# # NMRPipe-format Chemical Shift table 2010.327 # This Chemical Shift table format is used by PROMEGA, TALOS+, # SPARTA+, MFR, etc. # # PROMEGA reads protein backbone chemical shifts from a text # table and uses these shifts to predict cis or trans conformation # (omega angle) for any proline residues. The input must have # chemical shifts for a given proline and both of the # flanking amino acids. Other chemical shifts are not # used for proline conformation analysis, but if more # extensive chemical shifts are provided in the input, # these can be used for an initial analysis to determine if # any of the chemical shift types might require an offset # correction. # # In this example (plastocyanin) PRO residues 16 and 36 # are in cis conformation in the PDB. # # The required columns for chemical shift input are # RESID RESNAME ATOMNAME SHIFT, specified in any order. Other # columns are ignored. # # The shifts used by are HN N CA CB C HA HA2 HA3, # calibrated according to IUPAC recommendations. # Other shifts are ignored. # # The GLY HA2 and HA3 shifts are treated identically and so # they do not have to be stereospecifically assigned. # # The complete amino acid sequence must be specified with # DATA FIRST_RESID (the first residue ID for the sequence) # and DATA SEQUENCE lines. # # The residue specification in the RESNAME column can use either # one-letter or three-letter amino acid names. The residue type # given in the RESNAME column should match the corresponding # residue type in the SEQUENCE specification. # # The residue specification is case sensitive: # Residue Name "CYS" or "C" for reduced form (CB ~28 ppm) # Residue Name "cys" or "c" for oxydized form (CB ~42 ppm) # Residue Name "his" or "h" for protonated form (pH < ~6). # Residue Name "HIS" or "H" for unprotonated form. # About the Table Format: # The table is in the NMRPipe Generic Data Base (GDB) format, # consisting of columns separated by one or more spaces. # # The VARS line labels the column names (variables). The names # are case-sensitive. # # The FORMAT line specifies the column data type and specifies # the output format when the table values are written. The # format specifications are adapted from those used by the # UNIX/C "printf" function: %d for integers, %f or %e for # floating-point values, and %s for text. # # Blank lines are allowed, and comment lines like this one # can start with either the character # or the keyword REMARK. # # Since columns are space-separated, no individual item in the # table may contain spaces, and no all-blank values are allowed. REMARK Chemical shifts for plastocyanin DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN VARS RESID RESNAME ATOMNAME SHIFT FORMAT %4d %1s %4s %8.3f 1 I CA 59.390 1 I C 169.430 1 I HA 3.850 1 I CB 38.390 2 D N 128.963 2 D H 8.370 2 D CA 52.990 2 D C 174.830 2 D HA 5.280 2 D CB 41.290 3 V N 124.563 3 V H 8.860 3 V CA 60.490 3 V C 175.330 3 V HA 4.340 3 V CB 34.790 4 L N 126.263 4 L H 8.970 4 L CA 54.490 4 L C 176.930 4 L HA 4.840 4 L CB 42.490 5 L N 120.063 5 L H 8.610 5 L CA 53.590 5 L C 175.330 5 L HA 4.080 5 L CB 40.990 6 G N 116.263 6 G H 8.040 6 G CA 44.290 6 G C 172.830 6 G HA2 3.830 6 G HA3 5.220 7 A N 125.363 7 A H 8.240 7 A CA 50.490 7 A C 178.830 7 A HA 4.530 7 A CB 20.790 8 D N 119.763 8 D H 8.960 8 D CA 57.090 8 D C 177.230 8 D HA 4.230 8 D CB 39.790 9 D N 115.463 9 D H 7.670 9 D CA 53.090 9 D C 177.030 9 D HA 4.460 9 D CB 39.490 10 G N 108.763 10 G H 8.240 10 G CA 44.390 10 G C 174.430 10 G HA2 3.330 10 G HA3 4.270 11 S N 116.063 11 S H 8.070 11 S CA 59.890 11 S C 174.130 11 S HA 4.130 11 S CB 62.990 12 L N 126.363 12 L H 8.570 12 L CA 53.290 12 L C 173.330 12 L HA 4.070 12 L CB 38.590 13 A N 124.663 13 A H 7.100 13 A CA 50.090 13 A C 176.730 13 A HA 4.720 13 A CB 22.090 14 F N 120.863 14 F H 8.970 14 F CA 57.890 14 F C 176.230 14 F HA 5.000 14 F CB 40.390 15 V N 121.663 15 V H 8.990 15 V CA 58.990 15 V HA 4.590 15 V CB 33.990 16 P CA 63.290 16 P C 173.730 16 P HA 5.100 16 P CB 34.890 17 S N 107.663 17 S H 8.180 17 S CA 58.790 17 S C 174.430 17 S HA 4.710 17 S CB 64.490 18 E N 119.963 18 E H 7.550 18 E CA 54.990 18 E C 175.630 18 E HA 5.650 18 E CB 31.990 19 F N 119.163 19 F H 7.680 19 F CA 55.990 19 F C 173.230 19 F HA 5.050 19 F CB 38.890 20 S N 115.463 20 S H 8.680 20 S CA 56.390 20 S C 173.430 20 S HA 5.850 20 S CB 65.890 21 I N 115.263 21 I H 8.770 21 I CA 59.190 21 I C 174.430 21 I HA 4.840 21 I CB 42.490 22 S N 116.863 22 S H 8.290 22 S CA 56.490 22 S HA 5.280 22 S CB 62.990 23 P CA 64.190 23 P C 178.130 23 P HA 4.130 23 P CB 31.190 26 K N 122.063 26 K H 8.080 26 K CA 55.590 26 K C 175.830 26 K HA 4.360 26 K CB 33.590 27 I N 124.763 27 I H 8.890 27 I CA 60.490 27 I C 174.530 27 I HA 4.090 27 I CB 38.990 28 V N 126.963 28 V H 8.490 28 V CA 61.390 28 V C 174.830 28 V HA 4.100 28 V CB 30.990 29 F N 126.863 29 F H 9.020 29 F CA 57.190 29 F C 175.630 29 F HA 5.240 29 F CB 38.690 30 K N 123.263 30 K H 9.250 30 K CA 54.490 30 K C 175.830 30 K HA 4.780 30 K CB 35.190 31 N N 126.663 31 N H 9.110 31 N CA 54.290 31 N C 176.830 31 N HA 5.070 31 N CB 38.590 32 N N 128.763 32 N H 9.170 32 N CA 56.090 32 N C 173.030 32 N HA 5.250 32 N CB 42.090 33 A N 120.463 33 A H 9.150 33 A CA 52.390 33 A C 177.530 33 A HA 4.520 33 A CB 21.990 34 G N 110.563 34 G H 8.790 34 G CA 46.390 34 G C 171.630 34 G HA2 3.490 34 G HA3 3.580 35 F N 114.363 35 F H 5.720 35 F CA 51.390 35 F HA 3.170 35 F CB 36.390 36 P CA 62.490 36 P C 173.730 36 P HA 5.140 36 P CB 37.290 37 H N 116.263 37 H H 7.540 37 H CA 54.490 37 H C 175.130 37 H HA 5.820 37 H CB 38.090 38 N N 121.763 38 N H 10.010 38 N CA 53.290 38 N C 170.530 38 N HA 4.260 38 N CB 40.390 39 I N 114.263 39 I H 6.380 39 I CA 60.990 39 I C 173.430 39 I HA 4.350 39 I CB 39.290 40 V N 125.863 40 V H 8.810 40 V CA 60.490 40 V C 174.530 40 V HA 3.980 40 V CB 34.990 41 F N 122.263 41 F H 8.540 41 F CA 57.390 41 F C 175.030 41 F HA 4.640 41 F CB 39.690 42 D N 121.063 42 D H 8.450 42 D CA 53.490 42 D C 177.030 42 D HA 4.660 42 D CB 42.090 43 E N 125.763 43 E H 8.760 43 E CA 58.590 43 E C 176.430 43 E HA 4.010 43 E CB 29.390 44 D N 117.763 44 D H 8.380 44 D CA 54.990 44 D C 176.930 44 D HA 4.850 44 D CB 41.190 45 S N 116.563 45 S H 8.190 45 S CA 56.390 45 S C 172.830 45 S HA 4.790 45 S CB 63.990 46 I N 115.163 46 I H 7.140 46 I CA 58.490 46 I HA 5.040 46 I CB 39.290 47 P CA 62.790 47 P C 175.830 47 P HA 4.300 47 P CB 31.890 48 S N 115.563 48 S H 8.300 48 S CA 59.490 48 S C 175.830 48 S HA 4.250 48 S CB 62.890 49 G N 112.763 49 G H 8.770 49 G CA 44.890 49 G C 174.130 49 G HA2 3.670 49 G HA3 4.220 50 V N 121.063 50 V H 7.430 50 V CA 61.990 50 V C 174.230 50 V HA 3.940 50 V CB 32.290 51 D N 126.863 51 D H 8.340 51 D CA 51.990 51 D C 177.130 51 D HA 4.870 51 D CB 40.890 52 A N 129.863 52 A H 9.360 52 A CA 54.690 52 A C 179.730 52 A HA 3.810 52 A CB 18.290 53 S N 114.363 53 S H 8.700 53 S CA 61.290 53 S C 176.630 53 S HA 4.320 53 S CB 62.790 54 K N 119.063 54 K H 7.380 54 K CA 56.690 54 K C 177.830 54 K HA 4.430 54 K CB 32.790 55 I N 109.663 55 I H 7.030 55 I CA 60.790 55 I C 171.930 55 I HA 4.610 55 I CB 37.890 56 S N 110.463 56 S H 6.690 56 S CA 57.890 56 S C 175.230 56 S HA 5.050 56 S CB 66.590 57 M N 122.863 57 M H 8.360 57 M CA 56.690 57 M C 176.430 57 M HA 4.060 57 M CB 32.990 60 E N 114.163 60 E H 8.210 60 E CA 56.090 60 E C 176.030 60 E HA 4.190 60 E CB 29.590 61 D N 122.363 61 D H 7.660 61 D CA 53.590 61 D C 173.930 61 D HA 4.730 61 D CB 41.990 62 L N 119.063 62 L H 7.900 62 L CA 53.490 62 L C 176.130 62 L HA 4.560 62 L CB 46.090 63 L N 120.563 63 L H 8.950 63 L CA 54.090 63 L C 177.230 63 L HA 4.530 63 L CB 40.590 64 N N 124.463 64 N H 8.450 64 N CA 54.990 64 N C 174.130 64 N HA 4.640 64 N CB 41.490 65 A N 120.663 65 A H 8.120 65 A CA 49.890 65 A C 177.330 65 A HA 4.240 65 A CB 21.390 66 K N 125.463 66 K H 8.570 66 K CA 58.490 66 K C 177.130 66 K HA 3.220 66 K CB 32.090 67 G N 113.863 67 G H 8.720 67 G CA 44.990 67 G C 174.030 67 G HA2 3.520 67 G HA3 4.430 68 E N 120.563 68 E H 7.310 68 E CA 57.790 68 E C 176.030 68 E HA 4.350 68 E CB 31.790 69 T N 110.463 69 T H 8.320 69 T CA 58.990 69 T C 174.330 69 T HA 5.910 69 T CB 73.190 70 F N 121.363 70 F H 8.790 70 F CA 57.490 70 F C 173.430 70 F HA 4.960 70 F CB 43.490 71 E N 126.363 71 E H 7.920 71 E CA 53.690 71 E C 174.930 71 E HA 5.540 71 E CB 32.390 72 V N 119.863 72 V H 8.570 72 V CA 59.890 72 V C 172.330 72 V HA 4.240 72 V CB 35.390 73 A N 128.863 73 A H 8.310 73 A CA 50.190 73 A C 175.930 73 A HA 4.920 73 A CB 20.290 74 L N 120.463 74 L H 7.660 74 L CA 53.090 74 L C 176.230 74 L HA 4.500 74 L CB 43.090 76 N N 120.063 76 N H 7.950 76 N CA 53.590 76 N C 176.130 76 N HA 4.640 76 N CB 37.390 77 K N 124.763 77 K H 8.780 77 K CA 57.790 77 K C 175.730 77 K HA 4.030 77 K CB 33.290 78 G N 108.163 78 G H 8.760 78 G CA 43.490 78 G C 171.730 78 G HA2 3.860 78 G HA3 4.590 79 E N 119.263 79 E H 8.280 79 E CA 55.690 79 E C 175.730 79 E HA 5.020 79 E CB 31.790 80 Y N 122.763 80 Y H 9.600 80 Y CA 56.290 80 Y C 175.330 80 Y HA 5.440 80 Y CB 39.590 81 S N 118.663 81 S H 8.300 81 S CA 58.090 81 S C 172.630 81 S HA 5.270 81 S CB 64.490 82 F N 120.263 82 F H 7.990 82 F CA 54.790 82 F C 173.530 82 F HA 5.300 82 F CB 40.590 83 Y N 116.363 83 Y H 9.240 83 Y CA 55.890 83 Y C 171.130 83 Y HA 5.310 83 Y CB 40.690 84 C N 123.463 84 C H 7.800 84 C CA 56.890 84 C C 178.330 84 C HA 5.410 84 C CB 32.790 85 S N 122.863 85 S H 9.560 85 S CA 63.590 85 S HA 4.640 85 S CB 60.690 86 P CA 65.490 86 P C 179.530 86 P HA 4.280 86 P CB 30.190 87 H N 115.763 87 H H 8.370 87 H CA 55.790 87 H C 177.230 87 H HA 5.190 87 H CB 32.790 88 Q N 128.363 88 Q H 8.410 88 Q CA 60.390 88 Q C 179.830 88 Q HA 3.960 88 Q CB 27.990 89 G N 107.763 89 G H 9.050 89 G CA 45.890 89 G C 174.530 89 G HA2 3.840 89 G HA3 3.950 90 A N 121.963 90 A H 7.560 90 A CA 51.390 90 A C 177.730 90 A HA 4.610 90 A CB 19.090 91 G N 105.363 91 G H 7.980 91 G CA 44.990 91 G C 174.430 91 G HA2 3.810 91 G HA3 4.520 92 M N 123.463 92 M H 7.630 92 M CA 57.090 92 M C 172.330 92 M HA 4.690 92 M CB 30.690 93 V N 120.963 93 V H 7.910 93 V CA 59.690 93 V C 175.130 93 V HA 5.140 93 V CB 35.990 94 G N 112.563 94 G H 8.320 94 G CA 44.990 94 G C 171.430 94 G HA2 3.000 94 G HA3 4.460 95 K N 119.663 95 K H 8.400 95 K CA 55.390 95 K C 174.030 95 K HA 5.040 95 K CB 36.490 96 V N 121.763 96 V H 9.060 96 V CA 56.590 96 V C 173.530 96 V HA 4.900 96 V CB 33.290 97 T N 124.363 97 T H 8.280 97 T CA 61.490 97 T C 173.130 97 T HA 4.980 97 T CB 69.990 98 V N 128.763 98 V H 9.290 98 V CA 60.890 98 V C 176.130 98 V HA 4.650 98 V CB 31.490