REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1g1x_1_H DATA FIRST_RESID 30 DATA SEQUENCE DLRDYRNVEV LKRFLSXXXK ILPRXXTGLS GKEQRILAKT IKRARILGLL DATA SEQUENCE PFT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 D HA 0.000 nan 4.640 nan 0.000 0.175 30 D C 0.000 176.278 176.300 -0.037 0.000 2.045 30 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 30 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 31 L N 2.680 123.877 121.223 -0.043 0.000 2.552 31 L HA 0.146 4.486 4.340 -0.001 0.000 0.227 31 L C 2.088 178.925 176.870 -0.055 0.000 1.146 31 L CA 0.564 55.357 54.840 -0.079 0.000 0.858 31 L CB 0.068 42.079 42.059 -0.080 0.000 0.969 31 L HN 0.279 nan 8.230 nan 0.000 0.451 32 R N -0.942 119.549 120.500 -0.015 0.000 2.290 32 R HA 0.020 4.359 4.340 -0.001 0.000 0.197 32 R C 0.127 176.478 176.300 0.085 0.000 0.913 32 R CA -0.098 56.025 56.100 0.039 0.000 1.040 32 R CB 0.124 30.451 30.300 0.046 0.000 0.992 32 R HN 0.103 nan 8.270 nan 0.000 0.500 33 D N 0.986 121.380 120.400 -0.010 0.000 2.359 33 D HA -0.080 4.560 4.640 -0.001 0.000 0.250 33 D C 0.327 176.578 176.300 -0.082 0.000 1.264 33 D CA -0.274 53.660 54.000 -0.110 0.000 0.911 33 D CB 0.260 40.987 40.800 -0.121 0.000 1.056 33 D HN 0.239 nan 8.370 nan 0.000 0.499 34 Y N 1.955 122.228 120.300 -0.046 0.000 2.471 34 Y HA 0.317 4.867 4.550 -0.001 0.000 0.321 34 Y C 0.935 176.811 175.900 -0.040 0.000 1.195 34 Y CA -0.308 57.761 58.100 -0.051 0.000 1.272 34 Y CB -0.005 38.426 38.460 -0.047 0.000 1.097 34 Y HN 0.247 nan 8.280 nan 0.000 0.507 35 R N -0.247 120.146 120.500 -0.178 0.000 2.517 35 R HA 0.079 4.419 4.340 -0.001 0.000 0.265 35 R C 0.027 176.284 176.300 -0.071 0.000 0.921 35 R CA -0.122 55.907 56.100 -0.119 0.000 1.054 35 R CB 0.005 30.186 30.300 -0.197 0.000 1.340 35 R HN 0.306 nan 8.270 nan 0.000 0.551 36 N N 2.390 121.049 118.700 -0.068 0.000 3.027 36 N HA 0.000 4.740 4.740 -0.001 0.000 0.309 36 N C 1.053 176.561 175.510 -0.003 0.000 1.222 36 N CA -0.359 52.671 53.050 -0.034 0.000 1.187 36 N CB 0.399 38.870 38.487 -0.027 0.000 1.458 36 N HN -0.054 nan 8.380 nan 0.000 0.535 37 V N 1.264 121.176 119.914 -0.003 0.000 2.250 37 V HA -0.319 3.801 4.120 -0.001 0.000 0.253 37 V C 2.318 178.428 176.094 0.026 0.000 1.065 37 V CA 1.645 63.951 62.300 0.011 0.000 1.039 37 V CB -0.493 31.333 31.823 0.005 0.000 0.647 37 V HN 0.612 nan 8.190 nan 0.000 0.446 38 E N -0.274 119.937 120.200 0.019 0.000 2.110 38 E HA -0.304 4.046 4.350 -0.001 0.000 0.225 38 E C 2.267 178.897 176.600 0.050 0.000 1.063 38 E CA 2.250 58.665 56.400 0.025 0.000 0.906 38 E CB -0.838 28.871 29.700 0.015 0.000 0.795 38 E HN 0.493 nan 8.360 nan 0.000 0.479 39 V N 0.888 120.843 119.914 0.069 0.000 2.346 39 V HA -0.158 3.961 4.120 -0.001 0.000 0.244 39 V C 2.517 178.759 176.094 0.248 0.000 1.037 39 V CA 1.188 63.569 62.300 0.135 0.000 1.029 39 V CB -0.311 31.594 31.823 0.135 0.000 0.663 39 V HN 0.235 nan 8.190 nan 0.000 0.454 40 L N 0.263 121.584 121.223 0.164 0.000 2.013 40 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 40 L C 2.706 179.720 176.870 0.239 0.000 1.073 40 L CA 2.505 57.443 54.840 0.164 0.000 0.753 40 L CB -0.922 41.154 42.059 0.027 0.000 0.890 40 L HN 0.407 nan 8.230 nan 0.000 0.432 41 K N 0.128 120.606 120.400 0.129 0.000 2.107 41 K HA -0.262 4.058 4.320 -0.001 0.000 0.211 41 K C 2.204 178.870 176.600 0.108 0.000 1.049 41 K CA 1.487 57.828 56.287 0.089 0.000 0.927 41 K CB -0.064 32.464 32.500 0.048 0.000 0.714 41 K HN 0.125 nan 8.250 nan 0.000 0.452 42 R N -0.214 120.359 120.500 0.122 0.000 2.211 42 R HA -0.145 4.195 4.340 -0.001 0.000 0.240 42 R C 1.602 177.807 176.300 -0.158 0.000 1.144 42 R CA 1.139 57.220 56.100 -0.032 0.000 0.992 42 R CB -0.441 29.777 30.300 -0.137 0.000 0.869 42 R HN 0.287 nan 8.270 nan 0.000 0.462 43 F N -0.470 119.474 119.950 -0.010 0.000 2.727 43 F HA 0.239 4.766 4.527 0.000 0.000 0.302 43 F C 0.765 176.559 175.800 -0.011 0.000 1.097 43 F CA -0.180 57.815 58.000 -0.009 0.000 1.330 43 F CB 0.160 39.154 39.000 -0.009 0.000 1.084 43 F HN -0.230 nan 8.300 nan 0.000 0.578 44 L N 0.334 121.635 121.223 0.129 0.000 2.307 44 L HA 0.350 4.689 4.340 -0.001 0.000 0.282 44 L C 0.983 177.873 176.870 0.033 0.000 1.051 44 L CA -0.861 54.022 54.840 0.071 0.000 0.804 44 L CB 1.352 43.441 42.059 0.050 0.000 1.197 44 L HN 0.094 nan 8.230 nan 0.000 0.431 50 I N 2.967 123.560 120.570 0.037 0.000 2.352 50 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 50 I C 0.153 176.308 176.117 0.063 0.000 1.036 50 I CA -0.643 60.689 61.300 0.053 0.000 1.336 50 I CB 0.357 38.379 38.000 0.036 0.000 1.407 50 I HN 0.278 nan 8.210 nan 0.000 0.497 51 L N 9.147 130.424 121.223 0.089 0.000 2.499 51 L HA 0.150 4.490 4.340 -0.001 0.000 0.273 51 L C -1.800 175.115 176.870 0.075 0.000 1.195 51 L CA -1.432 53.452 54.840 0.072 0.000 0.882 51 L CB -0.190 41.907 42.059 0.063 0.000 1.133 51 L HN 0.373 nan 8.230 nan 0.000 0.483 52 P HA 0.156 nan 4.420 nan 0.000 0.274 52 P C -0.532 176.795 177.300 0.045 0.000 1.231 52 P CA -0.520 62.605 63.100 0.042 0.000 0.790 52 P CB 0.708 32.425 31.700 0.029 0.000 0.951 57 G N 3.486 112.307 108.800 0.035 0.000 2.498 57 G HA2 0.108 4.067 3.960 -0.001 0.000 0.219 57 G HA3 0.108 4.067 3.960 -0.001 0.000 0.219 57 G C 0.892 175.838 174.900 0.078 0.000 1.119 57 G CA 0.201 45.327 45.100 0.044 0.000 0.766 57 G HN 0.777 nan 8.290 nan 0.000 0.552 58 L N 1.113 122.418 121.223 0.136 0.000 2.535 58 L HA 0.061 4.401 4.340 -0.001 0.000 0.301 58 L C 1.393 178.301 176.870 0.063 0.000 1.275 58 L CA 0.193 55.100 54.840 0.112 0.000 0.843 58 L CB 0.234 42.370 42.059 0.129 0.000 1.094 58 L HN 0.325 nan 8.230 nan 0.000 0.532 59 S N 0.502 116.228 115.700 0.044 0.000 2.730 59 S HA 0.403 4.873 4.470 -0.001 0.000 0.284 59 S C 1.067 175.680 174.600 0.022 0.000 1.153 59 S CA -0.288 57.929 58.200 0.029 0.000 0.995 59 S CB 1.481 64.693 63.200 0.021 0.000 1.058 59 S HN 0.759 nan 8.310 nan 0.000 0.552 60 G N 1.073 109.883 108.800 0.016 0.000 2.586 60 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.218 60 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.218 60 G C 1.265 176.169 174.900 0.007 0.000 1.216 60 G CA 1.333 46.440 45.100 0.012 0.000 0.786 60 G HN 0.831 nan 8.290 nan 0.000 0.583 61 K N 0.543 120.946 120.400 0.005 0.000 2.097 61 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 61 K C 2.463 179.060 176.600 -0.004 0.000 1.050 61 K CA 1.430 57.717 56.287 0.000 0.000 0.938 61 K CB -0.147 32.353 32.500 0.000 0.000 0.718 61 K HN 0.515 nan 8.250 nan 0.000 0.442 62 E N 0.665 120.865 120.200 0.000 0.000 2.023 62 E HA -0.227 4.123 4.350 -0.001 0.000 0.196 62 E C 1.009 177.595 176.600 -0.023 0.000 1.003 62 E CA 0.929 57.325 56.400 -0.007 0.000 0.809 62 E CB -0.069 29.638 29.700 0.012 0.000 0.755 62 E HN 0.299 nan 8.360 nan 0.000 0.449 63 Q N 0.027 119.824 119.800 -0.005 0.000 2.793 63 Q HA -0.073 4.266 4.340 -0.001 0.000 0.220 63 Q C 0.544 176.530 176.000 -0.023 0.000 1.123 63 Q CA 1.130 56.926 55.803 -0.012 0.000 1.073 63 Q CB 0.511 29.259 28.738 0.015 0.000 1.315 63 Q HN 0.229 nan 8.270 nan 0.000 0.619 64 R N -0.906 119.579 120.500 -0.025 0.000 1.234 64 R HA -0.282 4.058 4.340 -0.001 0.000 0.032 64 R C 1.551 177.829 176.300 -0.036 0.000 0.957 64 R CA 1.478 57.564 56.100 -0.023 0.000 1.983 64 R CB -1.743 28.549 30.300 -0.014 0.000 0.180 64 R HN 0.758 nan 8.270 nan 0.000 0.729 65 I N 0.976 121.521 120.570 -0.042 0.000 2.233 65 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 65 I C 2.394 178.467 176.117 -0.074 0.000 1.093 65 I CA 1.479 62.751 61.300 -0.047 0.000 1.380 65 I CB -0.089 37.886 38.000 -0.041 0.000 1.067 65 I HN 0.434 nan 8.210 nan 0.000 0.413 66 L N 1.273 122.431 121.223 -0.109 0.000 1.944 66 L HA -0.233 4.106 4.340 -0.001 0.000 0.218 66 L C 2.606 179.398 176.870 -0.130 0.000 1.075 66 L CA 2.483 57.213 54.840 -0.184 0.000 0.767 66 L CB -1.099 40.805 42.059 -0.259 0.000 0.890 66 L HN 0.237 nan 8.230 nan 0.000 0.434 67 A N -0.729 122.037 122.820 -0.090 0.000 1.929 67 A HA -0.373 3.946 4.320 -0.001 0.000 0.221 67 A C 2.461 180.011 177.584 -0.057 0.000 1.211 67 A CA 2.676 54.678 52.037 -0.059 0.000 0.657 67 A CB -0.873 18.108 19.000 -0.033 0.000 0.827 67 A HN 0.607 nan 8.150 nan 0.000 0.462 68 K N -1.616 118.751 120.400 -0.055 0.000 2.097 68 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 68 K C 2.180 178.741 176.600 -0.065 0.000 1.050 68 K CA 1.639 57.893 56.287 -0.055 0.000 0.938 68 K CB -0.264 32.206 32.500 -0.051 0.000 0.718 68 K HN 0.594 nan 8.250 nan 0.000 0.442 69 T N 1.738 116.259 114.554 -0.054 0.000 2.737 69 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 69 T C 1.863 176.546 174.700 -0.030 0.000 1.038 69 T CA 1.092 63.182 62.100 -0.016 0.000 1.144 69 T CB -0.151 68.710 68.868 -0.011 0.000 0.866 69 T HN 0.143 nan 8.240 nan 0.000 0.434 70 I N 0.950 121.478 120.570 -0.068 0.000 2.208 70 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 70 I C 2.567 178.627 176.117 -0.096 0.000 1.097 70 I CA 1.485 62.738 61.300 -0.078 0.000 1.363 70 I CB -0.386 37.566 38.000 -0.080 0.000 1.051 70 I HN 0.254 nan 8.210 nan 0.000 0.413 71 K N 0.537 120.885 120.400 -0.086 0.000 2.097 71 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 71 K C 2.232 178.775 176.600 -0.096 0.000 1.049 71 K CA 1.311 57.544 56.287 -0.090 0.000 0.933 71 K CB -0.123 32.345 32.500 -0.052 0.000 0.717 71 K HN 0.362 nan 8.250 nan 0.000 0.442 72 R N 0.249 120.690 120.500 -0.098 0.000 2.093 72 R HA 0.032 4.371 4.340 -0.001 0.000 0.224 72 R C 2.385 178.650 176.300 -0.060 0.000 1.101 72 R CA 0.791 56.816 56.100 -0.124 0.000 0.979 72 R CB -0.281 29.851 30.300 -0.280 0.000 0.877 72 R HN 0.129 nan 8.270 nan 0.000 0.441 73 A N 1.997 124.804 122.820 -0.022 0.000 1.842 73 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 73 A C 2.046 179.583 177.584 -0.079 0.000 1.206 73 A CA 1.681 53.718 52.037 0.000 0.000 0.630 73 A CB -0.647 18.341 19.000 -0.021 0.000 0.839 73 A HN 0.231 nan 8.150 nan 0.000 0.447 74 R N -0.590 119.788 120.500 -0.203 0.000 2.165 74 R HA -0.224 4.116 4.340 -0.001 0.000 0.254 74 R C 1.952 178.115 176.300 -0.227 0.000 1.153 74 R CA 1.985 57.825 56.100 -0.433 0.000 0.971 74 R CB -0.755 29.041 30.300 -0.840 0.000 0.878 74 R HN 0.671 nan 8.270 nan 0.000 0.449 75 I N 0.575 121.107 120.570 -0.065 0.000 2.546 75 I HA -0.190 3.980 4.170 -0.001 0.000 0.255 75 I C 1.482 177.638 176.117 0.065 0.000 1.163 75 I CA 0.923 62.269 61.300 0.076 0.000 1.457 75 I CB -0.073 37.958 38.000 0.051 0.000 1.092 75 I HN 0.143 nan 8.210 nan 0.000 0.434 76 L N 0.959 122.204 121.223 0.035 0.000 2.688 76 L HA 0.267 4.607 4.340 -0.001 0.000 0.234 76 L C 1.438 178.336 176.870 0.047 0.000 1.192 76 L CA -0.002 54.869 54.840 0.051 0.000 0.984 76 L CB -0.458 41.645 42.059 0.074 0.000 1.232 76 L HN 0.405 nan 8.230 nan 0.000 0.465 77 G N 0.489 109.319 108.800 0.050 0.000 2.244 77 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.274 77 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.274 77 G C 0.868 175.781 174.900 0.022 0.000 1.002 77 G CA 0.725 45.857 45.100 0.054 0.000 0.740 77 G HN 0.460 nan 8.290 nan 0.000 0.516 78 L N -1.622 119.603 121.223 0.003 0.000 2.375 78 L HA 0.399 4.739 4.340 -0.001 0.000 0.215 78 L C 1.346 178.204 176.870 -0.020 0.000 1.108 78 L CA 0.447 55.288 54.840 0.002 0.000 0.830 78 L CB 0.024 42.091 42.059 0.014 0.000 0.959 78 L HN 0.202 nan 8.230 nan 0.000 0.457 79 L N 0.651 121.835 121.223 -0.064 0.000 2.381 79 L HA 0.478 4.818 4.340 -0.001 0.000 0.268 79 L C -2.345 174.431 176.870 -0.157 0.000 0.997 79 L CA -1.791 52.992 54.840 -0.095 0.000 0.818 79 L CB 2.798 44.789 42.059 -0.114 0.000 1.310 79 L HN -0.239 nan 8.230 nan 0.000 0.416 80 P HA 0.203 nan 4.420 nan 0.000 0.276 80 P C -0.004 177.202 177.300 -0.157 0.000 1.261 80 P CA -0.263 62.804 63.100 -0.054 0.000 0.800 80 P CB 1.090 32.804 31.700 0.023 0.000 1.066 81 F N -0.970 118.989 119.950 0.015 0.000 2.317 81 F HA 0.137 4.664 4.527 -0.001 0.000 0.290 81 F C 1.784 177.593 175.800 0.014 0.000 1.075 81 F CA 1.162 59.170 58.000 0.013 0.000 1.380 81 F CB 0.123 39.128 39.000 0.009 0.000 1.093 81 F HN 0.284 nan 8.300 nan 0.000 0.524 82 T N 0.000 114.674 114.554 0.200 0.000 0.000 82 T HA 0.000 4.350 4.350 -0.001 0.000 0.000 82 T CA 0.000 62.168 62.100 0.113 0.000 0.000 82 T CB 0.000 68.929 68.868 0.101 0.000 0.000 82 T HN 0.000 nan 8.240 nan 0.000 0.000