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 1gvd_1_A DATA FIRST_RESID 90 DATA SEQUENCE LIKGPWTKEE DQRLIKLVQK YGPKRWSVIA KHLKGRIGKQ CRERWHNHLN DATA SEQUENCE PE 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 90 L HA 0.000 nan 4.340 nan 0.000 0.249 90 L C 0.000 176.842 176.870 -0.046 0.000 1.165 90 L CA 0.000 54.818 54.840 -0.038 0.000 0.813 90 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 91 I N 1.819 122.359 120.570 -0.050 0.000 2.466 91 I HA 0.482 4.652 4.170 0.001 0.000 0.289 91 I C -0.344 175.727 176.117 -0.078 0.000 1.026 91 I CA -0.577 60.689 61.300 -0.057 0.000 1.078 91 I CB 1.843 39.820 38.000 -0.039 0.000 1.249 91 I HN 0.553 nan 8.210 nan 0.000 0.429 92 K N 2.826 123.157 120.400 -0.115 0.000 2.221 92 K HA 0.723 5.044 4.320 0.001 0.000 0.243 92 K C 0.521 177.034 176.600 -0.146 0.000 0.968 92 K CA -0.567 55.628 56.287 -0.153 0.000 0.846 92 K CB 2.810 35.162 32.500 -0.247 0.000 1.141 92 K HN 0.766 nan 8.250 nan 0.000 0.434 93 G N 1.312 110.036 108.800 -0.126 0.000 2.968 93 G HA2 0.230 4.191 3.960 0.001 0.000 0.206 93 G HA3 0.230 4.191 3.960 0.001 0.000 0.206 93 G C -2.132 172.721 174.900 -0.078 0.000 2.051 93 G CA -0.257 44.800 45.100 -0.073 0.000 0.773 93 G HN 0.382 nan 8.290 nan 0.000 0.741 94 P HA 0.133 nan 4.420 nan 0.000 0.267 94 P C -1.089 176.216 177.300 0.009 0.000 1.200 94 P CA 0.006 63.135 63.100 0.047 0.000 0.772 94 P CB 0.517 32.237 31.700 0.035 0.000 0.855 95 W N 1.569 122.853 121.300 -0.027 0.000 2.315 95 W HA 0.324 4.985 4.660 0.002 0.000 0.316 95 W C 0.839 177.349 176.519 -0.015 0.000 1.211 95 W CA 0.013 57.350 57.345 -0.014 0.000 1.201 95 W CB 0.358 29.809 29.460 -0.016 0.000 1.184 95 W HN 0.283 nan 8.180 nan 0.000 0.544 96 T N -0.647 114.015 114.554 0.180 0.000 2.902 96 T HA 0.325 4.676 4.350 0.001 0.000 0.280 96 T C 0.912 175.705 174.700 0.156 0.000 0.992 96 T CA -0.783 61.388 62.100 0.119 0.000 1.015 96 T CB 1.460 70.363 68.868 0.058 0.000 1.044 96 T HN 0.484 nan 8.240 nan 0.000 0.520 97 K N 0.346 120.808 120.400 0.102 0.000 2.147 97 K HA -0.110 4.210 4.320 0.001 0.000 0.205 97 K C 2.080 178.743 176.600 0.105 0.000 1.049 97 K CA 1.454 57.797 56.287 0.093 0.000 0.936 97 K CB -0.102 32.433 32.500 0.059 0.000 0.722 97 K HN 0.620 nan 8.250 nan 0.000 0.446 98 E N 1.082 121.338 120.200 0.094 0.000 2.072 98 E HA -0.145 4.206 4.350 0.001 0.000 0.191 98 E C 1.737 178.415 176.600 0.129 0.000 0.985 98 E CA 1.112 57.566 56.400 0.089 0.000 0.801 98 E CB 0.031 29.768 29.700 0.062 0.000 0.750 98 E HN 0.296 nan 8.360 nan 0.000 0.452 99 E N 0.481 120.783 120.200 0.170 0.000 2.072 99 E HA -0.182 4.169 4.350 0.001 0.000 0.191 99 E C 1.493 178.318 176.600 0.375 0.000 0.985 99 E CA 1.108 57.667 56.400 0.264 0.000 0.801 99 E CB -0.039 29.825 29.700 0.273 0.000 0.750 99 E HN 0.239 nan 8.360 nan 0.000 0.452 100 D N 0.433 121.035 120.400 0.336 0.000 2.123 100 D HA -0.181 4.460 4.640 0.001 0.000 0.196 100 D C 1.992 178.396 176.300 0.174 0.000 0.992 100 D CA 1.085 55.218 54.000 0.222 0.000 0.833 100 D CB -0.181 40.696 40.800 0.128 0.000 0.954 100 D HN 0.043 nan 8.370 nan 0.000 0.455 101 Q N 0.875 120.763 119.800 0.146 0.000 2.084 101 Q HA -0.056 4.284 4.340 0.001 0.000 0.202 101 Q C 2.045 178.119 176.000 0.123 0.000 0.978 101 Q CA 1.349 57.222 55.803 0.116 0.000 0.844 101 Q CB 0.016 28.807 28.738 0.087 0.000 0.898 101 Q HN 0.165 nan 8.270 nan 0.000 0.426 102 R N -0.548 120.036 120.500 0.140 0.000 2.096 102 R HA -0.116 4.225 4.340 0.001 0.000 0.235 102 R C 2.192 178.586 176.300 0.157 0.000 1.127 102 R CA 1.223 57.403 56.100 0.132 0.000 0.968 102 R CB -0.516 29.868 30.300 0.140 0.000 0.861 102 R HN 0.272 nan 8.270 nan 0.000 0.440 103 L N 1.302 122.658 121.223 0.220 0.000 2.046 103 L HA -0.121 4.219 4.340 0.001 0.000 0.208 103 L C 1.972 178.946 176.870 0.173 0.000 1.077 103 L CA 1.556 56.536 54.840 0.233 0.000 0.747 103 L CB -0.293 41.934 42.059 0.281 0.000 0.896 103 L HN 0.115 nan 8.230 nan 0.000 0.432 104 I N -0.603 120.080 120.570 0.190 0.000 2.163 104 I HA -0.302 3.868 4.170 0.001 0.000 0.243 104 I C 2.339 178.508 176.117 0.086 0.000 1.085 104 I CA 1.128 62.547 61.300 0.198 0.000 1.347 104 I CB -0.432 37.682 38.000 0.190 0.000 1.044 104 I HN 0.219 nan 8.210 nan 0.000 0.408 105 K N 0.633 121.072 120.400 0.064 0.000 2.097 105 K HA -0.075 4.245 4.320 0.001 0.000 0.205 105 K C 2.088 178.670 176.600 -0.030 0.000 1.050 105 K CA 1.280 57.573 56.287 0.010 0.000 0.938 105 K CB -0.493 32.013 32.500 0.010 0.000 0.718 105 K HN 0.350 nan 8.250 nan 0.000 0.442 106 L N 0.512 121.742 121.223 0.011 0.000 2.093 106 L HA -0.131 4.210 4.340 0.001 0.000 0.208 106 L C 2.339 179.200 176.870 -0.015 0.000 1.085 106 L CA 0.585 55.449 54.840 0.040 0.000 0.755 106 L CB -0.372 41.770 42.059 0.139 0.000 0.904 106 L HN -0.135 nan 8.230 nan 0.000 0.435 107 V N -0.485 119.349 119.914 -0.133 0.000 2.515 107 V HA -0.289 3.831 4.120 0.001 0.000 0.250 107 V C 2.416 178.343 176.094 -0.278 0.000 1.058 107 V CA 1.641 63.724 62.300 -0.363 0.000 1.064 107 V CB -0.398 30.937 31.823 -0.813 0.000 0.675 107 V HN 0.517 nan 8.190 nan 0.000 0.461 108 Q N 0.319 120.017 119.800 -0.170 0.000 2.084 108 Q HA -0.267 4.074 4.340 0.001 0.000 0.202 108 Q C 2.343 178.243 176.000 -0.165 0.000 0.978 108 Q CA 2.081 57.810 55.803 -0.124 0.000 0.844 108 Q CB -0.067 28.631 28.738 -0.066 0.000 0.898 108 Q HN 0.651 nan 8.270 nan 0.000 0.426 109 K N -0.952 119.314 120.400 -0.222 0.000 2.031 109 K HA -0.147 4.173 4.320 0.001 0.000 0.205 109 K C 1.288 177.627 176.600 -0.435 0.000 1.049 109 K CA 1.343 57.403 56.287 -0.378 0.000 0.939 109 K CB -0.014 32.139 32.500 -0.579 0.000 0.717 109 K HN 0.235 nan 8.250 nan 0.000 0.438 110 Y N -0.327 119.863 120.300 -0.183 0.000 2.497 110 Y HA 0.290 4.840 4.550 0.000 0.000 0.265 110 Y C 0.772 176.510 175.900 -0.270 0.000 1.111 110 Y CA 0.439 58.416 58.100 -0.205 0.000 1.288 110 Y CB 1.063 39.398 38.460 -0.208 0.000 1.082 110 Y HN 0.327 nan 8.280 nan 0.000 0.536 111 G N 0.874 109.560 108.800 -0.190 0.000 2.629 111 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 111 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 111 G C -2.710 171.878 174.900 -0.520 0.000 1.232 111 G CA -0.904 44.030 45.100 -0.277 0.000 0.803 111 G HN -0.086 nan 8.290 nan 0.000 0.638 112 P HA 0.154 nan 4.420 nan 0.000 0.246 112 P C 0.189 177.072 177.300 -0.695 0.000 1.675 112 P CA 0.915 63.607 63.100 -0.680 0.000 0.908 112 P CB -0.011 31.587 31.700 -0.169 0.000 1.890 113 K N 0.381 120.063 120.400 -1.197 0.000 1.994 113 K HA 0.239 4.559 4.320 0.001 0.000 0.249 113 K C -0.365 175.484 176.600 -1.251 0.000 0.688 113 K CA -0.821 54.757 56.287 -1.182 0.000 0.534 113 K CB 0.569 32.809 32.500 -0.435 0.000 1.597 113 K HN -0.300 nan 8.250 nan 0.000 0.464 114 R N 0.572 120.694 120.500 -0.631 0.000 3.266 114 R HA -0.222 4.118 4.340 0.001 0.000 0.245 114 R C 0.258 176.320 176.300 -0.396 0.000 0.941 114 R CA 1.149 57.007 56.100 -0.403 0.000 0.638 114 R CB -1.810 28.297 30.300 -0.321 0.000 1.019 114 R HN 0.483 nan 8.270 nan 0.000 0.462 115 W N 0.145 121.407 121.300 -0.063 0.000 2.342 115 W HA -0.259 4.401 4.660 0.000 0.000 0.297 115 W C 2.609 179.097 176.519 -0.051 0.000 1.213 115 W CA 1.134 58.452 57.345 -0.045 0.000 1.251 115 W CB -0.386 29.073 29.460 -0.001 0.000 1.136 115 W HN 0.399 nan 8.180 nan 0.000 0.526 116 S N 0.047 115.823 115.700 0.126 0.000 2.368 116 S HA -0.179 4.291 4.470 0.001 0.000 0.224 116 S C 1.709 176.281 174.600 -0.047 0.000 1.029 116 S CA 1.493 59.720 58.200 0.045 0.000 0.988 116 S CB -1.106 62.104 63.200 0.017 0.000 0.838 116 S HN 0.103 nan 8.310 nan 0.000 0.462 117 V N 2.170 121.993 119.914 -0.151 0.000 2.358 117 V HA -0.065 4.055 4.120 0.001 0.000 0.246 117 V C 2.467 178.418 176.094 -0.237 0.000 1.047 117 V CA 1.576 63.705 62.300 -0.285 0.000 1.035 117 V CB -0.812 30.692 31.823 -0.531 0.000 0.658 117 V HN 0.459 nan 8.190 nan 0.000 0.452 118 I N 0.743 121.203 120.570 -0.183 0.000 2.179 118 I HA -0.253 3.917 4.170 0.001 0.000 0.242 118 I C 2.666 178.877 176.117 0.157 0.000 1.088 118 I CA 1.599 62.925 61.300 0.043 0.000 1.357 118 I CB -0.550 37.508 38.000 0.097 0.000 1.051 118 I HN 0.297 nan 8.210 nan 0.000 0.409 119 A N 0.300 123.195 122.820 0.125 0.000 2.019 119 A HA -0.253 4.068 4.320 0.001 0.000 0.219 119 A C 2.321 179.918 177.584 0.022 0.000 1.164 119 A CA 1.572 53.676 52.037 0.110 0.000 0.644 119 A CB -0.529 18.534 19.000 0.105 0.000 0.805 119 A HN 0.351 nan 8.150 nan 0.000 0.449 120 K N -0.948 119.406 120.400 -0.076 0.000 2.280 120 K HA -0.165 4.155 4.320 0.001 0.000 0.202 120 K C 1.047 177.484 176.600 -0.272 0.000 1.047 120 K CA 1.273 57.436 56.287 -0.207 0.000 0.942 120 K CB -0.183 32.119 32.500 -0.330 0.000 0.739 120 K HN 0.683 nan 8.250 nan 0.000 0.457 121 H N -0.675 118.412 119.070 0.027 0.000 2.551 121 H HA 0.147 4.703 4.556 0.000 0.000 0.271 121 H C -0.306 175.053 175.328 0.052 0.000 0.984 121 H CA 0.271 56.348 56.048 0.049 0.000 1.164 121 H CB 0.382 30.195 29.762 0.085 0.000 1.437 121 H HN 0.054 nan 8.280 nan 0.000 0.550 122 L N 2.047 123.341 121.223 0.117 0.000 2.353 122 L HA 0.226 4.567 4.340 0.001 0.000 0.270 122 L C 0.070 176.939 176.870 -0.001 0.000 1.003 122 L CA -0.911 53.972 54.840 0.072 0.000 0.862 122 L CB 1.857 43.978 42.059 0.103 0.000 1.221 122 L HN -0.203 nan 8.230 nan 0.000 0.430 123 K N 2.164 122.555 120.400 -0.016 0.000 2.511 123 K HA 0.229 4.549 4.320 0.001 0.000 0.280 123 K C 1.143 177.696 176.600 -0.079 0.000 1.008 123 K CA 1.383 57.646 56.287 -0.040 0.000 1.050 123 K CB 0.338 32.819 32.500 -0.033 0.000 0.889 123 K HN 0.723 nan 8.250 nan 0.000 0.484 124 G N 3.299 112.055 108.800 -0.073 0.000 2.143 124 G HA2 -0.243 3.718 3.960 0.001 0.000 0.248 124 G HA3 -0.243 3.718 3.960 0.001 0.000 0.248 124 G C -0.318 174.510 174.900 -0.120 0.000 0.991 124 G CA 0.157 45.200 45.100 -0.095 0.000 0.689 124 G HN 0.503 nan 8.290 nan 0.000 0.522 125 R N -0.153 120.290 120.500 -0.094 0.000 2.750 125 R HA 0.749 5.090 4.340 0.001 0.000 0.281 125 R C 0.633 176.935 176.300 0.004 0.000 0.972 125 R CA -0.719 55.338 56.100 -0.071 0.000 0.912 125 R CB 1.531 31.782 30.300 -0.081 0.000 1.187 125 R HN 0.623 nan 8.270 nan 0.000 0.464 126 I N -2.618 117.974 120.570 0.036 0.000 2.863 126 I HA 0.553 4.723 4.170 0.001 0.000 0.311 126 I C 1.264 177.437 176.117 0.093 0.000 1.026 126 I CA -0.810 60.521 61.300 0.051 0.000 1.077 126 I CB 1.760 39.780 38.000 0.033 0.000 1.262 126 I HN 0.557 nan 8.210 nan 0.000 0.461 127 G N 2.725 111.586 108.800 0.101 0.000 2.513 127 G HA2 -0.333 3.628 3.960 0.001 0.000 0.219 127 G HA3 -0.333 3.628 3.960 0.001 0.000 0.219 127 G C 1.364 176.294 174.900 0.049 0.000 1.160 127 G CA 1.481 46.673 45.100 0.154 0.000 0.767 127 G HN 0.921 nan 8.290 nan 0.000 0.571 128 K N 0.065 120.470 120.400 0.008 0.000 2.147 128 K HA -0.066 4.255 4.320 0.001 0.000 0.205 128 K C 2.321 178.882 176.600 -0.065 0.000 1.049 128 K CA 1.480 57.724 56.287 -0.071 0.000 0.936 128 K CB -0.326 32.161 32.500 -0.022 0.000 0.722 128 K HN 0.386 nan 8.250 nan 0.000 0.446 129 Q N 0.573 120.405 119.800 0.052 0.000 2.119 129 Q HA -0.097 4.244 4.340 0.001 0.000 0.201 129 Q C 2.355 178.484 176.000 0.215 0.000 0.972 129 Q CA 1.690 57.603 55.803 0.183 0.000 0.847 129 Q CB -0.201 28.701 28.738 0.273 0.000 0.903 129 Q HN 0.449 nan 8.270 nan 0.000 0.433 130 C N 0.224 119.625 119.300 0.169 0.000 2.446 130 C HA -0.094 4.366 4.460 0.001 0.000 0.277 130 C C 2.649 177.388 174.990 -0.419 0.000 1.275 130 C CA 0.537 59.623 59.018 0.113 0.000 1.727 130 C CB -0.891 27.038 27.740 0.316 0.000 2.010 130 C HN 0.488 nan 8.230 nan 0.000 0.486 131 R N 1.076 121.020 120.500 -0.927 0.000 2.083 131 R HA -0.144 4.196 4.340 0.001 0.000 0.237 131 R C 2.082 178.037 176.300 -0.574 0.000 1.137 131 R CA 1.619 56.784 56.100 -1.558 0.000 0.951 131 R CB -0.230 29.223 30.300 -1.413 0.000 0.851 131 R HN 0.474 nan 8.270 nan 0.000 0.434 132 E N 0.302 120.322 120.200 -0.300 0.000 2.106 132 E HA -0.192 4.159 4.350 0.001 0.000 0.192 132 E C 2.004 178.508 176.600 -0.161 0.000 0.984 132 E CA 0.900 57.217 56.400 -0.139 0.000 0.806 132 E CB -0.237 29.425 29.700 -0.063 0.000 0.750 132 E HN 0.175 nan 8.360 nan 0.000 0.458 133 R N 0.811 121.174 120.500 -0.227 0.000 2.081 133 R HA -0.118 4.223 4.340 0.001 0.000 0.235 133 R C 2.052 178.219 176.300 -0.222 0.000 1.131 133 R CA 1.400 57.286 56.100 -0.356 0.000 0.960 133 R CB -0.744 28.943 30.300 -1.021 0.000 0.856 133 R HN 0.382 nan 8.270 nan 0.000 0.436 134 W N 0.366 121.444 121.300 -0.369 0.000 2.378 134 W HA -0.208 4.452 4.660 0.000 0.000 0.313 134 W C 1.310 177.676 176.519 -0.254 0.000 1.197 134 W CA 1.662 58.839 57.345 -0.281 0.000 1.304 134 W CB -0.408 28.912 29.460 -0.234 0.000 1.148 134 W HN 0.252 nan 8.180 nan 0.000 0.494 135 H N 0.110 119.112 119.070 -0.114 0.000 2.428 135 H HA -0.065 4.492 4.556 0.001 0.000 0.296 135 H C 1.784 176.936 175.328 -0.292 0.000 1.062 135 H CA 1.354 57.278 56.048 -0.208 0.000 1.350 135 H CB -0.476 29.250 29.762 -0.059 0.000 1.403 135 H HN 0.238 nan 8.280 nan 0.000 0.533 136 N N -0.326 118.228 118.700 -0.244 0.000 2.409 136 N HA -0.053 4.687 4.740 0.001 0.000 0.174 136 N C 1.363 176.467 175.510 -0.677 0.000 1.037 136 N CA 0.635 53.398 53.050 -0.478 0.000 0.898 136 N CB 0.320 38.424 38.487 -0.639 0.000 1.010 136 N HN 0.519 nan 8.380 nan 0.000 0.445 137 H N -0.683 118.264 119.070 -0.205 0.000 2.381 137 H HA 0.293 4.850 4.556 0.002 0.000 0.252 137 H C 1.882 177.066 175.328 -0.240 0.000 0.920 137 H CA 0.037 55.963 56.048 -0.203 0.000 1.100 137 H CB 0.632 30.268 29.762 -0.209 0.000 1.435 137 H HN -0.013 nan 8.280 nan 0.000 0.454 138 L N 0.404 121.503 121.223 -0.207 0.000 2.209 138 L HA 0.037 4.378 4.340 0.001 0.000 0.207 138 L C 0.505 177.053 176.870 -0.536 0.000 1.094 138 L CA 0.840 55.506 54.840 -0.290 0.000 0.790 138 L CB 0.032 41.982 42.059 -0.182 0.000 0.932 138 L HN 0.063 nan 8.230 nan 0.000 0.447 139 N N -0.033 118.182 118.700 -0.809 0.000 2.703 139 N HA 0.185 4.926 4.740 0.001 0.000 0.283 139 N C -2.567 172.656 175.510 -0.479 0.000 1.851 139 N CA -1.467 51.088 53.050 -0.825 0.000 0.826 139 N CB 0.795 38.306 38.487 -1.626 0.000 1.239 139 N HN -0.090 nan 8.380 nan 0.000 0.495 140 P HA 0.117 nan 4.420 nan 0.000 0.272 140 P C -0.173 177.054 177.300 -0.121 0.000 1.223 140 P CA 0.001 62.990 63.100 -0.185 0.000 0.784 140 P CB 1.094 32.701 31.700 -0.155 0.000 0.923 141 E N 0.000 120.151 120.200 -0.082 0.000 2.725 141 E HA 0.000 4.351 4.350 0.001 0.000 0.291 141 E CA 0.000 56.370 56.400 -0.050 0.000 0.976 141 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 141 E HN 0.000 nan 8.360 nan 0.000 0.440