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 1m7l_1_C DATA FIRST_RESID 81 DATA SEQUENCE GLPDVASLRQ QVEALQGQVQ HLQAAFSQYK KVELFPNGGI 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 81 G HA2 0.000 nan 3.960 nan 0.000 0.244 81 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 81 G C 0.000 174.901 174.900 0.001 0.000 0.946 81 G CA 0.000 45.100 45.100 0.001 0.000 0.502 82 L N -0.055 121.168 121.223 0.001 0.000 1.970 82 L HA -0.208 4.133 4.340 0.001 0.000 0.212 82 L C -0.165 176.705 176.870 0.001 0.000 1.071 82 L CA 4.428 59.269 54.840 0.001 0.000 0.751 82 L CB -1.932 40.128 42.059 0.001 0.000 0.889 82 L HN 0.369 8.600 8.230 0.001 0.000 0.432 83 P HA -0.258 4.162 4.420 0.001 0.000 0.216 83 P C 1.513 178.813 177.300 0.001 0.000 1.157 83 P CA 2.900 66.000 63.100 0.001 0.000 0.880 83 P CB -0.384 31.316 31.700 0.001 0.000 0.791 84 D N -4.543 115.858 120.400 0.001 0.000 2.178 84 D HA -0.193 4.448 4.640 0.001 0.000 0.201 84 D C 1.963 178.264 176.300 0.002 0.000 0.980 84 D CA 2.868 56.869 54.000 0.001 0.000 0.842 84 D CB -0.294 40.507 40.800 0.001 0.000 0.948 84 D HN 0.443 8.807 8.370 0.001 0.007 0.472 85 V N 0.130 120.045 119.914 0.002 0.000 2.233 85 V HA -0.590 3.531 4.120 0.002 0.000 0.247 85 V C 1.464 177.559 176.094 0.002 0.000 1.050 85 V CA 3.538 65.840 62.300 0.002 0.000 1.010 85 V CB -0.055 31.769 31.823 0.002 0.000 0.637 85 V HN -0.389 7.669 8.190 0.001 0.133 0.444 86 A N -2.997 119.824 122.820 0.002 0.000 2.067 86 A HA -0.257 4.064 4.320 0.003 0.000 0.219 86 A C 2.144 179.730 177.584 0.002 0.000 1.158 86 A CA 2.819 54.858 52.037 0.002 0.000 0.661 86 A CB -0.818 18.183 19.000 0.002 0.000 0.801 86 A HN -0.489 7.662 8.150 0.002 0.000 0.452 87 S N -1.569 114.132 115.700 0.002 0.000 2.453 87 S HA -0.255 4.216 4.470 0.002 0.000 0.231 87 S C 1.305 175.907 174.600 0.002 0.000 1.005 87 S CA 3.611 61.812 58.200 0.002 0.000 0.949 87 S CB 0.057 63.258 63.200 0.001 0.000 0.774 87 S HN -0.176 7.987 8.310 0.002 0.148 0.510 88 L N 0.209 121.433 121.223 0.003 0.000 2.395 88 L HA 0.003 4.345 4.340 0.004 0.000 0.218 88 L C 0.340 177.213 176.870 0.005 0.000 1.130 88 L CA 1.555 56.398 54.840 0.004 0.000 0.826 88 L CB -0.317 41.744 42.059 0.004 0.000 0.941 88 L HN -0.505 7.567 8.230 0.003 0.159 0.451 89 R N -1.462 119.040 120.500 0.004 0.000 2.093 89 R HA -0.221 4.123 4.340 0.006 0.000 0.224 89 R C 2.278 178.581 176.300 0.005 0.000 1.101 89 R CA 2.046 58.149 56.100 0.005 0.000 0.979 89 R CB -0.983 29.320 30.300 0.004 0.000 0.877 89 R HN -0.386 7.706 8.270 0.004 0.180 0.441 90 Q N -1.003 118.800 119.800 0.004 0.000 2.230 90 Q HA -0.106 4.527 4.340 0.004 -0.291 0.202 90 Q C 2.416 178.419 176.000 0.004 0.000 0.963 90 Q CA 2.141 57.946 55.803 0.003 0.000 0.866 90 Q CB -0.739 28.000 28.738 0.002 0.000 0.931 90 Q HN -0.542 7.637 8.270 0.003 0.093 0.452 91 Q N 0.302 120.105 119.800 0.004 0.000 2.167 91 Q HA -0.208 4.135 4.340 0.004 0.000 0.202 91 Q C 2.328 178.333 176.000 0.009 0.000 0.970 91 Q CA 2.955 58.761 55.803 0.005 0.000 0.855 91 Q CB 0.164 28.905 28.738 0.005 0.000 0.911 91 Q HN -0.416 7.743 8.270 0.004 0.113 0.438 92 V N -3.321 116.599 119.914 0.009 0.000 2.719 92 V HA -0.230 3.898 4.120 0.013 0.000 0.252 92 V C 1.508 177.611 176.094 0.015 0.000 1.065 92 V CA 3.740 66.047 62.300 0.012 0.000 1.086 92 V CB -0.687 31.142 31.823 0.011 0.000 0.700 92 V HN -0.407 7.649 8.190 0.008 0.139 0.467 93 E N 0.696 120.903 120.200 0.012 0.000 2.208 93 E HA -0.285 4.074 4.350 0.016 0.000 0.193 93 E C 2.110 178.719 176.600 0.016 0.000 0.988 93 E CA 2.727 59.135 56.400 0.013 0.000 0.828 93 E CB -0.595 29.110 29.700 0.009 0.000 0.763 93 E HN -0.302 7.931 8.360 0.009 0.133 0.478 94 A N -0.195 122.632 122.820 0.013 0.000 1.897 94 A HA -0.160 4.164 4.320 0.006 0.000 0.215 94 A C 1.902 179.502 177.584 0.027 0.000 1.181 94 A CA 2.796 54.841 52.037 0.012 0.000 0.620 94 A CB -0.583 18.421 19.000 0.006 0.000 0.821 94 A HN -0.361 7.651 8.150 0.010 0.144 0.443 95 L N -1.567 119.673 121.223 0.027 0.000 2.083 95 L HA -0.316 4.048 4.340 0.040 0.000 0.209 95 L C 1.574 178.472 176.870 0.047 0.000 1.083 95 L CA 2.843 57.704 54.840 0.035 0.000 0.752 95 L CB -0.232 41.843 42.059 0.025 0.000 0.899 95 L HN -0.476 7.674 8.230 0.021 0.093 0.433 96 Q N -2.174 117.651 119.800 0.041 0.000 2.311 96 Q HA -0.167 4.202 4.340 0.049 0.000 0.203 96 Q C 2.560 178.601 176.000 0.069 0.000 0.954 96 Q CA 2.485 58.317 55.803 0.048 0.000 0.885 96 Q CB -0.784 27.975 28.738 0.035 0.000 0.963 96 Q HN -0.076 8.112 8.270 0.032 0.102 0.471 97 G N 0.107 108.947 108.800 0.067 0.000 2.421 97 G HA2 -0.267 3.739 3.960 0.077 0.000 0.217 97 G HA3 -0.267 3.716 3.960 0.037 0.000 0.217 97 G C 1.477 176.497 174.900 0.200 0.000 1.143 97 G CA 1.610 46.758 45.100 0.080 0.000 0.784 97 G HN -0.204 7.955 8.290 0.049 0.161 0.541 98 Q N 1.466 121.390 119.800 0.207 0.000 2.079 98 Q HA -0.182 4.600 4.340 0.736 0.000 0.200 98 Q C 2.626 178.748 176.000 0.202 0.000 0.974 98 Q CA 2.831 58.856 55.803 0.370 0.000 0.840 98 Q CB -0.374 28.483 28.738 0.199 0.000 0.898 98 Q HN -0.443 7.787 8.270 0.122 0.113 0.430 99 V N -0.081 119.896 119.914 0.104 0.000 2.548 99 V HA -0.320 3.794 4.120 -0.010 0.000 0.249 99 V C 1.719 177.843 176.094 0.051 0.000 1.055 99 V CA 2.717 65.042 62.300 0.040 0.000 1.065 99 V CB -0.280 31.569 31.823 0.044 0.000 0.681 99 V HN -0.534 7.718 8.190 0.103 0.000 0.462 100 Q N -0.907 118.954 119.800 0.101 0.000 2.123 100 Q HA -0.261 4.124 4.340 0.075 0.000 0.199 100 Q C 2.094 178.166 176.000 0.120 0.000 0.966 100 Q CA 2.929 58.791 55.803 0.098 0.000 0.845 100 Q CB -0.470 28.323 28.738 0.093 0.000 0.907 100 Q HN -0.083 8.245 8.270 0.126 0.017 0.439 101 H N -0.820 118.274 119.070 0.040 0.000 2.535 101 H HA 0.003 4.586 4.556 0.045 0.000 0.273 101 H C 1.409 176.772 175.328 0.059 0.000 0.983 101 H CA 1.945 58.019 56.048 0.043 0.000 1.238 101 H CB 0.248 30.028 29.762 0.031 0.000 1.412 101 H HN -0.320 8.180 8.280 0.367 0.000 0.562 102 L N 1.084 122.055 121.223 -0.421 0.000 2.240 102 L HA -0.095 4.002 4.340 -0.407 0.000 0.211 102 L C 2.107 178.962 176.870 -0.025 0.000 1.106 102 L CA 2.448 57.087 54.840 -0.335 0.000 0.793 102 L CB -0.323 41.540 42.059 -0.327 0.000 0.927 102 L HN -0.205 7.707 8.230 -0.284 0.147 0.446 103 Q N -0.732 119.109 119.800 0.069 0.000 2.245 103 Q HA -0.221 4.344 4.340 0.374 0.000 0.201 103 Q C 2.080 178.175 176.000 0.159 0.000 0.955 103 Q CA 2.353 58.272 55.803 0.192 0.000 0.870 103 Q CB -0.332 28.479 28.738 0.123 0.000 0.945 103 Q HN -0.310 7.850 8.270 0.022 0.123 0.461 104 A N -0.550 122.329 122.820 0.099 0.000 1.841 104 A HA -0.270 4.089 4.320 0.065 0.000 0.216 104 A C 2.291 179.924 177.584 0.081 0.000 1.199 104 A CA 2.798 54.885 52.037 0.082 0.000 0.621 104 A CB -1.000 18.057 19.000 0.095 0.000 0.835 104 A HN -0.376 7.753 8.150 0.073 0.065 0.445 105 A N -0.957 121.923 122.820 0.100 0.000 1.908 105 A HA -0.233 4.103 4.320 0.026 0.000 0.218 105 A C 2.181 179.878 177.584 0.190 0.000 1.181 105 A CA 2.659 54.772 52.037 0.128 0.000 0.627 105 A CB -0.682 18.464 19.000 0.243 0.000 0.818 105 A HN -0.179 8.018 8.150 0.078 0.000 0.445 106 F N -0.694 119.341 119.950 0.142 0.000 2.202 106 F HA -0.334 4.446 4.527 0.422 0.000 0.301 106 F C 1.657 177.476 175.800 0.032 0.000 1.082 106 F CA 0.020 58.126 58.000 0.176 0.000 1.313 106 F CB -0.668 38.384 39.000 0.087 0.000 1.024 106 F HN -0.104 8.272 8.300 0.316 0.113 0.495 107 S N -1.427 114.355 115.700 0.137 0.000 2.400 107 S HA -0.476 3.969 4.470 -0.042 0.000 0.232 107 S C 2.144 176.698 174.600 -0.075 0.000 1.025 107 S CA 3.238 61.432 58.200 -0.009 0.000 0.993 107 S CB -0.197 62.992 63.200 -0.018 0.000 0.808 107 S HN -0.307 7.954 8.310 0.153 0.141 0.478 108 Q N -0.287 119.405 119.800 -0.181 0.000 2.062 108 Q HA -0.220 4.005 4.340 -0.191 0.000 0.196 108 Q C 3.114 178.965 176.000 -0.248 0.000 0.967 108 Q CA 2.529 58.147 55.803 -0.309 0.000 0.832 108 Q CB 0.169 28.571 28.738 -0.560 0.000 0.899 108 Q HN -0.442 7.588 8.270 -0.195 0.124 0.442 109 Y N -1.375 119.009 120.300 0.141 0.000 2.509 109 Y HA -0.235 4.392 4.550 0.128 0.000 0.293 109 Y C 2.291 178.277 175.900 0.143 0.000 1.133 109 Y CA 1.417 59.624 58.100 0.178 0.000 1.283 109 Y CB -0.955 37.663 38.460 0.263 0.000 1.001 109 Y HN -0.589 7.384 8.280 -0.513 0.000 0.555 110 K N 0.979 121.460 120.400 0.136 0.000 2.148 110 K HA -0.243 3.999 4.320 -0.131 0.000 0.204 110 K C 0.635 177.194 176.600 -0.070 0.000 1.050 110 K CA 2.585 58.827 56.287 -0.075 0.000 0.942 110 K CB -0.001 32.378 32.500 -0.202 0.000 0.724 110 K HN 0.228 8.301 8.250 0.111 0.244 0.446 111 K N -3.986 116.373 120.400 -0.069 0.000 2.675 111 K HA 0.184 4.419 4.320 -0.141 0.000 0.213 111 K C 0.298 176.811 176.600 -0.146 0.000 1.074 111 K CA -0.217 55.992 56.287 -0.129 0.000 1.172 111 K CB -1.313 31.097 32.500 -0.150 0.000 0.927 111 K HN -0.642 7.559 8.250 -0.053 0.017 0.471 112 V N -0.837 119.071 119.914 -0.009 0.000 2.685 112 V HA -0.083 4.109 4.120 0.120 0.000 0.244 112 V C 0.120 176.292 176.094 0.129 0.000 1.054 112 V CA 0.799 63.165 62.300 0.110 0.000 1.076 112 V CB 0.981 32.943 31.823 0.232 0.000 0.725 112 V HN -0.605 7.417 8.190 0.032 0.187 0.467 113 E N 0.406 120.647 120.200 0.068 0.000 2.035 113 E HA 0.127 4.572 4.350 0.159 0.000 0.271 113 E C -0.496 176.109 176.600 0.007 0.000 0.953 113 E CA -0.377 56.071 56.400 0.081 0.000 0.777 113 E CB -0.335 29.411 29.700 0.076 0.000 1.104 113 E HN -0.217 8.171 8.360 0.046 0.000 0.408 114 L N -0.458 120.779 121.223 0.022 0.000 3.760 114 L HA 0.334 4.672 4.340 -0.003 0.000 0.405 114 L C -0.491 176.435 176.870 0.094 0.000 0.943 114 L CA 0.741 55.561 54.840 -0.033 0.000 1.739 114 L CB 1.213 43.165 42.059 -0.179 0.000 2.459 114 L HN -0.172 8.146 8.230 0.147 0.000 0.586 115 F N -1.245 118.712 119.950 0.012 0.000 2.749 115 F HA 0.587 5.119 4.527 0.009 0.000 0.380 115 F C -1.981 173.828 175.800 0.014 0.000 1.365 115 F CA -3.800 54.207 58.000 0.011 0.000 1.186 115 F CB -2.498 36.508 39.000 0.010 0.000 1.080 115 F HN -0.432 8.111 8.300 0.406 0.000 0.513 116 P HA 0.027 4.512 4.420 0.108 0.000 0.275 116 P C -0.529 176.791 177.300 0.033 0.000 1.270 116 P CA -0.646 62.529 63.100 0.125 0.000 0.791 116 P CB 0.597 32.365 31.700 0.113 0.000 1.089 117 N N -2.298 116.405 118.700 0.005 0.000 2.424 117 N HA -0.058 4.664 4.740 -0.029 0.000 0.257 117 N C 0.236 175.749 175.510 0.006 0.000 1.250 117 N CA 0.117 53.160 53.050 -0.012 0.000 0.946 117 N CB 0.245 38.720 38.487 -0.020 0.000 1.175 117 N HN 0.063 8.452 8.380 0.014 0.000 0.477 118 G N -2.364 106.436 108.800 0.000 0.000 2.368 118 G HA2 -0.061 3.903 3.960 0.007 0.000 0.293 118 G HA3 -0.061 3.906 3.960 0.011 0.000 0.293 118 G C -1.072 173.829 174.900 0.002 0.000 1.467 118 G CA -0.019 45.085 45.100 0.006 0.000 0.804 118 G HN 0.120 8.405 8.290 -0.008 0.000 0.535 119 G N -0.622 108.180 108.800 0.003 0.000 2.615 119 G HA2 -0.117 3.845 3.960 0.003 0.000 0.218 119 G HA3 -0.117 3.843 3.960 0.001 0.000 0.218 119 G C -1.408 173.492 174.900 -0.000 0.000 1.339 119 G CA -0.504 44.597 45.100 0.002 0.000 0.884 119 G HN -0.087 8.206 8.290 0.005 0.000 0.559 120 I N 0.000 120.569 120.570 -0.001 0.000 2.984 120 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 120 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 120 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 120 I HN 0.000 8.209 8.210 -0.001 0.000 0.494