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 1cxr_8_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TSEAIcATYT GcIIIPGATc PGDYAN 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 1 T HA 0.000 4.393 4.350 0.072 0.000 0.228 1 T C 0.000 174.732 174.700 0.053 0.000 1.109 1 T CA 0.000 62.134 62.100 0.056 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 T N 5.285 119.879 114.554 0.067 0.000 2.824 2 T HA 0.277 4.624 4.350 -0.004 0.000 0.280 2 T C -1.546 173.156 174.700 0.003 0.000 0.995 2 T CA -0.043 62.063 62.100 0.011 0.000 1.009 2 T CB 1.644 70.495 68.868 -0.028 0.000 0.955 2 T HN 0.134 8.435 8.240 0.102 0.000 0.452 3 c N 4.237 122.833 118.600 -0.006 0.000 2.411 3 c HA 0.383 5.097 4.570 0.023 -0.130 0.330 3 c C -1.046 172.989 174.090 -0.092 0.000 1.224 3 c CA -0.366 55.979 56.329 0.027 0.000 1.770 3 c CB 1.897 44.496 42.510 0.149 0.000 2.297 3 c HN 0.530 8.758 8.230 -0.004 0.000 0.507 4 c N 5.013 123.515 118.600 -0.164 0.000 2.614 4 c HA 0.364 4.654 4.570 -0.467 0.000 0.320 4 c C -1.329 172.466 174.090 -0.492 0.000 1.200 4 c CA -2.356 53.762 56.329 -0.351 0.000 1.700 4 c CB 1.644 44.028 42.510 -0.211 0.000 2.275 4 c HN 0.415 8.597 8.230 -0.080 0.000 0.492 5 P HA -0.020 4.073 4.420 -0.545 0.000 0.213 5 P C -0.793 176.386 177.300 -0.202 0.000 1.169 5 P CA 1.015 63.762 63.100 -0.588 0.000 0.885 5 P CB 0.652 31.999 31.700 -0.588 0.000 0.779 6 S N -2.351 113.250 115.700 -0.165 0.000 2.687 6 S HA 0.201 4.640 4.470 -0.052 0.000 0.283 6 S C 0.931 175.496 174.600 -0.058 0.000 1.170 6 S CA -1.658 56.496 58.200 -0.077 0.000 1.008 6 S CB 3.190 66.357 63.200 -0.054 0.000 1.026 6 S HN -0.512 7.677 8.310 -0.202 0.000 0.541 7 I N 1.210 121.764 120.570 -0.026 0.000 2.546 7 I HA -0.273 3.892 4.170 -0.008 0.000 0.255 7 I C 1.438 177.554 176.117 -0.001 0.000 1.163 7 I CA 2.379 63.674 61.300 -0.009 0.000 1.457 7 I CB -0.246 37.754 38.000 0.000 0.000 1.092 7 I HN 0.596 8.795 8.210 -0.019 0.000 0.434 8 V N 1.299 121.210 119.914 -0.006 0.000 2.343 8 V HA -0.428 3.697 4.120 0.008 0.000 0.247 8 V C 1.844 177.944 176.094 0.010 0.000 1.051 8 V CA 3.736 66.038 62.300 0.003 0.000 1.036 8 V CB -0.982 30.840 31.823 -0.001 0.000 0.654 8 V HN -0.333 7.835 8.190 -0.012 0.015 0.451 9 A N -0.667 122.147 122.820 -0.010 0.000 1.908 9 A HA -0.311 4.015 4.320 0.010 0.000 0.218 9 A C 1.945 179.555 177.584 0.044 0.000 1.181 9 A CA 3.074 55.106 52.037 -0.008 0.000 0.627 9 A CB -0.497 18.457 19.000 -0.077 0.000 0.818 9 A HN -0.084 8.048 8.150 -0.030 0.000 0.445 10 R N -1.375 119.149 120.500 0.039 0.000 2.075 10 R HA -0.242 4.213 4.340 0.191 0.000 0.232 10 R C 2.072 178.449 176.300 0.128 0.000 1.126 10 R CA 2.175 58.345 56.100 0.116 0.000 0.963 10 R CB -0.469 29.874 30.300 0.072 0.000 0.858 10 R HN -0.469 7.713 8.270 0.003 0.089 0.435 11 S N -1.595 114.144 115.700 0.065 0.000 2.400 11 S HA -0.287 4.204 4.470 0.035 0.000 0.232 11 S C 2.444 177.071 174.600 0.044 0.000 1.025 11 S CA 3.425 61.650 58.200 0.042 0.000 0.993 11 S CB -0.304 62.910 63.200 0.022 0.000 0.808 11 S HN 0.203 8.359 8.310 0.044 0.180 0.478 12 N N 0.594 119.334 118.700 0.067 0.000 2.207 12 N HA -0.200 4.561 4.740 0.034 0.000 0.182 12 N C 2.536 178.112 175.510 0.109 0.000 1.020 12 N CA 3.092 56.181 53.050 0.066 0.000 0.858 12 N CB 0.321 38.848 38.487 0.066 0.000 0.991 12 N HN -0.216 8.098 8.380 0.071 0.108 0.427 13 F N 2.721 122.663 119.950 -0.013 0.000 2.216 13 F HA -0.276 4.249 4.527 -0.004 0.000 0.300 13 F C 0.840 176.635 175.800 -0.008 0.000 1.085 13 F CA 2.481 60.476 58.000 -0.008 0.000 1.326 13 F CB 0.019 39.013 39.000 -0.009 0.000 1.027 13 F HN 0.325 8.609 8.300 0.274 0.181 0.497 14 N N -1.086 117.562 118.700 -0.086 0.000 2.205 14 N HA -0.311 4.248 4.740 -0.302 0.000 0.186 14 N C 2.145 177.546 175.510 -0.181 0.000 1.015 14 N CA 3.068 56.011 53.050 -0.179 0.000 0.862 14 N CB -0.710 37.740 38.487 -0.061 0.000 0.986 14 N HN 0.201 8.506 8.380 0.059 0.111 0.429 15 V N -0.413 119.435 119.914 -0.110 0.000 2.667 15 V HA -0.243 3.828 4.120 -0.083 0.000 0.252 15 V C 1.475 177.499 176.094 -0.117 0.000 1.065 15 V CA 3.692 65.939 62.300 -0.088 0.000 1.083 15 V CB -0.675 31.121 31.823 -0.046 0.000 0.692 15 V HN -0.302 7.724 8.190 -0.060 0.128 0.468 16 c N -1.411 117.091 118.600 -0.163 0.000 2.468 16 c HA -0.178 4.338 4.570 -0.090 0.000 0.277 16 c C 1.723 175.664 174.090 -0.249 0.000 1.400 16 c CA 1.590 57.823 56.329 -0.160 0.000 1.770 16 c CB -1.918 40.551 42.510 -0.068 0.000 1.905 16 c HN -0.257 7.706 8.230 -0.179 0.160 0.519 17 R N -2.497 117.781 120.500 -0.371 0.000 2.140 17 R HA -0.056 4.110 4.340 -0.291 0.000 0.213 17 R C 0.897 177.091 176.300 -0.176 0.000 1.059 17 R CA 0.191 56.098 56.100 -0.322 0.000 1.000 17 R CB -0.332 29.717 30.300 -0.419 0.000 0.910 17 R HN -0.844 7.012 8.270 -0.411 0.168 0.455 18 L N -0.432 120.701 121.223 -0.149 0.000 2.466 18 L HA 0.222 4.510 4.340 -0.085 0.000 0.257 18 L C -0.574 176.252 176.870 -0.075 0.000 1.189 18 L CA -1.262 53.522 54.840 -0.095 0.000 0.813 18 L CB -0.194 41.818 42.059 -0.079 0.000 1.118 18 L HN -0.204 7.737 8.230 -0.168 0.189 0.471 19 P HA 0.012 4.406 4.420 -0.044 0.000 0.245 19 P C 0.118 177.395 177.300 -0.039 0.000 1.212 19 P CA 0.720 63.795 63.100 -0.043 0.000 0.774 19 P CB -0.115 31.565 31.700 -0.034 0.000 0.999 20 G N -1.612 107.162 108.800 -0.043 0.000 2.442 20 G HA2 -0.236 3.705 3.960 -0.032 0.000 0.219 20 G HA3 -0.236 3.700 3.960 -0.039 0.000 0.219 20 G C -0.238 174.639 174.900 -0.038 0.000 1.141 20 G CA 1.450 46.528 45.100 -0.038 0.000 0.763 20 G HN 0.310 8.498 8.290 -0.050 0.073 0.554 21 T N -0.998 113.529 114.554 -0.045 0.000 3.431 21 T HA -0.001 4.327 4.350 -0.037 0.000 0.207 21 T C -1.102 173.573 174.700 -0.042 0.000 0.979 21 T CA -0.027 62.048 62.100 -0.043 0.000 1.141 21 T CB 1.871 70.711 68.868 -0.047 0.000 1.278 21 T HN -0.829 7.377 8.240 -0.054 0.003 0.334 22 S N 1.176 116.846 115.700 -0.051 0.000 3.356 22 S HA -0.384 4.199 4.470 -0.051 -0.143 0.376 22 S C 0.145 174.730 174.600 -0.025 0.000 0.924 22 S CA 1.254 59.427 58.200 -0.045 0.000 1.316 22 S CB -0.985 62.184 63.200 -0.052 0.000 0.922 22 S HN -0.210 8.063 8.310 -0.062 0.000 0.553 23 E N 2.230 122.417 120.200 -0.020 0.000 2.045 23 E HA -0.032 4.310 4.350 -0.014 0.000 0.190 23 E C -0.232 176.372 176.600 0.007 0.000 0.968 23 E CA 1.698 58.090 56.400 -0.013 0.000 0.813 23 E CB 0.826 30.511 29.700 -0.025 0.000 0.780 23 E HN 0.454 8.799 8.360 -0.024 0.000 0.455 24 A N -2.385 120.448 122.820 0.022 0.000 3.065 24 A HA 0.205 4.550 4.320 0.042 0.000 0.293 24 A C -1.915 175.719 177.584 0.083 0.000 1.213 24 A CA -0.750 51.317 52.037 0.050 0.000 0.667 24 A CB 1.471 20.507 19.000 0.061 0.000 1.412 24 A HN -0.408 7.753 8.150 0.019 0.000 0.601 25 I N 0.333 120.967 120.570 0.108 0.000 2.357 25 I HA -0.078 4.188 4.170 0.160 0.000 0.300 25 I C -0.129 176.101 176.117 0.188 0.000 1.159 25 I CA 0.425 61.811 61.300 0.142 0.000 1.339 25 I CB -1.384 36.682 38.000 0.110 0.000 1.458 25 I HN 0.064 8.333 8.210 0.098 0.000 0.577 26 c N 6.350 125.085 118.600 0.226 0.000 2.618 26 c HA 0.063 4.805 4.570 0.286 0.000 0.264 26 c C 0.506 174.743 174.090 0.244 0.000 1.334 26 c CA -0.427 56.055 56.329 0.255 0.000 1.731 26 c CB -1.663 40.969 42.510 0.202 0.000 1.852 26 c HN 0.276 8.650 8.230 0.240 0.000 0.566 27 A N 0.169 123.115 122.820 0.210 0.000 1.927 27 A HA -0.302 3.705 4.320 -0.523 0.000 0.220 27 A C 1.457 178.979 177.584 -0.104 0.000 1.185 27 A CA 2.532 54.492 52.037 -0.128 0.000 0.639 27 A CB -0.531 18.400 19.000 -0.115 0.000 0.820 27 A HN 0.254 8.525 8.150 0.288 0.052 0.451 28 T N -2.462 112.096 114.554 0.007 0.000 3.035 28 T HA 0.011 4.544 4.350 -0.051 -0.214 0.259 28 T C 0.501 175.215 174.700 0.024 0.000 1.078 28 T CA 2.693 64.785 62.100 -0.014 0.000 1.132 28 T CB 0.790 69.643 68.868 -0.025 0.000 0.900 28 T HN -0.335 7.942 8.240 0.063 0.001 0.480 29 Y N 1.450 121.751 120.300 0.001 0.000 2.547 29 Y HA 0.096 4.647 4.550 0.003 0.000 0.325 29 Y C -0.666 175.243 175.900 0.015 0.000 1.165 29 Y CA -0.393 57.714 58.100 0.011 0.000 1.300 29 Y CB -0.528 37.948 38.460 0.027 0.000 1.126 29 Y HN -0.529 7.789 8.280 0.245 0.109 0.513 30 T N -0.776 113.878 114.554 0.166 0.000 3.332 30 T HA 0.143 4.567 4.350 0.123 0.000 0.304 30 T C 0.764 175.470 174.700 0.010 0.000 0.971 30 T CA -0.762 61.399 62.100 0.101 0.000 0.954 30 T CB 0.233 69.178 68.868 0.130 0.000 1.175 30 T HN -0.585 7.604 8.240 0.087 0.103 0.519 31 G N 1.310 110.106 108.800 -0.007 0.000 2.498 31 G HA2 -0.379 3.558 3.960 -0.038 0.000 0.229 31 G HA3 -0.379 3.543 3.960 -0.063 0.000 0.229 31 G C -0.020 174.808 174.900 -0.121 0.000 1.156 31 G CA 0.852 45.918 45.100 -0.057 0.000 0.680 31 G HN -0.470 7.833 8.290 0.021 0.000 0.512 32 c N 2.149 120.642 118.600 -0.178 0.000 2.779 32 c HA -0.167 4.217 4.570 -0.309 0.000 0.334 32 c C -0.322 173.667 174.090 -0.169 0.000 1.406 32 c CA 0.908 57.082 56.329 -0.259 0.000 2.281 32 c CB 0.181 42.444 42.510 -0.412 0.000 2.437 32 c HN -0.623 7.412 8.230 -0.161 0.098 0.748 33 I N -5.449 115.038 120.570 -0.139 0.000 3.239 33 I HA 0.459 4.591 4.170 -0.065 0.000 0.314 33 I C -1.566 174.504 176.117 -0.078 0.000 1.126 33 I CA -1.763 59.501 61.300 -0.060 0.000 0.973 33 I CB 3.051 41.073 38.000 0.037 0.000 1.252 33 I HN -0.526 7.588 8.210 -0.160 0.000 0.463 34 I N 0.779 121.327 120.570 -0.036 0.000 2.315 34 I HA 0.126 4.271 4.170 -0.041 0.000 0.291 34 I C -0.422 175.693 176.117 -0.002 0.000 1.006 34 I CA -0.235 61.051 61.300 -0.023 0.000 1.265 34 I CB 0.170 38.166 38.000 -0.006 0.000 1.387 34 I HN 0.023 8.222 8.210 -0.020 0.000 0.475 35 I N 3.434 124.006 120.570 0.003 0.000 2.865 35 I HA 0.624 4.799 4.170 0.010 0.000 0.302 35 I C -2.385 173.743 176.117 0.017 0.000 1.140 35 I CA -3.771 57.537 61.300 0.012 0.000 1.021 35 I CB 1.609 39.621 38.000 0.021 0.000 1.233 35 I HN -0.010 8.199 8.210 -0.002 0.000 0.427 36 P HA 0.198 4.631 4.420 0.021 0.000 0.293 36 P C -0.593 176.719 177.300 0.021 0.000 1.298 36 P CA -0.861 62.249 63.100 0.018 0.000 0.757 36 P CB 0.824 32.532 31.700 0.012 0.000 1.262 37 G N -4.321 104.491 108.800 0.020 0.000 2.444 37 G HA2 -0.074 3.989 3.960 0.026 0.000 0.268 37 G HA3 -0.074 3.899 3.960 0.021 0.000 0.268 37 G C -0.373 174.537 174.900 0.016 0.000 1.203 37 G CA -0.624 44.489 45.100 0.021 0.000 0.835 37 G HN 0.069 8.370 8.290 0.018 0.000 0.543 38 A N 1.245 124.075 122.820 0.018 0.000 2.783 38 A HA -0.279 4.050 4.320 0.015 0.000 0.292 38 A C -1.088 176.502 177.584 0.010 0.000 1.495 38 A CA 1.057 53.102 52.037 0.014 0.000 0.787 38 A CB -1.857 17.149 19.000 0.011 0.000 1.017 38 A HN 0.510 8.673 8.150 0.021 0.000 0.516 39 T N -0.968 113.594 114.554 0.012 0.000 3.542 39 T HA 0.093 4.444 4.350 0.001 0.000 0.276 39 T C -1.792 172.914 174.700 0.009 0.000 1.412 39 T CA -0.295 61.808 62.100 0.006 0.000 1.664 39 T CB 0.895 69.766 68.868 0.005 0.000 0.863 39 T HN -0.197 8.044 8.240 0.017 0.009 0.661 40 c N 2.330 120.936 118.600 0.010 0.000 2.351 40 c HA 0.246 4.834 4.570 0.031 0.000 0.326 40 c C -1.351 172.732 174.090 -0.011 0.000 1.272 40 c CA -2.812 53.529 56.329 0.019 0.000 1.650 40 c CB 0.035 42.569 42.510 0.040 0.000 2.257 40 c HN -0.090 8.146 8.230 0.008 0.000 0.505 41 P HA 0.158 4.520 4.420 -0.096 0.000 0.276 41 P C 0.093 177.325 177.300 -0.113 0.000 1.244 41 P CA -0.703 62.321 63.100 -0.125 0.000 0.801 41 P CB 1.145 32.691 31.700 -0.257 0.000 1.006 42 G N -0.618 108.116 108.800 -0.111 0.000 2.572 42 G HA2 -0.200 3.740 3.960 -0.032 0.000 0.216 42 G HA3 -0.200 3.726 3.960 -0.057 0.000 0.216 42 G C -0.142 174.704 174.900 -0.090 0.000 1.133 42 G CA 0.677 45.735 45.100 -0.069 0.000 0.791 42 G HN 0.384 8.606 8.290 -0.113 0.000 0.538 43 D N -0.083 120.187 120.400 -0.217 0.000 2.182 43 D HA -0.190 4.375 4.640 -0.125 0.000 0.201 43 D C -0.318 175.954 176.300 -0.048 0.000 0.986 43 D CA 1.540 55.389 54.000 -0.252 0.000 0.847 43 D CB -0.636 39.831 40.800 -0.556 0.000 0.942 43 D HN 0.163 8.331 8.370 -0.283 0.032 0.467 44 Y N -0.458 119.835 120.300 -0.011 0.000 2.576 44 Y HA 0.061 4.605 4.550 -0.010 0.000 0.282 44 Y C 0.888 176.784 175.900 -0.007 0.000 1.139 44 Y CA -0.945 57.149 58.100 -0.011 0.000 1.265 44 Y CB 1.021 39.470 38.460 -0.018 0.000 1.376 44 Y HN -0.881 7.267 8.280 -0.198 0.013 0.511 45 A N -1.751 121.160 122.820 0.151 0.000 2.687 45 A HA -0.452 3.905 4.320 0.062 0.000 0.299 45 A C -1.524 176.109 177.584 0.083 0.000 1.497 45 A CA 0.880 52.966 52.037 0.081 0.000 0.751 45 A CB -2.269 16.760 19.000 0.048 0.000 1.048 45 A HN -0.118 8.106 8.150 0.124 0.000 0.464 46 N N 0.000 118.761 118.700 0.102 0.000 1.763 46 N HA 0.000 4.771 4.740 0.052 0.000 0.220 46 N CA 0.000 53.089 53.050 0.065 0.000 0.885 46 N CB 0.000 38.514 38.487 0.045 0.000 1.341 46 N HN 0.000 8.471 8.380 0.143 -0.006 0.667