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 1zwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SEIQLMHNLG KHLNSMERVE WLRKKLQDVH NFVAL 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 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 1 S C 0.000 174.593 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 E N 0.675 120.871 120.200 -0.007 0.000 2.415 2 E HA 0.345 4.685 4.350 -0.017 0.000 0.271 2 E C -0.105 176.497 176.600 0.004 0.000 1.094 2 E CA -0.557 55.839 56.400 -0.007 0.000 0.881 2 E CB 0.621 30.318 29.700 -0.004 0.000 1.581 2 E HN -0.500 7.860 8.360 -0.001 0.000 0.460 3 I N -3.486 117.089 120.570 0.009 0.000 4.781 3 I HA -0.603 3.586 4.170 0.032 0.000 0.042 3 I C 0.247 176.395 176.117 0.052 0.000 0.631 3 I CA 2.961 64.279 61.300 0.030 0.000 0.598 3 I CB -1.207 36.810 38.000 0.029 0.000 0.578 3 I HN 0.526 8.738 8.210 0.003 0.000 0.154 4 Q N -0.417 119.416 119.800 0.055 0.000 2.187 4 Q HA -0.195 4.261 4.340 0.192 0.000 0.199 4 Q C 0.045 176.051 176.000 0.010 0.000 0.957 4 Q CA 0.617 56.483 55.803 0.104 0.000 0.857 4 Q CB 0.961 29.753 28.738 0.089 0.000 0.929 4 Q HN -0.220 8.028 8.270 0.038 0.044 0.453 5 L N 0.755 121.957 121.223 -0.035 0.000 2.485 5 L HA -0.128 4.141 4.340 -0.119 0.000 0.279 5 L C -0.759 176.024 176.870 -0.145 0.000 1.124 5 L CA 0.306 55.090 54.840 -0.093 0.000 0.888 5 L CB 0.049 42.076 42.059 -0.052 0.000 1.217 5 L HN -0.805 7.311 8.230 -0.010 0.108 0.464 6 M N 4.829 124.261 119.600 -0.280 0.000 3.968 6 M HA -0.331 3.925 4.480 -0.373 0.000 0.158 6 M C -2.038 174.118 176.300 -0.241 0.000 1.518 6 M CA 0.665 55.795 55.300 -0.283 0.000 1.072 6 M CB -1.064 31.455 32.600 -0.135 0.000 1.340 6 M HN 0.406 8.480 8.290 -0.360 0.000 0.278 7 H N -1.802 117.171 119.070 -0.162 0.000 2.581 7 H HA 0.223 4.717 4.556 -0.104 0.000 0.275 7 H C -1.492 173.758 175.328 -0.130 0.000 1.126 7 H CA -2.612 53.317 56.048 -0.198 0.000 1.097 7 H CB 0.041 29.532 29.762 -0.451 0.000 1.626 7 H HN 0.169 7.794 8.280 -1.091 0.000 0.565 8 N N 1.900 120.651 118.700 0.084 0.000 2.448 8 N HA -0.077 4.803 4.740 0.234 0.000 0.250 8 N C -0.671 174.901 175.510 0.102 0.000 1.136 8 N CA 0.867 54.009 53.050 0.153 0.000 0.953 8 N CB -0.350 38.216 38.487 0.132 0.000 1.251 8 N HN 0.126 8.468 8.380 -0.063 0.000 0.502 9 L N -1.178 120.098 121.223 0.088 0.000 1.978 9 L HA 0.489 4.865 4.340 0.060 0.000 0.210 9 L C 0.386 177.260 176.870 0.005 0.000 1.184 9 L CA 0.298 55.168 54.840 0.050 0.000 1.208 9 L CB 1.067 43.151 42.059 0.042 0.000 2.497 9 L HN -0.078 8.211 8.230 0.097 0.000 0.519 10 G N -0.560 108.225 108.800 -0.024 0.000 3.819 10 G HA2 -0.172 3.678 3.960 -0.184 0.000 0.210 10 G HA3 -0.172 3.745 3.960 -0.073 0.000 0.210 10 G C -1.274 173.573 174.900 -0.088 0.000 1.018 10 G CA 0.740 45.783 45.100 -0.096 0.000 0.882 10 G HN -0.013 8.286 8.290 0.015 0.000 0.377 11 K N -0.518 119.863 120.400 -0.032 0.000 2.283 11 K HA -0.251 4.035 4.320 -0.057 0.000 0.202 11 K C 0.368 176.950 176.600 -0.030 0.000 1.048 11 K CA 1.295 57.564 56.287 -0.031 0.000 0.948 11 K CB -0.849 31.650 32.500 -0.003 0.000 0.742 11 K HN -0.090 8.156 8.250 -0.007 0.000 0.458 12 H N -0.129 118.876 119.070 -0.109 0.000 2.482 12 H HA -0.122 4.339 4.556 -0.157 0.000 0.286 12 H C -1.027 174.173 175.328 -0.213 0.000 1.017 12 H CA 0.807 56.756 56.048 -0.165 0.000 1.322 12 H CB 0.634 30.291 29.762 -0.175 0.000 1.426 12 H HN -0.112 8.170 8.280 0.077 0.044 0.546 13 L N -2.096 118.961 121.223 -0.277 0.000 2.410 13 L HA -0.151 3.913 4.340 -0.459 0.000 0.273 13 L C -0.020 176.655 176.870 -0.324 0.000 1.144 13 L CA 1.531 56.132 54.840 -0.399 0.000 0.863 13 L CB 0.073 41.825 42.059 -0.513 0.000 1.140 13 L HN -0.085 7.912 8.230 -0.158 0.138 0.463 14 N N 4.085 122.598 118.700 -0.311 0.000 2.476 14 N HA -0.072 4.558 4.740 -0.184 0.000 0.316 14 N C -0.770 174.637 175.510 -0.172 0.000 0.663 14 N CA 1.332 54.254 53.050 -0.214 0.000 0.597 14 N CB 0.667 39.037 38.487 -0.195 0.000 2.414 14 N HN 0.355 8.529 8.380 -0.343 0.000 1.255 15 S N -0.316 115.269 115.700 -0.192 0.000 3.448 15 S HA 0.082 4.495 4.470 -0.095 0.000 0.254 15 S C 0.627 175.159 174.600 -0.113 0.000 1.102 15 S CA 1.501 59.625 58.200 -0.126 0.000 0.797 15 S CB 0.830 63.965 63.200 -0.109 0.000 0.891 15 S HN 0.051 8.204 8.310 -0.263 0.000 0.474 16 M N 0.430 119.933 119.600 -0.161 0.000 2.476 16 M HA 0.035 4.488 4.480 -0.045 0.000 0.262 16 M C 0.036 176.298 176.300 -0.063 0.000 1.111 16 M CA 1.713 56.954 55.300 -0.098 0.000 1.127 16 M CB 0.780 33.322 32.600 -0.097 0.000 1.376 16 M HN 0.124 8.275 8.290 -0.232 0.000 0.465 17 E N -2.724 117.374 120.200 -0.170 0.000 2.354 17 E HA -0.027 4.392 4.350 0.114 0.000 0.252 17 E C -0.916 175.632 176.600 -0.085 0.000 1.330 17 E CA -0.690 55.667 56.400 -0.072 0.000 1.658 17 E CB -0.964 28.632 29.700 -0.173 0.000 1.460 17 E HN 0.089 8.264 8.360 -0.307 0.000 0.435 18 R N -3.542 116.989 120.500 0.051 0.000 3.372 18 R HA 0.116 4.563 4.340 0.179 0.000 0.150 18 R C 1.087 177.498 176.300 0.186 0.000 0.739 18 R CA 1.045 57.212 56.100 0.113 0.000 1.041 18 R CB 0.667 30.962 30.300 -0.008 0.000 1.530 18 R HN -0.680 7.525 8.270 0.048 0.094 0.534 19 V N 1.994 121.967 119.914 0.099 0.000 2.237 19 V HA -0.363 3.797 4.120 0.068 0.000 0.245 19 V C 1.378 177.528 176.094 0.093 0.000 1.046 19 V CA 4.044 66.390 62.300 0.076 0.000 1.007 19 V CB -0.085 31.762 31.823 0.040 0.000 0.638 19 V HN -0.529 7.694 8.190 0.057 0.000 0.445 20 E N -0.781 119.485 120.200 0.109 0.000 2.208 20 E HA -0.225 4.162 4.350 0.063 0.000 0.193 20 E C 1.863 178.545 176.600 0.136 0.000 0.988 20 E CA 2.722 59.182 56.400 0.101 0.000 0.828 20 E CB -0.615 29.146 29.700 0.101 0.000 0.763 20 E HN -0.069 8.355 8.360 0.106 0.000 0.478 21 W N 0.451 121.754 121.300 0.004 0.000 2.381 21 W HA -0.299 4.373 4.660 0.019 0.000 0.323 21 W C 1.635 178.145 176.519 -0.014 0.000 1.194 21 W CA 4.179 61.527 57.345 0.005 0.000 1.296 21 W CB 0.093 29.555 29.460 0.004 0.000 1.175 21 W HN -0.408 7.859 8.180 0.329 0.111 0.465 22 L N -2.723 118.631 121.223 0.219 0.000 2.189 22 L HA -0.428 3.832 4.340 -0.134 0.000 0.214 22 L C 2.040 178.854 176.870 -0.093 0.000 1.097 22 L CA 3.390 58.237 54.840 0.012 0.000 0.764 22 L CB -0.669 41.459 42.059 0.114 0.000 0.900 22 L HN 0.549 8.911 8.230 0.441 0.133 0.436 23 R N -1.100 119.373 120.500 -0.045 0.000 2.070 23 R HA -0.379 3.935 4.340 -0.042 0.000 0.232 23 R C 2.370 178.610 176.300 -0.099 0.000 1.138 23 R CA 3.524 59.593 56.100 -0.051 0.000 0.936 23 R CB -0.368 29.924 30.300 -0.014 0.000 0.839 23 R HN -0.557 7.589 8.270 0.015 0.133 0.429 24 K N -1.996 118.321 120.400 -0.138 0.000 2.155 24 K HA -0.196 4.058 4.320 -0.110 0.000 0.203 24 K C 2.801 179.254 176.600 -0.246 0.000 1.052 24 K CA 2.433 58.623 56.287 -0.163 0.000 0.948 24 K CB -0.036 32.371 32.500 -0.156 0.000 0.728 24 K HN -0.742 7.431 8.250 -0.129 0.000 0.448 25 K N -0.470 119.689 120.400 -0.401 0.000 2.283 25 K HA -0.181 4.107 4.320 -0.462 -0.245 0.202 25 K C 2.227 178.649 176.600 -0.297 0.000 1.048 25 K CA 1.209 57.202 56.287 -0.491 0.000 0.948 25 K CB -0.817 31.163 32.500 -0.867 0.000 0.742 25 K HN 0.109 8.013 8.250 -0.430 0.088 0.458 26 L N -0.929 120.167 121.223 -0.212 0.000 2.141 26 L HA -0.304 3.919 4.340 -0.194 0.000 0.209 26 L C 1.486 178.315 176.870 -0.067 0.000 1.094 26 L CA 2.926 57.679 54.840 -0.145 0.000 0.763 26 L CB 0.013 42.016 42.059 -0.093 0.000 0.908 26 L HN -0.286 7.667 8.230 -0.201 0.157 0.437 27 Q N -1.744 118.030 119.800 -0.044 0.000 2.297 27 Q HA -0.297 4.099 4.340 0.094 0.000 0.204 27 Q C 2.229 178.319 176.000 0.149 0.000 0.962 27 Q CA 3.740 59.571 55.803 0.046 0.000 0.879 27 Q CB -0.439 28.295 28.738 -0.006 0.000 0.947 27 Q HN -0.505 7.587 8.270 -0.089 0.125 0.462 28 D N -0.185 120.234 120.400 0.032 0.000 2.269 28 D HA -0.180 4.531 4.640 0.117 0.000 0.208 28 D C 0.583 176.926 176.300 0.072 0.000 0.963 28 D CA 2.957 56.993 54.000 0.060 0.000 0.864 28 D CB -0.119 40.638 40.800 -0.071 0.000 0.936 28 D HN -0.486 7.698 8.370 -0.070 0.144 0.505 29 V N -6.150 113.689 119.914 -0.125 0.000 3.570 29 V HA 0.167 4.021 4.120 -0.443 0.000 0.257 29 V C 0.492 176.012 176.094 -0.958 0.000 1.272 29 V CA 0.696 62.737 62.300 -0.431 0.000 1.079 29 V CB 1.654 33.330 31.823 -0.245 0.000 0.829 29 V HN -0.768 7.223 8.190 -0.090 0.145 0.454 30 H N -0.568 118.516 119.070 0.024 0.000 1.453 30 H HA -0.564 4.058 4.556 0.006 -0.063 0.090 30 H C 0.537 175.907 175.328 0.069 0.000 0.584 30 H CA 2.592 58.658 56.048 0.030 0.000 1.901 30 H CB -2.624 27.150 29.762 0.020 0.000 2.257 30 H HN 0.440 8.588 8.280 -0.055 0.099 0.961 31 N N 2.563 121.280 118.700 0.030 0.000 2.048 31 N HA -0.233 4.555 4.740 0.081 0.000 0.193 31 N C 0.429 175.999 175.510 0.099 0.000 1.061 31 N CA 0.708 53.796 53.050 0.063 0.000 0.849 31 N CB 1.046 39.573 38.487 0.067 0.000 1.044 31 N HN -0.077 8.294 8.380 -0.015 0.000 0.429 32 F N -0.087 119.779 119.950 -0.139 0.000 2.576 32 F HA -0.266 4.194 4.527 -0.111 0.000 0.316 32 F C -1.016 174.750 175.800 -0.055 0.000 1.063 32 F CA 0.232 58.167 58.000 -0.109 0.000 1.093 32 F CB -0.610 38.319 39.000 -0.119 0.000 1.399 32 F HN -0.165 8.127 8.300 -0.012 0.000 0.819 33 V N 1.154 120.917 119.914 -0.251 0.000 2.056 33 V HA 0.221 4.291 4.120 -0.083 0.000 0.267 33 V C -1.199 174.712 176.094 -0.306 0.000 1.535 33 V CA -0.866 61.326 62.300 -0.180 0.000 1.475 33 V CB -1.998 29.762 31.823 -0.104 0.000 1.441 33 V HN 0.245 8.330 8.190 -0.254 -0.047 0.500 34 A N 6.212 128.779 122.820 -0.422 0.000 4.812 34 A HA 0.443 4.634 4.320 -0.215 0.000 0.246 34 A C -2.179 175.347 177.584 -0.097 0.000 0.986 34 A CA -0.045 51.766 52.037 -0.376 0.000 0.616 34 A CB 1.661 20.268 19.000 -0.655 0.000 1.826 34 A HN -0.307 7.575 8.150 -0.358 0.053 0.887 35 L N 0.000 121.244 121.223 0.036 0.000 0.000 35 L HA 0.000 4.501 4.340 0.268 0.000 0.000 35 L CA 0.000 54.984 54.840 0.240 0.000 0.000 35 L CB 0.000 42.123 42.059 0.107 0.000 0.000 35 L HN 0.000 8.187 8.230 -0.072 0.000 0.000