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 2k2i_1_B DATA FIRST_RESID 617 DATA SEQUENCE HXXXXXXXXX XXXXXXXXXX XXXXRADLHH QXSVLHRALQ AWVT 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 617 H HA 0.000 4.604 4.556 0.080 0.000 0.296 617 H C 0.000 175.385 175.328 0.095 0.000 0.993 617 H CA 0.000 56.090 56.048 0.070 0.000 1.023 617 H CB 0.000 29.789 29.762 0.044 0.000 1.292 642 A N -0.456 122.322 122.820 -0.070 0.000 2.475 642 A HA -0.228 3.946 4.320 -0.243 0.000 0.295 642 A C -1.172 176.399 177.584 -0.021 0.000 1.457 642 A CA 0.358 52.347 52.037 -0.079 0.000 0.734 642 A CB -0.613 18.459 19.000 0.120 0.000 1.118 642 A HN 0.162 8.238 8.150 -0.124 0.000 0.400 643 D N -1.244 119.060 120.400 -0.160 0.000 3.234 643 D HA -0.024 4.677 4.640 0.102 0.000 0.281 643 D C -0.070 176.123 176.300 -0.179 0.000 1.405 643 D CA 0.083 54.048 54.000 -0.057 0.000 1.115 643 D CB 0.511 41.285 40.800 -0.045 0.000 1.198 643 D HN -0.007 8.234 8.370 -0.216 0.000 0.388 644 L N 0.973 122.034 121.223 -0.269 0.000 2.312 644 L HA 0.181 4.338 4.340 -0.305 0.000 0.281 644 L C -0.631 176.002 176.870 -0.394 0.000 1.070 644 L CA 0.292 54.918 54.840 -0.357 0.000 0.805 644 L CB 0.598 42.436 42.059 -0.368 0.000 1.174 644 L HN -0.496 7.602 8.230 -0.220 0.000 0.434 645 H N 1.110 120.055 119.070 -0.208 0.000 2.794 645 H HA -0.262 4.263 4.556 -0.051 0.000 0.334 645 H C -0.457 174.712 175.328 -0.266 0.000 1.154 645 H CA 0.326 56.276 56.048 -0.163 0.000 1.129 645 H CB -2.276 27.413 29.762 -0.121 0.000 1.600 645 H HN 0.492 8.569 8.280 -0.338 0.000 0.410 646 H N 1.245 120.335 119.070 0.034 0.000 3.792 646 H HA -0.030 4.491 4.556 -0.058 0.000 0.229 646 H C -0.109 175.196 175.328 -0.039 0.000 1.632 646 H CA 0.301 56.338 56.048 -0.019 0.000 1.522 646 H CB -2.354 27.412 29.762 0.006 0.000 1.822 646 H HN 0.222 8.581 8.280 0.132 0.000 0.672 650 V N 4.184 124.310 119.914 0.354 0.000 3.140 650 V HA -0.315 4.068 4.120 0.439 0.000 0.269 650 V C 0.894 177.090 176.094 0.169 0.000 1.149 650 V CA 1.641 64.124 62.300 0.305 0.000 1.162 650 V CB -0.172 31.765 31.823 0.191 0.000 0.756 650 V HN 0.189 8.460 8.190 0.267 0.079 0.523 651 L N -0.196 121.136 121.223 0.181 0.000 2.191 651 L HA -0.328 4.067 4.340 0.093 0.000 0.212 651 L C 1.031 177.972 176.870 0.118 0.000 1.103 651 L CA 2.139 57.054 54.840 0.126 0.000 0.769 651 L CB -0.603 41.526 42.059 0.116 0.000 0.908 651 L HN -0.528 7.763 8.230 0.218 0.069 0.438 652 H N -0.019 119.099 119.070 0.080 0.000 2.290 652 H HA -0.423 4.171 4.556 0.063 0.000 0.298 652 H C 1.624 176.998 175.328 0.076 0.000 1.087 652 H CA 4.302 60.393 56.048 0.072 0.000 1.291 652 H CB -0.977 28.826 29.762 0.069 0.000 1.369 652 H HN 0.700 9.070 8.280 0.386 0.142 0.492 653 R N 1.332 121.327 120.500 -0.843 0.000 2.113 653 R HA -0.425 3.576 4.340 -0.566 0.000 0.244 653 R C 1.876 178.081 176.300 -0.159 0.000 1.142 653 R CA 2.660 58.450 56.100 -0.517 0.000 0.953 653 R CB -1.131 28.955 30.300 -0.357 0.000 0.860 653 R HN 0.156 7.754 8.270 -1.119 0.000 0.438 654 A N -1.630 121.160 122.820 -0.050 0.000 1.854 654 A HA -0.178 4.165 4.320 0.038 0.000 0.214 654 A C 2.300 179.976 177.584 0.153 0.000 1.192 654 A CA 2.572 54.643 52.037 0.056 0.000 0.611 654 A CB -0.588 18.464 19.000 0.087 0.000 0.832 654 A HN -0.712 7.328 8.150 -0.048 0.081 0.442 655 L N -1.645 119.653 121.223 0.126 0.000 2.027 655 L HA -0.303 4.156 4.340 0.199 0.000 0.206 655 L C 2.116 179.062 176.870 0.127 0.000 1.074 655 L CA 3.018 57.938 54.840 0.134 0.000 0.745 655 L CB -0.203 41.894 42.059 0.063 0.000 0.898 655 L HN 0.112 8.391 8.230 0.082 0.000 0.433 656 Q N -2.775 117.072 119.800 0.078 0.000 2.230 656 Q HA -0.266 4.120 4.340 0.077 0.000 0.202 656 Q C 2.359 178.407 176.000 0.080 0.000 0.963 656 Q CA 2.518 58.365 55.803 0.073 0.000 0.866 656 Q CB -0.396 28.389 28.738 0.078 0.000 0.931 656 Q HN 0.799 8.974 8.270 0.043 0.121 0.452 657 A N -1.873 120.990 122.820 0.070 0.000 2.066 657 A HA -0.130 4.220 4.320 0.050 0.000 0.218 657 A C 0.657 178.328 177.584 0.145 0.000 1.157 657 A CA 1.941 54.020 52.037 0.070 0.000 0.670 657 A CB -0.511 18.500 19.000 0.018 0.000 0.804 657 A HN -0.407 7.770 8.150 0.045 0.000 0.453 658 W N -1.315 119.975 121.300 -0.016 0.000 2.480 658 W HA -0.081 4.574 4.660 -0.009 0.000 0.299 658 W C 1.068 177.584 176.519 -0.004 0.000 1.187 658 W CA 1.759 59.099 57.345 -0.009 0.000 1.347 658 W CB 0.645 30.101 29.460 -0.008 0.000 1.121 658 W HN -0.492 7.740 8.180 0.328 0.145 0.533 659 V N -1.940 118.102 119.914 0.214 0.000 2.599 659 V HA -0.071 4.103 4.120 0.090 0.000 0.245 659 V C 0.107 176.249 176.094 0.081 0.000 1.046 659 V CA 1.846 64.201 62.300 0.090 0.000 1.065 659 V CB 1.344 33.169 31.823 0.002 0.000 0.703 659 V HN -0.459 7.847 8.190 0.193 0.000 0.464 660 T N 0.000 114.602 114.554 0.080 0.000 0.000 660 T HA 0.000 4.379 4.350 0.048 0.000 0.000 660 T CA 0.000 62.135 62.100 0.058 0.000 0.000 660 T CB 0.000 68.899 68.868 0.052 0.000 0.000 660 T HN 0.000 8.185 8.240 0.093 0.111 0.000