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 2kjj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.042 3.960 0.137 0.000 0.244 1 G C 0.000 174.979 174.900 0.132 0.000 0.946 1 G CA 0.000 45.233 45.100 0.222 0.000 0.502 2 I N -1.399 119.172 120.570 0.002 0.000 2.530 2 I HA -0.339 3.793 4.170 -0.062 0.000 0.257 2 I C 0.355 176.400 176.117 -0.118 0.000 1.179 2 I CA 2.180 63.363 61.300 -0.195 0.000 1.440 2 I CB -0.834 36.776 38.000 -0.650 0.000 1.087 2 I HN -0.217 7.982 8.210 -0.019 0.000 0.440 3 V N 2.034 121.899 119.914 -0.081 0.000 2.214 3 V HA -0.437 3.643 4.120 -0.066 0.000 0.244 3 V C 2.492 178.573 176.094 -0.023 0.000 1.045 3 V CA 3.685 65.956 62.300 -0.048 0.000 0.993 3 V CB -1.200 30.610 31.823 -0.022 0.000 0.633 3 V HN -0.306 7.796 8.190 -0.064 0.049 0.449 4 E N -1.721 118.478 120.200 -0.002 0.000 2.347 4 E HA -0.267 4.083 4.350 -0.001 0.000 0.196 4 E C 2.164 178.768 176.600 0.007 0.000 1.008 4 E CA 2.780 59.183 56.400 0.005 0.000 0.852 4 E CB -0.421 29.287 29.700 0.013 0.000 0.783 4 E HN 0.103 8.468 8.360 0.009 0.000 0.505 5 Q N -1.740 118.067 119.800 0.012 0.000 2.212 5 Q HA -0.130 4.224 4.340 0.023 0.000 0.199 5 Q C 1.315 177.316 176.000 0.002 0.000 0.950 5 Q CA 2.821 58.636 55.803 0.020 0.000 0.863 5 Q CB 0.433 29.201 28.738 0.050 0.000 0.944 5 Q HN -0.062 8.084 8.270 0.011 0.130 0.465 6 c N -3.487 115.101 118.600 -0.020 0.000 2.700 6 c HA 0.218 4.851 4.570 -0.016 -0.073 0.297 6 c C 1.415 175.491 174.090 -0.023 0.000 1.293 6 c CA 0.802 57.115 56.329 -0.028 0.000 1.756 6 c CB -0.081 42.393 42.510 -0.059 0.000 2.210 6 c HN 0.484 8.478 8.230 -0.031 0.216 0.553 7 C N 1.320 120.606 119.300 -0.023 0.000 2.519 7 C HA -0.087 4.362 4.460 -0.018 0.000 0.281 7 C C 1.516 176.500 174.990 -0.009 0.000 1.331 7 C CA 2.607 61.615 59.018 -0.017 0.000 1.725 7 C CB -0.672 27.057 27.740 -0.019 0.000 2.079 7 C HN 0.845 8.943 8.230 -0.026 0.116 0.496 8 T N -1.001 113.550 114.554 -0.005 0.000 3.014 8 T HA -0.110 4.239 4.350 -0.001 0.000 0.263 8 T C -0.288 174.413 174.700 0.001 0.000 1.078 8 T CA 2.555 64.655 62.100 -0.001 0.000 1.135 8 T CB 0.227 69.097 68.868 0.003 0.000 0.895 8 T HN -0.102 8.009 8.240 -0.005 0.126 0.480 9 S N -1.483 114.218 115.700 0.001 0.000 3.952 9 S HA 0.246 4.718 4.470 0.003 0.000 0.293 9 S C -1.858 172.743 174.600 0.002 0.000 1.090 9 S CA -1.186 57.017 58.200 0.004 0.000 1.264 9 S CB 1.240 64.445 63.200 0.009 0.000 1.393 9 S HN -0.856 7.426 8.310 -0.001 0.027 0.757 10 I N -1.367 119.207 120.570 0.007 0.000 3.042 10 I HA 0.199 4.369 4.170 -0.000 0.000 0.310 10 I C -1.609 174.517 176.117 0.015 0.000 1.117 10 I CA -0.949 60.355 61.300 0.006 0.000 1.003 10 I CB 3.150 41.155 38.000 0.008 0.000 1.228 10 I HN -0.032 8.184 8.210 0.010 0.000 0.443 11 c N 0.334 118.943 118.600 0.015 0.000 3.171 11 c HA 0.605 5.326 4.570 0.045 -0.124 0.308 11 c C -1.373 172.743 174.090 0.044 0.000 1.334 11 c CA -2.146 54.204 56.329 0.035 0.000 1.473 11 c CB 3.632 46.160 42.510 0.029 0.000 1.866 11 c HN -0.037 8.198 8.230 0.007 0.000 0.465 12 S N 0.617 116.362 115.700 0.074 0.000 2.509 12 S HA 0.402 4.911 4.470 0.065 0.000 0.297 12 S C 1.164 175.833 174.600 0.114 0.000 1.118 12 S CA -1.212 57.042 58.200 0.091 0.000 1.074 12 S CB 2.365 65.633 63.200 0.113 0.000 1.038 12 S HN -0.023 8.567 8.310 0.091 -0.226 0.498 13 L N 2.878 124.152 121.223 0.085 0.000 2.137 13 L HA -0.335 4.032 4.340 0.045 0.000 0.213 13 L C 1.108 178.034 176.870 0.094 0.000 1.085 13 L CA 3.055 57.931 54.840 0.059 0.000 0.760 13 L CB -0.698 41.370 42.059 0.016 0.000 0.893 13 L HN 0.506 8.777 8.230 0.068 0.000 0.434 14 Y N -0.982 119.343 120.300 0.042 0.000 2.165 14 Y HA -0.466 4.108 4.550 0.039 0.000 0.286 14 Y C 1.939 177.881 175.900 0.070 0.000 1.155 14 Y CA 3.410 61.537 58.100 0.044 0.000 1.164 14 Y CB -0.551 37.928 38.460 0.031 0.000 0.978 14 Y HN -0.612 7.786 8.280 0.238 0.026 0.513 15 Q N -2.807 117.177 119.800 0.306 0.000 2.311 15 Q HA -0.237 4.256 4.340 0.255 0.000 0.203 15 Q C 1.615 177.845 176.000 0.384 0.000 0.954 15 Q CA 2.295 58.267 55.803 0.282 0.000 0.885 15 Q CB -0.002 28.872 28.738 0.227 0.000 0.963 15 Q HN 0.162 8.466 8.270 0.267 0.126 0.471 16 L N -2.945 118.433 121.223 0.259 0.000 2.179 16 L HA -0.174 4.309 4.340 0.238 0.000 0.208 16 L C 2.391 179.421 176.870 0.267 0.000 1.096 16 L CA 2.442 57.418 54.840 0.226 0.000 0.779 16 L CB -0.118 41.970 42.059 0.048 0.000 0.922 16 L HN -0.251 7.909 8.230 0.188 0.182 0.443 17 E N -0.150 120.143 120.200 0.154 0.000 2.338 17 E HA -0.208 4.178 4.350 0.059 0.000 0.197 17 E C 2.240 178.899 176.600 0.098 0.000 1.007 17 E CA 2.499 58.942 56.400 0.073 0.000 0.849 17 E CB -0.426 29.241 29.700 -0.054 0.000 0.774 17 E HN 0.427 8.647 8.360 0.132 0.220 0.506 18 N N -1.633 117.147 118.700 0.134 0.000 2.512 18 N HA -0.173 4.555 4.740 -0.021 0.000 0.183 18 N C 0.758 176.163 175.510 -0.176 0.000 1.073 18 N CA 1.339 54.367 53.050 -0.037 0.000 0.911 18 N CB -0.191 38.224 38.487 -0.119 0.000 0.964 18 N HN -0.592 7.753 8.380 0.222 0.168 0.447 19 Y N -3.870 116.440 120.300 0.018 0.000 2.457 19 Y HA -0.022 4.535 4.550 0.012 0.000 0.263 19 Y C -0.160 175.743 175.900 0.005 0.000 1.164 19 Y CA -0.194 57.913 58.100 0.011 0.000 1.274 19 Y CB -0.113 38.353 38.460 0.010 0.000 1.097 19 Y HN -0.718 7.615 8.280 0.403 0.189 0.523 20 C N 0.721 120.089 119.300 0.115 0.000 2.700 20 C HA -0.092 4.411 4.460 0.073 0.000 0.397 20 C C 0.732 175.745 174.990 0.038 0.000 1.301 20 C CA 0.263 59.320 59.018 0.065 0.000 2.219 20 C CB 0.066 27.827 27.740 0.035 0.000 2.699 20 C HN -0.404 7.700 8.230 0.099 0.185 0.669 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.751 4.740 0.019 0.000 0.220 21 N CA 0.000 53.061 53.050 0.018 0.000 0.885 21 N CB 0.000 38.497 38.487 0.017 0.000 1.341 21 N HN 0.000 8.397 8.380 0.029 0.000 0.667