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 1kwe_2_A DATA FIRST_RESID 172 DATA SEQUENCE PcSIcSNNPT cWAIcK 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 172 P HA 0.000 4.272 4.420 -0.246 0.000 0.216 172 P C 0.000 177.181 177.300 -0.199 0.000 1.155 172 P CA 0.000 62.983 63.100 -0.194 0.000 0.800 172 P CB 0.000 31.597 31.700 -0.172 0.000 0.726 173 c N 4.797 123.236 118.600 -0.269 0.000 2.168 173 c HA 0.323 4.804 4.570 -0.149 0.000 0.333 173 c C 1.186 175.120 174.090 -0.259 0.000 1.106 173 c CA -0.947 55.251 56.329 -0.218 0.000 1.574 173 c CB -1.639 40.756 42.510 -0.192 0.000 2.055 173 c HN 0.422 8.437 8.230 -0.358 0.000 0.473 174 S N 5.959 121.560 115.700 -0.166 0.000 2.371 174 S HA -0.210 4.175 4.470 -0.141 0.000 0.224 174 S C 0.609 175.178 174.600 -0.053 0.000 1.029 174 S CA 1.782 59.916 58.200 -0.109 0.000 0.978 174 S CB 0.189 63.353 63.200 -0.059 0.000 0.833 174 S HN 0.270 8.502 8.310 -0.130 0.000 0.466 175 I N 2.560 123.104 120.570 -0.044 0.000 2.501 175 I HA -0.004 4.168 4.170 0.003 0.000 0.305 175 I C -1.028 175.082 176.117 -0.011 0.000 1.197 175 I CA -0.163 61.128 61.300 -0.015 0.000 1.793 175 I CB -1.686 36.306 38.000 -0.013 0.000 1.521 175 I HN -0.529 7.645 8.210 -0.060 0.000 0.843 176 c N 7.662 126.273 118.600 0.017 0.000 2.781 176 c HA 0.269 4.859 4.570 0.034 0.000 0.348 176 c C 0.550 174.704 174.090 0.106 0.000 1.051 176 c CA -0.678 55.681 56.329 0.049 0.000 1.347 176 c CB -0.137 42.390 42.510 0.028 0.000 1.846 176 c HN -0.026 8.178 8.230 0.032 0.045 0.473 177 S N 6.398 122.144 115.700 0.077 0.000 2.327 177 S HA -0.017 4.503 4.470 0.083 0.000 0.213 177 S C 0.028 174.674 174.600 0.077 0.000 1.032 177 S CA 1.337 59.581 58.200 0.073 0.000 0.960 177 S CB -0.087 63.140 63.200 0.046 0.000 0.900 177 S HN 0.326 8.669 8.310 0.055 0.000 0.469 178 N N 1.126 119.864 118.700 0.064 0.000 2.685 178 N HA 0.091 4.869 4.740 0.063 0.000 0.252 178 N C -1.733 173.810 175.510 0.055 0.000 1.261 178 N CA 0.617 53.700 53.050 0.055 0.000 0.768 178 N CB 0.470 38.977 38.487 0.033 0.000 1.304 178 N HN -0.163 8.251 8.380 0.057 0.000 0.536 179 N N 3.134 121.880 118.700 0.076 0.000 2.701 179 N HA 0.369 5.139 4.740 0.049 0.000 0.258 179 N C -1.532 174.033 175.510 0.091 0.000 1.262 179 N CA -1.448 51.643 53.050 0.067 0.000 0.780 179 N CB 1.179 39.699 38.487 0.055 0.000 1.380 179 N HN -0.026 8.416 8.380 0.102 0.000 0.548 180 P HA -0.180 4.296 4.420 0.094 0.000 0.218 180 P C 1.034 178.393 177.300 0.097 0.000 1.146 180 P CA 1.573 64.721 63.100 0.080 0.000 0.820 180 P CB 0.516 32.243 31.700 0.045 0.000 0.778 181 T N -1.044 113.556 114.554 0.077 0.000 2.770 181 T HA -0.103 4.286 4.350 0.065 0.000 0.263 181 T C 1.418 176.161 174.700 0.073 0.000 1.039 181 T CA 2.880 65.019 62.100 0.065 0.000 1.142 181 T CB 0.286 69.177 68.868 0.039 0.000 0.868 181 T HN -0.020 8.207 8.240 0.064 0.051 0.435 182 c N -0.617 118.023 118.600 0.066 0.000 2.398 182 c HA -0.200 4.362 4.570 -0.013 0.000 0.279 182 c C 2.178 176.255 174.090 -0.021 0.000 1.250 182 c CA 0.938 57.276 56.329 0.015 0.000 1.786 182 c CB -1.617 40.890 42.510 -0.005 0.000 2.018 182 c HN -0.135 8.135 8.230 0.066 0.000 0.494 183 W N 0.560 121.860 121.300 -0.000 0.000 2.413 183 W HA -0.285 4.375 4.660 -0.000 0.000 0.315 183 W C 1.519 178.038 176.519 -0.000 0.000 1.186 183 W CA 3.116 60.461 57.345 -0.000 0.000 1.326 183 W CB -0.375 29.085 29.460 -0.000 0.000 1.153 183 W HN -0.495 7.793 8.180 0.266 0.052 0.489 184 A N -3.488 119.469 122.820 0.229 0.000 2.015 184 A HA -0.218 4.204 4.320 0.170 0.000 0.219 184 A C 0.879 178.504 177.584 0.069 0.000 1.163 184 A CA 1.922 54.043 52.037 0.140 0.000 0.646 184 A CB -0.461 18.603 19.000 0.107 0.000 0.806 184 A HN -0.181 8.112 8.150 0.239 0.000 0.448 185 I N -4.163 116.430 120.570 0.038 0.000 2.405 185 I HA -0.069 4.109 4.170 0.013 0.000 0.236 185 I C 0.478 176.582 176.117 -0.022 0.000 1.071 185 I CA 1.510 62.814 61.300 0.008 0.000 1.398 185 I CB 0.583 38.586 38.000 0.005 0.000 1.162 185 I HN -0.766 7.473 8.210 0.048 0.000 0.432 186 c N 2.945 121.510 118.600 -0.058 0.000 2.428 186 c HA -0.087 4.437 4.570 -0.076 0.000 0.362 186 c C -0.582 173.412 174.090 -0.160 0.000 1.114 186 c CA -0.233 56.033 56.329 -0.103 0.000 1.473 186 c CB -3.362 39.074 42.510 -0.123 0.000 2.003 186 c HN 0.056 8.255 8.230 -0.052 0.000 0.526 187 K N 0.000 120.339 120.400 -0.101 0.000 2.780 187 K HA 0.000 4.220 4.320 -0.167 0.000 0.191 187 K CA 0.000 56.231 56.287 -0.093 0.000 0.838 187 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 187 K HN 0.000 8.211 8.250 -0.065 0.000 0.543