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 2qos_1_A DATA FIRST_RESID 158 DATA SEQUENCE LRYDSTAERL Y 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 158 L HA 0.000 nan 4.340 nan 0.000 0.249 158 L C 0.000 176.740 176.870 -0.216 0.000 1.165 158 L CA 0.000 54.756 54.840 -0.139 0.000 0.813 158 L CB 0.000 42.006 42.059 -0.088 0.000 0.961 159 R N 2.675 122.918 120.500 -0.429 0.000 2.808 159 R HA 0.623 4.963 4.340 0.000 0.000 0.272 159 R C -2.000 174.080 176.300 -0.368 0.000 0.995 159 R CA -0.885 54.929 56.100 -0.477 0.000 0.917 159 R CB 2.460 32.311 30.300 -0.749 0.000 1.217 159 R HN 0.555 nan 8.270 nan 0.000 0.471 160 Y N 1.258 121.419 120.300 -0.232 0.000 2.326 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.329 160 Y C -1.208 174.723 175.900 0.051 0.000 0.973 160 Y CA -1.385 56.678 58.100 -0.063 0.000 1.162 160 Y CB 1.401 39.837 38.460 -0.041 0.000 1.147 160 Y HN 0.493 nan 8.280 nan 0.000 0.456 161 D N 3.645 123.875 120.400 -0.283 0.000 2.467 161 D HA 0.114 4.754 4.640 0.000 0.000 0.220 161 D C 0.797 176.706 176.300 -0.653 0.000 1.103 161 D CA 0.239 54.072 54.000 -0.279 0.000 0.886 161 D CB 1.531 42.327 40.800 -0.006 0.000 1.025 161 D HN 0.605 nan 8.370 nan 0.000 0.514 162 S N 2.208 117.445 115.700 -0.772 0.000 2.419 162 S HA -0.186 4.284 4.470 0.000 0.000 0.235 162 S C 1.918 176.376 174.600 -0.236 0.000 1.019 162 S CA 2.064 59.909 58.200 -0.592 0.000 0.982 162 S CB -0.166 62.900 63.200 -0.224 0.000 0.789 162 S HN 0.690 nan 8.310 nan 0.000 0.490 163 T N -1.423 113.029 114.554 -0.170 0.000 2.915 163 T HA 0.199 4.549 4.350 0.000 0.000 0.269 163 T C 1.309 175.965 174.700 -0.073 0.000 1.071 163 T CA 1.092 63.139 62.100 -0.089 0.000 1.132 163 T CB -0.296 68.532 68.868 -0.066 0.000 0.878 163 T HN 0.395 nan 8.240 nan 0.000 0.479 164 A N 0.193 122.956 122.820 -0.096 0.000 2.571 164 A HA 0.451 4.771 4.320 0.000 0.000 0.274 164 A C 0.506 178.071 177.584 -0.031 0.000 1.196 164 A CA -0.207 51.798 52.037 -0.054 0.000 0.957 164 A CB 0.137 19.106 19.000 -0.051 0.000 1.150 164 A HN 0.254 nan 8.150 nan 0.000 0.539 165 E N -0.110 120.055 120.200 -0.060 0.000 2.328 165 E HA -0.221 4.129 4.350 0.000 0.000 0.233 165 E C 0.040 176.714 176.600 0.123 0.000 1.219 165 E CA 0.956 57.394 56.400 0.063 0.000 0.717 165 E CB -1.296 28.465 29.700 0.102 0.000 1.210 165 E HN 0.808 nan 8.360 nan 0.000 0.381 166 R N 0.584 121.115 120.500 0.053 0.000 2.338 166 R HA 0.500 4.840 4.340 0.000 0.000 0.317 166 R C -0.398 176.086 176.300 0.307 0.000 0.968 166 R CA -0.562 55.635 56.100 0.161 0.000 0.849 166 R CB 0.752 31.119 30.300 0.112 0.000 1.128 166 R HN 0.080 nan 8.270 nan 0.000 0.448 167 L N 6.877 128.278 121.223 0.298 0.000 2.276 167 L HA 0.442 4.782 4.340 0.000 0.000 0.286 167 L C -1.119 175.879 176.870 0.212 0.000 1.024 167 L CA -0.726 54.257 54.840 0.238 0.000 0.826 167 L CB 0.782 42.933 42.059 0.153 0.000 1.211 167 L HN 0.740 nan 8.230 nan 0.000 0.422 168 Y N 0.000 120.342 120.300 0.070 0.000 0.000 168 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 168 Y CA 0.000 58.124 58.100 0.041 0.000 0.000 168 Y CB 0.000 38.476 38.460 0.027 0.000 0.000 168 Y HN 0.000 nan 8.280 nan 0.000 0.000