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 1t7m_1_B DATA FIRST_RESID 96 DATA SEQUENCE SNTPRFKEYF MQ 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.614 174.600 0.024 0.000 1.055 96 S CA 0.000 58.214 58.200 0.024 0.000 1.107 96 S CB 0.000 63.224 63.200 0.039 0.000 0.593 97 N N 1.686 120.395 118.700 0.015 0.000 2.446 97 N HA -0.003 4.737 4.740 0.000 0.000 0.179 97 N C 0.517 176.040 175.510 0.022 0.000 1.054 97 N CA 0.972 54.028 53.050 0.011 0.000 0.905 97 N CB 0.083 38.568 38.487 -0.004 0.000 0.973 97 N HN 0.740 nan 8.380 nan 0.000 0.448 98 T N -1.063 113.514 114.554 0.040 0.000 3.466 98 T HA 0.259 4.609 4.350 0.000 0.000 0.297 98 T C -1.895 172.881 174.700 0.126 0.000 1.640 98 T CA -1.516 60.630 62.100 0.077 0.000 1.631 98 T CB 1.755 70.662 68.868 0.065 0.000 0.928 98 T HN -0.112 nan 8.240 nan 0.000 0.688 99 P HA -0.117 nan 4.420 nan 0.000 0.217 99 P C 1.424 178.790 177.300 0.112 0.000 1.150 99 P CA 0.869 64.023 63.100 0.090 0.000 0.832 99 P CB 0.346 32.083 31.700 0.061 0.000 0.787 100 R N -0.734 119.840 120.500 0.122 0.000 2.066 100 R HA -0.036 4.304 4.340 0.000 0.000 0.232 100 R C 2.355 178.762 176.300 0.177 0.000 1.131 100 R CA 0.913 57.089 56.100 0.127 0.000 0.955 100 R CB -1.934 28.431 30.300 0.107 0.000 0.851 100 R HN 0.258 nan 8.270 nan 0.000 0.432 101 F N 2.074 122.082 119.950 0.097 0.000 2.102 101 F HA -0.194 4.333 4.527 0.000 0.000 0.298 101 F C 2.411 178.325 175.800 0.190 0.000 1.105 101 F CA 1.782 59.869 58.000 0.145 0.000 1.239 101 F CB -0.130 38.920 39.000 0.084 0.000 0.991 101 F HN -0.057 nan 8.300 nan 0.000 0.474 102 K N 0.453 121.006 120.400 0.255 0.000 2.063 102 K HA -0.281 4.039 4.320 0.000 0.000 0.208 102 K C 2.234 178.894 176.600 0.101 0.000 1.048 102 K CA 1.910 58.297 56.287 0.168 0.000 0.928 102 K CB -0.415 32.174 32.500 0.148 0.000 0.713 102 K HN 0.504 nan 8.250 nan 0.000 0.442 103 E N -0.637 119.615 120.200 0.088 0.000 2.077 103 E HA -0.254 4.096 4.350 0.000 0.000 0.193 103 E C 1.945 178.562 176.600 0.028 0.000 0.989 103 E CA 1.247 57.682 56.400 0.059 0.000 0.800 103 E CB -0.257 29.483 29.700 0.067 0.000 0.746 103 E HN 0.452 nan 8.360 nan 0.000 0.452 104 Y N 0.093 120.347 120.300 -0.077 0.000 2.163 104 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 104 Y C 1.896 177.699 175.900 -0.162 0.000 1.136 104 Y CA 1.812 59.836 58.100 -0.127 0.000 1.147 104 Y CB -0.646 37.711 38.460 -0.171 0.000 0.987 104 Y HN 0.165 nan 8.280 nan 0.000 0.509 105 F N 0.007 119.661 119.950 -0.493 0.000 2.102 105 F HA -0.266 4.261 4.527 0.000 0.000 0.298 105 F C 2.025 177.629 175.800 -0.327 0.000 1.105 105 F CA 1.750 59.455 58.000 -0.493 0.000 1.239 105 F CB -0.295 38.462 39.000 -0.405 0.000 0.991 105 F HN 0.029 nan 8.300 nan 0.000 0.474 106 M N 0.637 120.221 119.600 -0.026 0.000 2.460 106 M HA -0.086 4.394 4.480 0.000 0.000 0.263 106 M C 1.072 177.269 176.300 -0.171 0.000 1.071 106 M CA 0.802 56.072 55.300 -0.051 0.000 1.096 106 M CB -1.756 30.867 32.600 0.038 0.000 1.408 106 M HN 0.393 nan 8.290 nan 0.000 0.463 107 Q N 0.000 119.649 119.800 -0.251 0.000 2.315 107 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 107 Q CA 0.000 55.663 55.803 -0.234 0.000 1.022 107 Q CB 0.000 28.612 28.738 -0.210 0.000 1.108 107 Q HN 0.000 nan 8.270 nan 0.000 0.481