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 1j4q_1_B DATA FIRST_RESID 165 DATA SEQUENCE SLEVXEADAT FVQ 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 165 S HA 0.000 4.470 4.470 0.001 0.000 0.327 165 S C 0.000 174.600 174.600 0.001 0.000 1.055 165 S CA 0.000 58.200 58.200 0.001 0.000 1.107 165 S CB 0.000 63.200 63.200 0.000 0.000 0.593 166 L N 0.415 121.638 121.223 0.001 0.000 3.631 166 L HA -0.226 4.114 4.340 0.001 0.000 0.329 166 L C -1.165 175.706 176.870 0.001 0.000 1.170 166 L CA 0.763 55.603 54.840 0.001 0.000 1.293 166 L CB -0.238 41.821 42.059 0.001 0.000 1.329 166 L HN -0.282 7.949 8.230 0.001 0.000 0.551 167 E N -1.371 118.829 120.200 0.001 0.000 3.625 167 E HA 0.113 4.463 4.350 0.001 0.000 0.166 167 E C -0.587 176.014 176.600 0.001 0.000 0.978 167 E CA -0.135 56.266 56.400 0.001 0.000 1.429 167 E CB -0.139 29.561 29.700 0.001 0.000 1.100 167 E HN 0.209 8.570 8.360 0.001 0.000 0.428 171 A N 4.410 127.233 122.820 0.004 0.000 2.331 171 A HA 0.427 4.750 4.320 0.005 0.000 0.320 171 A C -0.503 177.085 177.584 0.007 0.000 1.138 171 A CA -0.473 51.568 52.037 0.006 0.000 0.790 171 A CB 1.046 20.049 19.000 0.006 0.000 1.206 171 A HN 0.205 8.358 8.150 0.004 0.000 0.470 172 D N 2.127 122.533 120.400 0.009 0.000 2.362 172 D HA -0.122 4.523 4.640 0.009 0.000 0.238 172 D C 0.125 176.434 176.300 0.016 0.000 1.212 172 D CA 0.099 54.106 54.000 0.011 0.000 0.902 172 D CB 0.862 41.669 40.800 0.012 0.000 1.180 172 D HN 0.316 8.691 8.370 0.008 0.000 0.445 173 A N -0.653 122.179 122.820 0.019 0.000 2.956 173 A HA 0.242 4.579 4.320 0.028 0.000 0.294 173 A C -0.159 177.451 177.584 0.043 0.000 0.993 173 A CA -0.058 51.995 52.037 0.027 0.000 1.032 173 A CB 0.535 19.546 19.000 0.018 0.000 1.129 173 A HN 0.063 8.222 8.150 0.016 0.000 0.505 174 T N -1.677 112.913 114.554 0.060 0.000 3.218 174 T HA 0.196 4.582 4.350 0.061 0.000 0.241 174 T C -0.626 174.253 174.700 0.298 0.000 0.929 174 T CA -2.188 59.965 62.100 0.088 0.000 0.979 174 T CB -0.621 68.263 68.868 0.026 0.000 1.129 174 T HN -0.432 7.838 8.240 0.049 0.000 0.559 175 F N -2.581 117.369 119.950 -0.000 0.000 3.019 175 F HA -0.413 4.114 4.527 -0.000 0.000 0.259 175 F C -0.680 175.120 175.800 -0.000 0.000 0.976 175 F CA -0.787 57.213 58.000 -0.000 0.000 0.876 175 F CB -2.055 36.945 39.000 -0.000 0.000 0.784 175 F HN -0.662 7.654 8.300 0.156 0.077 0.786 176 V N -7.747 112.223 119.914 0.094 0.000 5.898 176 V HA -0.485 3.657 4.120 0.036 0.000 0.205 176 V C -0.375 175.741 176.094 0.037 0.000 0.697 176 V CA 0.693 63.017 62.300 0.039 0.000 0.666 176 V CB -1.306 30.523 31.823 0.010 0.000 0.661 176 V HN -0.316 7.920 8.190 0.093 0.010 0.417 177 Q N 0.000 119.822 119.800 0.037 0.000 0.000 177 Q HA 0.000 4.371 4.340 0.052 0.000 0.000 177 Q CA 0.000 55.818 55.803 0.025 0.000 0.000 177 Q CB 0.000 28.732 28.738 -0.010 0.000 0.000 177 Q HN 0.000 8.294 8.270 0.040 0.000 0.000