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 2zvw_1_I DATA FIRST_RESID 143 DATA SEQUENCE RQTSMTDFYH S 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 143 R HA 0.000 nan 4.340 nan 0.000 0.208 143 R C 0.000 176.317 176.300 0.029 0.000 0.893 143 R CA 0.000 56.111 56.100 0.018 0.000 0.921 143 R CB 0.000 30.308 30.300 0.013 0.000 0.687 144 Q N 1.808 121.625 119.800 0.028 0.000 2.286 144 Q HA 0.374 4.714 4.340 -0.000 0.000 0.267 144 Q C 0.648 176.679 176.000 0.052 0.000 1.028 144 Q CA 0.969 56.795 55.803 0.038 0.000 0.901 144 Q CB 0.999 29.755 28.738 0.030 0.000 1.183 144 Q HN 1.005 nan 8.270 nan 0.000 0.392 145 T N 0.744 115.350 114.554 0.088 0.000 2.810 145 T HA 0.662 5.012 4.350 -0.000 0.000 0.277 145 T C 0.043 174.823 174.700 0.133 0.000 0.973 145 T CA -0.797 61.375 62.100 0.119 0.000 0.949 145 T CB 1.025 70.040 68.868 0.244 0.000 1.075 145 T HN 0.452 nan 8.240 nan 0.000 0.537 146 S N 0.502 116.282 115.700 0.133 0.000 2.621 146 S HA 0.387 4.857 4.470 -0.000 0.000 0.302 146 S C 1.289 176.022 174.600 0.223 0.000 1.093 146 S CA -0.997 57.277 58.200 0.124 0.000 1.017 146 S CB 1.446 64.682 63.200 0.061 0.000 1.077 146 S HN 0.632 nan 8.310 nan 0.000 0.517 147 M N 1.895 121.603 119.600 0.179 0.000 2.159 147 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 147 M C 2.219 178.654 176.300 0.224 0.000 1.063 147 M CA 1.547 56.977 55.300 0.217 0.000 1.110 147 M CB -2.027 30.671 32.600 0.163 0.000 1.374 147 M HN 0.899 nan 8.290 nan 0.000 0.411 148 T N -2.632 112.006 114.554 0.140 0.000 3.098 148 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 148 T C 1.074 175.778 174.700 0.008 0.000 1.145 148 T CA 0.922 63.081 62.100 0.098 0.000 1.092 148 T CB -0.327 68.587 68.868 0.076 0.000 0.908 148 T HN 0.191 nan 8.240 nan 0.000 0.526 149 D N 0.178 120.527 120.400 -0.086 0.000 2.347 149 D HA 0.153 4.793 4.640 -0.000 0.000 0.215 149 D C 0.826 176.705 176.300 -0.702 0.000 0.976 149 D CA 0.523 54.287 54.000 -0.394 0.000 0.884 149 D CB -0.078 40.388 40.800 -0.556 0.000 0.915 149 D HN 0.537 nan 8.370 nan 0.000 0.526 150 F N -1.501 118.338 119.950 -0.185 0.000 2.577 150 F HA 0.184 4.711 4.527 -0.000 0.000 0.276 150 F C 0.174 175.743 175.800 -0.385 0.000 1.032 150 F CA -0.220 57.547 58.000 -0.389 0.000 1.297 150 F CB 0.311 38.880 39.000 -0.718 0.000 1.061 150 F HN -0.256 nan 8.300 nan 0.000 0.680 151 Y N -0.016 120.418 120.300 0.222 0.000 2.485 151 Y HA 0.514 5.064 4.550 -0.000 0.000 0.345 151 Y C -0.045 175.909 175.900 0.090 0.000 0.998 151 Y CA -2.054 56.100 58.100 0.091 0.000 1.059 151 Y CB 0.610 39.090 38.460 0.032 0.000 1.234 151 Y HN 0.048 nan 8.280 nan 0.000 0.461 152 H N -2.692 116.504 119.070 0.210 0.000 2.869 152 H HA 0.758 5.314 4.556 -0.000 0.000 0.342 152 H C -0.097 175.284 175.328 0.088 0.000 1.250 152 H CA -1.261 54.854 56.048 0.112 0.000 1.217 152 H CB 0.562 30.366 29.762 0.070 0.000 1.917 152 H HN 0.473 nan 8.280 nan 0.000 0.586 153 S N 0.000 115.807 115.700 0.178 0.000 0.000 153 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 153 S CA 0.000 58.257 58.200 0.095 0.000 0.000 153 S CB 0.000 63.266 63.200 0.109 0.000 0.000 153 S HN 0.000 nan 8.310 nan 0.000 0.000