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 1id7_1_A DATA FIRST_RESID 2 DATA SEQUENCE VQARWEAAFD LD 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 2 V HA 0.000 3.849 4.120 -0.452 0.000 0.244 2 V C 0.000 175.688 176.094 -0.676 0.000 1.182 2 V CA 0.000 61.959 62.300 -0.567 0.000 1.235 2 V CB 0.000 31.393 31.823 -0.717 0.000 1.184 3 Q N -0.911 118.188 119.800 -1.169 0.000 2.427 3 Q HA 0.198 4.316 4.340 -0.369 0.000 0.249 3 Q C -0.770 174.895 176.000 -0.557 0.000 0.783 3 Q CA 0.066 55.440 55.803 -0.715 0.000 0.978 3 Q CB 2.271 30.790 28.738 -0.365 0.000 1.273 3 Q HN 0.156 7.521 8.270 -1.507 0.000 0.524 4 A N -1.069 121.161 122.820 -0.984 0.000 6.641 4 A HA -0.329 3.945 4.320 -0.076 0.000 0.244 4 A C -0.953 176.712 177.584 0.136 0.000 2.164 4 A CA 1.617 53.509 52.037 -0.242 0.000 0.704 4 A CB -0.656 18.271 19.000 -0.121 0.000 0.982 4 A HN -0.408 6.246 8.150 -2.493 0.000 0.376 5 R N -3.633 116.973 120.500 0.177 0.000 3.424 5 R HA -0.359 4.068 4.340 0.145 0.000 0.247 5 R C -0.893 175.582 176.300 0.292 0.000 1.000 5 R CA 1.548 57.755 56.100 0.179 0.000 0.672 5 R CB -2.899 27.463 30.300 0.103 0.000 1.042 5 R HN 0.237 8.611 8.270 0.175 0.000 0.470 6 W N -3.367 117.941 121.300 0.013 0.000 3.690 6 W HA 0.195 4.864 4.660 0.015 0.000 0.395 6 W C -0.658 175.862 176.519 0.002 0.000 1.113 6 W CA -2.229 55.126 57.345 0.017 0.000 1.158 6 W CB -0.343 29.142 29.460 0.042 0.000 1.555 6 W HN -0.755 7.819 8.180 0.716 0.035 0.628 7 E N -0.284 119.301 120.200 -1.025 0.000 2.197 7 E HA -0.405 3.655 4.350 -0.484 0.000 0.205 7 E C -0.338 175.964 176.600 -0.497 0.000 1.029 7 E CA 2.499 58.399 56.400 -0.834 0.000 0.828 7 E CB 0.174 29.162 29.700 -1.187 0.000 0.737 7 E HN 0.177 7.785 8.360 -1.253 0.000 0.464 8 A N -3.879 118.697 122.820 -0.407 0.000 1.634 8 A HA 0.033 4.310 4.320 -0.072 0.000 0.133 8 A C -2.185 175.508 177.584 0.181 0.000 1.478 8 A CA 0.458 52.451 52.037 -0.073 0.000 2.214 8 A CB 1.608 20.525 19.000 -0.139 0.000 2.224 8 A HN -0.529 7.142 8.150 -0.761 0.023 1.292 9 A N -4.148 118.831 122.820 0.265 0.000 2.611 9 A HA 0.161 4.743 4.320 0.437 0.000 0.302 9 A C -1.975 175.620 177.584 0.019 0.000 0.947 9 A CA 0.189 52.385 52.037 0.265 0.000 0.697 9 A CB 0.759 19.842 19.000 0.139 0.000 1.247 9 A HN -0.434 7.820 8.150 0.173 0.000 0.403 10 F N 0.558 120.530 119.950 0.036 0.000 2.083 10 F HA 0.367 4.934 4.527 0.066 0.000 0.225 10 F C 0.150 175.924 175.800 -0.044 0.000 1.146 10 F CA 1.956 59.954 58.000 -0.003 0.000 1.267 10 F CB 1.373 40.315 39.000 -0.096 0.000 1.684 10 F HN 0.401 8.753 8.300 0.086 0.000 0.436 11 D N -1.502 118.991 120.400 0.154 0.000 2.407 11 D HA 0.102 4.785 4.640 0.073 0.000 0.208 11 D C 0.032 176.333 176.300 0.001 0.000 1.083 11 D CA 0.728 54.758 54.000 0.050 0.000 0.844 11 D CB 0.997 41.789 40.800 -0.014 0.000 0.967 11 D HN -0.111 8.328 8.370 0.115 0.000 0.506 12 L N -2.601 118.611 121.223 -0.018 0.000 2.600 12 L HA 0.231 4.559 4.340 -0.020 0.000 0.213 12 L C 0.127 176.994 176.870 -0.004 0.000 1.045 12 L CA 0.171 54.995 54.840 -0.027 0.000 0.863 12 L CB 0.106 42.127 42.059 -0.063 0.000 1.189 12 L HN -0.348 7.820 8.230 -0.014 0.053 0.484 13 D N 0.000 120.405 120.400 0.008 0.000 6.856 13 D HA 0.000 4.677 4.640 0.061 0.000 0.175 13 D CA 0.000 54.021 54.000 0.035 0.000 0.868 13 D CB 0.000 40.821 40.800 0.034 0.000 0.688 13 D HN 0.000 8.364 8.370 -0.010 0.000 0.683