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 2i94_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFGSLETVV ANSAFI 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 1 M HA 0.000 4.416 4.480 -0.107 0.000 0.227 1 M C 0.000 176.163 176.300 -0.229 0.000 1.140 1 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.102 0.000 1.302 2 D N -0.356 119.865 120.400 -0.297 0.000 2.400 2 D HA 0.039 4.214 4.640 -0.775 0.000 0.197 2 D C -1.238 174.695 176.300 -0.612 0.000 1.295 2 D CA 0.620 54.199 54.000 -0.703 0.000 0.878 2 D CB 0.978 41.319 40.800 -0.766 0.000 1.659 2 D HN -0.373 7.879 8.370 -0.197 0.000 0.546 3 F N -1.175 118.768 119.950 -0.011 0.000 3.048 3 F HA -0.287 4.232 4.527 -0.013 0.000 0.287 3 F C 0.070 175.860 175.800 -0.017 0.000 0.796 3 F CA -0.110 57.882 58.000 -0.013 0.000 1.111 3 F CB -1.488 37.505 39.000 -0.011 0.000 1.320 3 F HN 0.061 8.111 8.300 -0.418 0.000 0.430 4 G N -2.891 105.942 108.800 0.056 0.000 2.939 4 G HA2 -0.112 3.875 3.960 0.046 0.000 0.210 4 G HA3 -0.112 3.843 3.960 -0.008 0.000 0.210 4 G C 0.422 175.330 174.900 0.013 0.000 1.160 4 G CA 0.375 45.490 45.100 0.025 0.000 0.770 4 G HN -0.058 8.149 8.290 -0.031 0.064 0.543 5 S N 0.553 116.267 115.700 0.022 0.000 2.474 5 S HA -0.098 4.365 4.470 -0.011 0.000 0.235 5 S C 1.197 175.801 174.600 0.007 0.000 0.997 5 S CA 1.783 59.987 58.200 0.007 0.000 0.949 5 S CB -0.210 63.000 63.200 0.016 0.000 0.766 5 S HN 0.015 8.293 8.310 0.039 0.055 0.517 6 L N 0.757 121.996 121.223 0.026 0.000 2.023 6 L HA -0.258 4.085 4.340 0.006 0.000 0.205 6 L C 0.619 177.481 176.870 -0.012 0.000 1.073 6 L CA 2.910 57.757 54.840 0.012 0.000 0.745 6 L CB -0.170 41.906 42.059 0.027 0.000 0.900 6 L HN -0.758 7.459 8.230 0.053 0.045 0.435 7 E N -2.153 118.041 120.200 -0.011 0.000 2.204 7 E HA -0.369 3.959 4.350 -0.036 0.000 0.195 7 E C 2.249 178.805 176.600 -0.073 0.000 0.990 7 E CA 2.917 59.296 56.400 -0.035 0.000 0.821 7 E CB -0.240 29.447 29.700 -0.022 0.000 0.750 7 E HN 0.296 8.661 8.360 0.008 0.000 0.477 8 T N 1.513 116.028 114.554 -0.066 0.000 2.995 8 T HA -0.224 4.043 4.350 -0.138 0.000 0.269 8 T C 1.651 176.284 174.700 -0.111 0.000 1.091 8 T CA 3.821 65.862 62.100 -0.099 0.000 1.128 8 T CB -0.083 68.746 68.868 -0.064 0.000 0.891 8 T HN -0.452 7.656 8.240 -0.039 0.109 0.492 9 V N 2.192 122.062 119.914 -0.074 0.000 2.407 9 V HA -0.355 3.728 4.120 -0.062 0.000 0.245 9 V C 0.811 176.858 176.094 -0.078 0.000 1.041 9 V CA 3.342 65.604 62.300 -0.063 0.000 1.040 9 V CB -0.039 31.765 31.823 -0.032 0.000 0.671 9 V HN -0.551 7.449 8.190 -0.054 0.158 0.455 10 V N -0.610 119.257 119.914 -0.079 0.000 2.427 10 V HA -0.420 3.672 4.120 -0.046 0.000 0.248 10 V C 1.582 177.597 176.094 -0.132 0.000 1.051 10 V CA 4.019 66.275 62.300 -0.073 0.000 1.048 10 V CB -0.108 31.685 31.823 -0.051 0.000 0.666 10 V HN -0.679 7.469 8.190 -0.070 0.000 0.456 11 A N -1.733 120.942 122.820 -0.242 0.000 1.878 11 A HA -0.233 3.844 4.320 -0.404 0.000 0.213 11 A C 1.319 178.388 177.584 -0.859 0.000 1.192 11 A CA 2.999 54.707 52.037 -0.549 0.000 0.619 11 A CB -0.581 18.059 19.000 -0.600 0.000 0.837 11 A HN -0.385 7.641 8.150 -0.205 0.000 0.446 12 N N -2.547 115.833 118.700 -0.533 0.000 2.443 12 N HA -0.252 4.236 4.740 -0.421 0.000 0.184 12 N C 1.803 177.260 175.510 -0.089 0.000 1.037 12 N CA 2.783 55.642 53.050 -0.320 0.000 0.896 12 N CB 0.080 38.472 38.487 -0.158 0.000 0.959 12 N HN -0.156 7.893 8.380 -0.376 0.105 0.442 13 S N 1.424 117.073 115.700 -0.084 0.000 2.341 13 S HA -0.101 4.383 4.470 0.023 0.000 0.216 13 S C 1.204 175.854 174.600 0.083 0.000 1.034 13 S CA 2.609 60.814 58.200 0.009 0.000 0.964 13 S CB -0.649 62.547 63.200 -0.008 0.000 0.882 13 S HN -0.398 7.773 8.310 -0.148 0.050 0.469 14 A N 0.142 123.023 122.820 0.101 0.000 2.178 14 A HA -0.253 4.140 4.320 0.122 0.000 0.218 14 A C 1.119 178.911 177.584 0.346 0.000 1.157 14 A CA 1.398 53.547 52.037 0.187 0.000 0.689 14 A CB -0.340 18.773 19.000 0.187 0.000 0.787 14 A HN -0.562 7.606 8.150 0.030 0.000 0.465 15 F N -2.109 117.843 119.950 0.003 0.000 2.092 15 F HA -0.094 4.435 4.527 0.003 0.000 0.286 15 F C 0.943 176.744 175.800 0.003 0.000 1.116 15 F CA 1.315 59.317 58.000 0.003 0.000 1.185 15 F CB 0.332 39.334 39.000 0.003 0.000 1.034 15 F HN -0.610 7.808 8.300 0.357 0.096 0.479 16 I N 0.000 120.708 120.570 0.230 0.000 2.984 16 I HA 0.000 4.223 4.170 0.088 0.000 0.288 16 I CA 0.000 61.368 61.300 0.113 0.000 1.566 16 I CB 0.000 38.055 38.000 0.092 0.000 1.214 16 I HN 0.000 8.367 8.210 0.262 0.000 0.494