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 2oi3_1_B DATA FIRST_RESID 88 DATA SEQUENCE HSKYPLPPLP SL 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 88 H HA 0.000 4.566 4.556 0.017 0.000 0.296 88 H C 0.000 175.344 175.328 0.026 0.000 0.993 88 H CA 0.000 56.061 56.048 0.022 0.000 1.023 88 H CB 0.000 29.780 29.762 0.030 0.000 1.292 89 S N 0.909 116.679 115.700 0.115 0.000 2.794 89 S HA 0.143 4.666 4.470 0.089 0.000 0.244 89 S C 0.028 174.644 174.600 0.027 0.000 1.045 89 S CA 0.027 58.266 58.200 0.065 0.000 1.114 89 S CB 0.265 63.487 63.200 0.037 0.000 1.085 89 S HN 0.216 8.557 8.310 0.051 0.000 0.488 90 K N 0.196 120.626 120.400 0.050 0.000 2.218 90 K HA -0.193 4.079 4.320 -0.080 0.000 0.205 90 K C -0.566 176.040 176.600 0.009 0.000 1.046 90 K CA 1.580 57.886 56.287 0.031 0.000 0.933 90 K CB 0.095 32.676 32.500 0.135 0.000 0.728 90 K HN 0.148 8.460 8.250 0.103 0.000 0.454 91 Y N -1.932 118.367 120.300 -0.001 0.000 2.581 91 Y HA 0.172 4.719 4.550 -0.005 0.000 0.337 91 Y C -2.008 173.894 175.900 0.005 0.000 1.108 91 Y CA -2.486 55.614 58.100 0.001 0.000 1.033 91 Y CB 2.407 40.869 38.460 0.004 0.000 1.318 91 Y HN -0.750 7.585 8.280 0.188 0.058 0.459 92 P HA 0.079 4.538 4.420 0.066 0.000 0.237 92 P C -1.316 176.040 177.300 0.093 0.000 1.723 92 P CA -0.329 62.826 63.100 0.091 0.000 0.882 92 P CB -1.683 30.052 31.700 0.058 0.000 1.810 93 L N -1.880 119.405 121.223 0.102 0.000 0.606 93 L HA -0.271 4.111 4.340 0.070 0.000 0.356 93 L C -1.560 175.339 176.870 0.049 0.000 1.005 93 L CA -0.043 54.839 54.840 0.069 0.000 1.222 93 L CB -0.903 41.182 42.059 0.044 0.000 0.015 93 L HN -0.196 8.012 8.230 0.126 0.098 0.100 94 P HA 0.297 4.695 4.420 -0.036 0.000 0.272 94 P C -2.202 175.096 177.300 -0.003 0.000 1.230 94 P CA -1.364 61.726 63.100 -0.018 0.000 0.788 94 P CB -0.323 31.355 31.700 -0.037 0.000 0.949 95 P HA 0.049 4.472 4.420 0.005 0.000 0.276 95 P C -0.293 177.004 177.300 -0.005 0.000 1.264 95 P CA -0.395 62.703 63.100 -0.002 0.000 0.769 95 P CB 0.286 31.984 31.700 -0.003 0.000 0.840 96 L N 4.800 126.022 121.223 -0.001 0.000 2.503 96 L HA -0.028 4.310 4.340 -0.003 0.000 0.287 96 L C -0.665 176.203 176.870 -0.003 0.000 1.252 96 L CA -0.816 54.023 54.840 -0.001 0.000 0.835 96 L CB -0.853 41.207 42.059 0.002 0.000 1.099 96 L HN 0.053 8.285 8.230 0.003 0.000 0.516 97 P HA 0.188 4.605 4.420 -0.005 0.000 0.277 97 P C -0.645 176.654 177.300 -0.002 0.000 1.276 97 P CA -0.647 62.451 63.100 -0.004 0.000 0.788 97 P CB 0.520 32.217 31.700 -0.004 0.000 1.114 98 S N -1.192 114.507 115.700 -0.002 0.000 2.474 98 S HA -0.233 4.236 4.470 -0.001 0.000 0.235 98 S C -0.331 174.268 174.600 -0.001 0.000 0.997 98 S CA 1.018 59.217 58.200 -0.001 0.000 0.949 98 S CB -0.073 63.126 63.200 -0.002 0.000 0.766 98 S HN -0.027 8.281 8.310 -0.003 0.000 0.517 99 L N 0.000 121.222 121.223 -0.001 0.000 2.949 99 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 99 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 99 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 99 L HN 0.000 8.180 8.230 -0.002 0.049 0.502