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 1s7p_1_B DATA FIRST_RESID 11 DATA SEQUENCE VGIGTPISFY G 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 11 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 11 V C 0.000 176.087 176.094 -0.011 0.000 1.182 11 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 11 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 12 G N 2.017 110.808 108.800 -0.015 0.000 5.266 12 G HA2 -0.345 3.602 3.960 -0.022 0.000 0.262 12 G HA3 -0.345 3.606 3.960 -0.014 0.000 0.262 12 G C -0.785 174.109 174.900 -0.010 0.000 1.359 12 G CA 1.077 46.168 45.100 -0.016 0.000 0.955 12 G HN -0.159 8.120 8.290 -0.017 0.000 0.754 13 I N 4.737 125.303 120.570 -0.007 0.000 2.556 13 I HA -0.057 4.111 4.170 -0.003 0.000 0.284 13 I C 0.811 176.926 176.117 -0.003 0.000 1.114 13 I CA 0.611 61.909 61.300 -0.004 0.000 1.418 13 I CB 0.449 38.447 38.000 -0.003 0.000 1.394 13 I HN -0.087 8.067 8.210 -0.007 0.052 0.552 14 G N 7.549 116.348 108.800 -0.002 0.000 2.249 14 G HA2 -0.380 3.580 3.960 0.001 0.000 0.273 14 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.273 14 G C -0.953 173.946 174.900 -0.002 0.000 1.036 14 G CA 0.722 45.821 45.100 -0.001 0.000 0.824 14 G HN 0.645 8.935 8.290 -0.000 0.000 0.504 15 T N 1.280 115.832 114.554 -0.004 0.000 2.848 15 T HA 0.230 4.577 4.350 -0.005 0.000 0.285 15 T C -1.910 172.787 174.700 -0.005 0.000 0.995 15 T CA -2.768 59.328 62.100 -0.006 0.000 0.970 15 T CB 1.431 70.293 68.868 -0.011 0.000 0.976 15 T HN -0.716 7.503 8.240 -0.004 0.020 0.441 16 P HA 0.150 4.575 4.420 0.009 0.000 0.231 16 P C -1.095 176.204 177.300 -0.001 0.000 1.756 16 P CA -0.487 62.615 63.100 0.004 0.000 0.990 16 P CB -1.796 29.910 31.700 0.008 0.000 1.973 17 I N 2.262 122.822 120.570 -0.016 0.000 2.752 17 I HA -0.211 3.924 4.170 -0.059 0.000 0.287 17 I C 0.226 176.317 176.117 -0.044 0.000 1.188 17 I CA 1.582 62.850 61.300 -0.052 0.000 1.427 17 I CB -0.169 37.783 38.000 -0.079 0.000 1.365 17 I HN 0.028 8.156 8.210 -0.013 0.074 0.585 18 S N 5.587 121.227 115.700 -0.100 0.000 2.930 18 S HA 0.462 4.991 4.470 0.098 0.000 0.306 18 S C -1.335 173.141 174.600 -0.207 0.000 1.238 18 S CA -0.508 57.687 58.200 -0.007 0.000 1.000 18 S CB 2.018 65.281 63.200 0.104 0.000 1.342 18 S HN -0.046 8.179 8.310 -0.143 0.000 0.575 19 F N -0.292 119.684 119.950 0.044 0.000 2.640 19 F HA 0.612 5.110 4.527 -0.048 0.000 0.324 19 F C -1.198 174.659 175.800 0.094 0.000 1.077 19 F CA -0.278 57.721 58.000 -0.002 0.000 0.965 19 F CB 2.077 41.043 39.000 -0.056 0.000 1.351 19 F HN 0.420 8.952 8.300 0.387 0.000 0.487 20 Y N -1.916 118.503 120.300 0.199 0.000 2.638 20 Y HA 0.760 5.372 4.550 0.102 0.000 0.335 20 Y C -0.245 175.711 175.900 0.094 0.000 1.155 20 Y CA -1.589 56.576 58.100 0.108 0.000 1.046 20 Y CB 1.254 39.748 38.460 0.057 0.000 1.303 20 Y HN 0.894 9.091 8.280 -0.139 0.000 0.460 21 G N 0.000 108.974 108.800 0.291 0.000 0.000 21 G HA2 0.000 nan 3.960 nan 0.000 0.000 21 G HA3 0.000 4.083 3.960 0.204 0.000 0.000 21 G CA 0.000 45.203 45.100 0.172 0.000 0.000 21 G HN 0.000 8.485 8.290 0.326 0.000 0.000