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 1t7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRcScSSLMD KEcVYFcH 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.496 176.600 -0.173 0.000 0.988 1 K CA 0.000 56.167 56.287 -0.199 0.000 0.838 1 K CB 0.000 32.274 32.500 -0.377 0.000 1.064 2 R N -0.071 120.311 120.500 -0.198 0.000 2.090 2 R HA 0.065 4.405 4.340 -0.001 0.000 0.228 2 R C -0.097 176.138 176.300 -0.109 0.000 1.110 2 R CA 1.986 57.983 56.100 -0.173 0.000 0.973 2 R CB -0.131 29.992 30.300 -0.294 0.000 0.869 2 R HN 0.741 nan 8.270 nan 0.000 0.440 3 c N -3.728 114.804 118.600 -0.113 0.000 3.306 3 c HA 0.592 5.161 4.570 -0.001 0.000 0.335 3 c C -1.028 173.031 174.090 -0.052 0.000 1.382 3 c CA -1.295 55.018 56.329 -0.027 0.000 1.254 3 c CB 1.884 44.448 42.510 0.090 0.000 1.555 3 c HN 0.076 nan 8.230 nan 0.000 0.463 4 S N 0.197 115.901 115.700 0.006 0.000 2.456 4 S HA 0.562 5.031 4.470 -0.001 0.000 0.316 4 S C -0.270 174.372 174.600 0.070 0.000 1.089 4 S CA -0.285 57.935 58.200 0.033 0.000 1.101 4 S CB 0.681 63.892 63.200 0.018 0.000 0.995 4 S HN 0.875 nan 8.310 nan 0.000 0.468 5 c N 2.710 121.375 118.600 0.110 0.000 2.527 5 c HA 0.210 4.780 4.570 -0.001 0.000 0.396 5 c C 2.169 176.286 174.090 0.046 0.000 1.289 5 c CA -0.402 55.976 56.329 0.080 0.000 2.047 5 c CB 0.322 42.880 42.510 0.081 0.000 2.568 5 c HN 1.010 nan 8.230 nan 0.000 0.573 6 S N 1.388 117.105 115.700 0.028 0.000 2.399 6 S HA -0.076 4.393 4.470 -0.001 0.000 0.231 6 S C 0.714 175.318 174.600 0.007 0.000 1.022 6 S CA 1.079 59.288 58.200 0.015 0.000 0.983 6 S CB 0.001 63.206 63.200 0.008 0.000 0.803 6 S HN 0.854 nan 8.310 nan 0.000 0.480 7 S N 0.075 115.775 115.700 -0.000 0.000 2.594 7 S HA 0.462 4.931 4.470 -0.001 0.000 0.296 7 S C 0.357 174.942 174.600 -0.025 0.000 1.124 7 S CA -0.587 57.606 58.200 -0.012 0.000 1.011 7 S CB 1.791 64.980 63.200 -0.018 0.000 1.016 7 S HN 0.142 nan 8.310 nan 0.000 0.485 8 L N 2.395 123.599 121.223 -0.030 0.000 2.552 8 L HA 0.121 4.460 4.340 -0.001 0.000 0.227 8 L C 2.081 178.905 176.870 -0.077 0.000 1.146 8 L CA 0.752 55.556 54.840 -0.060 0.000 0.858 8 L CB -0.276 41.749 42.059 -0.057 0.000 0.969 8 L HN 0.702 nan 8.230 nan 0.000 0.451 9 M N -0.699 118.867 119.600 -0.057 0.000 2.476 9 M HA -0.081 4.398 4.480 -0.001 0.000 0.262 9 M C 0.345 176.600 176.300 -0.074 0.000 1.079 9 M CA 0.705 55.971 55.300 -0.057 0.000 1.104 9 M CB -0.144 32.435 32.600 -0.036 0.000 1.409 9 M HN 0.086 nan 8.290 nan 0.000 0.467 10 D N 1.216 121.568 120.400 -0.080 0.000 2.435 10 D HA 0.036 4.675 4.640 -0.001 0.000 0.230 10 D C 0.757 176.959 176.300 -0.164 0.000 1.215 10 D CA 0.190 54.137 54.000 -0.088 0.000 0.947 10 D CB 0.622 41.388 40.800 -0.057 0.000 1.048 10 D HN -0.115 nan 8.370 nan 0.000 0.512 11 K N 2.285 122.557 120.400 -0.214 0.000 2.097 11 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 11 K C 1.538 177.728 176.600 -0.685 0.000 1.050 11 K CA 0.739 56.735 56.287 -0.485 0.000 0.938 11 K CB 0.126 32.407 32.500 -0.364 0.000 0.718 11 K HN 0.501 nan 8.250 nan 0.000 0.442 12 E N 0.382 120.427 120.200 -0.258 0.000 2.110 12 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 12 E C 2.129 178.709 176.600 -0.034 0.000 0.988 12 E CA 0.676 57.033 56.400 -0.071 0.000 0.804 12 E CB -0.441 29.273 29.700 0.023 0.000 0.745 12 E HN 0.244 nan 8.360 nan 0.000 0.458 13 c N 0.577 119.143 118.600 -0.058 0.000 2.432 13 c HA -0.115 4.454 4.570 -0.001 0.000 0.277 13 c C 2.809 176.939 174.090 0.066 0.000 1.249 13 c CA 0.780 57.133 56.329 0.039 0.000 1.725 13 c CB -0.919 41.600 42.510 0.015 0.000 2.028 13 c HN 0.176 nan 8.230 nan 0.000 0.477 14 V N 0.310 120.148 119.914 -0.128 0.000 2.287 14 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 14 V C 2.270 178.383 176.094 0.032 0.000 1.053 14 V CA 2.399 64.613 62.300 -0.143 0.000 1.027 14 V CB -1.029 30.564 31.823 -0.383 0.000 0.646 14 V HN 0.566 nan 8.190 nan 0.000 0.447 15 Y N -1.016 119.348 120.300 0.107 0.000 2.242 15 Y HA -0.139 4.411 4.550 -0.001 0.000 0.291 15 Y C 2.207 178.195 175.900 0.146 0.000 1.137 15 Y CA 0.843 59.007 58.100 0.106 0.000 1.181 15 Y CB -1.144 37.367 38.460 0.085 0.000 0.989 15 Y HN 0.293 nan 8.280 nan 0.000 0.527 16 F N -0.391 119.663 119.950 0.174 0.000 2.113 16 F HA -0.172 4.354 4.527 -0.002 0.000 0.297 16 F C 2.104 177.964 175.800 0.100 0.000 1.103 16 F CA 1.265 59.334 58.000 0.114 0.000 1.248 16 F CB -0.584 38.460 39.000 0.072 0.000 0.999 16 F HN -0.006 nan 8.300 nan 0.000 0.475 17 c N -0.083 118.609 118.600 0.152 0.000 2.485 17 c HA 0.059 4.629 4.570 -0.001 0.000 0.277 17 c C 1.151 175.197 174.090 -0.074 0.000 1.376 17 c CA 0.033 56.375 56.329 0.021 0.000 1.759 17 c CB -1.402 41.215 42.510 0.179 0.000 1.970 17 c HN 0.347 nan 8.230 nan 0.000 0.509 18 H N 0.000 119.058 119.070 -0.020 0.000 0.000 18 H HA 0.000 4.557 4.556 0.001 0.000 0.000 18 H CA 0.000 56.045 56.048 -0.006 0.000 0.000 18 H CB 0.000 29.779 29.762 0.028 0.000 0.000 18 H HN 0.000 nan 8.280 nan 0.000 0.000