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 1r1g_1_B DATA FIRST_RESID 2 DATA SEQUENCE AcYSSDcRVX cVAMGFSSGX cINSXcXcY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 c N 1.471 120.050 118.600 -0.034 0.000 2.383 3 c HA 0.770 5.340 4.570 -0.000 0.000 0.330 3 c C -1.564 172.503 174.090 -0.039 0.000 1.168 3 c CA -0.840 55.495 56.329 0.010 0.000 1.374 3 c CB -0.610 41.894 42.510 -0.010 0.000 2.014 3 c HN 0.365 nan 8.230 nan 0.000 0.439 4 Y N 3.903 124.200 120.300 -0.004 0.000 2.330 4 Y HA 0.270 4.822 4.550 0.002 0.000 0.336 4 Y C 1.640 177.540 175.900 0.001 0.000 1.036 4 Y CA 0.077 58.177 58.100 -0.001 0.000 1.125 4 Y CB 1.770 40.231 38.460 0.000 0.000 1.194 4 Y HN 0.724 nan 8.280 nan 0.000 0.469 5 S N 0.683 116.462 115.700 0.131 0.000 2.383 5 S HA -0.226 4.244 4.470 -0.000 0.000 0.229 5 S C 2.084 176.738 174.600 0.090 0.000 1.030 5 S CA 1.775 60.026 58.200 0.086 0.000 1.002 5 S CB -0.328 62.907 63.200 0.058 0.000 0.829 5 S HN 0.842 nan 8.310 nan 0.000 0.467 6 S N 1.840 117.604 115.700 0.107 0.000 2.368 6 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 6 S C 1.602 176.232 174.600 0.051 0.000 1.029 6 S CA 1.383 59.624 58.200 0.068 0.000 0.988 6 S CB -0.645 62.588 63.200 0.054 0.000 0.838 6 S HN 0.471 nan 8.310 nan 0.000 0.462 7 D N 0.936 121.376 120.400 0.066 0.000 2.117 7 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 7 D C 2.187 178.512 176.300 0.042 0.000 0.982 7 D CA 1.279 55.297 54.000 0.028 0.000 0.828 7 D CB -0.640 40.173 40.800 0.022 0.000 0.967 7 D HN 0.486 nan 8.370 nan 0.000 0.464 8 c N 0.408 119.045 118.600 0.061 0.000 2.432 8 c HA -0.020 4.550 4.570 -0.000 0.000 0.277 8 c C 2.725 176.830 174.090 0.024 0.000 1.249 8 c CA 1.323 57.671 56.329 0.032 0.000 1.725 8 c CB -1.194 41.334 42.510 0.031 0.000 2.028 8 c HN 0.351 nan 8.230 nan 0.000 0.477 9 R N 0.701 121.227 120.500 0.042 0.000 2.080 9 R HA -0.106 4.233 4.340 -0.000 0.000 0.236 9 R C 1.206 177.536 176.300 0.050 0.000 1.137 9 R CA 2.368 58.498 56.100 0.050 0.000 0.943 9 R CB -0.646 29.685 30.300 0.052 0.000 0.846 9 R HN 0.626 nan 8.270 nan 0.000 0.431 13 V N 2.190 122.196 119.914 0.154 0.000 2.407 13 V HA -0.166 3.953 4.120 -0.000 0.000 0.248 13 V C 2.687 178.848 176.094 0.111 0.000 1.055 13 V CA 2.667 65.050 62.300 0.138 0.000 1.049 13 V CB -0.844 31.032 31.823 0.088 0.000 0.662 13 V HN 0.653 nan 8.190 nan 0.000 0.455 14 A N -1.188 121.688 122.820 0.094 0.000 2.070 14 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 14 A C 2.097 179.728 177.584 0.079 0.000 1.159 14 A CA 1.736 53.814 52.037 0.069 0.000 0.656 14 A CB -0.465 18.566 19.000 0.052 0.000 0.800 14 A HN 0.523 nan 8.150 nan 0.000 0.453 15 M N -1.091 118.594 119.600 0.143 0.000 2.453 15 M HA 0.262 4.742 4.480 -0.000 0.000 0.239 15 M C 1.043 177.365 176.300 0.037 0.000 1.151 15 M CA 0.742 56.134 55.300 0.153 0.000 0.989 15 M CB 0.279 33.053 32.600 0.290 0.000 1.548 15 M HN 0.576 nan 8.290 nan 0.000 0.479 16 G N 0.518 109.330 108.800 0.019 0.000 2.157 16 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.248 16 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.248 16 G C -0.113 174.686 174.900 -0.169 0.000 0.979 16 G CA -0.187 44.849 45.100 -0.106 0.000 0.650 16 G HN 0.445 nan 8.290 nan 0.000 0.529 17 F N 0.427 120.391 119.950 0.024 0.000 2.380 17 F HA 0.631 5.157 4.527 -0.002 0.000 0.319 17 F C 1.776 177.605 175.800 0.049 0.000 1.113 17 F CA 0.143 58.167 58.000 0.039 0.000 1.056 17 F CB 1.335 40.360 39.000 0.042 0.000 1.289 17 F HN -0.058 nan 8.300 nan 0.000 0.515 18 S N -0.708 115.164 115.700 0.285 0.000 2.425 18 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 18 S C 0.434 175.130 174.600 0.161 0.000 1.024 18 S CA 0.669 58.972 58.200 0.172 0.000 0.951 18 S CB 0.138 63.419 63.200 0.134 0.000 0.796 18 S HN 0.553 nan 8.310 nan 0.000 0.498 19 S N -1.959 113.870 115.700 0.214 0.000 2.724 19 S HA 0.687 5.156 4.470 -0.000 0.000 0.278 19 S C -1.054 173.671 174.600 0.208 0.000 1.190 19 S CA -0.077 58.224 58.200 0.168 0.000 0.860 19 S CB 1.099 64.364 63.200 0.109 0.000 1.206 19 S HN 0.491 nan 8.310 nan 0.000 0.507 23 I N 3.778 124.348 120.570 -0.000 0.000 2.439 23 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 23 I C -0.186 175.924 176.117 -0.012 0.000 1.023 23 I CA -0.154 61.147 61.300 0.002 0.000 1.100 23 I CB 1.341 39.345 38.000 0.006 0.000 1.238 23 I HN 0.737 nan 8.210 nan 0.000 0.445 24 N N 3.873 122.565 118.700 -0.012 0.000 2.725 24 N HA -0.194 4.546 4.740 -0.000 0.000 0.251 24 N C -0.139 175.357 175.510 -0.023 0.000 1.031 24 N CA 1.252 54.292 53.050 -0.017 0.000 0.720 24 N CB -0.733 37.745 38.487 -0.015 0.000 0.930 24 N HN 0.832 nan 8.380 nan 0.000 0.543 30 Y N 0.000 120.233 120.300 -0.112 0.000 0.000 30 Y HA 0.000 4.550 4.550 -0.001 0.000 0.000 30 Y CA 0.000 58.176 58.100 0.126 0.000 0.000 30 Y CB 0.000 38.495 38.460 0.059 0.000 0.000 30 Y HN 0.000 nan 8.280 nan 0.000 0.000