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 1sve_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTYADFIASG RTGRRNAIHD 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.755 174.700 0.092 0.000 1.109 5 T CA 0.000 62.148 62.100 0.081 0.000 1.349 5 T CB 0.000 68.937 68.868 0.115 0.000 0.612 6 T N 0.017 114.634 114.554 0.105 0.000 2.942 6 T HA 0.030 4.382 4.350 0.003 0.000 0.265 6 T C 1.398 176.196 174.700 0.163 0.000 1.062 6 T CA 1.459 63.622 62.100 0.105 0.000 1.139 6 T CB -0.568 68.344 68.868 0.075 0.000 0.883 6 T HN 0.613 nan 8.240 nan 0.000 0.468 7 Y N 2.556 122.901 120.300 0.075 0.000 2.145 7 Y HA -0.018 4.533 4.550 0.002 0.000 0.286 7 Y C 2.526 178.517 175.900 0.151 0.000 1.145 7 Y CA 1.049 59.222 58.100 0.122 0.000 1.148 7 Y CB -0.772 37.735 38.460 0.078 0.000 0.981 7 Y HN 0.155 nan 8.280 nan 0.000 0.507 8 A N 0.490 123.295 122.820 -0.024 0.000 1.908 8 A HA -0.234 4.088 4.320 0.003 0.000 0.218 8 A C 1.931 179.453 177.584 -0.104 0.000 1.181 8 A CA 2.172 54.136 52.037 -0.122 0.000 0.627 8 A CB -0.963 18.044 19.000 0.012 0.000 0.818 8 A HN 0.605 nan 8.150 nan 0.000 0.445 9 D N -1.387 119.006 120.400 -0.013 0.000 2.178 9 D HA -0.107 4.535 4.640 0.003 0.000 0.202 9 D C 1.583 177.886 176.300 0.006 0.000 0.974 9 D CA 1.180 55.181 54.000 0.001 0.000 0.841 9 D CB -0.367 40.457 40.800 0.039 0.000 0.953 9 D HN 0.507 nan 8.370 nan 0.000 0.478 10 F N 1.560 121.445 119.950 -0.109 0.000 2.128 10 F HA -0.121 4.408 4.527 0.002 0.000 0.295 10 F C 2.007 177.717 175.800 -0.149 0.000 1.100 10 F CA 0.815 58.753 58.000 -0.104 0.000 1.260 10 F CB -0.180 38.776 39.000 -0.074 0.000 1.009 10 F HN -0.196 nan 8.300 nan 0.000 0.476 11 I N 1.008 121.320 120.570 -0.431 0.000 2.423 11 I HA -0.224 3.948 4.170 0.003 0.000 0.254 11 I C 2.419 178.327 176.117 -0.349 0.000 1.151 11 I CA 1.448 62.453 61.300 -0.491 0.000 1.421 11 I CB -2.191 35.500 38.000 -0.516 0.000 1.079 11 I HN 0.313 nan 8.210 nan 0.000 0.431 12 A N 0.113 122.780 122.820 -0.255 0.000 2.275 12 A HA 0.083 4.405 4.320 0.003 0.000 0.212 12 A C 1.417 178.902 177.584 -0.165 0.000 1.201 12 A CA 0.331 52.264 52.037 -0.173 0.000 0.843 12 A CB -0.291 18.643 19.000 -0.111 0.000 0.873 12 A HN 0.462 nan 8.150 nan 0.000 0.492 13 S N -0.938 114.630 115.700 -0.220 0.000 2.624 13 S HA 0.420 4.892 4.470 0.003 0.000 0.263 13 S C 1.049 175.535 174.600 -0.190 0.000 1.287 13 S CA 0.152 58.247 58.200 -0.175 0.000 0.990 13 S CB 1.198 64.306 63.200 -0.154 0.000 0.950 13 S HN 0.561 nan 8.310 nan 0.000 0.561 14 G N 0.142 108.869 108.800 -0.122 0.000 3.279 14 G HA2 0.182 4.144 3.960 0.003 0.000 0.230 14 G HA3 0.182 4.144 3.960 0.003 0.000 0.230 14 G C 0.677 175.517 174.900 -0.099 0.000 1.230 14 G CA -0.515 44.523 45.100 -0.103 0.000 0.891 14 G HN 0.665 nan 8.290 nan 0.000 0.518 15 R N 0.082 120.498 120.500 -0.141 0.000 2.668 15 R HA 0.076 4.418 4.340 0.003 0.000 0.435 15 R C 1.320 177.562 176.300 -0.096 0.000 1.059 15 R CA 0.470 56.530 56.100 -0.068 0.000 1.073 15 R CB 0.304 30.619 30.300 0.025 0.000 1.401 15 R HN 0.333 nan 8.270 nan 0.000 0.590 16 T N -3.349 111.055 114.554 -0.249 0.000 3.044 16 T HA 0.127 4.479 4.350 0.003 0.000 0.250 16 T C 1.101 175.774 174.700 -0.046 0.000 1.081 16 T CA 0.092 62.051 62.100 -0.235 0.000 1.040 16 T CB 0.611 69.213 68.868 -0.444 0.000 0.962 16 T HN 0.164 nan 8.240 nan 0.000 0.506 17 G N 0.887 109.660 108.800 -0.045 0.000 2.580 17 G HA2 0.465 4.427 3.960 0.003 0.000 0.278 17 G HA3 0.465 4.427 3.960 0.003 0.000 0.278 17 G C -0.452 174.458 174.900 0.017 0.000 1.212 17 G CA -1.165 43.928 45.100 -0.012 0.000 0.939 17 G HN 0.377 nan 8.290 nan 0.000 0.513 18 R N 0.062 120.573 120.500 0.017 0.000 2.486 18 R HA 0.041 4.383 4.340 0.003 0.000 0.303 18 R C 0.126 176.439 176.300 0.021 0.000 0.958 18 R CA 0.513 56.627 56.100 0.024 0.000 1.077 18 R CB 0.307 30.618 30.300 0.018 0.000 0.921 18 R HN 0.366 nan 8.270 nan 0.000 0.406 19 R N 2.649 123.167 120.500 0.029 0.000 2.265 19 R HA 0.177 4.519 4.340 0.003 0.000 0.319 19 R C -0.221 176.092 176.300 0.021 0.000 1.006 19 R CA -0.698 55.417 56.100 0.026 0.000 0.880 19 R CB 0.841 31.164 30.300 0.038 0.000 1.077 19 R HN 0.498 nan 8.270 nan 0.000 0.454 20 N N 1.215 119.923 118.700 0.014 0.000 2.530 20 N HA 0.189 4.931 4.740 0.003 0.000 0.277 20 N C -0.183 175.334 175.510 0.011 0.000 1.168 20 N CA -0.112 52.946 53.050 0.014 0.000 0.979 20 N CB 1.282 39.773 38.487 0.006 0.000 1.141 20 N HN 0.597 nan 8.380 nan 0.000 0.459 21 A N 1.163 123.997 122.820 0.023 0.000 2.296 21 A HA 0.562 4.884 4.320 0.003 0.000 0.264 21 A C 0.542 178.119 177.584 -0.011 0.000 1.097 21 A CA -0.461 51.590 52.037 0.024 0.000 0.811 21 A CB 0.052 19.085 19.000 0.056 0.000 1.072 21 A HN 0.740 nan 8.150 nan 0.000 0.495 22 I N -2.039 118.513 120.570 -0.030 0.000 2.982 22 I HA 0.761 4.932 4.170 0.003 0.000 0.312 22 I C 0.093 176.166 176.117 -0.074 0.000 1.041 22 I CA -0.922 60.295 61.300 -0.138 0.000 1.053 22 I CB 1.913 39.852 38.000 -0.101 0.000 1.248 22 I HN 0.906 nan 8.210 nan 0.000 0.471 23 H N 0.327 119.400 119.070 0.004 0.000 3.742 23 H HA 0.958 5.515 4.556 0.002 0.000 0.342 23 H C -1.011 174.319 175.328 0.003 0.000 1.682 23 H CA -0.132 55.918 56.048 0.003 0.000 1.177 23 H CB 0.975 30.739 29.762 0.003 0.000 1.602 23 H HN 0.920 nan 8.280 nan 0.000 0.699 24 D N 0.000 120.528 120.400 0.213 0.000 0.000 24 D HA 0.000 4.642 4.640 0.003 0.000 0.000 24 D CA 0.000 nan 54.000 nan 0.000 0.000 24 D CB 0.000 nan 40.800 nan 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000