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 2oh0_1_I 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 0.000 174.763 174.700 0.105 0.000 1.109 5 T CA 0.000 62.158 62.100 0.096 0.000 1.349 5 T CB 0.000 68.953 68.868 0.142 0.000 0.612 6 T N 0.778 115.395 114.554 0.106 0.000 2.746 6 T HA -0.104 4.246 4.350 0.001 0.000 0.267 6 T C 1.444 176.234 174.700 0.149 0.000 1.039 6 T CA 2.061 64.221 62.100 0.101 0.000 1.142 6 T CB -0.726 68.187 68.868 0.075 0.000 0.866 6 T HN 0.705 nan 8.240 nan 0.000 0.444 7 Y N 2.398 122.747 120.300 0.080 0.000 2.151 7 Y HA -0.158 4.392 4.550 -0.001 0.000 0.284 7 Y C 2.480 178.460 175.900 0.133 0.000 1.166 7 Y CA 1.054 59.229 58.100 0.125 0.000 1.163 7 Y CB -0.744 37.765 38.460 0.082 0.000 0.974 7 Y HN 0.180 nan 8.280 nan 0.000 0.511 8 A N 0.266 123.081 122.820 -0.007 0.000 1.898 8 A HA -0.166 4.154 4.320 0.001 0.000 0.216 8 A C 1.942 179.459 177.584 -0.113 0.000 1.181 8 A CA 1.840 53.804 52.037 -0.121 0.000 0.620 8 A CB -0.787 18.234 19.000 0.036 0.000 0.819 8 A HN 0.589 nan 8.150 nan 0.000 0.442 9 D N -0.949 119.442 120.400 -0.016 0.000 2.117 9 D HA -0.128 4.513 4.640 0.001 0.000 0.197 9 D C 1.629 177.938 176.300 0.015 0.000 0.987 9 D CA 1.182 55.184 54.000 0.003 0.000 0.829 9 D CB -0.478 40.346 40.800 0.040 0.000 0.961 9 D HN 0.430 nan 8.370 nan 0.000 0.460 10 F N 2.220 122.097 119.950 -0.121 0.000 2.046 10 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 10 F C 2.130 177.831 175.800 -0.164 0.000 1.123 10 F CA 0.989 58.917 58.000 -0.120 0.000 1.199 10 F CB -0.431 38.508 39.000 -0.101 0.000 0.972 10 F HN -0.186 nan 8.300 nan 0.000 0.474 11 I N 0.870 121.159 120.570 -0.468 0.000 2.399 11 I HA -0.276 3.894 4.170 0.001 0.000 0.254 11 I C 2.481 178.374 176.117 -0.374 0.000 1.146 11 I CA 1.550 62.521 61.300 -0.547 0.000 1.412 11 I CB -2.331 35.329 38.000 -0.566 0.000 1.076 11 I HN 0.305 nan 8.210 nan 0.000 0.432 12 A N 0.249 122.911 122.820 -0.263 0.000 2.178 12 A HA 0.055 4.375 4.320 0.001 0.000 0.211 12 A C 1.477 178.969 177.584 -0.152 0.000 1.157 12 A CA 0.439 52.374 52.037 -0.170 0.000 0.780 12 A CB -0.305 18.630 19.000 -0.109 0.000 0.828 12 A HN 0.496 nan 8.150 nan 0.000 0.476 13 S N -1.080 114.509 115.700 -0.185 0.000 2.614 13 S HA 0.429 4.899 4.470 0.001 0.000 0.265 13 S C 1.090 175.599 174.600 -0.151 0.000 1.303 13 S CA 0.090 58.214 58.200 -0.125 0.000 1.000 13 S CB 1.227 64.392 63.200 -0.058 0.000 0.935 13 S HN 0.530 nan 8.310 nan 0.000 0.551 14 G N 0.112 108.860 108.800 -0.086 0.000 3.124 14 G HA2 0.103 4.063 3.960 0.001 0.000 0.212 14 G HA3 0.103 4.063 3.960 0.001 0.000 0.212 14 G C 0.665 175.523 174.900 -0.069 0.000 1.181 14 G CA -0.408 44.646 45.100 -0.077 0.000 0.803 14 G HN 0.570 nan 8.290 nan 0.000 0.529 15 R N 0.681 121.134 120.500 -0.080 0.000 2.935 15 R HA 0.126 4.466 4.340 0.001 0.000 0.354 15 R C 1.307 177.572 176.300 -0.057 0.000 1.206 15 R CA 0.422 56.516 56.100 -0.010 0.000 1.082 15 R CB 0.168 30.530 30.300 0.104 0.000 1.431 15 R HN 0.367 nan 8.270 nan 0.000 0.582 16 T N -4.299 110.114 114.554 -0.234 0.000 3.023 16 T HA 0.169 4.519 4.350 0.001 0.000 0.253 16 T C 1.026 175.674 174.700 -0.086 0.000 1.038 16 T CA 0.052 61.960 62.100 -0.320 0.000 0.962 16 T CB 0.753 69.279 68.868 -0.571 0.000 1.018 16 T HN 0.167 nan 8.240 nan 0.000 0.521 17 G N 1.020 109.786 108.800 -0.056 0.000 2.543 17 G HA2 0.509 4.469 3.960 0.001 0.000 0.290 17 G HA3 0.509 4.469 3.960 0.001 0.000 0.290 17 G C -0.529 174.379 174.900 0.012 0.000 1.310 17 G CA -1.252 43.836 45.100 -0.021 0.000 1.025 17 G HN 0.406 nan 8.290 nan 0.000 0.502 18 R N 0.027 120.533 120.500 0.010 0.000 2.484 18 R HA 0.095 4.436 4.340 0.001 0.000 0.293 18 R C -0.126 176.183 176.300 0.014 0.000 1.023 18 R CA 0.309 56.419 56.100 0.016 0.000 1.037 18 R CB 0.481 30.785 30.300 0.007 0.000 0.951 18 R HN 0.336 nan 8.270 nan 0.000 0.418 19 R N 2.520 123.033 120.500 0.022 0.000 2.221 19 R HA 0.104 4.445 4.340 0.001 0.000 0.327 19 R C -0.110 176.191 176.300 0.002 0.000 1.033 19 R CA -0.302 55.808 56.100 0.018 0.000 0.887 19 R CB 0.735 31.053 30.300 0.031 0.000 1.057 19 R HN 0.597 nan 8.270 nan 0.000 0.455 20 N N 0.895 119.592 118.700 -0.004 0.000 2.479 20 N HA 0.137 4.878 4.740 0.001 0.000 0.257 20 N C -0.232 175.257 175.510 -0.034 0.000 1.232 20 N CA -0.327 52.711 53.050 -0.021 0.000 0.920 20 N CB 0.851 39.327 38.487 -0.019 0.000 1.105 20 N HN 0.563 nan 8.380 nan 0.000 0.444 21 A N 1.400 124.180 122.820 -0.066 0.000 2.313 21 A HA 0.499 4.819 4.320 0.001 0.000 0.261 21 A C -0.071 177.443 177.584 -0.116 0.000 1.090 21 A CA -0.207 51.778 52.037 -0.086 0.000 0.807 21 A CB 0.016 18.946 19.000 -0.117 0.000 1.055 21 A HN 0.657 nan 8.150 nan 0.000 0.492 22 I N -3.052 117.469 120.570 -0.082 0.000 2.892 22 I HA 0.765 4.935 4.170 0.001 0.000 0.306 22 I C 0.091 176.246 176.117 0.064 0.000 1.078 22 I CA -0.439 60.855 61.300 -0.009 0.000 1.032 22 I CB 1.780 39.809 38.000 0.047 0.000 1.229 22 I HN 0.942 nan 8.210 nan 0.000 0.435 23 H N -0.428 118.644 119.070 0.004 0.000 1.785 23 H HA 0.371 4.929 4.556 0.003 0.000 0.135 23 H C -0.564 174.765 175.328 0.003 0.000 1.141 23 H CA -0.408 55.642 56.048 0.003 0.000 1.104 23 H CB 0.174 29.938 29.762 0.003 0.000 0.672 23 H HN 0.629 nan 8.280 nan 0.000 0.274 24 D N 0.000 120.326 120.400 -0.124 0.000 0.000 24 D HA 0.000 4.640 4.640 0.001 0.000 0.000 24 D CA 0.000 53.893 54.000 -0.178 0.000 0.000 24 D CB 0.000 40.595 40.800 -0.342 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000