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 1xh9_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 0.000 174.757 174.700 0.094 0.000 1.109 5 T CA 0.000 62.153 62.100 0.087 0.000 1.349 5 T CB 0.000 68.947 68.868 0.131 0.000 0.612 6 T N 0.525 115.139 114.554 0.099 0.000 2.746 6 T HA -0.078 4.272 4.350 0.000 0.000 0.267 6 T C 1.424 176.215 174.700 0.152 0.000 1.039 6 T CA 2.028 64.188 62.100 0.100 0.000 1.142 6 T CB -0.692 68.220 68.868 0.072 0.000 0.866 6 T HN 0.664 nan 8.240 nan 0.000 0.444 7 Y N 2.364 122.707 120.300 0.071 0.000 2.128 7 Y HA -0.116 4.434 4.550 0.000 0.000 0.284 7 Y C 2.512 178.493 175.900 0.134 0.000 1.154 7 Y CA 1.078 59.247 58.100 0.114 0.000 1.149 7 Y CB -0.796 37.709 38.460 0.075 0.000 0.976 7 Y HN 0.168 nan 8.280 nan 0.000 0.505 8 A N 0.209 123.008 122.820 -0.034 0.000 1.933 8 A HA -0.184 4.136 4.320 0.000 0.000 0.218 8 A C 1.903 179.414 177.584 -0.121 0.000 1.175 8 A CA 1.952 53.895 52.037 -0.158 0.000 0.628 8 A CB -0.810 18.192 19.000 0.004 0.000 0.814 8 A HN 0.589 nan 8.150 nan 0.000 0.444 9 D N -1.114 119.274 120.400 -0.020 0.000 2.117 9 D HA -0.112 4.528 4.640 0.000 0.000 0.198 9 D C 1.590 177.899 176.300 0.016 0.000 0.982 9 D CA 1.074 55.076 54.000 0.003 0.000 0.828 9 D CB -0.463 40.362 40.800 0.041 0.000 0.967 9 D HN 0.439 nan 8.370 nan 0.000 0.464 10 F N 1.676 121.561 119.950 -0.107 0.000 2.095 10 F HA -0.183 4.344 4.527 0.000 0.000 0.298 10 F C 2.048 177.757 175.800 -0.151 0.000 1.104 10 F CA 1.035 58.972 58.000 -0.105 0.000 1.232 10 F CB -0.168 38.789 39.000 -0.071 0.000 0.987 10 F HN -0.145 nan 8.300 nan 0.000 0.475 11 I N 0.509 120.862 120.570 -0.361 0.000 2.493 11 I HA -0.168 4.002 4.170 0.000 0.000 0.254 11 I C 2.497 178.419 176.117 -0.325 0.000 1.160 11 I CA 1.346 62.377 61.300 -0.448 0.000 1.445 11 I CB -2.156 35.547 38.000 -0.495 0.000 1.086 11 I HN 0.245 nan 8.210 nan 0.000 0.433 12 A N 0.463 123.141 122.820 -0.236 0.000 2.208 12 A HA 0.031 4.351 4.320 0.000 0.000 0.209 12 A C 1.505 178.998 177.584 -0.152 0.000 1.161 12 A CA 0.461 52.403 52.037 -0.159 0.000 0.782 12 A CB -0.404 18.533 19.000 -0.104 0.000 0.816 12 A HN 0.494 nan 8.150 nan 0.000 0.477 13 S N -1.320 114.258 115.700 -0.204 0.000 2.645 13 S HA 0.446 4.916 4.470 0.000 0.000 0.266 13 S C 1.092 175.582 174.600 -0.182 0.000 1.258 13 S CA 0.071 58.173 58.200 -0.163 0.000 0.990 13 S CB 1.220 64.339 63.200 -0.135 0.000 0.967 13 S HN 0.505 nan 8.310 nan 0.000 0.556 14 G N -0.364 108.366 108.800 -0.116 0.000 3.088 14 G HA2 0.164 4.125 3.960 0.000 0.000 0.212 14 G HA3 0.164 4.125 3.960 0.000 0.000 0.212 14 G C 0.695 175.539 174.900 -0.094 0.000 1.173 14 G CA -0.509 44.533 45.100 -0.096 0.000 0.779 14 G HN 0.689 nan 8.290 nan 0.000 0.540 15 R N 0.302 120.725 120.500 -0.127 0.000 2.748 15 R HA 0.125 4.465 4.340 0.000 0.000 0.395 15 R C 1.378 177.607 176.300 -0.118 0.000 1.128 15 R CA 0.385 56.447 56.100 -0.064 0.000 1.042 15 R CB 0.368 30.689 30.300 0.035 0.000 1.392 15 R HN 0.281 nan 8.270 nan 0.000 0.582 16 T N -3.767 110.618 114.554 -0.282 0.000 3.060 16 T HA 0.146 4.496 4.350 0.000 0.000 0.249 16 T C 1.071 175.725 174.700 -0.076 0.000 1.079 16 T CA 0.019 61.934 62.100 -0.309 0.000 1.013 16 T CB 0.676 69.229 68.868 -0.524 0.000 0.975 16 T HN 0.194 nan 8.240 nan 0.000 0.518 17 G N 0.904 109.671 108.800 -0.054 0.000 2.525 17 G HA2 0.520 4.480 3.960 0.000 0.000 0.287 17 G HA3 0.520 4.480 3.960 0.000 0.000 0.287 17 G C -0.511 174.400 174.900 0.018 0.000 1.350 17 G CA -1.271 43.821 45.100 -0.014 0.000 1.039 17 G HN 0.381 nan 8.290 nan 0.000 0.513 18 R N -0.054 120.457 120.500 0.019 0.000 2.522 18 R HA 0.135 4.475 4.340 0.000 0.000 0.284 18 R C -0.045 176.272 176.300 0.029 0.000 1.032 18 R CA 0.361 56.478 56.100 0.028 0.000 1.049 18 R CB 0.528 30.842 30.300 0.022 0.000 0.956 18 R HN 0.360 nan 8.270 nan 0.000 0.422 19 R N 2.199 122.722 120.500 0.038 0.000 2.312 19 R HA 0.213 4.553 4.340 0.000 0.000 0.311 19 R C -0.246 176.078 176.300 0.039 0.000 1.004 19 R CA -0.740 55.383 56.100 0.039 0.000 0.902 19 R CB 0.908 31.238 30.300 0.050 0.000 1.073 19 R HN 0.500 nan 8.270 nan 0.000 0.457 20 N N 1.066 119.790 118.700 0.040 0.000 2.524 20 N HA 0.217 4.957 4.740 0.000 0.000 0.283 20 N C -0.350 175.199 175.510 0.064 0.000 1.142 20 N CA -0.240 52.842 53.050 0.053 0.000 0.984 20 N CB 1.446 39.967 38.487 0.057 0.000 1.155 20 N HN 0.611 nan 8.380 nan 0.000 0.467 21 A N 1.273 124.146 122.820 0.089 0.000 2.386 21 A HA 0.432 4.752 4.320 0.000 0.000 0.248 21 A C 0.555 178.235 177.584 0.159 0.000 1.082 21 A CA -0.470 51.635 52.037 0.114 0.000 0.789 21 A CB -0.171 18.899 19.000 0.116 0.000 1.025 21 A HN 0.735 nan 8.150 nan 0.000 0.490 22 I N -0.294 120.337 120.570 0.101 0.000 2.566 22 I HA 0.741 4.911 4.170 0.000 0.000 0.303 22 I C -0.180 175.990 176.117 0.089 0.000 0.983 22 I CA -0.541 60.763 61.300 0.008 0.000 1.235 22 I CB 1.501 39.484 38.000 -0.028 0.000 1.386 22 I HN 0.800 nan 8.210 nan 0.000 0.494 23 H N 1.483 120.556 119.070 0.004 0.000 3.086 23 H HA 0.496 5.052 4.556 0.000 0.000 0.353 23 H C -2.081 173.249 175.328 0.003 0.000 1.134 23 H CA -0.837 55.214 56.048 0.004 0.000 1.248 23 H CB 1.447 31.211 29.762 0.004 0.000 1.878 23 H HN 0.806 nan 8.280 nan 0.000 0.527 24 D N 0.000 120.466 120.400 0.110 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.045 54.000 0.075 0.000 0.000 24 D CB 0.000 40.822 40.800 0.037 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000