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 1xh4_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 0.000 174.750 174.700 0.083 0.000 1.109 5 T CA 0.000 62.148 62.100 0.080 0.000 1.349 5 T CB 0.000 68.944 68.868 0.127 0.000 0.612 6 T N 0.402 115.011 114.554 0.092 0.000 2.746 6 T HA -0.077 4.273 4.350 0.000 0.000 0.267 6 T C 1.430 176.215 174.700 0.142 0.000 1.039 6 T CA 2.065 64.220 62.100 0.092 0.000 1.142 6 T CB -0.688 68.222 68.868 0.068 0.000 0.866 6 T HN 0.652 nan 8.240 nan 0.000 0.444 7 Y N 2.345 122.682 120.300 0.062 0.000 2.097 7 Y HA -0.110 4.440 4.550 -0.000 0.000 0.282 7 Y C 2.531 178.509 175.900 0.129 0.000 1.152 7 Y CA 1.105 59.266 58.100 0.102 0.000 1.136 7 Y CB -0.854 37.647 38.460 0.069 0.000 0.975 7 Y HN 0.165 nan 8.280 nan 0.000 0.498 8 A N 0.121 122.903 122.820 -0.062 0.000 1.972 8 A HA -0.181 4.139 4.320 0.000 0.000 0.219 8 A C 1.904 179.409 177.584 -0.132 0.000 1.169 8 A CA 1.921 53.850 52.037 -0.180 0.000 0.635 8 A CB -0.795 18.194 19.000 -0.018 0.000 0.810 8 A HN 0.594 nan 8.150 nan 0.000 0.446 9 D N -1.126 119.255 120.400 -0.032 0.000 2.117 9 D HA -0.110 4.530 4.640 0.000 0.000 0.198 9 D C 1.587 177.895 176.300 0.013 0.000 0.982 9 D CA 1.072 55.070 54.000 -0.003 0.000 0.828 9 D CB -0.425 40.397 40.800 0.035 0.000 0.967 9 D HN 0.441 nan 8.370 nan 0.000 0.464 10 F N 1.735 121.612 119.950 -0.121 0.000 2.075 10 F HA -0.176 4.351 4.527 0.001 0.000 0.297 10 F C 2.081 177.783 175.800 -0.164 0.000 1.113 10 F CA 0.986 58.917 58.000 -0.115 0.000 1.218 10 F CB -0.251 38.698 39.000 -0.085 0.000 0.984 10 F HN -0.158 nan 8.300 nan 0.000 0.472 11 I N 0.704 121.057 120.570 -0.362 0.000 2.361 11 I HA -0.215 3.955 4.170 0.000 0.000 0.251 11 I C 2.546 178.472 176.117 -0.318 0.000 1.133 11 I CA 1.408 62.441 61.300 -0.446 0.000 1.413 11 I CB -2.210 35.493 38.000 -0.495 0.000 1.073 11 I HN 0.257 nan 8.210 nan 0.000 0.424 12 A N 0.367 123.047 122.820 -0.233 0.000 2.169 12 A HA 0.003 4.323 4.320 0.000 0.000 0.212 12 A C 1.535 179.030 177.584 -0.150 0.000 1.153 12 A CA 0.579 52.521 52.037 -0.158 0.000 0.756 12 A CB -0.419 18.518 19.000 -0.105 0.000 0.813 12 A HN 0.501 nan 8.150 nan 0.000 0.471 13 S N -1.052 114.532 115.700 -0.193 0.000 2.614 13 S HA 0.420 4.890 4.470 0.000 0.000 0.265 13 S C 1.085 175.578 174.600 -0.179 0.000 1.303 13 S CA 0.070 58.177 58.200 -0.154 0.000 1.000 13 S CB 1.219 64.347 63.200 -0.121 0.000 0.935 13 S HN 0.556 nan 8.310 nan 0.000 0.551 14 G N 0.275 109.006 108.800 -0.115 0.000 3.155 14 G HA2 0.107 4.067 3.960 0.000 0.000 0.213 14 G HA3 0.107 4.067 3.960 0.000 0.000 0.213 14 G C 0.802 175.641 174.900 -0.102 0.000 1.196 14 G CA -0.402 44.638 45.100 -0.101 0.000 0.846 14 G HN 0.633 nan 8.290 nan 0.000 0.516 15 R N 0.083 120.494 120.500 -0.148 0.000 2.629 15 R HA 0.079 4.419 4.340 0.000 0.000 0.386 15 R C 1.565 177.784 176.300 -0.135 0.000 1.071 15 R CA 0.623 56.676 56.100 -0.078 0.000 1.104 15 R CB 0.359 30.680 30.300 0.036 0.000 1.370 15 R HN 0.382 nan 8.270 nan 0.000 0.574 16 T N -3.561 110.804 114.554 -0.314 0.000 3.044 16 T HA 0.145 4.495 4.350 0.000 0.000 0.250 16 T C 1.064 175.707 174.700 -0.095 0.000 1.081 16 T CA 0.086 61.977 62.100 -0.349 0.000 1.040 16 T CB 0.628 69.149 68.868 -0.579 0.000 0.962 16 T HN 0.125 nan 8.240 nan 0.000 0.506 17 G N 0.895 109.652 108.800 -0.070 0.000 2.588 17 G HA2 0.499 4.459 3.960 0.000 0.000 0.281 17 G HA3 0.499 4.459 3.960 0.000 0.000 0.281 17 G C -0.446 174.461 174.900 0.011 0.000 1.236 17 G CA -1.175 43.911 45.100 -0.022 0.000 0.969 17 G HN 0.394 nan 8.290 nan 0.000 0.504 18 R N -0.218 120.292 120.500 0.015 0.000 2.585 18 R HA 0.078 4.418 4.340 0.000 0.000 0.275 18 R C 0.053 176.367 176.300 0.023 0.000 1.018 18 R CA 0.534 56.649 56.100 0.025 0.000 1.072 18 R CB 0.403 30.715 30.300 0.019 0.000 0.953 18 R HN 0.390 nan 8.270 nan 0.000 0.419 19 R N 2.258 122.777 120.500 0.032 0.000 2.346 19 R HA 0.219 4.560 4.340 0.000 0.000 0.311 19 R C -0.337 175.979 176.300 0.026 0.000 0.983 19 R CA -0.752 55.366 56.100 0.030 0.000 0.880 19 R CB 0.954 31.279 30.300 0.041 0.000 1.100 19 R HN 0.505 nan 8.270 nan 0.000 0.453 20 N N 1.173 119.886 118.700 0.021 0.000 2.524 20 N HA 0.221 4.961 4.740 0.000 0.000 0.283 20 N C -0.376 175.148 175.510 0.023 0.000 1.142 20 N CA -0.282 52.783 53.050 0.025 0.000 0.984 20 N CB 1.515 40.014 38.487 0.021 0.000 1.155 20 N HN 0.615 nan 8.380 nan 0.000 0.467 21 A N 1.618 124.462 122.820 0.040 0.000 2.386 21 A HA 0.384 4.704 4.320 0.000 0.000 0.248 21 A C 0.785 178.374 177.584 0.008 0.000 1.082 21 A CA -0.537 51.526 52.037 0.043 0.000 0.789 21 A CB -0.104 18.943 19.000 0.078 0.000 1.025 21 A HN 0.753 nan 8.150 nan 0.000 0.490 22 I N -0.104 120.444 120.570 -0.037 0.000 2.934 22 I HA 0.756 4.926 4.170 0.000 0.000 0.315 22 I C 0.157 176.212 176.117 -0.104 0.000 0.997 22 I CA -0.658 60.542 61.300 -0.166 0.000 1.184 22 I CB 1.249 39.178 38.000 -0.120 0.000 1.400 22 I HN 0.918 nan 8.210 nan 0.000 0.549 23 H N -0.269 118.804 119.070 0.004 0.000 2.887 23 H HA 0.256 4.812 4.556 -0.000 0.000 0.290 23 H C -1.569 173.761 175.328 0.003 0.000 1.429 23 H CA -0.870 55.181 56.048 0.004 0.000 1.137 23 H CB 0.175 29.939 29.762 0.003 0.000 1.824 23 H HN 0.755 nan 8.280 nan 0.000 0.520 24 D N 0.000 120.530 120.400 0.217 0.000 0.000 24 D HA 0.000 4.640 4.640 0.000 0.000 0.000 24 D CA 0.000 54.085 54.000 0.142 0.000 0.000 24 D CB 0.000 40.847 40.800 0.079 0.000 0.000 24 D HN 0.000 nan 8.370 nan 0.000 0.000