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 3h1c_1_N DATA FIRST_RESID 1039 DATA SEQUENCE GAAGGHTATH HASAAPARPQ P 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 1039 G HA2 0.000 nan 3.960 nan 0.000 0.244 1039 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1039 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1039 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 1040 A N -0.015 122.783 122.820 -0.037 0.000 2.311 1040 A HA 0.946 5.266 4.320 0.000 0.000 0.334 1040 A C 0.082 177.632 177.584 -0.057 0.000 1.139 1040 A CA 0.487 52.509 52.037 -0.025 0.000 0.830 1040 A CB 1.348 20.355 19.000 0.011 0.000 1.234 1040 A HN 1.915 nan 8.150 nan 0.000 0.483 1041 A N -0.209 122.598 122.820 -0.022 0.000 2.306 1041 A HA 0.933 5.253 4.320 0.000 0.000 0.330 1041 A C 0.409 177.991 177.584 -0.004 0.000 1.146 1041 A CA 0.112 52.133 52.037 -0.027 0.000 0.827 1041 A CB 0.851 19.848 19.000 -0.005 0.000 1.178 1041 A HN 2.747 nan 8.150 nan 0.000 0.490 1042 G N -0.768 108.020 108.800 -0.020 0.000 2.351 1042 G HA2 0.449 4.409 3.960 0.000 0.000 0.353 1042 G HA3 0.449 4.409 3.960 0.000 0.000 0.353 1042 G C 0.539 175.438 174.900 -0.000 0.000 1.358 1042 G CA -0.001 45.125 45.100 0.043 0.000 0.995 1042 G HN 1.555 nan 8.290 nan 0.000 0.611 1043 G N -0.689 108.152 108.800 0.068 0.000 2.471 1043 G HA2 0.024 3.984 3.960 0.000 0.000 0.219 1043 G HA3 0.024 3.984 3.960 0.000 0.000 0.219 1043 G C 1.335 176.248 174.900 0.023 0.000 1.125 1043 G CA 1.911 47.035 45.100 0.040 0.000 0.775 1043 G HN 1.292 nan 8.290 nan 0.000 0.548 1044 H N 0.564 119.608 119.070 -0.044 0.000 2.535 1044 H HA -0.009 4.547 4.556 0.000 0.000 0.273 1044 H C 1.276 176.568 175.328 -0.059 0.000 0.983 1044 H CA 1.402 57.410 56.048 -0.066 0.000 1.238 1044 H CB -0.749 28.978 29.762 -0.057 0.000 1.412 1044 H HN 0.269 nan 8.280 nan 0.000 0.562 1045 T N -0.902 113.293 114.554 -0.599 0.000 3.332 1045 T HA 0.616 4.966 4.350 0.000 0.000 0.246 1045 T C 0.609 175.184 174.700 -0.209 0.000 0.943 1045 T CA -0.117 61.715 62.100 -0.448 0.000 0.922 1045 T CB -0.506 68.084 68.868 -0.465 0.000 1.086 1045 T HN 0.530 nan 8.240 nan 0.000 0.590 1046 A N 0.725 123.460 122.820 -0.141 0.000 2.363 1046 A HA 0.530 4.850 4.320 0.000 0.000 0.270 1046 A C 1.601 179.127 177.584 -0.096 0.000 1.121 1046 A CA -0.280 51.713 52.037 -0.073 0.000 0.800 1046 A CB 0.654 19.651 19.000 -0.005 0.000 1.052 1046 A HN 0.367 nan 8.150 nan 0.000 0.493 1047 T N 1.065 115.543 114.554 -0.125 0.000 2.904 1047 T HA 0.011 4.361 4.350 0.000 0.000 0.267 1047 T C 0.382 174.780 174.700 -0.505 0.000 1.059 1047 T CA 1.580 63.500 62.100 -0.301 0.000 1.137 1047 T CB -0.338 68.334 68.868 -0.327 0.000 0.879 1047 T HN 0.780 nan 8.240 nan 0.000 0.467 1048 H N 0.017 119.109 119.070 0.036 0.000 2.679 1048 H HA 0.519 5.075 4.556 0.000 0.000 0.360 1048 H C -0.878 174.516 175.328 0.110 0.000 1.105 1048 H CA -0.896 55.185 56.048 0.056 0.000 1.196 1048 H CB 1.244 31.024 29.762 0.029 0.000 1.636 1048 H HN 0.189 nan 8.280 nan 0.000 0.531 1049 H N 1.721 120.858 119.070 0.112 0.000 2.600 1049 H HA 0.766 5.322 4.556 0.000 0.000 0.357 1049 H C -1.667 173.693 175.328 0.053 0.000 1.106 1049 H CA -0.916 55.169 56.048 0.062 0.000 1.193 1049 H CB 1.394 31.178 29.762 0.037 0.000 1.594 1049 H HN 0.813 nan 8.280 nan 0.000 0.526 1050 A N 3.324 125.843 122.820 -0.500 0.000 2.488 1050 A HA 0.533 4.853 4.320 0.000 0.000 0.298 1050 A C -1.189 176.136 177.584 -0.431 0.000 1.044 1050 A CA -0.306 51.492 52.037 -0.399 0.000 0.693 1050 A CB 1.566 20.472 19.000 -0.156 0.000 1.272 1050 A HN 0.729 nan 8.150 nan 0.000 0.402 1051 S N 0.277 115.792 115.700 -0.309 0.000 2.564 1051 S HA 0.939 5.409 4.470 0.000 0.000 0.274 1051 S C -0.590 173.962 174.600 -0.079 0.000 1.124 1051 S CA -0.149 57.954 58.200 -0.162 0.000 0.869 1051 S CB 1.782 64.914 63.200 -0.113 0.000 1.105 1051 S HN 2.374 nan 8.310 nan 0.000 0.472 1052 A N 0.910 123.705 122.820 -0.042 0.000 2.486 1052 A HA 0.930 5.250 4.320 0.000 0.000 0.300 1052 A C -0.148 177.430 177.584 -0.010 0.000 1.048 1052 A CA -0.535 51.488 52.037 -0.024 0.000 0.696 1052 A CB 1.234 20.219 19.000 -0.025 0.000 1.278 1052 A HN 1.813 nan 8.150 nan 0.000 0.405 1053 A N 2.455 125.272 122.820 -0.005 0.000 2.322 1053 A HA 0.736 5.056 4.320 0.000 0.000 0.269 1053 A C -2.042 175.541 177.584 -0.001 0.000 1.094 1053 A CA -1.309 50.728 52.037 0.000 0.000 0.807 1053 A CB -0.513 18.488 19.000 0.002 0.000 1.047 1053 A HN 0.677 nan 8.150 nan 0.000 0.487 1054 P HA 0.401 nan 4.420 nan 0.000 0.264 1054 P C -0.474 176.826 177.300 -0.000 0.000 1.229 1054 P CA 0.519 63.620 63.100 0.001 0.000 0.780 1054 P CB 0.459 32.160 31.700 0.002 0.000 0.808 1055 A N 3.401 126.220 122.820 -0.002 0.000 2.593 1055 A HA 0.599 4.919 4.320 0.000 0.000 0.290 1055 A C -0.445 177.138 177.584 -0.002 0.000 1.126 1055 A CA -1.052 50.984 52.037 -0.002 0.000 0.695 1055 A CB 1.318 20.316 19.000 -0.002 0.000 1.290 1055 A HN 0.465 nan 8.150 nan 0.000 0.414 1056 R N 1.183 121.682 120.500 -0.002 0.000 2.401 1056 R HA 0.381 4.721 4.340 0.000 0.000 0.299 1056 R C -1.895 174.403 176.300 -0.003 0.000 1.064 1056 R CA -0.919 55.180 56.100 -0.002 0.000 1.000 1056 R CB 0.110 30.409 30.300 -0.002 0.000 0.973 1056 R HN 0.628 nan 8.270 nan 0.000 0.438 1057 P HA -0.011 nan 4.420 nan 0.000 0.272 1057 P C -1.267 176.031 177.300 -0.004 0.000 1.223 1057 P CA -0.279 62.818 63.100 -0.004 0.000 0.784 1057 P CB 0.621 32.319 31.700 -0.004 0.000 0.923 1058 Q N 2.255 122.052 119.800 -0.005 0.000 2.262 1058 Q HA 0.319 4.659 4.340 0.000 0.000 0.272 1058 Q C -1.761 174.237 176.000 -0.004 0.000 1.076 1058 Q CA -1.254 54.546 55.803 -0.004 0.000 0.905 1058 Q CB -0.565 28.170 28.738 -0.005 0.000 1.182 1058 Q HN 0.332 nan 8.270 nan 0.000 0.390 1059 P HA 0.000 nan 4.420 nan 0.000 0.216 1059 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1059 P CB 0.000 31.698 31.700 -0.002 0.000 0.726