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_H 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 0.000 174.901 174.900 0.001 0.000 0.946 1039 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 1040 A N -0.218 122.598 122.820 -0.007 0.000 2.475 1040 A HA 0.954 5.274 4.320 0.000 0.000 0.301 1040 A C -0.307 177.264 177.584 -0.021 0.000 1.059 1040 A CA 0.364 52.409 52.037 0.013 0.000 0.710 1040 A CB 1.527 20.573 19.000 0.076 0.000 1.288 1040 A HN 1.807 nan 8.150 nan 0.000 0.408 1041 A N 0.223 123.047 122.820 0.007 0.000 2.306 1041 A HA 0.983 5.303 4.320 0.000 0.000 0.330 1041 A C 0.488 178.085 177.584 0.022 0.000 1.146 1041 A CA 0.128 52.160 52.037 -0.007 0.000 0.827 1041 A CB 0.956 19.959 19.000 0.004 0.000 1.178 1041 A HN 2.806 nan 8.150 nan 0.000 0.490 1042 G N -0.846 107.954 108.800 0.001 0.000 2.361 1042 G HA2 0.448 4.408 3.960 0.000 0.000 0.331 1042 G HA3 0.448 4.408 3.960 0.000 0.000 0.331 1042 G C 0.537 175.442 174.900 0.009 0.000 1.324 1042 G CA 0.016 45.145 45.100 0.048 0.000 0.984 1042 G HN 1.543 nan 8.290 nan 0.000 0.586 1043 G N -0.766 108.065 108.800 0.053 0.000 2.484 1043 G HA2 0.031 3.991 3.960 0.000 0.000 0.218 1043 G HA3 0.031 3.991 3.960 0.000 0.000 0.218 1043 G C 1.353 176.253 174.900 -0.001 0.000 1.130 1043 G CA 1.911 47.026 45.100 0.024 0.000 0.784 1043 G HN 1.266 nan 8.290 nan 0.000 0.543 1044 H N 0.720 119.759 119.070 -0.053 0.000 2.502 1044 H HA -0.026 4.530 4.556 0.000 0.000 0.283 1044 H C 1.547 176.839 175.328 -0.059 0.000 1.015 1044 H CA 1.559 57.563 56.048 -0.073 0.000 1.298 1044 H CB -0.667 29.059 29.762 -0.060 0.000 1.411 1044 H HN 0.294 nan 8.280 nan 0.000 0.556 1045 T N -1.162 113.002 114.554 -0.650 0.000 3.235 1045 T HA 0.540 4.890 4.350 0.000 0.000 0.251 1045 T C 0.809 175.381 174.700 -0.213 0.000 1.060 1045 T CA 0.013 61.824 62.100 -0.482 0.000 0.949 1045 T CB -0.313 68.265 68.868 -0.483 0.000 1.020 1045 T HN 0.541 nan 8.240 nan 0.000 0.564 1046 A N 1.241 123.976 122.820 -0.140 0.000 2.454 1046 A HA 0.436 4.756 4.320 0.000 0.000 0.260 1046 A C 1.626 179.171 177.584 -0.064 0.000 1.106 1046 A CA -0.103 51.900 52.037 -0.056 0.000 0.780 1046 A CB 0.284 19.287 19.000 0.005 0.000 1.044 1046 A HN 0.321 nan 8.150 nan 0.000 0.498 1047 T N 1.665 116.173 114.554 -0.076 0.000 2.995 1047 T HA -0.016 4.334 4.350 0.000 0.000 0.269 1047 T C 0.281 174.738 174.700 -0.404 0.000 1.091 1047 T CA 1.458 63.432 62.100 -0.210 0.000 1.128 1047 T CB -0.395 68.346 68.868 -0.212 0.000 0.891 1047 T HN 0.764 nan 8.240 nan 0.000 0.492 1048 H N 0.604 119.694 119.070 0.034 0.000 2.744 1048 H HA 0.443 4.999 4.556 0.000 0.000 0.339 1048 H C -0.826 174.564 175.328 0.104 0.000 1.004 1048 H CA -0.829 55.249 56.048 0.051 0.000 1.257 1048 H CB 0.919 30.696 29.762 0.025 0.000 1.552 1048 H HN 0.197 nan 8.280 nan 0.000 0.522 1049 H N 2.535 121.661 119.070 0.093 0.000 2.609 1049 H HA 0.757 5.313 4.556 0.000 0.000 0.344 1049 H C -1.656 173.703 175.328 0.051 0.000 1.040 1049 H CA -0.911 55.171 56.048 0.056 0.000 1.216 1049 H CB 1.132 30.911 29.762 0.029 0.000 1.529 1049 H HN 0.801 nan 8.280 nan 0.000 0.519 1050 A N 3.716 126.290 122.820 -0.411 0.000 2.459 1050 A HA 0.511 4.831 4.320 0.000 0.000 0.296 1050 A C -1.180 176.202 177.584 -0.338 0.000 1.039 1050 A CA -0.357 51.465 52.037 -0.358 0.000 0.698 1050 A CB 1.489 20.409 19.000 -0.133 0.000 1.261 1050 A HN 0.720 nan 8.150 nan 0.000 0.405 1051 S N 0.536 116.064 115.700 -0.286 0.000 2.546 1051 S HA 0.928 5.398 4.470 0.000 0.000 0.274 1051 S C -0.539 174.015 174.600 -0.076 0.000 1.121 1051 S CA -0.127 57.988 58.200 -0.141 0.000 0.887 1051 S CB 1.790 64.932 63.200 -0.096 0.000 1.094 1051 S HN 2.305 nan 8.310 nan 0.000 0.474 1052 A N 1.262 124.058 122.820 -0.040 0.000 2.475 1052 A HA 0.938 5.258 4.320 0.000 0.000 0.301 1052 A C -0.027 177.551 177.584 -0.011 0.000 1.059 1052 A CA -0.600 51.422 52.037 -0.025 0.000 0.710 1052 A CB 1.250 20.235 19.000 -0.024 0.000 1.288 1052 A HN 1.802 nan 8.150 nan 0.000 0.408 1053 A N 2.545 125.361 122.820 -0.007 0.000 2.371 1053 A HA 0.657 4.977 4.320 0.000 0.000 0.257 1053 A C -1.935 175.648 177.584 -0.002 0.000 1.089 1053 A CA -1.111 50.925 52.037 -0.001 0.000 0.794 1053 A CB -0.621 18.379 19.000 0.000 0.000 1.029 1053 A HN 0.673 nan 8.150 nan 0.000 0.488 1054 P HA 0.412 nan 4.420 nan 0.000 0.265 1054 P C -0.462 176.838 177.300 -0.000 0.000 1.222 1054 P CA 0.456 63.556 63.100 0.000 0.000 0.767 1054 P CB 0.659 32.360 31.700 0.002 0.000 0.801 1055 A N 3.243 126.062 122.820 -0.002 0.000 2.593 1055 A HA 0.580 4.900 4.320 0.000 0.000 0.290 1055 A C -0.428 177.155 177.584 -0.002 0.000 1.126 1055 A CA -1.047 50.989 52.037 -0.002 0.000 0.695 1055 A CB 1.329 20.327 19.000 -0.003 0.000 1.290 1055 A HN 0.520 nan 8.150 nan 0.000 0.414 1056 R N 1.307 121.806 120.500 -0.002 0.000 2.449 1056 R HA 0.357 4.697 4.340 0.000 0.000 0.296 1056 R C -1.911 174.387 176.300 -0.003 0.000 1.047 1056 R CA -0.827 55.272 56.100 -0.002 0.000 1.018 1056 R CB 0.087 30.386 30.300 -0.002 0.000 0.962 1056 R HN 0.607 nan 8.270 nan 0.000 0.428 1057 P HA -0.013 nan 4.420 nan 0.000 0.271 1057 P C -1.250 176.048 177.300 -0.004 0.000 1.218 1057 P CA -0.182 62.916 63.100 -0.004 0.000 0.780 1057 P CB 0.664 32.362 31.700 -0.004 0.000 0.901 1058 Q N 2.905 122.702 119.800 -0.004 0.000 2.286 1058 Q HA 0.316 4.656 4.340 0.000 0.000 0.265 1058 Q C -1.619 174.379 176.000 -0.004 0.000 1.080 1058 Q CA -1.394 54.406 55.803 -0.004 0.000 0.906 1058 Q CB -0.479 28.256 28.738 -0.004 0.000 1.227 1058 Q HN 0.353 nan 8.270 nan 0.000 0.409 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 31.699 31.700 -0.002 0.000 0.726