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_L 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 0.002 0.000 0.946 1039 G CA 0.000 45.102 45.100 0.003 0.000 0.502 1040 A N 0.624 123.433 122.820 -0.017 0.000 2.303 1040 A HA 1.081 5.401 4.320 -0.000 0.000 0.317 1040 A C 0.383 177.947 177.584 -0.034 0.000 1.149 1040 A CA 0.141 52.148 52.037 -0.050 0.000 0.822 1040 A CB 1.546 20.499 19.000 -0.079 0.000 1.131 1040 A HN 2.493 nan 8.150 nan 0.000 0.493 1041 A N 0.609 123.399 122.820 -0.050 0.000 2.604 1041 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 1041 A C 0.346 177.937 177.584 0.011 0.000 1.067 1041 A CA 0.332 52.374 52.037 0.008 0.000 0.683 1041 A CB 0.450 19.491 19.000 0.069 0.000 1.281 1041 A HN 2.890 nan 8.150 nan 0.000 0.407 1042 G N 0.101 108.924 108.800 0.038 0.000 2.697 1042 G HA2 0.236 4.196 3.960 -0.000 0.000 0.240 1042 G HA3 0.236 4.196 3.960 -0.000 0.000 0.240 1042 G C 1.028 175.948 174.900 0.033 0.000 1.346 1042 G CA 0.476 45.621 45.100 0.075 0.000 0.887 1042 G HN 2.246 nan 8.290 nan 0.000 0.569 1043 G N -0.738 108.110 108.800 0.081 0.000 2.880 1043 G HA2 0.218 4.178 3.960 -0.000 0.000 0.209 1043 G HA3 0.218 4.178 3.960 -0.000 0.000 0.209 1043 G C 1.221 176.158 174.900 0.062 0.000 1.157 1043 G CA 1.511 46.649 45.100 0.064 0.000 0.779 1043 G HN 1.314 nan 8.290 nan 0.000 0.539 1044 H N 0.379 119.449 119.070 -0.000 0.000 2.535 1044 H HA -0.019 4.537 4.556 -0.000 0.000 0.273 1044 H C 1.304 176.615 175.328 -0.028 0.000 0.983 1044 H CA 1.481 57.514 56.048 -0.025 0.000 1.238 1044 H CB -0.407 29.339 29.762 -0.027 0.000 1.412 1044 H HN 0.247 nan 8.280 nan 0.000 0.562 1045 T N -1.462 112.759 114.554 -0.556 0.000 3.223 1045 T HA 0.593 4.943 4.350 -0.000 0.000 0.259 1045 T C 0.732 175.320 174.700 -0.186 0.000 1.015 1045 T CA -0.077 61.783 62.100 -0.402 0.000 0.908 1045 T CB -0.185 68.411 68.868 -0.454 0.000 1.054 1045 T HN 0.520 nan 8.240 nan 0.000 0.567 1046 A N 1.048 123.801 122.820 -0.111 0.000 2.477 1046 A HA 0.460 4.780 4.320 -0.000 0.000 0.246 1046 A C 1.648 179.191 177.584 -0.068 0.000 1.078 1046 A CA -0.008 52.002 52.037 -0.045 0.000 0.770 1046 A CB 0.362 19.381 19.000 0.032 0.000 1.011 1046 A HN 0.327 nan 8.150 nan 0.000 0.494 1047 T N 1.199 115.690 114.554 -0.105 0.000 2.951 1047 T HA -0.003 4.347 4.350 -0.000 0.000 0.268 1047 T C 0.301 174.725 174.700 -0.460 0.000 1.073 1047 T CA 1.483 63.423 62.100 -0.268 0.000 1.134 1047 T CB -0.368 68.319 68.868 -0.303 0.000 0.884 1047 T HN 0.760 nan 8.240 nan 0.000 0.479 1048 H N 0.649 119.740 119.070 0.034 0.000 2.744 1048 H HA 0.429 4.985 4.556 -0.000 0.000 0.339 1048 H C -0.795 174.584 175.328 0.086 0.000 1.004 1048 H CA -0.871 55.205 56.048 0.048 0.000 1.257 1048 H CB 0.929 30.703 29.762 0.021 0.000 1.552 1048 H HN 0.181 nan 8.280 nan 0.000 0.522 1049 H N 2.587 121.716 119.070 0.099 0.000 2.495 1049 H HA 0.788 5.344 4.556 0.000 0.000 0.348 1049 H C -1.516 173.844 175.328 0.052 0.000 1.113 1049 H CA -0.847 55.236 56.048 0.058 0.000 1.195 1049 H CB 1.283 31.064 29.762 0.033 0.000 1.521 1049 H HN 0.805 nan 8.280 nan 0.000 0.509 1050 A N 3.652 126.122 122.820 -0.584 0.000 2.520 1050 A HA 0.496 4.816 4.320 -0.000 0.000 0.298 1050 A C -1.244 176.062 177.584 -0.464 0.000 1.051 1050 A CA -0.542 51.236 52.037 -0.432 0.000 0.690 1050 A CB 2.015 20.913 19.000 -0.170 0.000 1.281 1050 A HN 0.577 nan 8.150 nan 0.000 0.402 1051 S N -0.104 115.423 115.700 -0.288 0.000 2.549 1051 S HA 0.852 5.322 4.470 -0.000 0.000 0.280 1051 S C -0.812 173.748 174.600 -0.068 0.000 1.109 1051 S CA 0.229 58.342 58.200 -0.146 0.000 0.905 1051 S CB 1.575 64.731 63.200 -0.072 0.000 1.081 1051 S HN 2.233 nan 8.310 nan 0.000 0.477 1052 A N 2.198 124.994 122.820 -0.040 0.000 2.449 1052 A HA 0.892 5.212 4.320 -0.000 0.000 0.302 1052 A C -0.371 177.207 177.584 -0.010 0.000 1.048 1052 A CA -0.422 51.601 52.037 -0.023 0.000 0.708 1052 A CB 1.399 20.384 19.000 -0.025 0.000 1.274 1052 A HN 1.313 nan 8.150 nan 0.000 0.410 1053 A N 2.629 125.446 122.820 -0.005 0.000 2.304 1053 A HA 0.777 5.097 4.320 -0.000 0.000 0.301 1053 A C -2.126 175.457 177.584 -0.001 0.000 1.132 1053 A CA -1.405 50.632 52.037 -0.000 0.000 0.819 1053 A CB -0.353 18.648 19.000 0.002 0.000 1.094 1053 A HN 0.683 nan 8.150 nan 0.000 0.492 1054 P HA 0.455 nan 4.420 nan 0.000 0.269 1054 P C -0.539 176.761 177.300 -0.001 0.000 1.252 1054 P CA 0.380 63.479 63.100 -0.000 0.000 0.780 1054 P CB 0.703 32.404 31.700 0.001 0.000 0.829 1055 A N 3.726 126.545 122.820 -0.002 0.000 2.594 1055 A HA 0.585 4.905 4.320 -0.000 0.000 0.291 1055 A C -0.369 177.214 177.584 -0.002 0.000 1.105 1055 A CA -1.030 51.006 52.037 -0.002 0.000 0.694 1055 A CB 1.427 20.426 19.000 -0.002 0.000 1.291 1055 A HN 0.434 nan 8.150 nan 0.000 0.410 1056 R N 1.115 121.614 120.500 -0.002 0.000 2.543 1056 R HA 0.409 4.749 4.340 -0.000 0.000 0.277 1056 R C -1.985 174.314 176.300 -0.003 0.000 1.074 1056 R CA -0.978 55.121 56.100 -0.002 0.000 1.076 1056 R CB -0.000 30.299 30.300 -0.001 0.000 0.993 1056 R HN 0.595 nan 8.270 nan 0.000 0.459 1057 P HA -0.008 nan 4.420 nan 0.000 0.274 1057 P C -1.115 176.183 177.300 -0.003 0.000 1.231 1057 P CA -0.445 62.653 63.100 -0.004 0.000 0.790 1057 P CB 0.719 32.417 31.700 -0.004 0.000 0.951 1058 Q N 2.052 121.850 119.800 -0.004 0.000 2.294 1058 Q HA 0.357 4.697 4.340 -0.000 0.000 0.257 1058 Q C -2.113 173.885 176.000 -0.004 0.000 0.955 1058 Q CA -1.512 54.289 55.803 -0.004 0.000 0.936 1058 Q CB -0.541 28.194 28.738 -0.004 0.000 1.188 1058 Q HN 0.318 nan 8.270 nan 0.000 0.420 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