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_Y 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 0.000 174.908 174.900 0.013 0.000 0.946 1039 G CA 0.000 45.104 45.100 0.007 0.000 0.502 1040 A N -0.948 121.884 122.820 0.020 0.000 2.386 1040 A HA 1.006 5.326 4.320 0.000 0.000 0.308 1040 A C -0.101 177.472 177.584 -0.018 0.000 1.128 1040 A CA 0.333 52.392 52.037 0.037 0.000 0.789 1040 A CB 1.411 20.483 19.000 0.119 0.000 1.325 1040 A HN 2.235 nan 8.150 nan 0.000 0.437 1041 A N -0.473 122.338 122.820 -0.016 0.000 2.355 1041 A HA 0.969 5.289 4.320 0.000 0.000 0.324 1041 A C 0.214 177.728 177.584 -0.117 0.000 1.117 1041 A CA 0.001 51.992 52.037 -0.076 0.000 0.785 1041 A CB 1.242 20.222 19.000 -0.033 0.000 1.254 1041 A HN 2.721 nan 8.150 nan 0.000 0.453 1042 G N -0.698 107.973 108.800 -0.214 0.000 2.361 1042 G HA2 0.474 4.434 3.960 0.000 0.000 0.305 1042 G HA3 0.474 4.434 3.960 0.000 0.000 0.305 1042 G C 0.515 175.252 174.900 -0.272 0.000 1.367 1042 G CA 0.036 45.018 45.100 -0.197 0.000 0.951 1042 G HN 1.540 nan 8.290 nan 0.000 0.615 1043 G N -0.703 108.035 108.800 -0.103 0.000 2.509 1043 G HA2 0.014 3.974 3.960 0.000 0.000 0.218 1043 G HA3 0.014 3.974 3.960 0.000 0.000 0.218 1043 G C 1.317 176.160 174.900 -0.096 0.000 1.124 1043 G CA 1.854 46.911 45.100 -0.071 0.000 0.776 1043 G HN 1.153 nan 8.290 nan 0.000 0.547 1044 H N 0.334 119.370 119.070 -0.055 0.000 2.502 1044 H HA -0.038 4.518 4.556 -0.001 0.000 0.283 1044 H C 1.901 177.194 175.328 -0.059 0.000 1.015 1044 H CA 1.513 57.518 56.048 -0.071 0.000 1.298 1044 H CB -0.814 28.915 29.762 -0.056 0.000 1.411 1044 H HN 0.344 nan 8.280 nan 0.000 0.556 1045 T N -1.454 112.806 114.554 -0.490 0.000 3.169 1045 T HA 0.472 4.823 4.350 0.000 0.000 0.250 1045 T C 0.929 175.537 174.700 -0.154 0.000 1.111 1045 T CA 0.028 61.958 62.100 -0.283 0.000 1.010 1045 T CB -0.413 68.247 68.868 -0.346 0.000 0.984 1045 T HN 0.525 nan 8.240 nan 0.000 0.537 1046 A N 2.151 124.897 122.820 -0.123 0.000 2.492 1046 A HA 0.440 4.760 4.320 0.000 0.000 0.254 1046 A C 1.765 179.311 177.584 -0.063 0.000 1.091 1046 A CA 0.104 52.104 52.037 -0.061 0.000 0.768 1046 A CB 0.104 19.097 19.000 -0.013 0.000 1.028 1046 A HN 0.548 nan 8.150 nan 0.000 0.498 1047 T N 0.762 115.257 114.554 -0.097 0.000 2.857 1047 T HA -0.026 4.325 4.350 0.000 0.000 0.266 1047 T C 0.531 174.996 174.700 -0.391 0.000 1.048 1047 T CA 1.542 63.492 62.100 -0.251 0.000 1.139 1047 T CB -0.413 68.262 68.868 -0.322 0.000 0.874 1047 T HN 0.732 nan 8.240 nan 0.000 0.455 1048 H N 0.844 119.939 119.070 0.041 0.000 2.589 1048 H HA 0.560 5.117 4.556 0.003 0.000 0.335 1048 H C -0.680 174.709 175.328 0.102 0.000 1.019 1048 H CA -0.843 55.237 56.048 0.054 0.000 1.213 1048 H CB 0.978 30.755 29.762 0.026 0.000 1.472 1048 H HN 0.366 nan 8.280 nan 0.000 0.508 1049 H N 2.485 121.613 119.070 0.097 0.000 2.689 1049 H HA 0.713 5.268 4.556 -0.002 0.000 0.346 1049 H C -1.754 173.604 175.328 0.049 0.000 1.037 1049 H CA -0.935 55.146 56.048 0.055 0.000 1.234 1049 H CB 1.146 30.926 29.762 0.030 0.000 1.572 1049 H HN 0.791 nan 8.280 nan 0.000 0.524 1050 A N 4.073 126.655 122.820 -0.398 0.000 2.374 1050 A HA 0.480 4.800 4.320 0.000 0.000 0.305 1050 A C -1.027 176.350 177.584 -0.345 0.000 1.053 1050 A CA -0.602 51.214 52.037 -0.368 0.000 0.726 1050 A CB 1.912 20.828 19.000 -0.140 0.000 1.229 1050 A HN 0.561 nan 8.150 nan 0.000 0.431 1051 S N 0.548 116.068 115.700 -0.299 0.000 2.536 1051 S HA 0.865 5.335 4.470 0.000 0.000 0.298 1051 S C -0.492 174.067 174.600 -0.069 0.000 1.083 1051 S CA 0.192 58.313 58.200 -0.131 0.000 0.995 1051 S CB 1.416 64.574 63.200 -0.069 0.000 1.058 1051 S HN 2.105 nan 8.310 nan 0.000 0.488 1052 A N 2.223 125.025 122.820 -0.032 0.000 2.486 1052 A HA 0.859 5.179 4.320 0.000 0.000 0.300 1052 A C -0.470 177.110 177.584 -0.006 0.000 1.048 1052 A CA -0.469 51.556 52.037 -0.020 0.000 0.696 1052 A CB 1.309 20.296 19.000 -0.021 0.000 1.278 1052 A HN 1.264 nan 8.150 nan 0.000 0.405 1053 A N 2.589 125.406 122.820 -0.005 0.000 2.316 1053 A HA 0.781 5.101 4.320 0.000 0.000 0.284 1053 A C -2.004 175.580 177.584 -0.001 0.000 1.115 1053 A CA -1.314 50.723 52.037 0.000 0.000 0.812 1053 A CB -0.458 18.543 19.000 0.001 0.000 1.064 1053 A HN 0.710 nan 8.150 nan 0.000 0.489 1054 P HA 0.473 nan 4.420 nan 0.000 0.267 1054 P C -0.482 176.818 177.300 -0.000 0.000 1.205 1054 P CA 0.288 63.389 63.100 0.001 0.000 0.765 1054 P CB 0.987 32.689 31.700 0.002 0.000 0.828 1055 A N 2.616 125.435 122.820 -0.001 0.000 2.599 1055 A HA 0.540 4.860 4.320 0.000 0.000 0.290 1055 A C -0.604 176.979 177.584 -0.002 0.000 1.101 1055 A CA -0.987 51.049 52.037 -0.001 0.000 0.674 1055 A CB 1.223 20.222 19.000 -0.002 0.000 1.277 1055 A HN 0.541 nan 8.150 nan 0.000 0.419 1056 R N 0.826 121.325 120.500 -0.002 0.000 2.401 1056 R HA 0.423 4.763 4.340 0.000 0.000 0.299 1056 R C -2.111 174.187 176.300 -0.003 0.000 1.064 1056 R CA -0.915 55.184 56.100 -0.002 0.000 1.000 1056 R CB -0.048 30.251 30.300 -0.001 0.000 0.973 1056 R HN 0.533 nan 8.270 nan 0.000 0.438 1057 P HA 0.003 nan 4.420 nan 0.000 0.270 1057 P C -1.224 176.074 177.300 -0.004 0.000 1.223 1057 P CA -0.184 62.914 63.100 -0.004 0.000 0.785 1057 P CB 0.531 32.229 31.700 -0.003 0.000 0.923 1058 Q N 1.976 121.773 119.800 -0.004 0.000 2.281 1058 Q HA 0.269 4.609 4.340 0.000 0.000 0.267 1058 Q C -1.442 174.555 176.000 -0.004 0.000 1.053 1058 Q CA -0.889 54.911 55.803 -0.004 0.000 0.905 1058 Q CB -0.804 27.931 28.738 -0.005 0.000 1.195 1058 Q HN 0.387 nan 8.270 nan 0.000 0.398 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