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 3gcm_1_F 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 0.000 174.903 174.900 0.006 0.000 0.946 1039 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 1040 A N 1.020 123.843 122.820 0.004 0.000 2.355 1040 A HA 1.037 5.357 4.320 -0.000 0.000 0.324 1040 A C 0.355 177.936 177.584 -0.005 0.000 1.117 1040 A CA 0.013 52.070 52.037 0.033 0.000 0.785 1040 A CB 1.710 20.782 19.000 0.120 0.000 1.254 1040 A HN 2.179 nan 8.150 nan 0.000 0.453 1041 A N 0.259 123.092 122.820 0.023 0.000 2.299 1041 A HA 0.997 5.316 4.320 -0.000 0.000 0.332 1041 A C 0.544 178.146 177.584 0.030 0.000 1.131 1041 A CA 0.065 52.102 52.037 -0.000 0.000 0.844 1041 A CB 0.933 19.936 19.000 0.004 0.000 1.251 1041 A HN 2.854 nan 8.150 nan 0.000 0.486 1042 G N -1.272 107.528 108.800 0.001 0.000 2.384 1042 G HA2 0.396 4.356 3.960 -0.000 0.000 0.668 1042 G HA3 0.396 4.356 3.960 -0.000 0.000 0.668 1042 G C 0.606 175.491 174.900 -0.024 0.000 1.280 1042 G CA 0.078 45.196 45.100 0.030 0.000 0.992 1042 G HN 1.703 nan 8.290 nan 0.000 0.512 1043 G N -0.876 107.924 108.800 -0.001 0.000 2.551 1043 G HA2 0.133 4.093 3.960 -0.000 0.000 0.216 1043 G HA3 0.133 4.093 3.960 -0.000 0.000 0.216 1043 G C 1.329 176.179 174.900 -0.085 0.000 1.137 1043 G CA 1.604 46.666 45.100 -0.064 0.000 0.798 1043 G HN 1.395 nan 8.290 nan 0.000 0.536 1044 H N 0.182 119.204 119.070 -0.080 0.000 2.561 1044 H HA 0.051 4.607 4.556 -0.000 0.000 0.278 1044 H C 1.112 176.404 175.328 -0.061 0.000 1.014 1044 H CA 1.463 57.470 56.048 -0.068 0.000 1.211 1044 H CB -0.228 29.510 29.762 -0.041 0.000 1.365 1044 H HN 0.174 nan 8.280 nan 0.000 0.594 1045 T N 0.495 114.723 114.554 -0.542 0.000 3.022 1045 T HA 0.342 4.692 4.350 -0.000 0.000 0.250 1045 T C 1.024 175.577 174.700 -0.246 0.000 1.060 1045 T CA 0.297 62.106 62.100 -0.485 0.000 1.013 1045 T CB -0.109 68.505 68.868 -0.422 0.000 0.982 1045 T HN 0.593 nan 8.240 nan 0.000 0.508 1046 A N 2.363 125.068 122.820 -0.192 0.000 2.580 1046 A HA 0.180 4.500 4.320 -0.000 0.000 0.244 1046 A C 1.823 179.325 177.584 -0.136 0.000 1.045 1046 A CA 0.627 52.583 52.037 -0.136 0.000 0.761 1046 A CB -0.066 18.855 19.000 -0.132 0.000 0.962 1046 A HN 0.480 nan 8.150 nan 0.000 0.512 1047 T N 0.623 115.079 114.554 -0.163 0.000 2.985 1047 T HA 0.054 4.404 4.350 -0.000 0.000 0.266 1047 T C 0.575 174.977 174.700 -0.498 0.000 1.076 1047 T CA 1.569 63.482 62.100 -0.312 0.000 1.135 1047 T CB -0.341 68.316 68.868 -0.350 0.000 0.890 1047 T HN 0.779 nan 8.240 nan 0.000 0.480 1048 H N -0.468 118.613 119.070 0.018 0.000 2.851 1048 H HA 0.658 5.214 4.556 0.000 0.000 0.372 1048 H C -1.113 174.283 175.328 0.113 0.000 1.158 1048 H CA -0.942 55.138 56.048 0.053 0.000 1.159 1048 H CB 1.779 31.562 29.762 0.034 0.000 1.757 1048 H HN 0.345 nan 8.280 nan 0.000 0.546 1049 H N 1.080 120.226 119.070 0.126 0.000 2.947 1049 H HA 0.704 5.260 4.556 0.000 0.000 0.354 1049 H C -1.850 173.508 175.328 0.050 0.000 1.085 1049 H CA -0.902 55.184 56.048 0.063 0.000 1.253 1049 H CB 1.313 31.098 29.762 0.038 0.000 1.757 1049 H HN 0.786 nan 8.280 nan 0.000 0.523 1050 A N 2.961 125.832 122.820 0.084 0.000 2.549 1050 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 1050 A C -1.224 176.325 177.584 -0.059 0.000 1.061 1050 A CA -0.190 51.802 52.037 -0.074 0.000 0.690 1050 A CB 1.830 20.828 19.000 -0.003 0.000 1.287 1050 A HN 0.731 nan 8.150 nan 0.000 0.402 1051 S N -0.184 115.454 115.700 -0.104 0.000 2.570 1051 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 1051 S C -0.662 173.918 174.600 -0.034 0.000 1.149 1051 S CA -0.143 58.031 58.200 -0.044 0.000 0.837 1051 S CB 1.600 64.770 63.200 -0.050 0.000 1.124 1051 S HN 2.472 nan 8.310 nan 0.000 0.465 1052 A N 0.736 123.550 122.820 -0.009 0.000 2.520 1052 A HA 0.935 5.255 4.320 -0.000 0.000 0.298 1052 A C -0.069 177.515 177.584 -0.000 0.000 1.051 1052 A CA -0.475 51.557 52.037 -0.008 0.000 0.690 1052 A CB 1.087 20.083 19.000 -0.006 0.000 1.281 1052 A HN 1.926 nan 8.150 nan 0.000 0.402 1053 A N 1.822 124.641 122.820 -0.002 0.000 2.346 1053 A HA 0.687 5.007 4.320 -0.000 0.000 0.252 1053 A C -2.142 175.444 177.584 0.003 0.000 1.089 1053 A CA -1.015 51.023 52.037 0.002 0.000 0.797 1053 A CB -0.944 18.056 19.000 0.000 0.000 1.047 1053 A HN 0.634 nan 8.150 nan 0.000 0.494 1054 P HA 0.393 nan 4.420 nan 0.000 0.262 1054 P C -0.547 176.754 177.300 0.002 0.000 1.182 1054 P CA 0.733 63.835 63.100 0.004 0.000 0.761 1054 P CB 0.619 32.322 31.700 0.004 0.000 0.795 1055 A N 2.632 125.453 122.820 0.002 0.000 2.594 1055 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 1055 A C -0.764 176.821 177.584 0.001 0.000 1.071 1055 A CA -0.886 51.151 52.037 0.001 0.000 0.685 1055 A CB 1.409 20.409 19.000 -0.001 0.000 1.285 1055 A HN 0.547 nan 8.150 nan 0.000 0.405 1056 R N 2.380 122.880 120.500 0.000 0.000 2.265 1056 R HA 0.521 4.861 4.340 -0.000 0.000 0.314 1056 R C -2.005 174.295 176.300 -0.001 0.000 1.053 1056 R CA -0.932 55.168 56.100 0.000 0.000 0.931 1056 R CB 0.404 30.704 30.300 -0.000 0.000 1.024 1056 R HN 0.639 nan 8.270 nan 0.000 0.457 1057 P HA 0.075 nan 4.420 nan 0.000 0.273 1057 P C -1.039 176.260 177.300 -0.001 0.000 1.250 1057 P CA -0.448 62.651 63.100 -0.001 0.000 0.793 1057 P CB 0.614 32.313 31.700 -0.001 0.000 1.011 1058 Q N 0.985 120.783 119.800 -0.002 0.000 2.361 1058 Q HA 0.209 4.549 4.340 -0.000 0.000 0.276 1058 Q C -1.625 174.374 176.000 -0.002 0.000 1.022 1058 Q CA -0.435 55.367 55.803 -0.002 0.000 0.898 1058 Q CB -1.216 27.520 28.738 -0.002 0.000 1.246 1058 Q HN 0.377 nan 8.270 nan 0.000 0.410 1059 P HA 0.000 nan 4.420 nan 0.000 0.216 1059 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1059 P CB 0.000 31.699 31.700 -0.001 0.000 0.726