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 1fd3_1_D DATA FIRST_RESID 1 DATA SEQUENCE GIGDPVTcLK SGAIcHPVFc PRRYKQIGTc GLPGTKccKK 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.105 45.100 0.007 0.000 0.502 2 I N 2.237 122.814 120.570 0.011 0.000 2.441 2 I HA 0.512 4.683 4.170 0.001 0.000 0.287 2 I C 1.122 177.244 176.117 0.009 0.000 1.049 2 I CA 0.420 61.726 61.300 0.011 0.000 1.381 2 I CB 1.671 39.681 38.000 0.016 0.000 1.409 2 I HN 0.155 nan 8.210 nan 0.000 0.523 3 G N 4.362 113.166 108.800 0.006 0.000 4.424 3 G HA2 0.306 4.267 3.960 0.001 0.000 0.287 3 G HA3 0.306 4.267 3.960 0.001 0.000 0.287 3 G C -0.735 174.165 174.900 0.000 0.000 1.023 3 G CA -0.166 44.935 45.100 0.002 0.000 0.790 3 G HN 0.761 nan 8.290 nan 0.000 0.468 4 D N -2.031 118.370 120.400 0.002 0.000 2.655 4 D HA 0.464 5.105 4.640 0.001 0.000 0.229 4 D C -2.114 174.186 176.300 0.001 0.000 1.229 4 D CA -1.422 52.577 54.000 -0.001 0.000 0.807 4 D CB 2.464 43.264 40.800 -0.001 0.000 1.514 4 D HN -0.134 nan 8.370 nan 0.000 0.444 5 P HA -0.061 nan 4.420 nan 0.000 0.222 5 P C 1.324 178.624 177.300 0.000 0.000 1.153 5 P CA 0.302 63.400 63.100 -0.003 0.000 0.798 5 P CB 0.268 31.962 31.700 -0.010 0.000 0.796 6 V N 0.531 120.445 119.914 0.000 0.000 2.307 6 V HA -0.184 3.937 4.120 0.001 0.000 0.245 6 V C 2.561 178.659 176.094 0.006 0.000 1.045 6 V CA 2.575 64.876 62.300 0.002 0.000 1.024 6 V CB -1.943 29.881 31.823 0.000 0.000 0.651 6 V HN 0.151 nan 8.190 nan 0.000 0.449 7 T N -1.060 113.498 114.554 0.006 0.000 2.720 7 T HA -0.282 4.069 4.350 0.001 0.000 0.268 7 T C 1.975 176.683 174.700 0.014 0.000 1.037 7 T CA 1.779 63.884 62.100 0.009 0.000 1.144 7 T CB -0.676 68.196 68.868 0.008 0.000 0.864 7 T HN 0.602 nan 8.240 nan 0.000 0.444 8 c N 1.093 119.703 118.600 0.016 0.000 2.393 8 c HA -0.055 4.516 4.570 0.001 0.000 0.276 8 c C 2.631 176.738 174.090 0.029 0.000 1.215 8 c CA 0.706 57.050 56.329 0.025 0.000 1.743 8 c CB -1.478 41.048 42.510 0.026 0.000 2.044 8 c HN 0.557 nan 8.230 nan 0.000 0.464 9 L N 0.433 121.669 121.223 0.021 0.000 2.056 9 L HA -0.129 4.212 4.340 0.001 0.000 0.207 9 L C 2.810 179.692 176.870 0.020 0.000 1.078 9 L CA 1.723 56.576 54.840 0.021 0.000 0.749 9 L CB -0.645 41.421 42.059 0.012 0.000 0.901 9 L HN 0.380 nan 8.230 nan 0.000 0.433 10 K N -0.548 119.861 120.400 0.015 0.000 2.209 10 K HA -0.111 4.210 4.320 0.001 0.000 0.204 10 K C 2.060 178.669 176.600 0.015 0.000 1.048 10 K CA 1.263 57.558 56.287 0.013 0.000 0.940 10 K CB -0.131 32.375 32.500 0.010 0.000 0.729 10 K HN 0.134 nan 8.250 nan 0.000 0.451 11 S N -0.497 115.214 115.700 0.019 0.000 2.561 11 S HA 0.037 4.508 4.470 0.001 0.000 0.225 11 S C 1.116 175.730 174.600 0.023 0.000 0.977 11 S CA 0.768 58.979 58.200 0.020 0.000 0.926 11 S CB 0.330 63.543 63.200 0.022 0.000 0.769 11 S HN 0.626 nan 8.310 nan 0.000 0.533 12 G N 0.766 109.583 108.800 0.029 0.000 2.141 12 G HA2 -0.145 3.816 3.960 0.001 0.000 0.242 12 G HA3 -0.145 3.816 3.960 0.001 0.000 0.242 12 G C 0.114 175.048 174.900 0.056 0.000 0.982 12 G CA 0.056 45.177 45.100 0.034 0.000 0.662 12 G HN 0.790 nan 8.290 nan 0.000 0.527 13 A N -0.419 122.441 122.820 0.067 0.000 2.247 13 A HA 0.967 5.287 4.320 0.001 0.000 0.313 13 A C 0.340 177.994 177.584 0.115 0.000 1.109 13 A CA -0.193 51.909 52.037 0.109 0.000 0.890 13 A CB 0.722 19.779 19.000 0.095 0.000 1.239 13 A HN 1.677 nan 8.150 nan 0.000 0.506 14 I N -3.136 117.529 120.570 0.158 0.000 2.730 14 I HA 0.574 4.745 4.170 0.001 0.000 0.298 14 I C -1.047 175.126 176.117 0.094 0.000 1.089 14 I CA -0.795 60.568 61.300 0.106 0.000 1.041 14 I CB 1.659 39.729 38.000 0.117 0.000 1.235 14 I HN 0.415 nan 8.210 nan 0.000 0.423 15 c N 4.386 122.984 118.600 -0.003 0.000 2.415 15 c HA 0.508 5.079 4.570 0.001 0.000 0.369 15 c C 0.024 174.037 174.090 -0.130 0.000 1.279 15 c CA 0.116 56.432 56.329 -0.020 0.000 1.886 15 c CB -0.958 41.528 42.510 -0.041 0.000 2.468 15 c HN 0.671 nan 8.230 nan 0.000 0.553 16 H N 3.413 122.457 119.070 -0.042 0.000 2.637 16 H HA 0.236 4.793 4.556 0.001 0.000 0.363 16 H C -1.759 173.535 175.328 -0.056 0.000 1.131 16 H CA -1.107 54.910 56.048 -0.052 0.000 1.183 16 H CB 2.308 32.031 29.762 -0.066 0.000 1.637 16 H HN 0.355 nan 8.280 nan 0.000 0.531 17 P HA -0.110 nan 4.420 nan 0.000 0.217 17 P C 0.977 178.236 177.300 -0.069 0.000 1.150 17 P CA 0.953 64.045 63.100 -0.013 0.000 0.832 17 P CB 0.873 32.568 31.700 -0.008 0.000 0.787 18 V N -4.548 115.305 119.914 -0.101 0.000 3.151 18 V HA 0.244 4.365 4.120 0.001 0.000 0.235 18 V C 0.213 175.933 176.094 -0.623 0.000 1.501 18 V CA 0.331 62.399 62.300 -0.388 0.000 1.211 18 V CB 0.291 31.806 31.823 -0.514 0.000 1.049 18 V HN -0.172 nan 8.190 nan 0.000 0.455 19 F N -0.697 119.251 119.950 -0.003 0.000 2.576 19 F HA 0.586 5.114 4.527 0.001 0.000 0.313 19 F C 0.145 175.878 175.800 -0.111 0.000 1.078 19 F CA -0.811 57.165 58.000 -0.040 0.000 0.921 19 F CB 1.151 40.123 39.000 -0.046 0.000 1.232 19 F HN -0.087 nan 8.300 nan 0.000 0.459 20 c N 2.634 121.274 118.600 0.066 0.000 2.657 20 c HA 0.338 4.909 4.570 0.001 0.000 0.404 20 c C -1.711 172.245 174.090 -0.224 0.000 1.291 20 c CA -0.816 55.433 56.329 -0.133 0.000 2.218 20 c CB -0.178 42.326 42.510 -0.011 0.000 2.687 20 c HN 0.481 nan 8.230 nan 0.000 0.634 21 P HA 0.139 nan 4.420 nan 0.000 0.271 21 P C -0.195 177.067 177.300 -0.062 0.000 1.233 21 P CA -0.194 62.693 63.100 -0.356 0.000 0.789 21 P CB 0.377 31.685 31.700 -0.653 0.000 0.951 22 R N 1.466 121.961 120.500 -0.008 0.000 2.537 22 R HA 0.083 4.424 4.340 0.001 0.000 0.280 22 R C 0.618 177.015 176.300 0.162 0.000 1.058 22 R CA 0.343 56.475 56.100 0.053 0.000 1.057 22 R CB -0.074 30.240 30.300 0.023 0.000 0.973 22 R HN 0.441 nan 8.270 nan 0.000 0.438 23 R N 0.413 120.988 120.500 0.125 0.000 3.804 23 R HA -0.210 4.131 4.340 0.001 0.000 0.459 23 R C -1.096 175.254 176.300 0.084 0.000 1.009 23 R CA 0.958 57.108 56.100 0.083 0.000 1.210 23 R CB -1.638 28.689 30.300 0.045 0.000 1.860 23 R HN 0.458 nan 8.270 nan 0.000 0.526 24 Y N 0.621 120.908 120.300 -0.021 0.000 2.420 24 Y HA 0.522 5.073 4.550 0.001 0.000 0.334 24 Y C 0.626 176.522 175.900 -0.008 0.000 1.094 24 Y CA -0.793 57.298 58.100 -0.015 0.000 1.126 24 Y CB 1.345 39.789 38.460 -0.028 0.000 1.217 24 Y HN -0.170 nan 8.280 nan 0.000 0.462 25 K N 1.194 121.678 120.400 0.140 0.000 2.259 25 K HA 0.318 4.639 4.320 0.001 0.000 0.249 25 K C -0.893 175.765 176.600 0.097 0.000 0.942 25 K CA -1.148 55.194 56.287 0.092 0.000 0.816 25 K CB 2.015 34.543 32.500 0.047 0.000 1.155 25 K HN 0.604 nan 8.250 nan 0.000 0.428 26 Q N 3.050 122.895 119.800 0.075 0.000 2.296 26 Q HA 0.120 4.461 4.340 0.001 0.000 0.262 26 Q C 0.295 176.324 176.000 0.050 0.000 0.981 26 Q CA 0.054 55.895 55.803 0.064 0.000 0.905 26 Q CB 0.441 29.209 28.738 0.050 0.000 1.186 26 Q HN 0.721 nan 8.270 nan 0.000 0.399 27 I N 0.555 121.155 120.570 0.050 0.000 4.154 27 I HA 0.593 4.763 4.170 0.001 0.000 0.334 27 I C 0.409 176.545 176.117 0.030 0.000 1.371 27 I CA -0.082 61.240 61.300 0.037 0.000 1.110 27 I CB 0.780 38.803 38.000 0.038 0.000 1.085 27 I HN 0.623 nan 8.210 nan 0.000 0.398 28 G N 1.132 109.951 108.800 0.030 0.000 2.336 28 G HA2 0.355 4.316 3.960 0.001 0.000 0.286 28 G HA3 0.355 4.316 3.960 0.001 0.000 0.286 28 G C -0.865 174.046 174.900 0.018 0.000 1.269 28 G CA 0.054 45.167 45.100 0.021 0.000 0.873 28 G HN 0.291 nan 8.290 nan 0.000 0.494 29 T N -3.187 111.373 114.554 0.011 0.000 2.927 29 T HA 0.531 4.882 4.350 0.001 0.000 0.286 29 T C 0.277 174.981 174.700 0.006 0.000 1.040 29 T CA -0.022 62.080 62.100 0.004 0.000 1.010 29 T CB 1.589 70.454 68.868 -0.006 0.000 1.177 29 T HN 1.027 nan 8.240 nan 0.000 0.546 30 c N 0.790 119.390 118.600 0.000 0.000 2.668 30 c HA 0.715 5.286 4.570 0.001 0.000 0.301 30 c C 2.122 176.207 174.090 -0.008 0.000 1.351 30 c CA -0.085 56.242 56.329 -0.003 0.000 1.757 30 c CB -1.497 41.009 42.510 -0.006 0.000 2.179 30 c HN 1.323 nan 8.230 nan 0.000 0.586 31 G N 1.653 110.448 108.800 -0.009 0.000 2.779 31 G HA2 -0.277 3.684 3.960 0.001 0.000 0.230 31 G HA3 -0.277 3.684 3.960 0.001 0.000 0.230 31 G C 0.254 175.146 174.900 -0.014 0.000 1.243 31 G CA 0.188 45.282 45.100 -0.010 0.000 0.769 31 G HN 0.506 nan 8.290 nan 0.000 0.516 32 L N 2.564 123.778 121.223 -0.016 0.000 2.506 32 L HA 0.278 4.618 4.340 0.001 0.000 0.281 32 L C -1.664 175.192 176.870 -0.024 0.000 1.228 32 L CA -1.472 53.357 54.840 -0.020 0.000 0.850 32 L CB 0.052 42.099 42.059 -0.021 0.000 1.110 32 L HN 0.078 nan 8.230 nan 0.000 0.496 33 P HA -0.022 nan 4.420 nan 0.000 0.262 33 P C 0.763 178.037 177.300 -0.043 0.000 1.182 33 P CA 0.990 64.071 63.100 -0.031 0.000 0.761 33 P CB 0.620 32.303 31.700 -0.027 0.000 0.795 34 G N 1.893 110.661 108.800 -0.053 0.000 2.189 34 G HA2 -0.269 3.692 3.960 0.001 0.000 0.267 34 G HA3 -0.269 3.692 3.960 0.001 0.000 0.267 34 G C 0.429 175.278 174.900 -0.085 0.000 0.975 34 G CA 0.612 45.663 45.100 -0.082 0.000 0.644 34 G HN 0.780 nan 8.290 nan 0.000 0.537 35 T N -1.317 113.204 114.554 -0.055 0.000 2.898 35 T HA 0.597 4.948 4.350 0.001 0.000 0.301 35 T C -0.001 174.683 174.700 -0.027 0.000 1.049 35 T CA 0.004 62.081 62.100 -0.039 0.000 1.095 35 T CB 2.040 70.892 68.868 -0.026 0.000 0.976 35 T HN 0.390 nan 8.240 nan 0.000 0.539 36 K N 0.685 121.083 120.400 -0.003 0.000 2.316 36 K HA 0.495 4.816 4.320 0.001 0.000 0.251 36 K C -1.030 175.601 176.600 0.051 0.000 0.934 36 K CA -0.843 55.455 56.287 0.018 0.000 0.802 36 K CB 2.106 34.615 32.500 0.015 0.000 1.171 36 K HN 0.758 nan 8.250 nan 0.000 0.426 37 c N 3.516 122.146 118.600 0.050 0.000 2.265 37 c HA 0.496 5.067 4.570 0.001 0.000 0.332 37 c C -0.211 173.936 174.090 0.096 0.000 1.248 37 c CA -0.283 56.087 56.329 0.068 0.000 1.727 37 c CB -1.380 41.159 42.510 0.048 0.000 2.348 37 c HN 0.767 nan 8.230 nan 0.000 0.519 38 c N 5.827 124.515 118.600 0.146 0.000 2.441 38 c HA 0.745 5.316 4.570 0.001 0.000 0.318 38 c C -0.340 173.948 174.090 0.331 0.000 1.222 38 c CA -0.713 55.742 56.329 0.210 0.000 1.474 38 c CB 0.754 43.359 42.510 0.160 0.000 2.125 38 c HN 0.949 nan 8.230 nan 0.000 0.479 39 K N 1.695 122.257 120.400 0.271 0.000 2.498 39 K HA 0.399 4.720 4.320 0.001 0.000 0.254 39 K C -0.991 175.549 176.600 -0.100 0.000 0.933 39 K CA -0.566 55.799 56.287 0.129 0.000 0.806 39 K CB 1.280 33.814 32.500 0.057 0.000 1.301 39 K HN 0.645 nan 8.250 nan 0.000 0.432 40 K N 3.979 124.120 120.400 -0.431 0.000 2.368 40 K HA 0.168 4.489 4.320 0.001 0.000 0.282 40 K C -1.894 174.595 176.600 -0.186 0.000 1.035 40 K CA -1.308 54.717 56.287 -0.436 0.000 0.973 40 K CB 0.481 32.668 32.500 -0.522 0.000 0.957 40 K HN 0.462 nan 8.250 nan 0.000 0.474 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.058 63.100 -0.070 0.000 0.000 41 P CB 0.000 31.674 31.700 -0.044 0.000 0.000