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 1fd4_1_M 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 3.960 3.960 0.000 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 0.008 0.000 0.502 2 I N 2.163 122.739 120.570 0.009 0.000 2.396 2 I HA 0.471 4.641 4.170 0.000 0.000 0.289 2 I C 1.088 177.210 176.117 0.008 0.000 1.056 2 I CA 0.670 61.975 61.300 0.009 0.000 1.365 2 I CB 1.314 39.320 38.000 0.011 0.000 1.407 2 I HN 0.679 nan 8.210 nan 0.000 0.509 3 G N 4.573 113.377 108.800 0.006 0.000 4.658 3 G HA2 0.293 4.253 3.960 0.000 0.000 0.279 3 G HA3 0.293 4.253 3.960 0.000 0.000 0.279 3 G C -0.715 174.187 174.900 0.002 0.000 0.997 3 G CA -0.192 44.910 45.100 0.005 0.000 0.765 3 G HN 0.747 nan 8.290 nan 0.000 0.442 4 D N -2.197 118.204 120.400 0.001 0.000 2.655 4 D HA 0.467 5.108 4.640 0.000 0.000 0.229 4 D C -2.325 173.973 176.300 -0.003 0.000 1.229 4 D CA -1.440 52.559 54.000 -0.001 0.000 0.807 4 D CB 2.113 42.912 40.800 -0.001 0.000 1.514 4 D HN -0.170 nan 8.370 nan 0.000 0.444 5 P HA -0.112 nan 4.420 nan 0.000 0.217 5 P C 1.376 178.673 177.300 -0.005 0.000 1.150 5 P CA 0.536 63.631 63.100 -0.009 0.000 0.832 5 P CB 0.224 31.916 31.700 -0.014 0.000 0.787 6 V N -0.596 119.316 119.914 -0.004 0.000 2.379 6 V HA -0.195 3.925 4.120 0.000 0.000 0.245 6 V C 2.304 178.398 176.094 0.001 0.000 1.044 6 V CA 2.421 64.719 62.300 -0.002 0.000 1.036 6 V CB -1.810 30.012 31.823 -0.002 0.000 0.664 6 V HN 0.165 nan 8.190 nan 0.000 0.453 7 T N -0.976 113.579 114.554 0.002 0.000 2.720 7 T HA -0.286 4.064 4.350 0.000 0.000 0.268 7 T C 1.987 176.691 174.700 0.007 0.000 1.037 7 T CA 1.844 63.947 62.100 0.004 0.000 1.144 7 T CB -0.663 68.207 68.868 0.004 0.000 0.864 7 T HN 0.609 nan 8.240 nan 0.000 0.444 8 c N 1.155 119.759 118.600 0.006 0.000 2.393 8 c HA -0.056 4.515 4.570 0.000 0.000 0.276 8 c C 2.634 176.732 174.090 0.013 0.000 1.215 8 c CA 0.752 57.087 56.329 0.010 0.000 1.743 8 c CB -1.485 41.029 42.510 0.006 0.000 2.044 8 c HN 0.563 nan 8.230 nan 0.000 0.464 9 L N 0.418 121.645 121.223 0.008 0.000 2.093 9 L HA -0.114 4.226 4.340 0.000 0.000 0.208 9 L C 2.783 179.660 176.870 0.012 0.000 1.085 9 L CA 1.632 56.478 54.840 0.010 0.000 0.755 9 L CB -0.637 41.424 42.059 0.003 0.000 0.904 9 L HN 0.368 nan 8.230 nan 0.000 0.435 10 K N -0.085 120.321 120.400 0.009 0.000 2.152 10 K HA -0.165 4.156 4.320 0.000 0.000 0.206 10 K C 2.205 178.811 176.600 0.011 0.000 1.048 10 K CA 1.667 57.959 56.287 0.009 0.000 0.933 10 K CB -0.179 32.325 32.500 0.006 0.000 0.721 10 K HN 0.370 nan 8.250 nan 0.000 0.447 11 S N -0.786 114.922 115.700 0.014 0.000 2.561 11 S HA 0.039 4.509 4.470 0.000 0.000 0.225 11 S C 1.332 175.945 174.600 0.021 0.000 0.977 11 S CA 0.656 58.866 58.200 0.016 0.000 0.926 11 S CB 0.203 63.413 63.200 0.017 0.000 0.769 11 S HN 0.447 nan 8.310 nan 0.000 0.533 12 G N 0.176 108.990 108.800 0.025 0.000 2.157 12 G HA2 -0.030 3.931 3.960 0.000 0.000 0.239 12 G HA3 -0.030 3.931 3.960 0.000 0.000 0.239 12 G C 0.224 175.155 174.900 0.053 0.000 0.982 12 G CA -0.032 45.088 45.100 0.032 0.000 0.650 12 G HN 1.198 nan 8.290 nan 0.000 0.527 13 A N -0.198 122.655 122.820 0.055 0.000 2.242 13 A HA 0.888 5.209 4.320 0.000 0.000 0.304 13 A C 0.623 178.245 177.584 0.064 0.000 1.100 13 A CA -0.120 51.965 52.037 0.081 0.000 0.860 13 A CB 0.515 19.552 19.000 0.063 0.000 1.168 13 A HN 1.624 nan 8.150 nan 0.000 0.503 14 I N -2.612 117.993 120.570 0.058 0.000 2.707 14 I HA 0.618 4.788 4.170 0.000 0.000 0.309 14 I C -0.894 175.206 176.117 -0.029 0.000 1.001 14 I CA -0.774 60.518 61.300 -0.013 0.000 1.129 14 I CB 1.603 39.539 38.000 -0.105 0.000 1.308 14 I HN 0.378 nan 8.210 nan 0.000 0.466 15 c N 4.548 123.125 118.600 -0.039 0.000 2.255 15 c HA 0.521 5.091 4.570 0.000 0.000 0.326 15 c C -0.163 173.889 174.090 -0.064 0.000 1.258 15 c CA -0.087 56.218 56.329 -0.040 0.000 1.676 15 c CB -0.895 41.590 42.510 -0.041 0.000 2.314 15 c HN 0.686 nan 8.230 nan 0.000 0.509 16 H N 4.787 123.753 119.070 -0.173 0.000 2.589 16 H HA 0.436 4.992 4.556 0.000 0.000 0.351 16 H C -2.595 172.604 175.328 -0.215 0.000 1.074 16 H CA -1.478 54.425 56.048 -0.242 0.000 1.203 16 H CB 2.605 32.147 29.762 -0.368 0.000 1.558 16 H HN 0.375 nan 8.280 nan 0.000 0.522 17 P HA -0.010 nan 4.420 nan 0.000 0.271 17 P C 0.917 178.229 177.300 0.021 0.000 1.218 17 P CA 0.079 63.119 63.100 -0.099 0.000 0.780 17 P CB 1.962 33.569 31.700 -0.154 0.000 0.901 18 V N 0.072 120.031 119.914 0.075 0.000 0.465 18 V HA -0.343 3.777 4.120 0.000 0.000 0.092 18 V C 0.778 177.032 176.094 0.268 0.000 2.474 18 V CA 2.582 64.989 62.300 0.178 0.000 3.680 18 V CB -2.596 29.397 31.823 0.283 0.000 0.959 18 V HN 0.816 nan 8.190 nan 0.000 1.006 19 F N -3.085 116.922 119.950 0.094 0.000 2.685 19 F HA 0.775 5.302 4.527 0.000 0.000 0.315 19 F C -0.471 175.267 175.800 -0.104 0.000 1.126 19 F CA -1.102 56.901 58.000 0.005 0.000 0.950 19 F CB 1.323 40.314 39.000 -0.016 0.000 1.360 19 F HN -0.079 nan 8.300 nan 0.000 0.469 20 c N 3.378 121.965 118.600 -0.021 0.000 2.347 20 c HA 0.562 5.132 4.570 0.000 0.000 0.353 20 c C -1.960 172.086 174.090 -0.074 0.000 1.273 20 c CA -0.954 55.256 56.329 -0.198 0.000 1.861 20 c CB 0.277 42.788 42.510 0.002 0.000 2.420 20 c HN 0.507 nan 8.230 nan 0.000 0.542 21 P HA 0.140 nan 4.420 nan 0.000 0.272 21 P C -0.295 177.113 177.300 0.179 0.000 1.230 21 P CA -0.371 62.705 63.100 -0.041 0.000 0.788 21 P CB 0.489 32.040 31.700 -0.248 0.000 0.949 22 R N 1.936 122.549 120.500 0.188 0.000 2.478 22 R HA -0.161 4.180 4.340 0.000 0.000 0.281 22 R C 0.901 177.294 176.300 0.155 0.000 0.939 22 R CA 0.980 57.165 56.100 0.142 0.000 1.120 22 R CB -0.166 30.196 30.300 0.103 0.000 0.885 22 R HN 0.428 nan 8.270 nan 0.000 0.415 23 R N 0.351 120.900 120.500 0.082 0.000 3.590 23 R HA -0.250 4.090 4.340 0.000 0.000 0.463 23 R C -0.727 175.534 176.300 -0.066 0.000 0.657 23 R CA 1.597 57.692 56.100 -0.008 0.000 1.512 23 R CB -2.363 27.897 30.300 -0.067 0.000 2.154 23 R HN 0.623 nan 8.270 nan 0.000 0.409 24 Y N 1.843 122.137 120.300 -0.011 0.000 2.320 24 Y HA 0.487 5.037 4.550 0.000 0.000 0.324 24 Y C 1.036 176.930 175.900 -0.011 0.000 1.190 24 Y CA -0.230 57.858 58.100 -0.020 0.000 1.215 24 Y CB 0.978 39.408 38.460 -0.049 0.000 1.221 24 Y HN -0.316 nan 8.280 nan 0.000 0.486 25 K N 2.088 122.572 120.400 0.140 0.000 2.259 25 K HA 0.242 4.562 4.320 0.000 0.000 0.252 25 K C -0.917 175.733 176.600 0.084 0.000 0.936 25 K CA -0.990 55.347 56.287 0.083 0.000 0.810 25 K CB 1.982 34.507 32.500 0.041 0.000 1.143 25 K HN 0.710 nan 8.250 nan 0.000 0.427 26 Q N 2.750 122.588 119.800 0.063 0.000 2.296 26 Q HA 0.171 4.511 4.340 0.000 0.000 0.262 26 Q C 0.569 176.593 176.000 0.041 0.000 0.981 26 Q CA 0.093 55.926 55.803 0.050 0.000 0.905 26 Q CB 0.366 29.131 28.738 0.044 0.000 1.186 26 Q HN 0.731 nan 8.270 nan 0.000 0.399 27 I N 0.385 120.978 120.570 0.038 0.000 4.240 27 I HA 0.603 4.773 4.170 0.000 0.000 0.331 27 I C 0.445 176.576 176.117 0.024 0.000 1.381 27 I CA -0.089 61.229 61.300 0.030 0.000 1.136 27 I CB 0.932 38.951 38.000 0.032 0.000 1.137 27 I HN 0.623 nan 8.210 nan 0.000 0.411 28 G N 1.192 110.006 108.800 0.024 0.000 2.335 28 G HA2 0.392 4.352 3.960 0.000 0.000 0.291 28 G HA3 0.392 4.352 3.960 0.000 0.000 0.291 28 G C -0.932 173.978 174.900 0.017 0.000 1.261 28 G CA 0.125 45.236 45.100 0.018 0.000 0.871 28 G HN 0.271 nan 8.290 nan 0.000 0.491 29 T N -3.271 111.291 114.554 0.013 0.000 2.927 29 T HA 0.534 4.884 4.350 0.000 0.000 0.286 29 T C 0.045 174.748 174.700 0.005 0.000 1.040 29 T CA -0.164 61.942 62.100 0.010 0.000 1.010 29 T CB 1.638 70.512 68.868 0.010 0.000 1.177 29 T HN 0.974 nan 8.240 nan 0.000 0.546 30 c N 0.827 119.427 118.600 -0.000 0.000 2.647 30 c HA 0.735 5.305 4.570 0.000 0.000 0.296 30 c C 2.034 176.120 174.090 -0.006 0.000 1.403 30 c CA -0.013 56.313 56.329 -0.005 0.000 1.781 30 c CB -1.447 41.055 42.510 -0.013 0.000 2.464 30 c HN 1.331 nan 8.230 nan 0.000 0.559 31 G N 1.566 110.365 108.800 -0.002 0.000 2.708 31 G HA2 -0.253 3.707 3.960 0.000 0.000 0.229 31 G HA3 -0.253 3.707 3.960 0.000 0.000 0.229 31 G C 0.222 175.120 174.900 -0.002 0.000 1.236 31 G CA 0.141 45.240 45.100 -0.001 0.000 0.749 31 G HN 0.491 nan 8.290 nan 0.000 0.515 32 L N 2.564 123.783 121.223 -0.006 0.000 2.461 32 L HA 0.346 4.686 4.340 0.000 0.000 0.272 32 L C -1.743 175.126 176.870 -0.003 0.000 1.197 32 L CA -1.700 53.136 54.840 -0.007 0.000 0.836 32 L CB 0.084 42.135 42.059 -0.013 0.000 1.105 32 L HN 0.050 nan 8.230 nan 0.000 0.477 33 P HA -0.010 nan 4.420 nan 0.000 0.262 33 P C 0.809 178.114 177.300 0.007 0.000 1.182 33 P CA 0.897 64.000 63.100 0.005 0.000 0.761 33 P CB 0.635 32.337 31.700 0.004 0.000 0.795 34 G N 1.986 110.795 108.800 0.016 0.000 2.220 34 G HA2 -0.269 3.691 3.960 0.000 0.000 0.269 34 G HA3 -0.269 3.691 3.960 0.000 0.000 0.269 34 G C 0.387 175.301 174.900 0.023 0.000 0.977 34 G CA 0.646 45.762 45.100 0.026 0.000 0.634 34 G HN 0.806 nan 8.290 nan 0.000 0.539 35 T N -0.577 113.981 114.554 0.006 0.000 2.884 35 T HA 0.612 4.962 4.350 0.000 0.000 0.298 35 T C -0.100 174.603 174.700 0.006 0.000 0.998 35 T CA -0.200 61.898 62.100 -0.004 0.000 1.124 35 T CB 2.078 70.935 68.868 -0.018 0.000 0.931 35 T HN 0.243 nan 8.240 nan 0.000 0.531 36 K N 1.749 122.152 120.400 0.006 0.000 2.259 36 K HA 0.440 4.760 4.320 0.000 0.000 0.252 36 K C -0.711 175.890 176.600 0.002 0.000 0.936 36 K CA -0.728 55.565 56.287 0.010 0.000 0.810 36 K CB 1.947 34.456 32.500 0.014 0.000 1.143 36 K HN 0.794 nan 8.250 nan 0.000 0.427 37 c N 3.020 121.626 118.600 0.009 0.000 2.325 37 c HA 0.511 5.081 4.570 0.000 0.000 0.347 37 c C -0.076 174.031 174.090 0.028 0.000 1.263 37 c CA -0.208 56.129 56.329 0.014 0.000 1.806 37 c CB -1.374 41.146 42.510 0.017 0.000 2.405 37 c HN 0.735 nan 8.230 nan 0.000 0.537 38 c N 5.447 124.068 118.600 0.036 0.000 2.563 38 c HA 0.788 5.358 4.570 0.000 0.000 0.314 38 c C -0.424 173.808 174.090 0.236 0.000 1.199 38 c CA -0.757 55.629 56.329 0.095 0.000 1.564 38 c CB 1.197 43.706 42.510 -0.002 0.000 2.173 38 c HN 0.950 nan 8.230 nan 0.000 0.485 39 K N 1.431 121.992 120.400 0.267 0.000 2.523 39 K HA 0.388 4.708 4.320 0.000 0.000 0.257 39 K C -1.111 175.495 176.600 0.010 0.000 0.932 39 K CA -0.543 55.864 56.287 0.200 0.000 0.812 39 K CB 1.329 33.882 32.500 0.089 0.000 1.326 39 K HN 0.666 nan 8.250 nan 0.000 0.433 40 K N 3.090 123.356 120.400 -0.223 0.000 2.326 40 K HA 0.210 4.530 4.320 0.000 0.000 0.275 40 K C -2.035 174.486 176.600 -0.131 0.000 1.018 40 K CA -1.437 54.668 56.287 -0.304 0.000 0.962 40 K CB 0.265 32.509 32.500 -0.426 0.000 0.953 40 K HN 0.424 nan 8.250 nan 0.000 0.475 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.065 63.100 -0.058 0.000 0.000 41 P CB 0.000 31.670 31.700 -0.051 0.000 0.000