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_C 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 I N 2.314 122.893 120.570 0.015 0.000 2.395 2 I HA 0.525 4.694 4.170 -0.002 0.000 0.289 2 I C 1.111 177.237 176.117 0.015 0.000 1.023 2 I CA 0.396 61.705 61.300 0.016 0.000 1.350 2 I CB 1.700 39.713 38.000 0.020 0.000 1.409 2 I HN 0.269 nan 8.210 nan 0.000 0.507 3 G N 4.354 113.161 108.800 0.011 0.000 4.385 3 G HA2 0.216 4.175 3.960 -0.002 0.000 0.283 3 G HA3 0.216 4.175 3.960 -0.002 0.000 0.283 3 G C -0.622 174.281 174.900 0.006 0.000 1.020 3 G CA -0.148 44.957 45.100 0.009 0.000 0.790 3 G HN 0.755 nan 8.290 nan 0.000 0.420 4 D N -1.860 118.545 120.400 0.007 0.000 2.661 4 D HA 0.513 5.152 4.640 -0.002 0.000 0.228 4 D C -2.219 174.085 176.300 0.006 0.000 1.210 4 D CA -1.557 52.446 54.000 0.004 0.000 0.826 4 D CB 2.491 43.293 40.800 0.003 0.000 1.542 4 D HN -0.173 nan 8.370 nan 0.000 0.447 5 P HA -0.123 nan 4.420 nan 0.000 0.216 5 P C 1.459 178.761 177.300 0.003 0.000 1.153 5 P CA 0.511 63.612 63.100 0.002 0.000 0.848 5 P CB 0.214 31.911 31.700 -0.005 0.000 0.787 6 V N -0.491 119.425 119.914 0.002 0.000 2.358 6 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 6 V C 2.307 178.404 176.094 0.006 0.000 1.047 6 V CA 2.484 64.785 62.300 0.003 0.000 1.035 6 V CB -1.770 30.054 31.823 0.001 0.000 0.658 6 V HN 0.184 nan 8.190 nan 0.000 0.452 7 T N -1.278 113.280 114.554 0.007 0.000 2.746 7 T HA -0.259 4.090 4.350 -0.002 0.000 0.267 7 T C 1.970 176.677 174.700 0.013 0.000 1.039 7 T CA 1.748 63.853 62.100 0.009 0.000 1.142 7 T CB -0.598 68.275 68.868 0.009 0.000 0.866 7 T HN 0.619 nan 8.240 nan 0.000 0.444 8 c N 1.142 119.752 118.600 0.016 0.000 2.413 8 c HA -0.022 4.547 4.570 -0.002 0.000 0.277 8 c C 2.613 176.717 174.090 0.024 0.000 1.228 8 c CA 0.648 56.991 56.329 0.024 0.000 1.731 8 c CB -1.463 41.063 42.510 0.028 0.000 2.042 8 c HN 0.553 nan 8.230 nan 0.000 0.468 9 L N 0.684 121.917 121.223 0.017 0.000 2.093 9 L HA -0.109 4.231 4.340 -0.002 0.000 0.208 9 L C 2.732 179.610 176.870 0.013 0.000 1.085 9 L CA 1.881 56.730 54.840 0.015 0.000 0.755 9 L CB -0.791 41.272 42.059 0.007 0.000 0.904 9 L HN 0.408 nan 8.230 nan 0.000 0.435 10 K N 0.364 120.770 120.400 0.010 0.000 2.152 10 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 10 K C 2.180 178.786 176.600 0.010 0.000 1.048 10 K CA 1.690 57.982 56.287 0.008 0.000 0.933 10 K CB -0.040 32.464 32.500 0.007 0.000 0.721 10 K HN 0.347 nan 8.250 nan 0.000 0.447 11 S N -1.223 114.484 115.700 0.013 0.000 2.561 11 S HA 0.084 4.553 4.470 -0.002 0.000 0.225 11 S C 1.242 175.850 174.600 0.013 0.000 0.977 11 S CA 0.646 58.853 58.200 0.012 0.000 0.926 11 S CB 0.161 63.370 63.200 0.015 0.000 0.769 11 S HN 0.557 nan 8.310 nan 0.000 0.533 12 G N 0.297 109.107 108.800 0.016 0.000 2.157 12 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.239 12 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.239 12 G C 0.294 175.213 174.900 0.031 0.000 0.982 12 G CA 0.033 45.144 45.100 0.018 0.000 0.650 12 G HN 1.197 nan 8.290 nan 0.000 0.527 13 A N -0.752 122.093 122.820 0.041 0.000 2.249 13 A HA 0.855 5.175 4.320 -0.002 0.000 0.281 13 A C 0.028 177.664 177.584 0.087 0.000 1.127 13 A CA -0.005 52.075 52.037 0.072 0.000 0.833 13 A CB 0.507 19.551 19.000 0.073 0.000 1.140 13 A HN 0.835 nan 8.150 nan 0.000 0.502 14 I N -0.812 119.842 120.570 0.140 0.000 2.474 14 I HA 0.323 4.492 4.170 -0.002 0.000 0.294 14 I C -0.610 175.558 176.117 0.086 0.000 1.005 14 I CA -0.076 61.292 61.300 0.112 0.000 1.113 14 I CB 1.483 39.603 38.000 0.200 0.000 1.289 14 I HN 0.451 nan 8.210 nan 0.000 0.436 15 c N 5.058 123.644 118.600 -0.022 0.000 2.325 15 c HA 0.400 4.969 4.570 -0.002 0.000 0.347 15 c C 0.093 174.098 174.090 -0.142 0.000 1.263 15 c CA -0.408 55.907 56.329 -0.023 0.000 1.806 15 c CB -0.909 41.583 42.510 -0.029 0.000 2.405 15 c HN 0.590 nan 8.230 nan 0.000 0.537 16 H N 4.582 123.649 119.070 -0.006 0.000 2.457 16 H HA 0.223 4.778 4.556 -0.003 0.000 0.335 16 H C -1.564 173.741 175.328 -0.037 0.000 1.115 16 H CA -1.170 54.865 56.048 -0.023 0.000 1.219 16 H CB 2.122 31.869 29.762 -0.024 0.000 1.471 16 H HN 0.444 nan 8.280 nan 0.000 0.491 17 P HA -0.103 nan 4.420 nan 0.000 0.218 17 P C 0.929 178.191 177.300 -0.063 0.000 1.149 17 P CA 0.945 64.036 63.100 -0.014 0.000 0.817 17 P CB 0.906 32.593 31.700 -0.021 0.000 0.785 18 V N -3.915 115.939 119.914 -0.100 0.000 3.161 18 V HA 0.262 4.381 4.120 -0.002 0.000 0.228 18 V C 0.376 176.184 176.094 -0.477 0.000 1.415 18 V CA 0.345 62.436 62.300 -0.348 0.000 1.285 18 V CB 0.255 31.765 31.823 -0.522 0.000 1.100 18 V HN -0.157 nan 8.190 nan 0.000 0.478 19 F N -0.652 119.294 119.950 -0.006 0.000 2.565 19 F HA 0.565 5.091 4.527 -0.001 0.000 0.313 19 F C 0.084 175.782 175.800 -0.170 0.000 1.091 19 F CA -0.832 57.131 58.000 -0.061 0.000 0.915 19 F CB 1.329 40.286 39.000 -0.072 0.000 1.208 19 F HN -0.064 nan 8.300 nan 0.000 0.453 20 c N 2.885 121.501 118.600 0.027 0.000 2.652 20 c HA 0.282 4.851 4.570 -0.002 0.000 0.412 20 c C -1.753 172.136 174.090 -0.336 0.000 1.294 20 c CA -0.830 55.363 56.329 -0.227 0.000 2.127 20 c CB -0.209 42.277 42.510 -0.040 0.000 2.691 20 c HN 0.456 nan 8.230 nan 0.000 0.615 21 P HA 0.152 nan 4.420 nan 0.000 0.270 21 P C -0.123 177.070 177.300 -0.178 0.000 1.223 21 P CA -0.211 62.623 63.100 -0.444 0.000 0.785 21 P CB 0.424 31.681 31.700 -0.739 0.000 0.923 22 R N 1.674 122.120 120.500 -0.091 0.000 2.734 22 R HA 0.056 4.395 4.340 -0.002 0.000 0.266 22 R C 0.951 177.313 176.300 0.103 0.000 1.044 22 R CA 0.361 56.457 56.100 -0.007 0.000 1.128 22 R CB 0.093 30.381 30.300 -0.021 0.000 1.010 22 R HN 0.480 nan 8.270 nan 0.000 0.461 23 R N -0.747 119.813 120.500 0.100 0.000 3.789 23 R HA -0.260 4.080 4.340 -0.002 0.000 0.414 23 R C -0.356 176.043 176.300 0.164 0.000 0.593 23 R CA 1.557 57.726 56.100 0.116 0.000 1.562 23 R CB -1.746 28.621 30.300 0.112 0.000 2.091 23 R HN 0.494 nan 8.270 nan 0.000 0.382 24 Y N 1.782 122.070 120.300 -0.021 0.000 2.357 24 Y HA 0.260 4.810 4.550 0.001 0.000 0.340 24 Y C 0.998 176.894 175.900 -0.008 0.000 1.260 24 Y CA -0.138 57.955 58.100 -0.011 0.000 1.425 24 Y CB 0.369 38.817 38.460 -0.019 0.000 1.326 24 Y HN -0.057 nan 8.280 nan 0.000 0.580 25 K N 2.222 122.699 120.400 0.129 0.000 2.244 25 K HA 0.219 4.538 4.320 -0.002 0.000 0.260 25 K C -0.875 175.781 176.600 0.094 0.000 0.951 25 K CA -0.764 55.572 56.287 0.081 0.000 0.826 25 K CB 1.091 33.611 32.500 0.033 0.000 1.108 25 K HN 0.761 nan 8.250 nan 0.000 0.433 26 Q N 5.296 125.143 119.800 0.078 0.000 2.296 26 Q HA 0.124 4.463 4.340 -0.002 0.000 0.263 26 Q C 0.539 176.572 176.000 0.054 0.000 1.026 26 Q CA -0.071 55.776 55.803 0.073 0.000 0.912 26 Q CB 0.400 29.176 28.738 0.064 0.000 1.198 26 Q HN 0.763 nan 8.270 nan 0.000 0.407 27 I N 0.740 121.343 120.570 0.055 0.000 4.025 27 I HA 0.565 4.734 4.170 -0.002 0.000 0.336 27 I C 0.434 176.572 176.117 0.036 0.000 1.390 27 I CA -0.078 61.246 61.300 0.040 0.000 1.099 27 I CB 0.577 38.599 38.000 0.037 0.000 1.049 27 I HN 0.629 nan 8.210 nan 0.000 0.394 28 G N 1.344 110.168 108.800 0.040 0.000 2.367 28 G HA2 0.306 4.265 3.960 -0.002 0.000 0.272 28 G HA3 0.306 4.265 3.960 -0.002 0.000 0.272 28 G C -0.791 174.129 174.900 0.034 0.000 1.271 28 G CA 0.084 45.203 45.100 0.032 0.000 0.893 28 G HN 0.321 nan 8.290 nan 0.000 0.485 29 T N -3.172 111.398 114.554 0.025 0.000 2.927 29 T HA 0.543 4.892 4.350 -0.002 0.000 0.286 29 T C -0.174 174.537 174.700 0.020 0.000 1.040 29 T CA -0.229 61.884 62.100 0.021 0.000 1.010 29 T CB 1.709 70.583 68.868 0.010 0.000 1.177 29 T HN 1.056 nan 8.240 nan 0.000 0.546 30 c N 1.481 120.090 118.600 0.014 0.000 2.429 30 c HA 0.757 5.327 4.570 -0.002 0.000 0.310 30 c C 1.924 176.014 174.090 0.000 0.000 1.446 30 c CA 0.001 56.335 56.329 0.008 0.000 1.747 30 c CB -1.598 40.916 42.510 0.007 0.000 2.865 30 c HN 1.350 nan 8.230 nan 0.000 0.554 31 G N 1.704 110.505 108.800 0.000 0.000 4.754 31 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.222 31 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.222 31 G C 0.257 175.153 174.900 -0.007 0.000 1.377 31 G CA 0.167 45.266 45.100 -0.003 0.000 0.942 31 G HN 0.511 nan 8.290 nan 0.000 0.671 32 L N 3.224 124.440 121.223 -0.011 0.000 2.514 32 L HA 0.284 4.624 4.340 -0.002 0.000 0.280 32 L C -1.620 175.238 176.870 -0.019 0.000 1.223 32 L CA -1.349 53.482 54.840 -0.015 0.000 0.864 32 L CB 0.189 42.236 42.059 -0.019 0.000 1.118 32 L HN 0.179 nan 8.230 nan 0.000 0.494 33 P HA 0.027 nan 4.420 nan 0.000 0.266 33 P C 0.771 178.046 177.300 -0.041 0.000 1.195 33 P CA 0.823 63.907 63.100 -0.026 0.000 0.768 33 P CB 0.766 32.451 31.700 -0.025 0.000 0.838 34 G N 1.362 110.133 108.800 -0.050 0.000 2.267 34 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.257 34 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.257 34 G C 0.441 175.292 174.900 -0.080 0.000 0.998 34 G CA 0.494 45.544 45.100 -0.083 0.000 0.620 34 G HN 0.844 nan 8.290 nan 0.000 0.529 35 T N -0.620 113.907 114.554 -0.045 0.000 2.868 35 T HA 0.614 4.963 4.350 -0.002 0.000 0.292 35 T C -0.174 174.526 174.700 0.001 0.000 1.028 35 T CA 0.030 62.116 62.100 -0.023 0.000 1.059 35 T CB 1.990 70.850 68.868 -0.013 0.000 0.991 35 T HN 0.274 nan 8.240 nan 0.000 0.531 36 K N 0.863 121.284 120.400 0.035 0.000 2.427 36 K HA 0.423 4.742 4.320 -0.002 0.000 0.252 36 K C -1.088 175.567 176.600 0.091 0.000 0.931 36 K CA -0.614 55.710 56.287 0.061 0.000 0.793 36 K CB 1.985 34.530 32.500 0.075 0.000 1.211 36 K HN 0.813 nan 8.250 nan 0.000 0.426 37 c N 3.471 122.119 118.600 0.080 0.000 2.285 37 c HA 0.531 5.100 4.570 -0.002 0.000 0.335 37 c C -0.072 174.093 174.090 0.124 0.000 1.267 37 c CA -0.234 56.150 56.329 0.093 0.000 1.762 37 c CB -1.282 41.265 42.510 0.062 0.000 2.365 37 c HN 0.749 nan 8.230 nan 0.000 0.527 38 c N 6.086 124.799 118.600 0.188 0.000 2.369 38 c HA 0.509 5.078 4.570 -0.002 0.000 0.322 38 c C -0.216 174.038 174.090 0.274 0.000 1.258 38 c CA -0.814 55.665 56.329 0.250 0.000 1.487 38 c CB 0.776 43.479 42.510 0.321 0.000 2.165 38 c HN 0.914 nan 8.230 nan 0.000 0.483 39 K N 2.788 123.289 120.400 0.168 0.000 2.211 39 K HA 0.220 4.539 4.320 -0.002 0.000 0.275 39 K C 0.923 177.413 176.600 -0.184 0.000 1.024 39 K CA -0.299 56.005 56.287 0.029 0.000 0.887 39 K CB 0.776 33.280 32.500 0.006 0.000 1.084 39 K HN 0.826 nan 8.250 nan 0.000 0.463 40 K N 4.404 124.548 120.400 -0.426 0.000 2.044 40 K HA 0.055 4.374 4.320 -0.002 0.000 0.204 40 K C -1.296 174.995 176.600 -0.515 0.000 1.049 40 K CA 0.179 55.868 56.287 -0.996 0.000 0.945 40 K CB -0.628 31.440 32.500 -0.721 0.000 0.724 40 K HN 0.451 nan 8.250 nan 0.000 0.440 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.007 63.100 -0.155 0.000 0.000 41 P CB 0.000 31.642 31.700 -0.096 0.000 0.000