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_J 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 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 I N 0.690 121.264 120.570 0.006 0.000 2.519 2 I HA 0.479 4.650 4.170 0.000 0.000 0.287 2 I C 1.363 177.481 176.117 0.003 0.000 1.047 2 I CA 0.425 61.727 61.300 0.004 0.000 1.381 2 I CB 1.731 39.733 38.000 0.004 0.000 1.417 2 I HN 0.701 nan 8.210 nan 0.000 0.540 3 G N 3.633 112.434 108.800 0.001 0.000 3.651 3 G HA2 0.186 4.147 3.960 0.000 0.000 0.267 3 G HA3 0.186 4.147 3.960 0.000 0.000 0.267 3 G C -0.533 174.365 174.900 -0.002 0.000 1.009 3 G CA -0.071 45.029 45.100 0.000 0.000 0.866 3 G HN 0.729 nan 8.290 nan 0.000 0.488 4 D N -1.599 118.799 120.400 -0.004 0.000 2.645 4 D HA 0.491 5.131 4.640 0.000 0.000 0.228 4 D C -1.859 174.436 176.300 -0.008 0.000 1.148 4 D CA -1.655 52.342 54.000 -0.006 0.000 0.860 4 D CB 2.906 43.703 40.800 -0.005 0.000 1.548 4 D HN -0.141 nan 8.370 nan 0.000 0.460 5 P HA -0.123 nan 4.420 nan 0.000 0.219 5 P C 1.397 178.689 177.300 -0.014 0.000 1.150 5 P CA 0.461 63.551 63.100 -0.016 0.000 0.814 5 P CB 0.217 31.905 31.700 -0.020 0.000 0.787 6 V N 0.404 120.311 119.914 -0.011 0.000 2.307 6 V HA -0.187 3.934 4.120 0.000 0.000 0.245 6 V C 2.624 178.714 176.094 -0.006 0.000 1.045 6 V CA 2.534 64.829 62.300 -0.008 0.000 1.024 6 V CB -1.976 29.843 31.823 -0.007 0.000 0.651 6 V HN 0.158 nan 8.190 nan 0.000 0.449 7 T N -1.003 113.549 114.554 -0.004 0.000 2.684 7 T HA -0.283 4.067 4.350 0.000 0.000 0.267 7 T C 1.987 176.687 174.700 -0.001 0.000 1.036 7 T CA 1.861 63.960 62.100 -0.002 0.000 1.148 7 T CB -0.633 68.235 68.868 -0.001 0.000 0.863 7 T HN 0.615 nan 8.240 nan 0.000 0.436 8 c N 1.182 119.779 118.600 -0.004 0.000 2.388 8 c HA -0.076 4.495 4.570 0.000 0.000 0.277 8 c C 2.640 176.728 174.090 -0.004 0.000 1.210 8 c CA 0.832 57.158 56.329 -0.005 0.000 1.743 8 c CB -1.469 41.034 42.510 -0.013 0.000 2.047 8 c HN 0.568 nan 8.230 nan 0.000 0.458 9 L N 1.271 122.489 121.223 -0.008 0.000 2.083 9 L HA -0.150 4.190 4.340 0.000 0.000 0.209 9 L C 2.723 179.593 176.870 0.000 0.000 1.083 9 L CA 2.183 57.019 54.840 -0.007 0.000 0.752 9 L CB -0.709 41.343 42.059 -0.012 0.000 0.899 9 L HN 0.551 nan 8.230 nan 0.000 0.433 10 K N 0.270 120.670 120.400 0.000 0.000 2.147 10 K HA -0.165 4.155 4.320 0.000 0.000 0.205 10 K C 1.990 178.594 176.600 0.007 0.000 1.049 10 K CA 1.695 57.983 56.287 0.003 0.000 0.936 10 K CB -0.485 32.016 32.500 0.002 0.000 0.722 10 K HN 0.254 nan 8.250 nan 0.000 0.446 11 S N -0.602 115.103 115.700 0.009 0.000 2.555 11 S HA 0.119 4.590 4.470 0.000 0.000 0.230 11 S C 1.554 176.166 174.600 0.020 0.000 0.978 11 S CA 0.362 58.570 58.200 0.013 0.000 0.934 11 S CB -0.408 62.800 63.200 0.014 0.000 0.766 11 S HN 0.752 nan 8.310 nan 0.000 0.533 12 G N 0.256 109.068 108.800 0.020 0.000 2.175 12 G HA2 -0.111 3.849 3.960 0.000 0.000 0.244 12 G HA3 -0.111 3.849 3.960 0.000 0.000 0.244 12 G C 0.363 175.289 174.900 0.043 0.000 0.982 12 G CA 0.053 45.170 45.100 0.029 0.000 0.641 12 G HN 1.221 nan 8.290 nan 0.000 0.527 13 A N -0.137 122.705 122.820 0.036 0.000 2.251 13 A HA 0.836 5.156 4.320 0.000 0.000 0.278 13 A C 0.685 178.268 177.584 -0.002 0.000 1.206 13 A CA 0.223 52.284 52.037 0.041 0.000 0.822 13 A CB 0.224 19.240 19.000 0.027 0.000 1.187 13 A HN 1.673 nan 8.150 nan 0.000 0.504 14 I N -3.218 117.312 120.570 -0.066 0.000 2.750 14 I HA 0.632 4.802 4.170 0.000 0.000 0.308 14 I C -0.879 175.167 176.117 -0.117 0.000 1.016 14 I CA -0.838 60.389 61.300 -0.121 0.000 1.098 14 I CB 1.686 39.539 38.000 -0.244 0.000 1.279 14 I HN 0.388 nan 8.210 nan 0.000 0.454 15 c N 3.770 122.312 118.600 -0.097 0.000 2.295 15 c HA 0.521 5.091 4.570 0.000 0.000 0.331 15 c C -0.092 173.941 174.090 -0.095 0.000 1.280 15 c CA -0.086 56.195 56.329 -0.081 0.000 1.746 15 c CB -0.297 42.173 42.510 -0.068 0.000 2.328 15 c HN 0.702 nan 8.230 nan 0.000 0.521 16 H N 4.827 123.780 119.070 -0.194 0.000 2.572 16 H HA 0.307 4.863 4.556 -0.000 0.000 0.359 16 H C -1.816 173.387 175.328 -0.208 0.000 1.134 16 H CA -1.400 54.499 56.048 -0.249 0.000 1.187 16 H CB 2.682 32.233 29.762 -0.352 0.000 1.597 16 H HN 0.371 nan 8.280 nan 0.000 0.524 17 P HA -0.072 nan 4.420 nan 0.000 0.226 17 P C 0.721 178.015 177.300 -0.010 0.000 1.153 17 P CA 0.769 63.797 63.100 -0.120 0.000 0.777 17 P CB 1.129 32.723 31.700 -0.176 0.000 0.794 18 V N -2.605 117.342 119.914 0.054 0.000 3.155 18 V HA 0.206 4.326 4.120 0.000 0.000 0.225 18 V C 0.516 176.735 176.094 0.208 0.000 1.462 18 V CA 0.420 62.809 62.300 0.149 0.000 1.270 18 V CB 0.251 32.260 31.823 0.310 0.000 1.112 18 V HN 0.005 nan 8.190 nan 0.000 0.479 19 F N -1.827 118.163 119.950 0.068 0.000 2.664 19 F HA 0.752 5.279 4.527 0.001 0.000 0.317 19 F C -0.774 174.832 175.800 -0.324 0.000 1.108 19 F CA -1.382 56.562 58.000 -0.093 0.000 0.957 19 F CB 0.822 39.772 39.000 -0.084 0.000 1.365 19 F HN -0.238 nan 8.300 nan 0.000 0.475 20 c N 2.731 121.297 118.600 -0.056 0.000 2.347 20 c HA 0.538 5.108 4.570 0.000 0.000 0.353 20 c C -2.146 171.946 174.090 0.004 0.000 1.273 20 c CA -1.010 55.219 56.329 -0.166 0.000 1.861 20 c CB 0.141 42.639 42.510 -0.020 0.000 2.420 20 c HN 0.473 nan 8.230 nan 0.000 0.542 21 P HA 0.113 nan 4.420 nan 0.000 0.268 21 P C -0.212 177.201 177.300 0.187 0.000 1.205 21 P CA -0.067 63.120 63.100 0.145 0.000 0.771 21 P CB 0.382 32.182 31.700 0.167 0.000 0.858 22 R N 3.982 124.561 120.500 0.131 0.000 2.606 22 R HA 0.140 4.481 4.340 0.000 0.000 0.276 22 R C 0.655 176.991 176.300 0.059 0.000 1.416 22 R CA 0.045 56.195 56.100 0.083 0.000 1.064 22 R CB -0.443 29.885 30.300 0.047 0.000 1.117 22 R HN 0.644 nan 8.270 nan 0.000 0.543 23 R N 1.043 121.571 120.500 0.048 0.000 2.124 23 R HA 0.004 4.345 4.340 0.000 0.000 0.075 23 R C -1.199 174.929 176.300 -0.286 0.000 0.611 23 R CA -0.258 55.782 56.100 -0.100 0.000 1.541 23 R CB 0.127 30.359 30.300 -0.114 0.000 1.060 23 R HN 0.407 nan 8.270 nan 0.000 0.508 24 Y N 1.743 122.044 120.300 0.001 0.000 2.509 24 Y HA 0.510 5.060 4.550 0.000 0.000 0.341 24 Y C -0.158 175.742 175.900 -0.001 0.000 1.038 24 Y CA -0.851 57.249 58.100 -0.001 0.000 1.089 24 Y CB 1.702 40.157 38.460 -0.008 0.000 1.241 24 Y HN -0.111 nan 8.280 nan 0.000 0.468 25 K N 1.577 122.070 120.400 0.155 0.000 2.110 25 K HA 0.238 4.558 4.320 0.000 0.000 0.263 25 K C -0.688 175.968 176.600 0.092 0.000 0.975 25 K CA -0.752 55.592 56.287 0.096 0.000 0.895 25 K CB 1.106 33.640 32.500 0.057 0.000 1.060 25 K HN 0.785 nan 8.250 nan 0.000 0.448 26 Q N 4.377 124.213 119.800 0.061 0.000 2.281 26 Q HA 0.103 4.444 4.340 0.000 0.000 0.267 26 Q C 0.391 176.411 176.000 0.033 0.000 1.053 26 Q CA 0.017 55.844 55.803 0.040 0.000 0.905 26 Q CB 0.304 29.062 28.738 0.033 0.000 1.195 26 Q HN 0.715 nan 8.270 nan 0.000 0.398 27 I N 0.876 121.463 120.570 0.028 0.000 4.025 27 I HA 0.584 4.755 4.170 0.000 0.000 0.336 27 I C 0.520 176.646 176.117 0.015 0.000 1.390 27 I CA -0.102 61.211 61.300 0.023 0.000 1.099 27 I CB 0.558 38.574 38.000 0.027 0.000 1.049 27 I HN 0.645 nan 8.210 nan 0.000 0.394 28 G N 1.263 110.071 108.800 0.012 0.000 2.398 28 G HA2 0.300 4.260 3.960 0.000 0.000 0.251 28 G HA3 0.300 4.260 3.960 0.000 0.000 0.251 28 G C -0.743 174.160 174.900 0.005 0.000 1.277 28 G CA 0.025 45.130 45.100 0.008 0.000 0.927 28 G HN 0.346 nan 8.290 nan 0.000 0.477 29 T N -3.297 111.258 114.554 0.002 0.000 2.888 29 T HA 0.554 4.904 4.350 0.000 0.000 0.288 29 T C -0.199 174.498 174.700 -0.006 0.000 1.063 29 T CA -0.061 62.038 62.100 -0.000 0.000 1.010 29 T CB 1.726 70.596 68.868 0.003 0.000 1.214 29 T HN 1.123 nan 8.240 nan 0.000 0.533 30 c N 1.248 119.842 118.600 -0.010 0.000 2.557 30 c HA 0.765 5.335 4.570 0.000 0.000 0.281 30 c C 1.929 176.011 174.090 -0.013 0.000 1.490 30 c CA 0.047 56.367 56.329 -0.015 0.000 1.771 30 c CB -1.497 40.997 42.510 -0.026 0.000 2.887 30 c HN 1.365 nan 8.230 nan 0.000 0.527 31 G N 1.547 110.342 108.800 -0.008 0.000 4.655 31 G HA2 -0.300 3.661 3.960 0.000 0.000 0.220 31 G HA3 -0.300 3.661 3.960 0.000 0.000 0.220 31 G C 0.163 175.060 174.900 -0.006 0.000 1.403 31 G CA 0.334 45.430 45.100 -0.007 0.000 0.931 31 G HN 0.536 nan 8.290 nan 0.000 0.654 32 L N 4.561 125.778 121.223 -0.010 0.000 2.540 32 L HA 0.485 4.826 4.340 0.000 0.000 0.276 32 L C -1.705 175.163 176.870 -0.004 0.000 1.212 32 L CA -0.801 54.034 54.840 -0.009 0.000 0.893 32 L CB 0.118 42.168 42.059 -0.015 0.000 1.138 32 L HN 0.231 nan 8.230 nan 0.000 0.491 33 P HA 0.200 nan 4.420 nan 0.000 0.264 33 P C 0.550 177.857 177.300 0.011 0.000 1.193 33 P CA 1.056 64.160 63.100 0.006 0.000 0.763 33 P CB 0.719 32.423 31.700 0.006 0.000 0.810 34 G N 1.750 110.560 108.800 0.017 0.000 2.284 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.230 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.230 34 G C 0.416 175.333 174.900 0.028 0.000 1.021 34 G CA 0.251 45.369 45.100 0.030 0.000 0.619 34 G HN 0.793 nan 8.290 nan 0.000 0.510 35 T N -0.107 114.453 114.554 0.010 0.000 2.868 35 T HA 0.629 4.979 4.350 0.000 0.000 0.292 35 T C -0.234 174.468 174.700 0.004 0.000 1.028 35 T CA 0.023 62.123 62.100 -0.000 0.000 1.059 35 T CB 2.034 70.891 68.868 -0.019 0.000 0.991 35 T HN 0.281 nan 8.240 nan 0.000 0.531 36 K N 0.847 121.246 120.400 -0.002 0.000 2.378 36 K HA 0.442 4.762 4.320 0.000 0.000 0.252 36 K C -1.024 175.561 176.600 -0.025 0.000 0.931 36 K CA -0.618 55.664 56.287 -0.007 0.000 0.794 36 K CB 1.935 34.429 32.500 -0.011 0.000 1.181 36 K HN 0.811 nan 8.250 nan 0.000 0.425 37 c N 3.203 121.791 118.600 -0.020 0.000 2.285 37 c HA 0.558 5.128 4.570 0.000 0.000 0.335 37 c C -0.103 173.972 174.090 -0.026 0.000 1.267 37 c CA -0.216 56.097 56.329 -0.026 0.000 1.762 37 c CB -1.209 41.294 42.510 -0.011 0.000 2.365 37 c HN 0.756 nan 8.230 nan 0.000 0.527 38 c N 5.852 124.415 118.600 -0.061 0.000 2.441 38 c HA 0.727 5.297 4.570 0.000 0.000 0.318 38 c C -0.409 173.723 174.090 0.070 0.000 1.222 38 c CA -0.751 55.551 56.329 -0.044 0.000 1.474 38 c CB 0.700 43.069 42.510 -0.234 0.000 2.125 38 c HN 0.948 nan 8.230 nan 0.000 0.479 39 K N 1.946 122.478 120.400 0.219 0.000 2.464 39 K HA 0.436 4.757 4.320 0.000 0.000 0.253 39 K C -0.886 175.865 176.600 0.253 0.000 0.933 39 K CA -0.554 55.903 56.287 0.282 0.000 0.801 39 K CB 1.182 33.760 32.500 0.128 0.000 1.271 39 K HN 0.649 nan 8.250 nan 0.000 0.430 40 K N 4.056 124.548 120.400 0.153 0.000 2.448 40 K HA 0.090 4.410 4.320 0.000 0.000 0.278 40 K C -1.935 174.654 176.600 -0.018 0.000 1.009 40 K CA -0.994 55.243 56.287 -0.084 0.000 0.995 40 K CB 0.238 32.619 32.500 -0.198 0.000 0.917 40 K HN 0.460 nan 8.250 nan 0.000 0.481 41 P HA 0.000 nan 4.420 nan 0.000 0.000 41 P CA 0.000 63.093 63.100 -0.011 0.000 0.000 41 P CB 0.000 31.690 31.700 -0.016 0.000 0.000