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 1ifp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSVITDVTG QLTAVQADIT TIGGAIIVLA AVVLGIRWIK AQFF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 Q N 0.255 120.055 119.800 -0.000 0.000 2.181 2 Q HA -0.088 4.241 4.340 -0.018 0.000 0.205 2 Q C 1.559 177.559 176.000 -0.000 0.000 0.980 2 Q CA 2.265 58.068 55.803 -0.000 0.000 0.862 2 Q CB -0.092 28.646 28.738 -0.000 0.000 0.905 2 Q HN 0.753 nan 8.270 nan 0.000 0.429 3 S N 0.252 115.952 115.700 -0.000 0.000 2.380 3 S HA -0.194 4.265 4.470 -0.018 0.000 0.229 3 S C 2.138 176.738 174.600 -0.000 0.000 1.050 3 S CA 1.771 59.971 58.200 -0.000 0.000 1.100 3 S CB -0.648 62.552 63.200 -0.000 0.000 0.984 3 S HN 0.199 nan 8.310 nan 0.000 0.434 4 V N 2.494 122.408 119.914 -0.000 0.000 2.231 4 V HA -0.213 3.896 4.120 -0.018 0.000 0.248 4 V C 2.269 178.363 176.094 -0.000 0.000 1.054 4 V CA 1.664 63.964 62.300 -0.000 0.000 1.015 4 V CB -0.808 31.014 31.823 -0.000 0.000 0.638 4 V HN 0.378 nan 8.190 nan 0.000 0.444 5 I N 0.344 120.914 120.570 -0.000 0.000 2.058 5 I HA -0.231 3.928 4.170 -0.018 0.000 0.235 5 I C 2.604 178.721 176.117 -0.000 0.000 1.053 5 I CA 2.310 63.610 61.300 -0.000 0.000 1.313 5 I CB -2.052 35.947 38.000 -0.000 0.000 1.039 5 I HN 0.316 nan 8.210 nan 0.000 0.396 6 T N 1.060 115.614 114.554 -0.000 0.000 2.822 6 T HA -0.169 4.170 4.350 -0.018 0.000 0.270 6 T C 1.338 176.038 174.700 -0.000 0.000 1.064 6 T CA 1.529 63.629 62.100 -0.000 0.000 1.131 6 T CB -0.264 68.604 68.868 -0.000 0.000 0.858 6 T HN 0.323 nan 8.240 nan 0.000 0.483 7 D N 0.315 120.715 120.400 -0.000 0.000 2.305 7 D HA 0.065 4.694 4.640 -0.018 0.000 0.206 7 D C 2.092 178.391 176.300 -0.000 0.000 0.974 7 D CA 0.341 54.341 54.000 -0.000 0.000 0.871 7 D CB -0.046 40.754 40.800 -0.000 0.000 0.947 7 D HN 0.264 nan 8.370 nan 0.000 0.516 8 V N 1.028 120.942 119.914 -0.000 0.000 2.591 8 V HA -0.134 3.975 4.120 -0.018 0.000 0.249 8 V C 2.370 178.464 176.094 -0.000 0.000 1.053 8 V CA 1.461 63.760 62.300 -0.001 0.000 1.068 8 V CB -0.481 31.341 31.823 -0.001 0.000 0.689 8 V HN 0.182 nan 8.190 nan 0.000 0.462 9 T N 0.653 115.207 114.554 -0.000 0.000 2.737 9 T HA -0.093 4.246 4.350 -0.018 0.000 0.265 9 T C 2.028 176.728 174.700 -0.000 0.000 1.038 9 T CA 1.477 63.577 62.100 -0.000 0.000 1.144 9 T CB -0.695 68.173 68.868 -0.000 0.000 0.866 9 T HN 0.575 nan 8.240 nan 0.000 0.434 10 G N 1.198 109.997 108.800 -0.000 0.000 2.517 10 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.222 10 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.222 10 G C 1.636 176.535 174.900 -0.000 0.000 1.109 10 G CA 0.768 45.868 45.100 -0.000 0.000 0.746 10 G HN 0.351 nan 8.290 nan 0.000 0.576 11 Q N -0.292 119.508 119.800 -0.000 0.000 2.200 11 Q HA 0.241 4.570 4.340 -0.018 0.000 0.197 11 Q C 2.828 178.827 176.000 -0.001 0.000 0.953 11 Q CA 0.148 55.950 55.803 -0.001 0.000 0.851 11 Q CB -0.626 28.111 28.738 -0.001 0.000 0.938 11 Q HN 0.453 nan 8.270 nan 0.000 0.488 12 L N 0.842 122.065 121.223 -0.001 0.000 2.137 12 L HA -0.239 4.090 4.340 -0.018 0.000 0.213 12 L C 2.065 178.934 176.870 -0.001 0.000 1.085 12 L CA 1.494 56.334 54.840 -0.001 0.000 0.760 12 L CB -0.476 41.583 42.059 -0.001 0.000 0.893 12 L HN 0.282 nan 8.230 nan 0.000 0.434 13 T N -0.758 113.796 114.554 -0.000 0.000 2.814 13 T HA -0.013 4.326 4.350 -0.018 0.000 0.254 13 T C 2.013 176.713 174.700 -0.000 0.000 1.037 13 T CA 0.917 63.017 62.100 -0.000 0.000 1.143 13 T CB -0.228 68.640 68.868 -0.000 0.000 0.866 13 T HN 0.410 nan 8.240 nan 0.000 0.431 14 A N 1.106 123.926 122.820 -0.000 0.000 1.958 14 A HA -0.114 4.195 4.320 -0.018 0.000 0.221 14 A C 2.510 180.094 177.584 -0.000 0.000 1.178 14 A CA 1.538 53.575 52.037 -0.000 0.000 0.642 14 A CB -1.156 17.844 19.000 -0.000 0.000 0.816 14 A HN 0.355 nan 8.150 nan 0.000 0.453 15 V N -0.438 119.476 119.914 -0.001 0.000 2.719 15 V HA -0.231 3.878 4.120 -0.018 0.000 0.252 15 V C 2.534 178.628 176.094 -0.001 0.000 1.065 15 V CA 1.797 64.097 62.300 -0.001 0.000 1.086 15 V CB -0.636 31.187 31.823 -0.001 0.000 0.700 15 V HN 0.623 nan 8.190 nan 0.000 0.467 16 Q N 0.004 119.804 119.800 -0.001 0.000 2.014 16 Q HA -0.285 4.044 4.340 -0.018 0.000 0.207 16 Q C 2.485 178.485 176.000 -0.001 0.000 0.993 16 Q CA 2.156 57.959 55.803 -0.001 0.000 0.850 16 Q CB -0.476 28.262 28.738 -0.000 0.000 0.916 16 Q HN 0.654 nan 8.270 nan 0.000 0.417 17 A N 1.719 124.539 122.820 -0.000 0.000 1.927 17 A HA -0.289 4.020 4.320 -0.018 0.000 0.220 17 A C 1.672 179.256 177.584 -0.000 0.000 1.185 17 A CA 2.165 54.202 52.037 -0.000 0.000 0.639 17 A CB -0.703 18.297 19.000 0.000 0.000 0.820 17 A HN 0.377 nan 8.150 nan 0.000 0.451 18 D N 0.016 120.415 120.400 -0.001 0.000 2.097 18 D HA -0.136 4.493 4.640 -0.018 0.000 0.195 18 D C 1.971 178.271 176.300 -0.001 0.000 0.989 18 D CA 1.464 55.464 54.000 -0.001 0.000 0.827 18 D CB -0.463 40.337 40.800 -0.001 0.000 0.966 18 D HN 0.569 nan 8.370 nan 0.000 0.456 19 I N 1.160 121.729 120.570 -0.001 0.000 2.099 19 I HA -0.275 3.884 4.170 -0.018 0.000 0.239 19 I C 2.454 178.570 176.117 -0.002 0.000 1.066 19 I CA 1.350 62.649 61.300 -0.002 0.000 1.324 19 I CB -0.716 37.283 38.000 -0.002 0.000 1.037 19 I HN -0.021 nan 8.210 nan 0.000 0.401 20 T N 0.101 114.655 114.554 -0.001 0.000 2.759 20 T HA -0.172 4.167 4.350 -0.018 0.000 0.269 20 T C 1.850 176.549 174.700 -0.001 0.000 1.042 20 T CA 2.033 64.132 62.100 -0.001 0.000 1.140 20 T CB -0.434 68.434 68.868 -0.000 0.000 0.864 20 T HN 0.409 nan 8.240 nan 0.000 0.455 21 T N 2.124 116.677 114.554 -0.001 0.000 2.788 21 T HA 0.022 4.361 4.350 -0.018 0.000 0.268 21 T C 1.861 176.560 174.700 -0.001 0.000 1.044 21 T CA 0.609 62.708 62.100 -0.000 0.000 1.139 21 T CB -0.177 68.691 68.868 -0.000 0.000 0.867 21 T HN 0.216 nan 8.240 nan 0.000 0.454 22 I N 1.478 122.047 120.570 -0.002 0.000 2.353 22 I HA -0.009 4.150 4.170 -0.018 0.000 0.248 22 I C 2.806 178.922 176.117 -0.003 0.000 1.119 22 I CA 1.022 62.320 61.300 -0.002 0.000 1.417 22 I CB -1.593 36.406 38.000 -0.003 0.000 1.078 22 I HN 0.296 nan 8.210 nan 0.000 0.421 23 G N 0.776 109.574 108.800 -0.003 0.000 2.421 23 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.216 23 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.216 23 G C 1.741 176.640 174.900 -0.003 0.000 1.171 23 G CA 0.854 45.952 45.100 -0.003 0.000 0.775 23 G HN 0.444 nan 8.290 nan 0.000 0.543 24 G N 1.327 110.126 108.800 -0.001 0.000 2.491 24 G HA2 -0.060 3.888 3.960 -0.018 0.000 0.218 24 G HA3 -0.060 3.888 3.960 -0.018 0.000 0.218 24 G C 2.110 177.010 174.900 -0.001 0.000 1.180 24 G CA 1.846 46.946 45.100 -0.000 0.000 0.774 24 G HN 0.717 nan 8.290 nan 0.000 0.562 25 A N 0.656 123.476 122.820 -0.001 0.000 1.917 25 A HA -0.079 4.230 4.320 -0.018 0.000 0.219 25 A C 2.451 180.033 177.584 -0.003 0.000 1.182 25 A CA 1.619 53.655 52.037 -0.001 0.000 0.633 25 A CB -0.410 18.589 19.000 -0.002 0.000 0.819 25 A HN 0.416 nan 8.150 nan 0.000 0.448 26 I N -0.534 120.033 120.570 -0.005 0.000 2.202 26 I HA -0.235 3.924 4.170 -0.018 0.000 0.242 26 I C 2.310 178.422 176.117 -0.008 0.000 1.091 26 I CA 1.279 62.575 61.300 -0.007 0.000 1.368 26 I CB -0.320 37.675 38.000 -0.008 0.000 1.058 26 I HN 0.321 nan 8.210 nan 0.000 0.410 27 I N 0.427 120.993 120.570 -0.006 0.000 2.248 27 I HA -0.284 3.875 4.170 -0.018 0.000 0.248 27 I C 2.399 178.513 176.117 -0.005 0.000 1.107 27 I CA 1.216 62.512 61.300 -0.007 0.000 1.373 27 I CB -0.315 37.683 38.000 -0.004 0.000 1.055 27 I HN 0.069 nan 8.210 nan 0.000 0.418 28 V N 0.715 120.628 119.914 -0.002 0.000 2.688 28 V HA -0.261 3.848 4.120 -0.018 0.000 0.256 28 V C 2.304 178.397 176.094 -0.002 0.000 1.084 28 V CA 1.156 63.456 62.300 0.001 0.000 1.103 28 V CB -0.626 31.198 31.823 0.003 0.000 0.688 28 V HN 0.390 nan 8.190 nan 0.000 0.480 29 L N -0.059 121.159 121.223 -0.007 0.000 2.109 29 L HA -0.021 4.308 4.340 -0.018 0.000 0.207 29 L C 2.704 179.562 176.870 -0.019 0.000 1.086 29 L CA 2.093 56.926 54.840 -0.012 0.000 0.760 29 L CB -1.583 40.467 42.059 -0.014 0.000 0.910 29 L HN 0.405 nan 8.230 nan 0.000 0.437 30 A N 0.237 123.044 122.820 -0.022 0.000 1.855 30 A HA -0.118 4.191 4.320 -0.018 0.000 0.215 30 A C 2.545 180.109 177.584 -0.033 0.000 1.191 30 A CA 1.682 53.699 52.037 -0.033 0.000 0.613 30 A CB -0.674 18.308 19.000 -0.030 0.000 0.829 30 A HN 0.358 nan 8.150 nan 0.000 0.442 31 A N -0.775 122.036 122.820 -0.015 0.000 1.997 31 A HA -0.083 4.226 4.320 -0.018 0.000 0.221 31 A C 2.130 179.716 177.584 0.003 0.000 1.172 31 A CA 2.068 54.105 52.037 0.000 0.000 0.645 31 A CB -0.763 18.244 19.000 0.012 0.000 0.813 31 A HN 0.466 nan 8.150 nan 0.000 0.454 32 V N -0.834 119.077 119.914 -0.004 0.000 3.052 32 V HA -0.095 4.013 4.120 -0.018 0.000 0.254 32 V C 2.373 178.457 176.094 -0.016 0.000 1.100 32 V CA 1.236 63.535 62.300 -0.000 0.000 1.112 32 V CB 0.199 32.023 31.823 0.001 0.000 0.738 32 V HN 0.371 nan 8.190 nan 0.000 0.469 33 V N -0.234 119.658 119.914 -0.038 0.000 2.515 33 V HA -0.165 3.944 4.120 -0.018 0.000 0.250 33 V C 2.163 178.201 176.094 -0.092 0.000 1.058 33 V CA 1.460 63.724 62.300 -0.060 0.000 1.064 33 V CB -0.367 31.416 31.823 -0.067 0.000 0.675 33 V HN 0.421 nan 8.190 nan 0.000 0.461 34 L N 0.199 121.357 121.223 -0.109 0.000 2.478 34 L HA 0.045 4.374 4.340 -0.018 0.000 0.223 34 L C 2.297 179.151 176.870 -0.027 0.000 1.140 34 L CA 1.261 55.989 54.840 -0.187 0.000 0.842 34 L CB -1.000 40.912 42.059 -0.245 0.000 0.953 34 L HN 0.479 nan 8.230 nan 0.000 0.452 35 G N 0.425 109.241 108.800 0.026 0.000 2.456 35 G HA2 -0.153 3.796 3.960 -0.018 0.000 0.213 35 G HA3 -0.153 3.796 3.960 -0.018 0.000 0.213 35 G C 1.538 176.482 174.900 0.074 0.000 1.215 35 G CA 0.138 45.288 45.100 0.084 0.000 0.805 35 G HN 0.200 nan 8.290 nan 0.000 0.537 36 I N 0.442 121.028 120.570 0.025 0.000 2.335 36 I HA -0.157 4.002 4.170 -0.018 0.000 0.251 36 I C 2.958 179.079 176.117 0.007 0.000 1.129 36 I CA 1.020 62.327 61.300 0.011 0.000 1.402 36 I CB -0.020 37.971 38.000 -0.014 0.000 1.069 36 I HN 0.114 nan 8.210 nan 0.000 0.424 37 R N -1.230 119.260 120.500 -0.016 0.000 2.189 37 R HA -0.031 4.298 4.340 -0.018 0.000 0.203 37 R C 1.979 178.320 176.300 0.069 0.000 1.012 37 R CA 0.713 56.795 56.100 -0.031 0.000 1.015 37 R CB -0.256 29.977 30.300 -0.112 0.000 0.938 37 R HN 0.363 nan 8.270 nan 0.000 0.472 38 W N 1.222 122.530 121.300 0.013 0.000 2.402 38 W HA -0.057 4.598 4.660 -0.008 0.000 0.286 38 W C 1.759 178.312 176.519 0.056 0.000 1.221 38 W CA 0.357 57.721 57.345 0.032 0.000 1.257 38 W CB 0.082 29.561 29.460 0.033 0.000 1.120 38 W HN -0.002 nan 8.180 nan 0.000 0.551 39 I N 0.568 121.322 120.570 0.306 0.000 2.179 39 I HA -0.337 3.822 4.170 -0.018 0.000 0.242 39 I C 2.145 178.372 176.117 0.184 0.000 1.088 39 I CA 1.419 62.851 61.300 0.220 0.000 1.357 39 I CB -0.579 37.508 38.000 0.146 0.000 1.051 39 I HN -0.027 nan 8.210 nan 0.000 0.409 40 K N 1.264 121.712 120.400 0.079 0.000 2.009 40 K HA -0.195 4.114 4.320 -0.018 0.000 0.210 40 K C 2.315 179.052 176.600 0.230 0.000 1.049 40 K CA 1.666 57.964 56.287 0.019 0.000 0.929 40 K CB -0.487 32.009 32.500 -0.008 0.000 0.714 40 K HN 0.300 nan 8.250 nan 0.000 0.440 41 A N 2.171 125.132 122.820 0.235 0.000 1.903 41 A HA -0.283 4.026 4.320 -0.018 0.000 0.219 41 A C 2.178 179.970 177.584 0.346 0.000 1.191 41 A CA 1.804 54.008 52.037 0.279 0.000 0.638 41 A CB -0.654 18.527 19.000 0.302 0.000 0.823 41 A HN 0.314 nan 8.150 nan 0.000 0.451 42 Q N -1.477 118.531 119.800 0.346 0.000 2.268 42 Q HA -0.218 4.111 4.340 -0.018 0.000 0.210 42 Q C 1.855 178.030 176.000 0.290 0.000 0.988 42 Q CA 1.497 57.472 55.803 0.287 0.000 0.883 42 Q CB -0.495 28.396 28.738 0.256 0.000 0.911 42 Q HN 0.742 nan 8.270 nan 0.000 0.430 43 F N -0.460 119.567 119.950 0.129 0.000 2.098 43 F HA -0.044 4.473 4.527 -0.018 0.000 0.294 43 F C 1.328 177.114 175.800 -0.022 0.000 1.107 43 F CA 0.321 58.342 58.000 0.036 0.000 1.234 43 F CB -0.732 38.286 39.000 0.030 0.000 1.002 43 F HN -0.082 nan 8.300 nan 0.000 0.472 44 F N 0.000 120.092 119.950 0.236 0.000 0.000 44 F HA 0.000 4.520 4.527 -0.011 0.000 0.000 44 F CA 0.000 58.080 58.000 0.133 0.000 0.000 44 F CB 0.000 39.068 39.000 0.113 0.000 0.000 44 F HN 0.000 nan 8.300 nan 0.000 0.000