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 2qan_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.790 176.117 -0.546 0.000 1.063 3 I CA 0.000 60.900 61.300 -0.667 0.000 1.566 3 I CB 0.000 37.772 38.000 -0.380 0.000 1.214 4 K N 3.367 123.445 120.400 -0.538 0.000 2.110 4 K HA 0.823 5.143 4.320 -0.000 0.000 0.263 4 K C -0.610 175.840 176.600 -0.250 0.000 0.975 4 K CA -0.824 55.291 56.287 -0.287 0.000 0.895 4 K CB 2.657 35.057 32.500 -0.166 0.000 1.060 4 K HN 0.122 nan 8.250 nan 0.000 0.448 5 V N 3.023 122.866 119.914 -0.118 0.000 2.637 5 V HA 0.223 4.343 4.120 -0.000 0.000 0.274 5 V C 0.296 176.394 176.094 0.008 0.000 1.004 5 V CA -0.626 61.654 62.300 -0.033 0.000 0.894 5 V CB 1.070 32.886 31.823 -0.010 0.000 1.046 5 V HN 0.807 nan 8.190 nan 0.000 0.467 6 R N 2.125 122.641 120.500 0.027 0.000 2.121 6 R HA 0.197 4.537 4.340 -0.000 0.000 0.206 6 R C 0.005 176.348 176.300 0.072 0.000 1.094 6 R CA 0.477 56.595 56.100 0.030 0.000 1.055 6 R CB 0.370 30.680 30.300 0.015 0.000 0.964 6 R HN 0.754 nan 8.270 nan 0.000 0.473 7 E N 2.434 122.707 120.200 0.122 0.000 2.912 7 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 7 E C -0.770 175.920 176.600 0.150 0.000 1.990 7 E CA 0.598 57.145 56.400 0.244 0.000 0.758 7 E CB -1.193 28.767 29.700 0.434 0.000 1.013 7 E HN 0.392 nan 8.360 nan 0.000 0.334 8 N N 2.079 120.833 118.700 0.090 0.000 2.297 8 N HA 0.079 4.819 4.740 -0.000 0.000 0.232 8 N C -0.422 174.978 175.510 -0.182 0.000 1.311 8 N CA 0.921 53.949 53.050 -0.036 0.000 0.897 8 N CB 0.531 39.022 38.487 0.007 0.000 1.137 8 N HN 0.527 nan 8.380 nan 0.000 0.449 9 E N -0.787 119.255 120.200 -0.263 0.000 7.516 9 E HA -0.118 4.232 4.350 -0.000 0.000 0.417 9 E C -2.710 173.318 176.600 -0.953 0.000 0.487 9 E CA -0.176 56.005 56.400 -0.366 0.000 0.890 9 E CB -0.714 28.936 29.700 -0.084 0.000 0.951 9 E HN 0.479 nan 8.360 nan 0.000 0.265 10 P HA 0.297 nan 4.420 nan 0.000 0.265 10 P C -0.425 176.585 177.300 -0.483 0.000 1.193 10 P CA 0.282 63.056 63.100 -0.544 0.000 0.765 10 P CB -0.215 31.353 31.700 -0.221 0.000 0.823 11 F N -0.329 119.624 119.950 0.005 0.000 3.130 11 F HA 0.153 4.680 4.527 -0.000 0.000 0.349 11 F C -0.756 175.048 175.800 0.007 0.000 1.158 11 F CA -1.866 56.137 58.000 0.006 0.000 1.274 11 F CB -1.011 37.993 39.000 0.007 0.000 1.594 11 F HN -0.001 nan 8.300 nan 0.000 0.720 12 D N 2.697 123.230 120.400 0.220 0.000 2.669 12 D HA 0.186 4.826 4.640 -0.000 0.000 0.229 12 D C -0.080 176.300 176.300 0.132 0.000 1.092 12 D CA 0.669 54.757 54.000 0.145 0.000 1.175 12 D CB 0.797 41.646 40.800 0.081 0.000 1.133 12 D HN 0.452 nan 8.370 nan 0.000 0.471 13 V N 0.303 120.322 119.914 0.176 0.000 2.483 13 V HA 0.508 4.628 4.120 -0.000 0.000 0.297 13 V C 0.927 177.077 176.094 0.093 0.000 1.027 13 V CA -0.570 61.779 62.300 0.082 0.000 0.855 13 V CB 1.605 33.414 31.823 -0.023 0.000 0.995 13 V HN 0.272 nan 8.190 nan 0.000 0.424 14 A N 6.437 129.294 122.820 0.062 0.000 1.969 14 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 14 A C 1.484 179.106 177.584 0.063 0.000 1.169 14 A CA 1.120 53.194 52.037 0.061 0.000 0.635 14 A CB -0.334 18.693 19.000 0.045 0.000 0.810 14 A HN 1.466 nan 8.150 nan 0.000 0.445 15 L N -1.630 119.622 121.223 0.047 0.000 3.737 15 L HA -0.227 4.113 4.340 -0.000 0.000 0.418 15 L C 1.311 178.237 176.870 0.093 0.000 1.216 15 L CA 1.192 56.067 54.840 0.059 0.000 0.915 15 L CB -1.703 40.398 42.059 0.071 0.000 1.834 15 L HN 0.587 nan 8.230 nan 0.000 0.943 16 R N 0.204 120.747 120.500 0.072 0.000 2.148 16 R HA -0.005 4.335 4.340 -0.000 0.000 0.223 16 R C 2.047 178.411 176.300 0.106 0.000 1.088 16 R CA 1.203 57.351 56.100 0.080 0.000 0.985 16 R CB -0.005 30.326 30.300 0.052 0.000 0.880 16 R HN 0.448 nan 8.270 nan 0.000 0.451 17 R N -0.589 119.960 120.500 0.082 0.000 2.228 17 R HA -0.233 4.107 4.340 -0.000 0.000 0.259 17 R C 1.866 178.223 176.300 0.095 0.000 1.183 17 R CA 1.487 57.623 56.100 0.061 0.000 1.002 17 R CB -0.856 29.457 30.300 0.021 0.000 0.879 17 R HN 0.255 nan 8.270 nan 0.000 0.467 18 F N 2.199 122.149 119.950 0.000 0.000 2.043 18 F HA -0.244 4.283 4.527 -0.000 0.000 0.297 18 F C 2.102 177.904 175.800 0.003 0.000 1.121 18 F CA 1.758 59.759 58.000 0.002 0.000 1.199 18 F CB -0.292 38.711 39.000 0.005 0.000 0.968 18 F HN -0.104 nan 8.300 nan 0.000 0.478 19 K N -0.326 120.286 120.400 0.353 0.000 2.113 19 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 19 K C 1.561 178.242 176.600 0.135 0.000 1.047 19 K CA 1.693 58.106 56.287 0.211 0.000 0.928 19 K CB -0.304 32.261 32.500 0.107 0.000 0.716 19 K HN 0.116 nan 8.250 nan 0.000 0.446 20 R N 0.762 121.321 120.500 0.098 0.000 2.346 20 R HA 0.012 4.352 4.340 -0.000 0.000 0.208 20 R C 0.747 177.060 176.300 0.022 0.000 1.052 20 R CA 0.641 56.770 56.100 0.049 0.000 1.116 20 R CB -0.085 30.235 30.300 0.033 0.000 1.003 20 R HN 0.199 nan 8.270 nan 0.000 0.482 21 S N -2.932 112.783 115.700 0.025 0.000 3.021 21 S HA 0.228 4.698 4.470 -0.000 0.000 0.252 21 S C 0.566 175.165 174.600 -0.002 0.000 0.996 21 S CA -0.187 57.995 58.200 -0.031 0.000 1.084 21 S CB -0.631 62.488 63.200 -0.135 0.000 1.021 21 S HN 0.339 nan 8.310 nan 0.000 0.566 22 C N -1.072 118.260 119.300 0.053 0.000 3.521 22 C HA 0.421 4.881 4.460 -0.000 0.000 0.110 22 C C 0.714 175.745 174.990 0.068 0.000 2.840 22 C CA -0.124 58.936 59.018 0.070 0.000 0.831 22 C CB -0.560 27.260 27.740 0.133 0.000 1.914 22 C HN 0.301 nan 8.230 nan 0.000 0.592 23 E N 1.971 122.222 120.200 0.085 0.000 4.428 23 E HA 0.228 4.578 4.350 -0.000 0.000 0.575 23 E C 0.473 177.103 176.600 0.050 0.000 0.701 23 E CA 0.357 56.792 56.400 0.059 0.000 3.828 23 E CB -0.418 29.313 29.700 0.053 0.000 2.242 23 E HN 0.628 nan 8.360 nan 0.000 0.355 24 K N -1.042 119.383 120.400 0.041 0.000 1.888 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.330 24 K C 0.348 176.966 176.600 0.029 0.000 1.719 24 K CA 1.101 57.409 56.287 0.034 0.000 0.669 24 K CB -1.400 31.125 32.500 0.041 0.000 0.941 24 K HN 0.547 nan 8.250 nan 0.000 0.795 25 A N -0.392 122.444 122.820 0.026 0.000 2.325 25 A HA 0.367 4.687 4.320 -0.000 0.000 0.283 25 A C 1.756 179.355 177.584 0.026 0.000 1.211 25 A CA 2.530 54.581 52.037 0.023 0.000 0.850 25 A CB -0.992 18.020 19.000 0.021 0.000 1.122 25 A HN 1.794 nan 8.150 nan 0.000 0.515 26 G N -2.563 106.252 108.800 0.025 0.000 2.779 26 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.230 26 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.230 26 G C 1.114 176.033 174.900 0.032 0.000 1.243 26 G CA 1.257 46.373 45.100 0.026 0.000 0.769 26 G HN 1.426 nan 8.290 nan 0.000 0.516 27 V N 0.747 120.680 119.914 0.030 0.000 2.690 27 V HA 0.377 4.497 4.120 -0.000 0.000 0.240 27 V C 2.499 178.611 176.094 0.030 0.000 1.078 27 V CA 1.643 63.963 62.300 0.032 0.000 1.102 27 V CB 0.340 32.181 31.823 0.030 0.000 0.800 27 V HN 0.437 nan 8.190 nan 0.000 0.479 28 L N 0.436 121.674 121.223 0.025 0.000 1.994 28 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 28 L C 2.512 179.391 176.870 0.015 0.000 1.071 28 L CA 2.042 56.892 54.840 0.018 0.000 0.745 28 L CB -0.426 41.643 42.059 0.016 0.000 0.892 28 L HN 0.339 nan 8.230 nan 0.000 0.431 29 A N -0.811 122.020 122.820 0.018 0.000 2.019 29 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 29 A C 2.194 179.790 177.584 0.021 0.000 1.164 29 A CA 1.801 53.847 52.037 0.016 0.000 0.644 29 A CB -0.604 18.409 19.000 0.020 0.000 0.805 29 A HN 0.651 nan 8.150 nan 0.000 0.449 30 E N -0.002 120.220 120.200 0.038 0.000 2.028 30 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 30 E C 1.422 178.040 176.600 0.029 0.000 0.988 30 E CA 1.700 58.141 56.400 0.069 0.000 0.799 30 E CB -0.054 29.700 29.700 0.090 0.000 0.755 30 E HN 0.355 nan 8.360 nan 0.000 0.447 31 V N 1.673 121.595 119.914 0.013 0.000 3.461 31 V HA -0.028 4.092 4.120 -0.000 0.000 0.267 31 V C 2.268 178.341 176.094 -0.035 0.000 1.186 31 V CA 0.732 63.022 62.300 -0.016 0.000 1.154 31 V CB -0.600 31.224 31.823 0.002 0.000 0.802 31 V HN 0.238 nan 8.190 nan 0.000 0.474 32 R N 0.969 121.453 120.500 -0.028 0.000 2.205 32 R HA -0.172 4.168 4.340 -0.000 0.000 0.221 32 R C 2.044 178.315 176.300 -0.049 0.000 1.101 32 R CA 1.750 57.832 56.100 -0.030 0.000 0.869 32 R CB -0.144 30.143 30.300 -0.021 0.000 0.815 32 R HN 0.390 nan 8.270 nan 0.000 0.434 33 R N 0.331 120.788 120.500 -0.071 0.000 3.074 33 R HA -0.011 4.329 4.340 -0.000 0.000 0.193 33 R C 0.830 177.053 176.300 -0.129 0.000 0.992 33 R CA 0.250 56.297 56.100 -0.087 0.000 1.177 33 R CB -0.065 30.179 30.300 -0.093 0.000 0.860 33 R HN 0.358 nan 8.270 nan 0.000 0.490 34 R N 0.351 120.759 120.500 -0.154 0.000 3.325 34 R HA -0.027 4.313 4.340 -0.000 0.000 0.269 34 R C 0.875 176.959 176.300 -0.360 0.000 1.073 34 R CA 0.088 56.079 56.100 -0.182 0.000 1.142 34 R CB -0.011 30.199 30.300 -0.150 0.000 1.050 34 R HN 0.448 nan 8.270 nan 0.000 0.513 35 E N -1.702 118.212 120.200 -0.477 0.000 3.491 35 E HA 0.304 4.654 4.350 -0.000 0.000 0.337 35 E C 0.608 176.487 176.600 -1.201 0.000 0.545 35 E CA -0.286 55.649 56.400 -0.775 0.000 2.130 35 E CB 0.315 29.535 29.700 -0.799 0.000 2.087 35 E HN 0.548 nan 8.360 nan 0.000 0.434 36 F N -3.018 116.371 119.950 -0.935 0.000 1.769 36 F HA 0.056 4.583 4.527 -0.000 0.000 0.246 36 F C 0.410 175.928 175.800 -0.469 0.000 1.187 36 F CA -0.065 57.620 58.000 -0.525 0.000 1.306 36 F CB 0.667 39.511 39.000 -0.260 0.000 1.792 36 F HN 0.397 nan 8.300 nan 0.000 0.401 37 Y N 0.141 120.570 120.300 0.216 0.000 2.884 37 Y HA -0.473 4.077 4.550 -0.000 0.000 0.483 37 Y C 1.621 177.577 175.900 0.092 0.000 1.209 37 Y CA 1.619 59.787 58.100 0.113 0.000 2.681 37 Y CB -1.273 37.230 38.460 0.071 0.000 0.894 37 Y HN 0.362 nan 8.280 nan 0.000 0.529 38 E N -0.465 119.870 120.200 0.224 0.000 2.617 38 E HA 0.206 4.556 4.350 -0.000 0.000 0.208 38 E C 1.074 177.722 176.600 0.080 0.000 0.888 38 E CA 0.444 56.922 56.400 0.131 0.000 1.485 38 E CB -0.227 29.549 29.700 0.127 0.000 1.482 38 E HN 0.267 nan 8.360 nan 0.000 0.813 39 K N 1.611 122.085 120.400 0.125 0.000 2.211 39 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 39 K C -0.849 175.671 176.600 -0.133 0.000 1.047 39 K CA 1.753 58.088 56.287 0.081 0.000 0.935 39 K CB -0.609 32.088 32.500 0.329 0.000 0.728 39 K HN 0.339 nan 8.250 nan 0.000 0.452 40 P HA -0.137 nan 4.420 nan 0.000 0.214 40 P C 1.240 178.436 177.300 -0.173 0.000 1.162 40 P CA 1.668 64.555 63.100 -0.354 0.000 0.871 40 P CB -0.259 31.228 31.700 -0.354 0.000 0.783 41 T N -2.953 111.546 114.554 -0.092 0.000 3.026 41 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 41 T C 1.498 176.169 174.700 -0.048 0.000 1.149 41 T CA 2.009 64.077 62.100 -0.053 0.000 1.088 41 T CB -1.363 67.494 68.868 -0.018 0.000 0.857 41 T HN 0.360 nan 8.240 nan 0.000 0.551 42 T N -1.093 113.427 114.554 -0.058 0.000 3.447 42 T HA 0.252 4.602 4.350 -0.000 0.000 0.218 42 T C 1.611 176.276 174.700 -0.059 0.000 0.972 42 T CA 0.398 62.473 62.100 -0.042 0.000 1.264 42 T CB -0.374 68.484 68.868 -0.017 0.000 1.284 42 T HN 0.160 nan 8.240 nan 0.000 0.361 43 E N 1.399 121.558 120.200 -0.068 0.000 2.147 43 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 43 E C 2.270 178.804 176.600 -0.110 0.000 1.005 43 E CA 1.439 57.794 56.400 -0.075 0.000 0.810 43 E CB -0.189 29.470 29.700 -0.069 0.000 0.736 43 E HN 0.384 nan 8.360 nan 0.000 0.460 44 R N -0.217 120.184 120.500 -0.165 0.000 2.100 44 R HA 0.186 4.526 4.340 -0.000 0.000 0.220 44 R C 1.761 178.000 176.300 -0.103 0.000 1.091 44 R CA 1.019 57.021 56.100 -0.164 0.000 0.986 44 R CB 0.082 30.239 30.300 -0.237 0.000 0.888 44 R HN 0.024 nan 8.270 nan 0.000 0.444 45 K N 0.075 120.423 120.400 -0.087 0.000 2.487 45 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 45 K C 1.100 177.674 176.600 -0.044 0.000 1.027 45 K CA 0.339 56.591 56.287 -0.058 0.000 1.054 45 K CB 0.274 32.745 32.500 -0.048 0.000 0.824 45 K HN 0.063 nan 8.250 nan 0.000 0.510 46 R N -0.392 120.080 120.500 -0.046 0.000 2.312 46 R HA 0.139 4.479 4.340 -0.000 0.000 0.205 46 R C 1.751 178.032 176.300 -0.031 0.000 0.904 46 R CA 0.179 56.259 56.100 -0.033 0.000 1.052 46 R CB 0.337 30.619 30.300 -0.030 0.000 1.014 46 R HN 0.062 nan 8.270 nan 0.000 0.503 47 A N 1.762 124.559 122.820 -0.038 0.000 2.119 47 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 47 A C 1.951 179.519 177.584 -0.027 0.000 1.153 47 A CA 1.199 53.216 52.037 -0.033 0.000 0.692 47 A CB -0.061 18.914 19.000 -0.041 0.000 0.799 47 A HN 0.234 nan 8.150 nan 0.000 0.458 48 K N -0.167 120.217 120.400 -0.027 0.000 2.116 48 K HA 0.297 4.616 4.320 -0.000 0.000 0.203 48 K C 1.748 178.337 176.600 -0.018 0.000 1.052 48 K CA 1.334 57.608 56.287 -0.022 0.000 0.952 48 K CB -0.649 31.837 32.500 -0.022 0.000 0.729 48 K HN 0.123 nan 8.250 nan 0.000 0.446 49 A N 0.987 123.797 122.820 -0.017 0.000 2.131 49 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 49 A C 2.218 179.795 177.584 -0.012 0.000 1.158 49 A CA 1.922 53.950 52.037 -0.014 0.000 0.665 49 A CB -0.743 18.249 19.000 -0.013 0.000 0.795 49 A HN 0.637 nan 8.150 nan 0.000 0.460 50 S N -1.453 114.238 115.700 -0.014 0.000 2.566 50 S HA 0.366 4.836 4.470 -0.000 0.000 0.234 50 S C 2.067 176.659 174.600 -0.012 0.000 1.075 50 S CA 0.871 59.063 58.200 -0.012 0.000 0.926 50 S CB -0.599 62.593 63.200 -0.013 0.000 0.811 50 S HN 0.845 nan 8.310 nan 0.000 0.518 51 A N 1.693 124.504 122.820 -0.015 0.000 2.076 51 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 51 A C 2.279 179.855 177.584 -0.012 0.000 1.160 51 A CA 1.397 53.425 52.037 -0.014 0.000 0.653 51 A CB -1.243 17.747 19.000 -0.017 0.000 0.801 51 A HN 0.683 nan 8.150 nan 0.000 0.455 52 V N -1.267 118.640 119.914 -0.012 0.000 2.453 52 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 52 V C 0.991 177.080 176.094 -0.009 0.000 1.068 52 V CA 2.551 64.845 62.300 -0.010 0.000 1.070 52 V CB -0.380 31.437 31.823 -0.009 0.000 0.664 52 V HN 0.660 nan 8.190 nan 0.000 0.461 53 K N 0.000 120.395 120.400 -0.009 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 53 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543