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 3f1h_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRK 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.071 122.478 120.400 0.012 0.000 2.278 2 K HA 0.363 4.683 4.320 -0.000 0.000 0.289 2 K C -0.385 176.227 176.600 0.020 0.000 1.080 2 K CA -0.600 55.694 56.287 0.012 0.000 0.934 2 K CB 0.264 32.766 32.500 0.004 0.000 1.093 2 K HN 0.319 nan 8.250 nan 0.000 0.459 3 R N 0.771 121.289 120.500 0.031 0.000 2.896 3 R HA -0.004 4.336 4.340 -0.000 0.000 0.283 3 R C 1.721 178.057 176.300 0.060 0.000 1.201 3 R CA 0.062 56.192 56.100 0.050 0.000 1.178 3 R CB 0.031 30.372 30.300 0.069 0.000 1.152 3 R HN 0.636 nan 8.270 nan 0.000 0.590 4 T N -0.807 113.804 114.554 0.095 0.000 2.894 4 T HA -0.036 4.314 4.350 -0.000 0.000 0.258 4 T C 0.257 175.059 174.700 0.170 0.000 1.043 4 T CA 0.148 62.317 62.100 0.114 0.000 1.141 4 T CB 0.042 68.983 68.868 0.121 0.000 0.873 4 T HN 0.508 nan 8.240 nan 0.000 0.449 5 W N 3.659 124.965 121.300 0.010 0.000 2.433 5 W HA 0.359 5.019 4.660 0.000 0.000 0.331 5 W C -1.203 175.324 176.519 0.013 0.000 1.110 5 W CA -0.829 56.523 57.345 0.012 0.000 1.450 5 W CB 0.368 29.833 29.460 0.008 0.000 1.348 5 W HN 0.215 nan 8.180 nan 0.000 0.415 6 Q N 6.806 126.233 119.800 -0.622 0.000 2.462 6 Q HA 0.290 4.630 4.340 -0.000 0.000 0.247 6 Q C -2.023 173.429 176.000 -0.913 0.000 1.044 6 Q CA -1.889 53.557 55.803 -0.595 0.000 0.803 6 Q CB 1.014 29.571 28.738 -0.302 0.000 1.190 6 Q HN 0.334 nan 8.270 nan 0.000 0.507 7 P HA 0.096 nan 4.420 nan 0.000 0.267 7 P C -0.489 176.599 177.300 -0.354 0.000 1.200 7 P CA 0.055 62.738 63.100 -0.696 0.000 0.772 7 P CB 0.538 32.121 31.700 -0.195 0.000 0.855 8 N N 0.435 118.995 118.700 -0.233 0.000 2.777 8 N HA 0.133 4.873 4.740 -0.000 0.000 0.260 8 N C 0.579 176.069 175.510 -0.034 0.000 1.113 8 N CA -0.584 52.396 53.050 -0.116 0.000 0.996 8 N CB 0.789 39.197 38.487 -0.132 0.000 1.584 8 N HN 0.019 nan 8.380 nan 0.000 0.573 9 R N 1.445 121.945 120.500 0.000 0.000 2.075 9 R HA -0.058 4.281 4.340 -0.000 0.000 0.232 9 R C 2.056 178.379 176.300 0.038 0.000 1.126 9 R CA 1.239 57.362 56.100 0.038 0.000 0.963 9 R CB -0.031 30.291 30.300 0.036 0.000 0.858 9 R HN 0.535 nan 8.270 nan 0.000 0.435 10 R N 1.170 121.679 120.500 0.015 0.000 2.062 10 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 10 R C 2.135 178.445 176.300 0.016 0.000 1.136 10 R CA 1.824 57.932 56.100 0.015 0.000 0.948 10 R CB -0.076 30.225 30.300 0.002 0.000 0.845 10 R HN -0.114 nan 8.270 nan 0.000 0.430 11 K N 0.841 121.241 120.400 -0.000 0.000 2.034 11 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 11 K C 2.091 178.710 176.600 0.031 0.000 1.051 11 K CA 2.185 58.470 56.287 -0.004 0.000 0.931 11 K CB -0.346 32.137 32.500 -0.029 0.000 0.715 11 K HN 0.138 nan 8.250 nan 0.000 0.446 12 R N -0.448 120.105 120.500 0.087 0.000 2.082 12 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 12 R C 2.211 178.606 176.300 0.158 0.000 1.136 12 R CA 1.803 58.021 56.100 0.197 0.000 0.935 12 R CB -0.683 29.759 30.300 0.236 0.000 0.842 12 R HN 0.336 nan 8.270 nan 0.000 0.430 13 A N 0.577 123.463 122.820 0.110 0.000 1.902 13 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 13 A C 2.072 179.695 177.584 0.066 0.000 1.181 13 A CA 1.790 53.885 52.037 0.097 0.000 0.623 13 A CB -0.416 18.629 19.000 0.076 0.000 0.818 13 A HN 0.282 nan 8.150 nan 0.000 0.443 14 K N -1.085 119.336 120.400 0.035 0.000 2.283 14 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 14 K C 1.790 178.375 176.600 -0.026 0.000 1.048 14 K CA 1.813 58.105 56.287 0.009 0.000 0.948 14 K CB -0.188 32.311 32.500 -0.002 0.000 0.742 14 K HN 0.484 nan 8.250 nan 0.000 0.458 15 T N -1.221 113.293 114.554 -0.066 0.000 3.053 15 T HA 0.079 4.428 4.350 -0.000 0.000 0.236 15 T C 0.907 175.448 174.700 -0.264 0.000 0.996 15 T CA 0.514 62.481 62.100 -0.222 0.000 1.185 15 T CB -0.036 68.592 68.868 -0.400 0.000 0.892 15 T HN 0.251 nan 8.240 nan 0.000 0.432 16 H N 0.482 119.585 119.070 0.057 0.000 2.586 16 H HA 0.369 4.925 4.556 -0.000 0.000 0.273 16 H C 1.322 176.682 175.328 0.054 0.000 0.997 16 H CA -0.217 55.861 56.048 0.050 0.000 1.177 16 H CB -0.146 29.652 29.762 0.060 0.000 1.471 16 H HN 0.296 nan 8.280 nan 0.000 0.538 17 G N 0.203 109.092 108.800 0.149 0.000 2.690 17 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.239 17 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.239 17 G C 0.768 175.766 174.900 0.163 0.000 1.233 17 G CA -0.414 44.779 45.100 0.155 0.000 0.847 17 G HN 0.300 nan 8.290 nan 0.000 0.588 18 F N 0.786 120.767 119.950 0.051 0.000 2.095 18 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 18 F C 2.796 178.614 175.800 0.031 0.000 1.104 18 F CA 1.658 59.682 58.000 0.040 0.000 1.232 18 F CB 0.186 39.206 39.000 0.034 0.000 0.987 18 F HN 0.266 nan 8.300 nan 0.000 0.475 19 R N 0.953 121.699 120.500 0.410 0.000 2.082 19 R HA -0.158 4.181 4.340 -0.000 0.000 0.234 19 R C 2.470 178.838 176.300 0.114 0.000 1.136 19 R CA 1.415 57.680 56.100 0.275 0.000 0.935 19 R CB -1.719 28.682 30.300 0.170 0.000 0.842 19 R HN 0.450 nan 8.270 nan 0.000 0.430 20 A N 1.881 124.747 122.820 0.077 0.000 1.859 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 20 A C 2.163 179.741 177.584 -0.010 0.000 1.198 20 A CA 1.596 53.648 52.037 0.026 0.000 0.629 20 A CB -0.511 18.498 19.000 0.015 0.000 0.830 20 A HN 0.199 nan 8.150 nan 0.000 0.446 21 R N -1.171 119.307 120.500 -0.037 0.000 2.261 21 R HA -0.098 4.242 4.340 -0.000 0.000 0.236 21 R C 1.721 177.942 176.300 -0.133 0.000 1.141 21 R CA 1.211 57.257 56.100 -0.091 0.000 1.001 21 R CB -0.405 29.810 30.300 -0.142 0.000 0.866 21 R HN 0.527 nan 8.270 nan 0.000 0.468 22 M N -0.973 118.548 119.600 -0.133 0.000 2.501 22 M HA 0.010 4.490 4.480 -0.000 0.000 0.261 22 M C 1.999 178.278 176.300 -0.035 0.000 1.129 22 M CA 0.572 55.804 55.300 -0.113 0.000 1.126 22 M CB -0.250 32.300 32.600 -0.084 0.000 1.359 22 M HN 0.044 nan 8.290 nan 0.000 0.471 23 R N -0.116 120.376 120.500 -0.014 0.000 2.090 23 R HA -0.056 4.284 4.340 -0.000 0.000 0.228 23 R C 0.922 177.218 176.300 -0.008 0.000 1.110 23 R CA 1.082 57.182 56.100 0.000 0.000 0.973 23 R CB 0.095 30.399 30.300 0.007 0.000 0.869 23 R HN 0.235 nan 8.270 nan 0.000 0.440 24 T N -0.100 114.444 114.554 -0.016 0.000 2.907 24 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 24 T C -1.792 172.896 174.700 -0.020 0.000 1.004 24 T CA -2.263 59.828 62.100 -0.015 0.000 1.063 24 T CB 1.755 70.614 68.868 -0.014 0.000 0.992 24 T HN 0.004 nan 8.240 nan 0.000 0.483 25 P HA 0.069 nan 4.420 nan 0.000 0.223 25 P C 1.459 178.749 177.300 -0.017 0.000 1.151 25 P CA 0.847 63.938 63.100 -0.015 0.000 0.787 25 P CB -0.215 31.479 31.700 -0.009 0.000 0.788 26 G N 0.698 109.489 108.800 -0.015 0.000 2.404 26 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.214 26 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.214 26 G C 1.859 176.746 174.900 -0.022 0.000 1.189 26 G CA 0.847 45.938 45.100 -0.015 0.000 0.789 26 G HN 0.325 nan 8.290 nan 0.000 0.533 27 G N 0.859 109.642 108.800 -0.028 0.000 2.586 27 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 27 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 27 G C 1.887 176.747 174.900 -0.067 0.000 1.216 27 G CA 1.045 46.118 45.100 -0.045 0.000 0.786 27 G HN 0.435 nan 8.290 nan 0.000 0.583 28 R N -0.076 120.384 120.500 -0.068 0.000 2.133 28 R HA -0.105 4.235 4.340 -0.000 0.000 0.247 28 R C 2.623 178.890 176.300 -0.055 0.000 1.151 28 R CA 1.355 57.410 56.100 -0.074 0.000 0.971 28 R CB -0.164 30.106 30.300 -0.050 0.000 0.866 28 R HN 0.172 nan 8.270 nan 0.000 0.447 29 K N 0.359 120.736 120.400 -0.037 0.000 2.057 29 K HA -0.072 4.248 4.320 -0.000 0.000 0.206 29 K C 2.118 178.702 176.600 -0.027 0.000 1.050 29 K CA 0.967 57.238 56.287 -0.026 0.000 0.935 29 K CB -0.338 32.151 32.500 -0.017 0.000 0.715 29 K HN 0.066 nan 8.250 nan 0.000 0.439 30 V N 2.087 121.982 119.914 -0.032 0.000 2.287 30 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 30 V C 2.505 178.576 176.094 -0.039 0.000 1.053 30 V CA 1.340 63.622 62.300 -0.029 0.000 1.027 30 V CB -0.492 31.315 31.823 -0.026 0.000 0.646 30 V HN 0.173 nan 8.190 nan 0.000 0.447 31 L N 0.263 121.444 121.223 -0.069 0.000 1.990 31 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 31 L C 2.525 179.373 176.870 -0.037 0.000 1.072 31 L CA 2.598 57.389 54.840 -0.080 0.000 0.755 31 L CB -1.317 40.651 42.059 -0.152 0.000 0.889 31 L HN 0.473 nan 8.230 nan 0.000 0.432 32 K N -0.135 120.246 120.400 -0.032 0.000 2.032 32 K HA -0.214 4.105 4.320 -0.000 0.000 0.209 32 K C 2.247 178.845 176.600 -0.004 0.000 1.048 32 K CA 1.476 57.756 56.287 -0.013 0.000 0.927 32 K CB -0.027 32.466 32.500 -0.011 0.000 0.712 32 K HN 0.166 nan 8.250 nan 0.000 0.441 33 R N -0.132 120.363 120.500 -0.008 0.000 2.073 33 R HA -0.058 4.282 4.340 -0.000 0.000 0.234 33 R C 2.442 178.744 176.300 0.003 0.000 1.134 33 R CA 1.344 57.442 56.100 -0.003 0.000 0.952 33 R CB -0.138 30.158 30.300 -0.007 0.000 0.850 33 R HN 0.114 nan 8.270 nan 0.000 0.433 34 R N 0.530 121.031 120.500 0.003 0.000 2.081 34 R HA -0.076 4.264 4.340 -0.000 0.000 0.235 34 R C 2.159 178.478 176.300 0.033 0.000 1.131 34 R CA 1.325 57.434 56.100 0.015 0.000 0.960 34 R CB -0.528 29.781 30.300 0.014 0.000 0.856 34 R HN 0.288 nan 8.270 nan 0.000 0.436 35 R N 0.172 120.690 120.500 0.029 0.000 2.066 35 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 35 R C 2.350 178.673 176.300 0.039 0.000 1.131 35 R CA 1.183 57.307 56.100 0.041 0.000 0.955 35 R CB -0.233 30.087 30.300 0.034 0.000 0.851 35 R HN 0.342 nan 8.270 nan 0.000 0.432 36 Q N 1.006 120.821 119.800 0.026 0.000 2.030 36 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 36 Q C 2.077 178.093 176.000 0.027 0.000 0.986 36 Q CA 1.671 57.488 55.803 0.023 0.000 0.843 36 Q CB -0.003 28.744 28.738 0.014 0.000 0.904 36 Q HN 0.119 nan 8.270 nan 0.000 0.420 37 K N -0.763 119.651 120.400 0.024 0.000 2.280 37 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 37 K C 0.559 177.184 176.600 0.042 0.000 1.047 37 K CA 1.090 57.391 56.287 0.022 0.000 0.942 37 K CB -0.140 32.366 32.500 0.010 0.000 0.739 37 K HN 0.463 nan 8.250 nan 0.000 0.457 38 G N 1.626 110.464 108.800 0.063 0.000 2.171 38 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 38 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 38 G C -0.375 174.626 174.900 0.169 0.000 1.039 38 G CA -0.084 45.081 45.100 0.109 0.000 0.759 38 G HN 0.246 nan 8.290 nan 0.000 0.501 39 R N -1.298 119.279 120.500 0.127 0.000 2.734 39 R HA 0.135 4.475 4.340 -0.000 0.000 0.266 39 R C 0.969 177.458 176.300 0.315 0.000 1.044 39 R CA 0.040 56.225 56.100 0.141 0.000 1.128 39 R CB 0.237 30.580 30.300 0.072 0.000 1.010 39 R HN 0.322 nan 8.270 nan 0.000 0.461 40 W N 1.383 122.686 121.300 0.006 0.000 2.905 40 W HA 0.071 4.731 4.660 -0.000 0.000 0.251 40 W C 0.283 176.812 176.519 0.017 0.000 1.305 40 W CA 0.144 57.495 57.345 0.010 0.000 1.465 40 W CB 0.087 29.550 29.460 0.005 0.000 1.122 40 W HN 0.259 nan 8.180 nan 0.000 0.659 41 R N 0.437 121.074 120.500 0.228 0.000 2.575 41 R HA 0.220 4.560 4.340 -0.000 0.000 0.292 41 R C 0.694 177.060 176.300 0.110 0.000 1.246 41 R CA -0.342 55.847 56.100 0.149 0.000 0.973 41 R CB 0.709 31.083 30.300 0.122 0.000 1.187 41 R HN -0.085 nan 8.270 nan 0.000 0.478 42 L N 0.496 121.789 121.223 0.116 0.000 2.549 42 L HA -0.025 4.315 4.340 -0.000 0.000 0.230 42 L C 0.688 177.603 176.870 0.075 0.000 1.162 42 L CA 1.116 56.009 54.840 0.087 0.000 0.834 42 L CB -0.166 41.956 42.059 0.104 0.000 0.947 42 L HN 0.544 nan 8.230 nan 0.000 0.452 43 T N -1.689 112.924 114.554 0.098 0.000 2.977 43 T HA 0.329 4.679 4.350 -0.000 0.000 0.345 43 T C -2.639 172.118 174.700 0.094 0.000 1.562 43 T CA -1.003 61.158 62.100 0.102 0.000 1.090 43 T CB 1.594 70.559 68.868 0.162 0.000 1.383 43 T HN -0.279 nan 8.240 nan 0.000 0.484 44 P HA 0.437 nan 4.420 nan 0.000 0.266 44 P C -0.814 176.537 177.300 0.085 0.000 1.193 44 P CA -0.232 62.905 63.100 0.063 0.000 0.770 44 P CB 0.296 32.035 31.700 0.064 0.000 0.836 45 A N 2.169 125.032 122.820 0.072 0.000 2.272 45 A HA 0.650 4.969 4.320 -0.000 0.000 0.275 45 A C -0.406 177.225 177.584 0.080 0.000 1.096 45 A CA -0.242 51.839 52.037 0.073 0.000 0.822 45 A CB 0.580 19.617 19.000 0.062 0.000 1.088 45 A HN 0.385 nan 8.150 nan 0.000 0.495 46 V N 0.168 120.124 119.914 0.070 0.000 3.204 46 V HA 0.407 4.527 4.120 -0.000 0.000 0.298 46 V C 0.074 176.200 176.094 0.054 0.000 1.328 46 V CA -0.817 61.526 62.300 0.071 0.000 1.035 46 V CB 2.035 33.903 31.823 0.075 0.000 1.095 46 V HN 1.043 nan 8.190 nan 0.000 0.442 47 R N 0.590 121.120 120.500 0.051 0.000 1.866 47 R HA 0.455 4.795 4.340 -0.000 0.000 0.115 47 R C 0.381 176.700 176.300 0.031 0.000 1.738 47 R CA -0.672 55.451 56.100 0.039 0.000 1.723 47 R CB -0.112 30.211 30.300 0.039 0.000 1.274 47 R HN 0.600 nan 8.270 nan 0.000 0.535 48 K N 0.000 120.416 120.400 0.027 0.000 2.780 48 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 48 K CA 0.000 56.299 56.287 0.020 0.000 0.838 48 K CB 0.000 32.510 32.500 0.017 0.000 1.064 48 K HN 0.000 nan 8.250 nan 0.000 0.543