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 2bx9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 V N 0.801 120.711 119.914 -0.007 0.000 2.261 2 V HA -0.019 4.101 4.120 -0.000 0.000 0.246 2 V C 1.062 177.150 176.094 -0.009 0.000 1.047 2 V CA 1.494 63.789 62.300 -0.009 0.000 1.015 2 V CB -0.388 31.428 31.823 -0.011 0.000 0.642 2 V HN 0.698 nan 8.190 nan 0.000 0.446 3 I N 0.635 121.200 120.570 -0.009 0.000 2.390 3 I HA 0.569 4.739 4.170 -0.000 0.000 0.283 3 I C 0.151 176.263 176.117 -0.008 0.000 1.016 3 I CA -0.299 60.995 61.300 -0.009 0.000 1.151 3 I CB 1.162 39.156 38.000 -0.010 0.000 1.293 3 I HN 0.177 nan 8.210 nan 0.000 0.458 4 A N 4.340 127.156 122.820 -0.008 0.000 2.242 4 A HA 0.481 4.801 4.320 -0.000 0.000 0.304 4 A C 1.235 178.812 177.584 -0.010 0.000 1.100 4 A CA -0.281 51.751 52.037 -0.008 0.000 0.860 4 A CB 0.490 19.485 19.000 -0.007 0.000 1.168 4 A HN 0.687 nan 8.150 nan 0.000 0.503 5 T N 0.264 114.811 114.554 -0.011 0.000 2.720 5 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 5 T C 1.014 175.703 174.700 -0.018 0.000 1.037 5 T CA 2.094 64.185 62.100 -0.015 0.000 1.144 5 T CB -0.364 68.496 68.868 -0.014 0.000 0.864 5 T HN 0.660 nan 8.240 nan 0.000 0.444 6 D N 1.010 121.401 120.400 -0.014 0.000 2.351 6 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 6 D C 1.570 177.862 176.300 -0.014 0.000 0.968 6 D CA 0.630 54.622 54.000 -0.014 0.000 0.899 6 D CB -0.250 40.544 40.800 -0.010 0.000 0.907 6 D HN 0.338 nan 8.370 nan 0.000 0.514 7 D N -0.813 119.579 120.400 -0.014 0.000 2.323 7 D HA 0.051 4.691 4.640 -0.000 0.000 0.209 7 D C 1.950 178.239 176.300 -0.018 0.000 0.973 7 D CA 0.229 54.222 54.000 -0.012 0.000 0.874 7 D CB 0.481 41.275 40.800 -0.010 0.000 0.930 7 D HN 0.285 nan 8.370 nan 0.000 0.521 8 L N -0.133 121.074 121.223 -0.026 0.000 2.388 8 L HA 0.211 4.551 4.340 -0.000 0.000 0.209 8 L C 0.177 177.006 176.870 -0.067 0.000 1.061 8 L CA 0.436 55.250 54.840 -0.042 0.000 0.834 8 L CB 0.399 42.435 42.059 -0.038 0.000 1.029 8 L HN -0.193 nan 8.230 nan 0.000 0.473 9 E N -0.539 119.628 120.200 -0.055 0.000 2.340 9 E HA 0.461 4.811 4.350 -0.000 0.000 0.273 9 E C -1.354 175.222 176.600 -0.039 0.000 0.891 9 E CA -0.714 55.649 56.400 -0.063 0.000 0.757 9 E CB 2.947 32.609 29.700 -0.062 0.000 1.231 9 E HN -0.271 nan 8.360 nan 0.000 0.439 10 V N 1.545 121.437 119.914 -0.035 0.000 2.407 10 V HA 0.450 4.570 4.120 -0.000 0.000 0.278 10 V C 0.294 176.377 176.094 -0.018 0.000 1.037 10 V CA -0.869 61.419 62.300 -0.020 0.000 0.900 10 V CB 1.169 32.984 31.823 -0.012 0.000 0.983 10 V HN 0.859 nan 8.190 nan 0.000 0.459 11 A N 3.826 126.638 122.820 -0.014 0.000 2.545 11 A HA 0.097 4.417 4.320 -0.000 0.000 0.253 11 A C 0.658 178.238 177.584 -0.007 0.000 1.074 11 A CA 0.073 52.103 52.037 -0.011 0.000 0.760 11 A CB -0.338 18.658 19.000 -0.008 0.000 1.005 11 A HN 1.176 nan 8.150 nan 0.000 0.506 12 C N 7.127 126.423 119.300 -0.007 0.000 2.662 12 C HA 0.257 4.717 4.460 -0.000 0.000 0.402 12 C C -0.262 174.728 174.990 -0.001 0.000 1.397 12 C CA -0.872 58.145 59.018 -0.003 0.000 1.575 12 C CB -0.362 27.377 27.740 -0.002 0.000 2.406 12 C HN 0.755 nan 8.230 nan 0.000 0.609 13 P HA -0.077 nan 4.420 nan 0.000 0.229 13 P C 1.264 178.565 177.300 0.001 0.000 1.160 13 P CA 1.189 64.289 63.100 0.001 0.000 0.777 13 P CB 0.042 31.743 31.700 0.002 0.000 0.814 14 K N 0.385 120.786 120.400 0.002 0.000 2.103 14 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 14 K C 1.595 178.196 176.600 0.002 0.000 1.052 14 K CA 1.691 57.979 56.287 0.002 0.000 0.945 14 K CB -0.107 32.395 32.500 0.004 0.000 0.722 14 K HN 0.256 nan 8.250 nan 0.000 0.443 15 C N -0.646 118.655 119.300 0.001 0.000 3.243 15 C HA 0.419 4.879 4.460 -0.000 0.000 0.286 15 C C -0.190 174.799 174.990 -0.000 0.000 1.373 15 C CA -0.598 58.420 59.018 0.000 0.000 1.749 15 C CB -0.561 27.180 27.740 0.001 0.000 2.313 15 C HN 0.483 nan 8.230 nan 0.000 0.644 16 E N 0.901 121.100 120.200 -0.001 0.000 2.440 16 E HA -0.284 4.066 4.350 -0.000 0.000 0.246 16 E C 0.780 177.378 176.600 -0.003 0.000 1.165 16 E CA 0.837 57.236 56.400 -0.002 0.000 0.726 16 E CB -1.243 28.456 29.700 -0.001 0.000 1.271 16 E HN 0.787 nan 8.360 nan 0.000 0.397 17 R N -3.028 117.470 120.500 -0.003 0.000 3.728 17 R HA -0.327 4.013 4.340 -0.000 0.000 0.478 17 R C 1.249 177.547 176.300 -0.004 0.000 0.932 17 R CA 1.073 57.170 56.100 -0.004 0.000 1.317 17 R CB -1.646 28.650 30.300 -0.006 0.000 1.987 17 R HN 0.424 nan 8.270 nan 0.000 0.509 18 A N -0.160 122.658 122.820 -0.002 0.000 1.970 18 A HA 0.313 4.633 4.320 -0.000 0.000 0.216 18 A C 1.806 179.389 177.584 -0.001 0.000 1.170 18 A CA 1.892 53.928 52.037 -0.002 0.000 0.645 18 A CB -0.209 18.791 19.000 -0.001 0.000 0.816 18 A HN 1.179 nan 8.150 nan 0.000 0.447 19 G N -1.475 107.324 108.800 -0.001 0.000 2.179 19 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 19 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 19 G C 0.056 174.957 174.900 0.001 0.000 0.977 19 G CA 0.654 45.754 45.100 0.000 0.000 0.641 19 G HN 0.723 nan 8.290 nan 0.000 0.533 20 E N -0.009 120.192 120.200 0.001 0.000 2.275 20 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 20 E C -0.060 176.540 176.600 0.001 0.000 0.882 20 E CA -1.055 55.346 56.400 0.001 0.000 0.758 20 E CB 1.457 31.158 29.700 0.001 0.000 1.195 20 E HN 0.577 nan 8.360 nan 0.000 0.419 21 I N 0.984 121.555 120.570 0.002 0.000 2.362 21 I HA 0.459 4.629 4.170 -0.000 0.000 0.289 21 I C -0.235 175.883 176.117 0.002 0.000 0.994 21 I CA -0.769 60.532 61.300 0.002 0.000 1.158 21 I CB 1.582 39.583 38.000 0.002 0.000 1.315 21 I HN 0.459 nan 8.210 nan 0.000 0.451 22 E N 4.920 125.121 120.200 0.001 0.000 2.199 22 E HA -0.286 4.064 4.350 -0.000 0.000 0.208 22 E C 1.188 177.789 176.600 0.001 0.000 1.310 22 E CA 1.208 57.609 56.400 0.001 0.000 0.709 22 E CB -1.344 28.357 29.700 0.001 0.000 1.127 22 E HN 1.360 nan 8.360 nan 0.000 0.354 23 G N -0.933 107.867 108.800 0.001 0.000 2.284 23 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.247 23 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.247 23 G C 0.530 175.431 174.900 0.002 0.000 1.012 23 G CA 0.578 45.679 45.100 0.001 0.000 0.618 23 G HN 0.386 nan 8.290 nan 0.000 0.521 24 T N 4.055 118.610 114.554 0.002 0.000 2.845 24 T HA 0.538 4.888 4.350 -0.000 0.000 0.288 24 T C -2.414 172.288 174.700 0.003 0.000 0.980 24 T CA -0.802 61.299 62.100 0.002 0.000 1.071 24 T CB 1.932 70.802 68.868 0.002 0.000 0.941 24 T HN 0.070 nan 8.240 nan 0.000 0.487 25 P HA 0.052 nan 4.420 nan 0.000 0.260 25 P C 0.030 177.333 177.300 0.004 0.000 1.185 25 P CA -0.463 62.639 63.100 0.004 0.000 0.763 25 P CB -0.096 31.606 31.700 0.004 0.000 0.776 26 C N 7.930 127.233 119.300 0.004 0.000 2.629 26 C HA 0.216 4.676 4.460 -0.000 0.000 0.410 26 C C -0.724 174.270 174.990 0.006 0.000 1.339 26 C CA -1.530 57.491 59.018 0.004 0.000 1.810 26 C CB -0.377 27.365 27.740 0.004 0.000 2.549 26 C HN 0.527 nan 8.230 nan 0.000 0.589 27 P HA 0.072 nan 4.420 nan 0.000 0.236 27 P C 0.865 178.171 177.300 0.011 0.000 1.177 27 P CA 1.222 64.327 63.100 0.008 0.000 0.773 27 P CB 0.073 31.777 31.700 0.007 0.000 0.878 28 A N -0.420 122.406 122.820 0.010 0.000 2.195 28 A HA 0.075 4.395 4.320 -0.000 0.000 0.210 28 A C 1.994 179.586 177.584 0.013 0.000 1.165 28 A CA 1.071 53.115 52.037 0.011 0.000 0.806 28 A CB -0.976 18.029 19.000 0.009 0.000 0.847 28 A HN 0.440 nan 8.150 nan 0.000 0.482 29 C N -4.833 114.474 119.300 0.011 0.000 4.111 29 C HA 0.460 4.920 4.460 -0.000 0.000 0.443 29 C C 0.724 175.721 174.990 0.013 0.000 1.586 29 C CA 0.358 59.382 59.018 0.011 0.000 2.085 29 C CB -0.350 27.393 27.740 0.004 0.000 3.126 29 C HN 0.745 nan 8.230 nan 0.000 0.684 30 S N 0.964 116.672 115.700 0.012 0.000 3.886 30 S HA 0.132 4.602 4.470 -0.000 0.000 0.398 30 S C 1.337 175.943 174.600 0.009 0.000 0.931 30 S CA 1.018 59.226 58.200 0.012 0.000 1.217 30 S CB -2.043 61.168 63.200 0.018 0.000 0.874 30 S HN 2.525 nan 8.310 nan 0.000 0.521 31 G N 0.983 109.787 108.800 0.006 0.000 2.353 31 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.258 31 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.258 31 G C 0.866 175.767 174.900 0.002 0.000 1.013 31 G CA 1.088 46.190 45.100 0.004 0.000 0.622 31 G HN 0.643 nan 8.290 nan 0.000 0.535 32 K N 0.153 120.554 120.400 0.002 0.000 2.148 32 K HA 0.224 4.544 4.320 -0.000 0.000 0.204 32 K C 2.149 178.746 176.600 -0.006 0.000 1.050 32 K CA 1.147 57.432 56.287 -0.003 0.000 0.942 32 K CB -0.320 32.177 32.500 -0.004 0.000 0.724 32 K HN 1.409 nan 8.250 nan 0.000 0.446 33 G N 0.478 109.275 108.800 -0.005 0.000 2.176 33 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.253 33 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.253 33 G C -0.130 174.764 174.900 -0.010 0.000 0.979 33 G CA 0.076 45.172 45.100 -0.006 0.000 0.641 33 G HN 0.180 nan 8.290 nan 0.000 0.530 34 V N 0.564 120.469 119.914 -0.014 0.000 2.924 34 V HA 0.626 4.746 4.120 -0.000 0.000 0.300 34 V C -0.752 175.324 176.094 -0.030 0.000 1.227 34 V CA -0.809 61.477 62.300 -0.024 0.000 0.954 34 V CB 2.057 33.862 31.823 -0.031 0.000 1.055 34 V HN 0.367 nan 8.190 nan 0.000 0.429 35 I N 4.977 125.526 120.570 -0.034 0.000 2.474 35 I HA 0.476 4.646 4.170 -0.000 0.000 0.294 35 I C -0.307 175.758 176.117 -0.088 0.000 1.005 35 I CA -0.610 60.666 61.300 -0.039 0.000 1.113 35 I CB 1.755 39.752 38.000 -0.005 0.000 1.289 35 I HN 0.297 nan 8.210 nan 0.000 0.436 36 L N 4.805 125.917 121.223 -0.185 0.000 2.397 36 L HA 0.298 4.638 4.340 -0.000 0.000 0.271 36 L C 0.782 177.543 176.870 -0.180 0.000 1.148 36 L CA -0.320 54.321 54.840 -0.332 0.000 0.825 36 L CB 0.796 42.325 42.059 -0.884 0.000 1.117 36 L HN 0.700 nan 8.230 nan 0.000 0.456 37 T N -0.905 113.581 114.554 -0.113 0.000 2.847 37 T HA 0.355 4.705 4.350 -0.000 0.000 0.279 37 T C 1.262 176.006 174.700 0.073 0.000 0.984 37 T CA -0.164 61.934 62.100 -0.002 0.000 0.988 37 T CB 1.560 70.423 68.868 -0.008 0.000 1.040 37 T HN 0.628 nan 8.240 nan 0.000 0.528 38 A N 0.301 123.190 122.820 0.114 0.000 1.917 38 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 38 A C 2.400 180.051 177.584 0.111 0.000 1.182 38 A CA 2.338 54.460 52.037 0.142 0.000 0.633 38 A CB -1.340 17.711 19.000 0.085 0.000 0.819 38 A HN 0.936 nan 8.150 nan 0.000 0.448 39 Q N -0.422 119.412 119.800 0.056 0.000 2.084 39 Q HA -0.025 4.315 4.340 -0.000 0.000 0.202 39 Q C 1.943 177.963 176.000 0.032 0.000 0.978 39 Q CA 2.198 58.022 55.803 0.034 0.000 0.844 39 Q CB -0.844 27.901 28.738 0.010 0.000 0.898 39 Q HN 0.500 nan 8.270 nan 0.000 0.426 40 G N -1.174 107.625 108.800 -0.002 0.000 2.402 40 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 40 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 40 G C 1.046 175.931 174.900 -0.025 0.000 1.162 40 G CA 0.689 45.758 45.100 -0.051 0.000 0.777 40 G HN 0.465 nan 8.290 nan 0.000 0.539 41 Y N 1.157 121.472 120.300 0.026 0.000 2.181 41 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 41 Y C 3.375 179.304 175.900 0.048 0.000 1.146 41 Y CA 1.423 59.542 58.100 0.032 0.000 1.164 41 Y CB -0.147 38.328 38.460 0.024 0.000 0.982 41 Y HN 0.154 nan 8.280 nan 0.000 0.515 42 T N 0.634 115.311 114.554 0.205 0.000 2.652 42 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 42 T C 1.947 176.743 174.700 0.159 0.000 1.039 42 T CA 1.574 63.762 62.100 0.146 0.000 1.153 42 T CB -0.663 68.253 68.868 0.080 0.000 0.863 42 T HN 0.211 nan 8.240 nan 0.000 0.428 43 L N 0.347 121.640 121.223 0.117 0.000 2.012 43 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 43 L C 2.558 179.547 176.870 0.199 0.000 1.073 43 L CA 1.158 56.081 54.840 0.139 0.000 0.748 43 L CB -0.469 41.634 42.059 0.074 0.000 0.891 43 L HN 0.243 nan 8.230 nan 0.000 0.431 44 L N -0.608 120.702 121.223 0.145 0.000 2.027 44 L HA -0.241 4.099 4.340 -0.000 0.000 0.206 44 L C 2.169 179.129 176.870 0.150 0.000 1.074 44 L CA 1.516 56.432 54.840 0.127 0.000 0.745 44 L CB -0.339 41.773 42.059 0.089 0.000 0.898 44 L HN 0.311 nan 8.230 nan 0.000 0.433 45 D N -0.528 119.983 120.400 0.185 0.000 2.117 45 D HA -0.247 4.393 4.640 -0.000 0.000 0.197 45 D C 1.835 178.223 176.300 0.147 0.000 0.987 45 D CA 1.179 55.267 54.000 0.146 0.000 0.829 45 D CB -0.189 40.694 40.800 0.139 0.000 0.961 45 D HN 0.311 nan 8.370 nan 0.000 0.460 46 F N 1.114 121.111 119.950 0.079 0.000 2.102 46 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 46 F C 2.018 177.908 175.800 0.149 0.000 1.105 46 F CA 1.132 59.210 58.000 0.130 0.000 1.239 46 F CB -0.050 39.028 39.000 0.130 0.000 0.991 46 F HN -0.129 nan 8.300 nan 0.000 0.474 47 I N 0.457 121.093 120.570 0.110 0.000 2.252 47 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 47 I C 2.369 178.454 176.117 -0.052 0.000 1.102 47 I CA 1.115 62.412 61.300 -0.005 0.000 1.385 47 I CB -1.631 36.425 38.000 0.093 0.000 1.064 47 I HN 0.302 nan 8.210 nan 0.000 0.414 48 Q N 1.142 120.933 119.800 -0.015 0.000 2.062 48 Q HA -0.252 4.088 4.340 -0.000 0.000 0.209 48 Q C 2.267 178.201 176.000 -0.110 0.000 0.996 48 Q CA 1.800 57.580 55.803 -0.037 0.000 0.859 48 Q CB -0.272 28.464 28.738 -0.004 0.000 0.920 48 Q HN 0.545 nan 8.270 nan 0.000 0.415 49 K N -0.799 119.485 120.400 -0.193 0.000 2.057 49 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 49 K C 1.821 178.136 176.600 -0.475 0.000 1.050 49 K CA 0.953 57.025 56.287 -0.359 0.000 0.935 49 K CB 0.024 32.220 32.500 -0.507 0.000 0.715 49 K HN 0.376 nan 8.250 nan 0.000 0.439 50 H N -0.763 118.145 119.070 -0.269 0.000 2.750 50 H HA 0.092 4.648 4.556 0.000 0.000 0.263 50 H C 0.223 175.442 175.328 -0.182 0.000 0.964 50 H CA -0.276 55.612 56.048 -0.268 0.000 1.205 50 H CB 0.244 29.734 29.762 -0.453 0.000 1.454 50 H HN 0.011 nan 8.280 nan 0.000 0.503 51 L N 2.733 123.920 121.223 -0.061 0.000 2.453 51 L HA 0.036 4.376 4.340 -0.000 0.000 0.272 51 L C 0.152 177.006 176.870 -0.026 0.000 1.182 51 L CA 0.106 54.926 54.840 -0.034 0.000 0.858 51 L CB 0.223 42.267 42.059 -0.025 0.000 1.120 51 L HN 0.193 nan 8.230 nan 0.000 0.474 52 N N 4.145 122.836 118.700 -0.014 0.000 2.642 52 N HA -0.203 4.537 4.740 -0.000 0.000 0.269 52 N C -0.989 174.513 175.510 -0.014 0.000 1.073 52 N CA 0.865 53.908 53.050 -0.011 0.000 0.748 52 N CB -0.531 37.950 38.487 -0.010 0.000 0.894 52 N HN 0.587 nan 8.380 nan 0.000 0.548 53 K N 0.000 120.395 120.400 -0.008 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.283 56.287 -0.006 0.000 0.000 53 K CB 0.000 32.489 32.500 -0.019 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000