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 1mvk_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGK XXXXXXTTEA VDAATFEKVV KQFFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 0.000 176.179 176.300 -0.202 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.176 0.000 0.988 1 M CB 0.000 32.465 32.600 -0.225 0.000 1.302 2 Q N 1.688 121.298 119.800 -0.316 0.000 2.353 2 Q HA 0.699 5.039 4.340 -0.001 0.000 0.268 2 Q C -1.769 174.020 176.000 -0.352 0.000 1.045 2 Q CA -0.661 55.038 55.803 -0.174 0.000 0.811 2 Q CB 3.001 31.696 28.738 -0.070 0.000 1.305 2 Q HN 0.552 nan 8.270 nan 0.000 0.447 3 Y N 0.579 120.928 120.300 0.082 0.000 2.409 3 Y HA 0.430 4.980 4.550 -0.001 0.000 0.343 3 Y C -0.234 175.735 175.900 0.116 0.000 0.973 3 Y CA -0.768 57.386 58.100 0.090 0.000 1.064 3 Y CB 1.849 40.368 38.460 0.099 0.000 1.207 3 Y HN 0.272 nan 8.280 nan 0.000 0.452 4 K N 2.375 122.905 120.400 0.217 0.000 2.259 4 K HA 0.800 5.119 4.320 -0.001 0.000 0.252 4 K C -1.545 175.128 176.600 0.122 0.000 0.936 4 K CA -1.000 55.382 56.287 0.159 0.000 0.810 4 K CB 2.681 35.233 32.500 0.085 0.000 1.143 4 K HN 0.331 nan 8.250 nan 0.000 0.427 5 V N 4.247 124.200 119.914 0.066 0.000 2.623 5 V HA 0.435 4.555 4.120 -0.001 0.000 0.304 5 V C -0.790 175.210 176.094 -0.157 0.000 1.054 5 V CA -0.801 61.449 62.300 -0.084 0.000 0.882 5 V CB 1.714 33.390 31.823 -0.245 0.000 1.002 5 V HN 0.621 nan 8.190 nan 0.000 0.424 6 I N 5.239 125.721 120.570 -0.147 0.000 2.404 6 I HA 0.428 4.597 4.170 -0.001 0.000 0.293 6 I C 0.519 176.531 176.117 -0.174 0.000 0.992 6 I CA -0.309 60.911 61.300 -0.132 0.000 1.149 6 I CB 1.845 39.801 38.000 -0.072 0.000 1.315 6 I HN 0.487 nan 8.210 nan 0.000 0.446 7 L N 3.848 124.964 121.223 -0.178 0.000 2.433 7 L HA 0.249 4.589 4.340 -0.001 0.000 0.200 7 L C 0.262 177.068 176.870 -0.106 0.000 1.059 7 L CA 0.525 55.262 54.840 -0.171 0.000 0.835 7 L CB 0.017 41.942 42.059 -0.223 0.000 1.076 7 L HN 0.593 nan 8.230 nan 0.000 0.481 8 N N 0.657 119.308 118.700 -0.082 0.000 2.898 8 N HA 0.331 5.071 4.740 -0.001 0.000 0.245 8 N C 0.029 175.514 175.510 -0.041 0.000 1.185 8 N CA -0.217 52.800 53.050 -0.055 0.000 0.879 8 N CB 1.397 39.857 38.487 -0.045 0.000 1.157 8 N HN 0.108 nan 8.380 nan 0.000 0.503 9 G N 0.594 109.370 108.800 -0.040 0.000 2.580 9 G HA2 0.208 4.167 3.960 -0.001 0.000 0.278 9 G HA3 0.208 4.167 3.960 -0.001 0.000 0.278 9 G C -0.227 174.659 174.900 -0.023 0.000 1.212 9 G CA -0.306 44.776 45.100 -0.030 0.000 0.939 9 G HN 0.304 nan 8.290 nan 0.000 0.513 18 T N -0.101 114.445 114.554 -0.014 0.000 2.770 18 T HA 0.710 5.059 4.350 -0.001 0.000 0.323 18 T C -2.074 172.615 174.700 -0.018 0.000 1.683 18 T CA -0.970 61.120 62.100 -0.017 0.000 1.024 18 T CB 2.549 71.406 68.868 -0.019 0.000 1.557 18 T HN 0.467 nan 8.240 nan 0.000 0.494 19 E N -0.378 119.809 120.200 -0.021 0.000 2.446 19 E HA 0.893 5.242 4.350 -0.001 0.000 0.267 19 E C -0.365 176.218 176.600 -0.029 0.000 0.955 19 E CA -0.858 55.529 56.400 -0.022 0.000 0.842 19 E CB 1.929 31.619 29.700 -0.018 0.000 1.504 19 E HN 1.022 nan 8.360 nan 0.000 0.438 20 A N -0.217 122.586 122.820 -0.028 0.000 2.443 20 A HA 0.853 5.172 4.320 -0.001 0.000 0.278 20 A C -1.161 176.402 177.584 -0.034 0.000 1.252 20 A CA -0.572 51.444 52.037 -0.036 0.000 0.816 20 A CB 1.341 20.320 19.000 -0.036 0.000 1.369 20 A HN 0.175 nan 8.150 nan 0.000 0.446 21 V N 0.697 120.585 119.914 -0.042 0.000 2.777 21 V HA 0.262 4.381 4.120 -0.001 0.000 0.306 21 V C -1.227 174.847 176.094 -0.033 0.000 1.112 21 V CA -0.638 61.642 62.300 -0.034 0.000 0.917 21 V CB 1.837 33.631 31.823 -0.048 0.000 1.018 21 V HN 0.968 nan 8.190 nan 0.000 0.426 22 D N 3.184 123.577 120.400 -0.011 0.000 2.402 22 D HA 0.267 4.906 4.640 -0.001 0.000 0.268 22 D C 1.154 177.457 176.300 0.006 0.000 1.294 22 D CA 0.899 54.897 54.000 -0.004 0.000 0.945 22 D CB 1.573 42.377 40.800 0.007 0.000 1.112 22 D HN 0.720 nan 8.370 nan 0.000 0.517 23 A N 4.337 127.142 122.820 -0.024 0.000 1.883 23 A HA -0.129 4.190 4.320 -0.001 0.000 0.217 23 A C 2.188 179.765 177.584 -0.011 0.000 1.186 23 A CA 1.846 53.863 52.037 -0.033 0.000 0.624 23 A CB -0.818 18.131 19.000 -0.086 0.000 0.822 23 A HN 0.669 nan 8.150 nan 0.000 0.444 24 A N -1.168 121.636 122.820 -0.026 0.000 1.978 24 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 24 A C 2.248 179.830 177.584 -0.003 0.000 1.170 24 A CA 2.275 54.294 52.037 -0.031 0.000 0.636 24 A CB -1.109 17.883 19.000 -0.013 0.000 0.810 24 A HN 0.457 nan 8.150 nan 0.000 0.448 25 T N -1.011 113.560 114.554 0.028 0.000 2.857 25 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 25 T C 1.573 176.314 174.700 0.068 0.000 1.048 25 T CA 1.300 63.426 62.100 0.044 0.000 1.139 25 T CB -0.348 68.549 68.868 0.048 0.000 0.874 25 T HN 0.541 nan 8.240 nan 0.000 0.455 26 F N 2.345 122.261 119.950 -0.058 0.000 2.134 26 F HA -0.068 4.458 4.527 -0.001 0.000 0.299 26 F C 2.174 177.961 175.800 -0.021 0.000 1.097 26 F CA 1.320 59.289 58.000 -0.051 0.000 1.264 26 F CB -0.338 38.596 39.000 -0.110 0.000 1.001 26 F HN 0.148 nan 8.300 nan 0.000 0.479 27 E N 0.394 120.454 120.200 -0.235 0.000 2.058 27 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 27 E C 2.217 178.864 176.600 0.079 0.000 0.997 27 E CA 1.642 57.856 56.400 -0.310 0.000 0.801 27 E CB -0.243 29.170 29.700 -0.479 0.000 0.746 27 E HN 0.457 nan 8.360 nan 0.000 0.450 28 K N 0.464 120.884 120.400 0.034 0.000 2.057 28 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 28 K C 2.213 178.853 176.600 0.068 0.000 1.049 28 K CA 1.069 57.401 56.287 0.075 0.000 0.931 28 K CB -0.096 32.433 32.500 0.049 0.000 0.714 28 K HN -0.022 nan 8.250 nan 0.000 0.440 29 V N 0.940 120.863 119.914 0.015 0.000 2.332 29 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 29 V C 2.238 178.358 176.094 0.044 0.000 1.055 29 V CA 1.571 63.881 62.300 0.016 0.000 1.038 29 V CB -0.319 31.498 31.823 -0.009 0.000 0.651 29 V HN 0.099 nan 8.190 nan 0.000 0.450 30 V N -0.219 119.689 119.914 -0.009 0.000 2.358 30 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 30 V C 2.392 178.689 176.094 0.337 0.000 1.047 30 V CA 2.285 64.661 62.300 0.127 0.000 1.035 30 V CB -0.656 31.234 31.823 0.111 0.000 0.658 30 V HN 0.547 nan 8.190 nan 0.000 0.452 31 K N -0.109 120.447 120.400 0.259 0.000 2.057 31 K HA -0.280 4.039 4.320 -0.001 0.000 0.207 31 K C 2.290 179.007 176.600 0.195 0.000 1.049 31 K CA 1.822 58.228 56.287 0.199 0.000 0.931 31 K CB -0.107 32.480 32.500 0.145 0.000 0.714 31 K HN 0.349 nan 8.250 nan 0.000 0.440 32 Q N 0.178 120.070 119.800 0.155 0.000 2.119 32 Q HA -0.157 4.183 4.340 -0.001 0.000 0.201 32 Q C 1.719 177.779 176.000 0.100 0.000 0.972 32 Q CA 1.549 57.414 55.803 0.103 0.000 0.847 32 Q CB -0.431 28.354 28.738 0.079 0.000 0.903 32 Q HN 0.412 nan 8.270 nan 0.000 0.433 33 F N -0.411 119.534 119.950 -0.009 0.000 2.095 33 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 33 F C 1.453 177.151 175.800 -0.170 0.000 1.104 33 F CA 1.511 59.440 58.000 -0.119 0.000 1.232 33 F CB -0.473 38.402 39.000 -0.208 0.000 0.987 33 F HN 0.126 nan 8.300 nan 0.000 0.475 34 F N 0.663 120.556 119.950 -0.095 0.000 2.171 34 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 34 F C 2.478 178.153 175.800 -0.207 0.000 1.090 34 F CA 1.602 59.479 58.000 -0.205 0.000 1.293 34 F CB -1.061 37.899 39.000 -0.066 0.000 1.013 34 F HN 0.041 nan 8.300 nan 0.000 0.486 35 N N 0.572 119.299 118.700 0.043 0.000 2.104 35 N HA -0.185 4.555 4.740 -0.001 0.000 0.190 35 N C 1.322 176.784 175.510 -0.081 0.000 1.024 35 N CA 1.567 54.612 53.050 -0.007 0.000 0.853 35 N CB -0.422 38.074 38.487 0.014 0.000 1.008 35 N HN 0.180 nan 8.380 nan 0.000 0.424 36 D N -0.050 120.261 120.400 -0.149 0.000 2.310 36 D HA -0.043 4.596 4.640 -0.001 0.000 0.212 36 D C 0.573 176.735 176.300 -0.231 0.000 0.965 36 D CA 0.631 54.525 54.000 -0.178 0.000 0.879 36 D CB -0.235 40.450 40.800 -0.190 0.000 0.921 36 D HN 0.370 nan 8.370 nan 0.000 0.510 37 N N -0.154 118.362 118.700 -0.307 0.000 2.251 37 N HA 0.101 4.840 4.740 -0.001 0.000 0.217 37 N C 0.911 176.340 175.510 -0.136 0.000 1.124 37 N CA 0.280 53.166 53.050 -0.273 0.000 0.843 37 N CB 1.325 39.556 38.487 -0.426 0.000 1.024 37 N HN 0.087 nan 8.380 nan 0.000 0.501 38 G N 0.847 109.590 108.800 -0.095 0.000 2.179 38 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 38 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 38 G C -0.078 174.810 174.900 -0.019 0.000 1.010 38 G CA 0.226 45.297 45.100 -0.048 0.000 0.736 38 G HN 0.193 nan 8.290 nan 0.000 0.513 39 V N 0.349 120.268 119.914 0.010 0.000 2.417 39 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 39 V C -0.003 176.115 176.094 0.040 0.000 1.024 39 V CA -0.913 61.420 62.300 0.055 0.000 0.861 39 V CB 1.854 33.781 31.823 0.174 0.000 0.985 39 V HN 0.294 nan 8.190 nan 0.000 0.436 40 D N 2.582 122.972 120.400 -0.017 0.000 2.225 40 D HA 0.755 5.394 4.640 -0.001 0.000 0.249 40 D C 0.232 176.457 176.300 -0.125 0.000 1.052 40 D CA 0.633 54.603 54.000 -0.050 0.000 0.909 40 D CB 1.930 42.705 40.800 -0.041 0.000 1.186 40 D HN 0.853 nan 8.370 nan 0.000 0.431 41 G N 1.253 109.960 108.800 -0.156 0.000 2.451 41 G HA2 0.490 4.449 3.960 -0.001 0.000 0.292 41 G HA3 0.490 4.449 3.960 -0.001 0.000 0.292 41 G C -1.635 173.135 174.900 -0.217 0.000 1.427 41 G CA -0.655 44.296 45.100 -0.248 0.000 0.792 41 G HN 0.332 nan 8.290 nan 0.000 0.498 42 E N -0.921 119.131 120.200 -0.247 0.000 2.390 42 E HA 0.312 4.661 4.350 -0.001 0.000 0.277 42 E C -1.526 174.950 176.600 -0.206 0.000 0.939 42 E CA -0.580 55.728 56.400 -0.154 0.000 0.769 42 E CB 2.158 31.830 29.700 -0.047 0.000 1.251 42 E HN 0.513 nan 8.360 nan 0.000 0.450 43 W N 2.064 123.322 121.300 -0.071 0.000 2.388 43 W HA 0.247 4.906 4.660 -0.002 0.000 0.308 43 W C 0.638 177.109 176.519 -0.081 0.000 1.263 43 W CA 0.008 57.302 57.345 -0.085 0.000 1.286 43 W CB 0.829 30.234 29.460 -0.092 0.000 1.294 43 W HN 0.239 nan 8.180 nan 0.000 0.493 44 T N 0.467 115.104 114.554 0.138 0.000 2.885 44 T HA 0.443 4.792 4.350 -0.001 0.000 0.285 44 T C -0.845 173.923 174.700 0.114 0.000 1.019 44 T CA -0.849 61.322 62.100 0.117 0.000 1.010 44 T CB 0.987 69.903 68.868 0.079 0.000 1.022 44 T HN 0.177 nan 8.240 nan 0.000 0.466 45 Y N 1.685 122.049 120.300 0.106 0.000 2.377 45 Y HA 0.267 4.816 4.550 -0.001 0.000 0.330 45 Y C 1.025 176.968 175.900 0.071 0.000 1.108 45 Y CA -0.118 58.035 58.100 0.090 0.000 1.308 45 Y CB 0.442 38.940 38.460 0.063 0.000 1.216 45 Y HN 0.676 nan 8.280 nan 0.000 0.518 46 D N 1.506 122.039 120.400 0.222 0.000 2.363 46 D HA -0.043 4.597 4.640 -0.001 0.000 0.240 46 D C -0.437 175.937 176.300 0.123 0.000 1.236 46 D CA -0.097 53.989 54.000 0.143 0.000 0.927 46 D CB 0.409 41.279 40.800 0.116 0.000 1.150 46 D HN 0.497 nan 8.370 nan 0.000 0.458 47 D N -0.657 119.793 120.400 0.084 0.000 2.424 47 D HA 0.285 4.924 4.640 -0.001 0.000 0.244 47 D C -0.492 175.843 176.300 0.060 0.000 1.134 47 D CA -0.366 53.671 54.000 0.062 0.000 0.881 47 D CB 0.571 41.399 40.800 0.046 0.000 1.191 47 D HN 0.354 nan 8.370 nan 0.000 0.445 48 A N 3.259 126.108 122.820 0.048 0.000 2.586 48 A HA 0.370 4.690 4.320 -0.001 0.000 0.231 48 A C 0.150 177.759 177.584 0.041 0.000 1.055 48 A CA 0.331 52.393 52.037 0.042 0.000 0.756 48 A CB 0.076 19.093 19.000 0.028 0.000 0.988 48 A HN 0.588 nan 8.150 nan 0.000 0.509 49 T N 2.362 116.941 114.554 0.041 0.000 2.912 49 T HA 0.549 4.898 4.350 -0.001 0.000 0.299 49 T C -0.794 173.929 174.700 0.039 0.000 1.052 49 T CA -0.718 61.407 62.100 0.041 0.000 0.996 49 T CB 1.559 70.454 68.868 0.044 0.000 1.070 49 T HN 0.651 nan 8.240 nan 0.000 0.465 50 K N 1.545 121.972 120.400 0.044 0.000 2.378 50 K HA 0.684 5.004 4.320 -0.001 0.000 0.252 50 K C -0.803 175.835 176.600 0.064 0.000 0.931 50 K CA -0.840 55.477 56.287 0.049 0.000 0.794 50 K CB 2.144 34.676 32.500 0.054 0.000 1.181 50 K HN 0.448 nan 8.250 nan 0.000 0.425 51 T N 1.885 116.475 114.554 0.060 0.000 2.823 51 T HA 0.264 4.613 4.350 -0.001 0.000 0.279 51 T C -0.930 173.830 174.700 0.099 0.000 0.998 51 T CA -0.534 61.611 62.100 0.076 0.000 0.994 51 T CB 0.408 69.301 68.868 0.042 0.000 0.960 51 T HN 0.335 nan 8.240 nan 0.000 0.448 52 F N 3.989 123.942 119.950 0.005 0.000 2.468 52 F HA 0.257 4.784 4.527 0.000 0.000 0.356 52 F C 0.488 176.290 175.800 0.004 0.000 1.167 52 F CA -0.561 57.442 58.000 0.004 0.000 1.135 52 F CB -0.231 38.772 39.000 0.004 0.000 1.197 52 F HN 0.382 nan 8.300 nan 0.000 0.569 53 T N 6.123 120.418 114.554 -0.431 0.000 2.723 53 T HA 0.247 4.596 4.350 -0.001 0.000 0.297 53 T C 0.050 174.479 174.700 -0.452 0.000 0.925 53 T CA -0.543 61.361 62.100 -0.327 0.000 1.030 53 T CB 0.606 69.359 68.868 -0.193 0.000 0.905 53 T HN 0.252 nan 8.240 nan 0.000 0.502 54 V N 4.949 124.689 119.914 -0.289 0.000 2.493 54 V HA 0.000 4.120 4.120 -0.001 0.000 0.292 54 V C 1.135 177.140 176.094 -0.148 0.000 1.016 54 V CA 0.120 62.299 62.300 -0.202 0.000 1.097 54 V CB -0.010 31.775 31.823 -0.062 0.000 0.947 54 V HN 0.924 nan 8.190 nan 0.000 0.479 55 T N 7.341 121.811 114.554 -0.140 0.000 2.754 55 T HA 0.219 4.568 4.350 -0.001 0.000 0.282 55 T C 0.255 174.924 174.700 -0.051 0.000 0.923 55 T CA 0.195 62.242 62.100 -0.089 0.000 1.164 55 T CB -0.523 68.302 68.868 -0.072 0.000 0.873 55 T HN 0.905 nan 8.240 nan 0.000 0.537 56 E N 0.000 120.173 120.200 -0.045 0.000 0.000 56 E HA 0.000 4.349 4.350 -0.001 0.000 0.000 56 E CA 0.000 56.383 56.400 -0.028 0.000 0.000 56 E CB 0.000 29.688 29.700 -0.020 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000