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_C DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNXX XXXXXXXXEA 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 0.000 176.252 176.300 -0.081 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 2 Q N 2.773 122.457 119.800 -0.194 0.000 2.282 2 Q HA 0.651 4.993 4.340 0.002 0.000 0.260 2 Q C -1.920 173.909 176.000 -0.285 0.000 0.964 2 Q CA -0.493 55.247 55.803 -0.105 0.000 0.880 2 Q CB 1.464 30.176 28.738 -0.042 0.000 1.286 2 Q HN 0.785 nan 8.270 nan 0.000 0.445 3 Y N 1.699 122.046 120.300 0.080 0.000 2.446 3 Y HA 0.459 5.010 4.550 0.002 0.000 0.345 3 Y C -0.361 175.603 175.900 0.107 0.000 0.984 3 Y CA -0.749 57.402 58.100 0.085 0.000 1.058 3 Y CB 2.051 40.567 38.460 0.094 0.000 1.220 3 Y HN 0.432 nan 8.280 nan 0.000 0.455 4 K N 2.333 122.861 120.400 0.212 0.000 2.427 4 K HA 0.801 5.122 4.320 0.002 0.000 0.252 4 K C -2.051 174.605 176.600 0.094 0.000 0.931 4 K CA -0.645 55.729 56.287 0.145 0.000 0.793 4 K CB 1.863 34.409 32.500 0.077 0.000 1.211 4 K HN 0.528 nan 8.250 nan 0.000 0.426 5 V N 5.057 124.990 119.914 0.031 0.000 2.735 5 V HA 0.535 4.656 4.120 0.002 0.000 0.310 5 V C -0.582 175.406 176.094 -0.177 0.000 1.061 5 V CA -0.855 61.372 62.300 -0.122 0.000 0.913 5 V CB 1.918 33.530 31.823 -0.351 0.000 1.005 5 V HN 0.678 nan 8.190 nan 0.000 0.428 6 I N 4.902 125.366 120.570 -0.176 0.000 2.410 6 I HA 0.443 4.615 4.170 0.002 0.000 0.286 6 I C -0.889 175.122 176.117 -0.177 0.000 1.009 6 I CA -0.314 60.898 61.300 -0.148 0.000 1.111 6 I CB 1.663 39.613 38.000 -0.083 0.000 1.262 6 I HN 0.317 nan 8.210 nan 0.000 0.443 7 L N 7.324 128.432 121.223 -0.193 0.000 2.276 7 L HA 0.471 4.812 4.340 0.002 0.000 0.286 7 L C -0.152 176.655 176.870 -0.106 0.000 1.024 7 L CA -0.498 54.239 54.840 -0.171 0.000 0.826 7 L CB 0.578 42.507 42.059 -0.217 0.000 1.211 7 L HN 0.692 nan 8.230 nan 0.000 0.422 20 A N 2.057 124.866 122.820 -0.019 0.000 1.848 20 A HA -0.070 4.251 4.320 0.002 0.000 0.217 20 A C 1.174 178.750 177.584 -0.014 0.000 1.220 20 A CA 1.715 53.740 52.037 -0.019 0.000 0.645 20 A CB -0.438 18.544 19.000 -0.030 0.000 0.842 20 A HN 0.061 nan 8.150 nan 0.000 0.451 21 V N -0.153 119.748 119.914 -0.022 0.000 2.735 21 V HA 0.352 4.473 4.120 0.002 0.000 0.310 21 V C -0.917 175.173 176.094 -0.008 0.000 1.061 21 V CA -0.716 61.580 62.300 -0.007 0.000 0.913 21 V CB 1.650 33.466 31.823 -0.011 0.000 1.005 21 V HN 0.573 nan 8.190 nan 0.000 0.428 22 D N 2.529 122.938 120.400 0.015 0.000 2.382 22 D HA 0.438 5.079 4.640 0.002 0.000 0.245 22 D C 0.952 177.270 176.300 0.031 0.000 1.120 22 D CA 0.597 54.606 54.000 0.015 0.000 0.890 22 D CB 1.905 42.718 40.800 0.022 0.000 1.201 22 D HN 0.641 nan 8.370 nan 0.000 0.433 23 A N 3.615 126.436 122.820 0.002 0.000 1.872 23 A HA 0.041 4.363 4.320 0.002 0.000 0.214 23 A C 2.103 179.700 177.584 0.022 0.000 1.187 23 A CA 1.521 53.556 52.037 -0.004 0.000 0.614 23 A CB -0.978 17.987 19.000 -0.058 0.000 0.826 23 A HN 0.671 nan 8.150 nan 0.000 0.442 24 A N -0.772 122.048 122.820 -0.001 0.000 1.933 24 A HA -0.094 4.228 4.320 0.002 0.000 0.218 24 A C 2.288 179.885 177.584 0.023 0.000 1.175 24 A CA 2.342 54.375 52.037 -0.007 0.000 0.628 24 A CB -1.302 17.698 19.000 0.001 0.000 0.814 24 A HN 0.434 nan 8.150 nan 0.000 0.444 25 T N -0.687 113.895 114.554 0.046 0.000 2.708 25 T HA -0.153 4.198 4.350 0.002 0.000 0.266 25 T C 1.618 176.363 174.700 0.074 0.000 1.037 25 T CA 1.603 63.737 62.100 0.057 0.000 1.146 25 T CB -0.432 68.473 68.868 0.062 0.000 0.865 25 T HN 0.509 nan 8.240 nan 0.000 0.435 26 F N 2.170 122.106 119.950 -0.023 0.000 2.095 26 F HA -0.119 4.409 4.527 0.002 0.000 0.298 26 F C 2.268 178.089 175.800 0.035 0.000 1.104 26 F CA 1.490 59.481 58.000 -0.014 0.000 1.232 26 F CB -0.385 38.571 39.000 -0.073 0.000 0.987 26 F HN 0.191 nan 8.300 nan 0.000 0.475 27 E N 0.113 120.228 120.200 -0.143 0.000 2.085 27 E HA -0.224 4.128 4.350 0.002 0.000 0.194 27 E C 2.196 178.894 176.600 0.162 0.000 0.994 27 E CA 1.199 57.535 56.400 -0.108 0.000 0.801 27 E CB -0.158 29.375 29.700 -0.279 0.000 0.743 27 E HN 0.327 nan 8.360 nan 0.000 0.453 28 K N 0.640 121.075 120.400 0.059 0.000 1.991 28 K HA -0.142 4.180 4.320 0.002 0.000 0.212 28 K C 2.328 178.962 176.600 0.057 0.000 1.049 28 K CA 0.956 57.287 56.287 0.072 0.000 0.932 28 K CB -0.839 31.688 32.500 0.045 0.000 0.717 28 K HN 0.055 nan 8.250 nan 0.000 0.441 29 V N 1.574 121.487 119.914 -0.002 0.000 2.278 29 V HA -0.256 3.865 4.120 0.002 0.000 0.251 29 V C 2.577 178.679 176.094 0.014 0.000 1.062 29 V CA 1.866 64.160 62.300 -0.010 0.000 1.038 29 V CB -0.582 31.210 31.823 -0.051 0.000 0.646 29 V HN 0.029 nan 8.190 nan 0.000 0.447 30 V N -0.365 119.513 119.914 -0.060 0.000 2.358 30 V HA -0.255 3.866 4.120 0.002 0.000 0.246 30 V C 2.378 178.649 176.094 0.295 0.000 1.047 30 V CA 2.285 64.631 62.300 0.077 0.000 1.035 30 V CB -0.699 31.161 31.823 0.062 0.000 0.658 30 V HN 0.559 nan 8.190 nan 0.000 0.452 31 K N -0.091 120.431 120.400 0.202 0.000 2.097 31 K HA -0.269 4.053 4.320 0.002 0.000 0.206 31 K C 2.294 178.999 176.600 0.176 0.000 1.049 31 K CA 1.698 58.070 56.287 0.140 0.000 0.933 31 K CB -0.079 32.475 32.500 0.090 0.000 0.717 31 K HN 0.362 nan 8.250 nan 0.000 0.442 32 Q N 0.329 120.214 119.800 0.141 0.000 2.050 32 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 32 Q C 1.763 177.821 176.000 0.096 0.000 0.980 32 Q CA 1.829 57.689 55.803 0.095 0.000 0.840 32 Q CB -0.524 28.256 28.738 0.070 0.000 0.898 32 Q HN 0.407 nan 8.270 nan 0.000 0.424 33 F N -0.348 119.585 119.950 -0.028 0.000 2.091 33 F HA -0.248 4.280 4.527 0.002 0.000 0.299 33 F C 1.481 177.157 175.800 -0.207 0.000 1.103 33 F CA 1.677 59.591 58.000 -0.143 0.000 1.228 33 F CB -0.408 38.454 39.000 -0.230 0.000 0.984 33 F HN 0.152 nan 8.300 nan 0.000 0.477 34 F N 0.855 120.806 119.950 0.001 0.000 2.146 34 F HA -0.145 4.384 4.527 0.003 0.000 0.298 34 F C 2.287 177.989 175.800 -0.162 0.000 1.096 34 F CA 1.938 59.868 58.000 -0.117 0.000 1.275 34 F CB -1.075 37.902 39.000 -0.038 0.000 1.008 34 F HN 0.025 nan 8.300 nan 0.000 0.480 35 N N 0.004 118.742 118.700 0.064 0.000 2.120 35 N HA -0.193 4.548 4.740 0.002 0.000 0.188 35 N C 1.091 176.557 175.510 -0.074 0.000 1.024 35 N CA 1.264 54.313 53.050 0.000 0.000 0.852 35 N CB -0.218 38.276 38.487 0.012 0.000 1.003 35 N HN 0.186 nan 8.380 nan 0.000 0.424 36 D N 0.472 120.791 120.400 -0.133 0.000 2.310 36 D HA -0.046 4.595 4.640 0.002 0.000 0.212 36 D C 0.726 176.883 176.300 -0.240 0.000 0.965 36 D CA 0.787 54.682 54.000 -0.176 0.000 0.879 36 D CB -0.202 40.481 40.800 -0.196 0.000 0.921 36 D HN 0.270 nan 8.370 nan 0.000 0.510 37 N N -0.363 118.152 118.700 -0.309 0.000 2.235 37 N HA 0.117 4.859 4.740 0.002 0.000 0.209 37 N C 0.779 176.198 175.510 -0.152 0.000 1.122 37 N CA 0.317 53.188 53.050 -0.297 0.000 0.845 37 N CB 1.393 39.590 38.487 -0.483 0.000 1.004 37 N HN 0.092 nan 8.380 nan 0.000 0.499 38 G N 0.828 109.567 108.800 -0.101 0.000 2.176 38 G HA2 -0.238 3.723 3.960 0.002 0.000 0.252 38 G HA3 -0.238 3.723 3.960 0.002 0.000 0.252 38 G C -0.232 174.657 174.900 -0.018 0.000 1.024 38 G CA 0.092 45.161 45.100 -0.052 0.000 0.755 38 G HN 0.164 nan 8.290 nan 0.000 0.507 39 V N 0.513 120.436 119.914 0.016 0.000 2.540 39 V HA 0.520 4.641 4.120 0.002 0.000 0.302 39 V C -0.418 175.702 176.094 0.043 0.000 1.035 39 V CA -1.172 61.166 62.300 0.063 0.000 0.873 39 V CB 1.988 33.928 31.823 0.196 0.000 0.992 39 V HN 0.257 nan 8.190 nan 0.000 0.428 40 D N 2.725 123.116 120.400 -0.015 0.000 2.163 40 D HA 0.743 5.384 4.640 0.002 0.000 0.248 40 D C 0.146 176.373 176.300 -0.122 0.000 1.035 40 D CA 0.188 54.157 54.000 -0.051 0.000 0.872 40 D CB 2.530 43.306 40.800 -0.041 0.000 1.183 40 D HN 0.875 nan 8.370 nan 0.000 0.445 41 G N 0.836 109.536 108.800 -0.166 0.000 2.466 41 G HA2 0.395 4.356 3.960 0.002 0.000 0.291 41 G HA3 0.395 4.356 3.960 0.002 0.000 0.291 41 G C -1.463 173.285 174.900 -0.253 0.000 1.460 41 G CA -0.583 44.365 45.100 -0.253 0.000 0.791 41 G HN 0.244 nan 8.290 nan 0.000 0.505 42 E N -0.854 119.191 120.200 -0.258 0.000 2.392 42 E HA 0.386 4.737 4.350 0.002 0.000 0.269 42 E C -1.330 175.130 176.600 -0.233 0.000 0.924 42 E CA -0.720 55.569 56.400 -0.185 0.000 0.784 42 E CB 2.028 31.693 29.700 -0.058 0.000 1.292 42 E HN 0.526 nan 8.360 nan 0.000 0.447 43 W N 1.257 122.496 121.300 -0.101 0.000 2.387 43 W HA 0.246 4.906 4.660 0.001 0.000 0.310 43 W C 0.127 176.566 176.519 -0.133 0.000 1.181 43 W CA -0.029 57.244 57.345 -0.120 0.000 1.333 43 W CB 0.833 30.214 29.460 -0.131 0.000 1.286 43 W HN 0.037 nan 8.180 nan 0.000 0.455 44 T N 3.391 118.015 114.554 0.115 0.000 2.875 44 T HA 0.215 4.566 4.350 0.002 0.000 0.284 44 T C -0.585 174.170 174.700 0.092 0.000 0.995 44 T CA -0.408 61.741 62.100 0.082 0.000 1.060 44 T CB 0.558 69.462 68.868 0.060 0.000 0.967 44 T HN 0.088 nan 8.240 nan 0.000 0.476 45 Y N 2.033 122.393 120.300 0.101 0.000 2.359 45 Y HA 0.140 4.691 4.550 0.003 0.000 0.330 45 Y C 1.045 176.985 175.900 0.067 0.000 1.143 45 Y CA -0.392 57.757 58.100 0.081 0.000 1.318 45 Y CB 0.628 39.121 38.460 0.054 0.000 1.234 45 Y HN 0.576 nan 8.280 nan 0.000 0.522 46 D N 2.576 123.131 120.400 0.257 0.000 2.312 46 D HA 0.047 4.688 4.640 0.002 0.000 0.248 46 D C -0.526 175.849 176.300 0.126 0.000 1.086 46 D CA -0.299 53.795 54.000 0.157 0.000 0.948 46 D CB 0.721 41.598 40.800 0.128 0.000 1.162 46 D HN 0.474 nan 8.370 nan 0.000 0.446 47 D N 0.007 120.458 120.400 0.083 0.000 2.423 47 D HA 0.212 4.853 4.640 0.002 0.000 0.238 47 D C 0.159 176.488 176.300 0.049 0.000 1.142 47 D CA 0.036 54.069 54.000 0.055 0.000 0.884 47 D CB 0.871 41.696 40.800 0.042 0.000 1.199 47 D HN 0.321 nan 8.370 nan 0.000 0.438 48 A N 1.825 124.664 122.820 0.031 0.000 2.448 48 A HA 0.430 4.751 4.320 0.002 0.000 0.239 48 A C 0.513 178.115 177.584 0.029 0.000 1.080 48 A CA 0.060 52.113 52.037 0.026 0.000 0.779 48 A CB 0.234 19.240 19.000 0.010 0.000 1.026 48 A HN 0.602 nan 8.150 nan 0.000 0.499 49 T N -0.688 113.884 114.554 0.030 0.000 2.900 49 T HA 0.674 5.026 4.350 0.002 0.000 0.303 49 T C -0.884 173.834 174.700 0.030 0.000 1.142 49 T CA -1.042 61.076 62.100 0.031 0.000 1.007 49 T CB 1.431 70.321 68.868 0.036 0.000 1.156 49 T HN 0.675 nan 8.240 nan 0.000 0.490 50 K N 0.910 121.330 120.400 0.035 0.000 2.267 50 K HA 0.763 5.085 4.320 0.002 0.000 0.246 50 K C -0.840 175.792 176.600 0.053 0.000 0.954 50 K CA -0.940 55.371 56.287 0.040 0.000 0.824 50 K CB 2.236 34.764 32.500 0.045 0.000 1.167 50 K HN 0.659 nan 8.250 nan 0.000 0.431 51 T N 1.276 115.863 114.554 0.054 0.000 2.893 51 T HA 0.291 4.643 4.350 0.002 0.000 0.293 51 T C -1.305 173.453 174.700 0.098 0.000 1.027 51 T CA -0.639 61.506 62.100 0.075 0.000 0.988 51 T CB 0.678 69.572 68.868 0.042 0.000 1.043 51 T HN 0.358 nan 8.240 nan 0.000 0.461 52 F N 3.455 123.406 119.950 0.001 0.000 2.471 52 F HA 0.355 4.881 4.527 -0.000 0.000 0.365 52 F C 0.448 176.248 175.800 -0.000 0.000 1.095 52 F CA -0.240 57.761 58.000 0.001 0.000 1.174 52 F CB 0.266 39.267 39.000 0.000 0.000 1.105 52 F HN 0.386 nan 8.300 nan 0.000 0.535 53 T N 6.230 120.491 114.554 -0.488 0.000 2.743 53 T HA 0.355 4.706 4.350 0.002 0.000 0.292 53 T C -0.174 174.260 174.700 -0.443 0.000 0.972 53 T CA -0.620 61.279 62.100 -0.334 0.000 0.967 53 T CB 0.924 69.661 68.868 -0.219 0.000 0.926 53 T HN 0.279 nan 8.240 nan 0.000 0.459 54 V N 4.145 123.920 119.914 -0.232 0.000 2.655 54 V HA 0.005 4.126 4.120 0.002 0.000 0.300 54 V C 1.752 177.769 176.094 -0.128 0.000 1.044 54 V CA 0.345 62.557 62.300 -0.147 0.000 1.095 54 V CB 0.724 32.532 31.823 -0.026 0.000 0.952 54 V HN 1.016 nan 8.190 nan 0.000 0.485 55 T N 3.732 118.222 114.554 -0.107 0.000 3.007 55 T HA -0.006 4.345 4.350 0.002 0.000 0.270 55 T C 0.550 175.222 174.700 -0.046 0.000 1.107 55 T CA 1.127 63.181 62.100 -0.077 0.000 1.118 55 T CB -0.132 68.701 68.868 -0.058 0.000 0.889 55 T HN 0.787 nan 8.240 nan 0.000 0.506 56 E N 0.000 120.180 120.200 -0.033 0.000 0.000 56 E HA 0.000 4.351 4.350 0.002 0.000 0.000 56 E CA 0.000 56.388 56.400 -0.020 0.000 0.000 56 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000