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_I DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGX XXXXXXXTEA 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 0.000 176.143 176.300 -0.262 0.000 1.140 1 M CA 0.000 55.185 55.300 -0.191 0.000 0.988 1 M CB 0.000 32.441 32.600 -0.265 0.000 1.302 2 Q N 3.143 122.759 119.800 -0.307 0.000 2.271 2 Q HA 0.641 4.981 4.340 0.000 0.000 0.258 2 Q C -1.735 174.073 176.000 -0.320 0.000 0.936 2 Q CA -0.485 55.204 55.803 -0.190 0.000 0.909 2 Q CB 1.978 30.672 28.738 -0.074 0.000 1.253 2 Q HN 0.711 nan 8.270 nan 0.000 0.440 3 Y N 1.262 121.610 120.300 0.081 0.000 2.376 3 Y HA 0.378 4.929 4.550 0.000 0.000 0.340 3 Y C -0.346 175.619 175.900 0.108 0.000 0.965 3 Y CA -0.941 57.211 58.100 0.087 0.000 1.078 3 Y CB 1.832 40.351 38.460 0.098 0.000 1.193 3 Y HN 0.432 nan 8.280 nan 0.000 0.452 4 K N 1.258 121.798 120.400 0.233 0.000 2.422 4 K HA 0.883 5.204 4.320 0.000 0.000 0.251 4 K C -2.026 174.638 176.600 0.106 0.000 0.933 4 K CA -0.941 55.445 56.287 0.165 0.000 0.798 4 K CB 2.420 34.982 32.500 0.104 0.000 1.238 4 K HN 0.392 nan 8.250 nan 0.000 0.428 5 V N 3.499 123.445 119.914 0.053 0.000 2.588 5 V HA 0.412 4.533 4.120 0.000 0.000 0.304 5 V C -0.944 175.051 176.094 -0.165 0.000 1.042 5 V CA -0.879 61.370 62.300 -0.085 0.000 0.877 5 V CB 1.517 33.212 31.823 -0.212 0.000 0.996 5 V HN 0.680 nan 8.190 nan 0.000 0.425 6 I N 5.461 125.937 120.570 -0.158 0.000 2.378 6 I HA 0.442 4.612 4.170 0.000 0.000 0.291 6 I C -0.300 175.698 176.117 -0.198 0.000 0.992 6 I CA -0.075 61.135 61.300 -0.149 0.000 1.154 6 I CB 1.544 39.494 38.000 -0.084 0.000 1.315 6 I HN 0.369 nan 8.210 nan 0.000 0.448 7 L N 6.876 127.969 121.223 -0.216 0.000 2.335 7 L HA 0.413 4.753 4.340 0.000 0.000 0.268 7 L C -0.234 176.560 176.870 -0.128 0.000 1.037 7 L CA -0.707 54.009 54.840 -0.207 0.000 0.895 7 L CB 0.042 41.940 42.059 -0.268 0.000 1.266 7 L HN 0.571 nan 8.230 nan 0.000 0.439 8 N N 3.034 121.676 118.700 -0.098 0.000 2.356 8 N HA 0.197 4.937 4.740 0.000 0.000 0.252 8 N C 0.668 176.143 175.510 -0.058 0.000 1.241 8 N CA 0.937 53.947 53.050 -0.066 0.000 0.861 8 N CB 0.983 39.438 38.487 -0.054 0.000 1.075 8 N HN 0.806 nan 8.380 nan 0.000 0.461 19 E N 0.677 120.864 120.200 -0.021 0.000 2.846 19 E HA 0.497 4.847 4.350 0.000 0.000 0.211 19 E C 0.748 177.333 176.600 -0.024 0.000 0.975 19 E CA -0.167 56.221 56.400 -0.020 0.000 1.211 19 E CB 1.102 30.792 29.700 -0.016 0.000 1.052 19 E HN 0.520 nan 8.360 nan 0.000 0.487 20 A N 0.679 123.479 122.820 -0.033 0.000 2.262 20 A HA 0.372 4.692 4.320 0.000 0.000 0.273 20 A C 0.721 178.281 177.584 -0.039 0.000 1.202 20 A CA -0.347 51.664 52.037 -0.043 0.000 0.811 20 A CB 0.304 19.268 19.000 -0.060 0.000 1.159 20 A HN 0.020 nan 8.150 nan 0.000 0.505 21 V N 0.001 119.886 119.914 -0.049 0.000 3.376 21 V HA 0.068 4.189 4.120 0.000 0.000 0.303 21 V C 0.434 176.508 176.094 -0.032 0.000 1.100 21 V CA 0.264 62.543 62.300 -0.034 0.000 1.126 21 V CB 0.696 32.497 31.823 -0.037 0.000 1.085 21 V HN 0.920 nan 8.190 nan 0.000 0.480 22 D N 0.752 121.148 120.400 -0.007 0.000 2.325 22 D HA 0.440 5.080 4.640 0.000 0.000 0.251 22 D C 0.843 177.150 176.300 0.012 0.000 1.196 22 D CA 0.412 54.412 54.000 -0.001 0.000 0.866 22 D CB 1.390 42.198 40.800 0.012 0.000 1.101 22 D HN 0.623 nan 8.370 nan 0.000 0.476 23 A N 4.169 126.978 122.820 -0.018 0.000 1.908 23 A HA -0.132 4.189 4.320 0.000 0.000 0.218 23 A C 2.196 179.792 177.584 0.021 0.000 1.181 23 A CA 1.892 53.916 52.037 -0.023 0.000 0.627 23 A CB -0.969 17.988 19.000 -0.073 0.000 0.818 23 A HN 0.702 nan 8.150 nan 0.000 0.445 24 A N -0.887 121.936 122.820 0.004 0.000 1.883 24 A HA -0.141 4.179 4.320 0.000 0.000 0.217 24 A C 2.328 179.930 177.584 0.029 0.000 1.186 24 A CA 2.507 54.548 52.037 0.006 0.000 0.624 24 A CB -1.445 17.562 19.000 0.011 0.000 0.822 24 A HN 0.471 nan 8.150 nan 0.000 0.444 25 T N -0.663 113.920 114.554 0.049 0.000 2.652 25 T HA -0.183 4.167 4.350 0.000 0.000 0.267 25 T C 1.624 176.369 174.700 0.074 0.000 1.039 25 T CA 1.630 63.764 62.100 0.058 0.000 1.153 25 T CB -0.505 68.400 68.868 0.062 0.000 0.863 25 T HN 0.484 nan 8.240 nan 0.000 0.428 26 F N 2.210 122.134 119.950 -0.044 0.000 2.065 26 F HA -0.184 4.343 4.527 0.000 0.000 0.298 26 F C 2.316 178.100 175.800 -0.027 0.000 1.112 26 F CA 1.685 59.655 58.000 -0.050 0.000 1.212 26 F CB -0.410 38.525 39.000 -0.108 0.000 0.975 26 F HN 0.211 nan 8.300 nan 0.000 0.476 27 E N 0.183 120.292 120.200 -0.152 0.000 2.085 27 E HA -0.264 4.086 4.350 0.000 0.000 0.194 27 E C 2.121 178.778 176.600 0.095 0.000 0.994 27 E CA 1.810 58.074 56.400 -0.226 0.000 0.801 27 E CB -0.222 29.284 29.700 -0.323 0.000 0.743 27 E HN 0.510 nan 8.360 nan 0.000 0.453 28 K N 0.494 120.922 120.400 0.047 0.000 2.026 28 K HA -0.116 4.204 4.320 0.000 0.000 0.208 28 K C 2.251 178.889 176.600 0.062 0.000 1.048 28 K CA 1.243 57.578 56.287 0.079 0.000 0.929 28 K CB -0.250 32.282 32.500 0.053 0.000 0.713 28 K HN -0.049 nan 8.250 nan 0.000 0.439 29 V N 1.315 121.228 119.914 -0.003 0.000 2.282 29 V HA -0.261 3.860 4.120 0.000 0.000 0.249 29 V C 2.283 178.382 176.094 0.009 0.000 1.057 29 V CA 1.743 64.035 62.300 -0.014 0.000 1.032 29 V CB -0.475 31.314 31.823 -0.057 0.000 0.645 29 V HN 0.114 nan 8.190 nan 0.000 0.447 30 V N -0.304 119.575 119.914 -0.058 0.000 2.323 30 V HA -0.234 3.887 4.120 0.000 0.000 0.244 30 V C 2.376 178.693 176.094 0.371 0.000 1.041 30 V CA 2.196 64.559 62.300 0.105 0.000 1.025 30 V CB -0.700 31.182 31.823 0.098 0.000 0.656 30 V HN 0.537 nan 8.190 nan 0.000 0.451 31 K N -0.133 120.456 120.400 0.315 0.000 2.147 31 K HA -0.286 4.034 4.320 0.000 0.000 0.205 31 K C 2.264 178.992 176.600 0.213 0.000 1.049 31 K CA 1.763 58.194 56.287 0.239 0.000 0.936 31 K CB -0.045 32.556 32.500 0.170 0.000 0.722 31 K HN 0.380 nan 8.250 nan 0.000 0.446 32 Q N 0.397 120.297 119.800 0.165 0.000 2.016 32 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 32 Q C 1.779 177.834 176.000 0.092 0.000 0.978 32 Q CA 1.879 57.745 55.803 0.104 0.000 0.833 32 Q CB -0.622 28.163 28.738 0.078 0.000 0.895 32 Q HN 0.388 nan 8.270 nan 0.000 0.427 33 F N -0.244 119.679 119.950 -0.044 0.000 2.115 33 F HA -0.260 4.267 4.527 0.000 0.000 0.300 33 F C 1.489 177.150 175.800 -0.231 0.000 1.092 33 F CA 1.607 59.508 58.000 -0.165 0.000 1.245 33 F CB -0.351 38.493 39.000 -0.259 0.000 0.995 33 F HN 0.153 nan 8.300 nan 0.000 0.481 34 F N 0.687 120.653 119.950 0.028 0.000 2.113 34 F HA -0.172 4.355 4.527 0.000 0.000 0.297 34 F C 2.423 178.141 175.800 -0.136 0.000 1.103 34 F CA 1.565 59.519 58.000 -0.078 0.000 1.248 34 F CB -1.061 37.925 39.000 -0.022 0.000 0.999 34 F HN -0.054 nan 8.300 nan 0.000 0.475 35 N N 0.428 119.180 118.700 0.087 0.000 2.205 35 N HA -0.176 4.564 4.740 0.000 0.000 0.186 35 N C 1.316 176.791 175.510 -0.059 0.000 1.015 35 N CA 1.525 54.584 53.050 0.015 0.000 0.862 35 N CB -0.484 38.016 38.487 0.022 0.000 0.986 35 N HN 0.272 nan 8.380 nan 0.000 0.429 36 D N 0.350 120.672 120.400 -0.130 0.000 2.178 36 D HA -0.044 4.596 4.640 0.000 0.000 0.202 36 D C 0.867 177.030 176.300 -0.227 0.000 0.974 36 D CA 0.723 54.613 54.000 -0.183 0.000 0.841 36 D CB -0.345 40.310 40.800 -0.242 0.000 0.953 36 D HN 0.324 nan 8.370 nan 0.000 0.478 37 N N 0.004 118.523 118.700 -0.301 0.000 2.313 37 N HA 0.100 4.840 4.740 0.000 0.000 0.207 37 N C 0.701 176.139 175.510 -0.120 0.000 1.141 37 N CA 0.307 53.203 53.050 -0.257 0.000 0.830 37 N CB 0.943 39.206 38.487 -0.373 0.000 1.008 37 N HN 0.110 nan 8.380 nan 0.000 0.481 38 G N 1.184 109.934 108.800 -0.083 0.000 2.221 38 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 38 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 38 G C 0.002 174.896 174.900 -0.010 0.000 1.041 38 G CA 0.556 45.632 45.100 -0.041 0.000 0.807 38 G HN 0.295 nan 8.290 nan 0.000 0.502 39 V N -2.525 117.402 119.914 0.021 0.000 2.419 39 V HA 0.706 4.827 4.120 0.000 0.000 0.287 39 V C -0.494 175.631 176.094 0.051 0.000 1.017 39 V CA -1.329 61.005 62.300 0.057 0.000 0.844 39 V CB 1.891 33.800 31.823 0.143 0.000 1.011 39 V HN 0.137 nan 8.190 nan 0.000 0.429 40 D N 3.514 123.909 120.400 -0.007 0.000 2.264 40 D HA 0.764 5.404 4.640 0.000 0.000 0.250 40 D C 0.381 176.621 176.300 -0.099 0.000 1.113 40 D CA 1.099 55.078 54.000 -0.034 0.000 0.871 40 D CB 1.742 42.525 40.800 -0.028 0.000 1.167 40 D HN 1.063 nan 8.370 nan 0.000 0.447 41 G N 1.775 110.485 108.800 -0.151 0.000 2.645 41 G HA2 0.523 4.484 3.960 0.000 0.000 0.292 41 G HA3 0.523 4.484 3.960 0.000 0.000 0.292 41 G C -1.397 173.356 174.900 -0.246 0.000 1.415 41 G CA -0.548 44.406 45.100 -0.244 0.000 0.785 41 G HN 0.374 nan 8.290 nan 0.000 0.483 42 E N -1.183 118.845 120.200 -0.286 0.000 2.356 42 E HA 0.513 4.863 4.350 0.000 0.000 0.275 42 E C -1.792 174.643 176.600 -0.275 0.000 0.904 42 E CA -0.798 55.476 56.400 -0.210 0.000 0.757 42 E CB 1.502 31.160 29.700 -0.069 0.000 1.232 42 E HN 0.443 nan 8.360 nan 0.000 0.442 43 W N 2.943 124.190 121.300 -0.088 0.000 2.485 43 W HA 0.284 4.945 4.660 0.001 0.000 0.315 43 W C 0.382 176.820 176.519 -0.134 0.000 1.304 43 W CA -0.141 57.135 57.345 -0.116 0.000 1.345 43 W CB 0.747 30.136 29.460 -0.119 0.000 1.368 43 W HN 0.342 nan 8.180 nan 0.000 0.497 44 T N 0.402 114.999 114.554 0.071 0.000 2.918 44 T HA 0.479 4.829 4.350 0.000 0.000 0.286 44 T C -0.743 173.973 174.700 0.026 0.000 1.026 44 T CA -0.854 61.276 62.100 0.051 0.000 1.031 44 T CB 1.045 69.943 68.868 0.050 0.000 1.046 44 T HN 0.172 nan 8.240 nan 0.000 0.479 45 Y N 1.023 121.380 120.300 0.095 0.000 2.336 45 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 45 Y C 0.919 176.857 175.900 0.063 0.000 1.211 45 Y CA -0.110 58.039 58.100 0.081 0.000 1.346 45 Y CB 0.618 39.113 38.460 0.058 0.000 1.271 45 Y HN 0.660 nan 8.280 nan 0.000 0.538 46 D N 1.455 121.996 120.400 0.235 0.000 2.348 46 D HA 0.117 4.757 4.640 0.000 0.000 0.249 46 D C -0.555 175.821 176.300 0.128 0.000 1.110 46 D CA -0.374 53.713 54.000 0.145 0.000 0.967 46 D CB 0.647 41.516 40.800 0.115 0.000 1.139 46 D HN 0.438 nan 8.370 nan 0.000 0.466 47 D N -0.205 120.246 120.400 0.084 0.000 2.360 47 D HA 0.301 4.941 4.640 0.000 0.000 0.242 47 D C 0.098 176.431 176.300 0.055 0.000 1.184 47 D CA -0.210 53.826 54.000 0.060 0.000 0.930 47 D CB 0.564 41.390 40.800 0.044 0.000 1.161 47 D HN 0.316 nan 8.370 nan 0.000 0.447 48 A N 0.840 123.683 122.820 0.039 0.000 2.531 48 A HA 0.349 4.670 4.320 0.000 0.000 0.236 48 A C 0.165 177.770 177.584 0.034 0.000 1.062 48 A CA 0.291 52.348 52.037 0.033 0.000 0.760 48 A CB 0.071 19.083 19.000 0.020 0.000 0.995 48 A HN 0.431 nan 8.150 nan 0.000 0.501 49 T N 2.937 117.512 114.554 0.034 0.000 2.886 49 T HA 0.495 4.845 4.350 0.000 0.000 0.292 49 T C -0.626 174.093 174.700 0.031 0.000 1.012 49 T CA -0.662 61.459 62.100 0.034 0.000 0.982 49 T CB 1.390 70.281 68.868 0.038 0.000 1.018 49 T HN 0.646 nan 8.240 nan 0.000 0.451 50 K N 1.752 122.173 120.400 0.035 0.000 2.259 50 K HA 0.724 5.044 4.320 0.000 0.000 0.252 50 K C -0.683 175.947 176.600 0.050 0.000 0.936 50 K CA -0.842 55.467 56.287 0.037 0.000 0.810 50 K CB 1.998 34.523 32.500 0.041 0.000 1.143 50 K HN 0.445 nan 8.250 nan 0.000 0.427 51 T N 1.751 116.332 114.554 0.045 0.000 2.861 51 T HA 0.283 4.633 4.350 0.000 0.000 0.287 51 T C -1.178 173.566 174.700 0.073 0.000 1.003 51 T CA -0.605 61.533 62.100 0.063 0.000 0.977 51 T CB 0.595 69.484 68.868 0.035 0.000 0.996 51 T HN 0.349 nan 8.240 nan 0.000 0.448 52 F N 3.620 123.572 119.950 0.004 0.000 2.438 52 F HA 0.332 4.859 4.527 0.001 0.000 0.360 52 F C 0.421 176.223 175.800 0.002 0.000 1.118 52 F CA -0.256 57.746 58.000 0.003 0.000 1.164 52 F CB 0.196 39.198 39.000 0.002 0.000 1.131 52 F HN 0.381 nan 8.300 nan 0.000 0.527 53 T N 6.186 120.448 114.554 -0.486 0.000 2.743 53 T HA 0.330 4.681 4.350 0.000 0.000 0.292 53 T C -0.201 174.253 174.700 -0.409 0.000 0.972 53 T CA -0.597 61.314 62.100 -0.315 0.000 0.967 53 T CB 0.976 69.716 68.868 -0.212 0.000 0.926 53 T HN 0.257 nan 8.240 nan 0.000 0.459 54 V N 4.569 124.375 119.914 -0.181 0.000 2.521 54 V HA 0.088 4.208 4.120 0.000 0.000 0.286 54 V C 1.091 177.131 176.094 -0.089 0.000 1.034 54 V CA -0.215 62.028 62.300 -0.094 0.000 1.045 54 V CB 0.466 32.303 31.823 0.024 0.000 0.974 54 V HN 0.942 nan 8.190 nan 0.000 0.480 55 T N 6.162 120.665 114.554 -0.084 0.000 2.902 55 T HA 0.145 4.495 4.350 0.000 0.000 0.301 55 T C 0.150 174.832 174.700 -0.031 0.000 1.012 55 T CA -0.061 62.002 62.100 -0.061 0.000 1.151 55 T CB 0.228 69.067 68.868 -0.049 0.000 0.946 55 T HN 0.680 nan 8.240 nan 0.000 0.542 56 E N 0.000 120.181 120.200 -0.031 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.388 56.400 -0.019 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