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_F 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 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.494 32.600 -0.176 0.000 1.302 2 Q N 2.183 121.877 119.800 -0.178 0.000 2.257 2 Q HA 0.465 4.803 4.340 -0.003 0.000 0.255 2 Q C -2.234 173.608 176.000 -0.263 0.000 0.920 2 Q CA -0.295 55.456 55.803 -0.087 0.000 0.927 2 Q CB 1.149 29.870 28.738 -0.028 0.000 1.229 2 Q HN 0.649 nan 8.270 nan 0.000 0.433 3 Y N 2.268 122.622 120.300 0.090 0.000 2.350 3 Y HA 0.374 4.924 4.550 -0.000 0.000 0.338 3 Y C -0.282 175.687 175.900 0.115 0.000 0.961 3 Y CA -0.740 57.418 58.100 0.097 0.000 1.100 3 Y CB 1.812 40.342 38.460 0.116 0.000 1.179 3 Y HN 0.450 nan 8.280 nan 0.000 0.454 4 K N 2.531 123.048 120.400 0.195 0.000 2.270 4 K HA 0.810 5.129 4.320 -0.003 0.000 0.255 4 K C -1.824 174.843 176.600 0.111 0.000 0.936 4 K CA -0.666 55.708 56.287 0.144 0.000 0.809 4 K CB 1.430 33.976 32.500 0.076 0.000 1.131 4 K HN 0.516 nan 8.250 nan 0.000 0.427 5 V N 5.786 125.744 119.914 0.074 0.000 2.540 5 V HA 0.462 4.581 4.120 -0.003 0.000 0.302 5 V C -0.506 175.506 176.094 -0.137 0.000 1.035 5 V CA -0.804 61.471 62.300 -0.043 0.000 0.873 5 V CB 1.636 33.400 31.823 -0.099 0.000 0.992 5 V HN 0.689 nan 8.190 nan 0.000 0.428 6 I N 5.717 126.200 120.570 -0.144 0.000 2.378 6 I HA 0.508 4.676 4.170 -0.003 0.000 0.291 6 I C -0.744 175.257 176.117 -0.194 0.000 0.992 6 I CA -0.405 60.809 61.300 -0.143 0.000 1.154 6 I CB 1.596 39.547 38.000 -0.080 0.000 1.315 6 I HN 0.305 nan 8.210 nan 0.000 0.448 7 L N 6.774 127.868 121.223 -0.214 0.000 2.356 7 L HA 0.517 4.855 4.340 -0.003 0.000 0.277 7 L C -0.251 176.538 176.870 -0.135 0.000 0.996 7 L CA -0.692 54.021 54.840 -0.212 0.000 0.822 7 L CB 1.443 43.319 42.059 -0.305 0.000 1.256 7 L HN 0.715 nan 8.230 nan 0.000 0.413 20 A N 1.138 123.944 122.820 -0.024 0.000 3.215 20 A HA 0.455 4.773 4.320 -0.003 0.000 0.269 20 A C 0.119 177.691 177.584 -0.020 0.000 1.517 20 A CA -0.182 51.842 52.037 -0.022 0.000 1.221 20 A CB -0.110 18.881 19.000 -0.015 0.000 1.160 20 A HN 0.063 nan 8.150 nan 0.000 0.620 21 V N 0.988 120.884 119.914 -0.030 0.000 2.509 21 V HA 0.130 4.249 4.120 -0.003 0.000 0.284 21 V C 0.114 176.194 176.094 -0.023 0.000 1.047 21 V CA -0.517 61.769 62.300 -0.024 0.000 0.952 21 V CB 1.510 33.308 31.823 -0.042 0.000 0.988 21 V HN 0.744 nan 8.190 nan 0.000 0.469 22 D N 3.503 123.903 120.400 -0.000 0.000 2.325 22 D HA 0.429 5.067 4.640 -0.003 0.000 0.251 22 D C 0.962 177.272 176.300 0.017 0.000 1.196 22 D CA 0.372 54.375 54.000 0.004 0.000 0.866 22 D CB 1.698 42.507 40.800 0.014 0.000 1.101 22 D HN 0.606 nan 8.370 nan 0.000 0.476 23 A N 4.152 126.964 122.820 -0.014 0.000 1.883 23 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 23 A C 2.164 179.757 177.584 0.014 0.000 1.186 23 A CA 1.814 53.837 52.037 -0.023 0.000 0.624 23 A CB -0.945 18.010 19.000 -0.075 0.000 0.822 23 A HN 0.696 nan 8.150 nan 0.000 0.444 24 A N -1.127 121.694 122.820 0.001 0.000 1.933 24 A HA -0.093 4.226 4.320 -0.003 0.000 0.218 24 A C 2.284 179.883 177.584 0.025 0.000 1.175 24 A CA 2.304 54.343 52.037 0.002 0.000 0.628 24 A CB -1.224 17.782 19.000 0.011 0.000 0.814 24 A HN 0.443 nan 8.150 nan 0.000 0.444 25 T N -0.911 113.669 114.554 0.044 0.000 2.821 25 T HA -0.103 4.245 4.350 -0.003 0.000 0.267 25 T C 1.585 176.321 174.700 0.062 0.000 1.046 25 T CA 1.461 63.591 62.100 0.050 0.000 1.139 25 T CB -0.373 68.526 68.868 0.051 0.000 0.871 25 T HN 0.521 nan 8.240 nan 0.000 0.454 26 F N 2.107 122.027 119.950 -0.050 0.000 2.102 26 F HA -0.083 4.443 4.527 -0.002 0.000 0.298 26 F C 2.235 178.017 175.800 -0.031 0.000 1.105 26 F CA 1.397 59.364 58.000 -0.054 0.000 1.239 26 F CB -0.281 38.652 39.000 -0.111 0.000 0.991 26 F HN 0.162 nan 8.300 nan 0.000 0.474 27 E N 0.344 120.455 120.200 -0.148 0.000 2.038 27 E HA -0.288 4.060 4.350 -0.003 0.000 0.195 27 E C 2.237 178.907 176.600 0.117 0.000 1.000 27 E CA 1.580 57.850 56.400 -0.215 0.000 0.803 27 E CB -0.331 29.163 29.700 -0.343 0.000 0.750 27 E HN 0.402 nan 8.360 nan 0.000 0.448 28 K N 0.924 121.358 120.400 0.058 0.000 2.020 28 K HA -0.193 4.125 4.320 -0.003 0.000 0.212 28 K C 2.149 178.785 176.600 0.060 0.000 1.050 28 K CA 1.584 57.919 56.287 0.080 0.000 0.929 28 K CB -0.120 32.410 32.500 0.050 0.000 0.714 28 K HN -0.030 nan 8.250 nan 0.000 0.443 29 V N 0.733 120.643 119.914 -0.006 0.000 2.332 29 V HA -0.234 3.884 4.120 -0.003 0.000 0.248 29 V C 2.346 178.429 176.094 -0.018 0.000 1.055 29 V CA 1.636 63.920 62.300 -0.025 0.000 1.038 29 V CB -0.186 31.599 31.823 -0.064 0.000 0.651 29 V HN 0.198 nan 8.190 nan 0.000 0.450 30 V N -0.193 119.671 119.914 -0.082 0.000 2.323 30 V HA -0.251 3.867 4.120 -0.003 0.000 0.244 30 V C 2.411 178.691 176.094 0.310 0.000 1.041 30 V CA 2.260 64.587 62.300 0.045 0.000 1.025 30 V CB -0.634 31.200 31.823 0.019 0.000 0.656 30 V HN 0.556 nan 8.190 nan 0.000 0.451 31 K N -0.110 120.474 120.400 0.307 0.000 2.063 31 K HA -0.310 4.009 4.320 -0.003 0.000 0.208 31 K C 2.283 179.003 176.600 0.199 0.000 1.048 31 K CA 2.088 58.518 56.287 0.238 0.000 0.928 31 K CB -0.140 32.462 32.500 0.169 0.000 0.713 31 K HN 0.370 nan 8.250 nan 0.000 0.442 32 Q N 0.406 120.291 119.800 0.141 0.000 2.030 32 Q HA -0.212 4.127 4.340 -0.003 0.000 0.204 32 Q C 1.832 177.876 176.000 0.074 0.000 0.986 32 Q CA 2.156 58.011 55.803 0.087 0.000 0.843 32 Q CB -0.613 28.165 28.738 0.067 0.000 0.904 32 Q HN 0.439 nan 8.270 nan 0.000 0.420 33 F N -0.369 119.530 119.950 -0.085 0.000 2.120 33 F HA -0.230 4.293 4.527 -0.007 0.000 0.300 33 F C 1.433 177.086 175.800 -0.245 0.000 1.095 33 F CA 1.484 59.361 58.000 -0.205 0.000 1.249 33 F CB -0.393 38.406 39.000 -0.335 0.000 0.995 33 F HN 0.145 nan 8.300 nan 0.000 0.480 34 F N 1.005 120.888 119.950 -0.112 0.000 2.113 34 F HA -0.118 4.410 4.527 0.001 0.000 0.297 34 F C 2.289 177.957 175.800 -0.221 0.000 1.103 34 F CA 1.976 59.837 58.000 -0.231 0.000 1.248 34 F CB -1.279 37.657 39.000 -0.107 0.000 0.999 34 F HN 0.012 nan 8.300 nan 0.000 0.475 35 N N -0.072 118.653 118.700 0.043 0.000 2.149 35 N HA -0.190 4.548 4.740 -0.003 0.000 0.188 35 N C 0.913 176.379 175.510 -0.074 0.000 1.019 35 N CA 1.205 54.248 53.050 -0.011 0.000 0.857 35 N CB -0.225 38.264 38.487 0.003 0.000 0.997 35 N HN 0.195 nan 8.380 nan 0.000 0.426 36 D N 0.188 120.510 120.400 -0.131 0.000 2.371 36 D HA -0.015 4.623 4.640 -0.003 0.000 0.221 36 D C 0.653 176.817 176.300 -0.226 0.000 0.986 36 D CA 0.714 54.617 54.000 -0.162 0.000 0.899 36 D CB -0.126 40.577 40.800 -0.162 0.000 0.902 36 D HN 0.287 nan 8.370 nan 0.000 0.530 37 N N -0.678 117.852 118.700 -0.283 0.000 2.177 37 N HA 0.132 4.870 4.740 -0.003 0.000 0.218 37 N C 0.818 176.247 175.510 -0.135 0.000 1.182 37 N CA 0.335 53.225 53.050 -0.266 0.000 0.882 37 N CB 1.738 39.959 38.487 -0.444 0.000 1.052 37 N HN 0.106 nan 8.380 nan 0.000 0.519 38 G N 0.864 109.608 108.800 -0.094 0.000 2.143 38 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.249 38 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.249 38 G C -0.110 174.771 174.900 -0.033 0.000 0.981 38 G CA 0.019 45.087 45.100 -0.055 0.000 0.665 38 G HN 0.152 nan 8.290 nan 0.000 0.528 39 V N 0.830 120.738 119.914 -0.010 0.000 2.370 39 V HA 0.574 4.692 4.120 -0.003 0.000 0.283 39 V C -0.117 175.961 176.094 -0.028 0.000 1.023 39 V CA -0.590 61.708 62.300 -0.003 0.000 0.857 39 V CB 1.750 33.614 31.823 0.069 0.000 0.985 39 V HN 0.341 nan 8.190 nan 0.000 0.443 40 D N 3.175 123.534 120.400 -0.067 0.000 2.168 40 D HA 0.753 5.391 4.640 -0.003 0.000 0.246 40 D C 0.186 176.400 176.300 -0.143 0.000 1.050 40 D CA 0.383 54.335 54.000 -0.079 0.000 0.857 40 D CB 1.871 42.637 40.800 -0.056 0.000 1.169 40 D HN 0.805 nan 8.370 nan 0.000 0.453 41 G N 1.786 110.483 108.800 -0.172 0.000 2.550 41 G HA2 0.511 4.469 3.960 -0.003 0.000 0.293 41 G HA3 0.511 4.469 3.960 -0.003 0.000 0.293 41 G C -1.554 173.210 174.900 -0.227 0.000 1.402 41 G CA -0.692 44.263 45.100 -0.242 0.000 0.784 41 G HN 0.358 nan 8.290 nan 0.000 0.482 42 E N -1.010 119.040 120.200 -0.249 0.000 2.408 42 E HA 0.325 4.674 4.350 -0.003 0.000 0.275 42 E C -1.504 174.970 176.600 -0.209 0.000 0.935 42 E CA -0.599 55.702 56.400 -0.164 0.000 0.775 42 E CB 2.259 31.934 29.700 -0.041 0.000 1.277 42 E HN 0.518 nan 8.360 nan 0.000 0.455 43 W N 2.008 123.285 121.300 -0.037 0.000 2.416 43 W HA 0.230 4.887 4.660 -0.004 0.000 0.318 43 W C 0.594 177.077 176.519 -0.060 0.000 1.150 43 W CA -0.210 57.102 57.345 -0.054 0.000 1.392 43 W CB 0.782 30.207 29.460 -0.058 0.000 1.311 43 W HN 0.227 nan 8.180 nan 0.000 0.436 44 T N 0.213 114.869 114.554 0.171 0.000 2.902 44 T HA 0.404 4.753 4.350 -0.003 0.000 0.283 44 T C -0.683 174.089 174.700 0.121 0.000 1.009 44 T CA -0.737 61.445 62.100 0.137 0.000 1.051 44 T CB 0.967 69.893 68.868 0.097 0.000 0.999 44 T HN 0.190 nan 8.240 nan 0.000 0.474 45 Y N 1.462 121.827 120.300 0.107 0.000 2.377 45 Y HA 0.279 4.827 4.550 -0.002 0.000 0.330 45 Y C 0.906 176.849 175.900 0.072 0.000 1.108 45 Y CA -0.044 58.108 58.100 0.087 0.000 1.308 45 Y CB 0.539 39.035 38.460 0.061 0.000 1.216 45 Y HN 0.681 nan 8.280 nan 0.000 0.518 46 D N 2.221 122.753 120.400 0.220 0.000 2.329 46 D HA 0.072 4.710 4.640 -0.003 0.000 0.246 46 D C -0.474 175.908 176.300 0.138 0.000 1.111 46 D CA -0.266 53.822 54.000 0.147 0.000 0.941 46 D CB 0.625 41.492 40.800 0.113 0.000 1.169 46 D HN 0.449 nan 8.370 nan 0.000 0.441 47 D N -0.151 120.305 120.400 0.093 0.000 2.362 47 D HA 0.286 4.925 4.640 -0.003 0.000 0.242 47 D C 0.034 176.373 176.300 0.065 0.000 1.132 47 D CA -0.161 53.880 54.000 0.070 0.000 0.907 47 D CB 0.850 41.680 40.800 0.051 0.000 1.195 47 D HN 0.319 nan 8.370 nan 0.000 0.429 48 A N 1.415 124.266 122.820 0.051 0.000 2.520 48 A HA 0.391 4.709 4.320 -0.003 0.000 0.235 48 A C 0.523 178.131 177.584 0.041 0.000 1.065 48 A CA 0.150 52.213 52.037 0.044 0.000 0.764 48 A CB 0.016 19.034 19.000 0.031 0.000 1.002 48 A HN 0.578 nan 8.150 nan 0.000 0.502 49 T N -0.100 114.478 114.554 0.039 0.000 2.903 49 T HA 0.724 5.072 4.350 -0.003 0.000 0.299 49 T C -0.775 173.945 174.700 0.034 0.000 1.093 49 T CA -1.015 61.107 62.100 0.037 0.000 1.002 49 T CB 1.564 70.455 68.868 0.038 0.000 1.127 49 T HN 0.668 nan 8.240 nan 0.000 0.488 50 K N 0.713 121.135 120.400 0.037 0.000 2.385 50 K HA 0.762 5.080 4.320 -0.003 0.000 0.248 50 K C -0.925 175.705 176.600 0.051 0.000 0.955 50 K CA -0.906 55.404 56.287 0.040 0.000 0.816 50 K CB 2.474 35.001 32.500 0.045 0.000 1.250 50 K HN 0.675 nan 8.250 nan 0.000 0.434 51 T N 1.063 115.647 114.554 0.050 0.000 2.900 51 T HA 0.328 4.676 4.350 -0.003 0.000 0.295 51 T C -1.462 173.291 174.700 0.088 0.000 1.044 51 T CA -0.639 61.502 62.100 0.068 0.000 0.995 51 T CB 0.772 69.662 68.868 0.037 0.000 1.072 51 T HN 0.380 nan 8.240 nan 0.000 0.473 52 F N 3.306 123.257 119.950 0.003 0.000 2.413 52 F HA 0.387 4.912 4.527 -0.003 0.000 0.359 52 F C 0.336 176.136 175.800 0.001 0.000 1.122 52 F CA -0.381 57.620 58.000 0.002 0.000 1.160 52 F CB 0.272 39.273 39.000 0.002 0.000 1.146 52 F HN 0.385 nan 8.300 nan 0.000 0.514 53 T N 6.209 120.466 114.554 -0.494 0.000 2.733 53 T HA 0.339 4.687 4.350 -0.003 0.000 0.294 53 T C -0.097 174.325 174.700 -0.464 0.000 0.956 53 T CA -0.567 61.327 62.100 -0.343 0.000 0.987 53 T CB 0.930 69.663 68.868 -0.225 0.000 0.920 53 T HN 0.285 nan 8.240 nan 0.000 0.470 54 V N 4.139 123.913 119.914 -0.233 0.000 2.637 54 V HA 0.092 4.210 4.120 -0.003 0.000 0.296 54 V C 1.043 177.068 176.094 -0.115 0.000 1.046 54 V CA -0.188 62.028 62.300 -0.140 0.000 1.066 54 V CB 0.840 32.661 31.823 -0.004 0.000 0.968 54 V HN 0.937 nan 8.190 nan 0.000 0.483 55 T N 6.458 120.955 114.554 -0.096 0.000 2.978 55 T HA 0.211 4.559 4.350 -0.003 0.000 0.278 55 T C -0.008 174.673 174.700 -0.033 0.000 0.945 55 T CA 0.015 62.076 62.100 -0.066 0.000 1.070 55 T CB -0.661 68.176 68.868 -0.052 0.000 0.948 55 T HN 0.829 nan 8.240 nan 0.000 0.617 56 E N 0.000 120.181 120.200 -0.032 0.000 0.000 56 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 56 E CA 0.000 56.389 56.400 -0.018 0.000 0.000 56 E CB 0.000 29.692 29.700 -0.013 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000