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_D DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNXX XXXXXXXXXA 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 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.522 32.600 -0.130 0.000 1.302 2 Q N 2.431 122.035 119.800 -0.328 0.000 2.330 2 Q HA 0.637 4.976 4.340 -0.002 0.000 0.269 2 Q C -2.048 173.719 176.000 -0.389 0.000 1.022 2 Q CA -0.489 55.181 55.803 -0.221 0.000 0.796 2 Q CB 1.584 30.262 28.738 -0.100 0.000 1.271 2 Q HN 0.767 nan 8.270 nan 0.000 0.450 3 Y N 1.810 122.161 120.300 0.086 0.000 2.377 3 Y HA 0.463 5.012 4.550 -0.001 0.000 0.339 3 Y C -0.196 175.771 175.900 0.112 0.000 1.011 3 Y CA -0.734 57.423 58.100 0.096 0.000 1.093 3 Y CB 1.863 40.392 38.460 0.115 0.000 1.201 3 Y HN 0.388 nan 8.280 nan 0.000 0.455 4 K N 2.152 122.689 120.400 0.230 0.000 2.378 4 K HA 0.796 5.115 4.320 -0.002 0.000 0.252 4 K C -1.972 174.708 176.600 0.132 0.000 0.931 4 K CA -0.695 55.688 56.287 0.160 0.000 0.794 4 K CB 1.690 34.243 32.500 0.088 0.000 1.181 4 K HN 0.525 nan 8.250 nan 0.000 0.425 5 V N 5.648 125.618 119.914 0.093 0.000 2.577 5 V HA 0.455 4.574 4.120 -0.002 0.000 0.303 5 V C -0.640 175.387 176.094 -0.111 0.000 1.042 5 V CA -0.795 61.498 62.300 -0.013 0.000 0.872 5 V CB 1.743 33.548 31.823 -0.029 0.000 0.998 5 V HN 0.672 nan 8.190 nan 0.000 0.423 6 I N 5.730 126.227 120.570 -0.122 0.000 2.378 6 I HA 0.528 4.697 4.170 -0.002 0.000 0.291 6 I C -0.803 175.205 176.117 -0.183 0.000 0.992 6 I CA -0.511 60.711 61.300 -0.130 0.000 1.154 6 I CB 1.630 39.587 38.000 -0.071 0.000 1.315 6 I HN 0.314 nan 8.210 nan 0.000 0.448 7 L N 6.704 127.803 121.223 -0.208 0.000 2.372 7 L HA 0.534 4.872 4.340 -0.002 0.000 0.273 7 L C -0.480 176.309 176.870 -0.136 0.000 0.989 7 L CA -0.352 54.363 54.840 -0.208 0.000 0.841 7 L CB 1.109 42.982 42.059 -0.309 0.000 1.225 7 L HN 0.844 nan 8.230 nan 0.000 0.414 21 V N 2.196 122.091 119.914 -0.032 0.000 2.655 21 V HA 0.442 4.561 4.120 -0.002 0.000 0.301 21 V C -1.855 174.219 176.094 -0.033 0.000 1.082 21 V CA -0.455 61.826 62.300 -0.032 0.000 0.899 21 V CB 1.659 33.447 31.823 -0.057 0.000 1.014 21 V HN 0.530 nan 8.190 nan 0.000 0.429 22 D N 3.631 124.026 120.400 -0.009 0.000 2.338 22 D HA 0.493 5.132 4.640 -0.002 0.000 0.255 22 D C 1.080 177.383 176.300 0.006 0.000 1.237 22 D CA 0.549 54.546 54.000 -0.004 0.000 0.883 22 D CB 1.965 42.771 40.800 0.009 0.000 1.087 22 D HN 0.645 nan 8.370 nan 0.000 0.485 23 A N 4.330 127.132 122.820 -0.030 0.000 1.908 23 A HA -0.106 4.213 4.320 -0.002 0.000 0.218 23 A C 2.163 179.747 177.584 0.000 0.000 1.181 23 A CA 1.931 53.941 52.037 -0.046 0.000 0.627 23 A CB -0.866 18.076 19.000 -0.097 0.000 0.818 23 A HN 0.678 nan 8.150 nan 0.000 0.445 24 A N -0.261 122.554 122.820 -0.008 0.000 1.908 24 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 24 A C 2.475 180.072 177.584 0.022 0.000 1.181 24 A CA 2.804 54.839 52.037 -0.003 0.000 0.627 24 A CB -1.500 17.503 19.000 0.005 0.000 0.818 24 A HN 0.836 nan 8.150 nan 0.000 0.445 25 T N -3.214 111.366 114.554 0.043 0.000 2.821 25 T HA -0.150 4.198 4.350 -0.002 0.000 0.267 25 T C 1.721 176.460 174.700 0.065 0.000 1.046 25 T CA 1.415 63.545 62.100 0.049 0.000 1.139 25 T CB -0.579 68.316 68.868 0.045 0.000 0.871 25 T HN 0.409 nan 8.240 nan 0.000 0.454 26 F N 2.494 122.410 119.950 -0.057 0.000 2.095 26 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 26 F C 2.295 178.070 175.800 -0.042 0.000 1.104 26 F CA 1.733 59.697 58.000 -0.060 0.000 1.232 26 F CB -0.367 38.565 39.000 -0.113 0.000 0.987 26 F HN 0.181 nan 8.300 nan 0.000 0.475 27 E N 0.324 120.452 120.200 -0.121 0.000 2.038 27 E HA -0.297 4.051 4.350 -0.002 0.000 0.195 27 E C 2.239 178.908 176.600 0.115 0.000 1.000 27 E CA 1.646 57.903 56.400 -0.239 0.000 0.803 27 E CB -0.330 29.140 29.700 -0.384 0.000 0.750 27 E HN 0.425 nan 8.360 nan 0.000 0.448 28 K N 0.862 121.300 120.400 0.063 0.000 2.063 28 K HA -0.164 4.155 4.320 -0.002 0.000 0.208 28 K C 2.141 178.786 176.600 0.074 0.000 1.048 28 K CA 1.199 57.542 56.287 0.094 0.000 0.928 28 K CB -0.029 32.507 32.500 0.059 0.000 0.713 28 K HN -0.041 nan 8.250 nan 0.000 0.442 29 V N 0.662 120.577 119.914 0.003 0.000 2.287 29 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 29 V C 2.326 178.427 176.094 0.013 0.000 1.053 29 V CA 1.691 63.983 62.300 -0.014 0.000 1.027 29 V CB -0.198 31.582 31.823 -0.070 0.000 0.646 29 V HN 0.182 nan 8.190 nan 0.000 0.447 30 V N -0.103 119.781 119.914 -0.050 0.000 2.295 30 V HA -0.294 3.825 4.120 -0.002 0.000 0.246 30 V C 2.410 178.727 176.094 0.371 0.000 1.049 30 V CA 2.415 64.781 62.300 0.110 0.000 1.024 30 V CB -0.695 31.195 31.823 0.112 0.000 0.648 30 V HN 0.570 nan 8.190 nan 0.000 0.447 31 K N -0.179 120.426 120.400 0.341 0.000 2.063 31 K HA -0.305 4.014 4.320 -0.002 0.000 0.208 31 K C 2.294 179.023 176.600 0.214 0.000 1.048 31 K CA 2.039 58.481 56.287 0.258 0.000 0.928 31 K CB -0.155 32.467 32.500 0.203 0.000 0.713 31 K HN 0.370 nan 8.250 nan 0.000 0.442 32 Q N 0.377 120.273 119.800 0.159 0.000 2.061 32 Q HA -0.203 4.135 4.340 -0.002 0.000 0.204 32 Q C 1.808 177.859 176.000 0.084 0.000 0.984 32 Q CA 2.014 57.876 55.803 0.099 0.000 0.846 32 Q CB -0.579 28.205 28.738 0.077 0.000 0.902 32 Q HN 0.435 nan 8.270 nan 0.000 0.421 33 F N -0.392 119.526 119.950 -0.053 0.000 2.120 33 F HA -0.215 4.311 4.527 -0.002 0.000 0.300 33 F C 1.454 177.121 175.800 -0.221 0.000 1.095 33 F CA 1.520 59.413 58.000 -0.180 0.000 1.249 33 F CB -0.431 38.382 39.000 -0.312 0.000 0.995 33 F HN 0.145 nan 8.300 nan 0.000 0.480 34 F N 0.777 120.639 119.950 -0.146 0.000 2.206 34 F HA -0.151 4.374 4.527 -0.003 0.000 0.298 34 F C 2.298 177.965 175.800 -0.222 0.000 1.090 34 F CA 1.369 59.221 58.000 -0.247 0.000 1.323 34 F CB -1.002 37.936 39.000 -0.103 0.000 1.028 34 F HN -0.031 nan 8.300 nan 0.000 0.492 35 N N 0.319 119.040 118.700 0.034 0.000 2.223 35 N HA -0.161 4.578 4.740 -0.002 0.000 0.185 35 N C 1.275 176.739 175.510 -0.077 0.000 1.016 35 N CA 1.436 54.478 53.050 -0.013 0.000 0.863 35 N CB -0.540 37.950 38.487 0.006 0.000 0.983 35 N HN 0.243 nan 8.380 nan 0.000 0.429 36 D N 0.300 120.616 120.400 -0.140 0.000 2.219 36 D HA -0.016 4.622 4.640 -0.002 0.000 0.205 36 D C 0.739 176.903 176.300 -0.226 0.000 0.970 36 D CA 0.667 54.566 54.000 -0.169 0.000 0.851 36 D CB -0.249 40.444 40.800 -0.177 0.000 0.943 36 D HN 0.308 nan 8.370 nan 0.000 0.488 37 N N -0.356 118.150 118.700 -0.323 0.000 2.276 37 N HA 0.118 4.856 4.740 -0.002 0.000 0.212 37 N C 0.952 176.375 175.510 -0.144 0.000 1.127 37 N CA 0.410 53.288 53.050 -0.287 0.000 0.834 37 N CB 1.337 39.548 38.487 -0.459 0.000 1.014 37 N HN 0.150 nan 8.380 nan 0.000 0.491 38 G N 0.823 109.562 108.800 -0.102 0.000 2.205 38 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.261 38 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.261 38 G C 0.219 175.101 174.900 -0.030 0.000 0.980 38 G CA 0.573 45.639 45.100 -0.056 0.000 0.632 38 G HN 0.276 nan 8.290 nan 0.000 0.533 39 V N -0.862 119.048 119.914 -0.007 0.000 2.347 39 V HA 0.721 4.839 4.120 -0.002 0.000 0.280 39 V C -0.186 175.907 176.094 -0.002 0.000 1.021 39 V CA -0.868 61.436 62.300 0.007 0.000 0.847 39 V CB 1.673 33.523 31.823 0.044 0.000 0.990 39 V HN 0.242 nan 8.190 nan 0.000 0.444 40 D N 3.514 123.891 120.400 -0.039 0.000 2.210 40 D HA 0.763 5.401 4.640 -0.002 0.000 0.249 40 D C 0.298 176.529 176.300 -0.116 0.000 1.062 40 D CA 0.733 54.700 54.000 -0.054 0.000 0.891 40 D CB 1.735 42.511 40.800 -0.039 0.000 1.186 40 D HN 1.081 nan 8.370 nan 0.000 0.432 41 G N 1.687 110.396 108.800 -0.152 0.000 2.608 41 G HA2 0.498 4.457 3.960 -0.002 0.000 0.291 41 G HA3 0.498 4.457 3.960 -0.002 0.000 0.291 41 G C -1.529 173.242 174.900 -0.216 0.000 1.425 41 G CA -0.705 44.259 45.100 -0.227 0.000 0.787 41 G HN 0.393 nan 8.290 nan 0.000 0.484 42 E N -0.923 119.136 120.200 -0.234 0.000 2.393 42 E HA 0.343 4.692 4.350 -0.002 0.000 0.273 42 E C -1.410 175.058 176.600 -0.220 0.000 0.918 42 E CA -0.610 55.698 56.400 -0.152 0.000 0.773 42 E CB 2.313 31.996 29.700 -0.029 0.000 1.275 42 E HN 0.500 nan 8.360 nan 0.000 0.451 43 W N 1.731 123.016 121.300 -0.025 0.000 2.335 43 W HA 0.275 4.933 4.660 -0.003 0.000 0.306 43 W C 0.584 177.087 176.519 -0.026 0.000 1.216 43 W CA -0.044 57.279 57.345 -0.036 0.000 1.237 43 W CB 0.935 30.375 29.460 -0.034 0.000 1.243 43 W HN 0.254 nan 8.180 nan 0.000 0.493 44 T N 0.196 114.855 114.554 0.176 0.000 2.908 44 T HA 0.471 4.819 4.350 -0.002 0.000 0.290 44 T C -0.874 173.915 174.700 0.149 0.000 1.034 44 T CA -0.897 61.297 62.100 0.157 0.000 1.010 44 T CB 1.040 69.970 68.868 0.102 0.000 1.068 44 T HN 0.177 nan 8.240 nan 0.000 0.481 45 Y N 1.178 121.541 120.300 0.105 0.000 2.346 45 Y HA 0.359 4.907 4.550 -0.003 0.000 0.330 45 Y C 0.886 176.828 175.900 0.070 0.000 1.178 45 Y CA 0.112 58.265 58.100 0.089 0.000 1.331 45 Y CB 0.593 39.091 38.460 0.063 0.000 1.253 45 Y HN 0.665 nan 8.280 nan 0.000 0.529 46 D N 1.655 122.190 120.400 0.225 0.000 2.312 46 D HA 0.117 4.756 4.640 -0.002 0.000 0.248 46 D C -0.757 175.632 176.300 0.149 0.000 1.086 46 D CA -0.417 53.670 54.000 0.145 0.000 0.948 46 D CB 0.660 41.526 40.800 0.110 0.000 1.162 46 D HN 0.409 nan 8.370 nan 0.000 0.446 47 D N 0.208 120.667 120.400 0.097 0.000 2.399 47 D HA 0.281 4.919 4.640 -0.002 0.000 0.241 47 D C 0.286 176.630 176.300 0.073 0.000 1.133 47 D CA -0.158 53.886 54.000 0.075 0.000 0.890 47 D CB 0.633 41.463 40.800 0.050 0.000 1.201 47 D HN 0.343 nan 8.370 nan 0.000 0.432 48 A N 2.239 125.095 122.820 0.061 0.000 2.615 48 A HA 0.210 4.528 4.320 -0.002 0.000 0.230 48 A C 0.358 177.973 177.584 0.051 0.000 1.062 48 A CA 0.448 52.519 52.037 0.056 0.000 0.758 48 A CB 0.070 19.091 19.000 0.036 0.000 0.995 48 A HN 0.474 nan 8.150 nan 0.000 0.511 49 T N 2.605 117.189 114.554 0.050 0.000 2.886 49 T HA 0.518 4.867 4.350 -0.002 0.000 0.292 49 T C -0.592 174.133 174.700 0.042 0.000 1.012 49 T CA -0.639 61.488 62.100 0.045 0.000 0.982 49 T CB 1.340 70.236 68.868 0.047 0.000 1.018 49 T HN 0.623 nan 8.240 nan 0.000 0.451 50 K N 1.823 122.250 120.400 0.044 0.000 2.270 50 K HA 0.653 4.972 4.320 -0.002 0.000 0.255 50 K C -0.744 175.892 176.600 0.061 0.000 0.936 50 K CA -0.795 55.520 56.287 0.047 0.000 0.809 50 K CB 2.087 34.618 32.500 0.052 0.000 1.131 50 K HN 0.464 nan 8.250 nan 0.000 0.427 51 T N 2.087 116.674 114.554 0.055 0.000 2.797 51 T HA 0.247 4.596 4.350 -0.002 0.000 0.279 51 T C -0.810 173.945 174.700 0.091 0.000 0.991 51 T CA -0.546 61.598 62.100 0.073 0.000 0.979 51 T CB 0.381 69.274 68.868 0.042 0.000 0.943 51 T HN 0.326 nan 8.240 nan 0.000 0.444 52 F N 3.886 123.839 119.950 0.005 0.000 2.487 52 F HA 0.227 4.754 4.527 0.000 0.000 0.364 52 F C 0.581 176.383 175.800 0.003 0.000 1.126 52 F CA -0.279 57.724 58.000 0.004 0.000 1.135 52 F CB -0.057 38.945 39.000 0.004 0.000 1.127 52 F HN 0.377 nan 8.300 nan 0.000 0.559 53 T N 6.637 120.924 114.554 -0.445 0.000 2.727 53 T HA 0.279 4.628 4.350 -0.002 0.000 0.298 53 T C 0.019 174.452 174.700 -0.444 0.000 0.942 53 T CA -0.521 61.384 62.100 -0.326 0.000 0.997 53 T CB 0.376 69.123 68.868 -0.202 0.000 0.917 53 T HN 0.278 nan 8.240 nan 0.000 0.487 54 V N 4.684 124.455 119.914 -0.238 0.000 2.673 54 V HA 0.027 4.146 4.120 -0.002 0.000 0.303 54 V C 1.548 177.572 176.094 -0.117 0.000 1.046 54 V CA 0.445 62.664 62.300 -0.135 0.000 1.126 54 V CB 0.753 32.574 31.823 -0.003 0.000 0.934 54 V HN 0.987 nan 8.190 nan 0.000 0.487 55 T N 3.264 117.762 114.554 -0.094 0.000 2.983 55 T HA 0.191 4.540 4.350 -0.002 0.000 0.250 55 T C 0.403 175.084 174.700 -0.032 0.000 1.037 55 T CA 0.484 62.545 62.100 -0.066 0.000 1.142 55 T CB 0.257 69.090 68.868 -0.059 0.000 0.876 55 T HN 0.774 nan 8.240 nan 0.000 0.455 56 E N 0.000 120.192 120.200 -0.013 0.000 0.000 56 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 56 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 56 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000