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_G DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGX 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 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 Q N 2.415 122.140 119.800 -0.126 0.000 2.256 2 Q HA 0.431 4.771 4.340 0.000 0.000 0.254 2 Q C -2.227 173.627 176.000 -0.244 0.000 0.916 2 Q CA -0.240 55.526 55.803 -0.060 0.000 0.932 2 Q CB 1.005 29.729 28.738 -0.024 0.000 1.207 2 Q HN 0.647 nan 8.270 nan 0.000 0.426 3 Y N 2.533 122.884 120.300 0.085 0.000 2.341 3 Y HA 0.377 4.928 4.550 0.000 0.000 0.338 3 Y C -0.191 175.774 175.900 0.109 0.000 0.965 3 Y CA -0.706 57.449 58.100 0.092 0.000 1.108 3 Y CB 1.784 40.311 38.460 0.112 0.000 1.180 3 Y HN 0.470 nan 8.280 nan 0.000 0.458 4 K N 2.361 122.868 120.400 0.179 0.000 2.259 4 K HA 0.842 5.163 4.320 0.000 0.000 0.252 4 K C -1.830 174.829 176.600 0.098 0.000 0.936 4 K CA -0.712 55.653 56.287 0.130 0.000 0.810 4 K CB 1.532 34.068 32.500 0.060 0.000 1.143 4 K HN 0.509 nan 8.250 nan 0.000 0.427 5 V N 5.402 125.345 119.914 0.048 0.000 2.638 5 V HA 0.446 4.566 4.120 0.000 0.000 0.306 5 V C -0.621 175.375 176.094 -0.164 0.000 1.052 5 V CA -0.802 61.450 62.300 -0.080 0.000 0.885 5 V CB 1.698 33.409 31.823 -0.187 0.000 0.999 5 V HN 0.683 nan 8.190 nan 0.000 0.424 6 I N 5.295 125.766 120.570 -0.164 0.000 2.378 6 I HA 0.423 4.593 4.170 0.000 0.000 0.291 6 I C 0.279 176.274 176.117 -0.204 0.000 0.992 6 I CA -0.167 61.040 61.300 -0.155 0.000 1.154 6 I CB 1.756 39.701 38.000 -0.091 0.000 1.315 6 I HN 0.517 nan 8.210 nan 0.000 0.448 7 L N 4.310 125.402 121.223 -0.218 0.000 2.783 7 L HA 0.225 4.565 4.340 0.000 0.000 0.174 7 L C 1.619 178.411 176.870 -0.131 0.000 1.235 7 L CA 0.070 54.783 54.840 -0.212 0.000 0.862 7 L CB -0.259 41.629 42.059 -0.285 0.000 1.249 7 L HN 0.570 nan 8.230 nan 0.000 0.518 8 N N 0.295 118.929 118.700 -0.110 0.000 2.122 8 N HA 0.171 4.912 4.740 0.000 0.000 0.187 8 N C 0.600 176.075 175.510 -0.057 0.000 1.065 8 N CA 1.413 54.421 53.050 -0.071 0.000 0.960 8 N CB -0.520 37.934 38.487 -0.054 0.000 1.115 8 N HN 0.379 nan 8.380 nan 0.000 0.482 20 A N 1.183 123.992 122.820 -0.019 0.000 2.571 20 A HA 0.371 4.691 4.320 0.000 0.000 0.274 20 A C 0.620 178.197 177.584 -0.011 0.000 1.196 20 A CA -0.078 51.951 52.037 -0.013 0.000 0.957 20 A CB 0.506 19.502 19.000 -0.008 0.000 1.150 20 A HN -0.049 nan 8.150 nan 0.000 0.539 21 V N 2.037 121.940 119.914 -0.018 0.000 2.475 21 V HA -0.028 4.092 4.120 0.000 0.000 0.292 21 V C 0.162 176.251 176.094 -0.010 0.000 1.003 21 V CA 0.237 62.529 62.300 -0.013 0.000 1.120 21 V CB 0.188 31.991 31.823 -0.034 0.000 0.937 21 V HN 0.539 nan 8.190 nan 0.000 0.476 22 D N 4.443 124.852 120.400 0.014 0.000 2.358 22 D HA 0.382 5.022 4.640 0.000 0.000 0.258 22 D C 0.985 177.310 176.300 0.041 0.000 1.223 22 D CA 0.507 54.520 54.000 0.021 0.000 0.886 22 D CB 1.506 42.323 40.800 0.029 0.000 1.120 22 D HN 0.603 nan 8.370 nan 0.000 0.482 23 A N 4.106 126.934 122.820 0.012 0.000 1.902 23 A HA -0.081 4.240 4.320 0.000 0.000 0.217 23 A C 2.160 179.772 177.584 0.047 0.000 1.181 23 A CA 1.713 53.758 52.037 0.013 0.000 0.623 23 A CB -0.839 18.132 19.000 -0.048 0.000 0.818 23 A HN 0.681 nan 8.150 nan 0.000 0.443 24 A N -0.995 121.840 122.820 0.026 0.000 1.933 24 A HA -0.093 4.227 4.320 0.000 0.000 0.218 24 A C 2.285 179.895 177.584 0.044 0.000 1.175 24 A CA 2.306 54.358 52.037 0.025 0.000 0.628 24 A CB -1.205 17.812 19.000 0.028 0.000 0.814 24 A HN 0.442 nan 8.150 nan 0.000 0.444 25 T N -0.870 113.720 114.554 0.061 0.000 2.821 25 T HA -0.089 4.261 4.350 0.000 0.000 0.267 25 T C 1.590 176.335 174.700 0.076 0.000 1.046 25 T CA 1.393 63.531 62.100 0.064 0.000 1.139 25 T CB -0.376 68.531 68.868 0.064 0.000 0.871 25 T HN 0.510 nan 8.240 nan 0.000 0.454 26 F N 2.298 122.236 119.950 -0.020 0.000 2.075 26 F HA -0.104 4.423 4.527 0.000 0.000 0.297 26 F C 2.230 178.046 175.800 0.026 0.000 1.113 26 F CA 1.455 59.444 58.000 -0.018 0.000 1.218 26 F CB -0.371 38.581 39.000 -0.079 0.000 0.984 26 F HN 0.159 nan 8.300 nan 0.000 0.472 27 E N 0.293 120.401 120.200 -0.153 0.000 2.058 27 E HA -0.295 4.056 4.350 0.000 0.000 0.194 27 E C 2.236 178.928 176.600 0.153 0.000 0.997 27 E CA 1.602 57.914 56.400 -0.147 0.000 0.801 27 E CB -0.331 29.212 29.700 -0.261 0.000 0.746 27 E HN 0.437 nan 8.360 nan 0.000 0.450 28 K N 0.950 121.395 120.400 0.073 0.000 2.009 28 K HA -0.170 4.150 4.320 0.000 0.000 0.210 28 K C 2.158 178.799 176.600 0.068 0.000 1.049 28 K CA 1.439 57.780 56.287 0.090 0.000 0.929 28 K CB -0.070 32.467 32.500 0.061 0.000 0.714 28 K HN -0.041 nan 8.250 nan 0.000 0.440 29 V N 0.817 120.735 119.914 0.006 0.000 2.332 29 V HA -0.235 3.885 4.120 0.000 0.000 0.248 29 V C 2.341 178.442 176.094 0.011 0.000 1.055 29 V CA 1.616 63.913 62.300 -0.005 0.000 1.038 29 V CB -0.204 31.597 31.823 -0.036 0.000 0.651 29 V HN 0.196 nan 8.190 nan 0.000 0.450 30 V N -0.232 119.650 119.914 -0.054 0.000 2.358 30 V HA -0.254 3.866 4.120 0.000 0.000 0.246 30 V C 2.412 178.706 176.094 0.333 0.000 1.047 30 V CA 2.268 64.621 62.300 0.087 0.000 1.035 30 V CB -0.613 31.251 31.823 0.068 0.000 0.658 30 V HN 0.557 nan 8.190 nan 0.000 0.452 31 K N -0.116 120.444 120.400 0.265 0.000 2.026 31 K HA -0.295 4.025 4.320 0.000 0.000 0.208 31 K C 2.298 179.013 176.600 0.191 0.000 1.048 31 K CA 1.999 58.405 56.287 0.198 0.000 0.929 31 K CB -0.149 32.426 32.500 0.126 0.000 0.713 31 K HN 0.352 nan 8.250 nan 0.000 0.439 32 Q N 0.374 120.258 119.800 0.140 0.000 2.077 32 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 32 Q C 1.805 177.851 176.000 0.077 0.000 0.989 32 Q CA 2.048 57.904 55.803 0.090 0.000 0.853 32 Q CB -0.571 28.211 28.738 0.072 0.000 0.907 32 Q HN 0.434 nan 8.270 nan 0.000 0.418 33 F N -0.421 119.495 119.950 -0.056 0.000 2.120 33 F HA -0.221 4.307 4.527 0.000 0.000 0.300 33 F C 1.449 177.102 175.800 -0.245 0.000 1.095 33 F CA 1.535 59.427 58.000 -0.181 0.000 1.249 33 F CB -0.432 38.395 39.000 -0.288 0.000 0.995 33 F HN 0.146 nan 8.300 nan 0.000 0.480 34 F N 0.933 120.794 119.950 -0.147 0.000 2.146 34 F HA -0.134 4.393 4.527 0.000 0.000 0.298 34 F C 2.279 177.939 175.800 -0.232 0.000 1.096 34 F CA 1.971 59.820 58.000 -0.252 0.000 1.275 34 F CB -1.192 37.734 39.000 -0.123 0.000 1.008 34 F HN 0.020 nan 8.300 nan 0.000 0.480 35 N N -0.021 118.691 118.700 0.020 0.000 2.149 35 N HA -0.191 4.550 4.740 0.000 0.000 0.188 35 N C 0.962 176.419 175.510 -0.089 0.000 1.019 35 N CA 1.247 54.283 53.050 -0.024 0.000 0.857 35 N CB -0.239 38.245 38.487 -0.004 0.000 0.997 35 N HN 0.180 nan 8.380 nan 0.000 0.426 36 D N 0.245 120.557 120.400 -0.146 0.000 2.378 36 D HA -0.030 4.610 4.640 0.000 0.000 0.222 36 D C 0.608 176.760 176.300 -0.247 0.000 0.980 36 D CA 0.742 54.637 54.000 -0.175 0.000 0.907 36 D CB -0.172 40.523 40.800 -0.175 0.000 0.899 36 D HN 0.292 nan 8.370 nan 0.000 0.527 37 N N -0.675 117.838 118.700 -0.311 0.000 2.204 37 N HA 0.126 4.866 4.740 0.000 0.000 0.219 37 N C 0.814 176.232 175.510 -0.153 0.000 1.151 37 N CA 0.299 53.170 53.050 -0.299 0.000 0.867 37 N CB 1.556 39.742 38.487 -0.503 0.000 1.043 37 N HN 0.094 nan 8.380 nan 0.000 0.516 38 G N 0.936 109.672 108.800 -0.107 0.000 2.148 38 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 38 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 38 G C -0.056 174.825 174.900 -0.033 0.000 0.981 38 G CA 0.181 45.245 45.100 -0.060 0.000 0.670 38 G HN 0.166 nan 8.290 nan 0.000 0.528 39 V N 0.572 120.481 119.914 -0.008 0.000 2.398 39 V HA 0.590 4.710 4.120 0.000 0.000 0.286 39 V C -0.165 175.930 176.094 0.001 0.000 1.026 39 V CA -0.525 61.787 62.300 0.021 0.000 0.868 39 V CB 1.853 33.747 31.823 0.118 0.000 0.982 39 V HN 0.347 nan 8.190 nan 0.000 0.443 40 D N 3.096 123.469 120.400 -0.046 0.000 2.217 40 D HA 0.740 5.380 4.640 0.000 0.000 0.243 40 D C 0.135 176.358 176.300 -0.128 0.000 1.054 40 D CA 0.249 54.209 54.000 -0.066 0.000 0.838 40 D CB 1.819 42.590 40.800 -0.048 0.000 1.162 40 D HN 0.803 nan 8.370 nan 0.000 0.472 41 G N 1.977 110.674 108.800 -0.172 0.000 2.600 41 G HA2 0.545 4.506 3.960 0.000 0.000 0.293 41 G HA3 0.545 4.506 3.960 0.000 0.000 0.293 41 G C -1.498 173.260 174.900 -0.237 0.000 1.408 41 G CA -0.702 44.253 45.100 -0.242 0.000 0.782 41 G HN 0.354 nan 8.290 nan 0.000 0.482 42 E N -0.992 119.056 120.200 -0.252 0.000 2.367 42 E HA 0.316 4.666 4.350 0.000 0.000 0.273 42 E C -1.515 174.962 176.600 -0.206 0.000 0.903 42 E CA -0.595 55.703 56.400 -0.170 0.000 0.764 42 E CB 2.232 31.910 29.700 -0.036 0.000 1.252 42 E HN 0.526 nan 8.360 nan 0.000 0.446 43 W N 1.926 123.202 121.300 -0.040 0.000 2.387 43 W HA 0.255 4.915 4.660 -0.000 0.000 0.310 43 W C 0.603 177.092 176.519 -0.050 0.000 1.181 43 W CA -0.156 57.154 57.345 -0.059 0.000 1.333 43 W CB 0.850 30.277 29.460 -0.055 0.000 1.286 43 W HN 0.247 nan 8.180 nan 0.000 0.455 44 T N 0.114 114.773 114.554 0.175 0.000 2.918 44 T HA 0.444 4.794 4.350 0.000 0.000 0.286 44 T C -0.839 173.895 174.700 0.057 0.000 1.026 44 T CA -0.852 61.334 62.100 0.143 0.000 1.031 44 T CB 1.070 70.000 68.868 0.104 0.000 1.046 44 T HN 0.135 nan 8.240 nan 0.000 0.479 45 Y N 1.213 121.572 120.300 0.098 0.000 2.335 45 Y HA 0.358 4.908 4.550 -0.000 0.000 0.331 45 Y C 0.740 176.679 175.900 0.065 0.000 1.094 45 Y CA -0.281 57.865 58.100 0.078 0.000 1.253 45 Y CB 0.456 38.948 38.460 0.054 0.000 1.203 45 Y HN 0.642 nan 8.280 nan 0.000 0.508 46 D N 2.125 122.605 120.400 0.133 0.000 2.312 46 D HA 0.100 4.741 4.640 0.000 0.000 0.248 46 D C -0.492 175.875 176.300 0.112 0.000 1.086 46 D CA -0.426 53.635 54.000 0.102 0.000 0.948 46 D CB 0.690 41.531 40.800 0.068 0.000 1.162 46 D HN 0.442 nan 8.370 nan 0.000 0.446 47 D N 0.060 120.509 120.400 0.081 0.000 2.423 47 D HA 0.224 4.864 4.640 0.000 0.000 0.238 47 D C 0.105 176.443 176.300 0.064 0.000 1.142 47 D CA 0.050 54.091 54.000 0.068 0.000 0.884 47 D CB 0.579 41.408 40.800 0.050 0.000 1.199 47 D HN 0.304 nan 8.370 nan 0.000 0.438 48 A N 1.713 124.567 122.820 0.058 0.000 2.498 48 A HA 0.421 4.741 4.320 0.000 0.000 0.239 48 A C 0.650 178.258 177.584 0.041 0.000 1.068 48 A CA -0.072 51.995 52.037 0.050 0.000 0.766 48 A CB 0.066 19.090 19.000 0.041 0.000 1.003 48 A HN 0.580 nan 8.150 nan 0.000 0.497 49 T N 0.063 114.640 114.554 0.037 0.000 2.930 49 T HA 0.731 5.081 4.350 0.000 0.000 0.290 49 T C -0.634 174.085 174.700 0.032 0.000 1.052 49 T CA -0.981 61.140 62.100 0.034 0.000 1.017 49 T CB 1.499 70.386 68.868 0.033 0.000 1.137 49 T HN 0.626 nan 8.240 nan 0.000 0.511 50 K N 0.666 121.087 120.400 0.036 0.000 2.375 50 K HA 0.696 5.016 4.320 0.000 0.000 0.249 50 K C -0.993 175.638 176.600 0.052 0.000 0.942 50 K CA -0.873 55.438 56.287 0.040 0.000 0.806 50 K CB 2.447 34.975 32.500 0.046 0.000 1.227 50 K HN 0.678 nan 8.250 nan 0.000 0.430 51 T N 1.353 115.938 114.554 0.051 0.000 2.893 51 T HA 0.309 4.659 4.350 0.000 0.000 0.293 51 T C -1.332 173.423 174.700 0.091 0.000 1.027 51 T CA -0.619 61.523 62.100 0.070 0.000 0.988 51 T CB 0.746 69.637 68.868 0.039 0.000 1.043 51 T HN 0.374 nan 8.240 nan 0.000 0.461 52 F N 3.371 123.322 119.950 0.001 0.000 2.413 52 F HA 0.368 4.895 4.527 0.000 0.000 0.359 52 F C 0.371 176.171 175.800 -0.000 0.000 1.122 52 F CA -0.295 57.705 58.000 0.001 0.000 1.160 52 F CB 0.255 39.256 39.000 0.000 0.000 1.146 52 F HN 0.378 nan 8.300 nan 0.000 0.514 53 T N 6.315 120.577 114.554 -0.487 0.000 2.733 53 T HA 0.321 4.672 4.350 0.000 0.000 0.294 53 T C -0.152 174.279 174.700 -0.450 0.000 0.956 53 T CA -0.547 61.352 62.100 -0.336 0.000 0.987 53 T CB 0.882 69.620 68.868 -0.218 0.000 0.920 53 T HN 0.277 nan 8.240 nan 0.000 0.470 54 V N 4.458 124.238 119.914 -0.222 0.000 2.572 54 V HA 0.086 4.207 4.120 0.000 0.000 0.291 54 V C 1.043 177.071 176.094 -0.109 0.000 1.039 54 V CA -0.204 62.019 62.300 -0.128 0.000 1.055 54 V CB 0.648 32.473 31.823 0.002 0.000 0.969 54 V HN 0.923 nan 8.190 nan 0.000 0.482 55 T N 6.734 121.230 114.554 -0.097 0.000 2.751 55 T HA 0.238 4.588 4.350 0.000 0.000 0.290 55 T C 0.227 174.905 174.700 -0.036 0.000 0.919 55 T CA 0.074 62.133 62.100 -0.068 0.000 1.136 55 T CB -0.406 68.429 68.868 -0.055 0.000 0.875 55 T HN 0.894 nan 8.240 nan 0.000 0.532 56 E N 0.000 120.179 120.200 -0.034 0.000 0.000 56 E HA 0.000 4.350 4.350 0.000 0.000 0.000 56 E CA 0.000 56.387 56.400 -0.021 0.000 0.000 56 E CB 0.000 29.690 29.700 -0.017 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000