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_B 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 0.000 176.231 176.300 -0.115 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 Q N 2.797 122.464 119.800 -0.222 0.000 2.274 2 Q HA 0.638 4.982 4.340 0.007 0.000 0.260 2 Q C -1.938 173.867 176.000 -0.325 0.000 0.974 2 Q CA -0.505 55.218 55.803 -0.133 0.000 0.876 2 Q CB 1.545 30.251 28.738 -0.054 0.000 1.297 2 Q HN 0.807 nan 8.270 nan 0.000 0.446 3 Y N 1.676 122.020 120.300 0.073 0.000 2.376 3 Y HA 0.420 4.974 4.550 0.006 0.000 0.340 3 Y C -0.447 175.512 175.900 0.099 0.000 0.965 3 Y CA -0.755 57.393 58.100 0.081 0.000 1.078 3 Y CB 2.107 40.623 38.460 0.094 0.000 1.193 3 Y HN 0.467 nan 8.280 nan 0.000 0.452 4 K N 2.568 123.097 120.400 0.215 0.000 2.397 4 K HA 0.794 5.118 4.320 0.007 0.000 0.253 4 K C -2.000 174.674 176.600 0.123 0.000 0.932 4 K CA -0.630 55.750 56.287 0.156 0.000 0.795 4 K CB 1.546 34.099 32.500 0.088 0.000 1.159 4 K HN 0.512 nan 8.250 nan 0.000 0.424 5 V N 5.442 125.413 119.914 0.095 0.000 2.604 5 V HA 0.521 4.645 4.120 0.007 0.000 0.305 5 V C -0.422 175.608 176.094 -0.107 0.000 1.043 5 V CA -0.844 61.446 62.300 -0.017 0.000 0.888 5 V CB 1.684 33.469 31.823 -0.063 0.000 0.995 5 V HN 0.686 nan 8.190 nan 0.000 0.429 6 I N 5.118 125.609 120.570 -0.132 0.000 2.418 6 I HA 0.485 4.659 4.170 0.007 0.000 0.287 6 I C -0.895 175.112 176.117 -0.183 0.000 1.008 6 I CA -0.400 60.820 61.300 -0.134 0.000 1.104 6 I CB 1.731 39.687 38.000 -0.074 0.000 1.264 6 I HN 0.325 nan 8.210 nan 0.000 0.438 7 L N 7.083 128.182 121.223 -0.207 0.000 2.319 7 L HA 0.509 4.853 4.340 0.007 0.000 0.281 7 L C -0.105 176.689 176.870 -0.128 0.000 1.005 7 L CA -0.531 54.187 54.840 -0.202 0.000 0.828 7 L CB 0.936 42.824 42.059 -0.286 0.000 1.227 7 L HN 0.704 nan 8.230 nan 0.000 0.415 20 A N 1.452 124.255 122.820 -0.029 0.000 2.276 20 A HA 0.639 4.964 4.320 0.007 0.000 0.300 20 A C -0.027 177.539 177.584 -0.030 0.000 1.235 20 A CA -0.281 51.737 52.037 -0.032 0.000 0.867 20 A CB 0.607 19.592 19.000 -0.025 0.000 1.137 20 A HN 0.167 nan 8.150 nan 0.000 0.527 21 V N 2.693 122.583 119.914 -0.041 0.000 2.604 21 V HA 0.217 4.342 4.120 0.007 0.000 0.305 21 V C -0.250 175.827 176.094 -0.027 0.000 1.043 21 V CA -0.749 61.532 62.300 -0.032 0.000 0.888 21 V CB 1.964 33.758 31.823 -0.047 0.000 0.995 21 V HN 0.990 nan 8.190 nan 0.000 0.429 22 D N 2.872 123.271 120.400 -0.002 0.000 2.382 22 D HA 0.351 4.995 4.640 0.007 0.000 0.259 22 D C 1.045 177.358 176.300 0.022 0.000 1.224 22 D CA 0.675 54.678 54.000 0.006 0.000 0.894 22 D CB 1.614 42.424 40.800 0.017 0.000 1.127 22 D HN 0.689 nan 8.370 nan 0.000 0.487 23 A N 4.129 126.944 122.820 -0.008 0.000 1.877 23 A HA -0.072 4.252 4.320 0.007 0.000 0.216 23 A C 2.184 179.779 177.584 0.018 0.000 1.186 23 A CA 1.627 53.657 52.037 -0.011 0.000 0.620 23 A CB -0.852 18.104 19.000 -0.073 0.000 0.822 23 A HN 0.685 nan 8.150 nan 0.000 0.443 24 A N -0.907 121.911 122.820 -0.003 0.000 1.940 24 A HA -0.113 4.211 4.320 0.007 0.000 0.219 24 A C 2.291 179.889 177.584 0.023 0.000 1.176 24 A CA 2.382 54.416 52.037 -0.005 0.000 0.631 24 A CB -1.266 17.737 19.000 0.004 0.000 0.814 24 A HN 0.449 nan 8.150 nan 0.000 0.446 25 T N -0.868 113.714 114.554 0.046 0.000 2.737 25 T HA -0.111 4.244 4.350 0.007 0.000 0.265 25 T C 1.613 176.360 174.700 0.078 0.000 1.038 25 T CA 1.488 63.623 62.100 0.058 0.000 1.144 25 T CB -0.398 68.506 68.868 0.060 0.000 0.866 25 T HN 0.510 nan 8.240 nan 0.000 0.434 26 F N 2.198 122.127 119.950 -0.035 0.000 2.069 26 F HA -0.109 4.422 4.527 0.006 0.000 0.298 26 F C 2.277 178.084 175.800 0.012 0.000 1.113 26 F CA 1.494 59.475 58.000 -0.031 0.000 1.214 26 F CB -0.410 38.535 39.000 -0.092 0.000 0.978 26 F HN 0.167 nan 8.300 nan 0.000 0.474 27 E N 0.191 120.293 120.200 -0.162 0.000 2.097 27 E HA -0.297 4.057 4.350 0.007 0.000 0.196 27 E C 2.241 178.931 176.600 0.151 0.000 1.000 27 E CA 1.672 57.966 56.400 -0.175 0.000 0.804 27 E CB -0.281 29.216 29.700 -0.339 0.000 0.740 27 E HN 0.426 nan 8.360 nan 0.000 0.454 28 K N 0.635 121.071 120.400 0.061 0.000 2.002 28 K HA -0.152 4.172 4.320 0.007 0.000 0.209 28 K C 2.173 178.811 176.600 0.063 0.000 1.048 28 K CA 1.200 57.537 56.287 0.083 0.000 0.930 28 K CB -0.069 32.463 32.500 0.054 0.000 0.714 28 K HN -0.056 nan 8.250 nan 0.000 0.438 29 V N 0.743 120.659 119.914 0.003 0.000 2.282 29 V HA -0.277 3.847 4.120 0.007 0.000 0.249 29 V C 2.282 178.384 176.094 0.013 0.000 1.057 29 V CA 1.847 64.145 62.300 -0.004 0.000 1.032 29 V CB -0.324 31.478 31.823 -0.035 0.000 0.645 29 V HN 0.180 nan 8.190 nan 0.000 0.447 30 V N -0.352 119.521 119.914 -0.069 0.000 2.358 30 V HA -0.266 3.859 4.120 0.007 0.000 0.246 30 V C 2.374 178.655 176.094 0.311 0.000 1.047 30 V CA 2.281 64.615 62.300 0.057 0.000 1.035 30 V CB -0.708 31.121 31.823 0.009 0.000 0.658 30 V HN 0.547 nan 8.190 nan 0.000 0.452 31 K N -0.019 120.527 120.400 0.244 0.000 2.026 31 K HA -0.300 4.025 4.320 0.007 0.000 0.208 31 K C 2.331 179.050 176.600 0.198 0.000 1.048 31 K CA 2.016 58.415 56.287 0.188 0.000 0.929 31 K CB -0.159 32.419 32.500 0.130 0.000 0.713 31 K HN 0.378 nan 8.250 nan 0.000 0.439 32 Q N 0.496 120.385 119.800 0.147 0.000 2.045 32 Q HA -0.226 4.118 4.340 0.007 0.000 0.206 32 Q C 1.818 177.876 176.000 0.097 0.000 0.991 32 Q CA 2.192 58.054 55.803 0.099 0.000 0.851 32 Q CB -0.661 28.122 28.738 0.076 0.000 0.911 32 Q HN 0.427 nan 8.270 nan 0.000 0.418 33 F N -0.362 119.564 119.950 -0.039 0.000 2.115 33 F HA -0.258 4.263 4.527 -0.009 0.000 0.300 33 F C 1.513 177.184 175.800 -0.215 0.000 1.092 33 F CA 1.744 59.651 58.000 -0.156 0.000 1.245 33 F CB -0.426 38.421 39.000 -0.255 0.000 0.995 33 F HN 0.172 nan 8.300 nan 0.000 0.481 34 F N 0.774 120.725 119.950 0.002 0.000 2.146 34 F HA -0.179 4.358 4.527 0.017 0.000 0.298 34 F C 2.399 178.100 175.800 -0.164 0.000 1.096 34 F CA 1.503 59.431 58.000 -0.120 0.000 1.275 34 F CB -0.953 38.026 39.000 -0.035 0.000 1.008 34 F HN -0.010 nan 8.300 nan 0.000 0.480 35 N N 0.482 119.218 118.700 0.059 0.000 2.069 35 N HA -0.189 4.556 4.740 0.007 0.000 0.191 35 N C 1.371 176.836 175.510 -0.075 0.000 1.031 35 N CA 1.757 54.806 53.050 -0.002 0.000 0.852 35 N CB -0.601 37.891 38.487 0.010 0.000 1.018 35 N HN 0.248 nan 8.380 nan 0.000 0.423 36 D N 0.806 121.126 120.400 -0.132 0.000 2.221 36 D HA -0.083 4.561 4.640 0.007 0.000 0.204 36 D C 0.802 176.964 176.300 -0.230 0.000 0.982 36 D CA 0.818 54.712 54.000 -0.175 0.000 0.857 36 D CB -0.351 40.325 40.800 -0.208 0.000 0.934 36 D HN 0.335 nan 8.370 nan 0.000 0.475 37 N N -0.202 118.310 118.700 -0.314 0.000 2.276 37 N HA 0.132 4.876 4.740 0.007 0.000 0.212 37 N C 0.708 176.132 175.510 -0.143 0.000 1.127 37 N CA 0.329 53.206 53.050 -0.289 0.000 0.834 37 N CB 1.176 39.378 38.487 -0.475 0.000 1.014 37 N HN 0.101 nan 8.380 nan 0.000 0.491 38 G N 0.881 109.623 108.800 -0.096 0.000 2.246 38 G HA2 -0.239 3.725 3.960 0.007 0.000 0.273 38 G HA3 -0.239 3.725 3.960 0.007 0.000 0.273 38 G C -0.291 174.601 174.900 -0.014 0.000 1.055 38 G CA 0.039 45.111 45.100 -0.047 0.000 0.851 38 G HN 0.174 nan 8.290 nan 0.000 0.500 39 V N 0.382 120.308 119.914 0.020 0.000 2.531 39 V HA 0.469 4.593 4.120 0.007 0.000 0.301 39 V C -0.359 175.752 176.094 0.030 0.000 1.034 39 V CA -1.178 61.156 62.300 0.057 0.000 0.865 39 V CB 1.985 33.924 31.823 0.193 0.000 0.995 39 V HN 0.294 nan 8.190 nan 0.000 0.424 40 D N 2.953 123.338 120.400 -0.026 0.000 2.163 40 D HA 0.727 5.371 4.640 0.007 0.000 0.248 40 D C 0.133 176.357 176.300 -0.127 0.000 1.035 40 D CA 0.192 54.158 54.000 -0.057 0.000 0.872 40 D CB 2.588 43.362 40.800 -0.043 0.000 1.183 40 D HN 0.863 nan 8.370 nan 0.000 0.445 41 G N 1.045 109.745 108.800 -0.166 0.000 2.489 41 G HA2 0.373 4.337 3.960 0.007 0.000 0.291 41 G HA3 0.373 4.337 3.960 0.007 0.000 0.291 41 G C -1.438 173.308 174.900 -0.258 0.000 1.487 41 G CA -0.574 44.376 45.100 -0.251 0.000 0.795 41 G HN 0.252 nan 8.290 nan 0.000 0.513 42 E N -0.809 119.234 120.200 -0.262 0.000 2.392 42 E HA 0.394 4.749 4.350 0.007 0.000 0.269 42 E C -1.281 175.166 176.600 -0.254 0.000 0.924 42 E CA -0.743 55.540 56.400 -0.195 0.000 0.784 42 E CB 1.921 31.591 29.700 -0.049 0.000 1.292 42 E HN 0.526 nan 8.360 nan 0.000 0.447 43 W N 1.256 122.516 121.300 -0.066 0.000 2.437 43 W HA 0.257 4.921 4.660 0.007 0.000 0.312 43 W C 0.138 176.609 176.519 -0.080 0.000 1.242 43 W CA 0.030 57.325 57.345 -0.084 0.000 1.340 43 W CB 0.758 30.164 29.460 -0.091 0.000 1.327 43 W HN 0.034 nan 8.180 nan 0.000 0.476 44 T N 2.963 117.598 114.554 0.135 0.000 2.902 44 T HA 0.285 4.639 4.350 0.007 0.000 0.283 44 T C -0.683 174.085 174.700 0.113 0.000 1.009 44 T CA -0.517 61.653 62.100 0.116 0.000 1.051 44 T CB 0.825 69.737 68.868 0.074 0.000 0.999 44 T HN 0.059 nan 8.240 nan 0.000 0.474 45 Y N 1.279 121.639 120.300 0.100 0.000 2.304 45 Y HA 0.277 4.833 4.550 0.009 0.000 0.327 45 Y C 0.709 176.649 175.900 0.067 0.000 1.209 45 Y CA -0.131 58.020 58.100 0.084 0.000 1.299 45 Y CB 0.772 39.267 38.460 0.059 0.000 1.249 45 Y HN 0.576 nan 8.280 nan 0.000 0.519 46 D N 1.360 121.917 120.400 0.261 0.000 2.217 46 D HA 0.152 4.797 4.640 0.007 0.000 0.248 46 D C -0.941 175.445 176.300 0.144 0.000 1.008 46 D CA -0.500 53.597 54.000 0.161 0.000 0.914 46 D CB 0.760 41.633 40.800 0.123 0.000 1.182 46 D HN 0.375 nan 8.370 nan 0.000 0.451 47 D N 0.497 120.953 120.400 0.093 0.000 2.424 47 D HA 0.256 4.900 4.640 0.007 0.000 0.244 47 D C 0.295 176.634 176.300 0.065 0.000 1.134 47 D CA -0.025 54.014 54.000 0.065 0.000 0.881 47 D CB 0.877 41.705 40.800 0.046 0.000 1.191 47 D HN 0.361 nan 8.370 nan 0.000 0.445 48 A N 2.638 125.488 122.820 0.051 0.000 2.577 48 A HA 0.213 4.537 4.320 0.007 0.000 0.233 48 A C 0.328 177.938 177.584 0.044 0.000 1.076 48 A CA 0.375 52.441 52.037 0.048 0.000 0.767 48 A CB 0.241 19.259 19.000 0.030 0.000 1.017 48 A HN 0.503 nan 8.150 nan 0.000 0.511 49 T N 2.198 116.778 114.554 0.043 0.000 2.921 49 T HA 0.482 4.837 4.350 0.007 0.000 0.297 49 T C -0.655 174.067 174.700 0.037 0.000 1.013 49 T CA -0.642 61.482 62.100 0.040 0.000 0.990 49 T CB 1.325 70.218 68.868 0.042 0.000 1.023 49 T HN 0.634 nan 8.240 nan 0.000 0.447 50 K N 1.766 122.190 120.400 0.041 0.000 2.207 50 K HA 0.734 5.059 4.320 0.007 0.000 0.255 50 K C -0.570 176.064 176.600 0.057 0.000 0.941 50 K CA -0.833 55.480 56.287 0.043 0.000 0.825 50 K CB 1.932 34.461 32.500 0.048 0.000 1.119 50 K HN 0.460 nan 8.250 nan 0.000 0.430 51 T N 1.592 116.178 114.554 0.053 0.000 2.863 51 T HA 0.276 4.631 4.350 0.007 0.000 0.285 51 T C -1.047 173.710 174.700 0.095 0.000 1.009 51 T CA -0.608 61.536 62.100 0.074 0.000 0.989 51 T CB 0.605 69.499 68.868 0.044 0.000 1.004 51 T HN 0.339 nan 8.240 nan 0.000 0.455 52 F N 3.425 123.377 119.950 0.003 0.000 2.466 52 F HA 0.329 4.860 4.527 0.007 0.000 0.363 52 F C 0.398 176.199 175.800 0.001 0.000 1.109 52 F CA -0.216 57.785 58.000 0.002 0.000 1.161 52 F CB 0.149 39.150 39.000 0.002 0.000 1.117 52 F HN 0.377 nan 8.300 nan 0.000 0.539 53 T N 6.461 120.721 114.554 -0.490 0.000 2.749 53 T HA 0.361 4.715 4.350 0.007 0.000 0.287 53 T C -0.187 174.224 174.700 -0.481 0.000 0.970 53 T CA -0.594 61.300 62.100 -0.343 0.000 0.980 53 T CB 0.972 69.710 68.868 -0.215 0.000 0.924 53 T HN 0.305 nan 8.240 nan 0.000 0.456 54 V N 4.088 123.847 119.914 -0.259 0.000 2.740 54 V HA 0.021 4.145 4.120 0.007 0.000 0.303 54 V C 1.715 177.722 176.094 -0.145 0.000 1.054 54 V CA 0.292 62.489 62.300 -0.171 0.000 1.106 54 V CB 0.835 32.639 31.823 -0.031 0.000 0.957 54 V HN 1.013 nan 8.190 nan 0.000 0.486 55 T N 3.090 117.571 114.554 -0.121 0.000 3.072 55 T HA 0.032 4.386 4.350 0.007 0.000 0.266 55 T C 0.489 175.159 174.700 -0.050 0.000 1.127 55 T CA 0.813 62.862 62.100 -0.086 0.000 1.107 55 T CB -0.338 68.491 68.868 -0.065 0.000 0.910 55 T HN 0.920 nan 8.240 nan 0.000 0.513 56 E N 0.000 120.178 120.200 -0.037 0.000 0.000 56 E HA 0.000 4.354 4.350 0.007 0.000 0.000 56 E CA 0.000 56.387 56.400 -0.021 0.000 0.000 56 E CB 0.000 29.686 29.700 -0.024 0.000 0.000 56 E HN 0.000 nan 8.360 nan 0.000 0.000