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 1myl_1_E DATA FIRST_RESID 7 DATA SEQUENCE MPQFNLRWPR EVLDLVRKVA EENGMSVNSY IYQLVMESFK K 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 7 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 7 M C 0.000 176.309 176.300 0.016 0.000 1.140 7 M CA 0.000 55.303 55.300 0.005 0.000 0.988 7 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 8 P HA 0.362 4.782 4.420 -0.000 0.000 0.273 8 P C -1.668 175.665 177.300 0.054 0.000 1.250 8 P CA -0.142 62.984 63.100 0.043 0.000 0.793 8 P CB 0.501 32.235 31.700 0.056 0.000 1.011 9 Q N -0.653 119.187 119.800 0.067 0.000 2.462 9 Q HA 0.694 5.034 4.340 0.000 0.000 0.285 9 Q C -1.911 174.168 176.000 0.131 0.000 1.035 9 Q CA -0.941 54.908 55.803 0.077 0.000 0.799 9 Q CB 1.794 30.544 28.738 0.020 0.000 1.452 9 Q HN 0.352 8.622 8.270 -0.000 0.000 0.404 10 F N 1.595 121.534 119.950 -0.019 0.000 2.539 10 F HA 0.441 4.968 4.527 0.000 0.000 0.318 10 F C -1.243 174.524 175.800 -0.056 0.000 1.135 10 F CA -0.720 57.266 58.000 -0.024 0.000 0.915 10 F CB 2.075 41.069 39.000 -0.010 0.000 1.176 10 F HN 0.815 9.115 8.300 -0.000 0.000 0.440 11 N N 6.052 124.432 118.700 -0.534 0.000 2.420 11 N HA 0.371 5.111 4.740 0.000 0.000 0.249 11 N C -1.276 174.046 175.510 -0.312 0.000 1.033 11 N CA -0.228 52.622 53.050 -0.333 0.000 0.944 11 N CB 0.609 38.924 38.487 -0.286 0.000 1.113 11 N HN 0.625 9.005 8.380 -0.000 0.000 0.502 12 L N 3.492 124.590 121.223 -0.208 0.000 2.395 12 L HA 0.416 4.756 4.340 0.000 0.000 0.269 12 L C 0.519 177.234 176.870 -0.258 0.000 1.133 12 L CA -0.454 54.214 54.840 -0.287 0.000 0.812 12 L CB 0.889 42.531 42.059 -0.695 0.000 1.125 12 L HN 0.478 8.708 8.230 -0.000 0.000 0.452 13 R N 2.610 123.035 120.500 -0.126 0.000 2.487 13 R HA 0.319 4.659 4.340 0.000 0.000 0.288 13 R C -1.491 174.978 176.300 0.282 0.000 1.394 13 R CA -0.584 55.534 56.100 0.030 0.000 1.155 13 R CB 1.083 31.410 30.300 0.046 0.000 1.156 13 R HN 0.403 8.673 8.270 -0.000 0.000 0.553 14 W N 1.693 123.014 121.300 0.035 0.000 2.762 14 W HA 0.462 5.122 4.660 -0.000 0.000 0.355 14 W C -2.012 174.522 176.519 0.024 0.000 1.124 14 W CA -2.752 54.614 57.345 0.035 0.000 1.141 14 W CB -0.151 29.334 29.460 0.042 0.000 1.432 14 W HN 0.222 8.402 8.180 -0.000 0.000 0.586 15 P HA 0.119 4.539 4.420 -0.000 0.000 0.267 15 P C 1.182 178.559 177.300 0.129 0.000 1.205 15 P CA -0.066 63.108 63.100 0.123 0.000 0.765 15 P CB 0.727 32.454 31.700 0.045 0.000 0.828 16 R N 2.468 123.022 120.500 0.090 0.000 2.133 16 R HA -0.251 4.089 4.340 0.000 0.000 0.247 16 R C 1.120 177.459 176.300 0.065 0.000 1.151 16 R CA 1.928 58.073 56.100 0.075 0.000 0.971 16 R CB -0.005 30.324 30.300 0.048 0.000 0.866 16 R HN 0.496 8.766 8.270 -0.000 0.000 0.447 17 E N -0.292 119.937 120.200 0.048 0.000 2.023 17 E HA -0.165 4.185 4.350 0.000 0.000 0.196 17 E C 2.011 178.632 176.600 0.036 0.000 1.003 17 E CA 1.753 58.172 56.400 0.030 0.000 0.809 17 E CB -0.221 29.486 29.700 0.013 0.000 0.755 17 E HN 0.116 8.476 8.360 -0.000 0.000 0.449 18 V N 0.771 120.709 119.914 0.039 0.000 2.307 18 V HA -0.214 3.906 4.120 0.000 0.000 0.245 18 V C 2.323 178.498 176.094 0.136 0.000 1.045 18 V CA 1.445 63.769 62.300 0.040 0.000 1.024 18 V CB -0.444 31.344 31.823 -0.058 0.000 0.651 18 V HN 0.241 8.431 8.190 -0.000 0.000 0.449 19 L N -0.188 121.162 121.223 0.212 0.000 2.191 19 L HA -0.193 4.147 4.340 0.000 0.000 0.212 19 L C 2.112 179.052 176.870 0.117 0.000 1.103 19 L CA 1.478 56.456 54.840 0.229 0.000 0.769 19 L CB -0.330 41.856 42.059 0.212 0.000 0.908 19 L HN 0.387 8.617 8.230 -0.000 0.000 0.438 20 D N -0.972 119.474 120.400 0.076 0.000 2.289 20 D HA -0.091 4.549 4.640 0.000 0.000 0.207 20 D C 1.903 178.214 176.300 0.019 0.000 0.966 20 D CA 0.500 54.523 54.000 0.037 0.000 0.868 20 D CB 0.343 41.159 40.800 0.027 0.000 0.943 20 D HN 0.218 8.588 8.370 -0.000 0.000 0.514 21 L N 0.447 121.686 121.223 0.028 0.000 2.131 21 L HA -0.047 4.293 4.340 0.000 0.000 0.206 21 L C 1.997 178.854 176.870 -0.021 0.000 1.087 21 L CA 1.273 56.115 54.840 0.003 0.000 0.767 21 L CB -0.482 41.582 42.059 0.008 0.000 0.917 21 L HN -0.193 8.037 8.230 -0.000 0.000 0.441 22 V N 0.195 120.122 119.914 0.022 0.000 2.270 22 V HA -0.224 3.896 4.120 0.000 0.000 0.245 22 V C 2.724 178.752 176.094 -0.110 0.000 1.043 22 V CA 1.960 64.250 62.300 -0.017 0.000 1.014 22 V CB -0.684 31.238 31.823 0.166 0.000 0.645 22 V HN 0.426 8.616 8.190 -0.000 0.000 0.447 23 R N 0.068 120.551 120.500 -0.029 0.000 2.103 23 R HA -0.225 4.115 4.340 0.000 0.000 0.242 23 R C 2.473 178.724 176.300 -0.081 0.000 1.142 23 R CA 1.802 57.877 56.100 -0.042 0.000 0.960 23 R CB -0.393 29.903 30.300 -0.007 0.000 0.858 23 R HN 0.440 8.710 8.270 -0.000 0.000 0.439 24 K N 0.867 121.221 120.400 -0.077 0.000 2.002 24 K HA -0.134 4.186 4.320 0.000 0.000 0.209 24 K C 2.153 178.677 176.600 -0.127 0.000 1.048 24 K CA 1.910 58.150 56.287 -0.078 0.000 0.930 24 K CB -0.128 32.340 32.500 -0.053 0.000 0.714 24 K HN 0.195 8.445 8.250 -0.000 0.000 0.438 25 V N -1.111 118.684 119.914 -0.199 0.000 2.343 25 V HA -0.149 3.971 4.120 0.000 0.000 0.247 25 V C 2.314 178.198 176.094 -0.350 0.000 1.051 25 V CA 1.791 63.930 62.300 -0.268 0.000 1.036 25 V CB -1.196 30.431 31.823 -0.326 0.000 0.654 25 V HN 0.312 8.502 8.190 -0.000 0.000 0.451 26 A N 0.586 123.115 122.820 -0.485 0.000 1.851 26 A HA -0.282 4.038 4.320 0.000 0.000 0.216 26 A C 2.364 179.882 177.584 -0.111 0.000 1.195 26 A CA 2.210 54.056 52.037 -0.319 0.000 0.622 26 A CB -0.969 17.909 19.000 -0.203 0.000 0.831 26 A HN 0.711 8.861 8.150 -0.000 0.000 0.444 27 E N -0.362 119.783 120.200 -0.091 0.000 2.130 27 E HA -0.298 4.052 4.350 0.000 0.000 0.196 27 E C 1.926 178.504 176.600 -0.037 0.000 0.998 27 E CA 1.708 58.081 56.400 -0.046 0.000 0.806 27 E CB -0.171 29.505 29.700 -0.040 0.000 0.738 27 E HN 0.746 9.106 8.360 -0.000 0.000 0.459 28 E N -0.301 119.866 120.200 -0.054 0.000 2.268 28 E HA -0.115 4.235 4.350 0.000 0.000 0.195 28 E C 1.447 178.039 176.600 -0.014 0.000 0.995 28 E CA 0.750 57.130 56.400 -0.033 0.000 0.836 28 E CB 0.168 29.844 29.700 -0.041 0.000 0.763 28 E HN 0.231 8.591 8.360 -0.000 0.000 0.491 29 N N -0.467 118.226 118.700 -0.011 0.000 2.412 29 N HA 0.012 4.752 4.740 0.000 0.000 0.184 29 N C 0.623 176.153 175.510 0.033 0.000 1.101 29 N CA 0.945 54.013 53.050 0.030 0.000 0.881 29 N CB 1.069 39.604 38.487 0.080 0.000 0.969 29 N HN 0.244 8.624 8.380 -0.000 0.000 0.459 30 G N 1.693 110.503 108.800 0.017 0.000 2.182 30 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 30 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 30 G C 0.025 174.942 174.900 0.029 0.000 1.042 30 G CA 0.806 45.917 45.100 0.018 0.000 0.775 30 G HN 0.437 8.726 8.290 -0.000 0.000 0.501 31 M N -1.699 117.923 119.600 0.037 0.000 2.716 31 M HA 0.805 5.285 4.480 0.000 0.000 0.278 31 M C 0.372 176.703 176.300 0.052 0.000 1.281 31 M CA -0.450 54.883 55.300 0.054 0.000 0.814 31 M CB 1.400 34.056 32.600 0.092 0.000 1.719 31 M HN 0.673 8.963 8.290 -0.000 0.000 0.457 32 S N 0.246 115.980 115.700 0.057 0.000 2.614 32 S HA 0.359 4.829 4.470 0.000 0.000 0.265 32 S C 0.817 175.472 174.600 0.092 0.000 1.303 32 S CA -0.746 57.484 58.200 0.050 0.000 1.000 32 S CB 1.267 64.484 63.200 0.029 0.000 0.935 32 S HN 0.557 8.867 8.310 -0.000 0.000 0.551 33 V N 1.637 121.593 119.914 0.071 0.000 2.307 33 V HA -0.142 3.978 4.120 0.000 0.000 0.245 33 V C 2.699 178.871 176.094 0.129 0.000 1.045 33 V CA 2.196 64.561 62.300 0.108 0.000 1.024 33 V CB -1.451 30.406 31.823 0.056 0.000 0.651 33 V HN 0.961 9.151 8.190 -0.000 0.000 0.449 34 N N 0.561 119.302 118.700 0.067 0.000 2.094 34 N HA -0.182 4.558 4.740 0.000 0.000 0.191 34 N C 1.893 177.450 175.510 0.078 0.000 1.023 34 N CA 2.133 55.212 53.050 0.049 0.000 0.857 34 N CB -0.206 38.282 38.487 0.002 0.000 1.013 34 N HN 0.427 8.807 8.380 -0.000 0.000 0.426 35 S N -1.140 114.605 115.700 0.076 0.000 2.387 35 S HA -0.073 4.397 4.470 0.000 0.000 0.226 35 S C 1.568 176.262 174.600 0.158 0.000 1.026 35 S CA 0.522 58.776 58.200 0.091 0.000 0.972 35 S CB -0.549 62.684 63.200 0.056 0.000 0.814 35 S HN 0.476 8.786 8.310 -0.000 0.000 0.477 36 Y N 2.547 122.891 120.300 0.073 0.000 2.053 36 Y HA -0.186 4.364 4.550 0.000 0.000 0.277 36 Y C 1.919 177.868 175.900 0.081 0.000 1.159 36 Y CA 1.446 59.588 58.100 0.070 0.000 1.125 36 Y CB -0.543 37.951 38.460 0.056 0.000 0.969 36 Y HN 0.161 8.441 8.280 -0.000 0.000 0.492 37 I N -1.107 119.505 120.570 0.071 0.000 2.286 37 I HA -0.322 3.848 4.170 0.000 0.000 0.248 37 I C 2.205 178.300 176.117 -0.038 0.000 1.115 37 I CA 1.659 62.963 61.300 0.007 0.000 1.392 37 I CB -0.684 37.394 38.000 0.129 0.000 1.065 37 I HN 0.300 8.510 8.210 -0.000 0.000 0.418 38 Y N 1.650 121.897 120.300 -0.088 0.000 2.128 38 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 38 Y C 2.760 178.570 175.900 -0.149 0.000 1.154 38 Y CA 1.980 60.022 58.100 -0.095 0.000 1.149 38 Y CB -0.326 38.106 38.460 -0.048 0.000 0.976 38 Y HN 0.155 8.435 8.280 -0.000 0.000 0.505 39 Q N 0.149 119.927 119.800 -0.037 0.000 2.170 39 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 39 Q C 2.064 177.891 176.000 -0.288 0.000 0.976 39 Q CA 1.808 57.519 55.803 -0.153 0.000 0.858 39 Q CB -0.182 28.505 28.738 -0.086 0.000 0.907 39 Q HN 0.655 8.925 8.270 -0.000 0.000 0.433 40 L N -0.444 120.576 121.223 -0.338 0.000 2.179 40 L HA -0.096 4.244 4.340 0.000 0.000 0.208 40 L C 2.371 179.035 176.870 -0.343 0.000 1.096 40 L CA 0.303 54.954 54.840 -0.315 0.000 0.779 40 L CB -0.250 41.631 42.059 -0.297 0.000 0.922 40 L HN 0.044 8.274 8.230 -0.000 0.000 0.443 41 V N -0.448 119.216 119.914 -0.417 0.000 2.323 41 V HA -0.240 3.880 4.120 0.000 0.000 0.244 41 V C 2.566 178.100 176.094 -0.934 0.000 1.041 41 V CA 1.373 63.292 62.300 -0.635 0.000 1.025 41 V CB -0.309 31.189 31.823 -0.541 0.000 0.656 41 V HN 0.346 8.536 8.190 -0.000 0.000 0.451 42 M N -0.507 118.638 119.600 -0.758 0.000 2.267 42 M HA -0.161 4.319 4.480 0.000 0.000 0.263 42 M C 2.041 178.127 176.300 -0.356 0.000 1.063 42 M CA 1.456 56.410 55.300 -0.577 0.000 1.090 42 M CB -1.151 31.142 32.600 -0.511 0.000 1.392 42 M HN 0.473 8.763 8.290 -0.000 0.000 0.422 43 E N -0.138 119.865 120.200 -0.328 0.000 2.072 43 E HA -0.122 4.228 4.350 0.000 0.000 0.190 43 E C 2.062 178.563 176.600 -0.165 0.000 0.982 43 E CA 1.545 57.828 56.400 -0.195 0.000 0.803 43 E CB 0.002 29.602 29.700 -0.167 0.000 0.755 43 E HN 0.576 8.936 8.360 -0.000 0.000 0.453 44 S N 0.726 116.277 115.700 -0.249 0.000 2.370 44 S HA -0.173 4.297 4.470 0.000 0.000 0.226 44 S C 1.853 176.469 174.600 0.027 0.000 1.033 44 S CA 0.870 58.985 58.200 -0.141 0.000 1.011 44 S CB -0.502 62.587 63.200 -0.184 0.000 0.852 44 S HN 0.102 8.412 8.310 -0.000 0.000 0.457 45 F N 2.290 122.192 119.950 -0.079 0.000 2.171 45 F HA 0.180 4.707 4.527 -0.000 0.000 0.300 45 F C 2.467 178.234 175.800 -0.056 0.000 1.090 45 F CA 0.431 58.389 58.000 -0.068 0.000 1.293 45 F CB -0.741 38.209 39.000 -0.083 0.000 1.013 45 F HN 0.183 8.483 8.300 -0.000 0.000 0.486 46 K N 0.920 121.394 120.400 0.123 0.000 2.365 46 K HA -0.027 4.293 4.320 0.000 0.000 0.199 46 K C 1.271 177.890 176.600 0.032 0.000 1.045 46 K CA 0.624 56.944 56.287 0.055 0.000 0.962 46 K CB -0.795 31.712 32.500 0.012 0.000 0.759 46 K HN 0.306 8.556 8.250 -0.000 0.000 0.469 47 K N 0.000 120.417 120.400 0.028 0.000 0.000 47 K HA 0.000 4.320 4.320 0.000 0.000 0.000 47 K CA 0.000 56.296 56.287 0.015 0.000 0.000 47 K CB 0.000 32.500 32.500 0.001 0.000 0.000 47 K HN 0.000 8.250 8.250 -0.000 0.000 0.000