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 2zxw_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.577 177.584 -0.012 0.000 1.274 6 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 6 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 7 P HA 0.370 nan 4.420 nan 0.000 0.264 7 P C -0.740 176.532 177.300 -0.047 0.000 1.193 7 P CA 0.385 63.459 63.100 -0.043 0.000 0.763 7 P CB 0.568 32.221 31.700 -0.077 0.000 0.810 8 D N 1.052 121.434 120.400 -0.030 0.000 2.529 8 D HA 0.049 4.689 4.640 -0.000 0.000 0.273 8 D C 0.979 177.233 176.300 -0.077 0.000 1.197 8 D CA -0.826 53.159 54.000 -0.024 0.000 1.070 8 D CB -0.016 40.794 40.800 0.017 0.000 1.134 8 D HN 0.250 nan 8.370 nan 0.000 0.590 9 F N 0.172 119.967 119.950 -0.259 0.000 2.120 9 F HA -0.287 4.240 4.527 -0.000 0.000 0.300 9 F C 2.199 177.864 175.800 -0.225 0.000 1.095 9 F CA 1.880 59.737 58.000 -0.238 0.000 1.249 9 F CB -0.057 38.769 39.000 -0.291 0.000 0.995 9 F HN 0.317 nan 8.300 nan 0.000 0.480 10 H N -0.574 118.650 119.070 0.255 0.000 2.428 10 H HA -0.086 4.470 4.556 -0.000 0.000 0.296 10 H C 1.656 176.975 175.328 -0.015 0.000 1.062 10 H CA 1.326 57.463 56.048 0.149 0.000 1.350 10 H CB -0.647 29.215 29.762 0.167 0.000 1.403 10 H HN 0.386 nan 8.280 nan 0.000 0.533 11 D N 1.419 121.826 120.400 0.010 0.000 2.123 11 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 11 D C 2.006 178.192 176.300 -0.190 0.000 0.976 11 D CA 0.754 54.720 54.000 -0.058 0.000 0.831 11 D CB 0.125 40.893 40.800 -0.053 0.000 0.974 11 D HN 0.376 nan 8.370 nan 0.000 0.469 12 K N -0.197 119.977 120.400 -0.378 0.000 2.007 12 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 12 K C 1.566 177.712 176.600 -0.757 0.000 1.047 12 K CA 1.010 56.885 56.287 -0.686 0.000 0.937 12 K CB -0.029 31.800 32.500 -1.118 0.000 0.718 12 K HN 0.192 nan 8.250 nan 0.000 0.438 13 Y N -0.455 119.615 120.300 -0.383 0.000 2.445 13 Y HA 0.253 4.803 4.550 -0.000 0.000 0.247 13 Y C 2.045 177.836 175.900 -0.182 0.000 1.129 13 Y CA -0.306 57.558 58.100 -0.393 0.000 1.251 13 Y CB -0.329 37.662 38.460 -0.782 0.000 1.176 13 Y HN 0.074 nan 8.280 nan 0.000 0.522 14 G N 1.320 110.135 108.800 0.024 0.000 2.574 14 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.220 14 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.220 14 G C 1.622 176.573 174.900 0.085 0.000 1.173 14 G CA 1.597 46.766 45.100 0.116 0.000 0.772 14 G HN 0.320 nan 8.290 nan 0.000 0.585 15 N N 1.158 119.885 118.700 0.045 0.000 2.270 15 N HA -0.014 4.726 4.740 -0.000 0.000 0.181 15 N C 2.431 177.971 175.510 0.049 0.000 1.016 15 N CA 1.137 54.211 53.050 0.040 0.000 0.870 15 N CB -0.338 38.161 38.487 0.020 0.000 0.979 15 N HN 0.378 nan 8.380 nan 0.000 0.431 16 A N 1.033 123.887 122.820 0.057 0.000 1.854 16 A HA -0.011 4.309 4.320 -0.000 0.000 0.214 16 A C 2.525 180.148 177.584 0.065 0.000 1.192 16 A CA 0.928 53.000 52.037 0.057 0.000 0.611 16 A CB -0.799 18.240 19.000 0.065 0.000 0.832 16 A HN 0.049 nan 8.150 nan 0.000 0.442 17 V N -0.013 119.953 119.914 0.087 0.000 2.282 17 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 17 V C 2.541 178.692 176.094 0.096 0.000 1.057 17 V CA 2.208 64.571 62.300 0.105 0.000 1.032 17 V CB -0.882 31.047 31.823 0.175 0.000 0.645 17 V HN 0.587 nan 8.190 nan 0.000 0.447 18 L N 0.472 121.750 121.223 0.091 0.000 2.017 18 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 18 L C 2.418 179.330 176.870 0.070 0.000 1.073 18 L CA 2.468 57.354 54.840 0.076 0.000 0.745 18 L CB -0.880 41.217 42.059 0.063 0.000 0.894 18 L HN 0.234 nan 8.230 nan 0.000 0.432 19 A N -1.106 121.752 122.820 0.062 0.000 1.873 19 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 19 A C 2.406 180.034 177.584 0.073 0.000 1.186 19 A CA 1.926 53.998 52.037 0.058 0.000 0.616 19 A CB -1.046 17.982 19.000 0.047 0.000 0.823 19 A HN 0.622 nan 8.150 nan 0.000 0.442 20 S N -0.746 114.999 115.700 0.074 0.000 2.461 20 S HA 0.134 4.604 4.470 -0.000 0.000 0.228 20 S C 1.911 176.595 174.600 0.139 0.000 1.005 20 S CA 0.952 59.206 58.200 0.090 0.000 0.942 20 S CB -0.627 62.605 63.200 0.053 0.000 0.776 20 S HN 0.613 nan 8.310 nan 0.000 0.514 21 G N 1.765 110.642 108.800 0.128 0.000 2.404 21 G HA2 0.117 4.077 3.960 -0.000 0.000 0.215 21 G HA3 0.117 4.077 3.960 -0.000 0.000 0.215 21 G C 1.667 176.684 174.900 0.194 0.000 1.174 21 G CA 0.629 45.834 45.100 0.174 0.000 0.780 21 G HN 0.707 nan 8.290 nan 0.000 0.537 22 A N 0.289 123.186 122.820 0.128 0.000 1.902 22 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 22 A C 2.520 180.169 177.584 0.109 0.000 1.181 22 A CA 2.505 54.600 52.037 0.097 0.000 0.623 22 A CB -1.029 18.008 19.000 0.062 0.000 0.818 22 A HN 0.295 nan 8.150 nan 0.000 0.443 23 T N -0.836 113.793 114.554 0.125 0.000 2.708 23 T HA -0.139 4.211 4.350 -0.000 0.000 0.266 23 T C 1.631 176.430 174.700 0.165 0.000 1.037 23 T CA 1.700 63.875 62.100 0.125 0.000 1.146 23 T CB -0.399 68.538 68.868 0.116 0.000 0.865 23 T HN 0.506 nan 8.240 nan 0.000 0.435 24 F N 1.066 121.054 119.950 0.064 0.000 2.102 24 F HA -0.113 4.414 4.527 0.000 0.000 0.298 24 F C 2.662 178.537 175.800 0.124 0.000 1.105 24 F CA 0.712 58.756 58.000 0.074 0.000 1.239 24 F CB -1.042 37.995 39.000 0.062 0.000 0.991 24 F HN 0.227 nan 8.300 nan 0.000 0.474 25 C N -0.007 119.321 119.300 0.046 0.000 2.376 25 C HA -0.201 4.259 4.460 -0.000 0.000 0.275 25 C C 2.817 177.858 174.990 0.086 0.000 1.200 25 C CA 1.773 60.819 59.018 0.047 0.000 1.756 25 C CB -1.338 26.468 27.740 0.111 0.000 2.050 25 C HN 0.424 nan 8.230 nan 0.000 0.460 26 V N 1.193 121.141 119.914 0.057 0.000 2.358 26 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 26 V C 2.797 178.936 176.094 0.075 0.000 1.047 26 V CA 2.138 64.480 62.300 0.069 0.000 1.035 26 V CB -1.224 30.626 31.823 0.044 0.000 0.658 26 V HN 0.714 nan 8.190 nan 0.000 0.452 27 A N -0.457 122.375 122.820 0.020 0.000 1.865 27 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 27 A C 2.446 180.027 177.584 -0.006 0.000 1.191 27 A CA 2.281 54.322 52.037 0.008 0.000 0.623 27 A CB -0.830 18.166 19.000 -0.007 0.000 0.826 27 A HN 0.394 nan 8.150 nan 0.000 0.444 28 V N -2.041 117.781 119.914 -0.153 0.000 2.871 28 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 28 V C 1.945 177.997 176.094 -0.071 0.000 1.082 28 V CA 1.431 63.624 62.300 -0.178 0.000 1.105 28 V CB -0.578 30.950 31.823 -0.491 0.000 0.713 28 V HN 0.705 nan 8.190 nan 0.000 0.473 29 W N -0.410 120.854 121.300 -0.059 0.000 2.443 29 W HA 0.009 4.669 4.660 -0.000 0.000 0.296 29 W C 2.457 179.004 176.519 0.046 0.000 1.202 29 W CA 1.811 59.159 57.345 0.006 0.000 1.312 29 W CB -0.580 28.873 29.460 -0.011 0.000 1.120 29 W HN 0.024 nan 8.180 nan 0.000 0.536 30 V N -0.165 119.892 119.914 0.238 0.000 2.287 30 V HA -0.368 3.752 4.120 -0.000 0.000 0.248 30 V C 1.865 178.043 176.094 0.141 0.000 1.053 30 V CA 2.196 64.590 62.300 0.156 0.000 1.027 30 V CB -1.201 30.691 31.823 0.114 0.000 0.646 30 V HN 0.281 nan 8.190 nan 0.000 0.447 31 Y N -0.124 120.188 120.300 0.021 0.000 2.181 31 Y HA -0.259 4.291 4.550 -0.000 0.000 0.288 31 Y C 2.538 178.437 175.900 -0.002 0.000 1.146 31 Y CA 2.342 60.442 58.100 0.000 0.000 1.164 31 Y CB -0.100 38.341 38.460 -0.031 0.000 0.982 31 Y HN 0.192 nan 8.280 nan 0.000 0.515 32 M N -0.176 119.419 119.600 -0.008 0.000 2.200 32 M HA -0.095 4.385 4.480 -0.000 0.000 0.265 32 M C 2.122 178.402 176.300 -0.032 0.000 1.066 32 M CA 1.940 57.172 55.300 -0.114 0.000 1.127 32 M CB -0.391 32.096 32.600 -0.189 0.000 1.379 32 M HN 0.383 nan 8.290 nan 0.000 0.420 33 A N -0.172 122.731 122.820 0.138 0.000 2.067 33 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 33 A C 1.874 179.656 177.584 0.330 0.000 1.158 33 A CA 2.038 54.315 52.037 0.399 0.000 0.661 33 A CB -0.763 18.428 19.000 0.318 0.000 0.801 33 A HN 0.728 nan 8.150 nan 0.000 0.452 34 T N -6.110 108.491 114.554 0.077 0.000 3.041 34 T HA 0.197 4.547 4.350 -0.000 0.000 0.276 34 T C 0.906 175.552 174.700 -0.090 0.000 0.948 34 T CA 0.042 62.164 62.100 0.038 0.000 0.885 34 T CB 0.261 69.144 68.868 0.025 0.000 1.175 34 T HN 0.278 nan 8.240 nan 0.000 0.529 35 Q N 0.844 120.474 119.800 -0.284 0.000 2.127 35 Q HA 0.409 4.749 4.340 -0.000 0.000 0.222 35 Q C 1.159 176.947 176.000 -0.354 0.000 0.794 35 Q CA 0.151 55.739 55.803 -0.358 0.000 1.010 35 Q CB 1.066 29.445 28.738 -0.597 0.000 1.170 35 Q HN 0.819 nan 8.270 nan 0.000 0.479 36 I N -4.746 115.648 120.570 -0.295 0.000 4.147 36 I HA 0.520 4.690 4.170 -0.000 0.000 0.329 36 I C 0.840 176.874 176.117 -0.138 0.000 1.424 36 I CA 0.032 61.204 61.300 -0.212 0.000 1.127 36 I CB 0.878 38.747 38.000 -0.218 0.000 1.128 36 I HN 0.021 nan 8.210 nan 0.000 0.417 37 G N 2.427 111.153 108.800 -0.123 0.000 2.165 37 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.226 37 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.226 37 G C -0.018 174.799 174.900 -0.138 0.000 1.035 37 G CA -0.183 44.858 45.100 -0.099 0.000 0.744 37 G HN 0.423 nan 8.290 nan 0.000 0.501 38 I N 0.435 120.886 120.570 -0.198 0.000 2.588 38 I HA 0.252 4.422 4.170 -0.000 0.000 0.283 38 I C 0.758 176.649 176.117 -0.376 0.000 1.119 38 I CA -0.128 60.951 61.300 -0.368 0.000 1.419 38 I CB 0.972 38.601 38.000 -0.618 0.000 1.394 38 I HN 0.185 nan 8.210 nan 0.000 0.562 39 E N 5.567 125.556 120.200 -0.351 0.000 2.046 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.279 39 E C -0.275 176.162 176.600 -0.272 0.000 0.989 39 E CA -0.121 56.150 56.400 -0.214 0.000 0.798 39 E CB 0.425 30.056 29.700 -0.115 0.000 1.086 39 E HN 0.387 nan 8.360 nan 0.000 0.399 40 W N 3.283 124.576 121.300 -0.012 0.000 2.770 40 W HA 0.096 4.756 4.660 0.000 0.000 0.256 40 W C 0.507 177.023 176.519 -0.004 0.000 1.291 40 W CA 0.125 57.468 57.345 -0.004 0.000 1.396 40 W CB -0.044 29.415 29.460 -0.001 0.000 1.114 40 W HN 0.638 nan 8.180 nan 0.000 0.637 41 N N 0.758 119.564 118.700 0.177 0.000 2.667 41 N HA -0.151 4.589 4.740 -0.000 0.000 0.263 41 N C -2.177 173.402 175.510 0.115 0.000 1.038 41 N CA 0.364 53.480 53.050 0.110 0.000 0.749 41 N CB -0.446 38.079 38.487 0.063 0.000 0.892 41 N HN 0.001 nan 8.380 nan 0.000 0.546 42 P HA 0.158 nan 4.420 nan 0.000 0.277 42 P C -0.258 177.068 177.300 0.043 0.000 1.271 42 P CA -0.524 62.619 63.100 0.072 0.000 0.795 42 P CB 0.840 32.573 31.700 0.054 0.000 1.101 43 S N 0.463 116.179 115.700 0.026 0.000 2.537 43 S HA 0.101 4.571 4.470 -0.000 0.000 0.286 43 S C -1.399 173.210 174.600 0.015 0.000 1.299 43 S CA -0.968 57.242 58.200 0.017 0.000 1.067 43 S CB -0.347 62.858 63.200 0.010 0.000 0.864 43 S HN 0.234 nan 8.310 nan 0.000 0.494 44 P HA -0.016 nan 4.420 nan 0.000 0.220 44 P C -0.043 177.263 177.300 0.010 0.000 1.148 44 P CA 0.297 63.404 63.100 0.012 0.000 0.803 44 P CB -0.041 31.664 31.700 0.009 0.000 0.782 45 V N 0.559 120.478 119.914 0.008 0.000 2.539 45 V HA 0.103 4.223 4.120 -0.000 0.000 0.300 45 V C 1.850 177.948 176.094 0.006 0.000 1.019 45 V CA 1.912 64.216 62.300 0.006 0.000 1.160 45 V CB -0.734 31.091 31.823 0.004 0.000 0.901 45 V HN 0.586 nan 8.190 nan 0.000 0.481 46 G N 5.267 114.071 108.800 0.007 0.000 2.284 46 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.261 46 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.261 46 G C 0.905 175.809 174.900 0.006 0.000 0.997 46 G CA 0.932 46.035 45.100 0.005 0.000 0.621 46 G HN 0.898 nan 8.290 nan 0.000 0.534 47 R N -0.837 119.668 120.500 0.009 0.000 2.287 47 R HA 0.618 4.958 4.340 -0.000 0.000 0.197 47 R C 0.675 176.983 176.300 0.014 0.000 0.900 47 R CA 0.499 56.605 56.100 0.010 0.000 1.052 47 R CB 0.280 30.586 30.300 0.010 0.000 1.117 47 R HN 0.371 nan 8.270 nan 0.000 0.568 48 V N 2.175 122.099 119.914 0.015 0.000 2.472 48 V HA 0.305 4.425 4.120 -0.000 0.000 0.290 48 V C -0.377 175.729 176.094 0.020 0.000 1.037 48 V CA -0.653 61.657 62.300 0.018 0.000 0.908 48 V CB 1.803 33.637 31.823 0.019 0.000 0.985 48 V HN 0.269 nan 8.190 nan 0.000 0.454 49 T N 6.678 121.245 114.554 0.022 0.000 2.723 49 T HA 0.308 4.657 4.350 -0.000 0.000 0.297 49 T C -2.220 172.501 174.700 0.034 0.000 0.925 49 T CA -0.777 61.338 62.100 0.025 0.000 1.030 49 T CB 0.564 69.445 68.868 0.023 0.000 0.905 49 T HN 0.508 nan 8.240 nan 0.000 0.502 50 P HA 0.146 nan 4.420 nan 0.000 0.262 50 P C -0.239 177.102 177.300 0.068 0.000 1.182 50 P CA -0.029 63.106 63.100 0.059 0.000 0.761 50 P CB 0.515 32.253 31.700 0.063 0.000 0.795 51 K N 2.198 122.652 120.400 0.090 0.000 2.259 51 K HA 0.192 4.512 4.320 -0.000 0.000 0.252 51 K C -0.158 176.527 176.600 0.142 0.000 0.936 51 K CA -0.739 55.603 56.287 0.091 0.000 0.810 51 K CB 1.178 33.721 32.500 0.072 0.000 1.143 51 K HN 0.321 nan 8.250 nan 0.000 0.427 52 E N 3.669 123.917 120.200 0.081 0.000 2.529 52 E HA -0.137 4.213 4.350 -0.000 0.000 0.259 52 E C 0.308 176.950 176.600 0.070 0.000 0.966 52 E CA 0.549 56.961 56.400 0.019 0.000 0.937 52 E CB 0.272 29.942 29.700 -0.051 0.000 0.923 52 E HN 0.694 nan 8.360 nan 0.000 0.468 53 W N 3.717 125.018 121.300 0.001 0.000 3.063 53 W HA 0.200 4.860 4.660 -0.000 0.000 0.246 53 W C 0.821 177.340 176.519 0.001 0.000 1.145 53 W CA -0.462 56.883 57.345 0.001 0.000 1.510 53 W CB -0.104 29.357 29.460 0.001 0.000 0.904 53 W HN 0.278 nan 8.180 nan 0.000 0.679 54 R N 0.000 119.933 120.500 -0.945 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.615 56.100 -0.809 0.000 0.921 54 R CB 0.000 29.605 30.300 -1.157 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535