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 1brf_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKWVCKICGY IYDEDAGDPD NGISPGTKFE ELPDDWVCPI CGAPKSEFEK DATA SEQUENCE LED 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.670 177.584 0.143 0.000 1.274 1 A CA 0.000 52.095 52.037 0.097 0.000 0.836 1 A CB 0.000 19.076 19.000 0.127 0.000 0.831 2 K N -0.291 120.150 120.400 0.068 0.000 2.316 2 K HA 0.631 4.960 4.320 0.015 0.000 0.251 2 K C -1.900 174.740 176.600 0.067 0.000 0.934 2 K CA -0.206 56.149 56.287 0.114 0.000 0.802 2 K CB 1.912 34.417 32.500 0.009 0.000 1.171 2 K HN 0.563 nan 8.250 nan 0.000 0.426 3 W N 1.354 122.694 121.300 0.066 0.000 2.785 3 W HA 0.453 5.129 4.660 0.028 0.000 0.333 3 W C -0.760 175.885 176.519 0.211 0.000 1.062 3 W CA -0.706 56.682 57.345 0.071 0.000 1.233 3 W CB 1.476 30.893 29.460 -0.072 0.000 1.413 3 W HN 0.138 nan 8.180 nan 0.000 0.489 4 V N 3.791 123.885 119.914 0.299 0.000 2.532 4 V HA 0.393 4.522 4.120 0.015 0.000 0.295 4 V C -0.218 175.855 176.094 -0.036 0.000 1.041 4 V CA -0.930 61.464 62.300 0.158 0.000 0.926 4 V CB 1.223 33.062 31.823 0.028 0.000 0.992 4 V HN 0.756 nan 8.190 nan 0.000 0.457 5 C N 7.244 126.372 119.300 -0.287 0.000 2.619 5 C HA 0.265 4.734 4.460 0.015 0.000 0.389 5 C C 1.691 176.497 174.990 -0.305 0.000 1.314 5 C CA -0.304 58.249 59.018 -0.776 0.000 1.678 5 C CB -1.059 26.384 27.740 -0.494 0.000 2.398 5 C HN 1.063 nan 8.230 nan 0.000 0.582 6 K N 3.971 124.222 120.400 -0.249 0.000 2.280 6 K HA -0.081 4.248 4.320 0.015 0.000 0.202 6 K C 1.635 178.188 176.600 -0.078 0.000 1.047 6 K CA 1.223 57.447 56.287 -0.106 0.000 0.942 6 K CB 0.082 32.548 32.500 -0.057 0.000 0.739 6 K HN 0.721 nan 8.250 nan 0.000 0.457 7 I N 0.321 120.833 120.570 -0.096 0.000 2.277 7 I HA -0.189 3.991 4.170 0.015 0.000 0.243 7 I C 2.496 178.595 176.117 -0.031 0.000 1.094 7 I CA 1.204 62.473 61.300 -0.052 0.000 1.393 7 I CB -0.977 36.995 38.000 -0.047 0.000 1.078 7 I HN 0.306 nan 8.210 nan 0.000 0.417 8 C N -0.943 118.341 119.300 -0.026 0.000 3.403 8 C HA 0.653 5.123 4.460 0.015 0.000 0.317 8 C C 1.752 176.768 174.990 0.043 0.000 1.346 8 C CA 0.186 59.213 59.018 0.015 0.000 1.743 8 C CB 0.176 27.934 27.740 0.030 0.000 2.308 8 C HN 0.675 nan 8.230 nan 0.000 0.675 9 G N 0.263 109.084 108.800 0.035 0.000 2.176 9 G HA2 -0.304 3.665 3.960 0.015 0.000 0.253 9 G HA3 -0.304 3.665 3.960 0.015 0.000 0.253 9 G C -0.083 174.881 174.900 0.107 0.000 0.979 9 G CA 0.354 45.484 45.100 0.049 0.000 0.641 9 G HN 1.077 nan 8.290 nan 0.000 0.530 10 Y N 2.097 122.434 120.300 0.061 0.000 2.712 10 Y HA 0.389 4.948 4.550 0.014 0.000 0.333 10 Y C 0.472 176.509 175.900 0.227 0.000 1.225 10 Y CA -0.309 57.881 58.100 0.150 0.000 1.499 10 Y CB 0.318 38.902 38.460 0.207 0.000 1.288 10 Y HN 0.142 nan 8.280 nan 0.000 0.575 11 I N 8.313 128.543 120.570 -0.566 0.000 2.330 11 I HA 0.041 4.220 4.170 0.015 0.000 0.289 11 I C -0.777 174.983 176.117 -0.594 0.000 1.001 11 I CA -0.844 60.247 61.300 -0.348 0.000 1.193 11 I CB 0.234 38.122 38.000 -0.186 0.000 1.345 11 I HN 0.637 nan 8.210 nan 0.000 0.461 12 Y N 6.146 126.434 120.300 -0.020 0.000 2.486 12 Y HA 0.196 4.765 4.550 0.031 0.000 0.348 12 Y C 0.111 176.092 175.900 0.134 0.000 1.000 12 Y CA -0.287 57.917 58.100 0.174 0.000 1.253 12 Y CB 0.284 38.954 38.460 0.350 0.000 1.140 12 Y HN 0.499 nan 8.280 nan 0.000 0.526 13 D N 5.260 125.316 120.400 -0.574 0.000 2.373 13 D HA 0.111 4.760 4.640 0.015 0.000 0.227 13 D C 0.571 176.505 176.300 -0.609 0.000 1.091 13 D CA -0.121 53.645 54.000 -0.390 0.000 0.840 13 D CB 0.988 41.655 40.800 -0.222 0.000 1.060 13 D HN 0.791 nan 8.370 nan 0.000 0.502 14 E N 1.961 121.953 120.200 -0.347 0.000 2.160 14 E HA -0.189 4.170 4.350 0.015 0.000 0.195 14 E C 0.634 177.153 176.600 -0.136 0.000 0.991 14 E CA 0.990 57.273 56.400 -0.195 0.000 0.810 14 E CB 0.290 30.033 29.700 0.071 0.000 0.742 14 E HN 0.505 nan 8.360 nan 0.000 0.466 15 D N -0.050 120.285 120.400 -0.108 0.000 2.219 15 D HA -0.082 4.567 4.640 0.015 0.000 0.205 15 D C 1.614 177.872 176.300 -0.070 0.000 0.970 15 D CA 1.080 55.041 54.000 -0.065 0.000 0.851 15 D CB -0.012 40.762 40.800 -0.044 0.000 0.943 15 D HN 0.199 nan 8.370 nan 0.000 0.488 16 A N -0.099 122.650 122.820 -0.118 0.000 2.044 16 A HA 0.457 4.786 4.320 0.015 0.000 0.213 16 A C 1.580 179.136 177.584 -0.047 0.000 1.169 16 A CA 1.162 53.156 52.037 -0.073 0.000 0.724 16 A CB -0.379 18.580 19.000 -0.069 0.000 0.840 16 A HN 0.288 nan 8.150 nan 0.000 0.463 17 G N -0.320 108.411 108.800 -0.114 0.000 2.574 17 G HA2 -0.216 3.753 3.960 0.015 0.000 0.282 17 G HA3 -0.216 3.753 3.960 0.015 0.000 0.282 17 G C -0.172 174.845 174.900 0.195 0.000 1.257 17 G CA 0.547 45.676 45.100 0.049 0.000 0.956 17 G HN 0.911 nan 8.290 nan 0.000 0.560 18 D N -0.034 120.525 120.400 0.266 0.000 3.118 18 D HA 0.383 5.032 4.640 0.015 0.000 0.259 18 D C -0.926 175.504 176.300 0.217 0.000 1.292 18 D CA -0.307 53.891 54.000 0.329 0.000 0.784 18 D CB 0.745 41.892 40.800 0.578 0.000 1.413 18 D HN 0.124 nan 8.370 nan 0.000 0.583 19 P HA -0.076 nan 4.420 nan 0.000 0.218 19 P C 0.712 178.065 177.300 0.088 0.000 1.149 19 P CA 0.797 63.956 63.100 0.098 0.000 0.817 19 P CB 0.523 32.265 31.700 0.071 0.000 0.785 20 D N -0.382 120.073 120.400 0.092 0.000 2.263 20 D HA -0.077 4.573 4.640 0.015 0.000 0.208 20 D C 0.941 177.275 176.300 0.058 0.000 0.971 20 D CA 0.915 54.954 54.000 0.064 0.000 0.867 20 D CB -0.478 40.356 40.800 0.057 0.000 0.929 20 D HN 0.243 nan 8.370 nan 0.000 0.492 21 N N -0.607 118.149 118.700 0.093 0.000 2.338 21 N HA 0.230 4.979 4.740 0.015 0.000 0.251 21 N C 0.788 176.370 175.510 0.120 0.000 1.199 21 N CA 0.307 53.408 53.050 0.085 0.000 0.879 21 N CB 1.537 40.064 38.487 0.068 0.000 1.159 21 N HN 0.116 nan 8.380 nan 0.000 0.514 22 G N 0.867 109.724 108.800 0.095 0.000 2.132 22 G HA2 -0.199 3.770 3.960 0.015 0.000 0.234 22 G HA3 -0.199 3.770 3.960 0.015 0.000 0.234 22 G C -0.312 174.630 174.900 0.070 0.000 0.989 22 G CA -0.334 44.809 45.100 0.072 0.000 0.676 22 G HN 0.231 nan 8.290 nan 0.000 0.522 23 I N 2.197 122.825 120.570 0.096 0.000 2.410 23 I HA 0.396 4.575 4.170 0.015 0.000 0.286 23 I C 0.955 177.113 176.117 0.068 0.000 1.009 23 I CA -0.960 60.378 61.300 0.063 0.000 1.111 23 I CB 1.036 39.081 38.000 0.075 0.000 1.262 23 I HN 0.349 nan 8.210 nan 0.000 0.443 24 S N 7.019 122.740 115.700 0.035 0.000 2.585 24 S HA 0.467 4.946 4.470 0.015 0.000 0.273 24 S C -2.586 172.034 174.600 0.032 0.000 1.339 24 S CA -1.064 57.154 58.200 0.031 0.000 1.028 24 S CB 0.361 63.570 63.200 0.015 0.000 0.906 24 S HN 0.348 nan 8.310 nan 0.000 0.528 25 P HA 0.270 nan 4.420 nan 0.000 0.265 25 P C 1.062 178.365 177.300 0.005 0.000 1.193 25 P CA 1.229 64.335 63.100 0.009 0.000 0.765 25 P CB 0.228 31.931 31.700 0.005 0.000 0.823 26 G N 1.371 110.171 108.800 -0.001 0.000 2.195 26 G HA2 -0.198 3.772 3.960 0.015 0.000 0.224 26 G HA3 -0.198 3.772 3.960 0.015 0.000 0.224 26 G C 0.216 175.127 174.900 0.018 0.000 0.990 26 G CA -0.159 44.945 45.100 0.006 0.000 0.639 26 G HN 0.575 nan 8.290 nan 0.000 0.514 27 T N 3.127 117.698 114.554 0.029 0.000 2.799 27 T HA 0.403 4.762 4.350 0.015 0.000 0.296 27 T C 0.686 175.415 174.700 0.047 0.000 0.947 27 T CA 0.166 62.273 62.100 0.011 0.000 1.141 27 T CB 1.009 69.862 68.868 -0.024 0.000 0.891 27 T HN 0.328 nan 8.240 nan 0.000 0.533 28 K N 2.206 122.610 120.400 0.008 0.000 2.319 28 K HA 0.103 4.432 4.320 0.015 0.000 0.265 28 K C 0.975 177.511 176.600 -0.107 0.000 1.000 28 K CA -0.339 55.973 56.287 0.042 0.000 0.943 28 K CB 0.458 32.987 32.500 0.048 0.000 0.950 28 K HN 0.518 nan 8.250 nan 0.000 0.485 29 F N 2.526 122.294 119.950 -0.303 0.000 2.120 29 F HA -0.237 4.300 4.527 0.016 0.000 0.300 29 F C 1.649 177.033 175.800 -0.693 0.000 1.095 29 F CA 1.861 59.356 58.000 -0.843 0.000 1.249 29 F CB 0.136 38.137 39.000 -1.665 0.000 0.995 29 F HN 0.624 nan 8.300 nan 0.000 0.480 30 E N 0.217 120.224 120.200 -0.323 0.000 2.209 30 E HA -0.180 4.179 4.350 0.015 0.000 0.196 30 E C 1.887 178.280 176.600 -0.344 0.000 0.993 30 E CA 1.351 57.586 56.400 -0.275 0.000 0.819 30 E CB -0.332 29.337 29.700 -0.052 0.000 0.745 30 E HN 0.433 nan 8.360 nan 0.000 0.477 31 E N -0.078 119.924 120.200 -0.330 0.000 2.478 31 E HA 0.056 4.415 4.350 0.015 0.000 0.194 31 E C 0.307 176.678 176.600 -0.381 0.000 1.045 31 E CA -0.006 56.229 56.400 -0.276 0.000 0.868 31 E CB -0.032 29.562 29.700 -0.176 0.000 0.885 31 E HN 0.305 nan 8.360 nan 0.000 0.505 32 L N 2.792 123.632 121.223 -0.638 0.000 2.525 32 L HA 0.037 4.386 4.340 0.015 0.000 0.278 32 L C -1.978 174.614 176.870 -0.463 0.000 1.218 32 L CA -1.403 52.994 54.840 -0.739 0.000 0.878 32 L CB -0.316 40.914 42.059 -1.382 0.000 1.127 32 L HN -0.208 nan 8.230 nan 0.000 0.492 33 P HA -0.033 nan 4.420 nan 0.000 0.267 33 P C -0.063 177.161 177.300 -0.126 0.000 1.201 33 P CA -0.129 62.884 63.100 -0.145 0.000 0.775 33 P CB 0.493 32.160 31.700 -0.055 0.000 0.854 34 D N 0.983 121.323 120.400 -0.100 0.000 2.182 34 D HA -0.162 4.487 4.640 0.015 0.000 0.201 34 D C 0.973 177.255 176.300 -0.030 0.000 0.986 34 D CA 1.463 55.415 54.000 -0.079 0.000 0.847 34 D CB -0.368 40.400 40.800 -0.053 0.000 0.942 34 D HN 0.542 nan 8.370 nan 0.000 0.467 35 D N -1.289 119.105 120.400 -0.010 0.000 2.342 35 D HA -0.066 4.583 4.640 0.015 0.000 0.221 35 D C 0.384 176.698 176.300 0.022 0.000 1.101 35 D CA -0.596 53.405 54.000 0.001 0.000 0.837 35 D CB -0.969 39.822 40.800 -0.014 0.000 0.938 35 D HN 0.221 nan 8.370 nan 0.000 0.508 36 W N 2.224 123.420 121.300 -0.174 0.000 2.181 36 W HA 0.320 4.970 4.660 -0.016 0.000 0.335 36 W C -0.173 176.246 176.519 -0.166 0.000 1.310 36 W CA -0.205 57.023 57.345 -0.196 0.000 1.226 36 W CB 0.791 30.065 29.460 -0.310 0.000 1.155 36 W HN -0.087 nan 8.180 nan 0.000 0.565 37 V N 4.246 123.624 119.914 -0.893 0.000 3.102 37 V HA 0.433 4.562 4.120 0.015 0.000 0.312 37 V C -0.253 175.027 176.094 -1.357 0.000 1.135 37 V CA -1.919 59.930 62.300 -0.753 0.000 1.022 37 V CB 0.588 32.191 31.823 -0.366 0.000 1.056 37 V HN 0.822 nan 8.190 nan 0.000 0.436 38 C N 5.173 124.133 119.300 -0.565 0.000 2.523 38 C HA 0.279 4.748 4.460 0.015 0.000 0.406 38 C C -0.175 174.512 174.990 -0.506 0.000 1.449 38 C CA 0.139 58.963 59.018 -0.324 0.000 1.588 38 C CB 0.183 27.988 27.740 0.110 0.000 2.514 38 C HN 0.914 nan 8.230 nan 0.000 0.606 39 P HA -0.057 nan 4.420 nan 0.000 0.233 39 P C 1.332 178.452 177.300 -0.299 0.000 1.167 39 P CA 1.163 64.003 63.100 -0.434 0.000 0.770 39 P CB 0.039 31.519 31.700 -0.368 0.000 0.837 40 I N 0.388 120.781 120.570 -0.295 0.000 2.364 40 I HA -0.062 4.117 4.170 0.015 0.000 0.241 40 I C 2.567 178.628 176.117 -0.092 0.000 1.082 40 I CA 1.252 62.473 61.300 -0.132 0.000 1.401 40 I CB -1.646 36.327 38.000 -0.045 0.000 1.126 40 I HN 0.145 nan 8.210 nan 0.000 0.429 41 C N -0.505 118.743 119.300 -0.086 0.000 3.230 41 C HA 0.647 5.116 4.460 0.015 0.000 0.300 41 C C 1.719 176.667 174.990 -0.069 0.000 1.292 41 C CA 0.097 59.081 59.018 -0.057 0.000 1.707 41 C CB -0.032 27.690 27.740 -0.030 0.000 2.181 41 C HN 0.711 nan 8.230 nan 0.000 0.655 42 G N 1.163 109.899 108.800 -0.108 0.000 2.159 42 G HA2 0.094 4.063 3.960 0.015 0.000 0.256 42 G HA3 0.094 4.063 3.960 0.015 0.000 0.256 42 G C 0.291 175.151 174.900 -0.066 0.000 0.977 42 G CA 0.343 45.373 45.100 -0.116 0.000 0.652 42 G HN 1.588 nan 8.290 nan 0.000 0.531 43 A N 1.012 123.824 122.820 -0.013 0.000 2.462 43 A HA 0.642 4.971 4.320 0.015 0.000 0.243 43 A C -0.909 176.759 177.584 0.141 0.000 1.076 43 A CA -0.291 51.781 52.037 0.058 0.000 0.773 43 A CB 0.325 19.359 19.000 0.057 0.000 1.010 43 A HN 0.259 nan 8.150 nan 0.000 0.493 44 P HA 0.127 nan 4.420 nan 0.000 0.273 44 P C 0.350 177.872 177.300 0.370 0.000 1.250 44 P CA -0.273 62.932 63.100 0.176 0.000 0.793 44 P CB 0.508 32.277 31.700 0.116 0.000 1.011 45 K N 0.360 120.952 120.400 0.319 0.000 2.152 45 K HA -0.136 4.193 4.320 0.015 0.000 0.206 45 K C 2.044 178.954 176.600 0.517 0.000 1.048 45 K CA 2.058 58.595 56.287 0.417 0.000 0.933 45 K CB -0.567 31.978 32.500 0.075 0.000 0.721 45 K HN 0.544 nan 8.250 nan 0.000 0.447 46 S N 1.198 117.092 115.700 0.323 0.000 2.440 46 S HA -0.130 4.349 4.470 0.015 0.000 0.238 46 S C 1.308 176.082 174.600 0.289 0.000 1.010 46 S CA 1.014 59.375 58.200 0.269 0.000 0.972 46 S CB -0.091 63.209 63.200 0.167 0.000 0.774 46 S HN 0.206 nan 8.310 nan 0.000 0.501 47 E N 0.374 120.772 120.200 0.330 0.000 2.437 47 E HA 0.327 4.686 4.350 0.015 0.000 0.189 47 E C -0.769 175.902 176.600 0.117 0.000 1.054 47 E CA -0.123 56.388 56.400 0.185 0.000 0.874 47 E CB -0.167 29.584 29.700 0.087 0.000 1.011 47 E HN 0.556 nan 8.360 nan 0.000 0.474 48 F N 1.136 121.225 119.950 0.232 0.000 2.425 48 F HA 0.318 4.847 4.527 0.004 0.000 0.331 48 F C 0.818 176.735 175.800 0.194 0.000 1.085 48 F CA -0.642 57.487 58.000 0.215 0.000 1.028 48 F CB 1.336 40.432 39.000 0.161 0.000 1.177 48 F HN -0.280 nan 8.300 nan 0.000 0.487 49 E N 1.347 121.715 120.200 0.280 0.000 2.248 49 E HA 0.233 4.592 4.350 0.015 0.000 0.267 49 E C -1.121 175.362 176.600 -0.195 0.000 0.877 49 E CA -1.184 55.260 56.400 0.073 0.000 0.759 49 E CB 2.606 32.302 29.700 -0.006 0.000 1.182 49 E HN 0.392 nan 8.360 nan 0.000 0.418 50 K N 2.945 122.872 120.400 -0.787 0.000 2.350 50 K HA 0.158 4.487 4.320 0.015 0.000 0.279 50 K C -0.352 175.888 176.600 -0.599 0.000 1.027 50 K CA -0.211 55.280 56.287 -1.328 0.000 0.969 50 K CB 0.451 31.921 32.500 -1.717 0.000 0.954 50 K HN 0.461 nan 8.250 nan 0.000 0.474 51 L N 5.426 126.370 121.223 -0.465 0.000 2.399 51 L HA 0.219 4.568 4.340 0.015 0.000 0.257 51 L C -0.271 176.467 176.870 -0.220 0.000 1.236 51 L CA 0.213 54.906 54.840 -0.245 0.000 1.144 51 L CB -0.271 41.697 42.059 -0.150 0.000 1.379 51 L HN 0.700 nan 8.230 nan 0.000 0.414 52 E N 0.206 120.276 120.200 -0.217 0.000 2.423 52 E HA 0.177 4.536 4.350 0.015 0.000 0.280 52 E C -1.407 175.115 176.600 -0.131 0.000 1.030 52 E CA -0.940 55.364 56.400 -0.162 0.000 0.812 52 E CB 2.061 31.655 29.700 -0.176 0.000 1.313 52 E HN 0.386 nan 8.360 nan 0.000 0.456 53 D N 0.000 120.344 120.400 -0.093 0.000 0.000 53 D HA 0.000 4.649 4.640 0.015 0.000 0.000 53 D CA 0.000 53.957 54.000 -0.072 0.000 0.000 53 D CB 0.000 40.768 40.800 -0.053 0.000 0.000 53 D HN 0.000 nan 8.370 nan 0.000 0.000