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 3g7z_1_C DATA FIRST_RESID 39 DATA SEQUENCE LRAERWKAEN QEGMAEVARF IEMNGSFADE NRDW 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.896 176.870 0.043 0.000 1.165 39 L CA 0.000 54.857 54.840 0.029 0.000 0.813 39 L CB 0.000 42.075 42.059 0.026 0.000 0.961 40 R N 2.377 122.902 120.500 0.042 0.000 2.127 40 R HA -0.064 4.270 4.340 -0.009 0.000 0.238 40 R C 1.638 177.997 176.300 0.097 0.000 1.134 40 R CA 2.198 58.336 56.100 0.064 0.000 0.975 40 R CB -1.308 29.020 30.300 0.047 0.000 0.865 40 R HN 0.858 nan 8.270 nan 0.000 0.447 41 A N 0.887 123.747 122.820 0.066 0.000 1.898 41 A HA -0.107 4.207 4.320 -0.009 0.000 0.216 41 A C 2.136 179.805 177.584 0.142 0.000 1.181 41 A CA 1.351 53.433 52.037 0.075 0.000 0.620 41 A CB -0.101 18.909 19.000 0.017 0.000 0.819 41 A HN 0.535 nan 8.150 nan 0.000 0.442 42 E N -0.313 119.949 120.200 0.102 0.000 2.150 42 E HA -0.160 4.185 4.350 -0.009 0.000 0.193 42 E C 2.539 179.205 176.600 0.109 0.000 0.985 42 E CA 1.515 57.973 56.400 0.098 0.000 0.814 42 E CB -0.533 29.204 29.700 0.061 0.000 0.752 42 E HN 0.666 nan 8.360 nan 0.000 0.466 43 R N 0.418 120.985 120.500 0.110 0.000 2.092 43 R HA -0.145 4.190 4.340 -0.009 0.000 0.231 43 R C 1.863 178.234 176.300 0.118 0.000 1.119 43 R CA 1.631 57.786 56.100 0.091 0.000 0.970 43 R CB -1.874 28.474 30.300 0.080 0.000 0.864 43 R HN 0.354 nan 8.270 nan 0.000 0.440 44 W N 1.179 122.480 121.300 0.002 0.000 2.354 44 W HA -0.107 4.545 4.660 -0.013 0.000 0.315 44 W C 2.322 178.842 176.519 0.002 0.000 1.206 44 W CA 2.033 59.379 57.345 0.001 0.000 1.290 44 W CB 0.056 29.517 29.460 0.002 0.000 1.152 44 W HN 0.301 nan 8.180 nan 0.000 0.489 45 K N -0.253 120.360 120.400 0.354 0.000 2.034 45 K HA -0.269 4.046 4.320 -0.009 0.000 0.214 45 K C 2.172 178.770 176.600 -0.002 0.000 1.051 45 K CA 2.018 58.432 56.287 0.211 0.000 0.931 45 K CB -0.718 31.896 32.500 0.190 0.000 0.715 45 K HN 0.211 nan 8.250 nan 0.000 0.446 46 A N 0.936 123.756 122.820 0.000 0.000 1.933 46 A HA -0.228 4.087 4.320 -0.009 0.000 0.218 46 A C 2.215 179.733 177.584 -0.109 0.000 1.175 46 A CA 2.358 54.372 52.037 -0.039 0.000 0.628 46 A CB -0.977 18.014 19.000 -0.014 0.000 0.814 46 A HN 0.535 nan 8.150 nan 0.000 0.444 47 E N 0.418 120.517 120.200 -0.168 0.000 2.058 47 E HA -0.213 4.131 4.350 -0.009 0.000 0.194 47 E C 1.468 177.859 176.600 -0.348 0.000 0.997 47 E CA 1.540 57.785 56.400 -0.258 0.000 0.801 47 E CB -0.885 28.613 29.700 -0.337 0.000 0.746 47 E HN 0.762 nan 8.360 nan 0.000 0.450 48 N N -0.416 117.974 118.700 -0.517 0.000 2.279 48 N HA 0.032 4.767 4.740 -0.009 0.000 0.226 48 N C 1.566 176.920 175.510 -0.259 0.000 1.126 48 N CA 0.378 53.123 53.050 -0.508 0.000 0.846 48 N CB 0.747 38.654 38.487 -0.966 0.000 1.050 48 N HN 0.600 nan 8.380 nan 0.000 0.502 49 Q N 1.383 121.083 119.800 -0.166 0.000 2.119 49 Q HA -0.113 4.221 4.340 -0.009 0.000 0.201 49 Q C 1.680 177.641 176.000 -0.065 0.000 0.972 49 Q CA 1.241 56.996 55.803 -0.078 0.000 0.847 49 Q CB 0.199 28.907 28.738 -0.050 0.000 0.903 49 Q HN 0.314 nan 8.270 nan 0.000 0.433 50 E N -0.896 119.255 120.200 -0.081 0.000 2.077 50 E HA -0.151 4.194 4.350 -0.009 0.000 0.193 50 E C 1.758 178.326 176.600 -0.054 0.000 0.989 50 E CA 1.159 57.523 56.400 -0.060 0.000 0.800 50 E CB -0.214 29.447 29.700 -0.065 0.000 0.746 50 E HN 0.549 nan 8.360 nan 0.000 0.452 51 G N 0.235 108.989 108.800 -0.078 0.000 2.430 51 G HA2 -0.178 3.777 3.960 -0.009 0.000 0.216 51 G HA3 -0.178 3.777 3.960 -0.009 0.000 0.216 51 G C 1.417 176.298 174.900 -0.033 0.000 1.146 51 G CA 0.321 45.383 45.100 -0.064 0.000 0.793 51 G HN 0.128 nan 8.290 nan 0.000 0.537 52 M N 1.399 120.982 119.600 -0.028 0.000 2.213 52 M HA 0.107 4.582 4.480 -0.009 0.000 0.263 52 M C 2.849 179.164 176.300 0.025 0.000 1.062 52 M CA 0.893 56.200 55.300 0.013 0.000 1.105 52 M CB -1.172 31.443 32.600 0.024 0.000 1.385 52 M HN 0.308 nan 8.290 nan 0.000 0.417 53 A N -0.221 122.606 122.820 0.011 0.000 1.897 53 A HA -0.173 4.142 4.320 -0.009 0.000 0.215 53 A C 2.166 179.771 177.584 0.034 0.000 1.181 53 A CA 1.747 53.796 52.037 0.021 0.000 0.620 53 A CB -0.694 18.311 19.000 0.008 0.000 0.821 53 A HN 0.572 nan 8.150 nan 0.000 0.443 54 E N -0.086 120.128 120.200 0.024 0.000 2.110 54 E HA -0.128 4.217 4.350 -0.009 0.000 0.193 54 E C 1.742 178.391 176.600 0.081 0.000 0.988 54 E CA 1.410 57.832 56.400 0.037 0.000 0.804 54 E CB -0.109 29.591 29.700 0.001 0.000 0.745 54 E HN 0.301 nan 8.360 nan 0.000 0.458 55 V N 1.168 121.123 119.914 0.068 0.000 2.358 55 V HA -0.221 3.894 4.120 -0.009 0.000 0.246 55 V C 2.457 178.661 176.094 0.183 0.000 1.047 55 V CA 1.636 64.011 62.300 0.126 0.000 1.035 55 V CB -0.659 31.210 31.823 0.077 0.000 0.658 55 V HN 0.456 nan 8.190 nan 0.000 0.452 56 A N 0.194 123.081 122.820 0.111 0.000 1.865 56 A HA -0.241 4.073 4.320 -0.009 0.000 0.217 56 A C 2.375 180.009 177.584 0.083 0.000 1.191 56 A CA 1.953 54.042 52.037 0.087 0.000 0.623 56 A CB -0.547 18.487 19.000 0.057 0.000 0.826 56 A HN 0.486 nan 8.150 nan 0.000 0.444 57 R N -1.855 118.696 120.500 0.085 0.000 2.096 57 R HA -0.181 4.154 4.340 -0.009 0.000 0.240 57 R C 2.073 178.429 176.300 0.094 0.000 1.139 57 R CA 1.768 57.911 56.100 0.073 0.000 0.952 57 R CB -0.691 29.650 30.300 0.069 0.000 0.854 57 R HN 0.619 nan 8.270 nan 0.000 0.436 58 F N 1.874 121.828 119.950 0.006 0.000 2.095 58 F HA -0.239 4.281 4.527 -0.011 0.000 0.298 58 F C 2.075 177.882 175.800 0.012 0.000 1.104 58 F CA 1.415 59.420 58.000 0.007 0.000 1.232 58 F CB -0.152 38.852 39.000 0.006 0.000 0.987 58 F HN -0.124 nan 8.300 nan 0.000 0.475 59 I N 1.375 121.919 120.570 -0.043 0.000 2.163 59 I HA -0.269 3.895 4.170 -0.009 0.000 0.243 59 I C 2.818 178.836 176.117 -0.166 0.000 1.085 59 I CA 1.893 63.110 61.300 -0.138 0.000 1.347 59 I CB -2.190 35.836 38.000 0.043 0.000 1.044 59 I HN 0.420 nan 8.210 nan 0.000 0.408 60 E N 1.358 121.507 120.200 -0.086 0.000 2.021 60 E HA -0.316 4.029 4.350 -0.009 0.000 0.200 60 E C 2.188 178.720 176.600 -0.113 0.000 1.015 60 E CA 2.009 58.364 56.400 -0.074 0.000 0.824 60 E CB -0.946 28.733 29.700 -0.034 0.000 0.762 60 E HN 0.531 nan 8.360 nan 0.000 0.454 61 M N 0.961 120.486 119.600 -0.124 0.000 2.352 61 M HA -0.320 4.155 4.480 -0.009 0.000 0.260 61 M C 2.415 178.595 176.300 -0.200 0.000 1.068 61 M CA 4.000 59.218 55.300 -0.137 0.000 1.082 61 M CB -0.912 31.618 32.600 -0.117 0.000 1.262 61 M HN 0.570 nan 8.290 nan 0.000 0.444 62 N N -0.817 117.656 118.700 -0.378 0.000 2.051 62 N HA 0.329 5.063 4.740 -0.009 0.000 0.192 62 N C 1.068 176.443 175.510 -0.225 0.000 1.049 62 N CA 1.684 54.512 53.050 -0.369 0.000 0.845 62 N CB -0.655 37.407 38.487 -0.707 0.000 1.031 62 N HN 0.846 nan 8.380 nan 0.000 0.425 63 G N -2.686 105.977 108.800 -0.228 0.000 2.352 63 G HA2 0.431 4.385 3.960 -0.009 0.000 0.305 63 G HA3 0.431 4.385 3.960 -0.009 0.000 0.305 63 G C -1.247 173.616 174.900 -0.060 0.000 1.537 63 G CA 0.263 45.298 45.100 -0.109 0.000 0.959 63 G HN 0.785 nan 8.290 nan 0.000 0.668 64 S N -0.277 115.412 115.700 -0.019 0.000 2.457 64 S HA 0.552 5.017 4.470 -0.009 0.000 0.289 64 S C 0.902 175.549 174.600 0.077 0.000 1.163 64 S CA -0.470 57.751 58.200 0.035 0.000 1.078 64 S CB 0.663 63.868 63.200 0.009 0.000 0.987 64 S HN 0.862 nan 8.310 nan 0.000 0.482 65 F N 5.005 124.948 119.950 -0.012 0.000 2.206 65 F HA 0.091 4.623 4.527 0.008 0.000 0.298 65 F C 2.169 177.960 175.800 -0.014 0.000 1.090 65 F CA 1.627 59.624 58.000 -0.005 0.000 1.323 65 F CB -0.501 38.509 39.000 0.017 0.000 1.028 65 F HN 0.735 nan 8.300 nan 0.000 0.492 66 A N -0.071 122.791 122.820 0.069 0.000 1.902 66 A HA -0.190 4.124 4.320 -0.009 0.000 0.217 66 A C 1.995 179.494 177.584 -0.141 0.000 1.181 66 A CA 1.977 53.993 52.037 -0.035 0.000 0.623 66 A CB -1.003 18.011 19.000 0.024 0.000 0.818 66 A HN 0.379 nan 8.150 nan 0.000 0.443 67 D N 0.102 120.434 120.400 -0.113 0.000 2.104 67 D HA -0.145 4.490 4.640 -0.009 0.000 0.194 67 D C 1.614 177.811 176.300 -0.171 0.000 0.994 67 D CA 1.566 55.484 54.000 -0.137 0.000 0.830 67 D CB -0.464 40.280 40.800 -0.095 0.000 0.959 67 D HN 0.664 nan 8.370 nan 0.000 0.452 68 E N -0.180 119.905 120.200 -0.191 0.000 2.533 68 E HA -0.030 4.314 4.350 -0.009 0.000 0.201 68 E C 0.394 176.842 176.600 -0.253 0.000 1.097 68 E CA 0.276 56.553 56.400 -0.206 0.000 0.887 68 E CB 0.110 29.685 29.700 -0.209 0.000 0.855 68 E HN 0.169 nan 8.360 nan 0.000 0.540 69 N N 0.181 118.719 118.700 -0.270 0.000 2.110 69 N HA 0.013 4.747 4.740 -0.009 0.000 0.230 69 N C -0.678 174.721 175.510 -0.184 0.000 1.353 69 N CA -0.076 52.816 53.050 -0.263 0.000 0.807 69 N CB 0.738 38.971 38.487 -0.424 0.000 1.244 69 N HN -0.014 nan 8.380 nan 0.000 0.504 70 R N 1.248 121.612 120.500 -0.226 0.000 2.239 70 R HA 0.342 4.677 4.340 -0.009 0.000 0.332 70 R C -0.252 175.852 176.300 -0.326 0.000 0.988 70 R CA 0.156 56.069 56.100 -0.313 0.000 0.859 70 R CB -0.073 29.882 30.300 -0.575 0.000 1.148 70 R HN 0.041 nan 8.270 nan 0.000 0.482 71 D N 6.435 126.796 120.400 -0.065 0.000 2.504 71 D HA 0.061 4.696 4.640 -0.009 0.000 0.243 71 D C -0.182 176.237 176.300 0.198 0.000 1.203 71 D CA 0.051 54.087 54.000 0.060 0.000 0.847 71 D CB -0.143 40.729 40.800 0.121 0.000 0.973 71 D HN 0.608 nan 8.370 nan 0.000 0.490 72 W N 0.000 121.290 121.300 -0.017 0.000 2.388 72 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 72 W CA 0.000 57.338 57.345 -0.012 0.000 1.226 72 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 72 W HN 0.000 nan 8.180 nan 0.000 0.535