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 1fjs_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 87 K HA 0.000 nan 4.320 nan 0.000 0.191 87 K C 0.000 176.598 176.600 -0.003 0.000 0.988 87 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 87 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 88 L N 0.000 121.221 121.223 -0.003 0.000 5.323 88 L HA -0.521 3.819 4.340 0.000 0.000 0.053 88 L C 1.513 178.376 176.870 -0.011 0.000 3.097 88 L CA 1.927 56.764 54.840 -0.005 0.000 1.447 88 L CB -1.442 40.617 42.059 0.000 0.000 2.992 88 L HN 0.426 nan 8.230 nan 0.000 0.968 89 c N -0.006 118.586 118.600 -0.013 0.000 2.422 89 c HA -0.070 4.500 4.570 0.000 0.000 0.286 89 c C 2.614 176.694 174.090 -0.017 0.000 1.412 89 c CA 1.131 57.446 56.329 -0.023 0.000 1.786 89 c CB -0.967 41.526 42.510 -0.027 0.000 1.835 89 c HN 0.600 nan 8.230 nan 0.000 0.533 90 S N -0.023 115.671 115.700 -0.010 0.000 2.522 90 S HA 0.065 4.535 4.470 0.000 0.000 0.227 90 S C 0.391 174.986 174.600 -0.008 0.000 0.986 90 S CA 0.322 58.518 58.200 -0.007 0.000 0.929 90 S CB -0.131 63.067 63.200 -0.004 0.000 0.769 90 S HN 0.487 nan 8.310 nan 0.000 0.529 91 L N 2.741 123.958 121.223 -0.010 0.000 2.283 91 L HA 0.408 4.748 4.340 0.000 0.000 0.281 91 L C -0.489 176.373 176.870 -0.014 0.000 1.033 91 L CA -0.098 54.736 54.840 -0.010 0.000 0.848 91 L CB -0.054 42.000 42.059 -0.008 0.000 1.226 91 L HN -0.041 nan 8.230 nan 0.000 0.429 92 D N 3.543 123.934 120.400 -0.014 0.000 2.697 92 D HA -0.295 4.345 4.640 0.000 0.000 0.235 92 D C 0.705 176.991 176.300 -0.023 0.000 1.167 92 D CA 1.349 55.339 54.000 -0.017 0.000 0.656 92 D CB -0.875 39.915 40.800 -0.016 0.000 1.025 92 D HN 0.886 nan 8.370 nan 0.000 0.419 93 N N -0.497 118.189 118.700 -0.024 0.000 2.708 93 N HA -0.229 4.511 4.740 0.000 0.000 0.249 93 N C 0.973 176.457 175.510 -0.042 0.000 1.097 93 N CA 2.395 55.425 53.050 -0.033 0.000 0.710 93 N CB -1.227 37.238 38.487 -0.036 0.000 1.032 93 N HN 1.113 nan 8.380 nan 0.000 0.551 94 G N -0.250 108.531 108.800 -0.033 0.000 2.233 94 G HA2 -0.338 3.622 3.960 0.000 0.000 0.270 94 G HA3 -0.338 3.622 3.960 0.000 0.000 0.270 94 G C 0.477 175.358 174.900 -0.032 0.000 1.011 94 G CA 1.069 46.150 45.100 -0.031 0.000 0.762 94 G HN 0.915 nan 8.290 nan 0.000 0.511 95 D N -3.047 117.333 120.400 -0.032 0.000 3.028 95 D HA -0.201 4.439 4.640 0.000 0.000 0.207 95 D C 0.889 177.164 176.300 -0.042 0.000 1.100 95 D CA 1.303 55.284 54.000 -0.031 0.000 0.995 95 D CB -1.734 39.053 40.800 -0.023 0.000 1.108 95 D HN 0.880 nan 8.370 nan 0.000 0.421 96 c N 0.307 118.875 118.600 -0.054 0.000 2.605 96 c HA 0.264 4.834 4.570 0.000 0.000 0.404 96 c C 1.916 175.953 174.090 -0.088 0.000 1.284 96 c CA -0.766 55.520 56.329 -0.072 0.000 2.199 96 c CB 0.944 43.400 42.510 -0.090 0.000 2.647 96 c HN 0.206 nan 8.230 nan 0.000 0.604 97 D N -0.232 120.102 120.400 -0.110 0.000 2.149 97 D HA -0.034 4.606 4.640 0.000 0.000 0.201 97 D C 1.592 177.776 176.300 -0.194 0.000 0.972 97 D CA 1.486 55.402 54.000 -0.139 0.000 0.835 97 D CB 0.311 41.016 40.800 -0.159 0.000 0.966 97 D HN 0.727 nan 8.370 nan 0.000 0.476 98 Q N -1.374 118.277 119.800 -0.247 0.000 2.784 98 Q HA 0.234 4.574 4.340 0.000 0.000 0.207 98 Q C -0.409 175.486 176.000 -0.175 0.000 1.021 98 Q CA -0.683 54.915 55.803 -0.342 0.000 0.417 98 Q CB 0.208 28.517 28.738 -0.715 0.000 4.567 98 Q HN -0.039 nan 8.270 nan 0.000 0.306 99 F N 1.312 121.205 119.950 -0.096 0.000 2.495 99 F HA 0.257 4.784 4.527 0.000 0.000 0.365 99 F C 0.229 175.801 175.800 -0.380 0.000 1.090 99 F CA -1.244 56.680 58.000 -0.127 0.000 1.235 99 F CB 0.401 39.449 39.000 0.079 0.000 1.119 99 F HN 0.234 nan 8.300 nan 0.000 0.562 100 c N 5.991 124.404 118.600 -0.312 0.000 2.498 100 c HA 0.719 5.289 4.570 0.000 0.000 0.316 100 c C -0.968 172.723 174.090 -0.665 0.000 1.209 100 c CA -0.294 55.740 56.329 -0.492 0.000 1.518 100 c CB 0.341 42.739 42.510 -0.186 0.000 2.147 100 c HN 0.882 nan 8.230 nan 0.000 0.483 101 H N 2.771 121.868 119.070 0.045 0.000 2.930 101 H HA 0.455 5.011 4.556 -0.000 0.000 0.371 101 H C -1.312 174.026 175.328 0.018 0.000 1.169 101 H CA -0.590 55.473 56.048 0.024 0.000 1.157 101 H CB 1.327 31.100 29.762 0.019 0.000 1.789 101 H HN 0.651 nan 8.280 nan 0.000 0.547 102 E N 1.643 121.909 120.200 0.110 0.000 2.156 102 E HA 0.327 4.677 4.350 0.000 0.000 0.279 102 E C -0.663 175.976 176.600 0.065 0.000 0.965 102 E CA -0.517 55.921 56.400 0.064 0.000 0.789 102 E CB 1.973 31.695 29.700 0.036 0.000 1.098 102 E HN 0.446 nan 8.360 nan 0.000 0.397 103 E N 2.919 123.152 120.200 0.054 0.000 2.241 103 E HA 0.085 4.435 4.350 0.000 0.000 0.263 103 E C -0.848 175.768 176.600 0.027 0.000 0.882 103 E CA -0.758 55.666 56.400 0.040 0.000 0.769 103 E CB 1.434 31.160 29.700 0.043 0.000 1.185 103 E HN 0.342 nan 8.360 nan 0.000 0.415 104 Q N 2.517 122.329 119.800 0.020 0.000 2.439 104 Q HA -0.324 4.016 4.340 0.000 0.000 0.325 104 Q C -0.141 175.868 176.000 0.014 0.000 1.372 104 Q CA 0.831 56.642 55.803 0.015 0.000 0.909 104 Q CB -2.087 26.658 28.738 0.013 0.000 1.167 104 Q HN 1.011 nan 8.270 nan 0.000 0.418 105 N N -1.195 117.513 118.700 0.015 0.000 2.747 105 N HA -0.251 4.489 4.740 0.000 0.000 0.249 105 N C -0.648 174.870 175.510 0.013 0.000 1.107 105 N CA 0.906 53.964 53.050 0.012 0.000 0.707 105 N CB -0.365 38.128 38.487 0.009 0.000 1.054 105 N HN 0.758 nan 8.380 nan 0.000 0.555 106 S N -2.093 113.618 115.700 0.018 0.000 2.651 106 S HA 0.708 5.178 4.470 0.000 0.000 0.279 106 S C -0.295 174.319 174.600 0.023 0.000 1.148 106 S CA -0.795 57.416 58.200 0.017 0.000 0.837 106 S CB 2.877 66.088 63.200 0.018 0.000 1.138 106 S HN -0.017 nan 8.310 nan 0.000 0.478 107 V N 1.237 121.161 119.914 0.018 0.000 2.539 107 V HA 0.636 4.756 4.120 0.000 0.000 0.292 107 V C -0.686 175.427 176.094 0.032 0.000 1.045 107 V CA -0.506 61.802 62.300 0.015 0.000 0.945 107 V CB 1.462 33.280 31.823 -0.008 0.000 0.993 107 V HN 0.784 nan 8.190 nan 0.000 0.464 108 V N 3.458 123.407 119.914 0.057 0.000 2.483 108 V HA 0.400 4.520 4.120 0.000 0.000 0.297 108 V C -0.244 175.903 176.094 0.088 0.000 1.027 108 V CA -0.527 61.847 62.300 0.123 0.000 0.855 108 V CB 1.596 33.558 31.823 0.232 0.000 0.995 108 V HN 0.989 nan 8.190 nan 0.000 0.424 109 c N 3.582 122.217 118.600 0.058 0.000 2.365 109 c HA 0.944 5.514 4.570 0.000 0.000 0.349 109 c C 0.678 174.854 174.090 0.143 0.000 1.191 109 c CA -0.365 55.968 56.329 0.007 0.000 2.114 109 c CB 1.231 43.730 42.510 -0.018 0.000 2.367 109 c HN 1.047 nan 8.230 nan 0.000 0.530 110 S N 0.047 115.858 115.700 0.185 0.000 2.656 110 S HA 0.820 5.290 4.470 0.000 0.000 0.273 110 S C -1.097 173.531 174.600 0.047 0.000 1.168 110 S CA -0.636 57.709 58.200 0.242 0.000 0.817 110 S CB 0.684 64.167 63.200 0.472 0.000 1.146 110 S HN 0.829 nan 8.310 nan 0.000 0.475 111 c N 0.764 119.367 118.600 0.005 0.000 2.913 111 c HA 0.987 5.557 4.570 0.000 0.000 0.322 111 c C 0.986 174.985 174.090 -0.151 0.000 1.292 111 c CA -0.462 55.705 56.329 -0.270 0.000 1.649 111 c CB 1.052 43.504 42.510 -0.096 0.000 2.139 111 c HN 1.219 nan 8.230 nan 0.000 0.475 112 A N 0.726 123.369 122.820 -0.295 0.000 2.313 112 A HA 0.629 4.949 4.320 0.000 0.000 0.261 112 A C 0.008 177.748 177.584 0.260 0.000 1.090 112 A CA -0.309 51.784 52.037 0.094 0.000 0.807 112 A CB 0.139 19.166 19.000 0.045 0.000 1.055 112 A HN 0.893 nan 8.150 nan 0.000 0.492 113 R N -0.137 120.505 120.500 0.235 0.000 2.570 113 R HA 0.403 4.743 4.340 0.000 0.000 0.277 113 R C 1.204 177.590 176.300 0.144 0.000 1.039 113 R CA 1.236 57.436 56.100 0.166 0.000 1.065 113 R CB 0.031 30.404 30.300 0.121 0.000 0.964 113 R HN 1.592 nan 8.270 nan 0.000 0.428 114 G N 0.394 109.218 108.800 0.040 0.000 2.195 114 G HA2 -0.265 3.695 3.960 0.000 0.000 0.224 114 G HA3 -0.265 3.695 3.960 0.000 0.000 0.224 114 G C -0.606 174.093 174.900 -0.334 0.000 0.990 114 G CA -0.452 44.564 45.100 -0.139 0.000 0.639 114 G HN 0.498 nan 8.290 nan 0.000 0.514 115 Y N 0.683 120.977 120.300 -0.010 0.000 2.524 115 Y HA 0.677 5.226 4.550 -0.000 0.000 0.344 115 Y C 0.475 176.365 175.900 -0.016 0.000 1.012 115 Y CA -0.454 57.630 58.100 -0.027 0.000 1.068 115 Y CB 2.306 40.730 38.460 -0.060 0.000 1.249 115 Y HN 0.056 nan 8.280 nan 0.000 0.468 116 T N 3.367 118.003 114.554 0.137 0.000 2.829 116 T HA 0.354 4.704 4.350 0.000 0.000 0.280 116 T C -0.963 173.782 174.700 0.074 0.000 0.999 116 T CA -0.657 61.491 62.100 0.080 0.000 0.983 116 T CB 1.267 70.160 68.868 0.042 0.000 0.968 116 T HN 0.348 nan 8.240 nan 0.000 0.446 117 L N 3.464 124.719 121.223 0.054 0.000 2.416 117 L HA 0.587 4.927 4.340 0.000 0.000 0.272 117 L C 0.607 177.493 176.870 0.027 0.000 1.161 117 L CA 0.064 54.925 54.840 0.035 0.000 0.845 117 L CB -0.097 41.983 42.059 0.036 0.000 1.119 117 L HN 0.857 nan 8.230 nan 0.000 0.464 118 A N 3.427 126.257 122.820 0.018 0.000 2.296 118 A HA 0.185 4.505 4.320 0.000 0.000 0.264 118 A C 0.967 178.558 177.584 0.011 0.000 1.097 118 A CA -0.115 51.931 52.037 0.014 0.000 0.811 118 A CB 0.015 19.020 19.000 0.008 0.000 1.072 118 A HN 0.862 nan 8.150 nan 0.000 0.495 119 D N 0.194 120.599 120.400 0.009 0.000 2.228 119 D HA -0.169 4.471 4.640 0.000 0.000 0.203 119 D C 1.405 177.709 176.300 0.007 0.000 0.988 119 D CA 1.968 55.973 54.000 0.008 0.000 0.864 119 D CB -0.135 40.669 40.800 0.006 0.000 0.928 119 D HN 0.709 nan 8.370 nan 0.000 0.469 120 N N -0.329 118.374 118.700 0.004 0.000 2.521 120 N HA 0.003 4.743 4.740 0.000 0.000 0.188 120 N C 1.335 176.847 175.510 0.003 0.000 1.146 120 N CA 0.999 54.050 53.050 0.002 0.000 0.893 120 N CB -0.416 38.070 38.487 -0.002 0.000 0.975 120 N HN 0.102 nan 8.380 nan 0.000 0.451 121 G N -0.230 108.574 108.800 0.007 0.000 2.203 121 G HA2 -0.365 3.595 3.960 0.000 0.000 0.263 121 G HA3 -0.365 3.595 3.960 0.000 0.000 0.263 121 G C 0.691 175.593 174.900 0.004 0.000 1.012 121 G CA 1.091 46.198 45.100 0.011 0.000 0.749 121 G HN 0.560 nan 8.290 nan 0.000 0.512 122 K N -0.921 119.474 120.400 -0.007 0.000 2.585 122 K HA 0.534 4.854 4.320 0.000 0.000 0.198 122 K C 1.437 178.014 176.600 -0.039 0.000 1.403 122 K CA 0.335 56.608 56.287 -0.023 0.000 1.021 122 K CB 0.457 32.943 32.500 -0.023 0.000 1.558 122 K HN 0.524 nan 8.250 nan 0.000 0.524 123 A N 1.172 123.974 122.820 -0.029 0.000 2.366 123 A HA 0.356 4.676 4.320 0.000 0.000 0.249 123 A C -0.292 177.273 177.584 -0.031 0.000 1.084 123 A CA -0.136 51.880 52.037 -0.035 0.000 0.794 123 A CB 0.259 19.248 19.000 -0.017 0.000 1.034 123 A HN 0.409 nan 8.150 nan 0.000 0.491 124 c N 2.565 121.140 118.600 -0.042 0.000 2.322 124 c HA 0.521 5.091 4.570 0.000 0.000 0.324 124 c C -0.314 173.858 174.090 0.136 0.000 1.249 124 c CA -0.631 55.695 56.329 -0.005 0.000 1.453 124 c CB -0.279 42.098 42.510 -0.221 0.000 2.145 124 c HN 0.579 nan 8.230 nan 0.000 0.466 125 I N 4.886 125.558 120.570 0.169 0.000 2.339 125 I HA 0.344 4.514 4.170 0.000 0.000 0.290 125 I C -2.221 173.962 176.117 0.110 0.000 0.994 125 I CA -2.767 58.614 61.300 0.135 0.000 1.191 125 I CB 1.040 39.071 38.000 0.052 0.000 1.343 125 I HN 0.230 nan 8.210 nan 0.000 0.458 126 P HA 0.087 nan 4.420 nan 0.000 0.269 126 P C 0.929 178.114 177.300 -0.191 0.000 1.209 126 P CA 0.172 63.083 63.100 -0.316 0.000 0.776 126 P CB 0.628 32.180 31.700 -0.248 0.000 0.876 127 T N -1.063 113.357 114.554 -0.223 0.000 3.037 127 T HA 0.326 4.676 4.350 0.000 0.000 0.251 127 T C 0.820 175.456 174.700 -0.108 0.000 1.079 127 T CA 0.247 62.275 62.100 -0.121 0.000 1.067 127 T CB -0.202 68.612 68.868 -0.090 0.000 0.948 127 T HN 0.454 nan 8.240 nan 0.000 0.496 128 G N 1.341 110.056 108.800 -0.142 0.000 2.798 128 G HA2 0.584 4.544 3.960 0.000 0.000 0.286 128 G HA3 0.584 4.544 3.960 0.000 0.000 0.286 128 G C -2.062 172.751 174.900 -0.146 0.000 1.389 128 G CA -1.322 43.715 45.100 -0.105 0.000 0.894 128 G HN -0.089 nan 8.290 nan 0.000 0.488 129 P HA -0.002 nan 4.420 nan 0.000 0.221 129 P C -0.493 176.432 177.300 -0.626 0.000 1.150 129 P CA 0.996 63.878 63.100 -0.363 0.000 0.800 129 P CB 0.215 31.700 31.700 -0.358 0.000 0.787 130 Y N 1.395 121.662 120.300 -0.055 0.000 2.495 130 Y HA 0.337 4.887 4.550 0.000 0.000 0.362 130 Y C -1.806 174.054 175.900 -0.068 0.000 0.956 130 Y CA -2.731 55.342 58.100 -0.044 0.000 1.127 130 Y CB -0.038 38.406 38.460 -0.028 0.000 1.173 130 Y HN 0.040 nan 8.280 nan 0.000 0.639 131 P HA 0.090 nan 4.420 nan 0.000 0.272 131 P C 0.201 177.511 177.300 0.017 0.000 1.223 131 P CA -0.253 62.751 63.100 -0.160 0.000 0.784 131 P CB 1.106 32.551 31.700 -0.426 0.000 0.923 132 C N -0.431 118.910 119.300 0.069 0.000 2.679 132 C HA 0.568 5.028 4.460 0.000 0.000 0.417 132 C C 1.577 176.691 174.990 0.206 0.000 1.302 132 C CA 0.519 59.627 59.018 0.150 0.000 1.973 132 C CB -0.883 26.951 27.740 0.157 0.000 2.715 132 C HN 1.024 nan 8.230 nan 0.000 0.628 133 G N 1.999 110.882 108.800 0.137 0.000 2.179 133 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 133 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 133 G C -0.152 174.808 174.900 0.100 0.000 0.977 133 G CA 0.387 45.552 45.100 0.109 0.000 0.641 133 G HN 0.850 nan 8.290 nan 0.000 0.533 134 K N 0.986 121.453 120.400 0.112 0.000 2.235 134 K HA 0.400 4.720 4.320 0.000 0.000 0.266 134 K C 0.592 177.239 176.600 0.078 0.000 0.980 134 K CA -0.515 55.825 56.287 0.089 0.000 0.849 134 K CB 1.395 33.947 32.500 0.087 0.000 1.098 134 K HN 0.504 nan 8.250 nan 0.000 0.445 135 Q N 0.794 120.630 119.800 0.059 0.000 2.361 135 Q HA 0.031 4.371 4.340 0.000 0.000 0.276 135 Q C 0.172 176.212 176.000 0.066 0.000 1.022 135 Q CA 0.385 56.222 55.803 0.057 0.000 0.898 135 Q CB 0.276 29.038 28.738 0.039 0.000 1.246 135 Q HN 0.518 nan 8.270 nan 0.000 0.410 136 T N 0.208 114.816 114.554 0.089 0.000 3.945 136 T HA 0.353 4.703 4.350 0.000 0.000 0.306 136 T C 0.100 174.843 174.700 0.072 0.000 1.475 136 T CA -0.387 61.783 62.100 0.118 0.000 1.177 136 T CB -0.595 68.393 68.868 0.199 0.000 1.272 136 T HN 0.375 nan 8.240 nan 0.000 0.930 137 L N 3.336 124.583 121.223 0.040 0.000 2.598 137 L HA 0.424 4.764 4.340 0.000 0.000 0.241 137 L C 0.726 177.604 176.870 0.014 0.000 1.244 137 L CA -0.457 54.398 54.840 0.026 0.000 1.198 137 L CB -0.536 41.533 42.059 0.017 0.000 1.448 137 L HN 0.685 nan 8.230 nan 0.000 0.406 138 E N 0.000 120.214 120.200 0.024 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.406 56.400 0.010 0.000 0.976 138 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440