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 1v3x_1_B 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 0.000 176.602 176.600 0.003 0.000 0.988 87 K CA 0.000 56.288 56.287 0.002 0.000 0.838 87 K CB 0.000 32.500 32.500 0.001 0.000 1.064 88 L N 0.195 121.421 121.223 0.005 0.000 5.176 88 L HA -0.516 3.824 4.340 -0.000 0.000 0.053 88 L C 1.707 178.581 176.870 0.007 0.000 2.911 88 L CA 2.106 56.951 54.840 0.008 0.000 1.597 88 L CB -1.680 40.386 42.059 0.012 0.000 2.854 88 L HN 0.256 nan 8.230 nan 0.000 0.903 89 c N -0.263 118.341 118.600 0.007 0.000 2.409 89 c HA -0.105 4.465 4.570 -0.000 0.000 0.284 89 c C 2.738 176.825 174.090 -0.006 0.000 1.354 89 c CA 1.224 57.553 56.329 -0.000 0.000 1.787 89 c CB -1.147 41.356 42.510 -0.010 0.000 1.900 89 c HN 0.633 nan 8.230 nan 0.000 0.520 90 S N -0.055 115.642 115.700 -0.005 0.000 2.496 90 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 90 S C 0.524 175.121 174.600 -0.004 0.000 0.996 90 S CA 0.174 58.371 58.200 -0.006 0.000 0.927 90 S CB -0.171 63.026 63.200 -0.005 0.000 0.774 90 S HN 0.512 nan 8.310 nan 0.000 0.524 91 L N 3.287 124.509 121.223 -0.002 0.000 2.385 91 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 91 L C -0.194 176.675 176.870 -0.002 0.000 1.125 91 L CA 0.171 55.010 54.840 -0.001 0.000 0.890 91 L CB -0.617 41.442 42.059 0.000 0.000 1.251 91 L HN 0.016 nan 8.230 nan 0.000 0.445 92 D N 3.504 123.901 120.400 -0.004 0.000 2.686 92 D HA -0.308 4.332 4.640 -0.000 0.000 0.235 92 D C 0.774 177.070 176.300 -0.006 0.000 1.160 92 D CA 1.322 55.319 54.000 -0.005 0.000 0.645 92 D CB -0.977 39.820 40.800 -0.005 0.000 1.039 92 D HN 0.893 nan 8.370 nan 0.000 0.423 93 N N -0.986 117.711 118.700 -0.006 0.000 2.741 93 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 93 N C 0.982 176.492 175.510 0.000 0.000 1.112 93 N CA 2.355 55.402 53.050 -0.005 0.000 0.750 93 N CB -1.234 37.248 38.487 -0.009 0.000 1.119 93 N HN 1.137 nan 8.380 nan 0.000 0.561 94 G N -0.345 108.457 108.800 0.002 0.000 2.187 94 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.261 94 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.261 94 G C 0.453 175.356 174.900 0.006 0.000 1.000 94 G CA 1.025 46.130 45.100 0.008 0.000 0.718 94 G HN 0.934 nan 8.290 nan 0.000 0.519 95 D N -2.876 117.523 120.400 -0.001 0.000 3.070 95 D HA -0.191 4.449 4.640 -0.000 0.000 0.210 95 D C 0.823 177.117 176.300 -0.011 0.000 1.103 95 D CA 1.207 55.203 54.000 -0.006 0.000 0.980 95 D CB -1.738 39.060 40.800 -0.003 0.000 1.100 95 D HN 0.844 nan 8.370 nan 0.000 0.423 96 c N 0.523 119.118 118.600 -0.010 0.000 2.601 96 c HA 0.202 4.772 4.570 -0.000 0.000 0.409 96 c C 1.940 175.999 174.090 -0.052 0.000 1.293 96 c CA -0.734 55.583 56.329 -0.021 0.000 2.101 96 c CB 0.878 43.390 42.510 0.002 0.000 2.639 96 c HN 0.224 nan 8.230 nan 0.000 0.592 97 D N 0.123 120.473 120.400 -0.083 0.000 2.117 97 D HA -0.069 4.570 4.640 -0.000 0.000 0.197 97 D C 1.589 177.782 176.300 -0.178 0.000 0.987 97 D CA 1.635 55.559 54.000 -0.126 0.000 0.829 97 D CB 0.287 40.989 40.800 -0.163 0.000 0.961 97 D HN 0.727 nan 8.370 nan 0.000 0.460 98 Q N -1.529 118.135 119.800 -0.228 0.000 3.016 98 Q HA 0.238 4.578 4.340 -0.000 0.000 0.209 98 Q C -0.448 175.466 176.000 -0.144 0.000 1.139 98 Q CA -0.710 54.887 55.803 -0.344 0.000 0.342 98 Q CB 0.261 28.544 28.738 -0.759 0.000 5.522 98 Q HN -0.034 nan 8.270 nan 0.000 0.305 99 F N 1.280 121.218 119.950 -0.021 0.000 2.504 99 F HA 0.194 4.721 4.527 0.000 0.000 0.369 99 F C 0.152 175.957 175.800 0.009 0.000 1.082 99 F CA -1.188 56.808 58.000 -0.008 0.000 1.216 99 F CB 0.304 39.386 39.000 0.136 0.000 1.108 99 F HN 0.223 nan 8.300 nan 0.000 0.554 100 c N 5.233 123.882 118.600 0.082 0.000 2.319 100 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 100 c C -0.696 173.296 174.090 -0.165 0.000 1.277 100 c CA -0.451 55.902 56.329 0.041 0.000 1.517 100 c CB -0.858 41.660 42.510 0.014 0.000 2.206 100 c HN 0.805 nan 8.230 nan 0.000 0.486 101 H N 2.375 121.477 119.070 0.054 0.000 2.529 101 H HA 0.442 4.998 4.556 -0.000 0.000 0.348 101 H C -0.630 174.710 175.328 0.021 0.000 1.079 101 H CA -0.473 55.593 56.048 0.030 0.000 1.198 101 H CB 0.887 30.665 29.762 0.026 0.000 1.521 101 H HN 0.598 nan 8.280 nan 0.000 0.514 102 E N 2.316 122.582 120.200 0.110 0.000 2.130 102 E HA 0.222 4.572 4.350 -0.000 0.000 0.284 102 E C -0.488 176.153 176.600 0.068 0.000 1.018 102 E CA -0.337 56.105 56.400 0.069 0.000 0.817 102 E CB 1.184 30.907 29.700 0.037 0.000 1.078 102 E HN 0.529 nan 8.360 nan 0.000 0.396 103 E N 2.515 122.748 120.200 0.055 0.000 2.212 103 E HA 0.312 4.662 4.350 -0.000 0.000 0.268 103 E C 0.518 177.133 176.600 0.025 0.000 0.902 103 E CA -0.070 56.352 56.400 0.037 0.000 0.779 103 E CB 1.617 31.334 29.700 0.029 0.000 1.172 103 E HN 0.610 nan 8.360 nan 0.000 0.409 104 Q N 2.119 121.930 119.800 0.019 0.000 1.932 104 Q HA -0.351 3.989 4.340 -0.000 0.000 0.407 104 Q C 0.276 176.285 176.000 0.016 0.000 0.787 104 Q CA 2.365 58.176 55.803 0.014 0.000 0.852 104 Q CB -1.344 27.401 28.738 0.012 0.000 3.472 104 Q HN 0.690 nan 8.270 nan 0.000 0.793 105 N N 0.802 119.510 118.700 0.014 0.000 2.538 105 N HA 0.455 5.195 4.740 -0.000 0.000 0.291 105 N C -1.041 174.478 175.510 0.015 0.000 1.323 105 N CA 0.872 53.931 53.050 0.013 0.000 0.934 105 N CB 0.435 38.928 38.487 0.010 0.000 1.255 105 N HN 1.016 nan 8.380 nan 0.000 0.509 106 S N -2.167 113.545 115.700 0.020 0.000 2.651 106 S HA 0.518 4.988 4.470 -0.000 0.000 0.279 106 S C -0.609 174.010 174.600 0.032 0.000 1.148 106 S CA -0.837 57.376 58.200 0.022 0.000 0.837 106 S CB 1.407 64.618 63.200 0.019 0.000 1.138 106 S HN -0.155 nan 8.310 nan 0.000 0.478 107 V N 1.635 121.569 119.914 0.033 0.000 2.530 107 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 107 V C -0.537 175.591 176.094 0.057 0.000 1.048 107 V CA -0.234 62.093 62.300 0.047 0.000 0.997 107 V CB 1.161 33.005 31.823 0.036 0.000 0.987 107 V HN 0.733 nan 8.190 nan 0.000 0.477 108 V N 4.842 124.810 119.914 0.089 0.000 2.487 108 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 108 V C -0.057 176.124 176.094 0.146 0.000 1.028 108 V CA -0.596 61.755 62.300 0.085 0.000 0.860 108 V CB 1.629 33.484 31.823 0.053 0.000 0.991 108 V HN 0.969 nan 8.190 nan 0.000 0.427 109 c N 3.779 122.442 118.600 0.105 0.000 2.364 109 c HA 0.918 5.488 4.570 -0.000 0.000 0.356 109 c C 0.764 174.928 174.090 0.124 0.000 1.201 109 c CA -0.276 56.128 56.329 0.125 0.000 2.227 109 c CB 1.046 43.588 42.510 0.053 0.000 2.387 109 c HN 1.076 nan 8.230 nan 0.000 0.546 110 S N 0.039 115.842 115.700 0.172 0.000 2.752 110 S HA 0.803 5.273 4.470 -0.000 0.000 0.284 110 S C -1.309 173.284 174.600 -0.012 0.000 1.189 110 S CA -0.647 57.635 58.200 0.136 0.000 0.835 110 S CB 0.807 64.138 63.200 0.218 0.000 1.192 110 S HN 0.803 nan 8.310 nan 0.000 0.506 111 c N 1.013 119.588 118.600 -0.042 0.000 2.797 111 c HA 0.928 5.498 4.570 -0.000 0.000 0.306 111 c C 0.925 174.933 174.090 -0.138 0.000 1.207 111 c CA -0.417 55.725 56.329 -0.313 0.000 1.507 111 c CB 0.992 43.442 42.510 -0.101 0.000 2.028 111 c HN 1.242 nan 8.230 nan 0.000 0.475 112 A N 1.894 124.524 122.820 -0.316 0.000 2.536 112 A HA 0.333 4.653 4.320 -0.000 0.000 0.234 112 A C 0.369 178.109 177.584 0.260 0.000 1.076 112 A CA 0.227 52.364 52.037 0.166 0.000 0.769 112 A CB 0.111 19.184 19.000 0.121 0.000 1.020 112 A HN 0.903 nan 8.150 nan 0.000 0.508 113 R N -0.046 120.597 120.500 0.238 0.000 2.585 113 R HA 0.324 4.664 4.340 -0.000 0.000 0.275 113 R C 1.305 177.693 176.300 0.146 0.000 1.018 113 R CA 1.344 57.542 56.100 0.164 0.000 1.072 113 R CB -0.000 30.371 30.300 0.119 0.000 0.953 113 R HN 1.588 nan 8.270 nan 0.000 0.419 114 G N 1.183 110.022 108.800 0.064 0.000 2.176 114 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.232 114 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.232 114 G C -0.668 174.084 174.900 -0.247 0.000 0.986 114 G CA -0.393 44.659 45.100 -0.079 0.000 0.643 114 G HN 0.528 nan 8.290 nan 0.000 0.522 115 Y N 0.705 121.000 120.300 -0.009 0.000 2.485 115 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 115 Y C 0.690 176.579 175.900 -0.019 0.000 0.998 115 Y CA -0.121 57.963 58.100 -0.027 0.000 1.059 115 Y CB 2.223 40.647 38.460 -0.059 0.000 1.234 115 Y HN 0.312 nan 8.280 nan 0.000 0.461 116 T N 0.031 114.662 114.554 0.128 0.000 2.856 116 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 116 T C -0.858 173.883 174.700 0.069 0.000 1.008 116 T CA -0.902 61.245 62.100 0.079 0.000 0.997 116 T CB 1.328 70.220 68.868 0.040 0.000 0.992 116 T HN 0.463 nan 8.240 nan 0.000 0.454 117 L N 3.205 124.455 121.223 0.044 0.000 2.584 117 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 117 L C 0.854 177.736 176.870 0.020 0.000 1.195 117 L CA 0.413 55.267 54.840 0.024 0.000 0.920 117 L CB -0.750 41.321 42.059 0.021 0.000 1.173 117 L HN 1.036 nan 8.230 nan 0.000 0.489 118 A N 3.375 126.204 122.820 0.015 0.000 2.366 118 A HA 0.089 4.409 4.320 -0.000 0.000 0.250 118 A C 1.250 178.839 177.584 0.008 0.000 1.099 118 A CA 0.356 52.400 52.037 0.011 0.000 0.794 118 A CB -0.117 18.888 19.000 0.008 0.000 1.056 118 A HN 0.819 nan 8.150 nan 0.000 0.499 119 D N 0.135 120.538 120.400 0.006 0.000 2.149 119 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 119 D C 1.648 177.950 176.300 0.004 0.000 1.001 119 D CA 1.941 55.944 54.000 0.005 0.000 0.849 119 D CB -0.599 40.203 40.800 0.003 0.000 0.939 119 D HN 0.852 nan 8.370 nan 0.000 0.449 120 N N 0.075 118.777 118.700 0.003 0.000 2.609 120 N HA 0.047 4.787 4.740 -0.000 0.000 0.190 120 N C 1.477 176.989 175.510 0.004 0.000 1.157 120 N CA 1.216 54.268 53.050 0.002 0.000 0.918 120 N CB -0.508 37.979 38.487 0.000 0.000 0.978 120 N HN 0.447 nan 8.380 nan 0.000 0.448 121 G N -0.485 108.318 108.800 0.005 0.000 2.153 121 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.252 121 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.252 121 G C 0.728 175.632 174.900 0.007 0.000 0.994 121 G CA 0.912 46.017 45.100 0.008 0.000 0.698 121 G HN 0.549 nan 8.290 nan 0.000 0.521 122 K N -0.842 119.557 120.400 -0.001 0.000 2.606 122 K HA 0.542 4.862 4.320 -0.000 0.000 0.199 122 K C 1.421 178.005 176.600 -0.027 0.000 1.403 122 K CA 0.351 56.633 56.287 -0.009 0.000 1.011 122 K CB 0.467 32.962 32.500 -0.008 0.000 1.623 122 K HN 0.551 nan 8.250 nan 0.000 0.512 123 A N 1.243 124.050 122.820 -0.023 0.000 2.407 123 A HA 0.313 4.633 4.320 -0.000 0.000 0.248 123 A C -0.274 177.291 177.584 -0.032 0.000 1.082 123 A CA -0.097 51.922 52.037 -0.031 0.000 0.785 123 A CB 0.179 19.171 19.000 -0.014 0.000 1.020 123 A HN 0.412 nan 8.150 nan 0.000 0.489 124 c N 3.060 121.628 118.600 -0.053 0.000 2.298 124 c HA 0.563 5.133 4.570 -0.000 0.000 0.323 124 c C -0.200 173.969 174.090 0.132 0.000 1.284 124 c CA -0.563 55.749 56.329 -0.028 0.000 1.577 124 c CB -0.368 41.982 42.510 -0.267 0.000 2.249 124 c HN 0.598 nan 8.230 nan 0.000 0.497 125 I N 5.062 125.747 120.570 0.192 0.000 2.378 125 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 125 I C -2.343 173.851 176.117 0.127 0.000 0.992 125 I CA -2.519 58.876 61.300 0.157 0.000 1.154 125 I CB 1.568 39.604 38.000 0.060 0.000 1.315 125 I HN 0.247 nan 8.210 nan 0.000 0.448 126 P HA 0.157 nan 4.420 nan 0.000 0.271 126 P C 0.788 177.970 177.300 -0.197 0.000 1.220 126 P CA 0.122 63.018 63.100 -0.340 0.000 0.768 126 P CB 0.781 32.286 31.700 -0.326 0.000 0.848 127 T N 1.109 115.536 114.554 -0.213 0.000 2.737 127 T HA 0.067 4.417 4.350 -0.000 0.000 0.265 127 T C 1.010 175.645 174.700 -0.108 0.000 1.038 127 T CA 1.710 63.739 62.100 -0.118 0.000 1.144 127 T CB -0.307 68.505 68.868 -0.094 0.000 0.866 127 T HN 0.628 nan 8.240 nan 0.000 0.434 128 G N 0.448 109.168 108.800 -0.133 0.000 2.975 128 G HA2 0.609 4.569 3.960 -0.000 0.000 0.291 128 G HA3 0.609 4.569 3.960 -0.000 0.000 0.291 128 G C -2.948 171.873 174.900 -0.132 0.000 1.334 128 G CA -1.090 43.949 45.100 -0.101 0.000 0.843 128 G HN 0.035 nan 8.290 nan 0.000 0.548 129 P HA 0.369 nan 4.420 nan 0.000 0.274 129 P C -1.176 176.049 177.300 -0.123 0.000 1.237 129 P CA -0.093 62.875 63.100 -0.220 0.000 0.793 129 P CB 0.065 31.665 31.700 -0.166 0.000 0.977 130 Y N -1.744 118.525 120.300 -0.051 0.000 2.988 130 Y HA -0.170 4.380 4.550 0.000 0.000 0.193 130 Y C -1.403 174.458 175.900 -0.065 0.000 1.388 130 Y CA -0.510 57.565 58.100 -0.042 0.000 0.904 130 Y CB -2.652 35.794 38.460 -0.025 0.000 1.297 130 Y HN 0.367 nan 8.280 nan 0.000 0.432 131 P HA 0.238 nan 4.420 nan 0.000 0.272 131 P C 0.461 177.775 177.300 0.023 0.000 1.230 131 P CA -0.175 62.834 63.100 -0.151 0.000 0.788 131 P CB 0.760 32.202 31.700 -0.430 0.000 0.949 132 C N -0.717 118.631 119.300 0.079 0.000 2.679 132 C HA 0.564 5.024 4.460 -0.000 0.000 0.417 132 C C 1.628 176.742 174.990 0.208 0.000 1.302 132 C CA 0.567 59.679 59.018 0.156 0.000 1.973 132 C CB -0.924 26.919 27.740 0.170 0.000 2.715 132 C HN 1.012 nan 8.230 nan 0.000 0.628 133 G N 1.804 110.688 108.800 0.140 0.000 2.179 133 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.260 133 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.260 133 G C -0.152 174.810 174.900 0.103 0.000 0.977 133 G CA 0.453 45.620 45.100 0.112 0.000 0.641 133 G HN 0.839 nan 8.290 nan 0.000 0.533 134 K N 1.167 121.637 120.400 0.117 0.000 2.265 134 K HA 0.413 4.733 4.320 -0.000 0.000 0.267 134 K C 0.697 177.348 176.600 0.085 0.000 0.994 134 K CA -0.483 55.861 56.287 0.095 0.000 0.860 134 K CB 1.310 33.868 32.500 0.097 0.000 1.099 134 K HN 0.540 nan 8.250 nan 0.000 0.448 135 Q N 0.963 120.802 119.800 0.066 0.000 2.386 135 Q HA 0.015 4.355 4.340 -0.000 0.000 0.282 135 Q C 0.253 176.300 176.000 0.078 0.000 1.050 135 Q CA 0.567 56.407 55.803 0.062 0.000 0.918 135 Q CB 0.312 29.076 28.738 0.044 0.000 1.266 135 Q HN 0.576 nan 8.270 nan 0.000 0.423 136 T N -0.741 113.871 114.554 0.098 0.000 2.889 136 T HA 0.408 4.758 4.350 -0.000 0.000 0.291 136 T C 0.646 175.401 174.700 0.092 0.000 0.995 136 T CA -0.640 61.544 62.100 0.139 0.000 1.092 136 T CB 0.557 69.546 68.868 0.202 0.000 0.954 136 T HN 0.543 nan 8.240 nan 0.000 0.506 137 L N -0.019 121.251 121.223 0.079 0.000 2.749 137 L HA 0.536 4.876 4.340 -0.000 0.000 0.242 137 L C 1.317 178.219 176.870 0.054 0.000 1.103 137 L CA 0.007 54.876 54.840 0.048 0.000 0.906 137 L CB -0.401 41.671 42.059 0.022 0.000 1.228 137 L HN 0.943 nan 8.230 nan 0.000 0.517 138 E N 0.000 120.251 120.200 0.085 0.000 2.725 138 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 138 E CA 0.000 56.461 56.400 0.102 0.000 0.976 138 E CB 0.000 29.732 29.700 0.053 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440