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 2jkh_1_L DATA FIRST_RESID 87 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LERR 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 0.000 176.604 176.600 0.007 0.000 0.988 87 K CA 0.000 56.290 56.287 0.006 0.000 0.838 87 K CB 0.000 32.504 32.500 0.006 0.000 1.064 88 L N 2.916 124.141 121.223 0.003 0.000 2.388 88 L HA 0.443 4.783 4.340 -0.000 0.000 0.264 88 L C 0.585 177.453 176.870 -0.003 0.000 0.998 88 L CA -1.142 53.699 54.840 0.002 0.000 0.817 88 L CB 1.941 44.000 42.059 0.001 0.000 1.338 88 L HN 0.837 nan 8.230 nan 0.000 0.414 89 c N -0.697 117.899 118.600 -0.007 0.000 2.456 89 c HA -0.085 4.485 4.570 -0.000 0.000 0.279 89 c C 2.464 176.543 174.090 -0.018 0.000 1.427 89 c CA 0.960 57.277 56.329 -0.019 0.000 1.778 89 c CB -1.002 41.486 42.510 -0.037 0.000 1.842 89 c HN 0.966 nan 8.230 nan 0.000 0.531 90 S N -0.466 115.226 115.700 -0.012 0.000 2.562 90 S HA 0.199 4.668 4.470 -0.000 0.000 0.221 90 S C 0.293 174.888 174.600 -0.009 0.000 0.975 90 S CA 0.514 58.707 58.200 -0.011 0.000 0.918 90 S CB -0.284 62.912 63.200 -0.007 0.000 0.772 90 S HN 0.593 nan 8.310 nan 0.000 0.531 91 L N 2.490 123.708 121.223 -0.008 0.000 2.319 91 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 91 L C -0.663 176.201 176.870 -0.009 0.000 1.005 91 L CA -0.505 54.331 54.840 -0.008 0.000 0.828 91 L CB 1.210 43.266 42.059 -0.005 0.000 1.227 91 L HN 0.049 nan 8.230 nan 0.000 0.415 92 D N 2.186 122.580 120.400 -0.011 0.000 2.811 92 D HA -0.254 4.386 4.640 -0.000 0.000 0.231 92 D C 0.572 176.862 176.300 -0.016 0.000 1.157 92 D CA 1.170 55.163 54.000 -0.013 0.000 0.716 92 D CB -0.979 39.814 40.800 -0.011 0.000 1.077 92 D HN 0.893 nan 8.370 nan 0.000 0.428 93 N N -0.657 118.032 118.700 -0.018 0.000 2.721 93 N HA -0.246 4.494 4.740 -0.000 0.000 0.249 93 N C 0.906 176.403 175.510 -0.021 0.000 1.072 93 N CA 2.382 55.418 53.050 -0.023 0.000 0.710 93 N CB -1.175 37.297 38.487 -0.026 0.000 0.993 93 N HN 0.871 nan 8.380 nan 0.000 0.547 94 G N -0.061 108.730 108.800 -0.015 0.000 2.203 94 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.263 94 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.263 94 G C 0.382 175.276 174.900 -0.010 0.000 1.012 94 G CA 0.548 45.643 45.100 -0.009 0.000 0.749 94 G HN 0.738 nan 8.290 nan 0.000 0.512 95 D N -2.725 117.667 120.400 -0.014 0.000 3.079 95 D HA -0.212 4.428 4.640 -0.000 0.000 0.214 95 D C 0.927 177.213 176.300 -0.024 0.000 1.145 95 D CA 1.406 55.395 54.000 -0.017 0.000 0.958 95 D CB -2.065 38.728 40.800 -0.012 0.000 1.117 95 D HN 0.761 nan 8.370 nan 0.000 0.416 96 c N 1.025 119.608 118.600 -0.028 0.000 2.601 96 c HA 0.127 4.697 4.570 -0.000 0.000 0.409 96 c C 2.001 176.051 174.090 -0.067 0.000 1.293 96 c CA -0.650 55.653 56.329 -0.042 0.000 2.101 96 c CB 0.968 43.457 42.510 -0.034 0.000 2.639 96 c HN 0.155 nan 8.230 nan 0.000 0.592 97 D N 0.019 120.363 120.400 -0.094 0.000 2.144 97 D HA -0.049 4.591 4.640 -0.000 0.000 0.200 97 D C 1.571 177.758 176.300 -0.188 0.000 0.978 97 D CA 1.517 55.440 54.000 -0.128 0.000 0.833 97 D CB 0.323 41.035 40.800 -0.147 0.000 0.961 97 D HN 0.722 nan 8.370 nan 0.000 0.470 98 Q N -1.470 118.181 119.800 -0.249 0.000 2.964 98 Q HA 0.235 4.575 4.340 -0.000 0.000 0.209 98 Q C -0.423 175.455 176.000 -0.203 0.000 1.114 98 Q CA -0.689 54.883 55.803 -0.384 0.000 0.368 98 Q CB 0.290 28.549 28.738 -0.799 0.000 5.277 98 Q HN -0.033 nan 8.270 nan 0.000 0.295 99 F N 1.046 120.945 119.950 -0.085 0.000 2.471 99 F HA 0.290 4.817 4.527 0.001 0.000 0.353 99 F C 0.249 175.976 175.800 -0.120 0.000 1.113 99 F CA -1.252 56.688 58.000 -0.100 0.000 1.262 99 F CB 0.454 39.444 39.000 -0.016 0.000 1.146 99 F HN 0.232 nan 8.300 nan 0.000 0.578 100 c N 3.624 122.194 118.600 -0.050 0.000 2.441 100 c HA 0.734 5.304 4.570 -0.000 0.000 0.318 100 c C -0.902 172.971 174.090 -0.361 0.000 1.222 100 c CA -0.457 55.809 56.329 -0.105 0.000 1.474 100 c CB -0.013 42.457 42.510 -0.066 0.000 2.125 100 c HN 0.889 nan 8.230 nan 0.000 0.479 101 H N 1.932 121.030 119.070 0.046 0.000 2.679 101 H HA 0.438 4.994 4.556 -0.001 0.000 0.360 101 H C -0.804 174.534 175.328 0.018 0.000 1.105 101 H CA -0.397 55.666 56.048 0.025 0.000 1.196 101 H CB 1.434 31.208 29.762 0.020 0.000 1.636 101 H HN 0.640 nan 8.280 nan 0.000 0.531 102 E N 2.355 122.625 120.200 0.118 0.000 2.283 102 E HA 0.163 4.513 4.350 -0.000 0.000 0.278 102 E C -0.154 176.486 176.600 0.066 0.000 1.027 102 E CA -0.586 55.856 56.400 0.069 0.000 0.843 102 E CB 1.273 30.998 29.700 0.041 0.000 1.062 102 E HN 0.453 nan 8.360 nan 0.000 0.401 103 E N 1.968 122.196 120.200 0.047 0.000 2.390 103 E HA 0.159 4.509 4.350 -0.000 0.000 0.249 103 E C -0.688 175.925 176.600 0.023 0.000 0.981 103 E CA -0.916 55.503 56.400 0.032 0.000 0.860 103 E CB 0.715 30.432 29.700 0.029 0.000 1.278 103 E HN 0.330 nan 8.360 nan 0.000 0.416 104 Q N 1.357 121.166 119.800 0.016 0.000 2.359 104 Q HA 0.122 4.461 4.340 -0.000 0.000 0.249 104 Q C -0.955 175.052 176.000 0.012 0.000 1.181 104 Q CA 0.376 56.186 55.803 0.012 0.000 0.897 104 Q CB -0.373 28.370 28.738 0.009 0.000 1.424 104 Q HN 0.390 nan 8.270 nan 0.000 0.478 105 N N 0.144 118.851 118.700 0.012 0.000 2.990 105 N HA -0.147 4.593 4.740 -0.000 0.000 0.247 105 N C -1.538 173.980 175.510 0.012 0.000 1.096 105 N CA 1.124 54.181 53.050 0.011 0.000 0.797 105 N CB -1.496 36.996 38.487 0.008 0.000 1.114 105 N HN 0.625 nan 8.380 nan 0.000 0.549 106 S N -2.921 112.789 115.700 0.016 0.000 2.678 106 S HA 0.500 4.970 4.470 -0.000 0.000 0.290 106 S C -0.636 173.979 174.600 0.026 0.000 1.047 106 S CA -0.585 57.626 58.200 0.018 0.000 0.851 106 S CB 0.775 63.986 63.200 0.017 0.000 1.058 106 S HN 0.949 nan 8.310 nan 0.000 0.451 107 V N 0.502 120.432 119.914 0.026 0.000 2.644 107 V HA 0.949 5.069 4.120 -0.000 0.000 0.295 107 V C -0.269 175.852 176.094 0.046 0.000 1.053 107 V CA -0.614 61.707 62.300 0.036 0.000 0.987 107 V CB 1.304 33.141 31.823 0.024 0.000 1.006 107 V HN 0.948 nan 8.190 nan 0.000 0.472 108 V N 3.309 123.266 119.914 0.072 0.000 2.444 108 V HA 0.391 4.511 4.120 -0.000 0.000 0.294 108 V C 0.129 176.286 176.094 0.106 0.000 1.022 108 V CA -0.345 62.004 62.300 0.081 0.000 0.850 108 V CB 1.276 33.153 31.823 0.089 0.000 0.992 108 V HN 1.193 nan 8.190 nan 0.000 0.426 109 c N 3.917 122.562 118.600 0.074 0.000 2.398 109 c HA 0.877 5.447 4.570 -0.000 0.000 0.364 109 c C 0.805 174.954 174.090 0.099 0.000 1.219 109 c CA -0.301 56.071 56.329 0.071 0.000 2.312 109 c CB 0.767 43.287 42.510 0.017 0.000 2.428 109 c HN 1.052 nan 8.230 nan 0.000 0.564 110 S N 0.091 115.863 115.700 0.120 0.000 2.688 110 S HA 0.823 5.293 4.470 -0.000 0.000 0.275 110 S C -1.215 173.351 174.600 -0.057 0.000 1.175 110 S CA -0.659 57.614 58.200 0.122 0.000 0.818 110 S CB 0.761 64.119 63.200 0.263 0.000 1.157 110 S HN 0.844 nan 8.310 nan 0.000 0.482 111 c N 0.815 119.368 118.600 -0.078 0.000 2.994 111 c HA 0.957 5.526 4.570 -0.000 0.000 0.304 111 c C 0.904 174.892 174.090 -0.171 0.000 1.273 111 c CA -0.499 55.607 56.329 -0.371 0.000 1.537 111 c CB 0.958 43.346 42.510 -0.205 0.000 2.001 111 c HN 1.263 nan 8.230 nan 0.000 0.471 112 A N 1.339 123.968 122.820 -0.317 0.000 2.386 112 A HA 0.455 4.775 4.320 -0.000 0.000 0.246 112 A C 0.532 178.259 177.584 0.238 0.000 1.089 112 A CA 0.003 52.114 52.037 0.124 0.000 0.790 112 A CB 0.154 19.211 19.000 0.094 0.000 1.042 112 A HN 0.934 nan 8.150 nan 0.000 0.497 113 R N -0.064 120.570 120.500 0.224 0.000 2.585 113 R HA 0.278 4.618 4.340 -0.000 0.000 0.275 113 R C 1.145 177.545 176.300 0.167 0.000 1.018 113 R CA 1.449 57.649 56.100 0.167 0.000 1.072 113 R CB -0.198 30.175 30.300 0.121 0.000 0.953 113 R HN 1.782 nan 8.270 nan 0.000 0.419 114 G N 2.220 111.067 108.800 0.078 0.000 2.176 114 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.232 114 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.232 114 G C -0.817 173.941 174.900 -0.236 0.000 0.986 114 G CA 0.156 45.214 45.100 -0.070 0.000 0.643 114 G HN 0.591 nan 8.290 nan 0.000 0.522 115 Y N 0.065 120.358 120.300 -0.012 0.000 2.536 115 Y HA 0.695 5.245 4.550 -0.001 0.000 0.347 115 Y C 0.411 176.299 175.900 -0.021 0.000 1.000 115 Y CA -0.572 57.510 58.100 -0.029 0.000 1.051 115 Y CB 2.249 40.672 38.460 -0.062 0.000 1.259 115 Y HN 0.056 nan 8.280 nan 0.000 0.468 116 T N 3.134 117.771 114.554 0.139 0.000 2.807 116 T HA 0.342 4.691 4.350 -0.000 0.000 0.279 116 T C -0.954 173.785 174.700 0.065 0.000 0.993 116 T CA -0.643 61.504 62.100 0.078 0.000 0.970 116 T CB 1.128 70.022 68.868 0.043 0.000 0.950 116 T HN 0.423 nan 8.240 nan 0.000 0.441 117 L N 3.837 125.085 121.223 0.043 0.000 2.499 117 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 117 L C 0.710 177.591 176.870 0.019 0.000 1.195 117 L CA 0.143 54.996 54.840 0.021 0.000 0.882 117 L CB -0.255 41.816 42.059 0.019 0.000 1.133 117 L HN 0.835 nan 8.230 nan 0.000 0.483 118 A N 3.824 126.651 122.820 0.012 0.000 2.386 118 A HA 0.117 4.437 4.320 -0.000 0.000 0.246 118 A C 1.009 178.598 177.584 0.008 0.000 1.089 118 A CA 0.083 52.126 52.037 0.010 0.000 0.790 118 A CB 0.014 19.017 19.000 0.005 0.000 1.042 118 A HN 0.871 nan 8.150 nan 0.000 0.497 119 D N 0.561 120.965 120.400 0.007 0.000 2.182 119 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 119 D C 1.399 177.702 176.300 0.005 0.000 0.986 119 D CA 1.770 55.773 54.000 0.006 0.000 0.847 119 D CB -0.234 40.569 40.800 0.005 0.000 0.942 119 D HN 0.747 nan 8.370 nan 0.000 0.467 120 N N 0.317 119.019 118.700 0.003 0.000 2.571 120 N HA -0.049 4.690 4.740 -0.000 0.000 0.189 120 N C 1.418 176.929 175.510 0.002 0.000 1.154 120 N CA 1.192 54.243 53.050 0.002 0.000 0.907 120 N CB -0.346 38.140 38.487 -0.001 0.000 0.977 120 N HN 0.180 nan 8.380 nan 0.000 0.449 121 G N -0.265 108.538 108.800 0.004 0.000 2.168 121 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 121 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 121 G C 0.913 175.814 174.900 0.002 0.000 0.977 121 G CA 0.829 45.933 45.100 0.007 0.000 0.659 121 G HN 0.451 nan 8.290 nan 0.000 0.533 122 K N -0.679 119.717 120.400 -0.007 0.000 2.412 122 K HA 0.530 4.849 4.320 -0.000 0.000 0.201 122 K C 1.388 177.967 176.600 -0.035 0.000 1.275 122 K CA 0.824 57.100 56.287 -0.018 0.000 0.910 122 K CB -0.221 32.270 32.500 -0.016 0.000 1.346 122 K HN 0.777 nan 8.250 nan 0.000 0.490 123 A N 1.406 124.210 122.820 -0.027 0.000 2.332 123 A HA 0.388 4.707 4.320 -0.000 0.000 0.258 123 A C -0.200 177.362 177.584 -0.036 0.000 1.087 123 A CA -0.209 51.807 52.037 -0.034 0.000 0.802 123 A CB 0.290 19.280 19.000 -0.016 0.000 1.042 123 A HN 0.367 nan 8.150 nan 0.000 0.489 124 c N 2.501 121.072 118.600 -0.049 0.000 2.319 124 c HA 0.532 5.102 4.570 -0.000 0.000 0.323 124 c C -0.339 173.830 174.090 0.133 0.000 1.277 124 c CA -0.598 55.718 56.329 -0.021 0.000 1.517 124 c CB -0.186 42.175 42.510 -0.249 0.000 2.206 124 c HN 0.580 nan 8.230 nan 0.000 0.486 125 I N 5.224 125.893 120.570 0.165 0.000 2.330 125 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 125 I C -2.219 173.957 176.117 0.099 0.000 1.001 125 I CA -2.990 58.384 61.300 0.123 0.000 1.193 125 I CB 0.964 38.992 38.000 0.047 0.000 1.345 125 I HN 0.259 nan 8.210 nan 0.000 0.461 126 P HA 0.088 nan 4.420 nan 0.000 0.268 126 P C 0.927 178.109 177.300 -0.196 0.000 1.205 126 P CA 0.138 63.037 63.100 -0.336 0.000 0.771 126 P CB 0.492 32.005 31.700 -0.312 0.000 0.858 127 T N -0.605 113.821 114.554 -0.214 0.000 3.086 127 T HA 0.391 4.741 4.350 -0.000 0.000 0.250 127 T C 0.744 175.379 174.700 -0.109 0.000 1.074 127 T CA 0.072 62.103 62.100 -0.116 0.000 0.988 127 T CB -0.242 68.580 68.868 -0.077 0.000 0.988 127 T HN 0.488 nan 8.240 nan 0.000 0.530 128 G N 1.366 110.077 108.800 -0.149 0.000 2.687 128 G HA2 0.571 4.531 3.960 -0.000 0.000 0.291 128 G HA3 0.571 4.531 3.960 -0.000 0.000 0.291 128 G C -2.403 172.395 174.900 -0.171 0.000 1.420 128 G CA -1.148 43.882 45.100 -0.117 0.000 0.796 128 G HN -0.117 nan 8.290 nan 0.000 0.485 129 P HA 0.118 nan 4.420 nan 0.000 0.240 129 P C -0.637 176.240 177.300 -0.705 0.000 1.190 129 P CA 0.626 63.480 63.100 -0.410 0.000 0.781 129 P CB 0.279 31.720 31.700 -0.432 0.000 0.931 130 Y N 1.801 122.061 120.300 -0.067 0.000 2.495 130 Y HA 0.331 4.881 4.550 -0.000 0.000 0.362 130 Y C -1.810 174.042 175.900 -0.079 0.000 0.956 130 Y CA -2.745 55.322 58.100 -0.054 0.000 1.127 130 Y CB -0.046 38.395 38.460 -0.033 0.000 1.173 130 Y HN 0.016 nan 8.280 nan 0.000 0.639 131 P HA 0.053 nan 4.420 nan 0.000 0.269 131 P C 0.264 177.569 177.300 0.009 0.000 1.215 131 P CA -0.233 62.752 63.100 -0.192 0.000 0.780 131 P CB 0.957 32.339 31.700 -0.530 0.000 0.898 132 C N -0.268 119.076 119.300 0.074 0.000 2.665 132 C HA 0.505 4.965 4.460 -0.000 0.000 0.416 132 C C 1.629 176.744 174.990 0.209 0.000 1.305 132 C CA 0.453 59.566 59.018 0.158 0.000 1.903 132 C CB -1.093 26.752 27.740 0.174 0.000 2.704 132 C HN 1.038 nan 8.230 nan 0.000 0.629 133 G N 2.031 110.915 108.800 0.140 0.000 2.184 133 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.264 133 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.264 133 G C -0.128 174.836 174.900 0.107 0.000 0.975 133 G CA 0.494 45.663 45.100 0.114 0.000 0.642 133 G HN 0.864 nan 8.290 nan 0.000 0.536 134 K N 1.063 121.534 120.400 0.119 0.000 2.235 134 K HA 0.403 4.723 4.320 -0.000 0.000 0.266 134 K C 0.733 177.382 176.600 0.082 0.000 0.980 134 K CA -0.495 55.848 56.287 0.094 0.000 0.849 134 K CB 1.290 33.844 32.500 0.089 0.000 1.098 134 K HN 0.536 nan 8.250 nan 0.000 0.445 135 Q N 0.707 120.545 119.800 0.063 0.000 2.386 135 Q HA 0.013 4.353 4.340 -0.000 0.000 0.282 135 Q C 0.154 176.196 176.000 0.071 0.000 1.050 135 Q CA 0.522 56.361 55.803 0.060 0.000 0.918 135 Q CB 0.213 28.977 28.738 0.042 0.000 1.266 135 Q HN 0.532 nan 8.270 nan 0.000 0.423 136 T N 0.169 114.777 114.554 0.090 0.000 3.364 136 T HA 0.371 4.721 4.350 -0.000 0.000 0.323 136 T C 0.568 175.315 174.700 0.078 0.000 1.323 136 T CA -0.355 61.821 62.100 0.126 0.000 1.073 136 T CB -0.207 68.785 68.868 0.207 0.000 1.150 136 T HN 0.480 nan 8.240 nan 0.000 0.727 137 L N 0.211 121.461 121.223 0.046 0.000 2.575 137 L HA 0.372 4.712 4.340 -0.000 0.000 0.228 137 L C 1.475 178.356 176.870 0.018 0.000 1.075 137 L CA 0.028 54.885 54.840 0.029 0.000 0.867 137 L CB 0.155 42.226 42.059 0.020 0.000 1.097 137 L HN 0.496 nan 8.230 nan 0.000 0.485 138 E N 2.344 122.548 120.200 0.006 0.000 2.105 138 E HA 0.137 4.487 4.350 -0.000 0.000 0.285 138 E C -0.488 176.117 176.600 0.007 0.000 1.055 138 E CA -0.361 56.035 56.400 -0.007 0.000 0.843 138 E CB 0.681 30.360 29.700 -0.034 0.000 1.067 138 E HN 0.156 nan 8.360 nan 0.000 0.398 139 R N 4.003 124.514 120.500 0.018 0.000 2.351 139 R HA 0.152 4.492 4.340 -0.000 0.000 0.318 139 R C 0.557 176.871 176.300 0.023 0.000 1.055 139 R CA 0.087 56.206 56.100 0.033 0.000 0.968 139 R CB 0.772 31.088 30.300 0.028 0.000 0.974 139 R HN 0.344 nan 8.270 nan 0.000 0.439 140 R N 0.000 120.524 120.500 0.041 0.000 2.786 140 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 140 R CA 0.000 56.115 56.100 0.024 0.000 0.921 140 R CB 0.000 30.318 30.300 0.030 0.000 0.687 140 R HN 0.000 nan 8.270 nan 0.000 0.535