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 3kqb_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 0.000 176.600 176.600 0.000 0.000 0.988 87 K CA 0.000 56.287 56.287 0.000 0.000 0.838 87 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 88 L N 0.331 121.555 121.223 0.002 0.000 5.352 88 L HA -0.495 3.845 4.340 0.000 0.000 0.053 88 L C 1.715 178.585 176.870 -0.001 0.000 2.872 88 L CA 2.092 56.934 54.840 0.003 0.000 1.575 88 L CB -1.651 40.413 42.059 0.008 0.000 2.871 88 L HN 0.316 nan 8.230 nan 0.000 0.934 89 c N -0.032 118.566 118.600 -0.003 0.000 2.422 89 c HA -0.084 4.486 4.570 0.000 0.000 0.286 89 c C 2.625 176.707 174.090 -0.015 0.000 1.412 89 c CA 1.175 57.496 56.329 -0.014 0.000 1.786 89 c CB -1.146 41.348 42.510 -0.025 0.000 1.835 89 c HN 0.632 nan 8.230 nan 0.000 0.533 90 S N -0.084 115.610 115.700 -0.010 0.000 2.527 90 S HA 0.085 4.555 4.470 0.000 0.000 0.222 90 S C 0.379 174.974 174.600 -0.008 0.000 0.985 90 S CA 0.154 58.348 58.200 -0.009 0.000 0.921 90 S CB -0.117 63.079 63.200 -0.006 0.000 0.772 90 S HN 0.536 nan 8.310 nan 0.000 0.529 91 L N 2.871 124.089 121.223 -0.007 0.000 2.272 91 L HA 0.418 4.758 4.340 0.000 0.000 0.284 91 L C -0.463 176.401 176.870 -0.009 0.000 1.045 91 L CA 0.065 54.901 54.840 -0.007 0.000 0.842 91 L CB 0.033 42.089 42.059 -0.004 0.000 1.224 91 L HN -0.033 nan 8.230 nan 0.000 0.430 92 D N 3.517 123.911 120.400 -0.010 0.000 2.686 92 D HA -0.298 4.342 4.640 0.000 0.000 0.235 92 D C 0.690 176.981 176.300 -0.016 0.000 1.160 92 D CA 1.393 55.386 54.000 -0.012 0.000 0.645 92 D CB -0.950 39.843 40.800 -0.011 0.000 1.039 92 D HN 0.929 nan 8.370 nan 0.000 0.423 93 N N -0.741 117.948 118.700 -0.017 0.000 2.693 93 N HA -0.227 4.513 4.740 0.000 0.000 0.249 93 N C 0.957 176.455 175.510 -0.020 0.000 1.119 93 N CA 2.390 55.427 53.050 -0.022 0.000 0.717 93 N CB -1.231 37.240 38.487 -0.027 0.000 1.071 93 N HN 1.167 nan 8.380 nan 0.000 0.555 94 G N -0.188 108.604 108.800 -0.013 0.000 2.203 94 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 94 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 94 G C 0.424 175.319 174.900 -0.008 0.000 1.012 94 G CA 1.055 46.150 45.100 -0.007 0.000 0.749 94 G HN 0.992 nan 8.290 nan 0.000 0.512 95 D N -2.852 117.539 120.400 -0.014 0.000 3.079 95 D HA -0.202 4.438 4.640 0.000 0.000 0.214 95 D C 0.877 177.164 176.300 -0.023 0.000 1.145 95 D CA 1.262 55.253 54.000 -0.016 0.000 0.958 95 D CB -1.708 39.086 40.800 -0.011 0.000 1.117 95 D HN 0.856 nan 8.370 nan 0.000 0.416 96 c N 0.077 118.661 118.600 -0.027 0.000 2.605 96 c HA 0.223 4.793 4.570 0.000 0.000 0.404 96 c C 1.938 175.987 174.090 -0.068 0.000 1.284 96 c CA -0.669 55.635 56.329 -0.041 0.000 2.199 96 c CB 0.906 43.395 42.510 -0.034 0.000 2.647 96 c HN 0.241 nan 8.230 nan 0.000 0.604 97 D N -0.361 119.981 120.400 -0.097 0.000 2.149 97 D HA -0.021 4.620 4.640 0.000 0.000 0.201 97 D C 1.561 177.744 176.300 -0.195 0.000 0.972 97 D CA 1.447 55.367 54.000 -0.133 0.000 0.835 97 D CB 0.323 41.031 40.800 -0.154 0.000 0.966 97 D HN 0.706 nan 8.370 nan 0.000 0.476 98 Q N -1.373 118.275 119.800 -0.252 0.000 2.964 98 Q HA 0.242 4.582 4.340 0.000 0.000 0.209 98 Q C -0.443 175.434 176.000 -0.204 0.000 1.114 98 Q CA -0.691 54.883 55.803 -0.381 0.000 0.368 98 Q CB 0.216 28.477 28.738 -0.795 0.000 5.277 98 Q HN -0.037 nan 8.270 nan 0.000 0.295 99 F N 1.205 121.106 119.950 -0.081 0.000 2.538 99 F HA 0.218 4.745 4.527 -0.000 0.000 0.371 99 F C 0.207 175.918 175.800 -0.149 0.000 1.087 99 F CA -1.079 56.852 58.000 -0.115 0.000 1.250 99 F CB 0.287 39.270 39.000 -0.028 0.000 1.110 99 F HN 0.207 nan 8.300 nan 0.000 0.570 100 c N 5.411 123.956 118.600 -0.091 0.000 2.369 100 c HA 0.591 5.161 4.570 0.000 0.000 0.322 100 c C -0.644 173.220 174.090 -0.377 0.000 1.258 100 c CA -0.351 55.899 56.329 -0.131 0.000 1.487 100 c CB -0.172 42.299 42.510 -0.065 0.000 2.165 100 c HN 0.807 nan 8.230 nan 0.000 0.483 101 H N 2.830 121.929 119.070 0.048 0.000 2.690 101 H HA 0.410 4.966 4.556 0.000 0.000 0.368 101 H C -0.942 174.398 175.328 0.020 0.000 1.150 101 H CA -0.433 55.632 56.048 0.028 0.000 1.174 101 H CB 1.888 31.666 29.762 0.027 0.000 1.684 101 H HN 0.648 nan 8.280 nan 0.000 0.538 102 E N 1.754 122.033 120.200 0.131 0.000 2.133 102 E HA 0.282 4.632 4.350 0.000 0.000 0.274 102 E C -0.659 175.983 176.600 0.070 0.000 0.930 102 E CA -0.396 56.049 56.400 0.076 0.000 0.770 102 E CB 1.733 31.459 29.700 0.044 0.000 1.104 102 E HN 0.447 nan 8.360 nan 0.000 0.403 103 E N 2.699 122.931 120.200 0.053 0.000 2.246 103 E HA 0.110 4.460 4.350 0.000 0.000 0.266 103 E C -0.888 175.726 176.600 0.024 0.000 0.880 103 E CA -0.532 55.889 56.400 0.034 0.000 0.762 103 E CB 1.561 31.278 29.700 0.028 0.000 1.180 103 E HN 0.413 nan 8.360 nan 0.000 0.416 104 Q N 2.150 121.960 119.800 0.017 0.000 2.435 104 Q HA -0.310 4.030 4.340 0.000 0.000 0.312 104 Q C -0.219 175.789 176.000 0.014 0.000 1.333 104 Q CA 0.619 56.429 55.803 0.013 0.000 0.883 104 Q CB -1.456 27.288 28.738 0.010 0.000 1.170 104 Q HN 0.789 nan 8.270 nan 0.000 0.443 105 N N -1.155 117.554 118.700 0.015 0.000 2.741 105 N HA -0.176 4.564 4.740 0.000 0.000 0.251 105 N C -1.155 174.364 175.510 0.015 0.000 1.112 105 N CA 1.428 54.487 53.050 0.014 0.000 0.750 105 N CB -0.553 37.940 38.487 0.010 0.000 1.119 105 N HN 0.559 nan 8.380 nan 0.000 0.561 106 S N -1.608 114.104 115.700 0.020 0.000 2.568 106 S HA 0.690 5.160 4.470 0.000 0.000 0.293 106 S C -0.357 174.262 174.600 0.031 0.000 1.089 106 S CA -0.552 57.661 58.200 0.022 0.000 0.945 106 S CB 1.611 64.823 63.200 0.020 0.000 1.077 106 S HN 0.078 nan 8.310 nan 0.000 0.485 107 V N 3.577 123.508 119.914 0.029 0.000 2.508 107 V HA 0.353 4.473 4.120 0.000 0.000 0.281 107 V C -0.424 175.700 176.094 0.050 0.000 1.041 107 V CA -0.054 62.268 62.300 0.036 0.000 1.016 107 V CB 1.085 32.922 31.823 0.022 0.000 0.984 107 V HN 0.655 nan 8.190 nan 0.000 0.478 108 V N 5.113 125.076 119.914 0.082 0.000 2.443 108 V HA 0.349 4.469 4.120 0.000 0.000 0.293 108 V C -0.059 176.121 176.094 0.142 0.000 1.021 108 V CA -0.604 61.756 62.300 0.101 0.000 0.848 108 V CB 1.518 33.402 31.823 0.102 0.000 0.998 108 V HN 0.970 nan 8.190 nan 0.000 0.424 109 c N 3.871 122.532 118.600 0.101 0.000 2.398 109 c HA 0.890 5.460 4.570 0.000 0.000 0.364 109 c C 0.759 174.929 174.090 0.133 0.000 1.219 109 c CA -0.362 56.026 56.329 0.098 0.000 2.312 109 c CB 0.850 43.379 42.510 0.031 0.000 2.428 109 c HN 1.024 nan 8.230 nan 0.000 0.564 110 S N 0.253 116.049 115.700 0.160 0.000 2.638 110 S HA 0.809 5.279 4.470 0.000 0.000 0.274 110 S C -1.071 173.526 174.600 -0.006 0.000 1.157 110 S CA -0.667 57.635 58.200 0.170 0.000 0.826 110 S CB 0.685 64.080 63.200 0.325 0.000 1.139 110 S HN 0.824 nan 8.310 nan 0.000 0.474 111 c N 0.776 119.354 118.600 -0.036 0.000 2.771 111 c HA 0.991 5.561 4.570 0.000 0.000 0.333 111 c C 1.012 175.034 174.090 -0.114 0.000 1.267 111 c CA -0.504 55.644 56.329 -0.302 0.000 1.721 111 c CB 1.055 43.487 42.510 -0.131 0.000 2.222 111 c HN 1.204 nan 8.230 nan 0.000 0.485 112 A N 1.083 123.770 122.820 -0.221 0.000 2.272 112 A HA 0.603 4.923 4.320 0.000 0.000 0.275 112 A C 0.170 177.907 177.584 0.256 0.000 1.096 112 A CA -0.306 51.839 52.037 0.181 0.000 0.822 112 A CB 0.264 19.346 19.000 0.138 0.000 1.088 112 A HN 0.847 nan 8.150 nan 0.000 0.495 113 R N -0.079 120.563 120.500 0.237 0.000 2.570 113 R HA 0.330 4.670 4.340 0.000 0.000 0.277 113 R C 0.992 177.393 176.300 0.169 0.000 1.039 113 R CA 0.933 57.137 56.100 0.173 0.000 1.065 113 R CB -0.511 29.863 30.300 0.124 0.000 0.964 113 R HN 1.800 nan 8.270 nan 0.000 0.428 114 G N 1.111 109.961 108.800 0.083 0.000 2.175 114 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 114 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 114 G C -0.610 174.161 174.900 -0.215 0.000 0.982 114 G CA -0.159 44.907 45.100 -0.056 0.000 0.641 114 G HN 0.564 nan 8.290 nan 0.000 0.527 115 Y N 0.628 120.926 120.300 -0.004 0.000 2.499 115 Y HA 0.633 5.183 4.550 -0.000 0.000 0.347 115 Y C 0.601 176.492 175.900 -0.014 0.000 0.987 115 Y CA -0.119 57.967 58.100 -0.022 0.000 1.044 115 Y CB 2.317 40.746 38.460 -0.052 0.000 1.245 115 Y HN 0.263 nan 8.280 nan 0.000 0.461 116 T N 0.541 115.178 114.554 0.139 0.000 2.829 116 T HA 0.482 4.832 4.350 0.000 0.000 0.280 116 T C -0.910 173.834 174.700 0.073 0.000 0.999 116 T CA -0.862 61.288 62.100 0.082 0.000 0.983 116 T CB 1.498 70.391 68.868 0.042 0.000 0.968 116 T HN 0.449 nan 8.240 nan 0.000 0.446 117 L N 3.241 124.495 121.223 0.051 0.000 2.462 117 L HA 0.531 4.871 4.340 0.000 0.000 0.272 117 L C 0.755 177.641 176.870 0.026 0.000 1.166 117 L CA 0.242 55.101 54.840 0.031 0.000 0.880 117 L CB -0.468 41.609 42.059 0.030 0.000 1.142 117 L HN 1.018 nan 8.230 nan 0.000 0.473 118 A N 3.847 126.678 122.820 0.019 0.000 2.366 118 A HA 0.148 4.468 4.320 0.000 0.000 0.250 118 A C 1.035 178.626 177.584 0.011 0.000 1.099 118 A CA 0.051 52.096 52.037 0.014 0.000 0.794 118 A CB 0.025 19.030 19.000 0.010 0.000 1.056 118 A HN 0.861 nan 8.150 nan 0.000 0.499 119 D N 0.494 120.900 120.400 0.009 0.000 2.182 119 D HA -0.177 4.463 4.640 0.000 0.000 0.201 119 D C 1.333 177.637 176.300 0.007 0.000 0.986 119 D CA 1.843 55.847 54.000 0.008 0.000 0.847 119 D CB -0.312 40.492 40.800 0.006 0.000 0.942 119 D HN 0.749 nan 8.370 nan 0.000 0.467 120 N N 0.456 119.159 118.700 0.005 0.000 2.573 120 N HA -0.046 4.694 4.740 0.000 0.000 0.187 120 N C 1.420 176.933 175.510 0.005 0.000 1.107 120 N CA 1.120 54.172 53.050 0.004 0.000 0.918 120 N CB -0.613 37.874 38.487 0.001 0.000 0.966 120 N HN 0.165 nan 8.380 nan 0.000 0.448 121 G N -0.317 108.488 108.800 0.008 0.000 2.203 121 G HA2 -0.367 3.593 3.960 0.000 0.000 0.263 121 G HA3 -0.367 3.593 3.960 0.000 0.000 0.263 121 G C 0.698 175.603 174.900 0.008 0.000 1.012 121 G CA 1.073 46.180 45.100 0.012 0.000 0.749 121 G HN 0.568 nan 8.290 nan 0.000 0.512 122 K N -0.713 119.686 120.400 -0.001 0.000 2.410 122 K HA 0.551 4.871 4.320 0.000 0.000 0.204 122 K C 1.471 178.054 176.600 -0.029 0.000 1.268 122 K CA 0.366 56.646 56.287 -0.012 0.000 0.896 122 K CB 0.409 32.902 32.500 -0.011 0.000 1.401 122 K HN 0.522 nan 8.250 nan 0.000 0.479 123 A N 1.272 124.078 122.820 -0.022 0.000 2.351 123 A HA 0.333 4.654 4.320 0.000 0.000 0.257 123 A C -0.280 177.289 177.584 -0.025 0.000 1.087 123 A CA -0.209 51.811 52.037 -0.028 0.000 0.798 123 A CB 0.239 19.233 19.000 -0.011 0.000 1.033 123 A HN 0.416 nan 8.150 nan 0.000 0.488 124 c N 2.757 121.335 118.600 -0.036 0.000 2.298 124 c HA 0.533 5.103 4.570 0.000 0.000 0.323 124 c C -0.267 173.922 174.090 0.164 0.000 1.284 124 c CA -0.631 55.700 56.329 0.003 0.000 1.577 124 c CB -0.293 42.084 42.510 -0.222 0.000 2.249 124 c HN 0.576 nan 8.230 nan 0.000 0.497 125 I N 5.086 125.767 120.570 0.187 0.000 2.339 125 I HA 0.343 4.514 4.170 0.000 0.000 0.290 125 I C -2.270 173.893 176.117 0.076 0.000 0.994 125 I CA -3.240 58.139 61.300 0.132 0.000 1.191 125 I CB 0.874 38.902 38.000 0.047 0.000 1.343 125 I HN 0.268 nan 8.210 nan 0.000 0.458 126 P HA 0.076 nan 4.420 nan 0.000 0.267 126 P C 1.091 178.266 177.300 -0.209 0.000 1.205 126 P CA 0.082 62.952 63.100 -0.383 0.000 0.765 126 P CB 0.429 31.917 31.700 -0.353 0.000 0.828 127 T N 0.250 114.679 114.554 -0.209 0.000 3.085 127 T HA 0.280 4.630 4.350 0.000 0.000 0.263 127 T C 0.825 175.464 174.700 -0.102 0.000 1.127 127 T CA 0.674 62.706 62.100 -0.113 0.000 1.103 127 T CB -0.379 68.442 68.868 -0.078 0.000 0.921 127 T HN 0.529 nan 8.240 nan 0.000 0.510 128 G N 1.234 109.953 108.800 -0.135 0.000 2.554 128 G HA2 0.565 4.525 3.960 0.000 0.000 0.306 128 G HA3 0.565 4.525 3.960 0.000 0.000 0.306 128 G C -3.144 171.668 174.900 -0.147 0.000 1.320 128 G CA -1.049 43.987 45.100 -0.108 0.000 0.800 128 G HN 0.132 nan 8.290 nan 0.000 0.481 129 P HA 0.309 nan 4.420 nan 0.000 0.274 129 P C -0.862 176.323 177.300 -0.192 0.000 1.246 129 P CA 0.048 62.977 63.100 -0.285 0.000 0.795 129 P CB 0.176 31.687 31.700 -0.314 0.000 1.006 130 Y N -2.785 117.483 120.300 -0.053 0.000 3.168 130 Y HA -0.164 4.386 4.550 0.000 0.000 0.207 130 Y C -1.307 174.556 175.900 -0.062 0.000 1.280 130 Y CA -0.261 57.814 58.100 -0.042 0.000 1.235 130 Y CB -3.007 35.438 38.460 -0.024 0.000 1.370 130 Y HN 0.395 nan 8.280 nan 0.000 0.537 131 P HA 0.197 nan 4.420 nan 0.000 0.270 131 P C 0.548 177.869 177.300 0.035 0.000 1.223 131 P CA 0.004 63.008 63.100 -0.159 0.000 0.785 131 P CB 0.675 32.095 31.700 -0.467 0.000 0.923 132 C N -0.638 118.732 119.300 0.117 0.000 2.679 132 C HA 0.531 4.991 4.460 0.000 0.000 0.417 132 C C 1.631 176.753 174.990 0.220 0.000 1.302 132 C CA 0.444 59.571 59.018 0.182 0.000 1.973 132 C CB -1.018 26.835 27.740 0.188 0.000 2.715 132 C HN 1.022 nan 8.230 nan 0.000 0.628 133 G N 1.915 110.800 108.800 0.141 0.000 2.155 133 G HA2 -0.193 3.767 3.960 0.000 0.000 0.257 133 G HA3 -0.193 3.767 3.960 0.000 0.000 0.257 133 G C -0.112 174.848 174.900 0.100 0.000 0.983 133 G CA 0.493 45.657 45.100 0.106 0.000 0.676 133 G HN 0.879 nan 8.290 nan 0.000 0.528 134 K N 0.766 121.235 120.400 0.115 0.000 2.235 134 K HA 0.387 4.707 4.320 0.000 0.000 0.266 134 K C 0.743 177.391 176.600 0.081 0.000 0.980 134 K CA -0.467 55.875 56.287 0.092 0.000 0.849 134 K CB 1.296 33.849 32.500 0.088 0.000 1.098 134 K HN 0.514 nan 8.250 nan 0.000 0.445 135 Q N 0.523 120.359 119.800 0.061 0.000 2.392 135 Q HA 0.034 4.374 4.340 0.000 0.000 0.262 135 Q C 0.314 176.356 176.000 0.069 0.000 1.003 135 Q CA 0.399 56.237 55.803 0.058 0.000 0.888 135 Q CB 0.448 29.211 28.738 0.041 0.000 1.260 135 Q HN 0.552 nan 8.270 nan 0.000 0.435 136 T N -0.169 114.435 114.554 0.083 0.000 3.379 136 T HA 0.325 4.675 4.350 0.000 0.000 0.274 136 T C 0.681 175.425 174.700 0.074 0.000 1.555 136 T CA -0.295 61.872 62.100 0.112 0.000 1.297 136 T CB -0.402 68.575 68.868 0.182 0.000 1.132 136 T HN 0.463 nan 8.240 nan 0.000 0.722 137 L N -0.390 120.863 121.223 0.049 0.000 2.509 137 L HA 0.334 4.674 4.340 0.000 0.000 0.222 137 L C 1.019 177.906 176.870 0.028 0.000 1.123 137 L CA 0.234 55.094 54.840 0.034 0.000 0.856 137 L CB -0.192 41.882 42.059 0.025 0.000 0.985 137 L HN 0.357 nan 8.230 nan 0.000 0.456 138 E N 0.000 120.217 120.200 0.028 0.000 2.725 138 E HA 0.000 4.350 4.350 0.000 0.000 0.291 138 E CA 0.000 56.411 56.400 0.018 0.000 0.976 138 E CB 0.000 29.701 29.700 0.001 0.000 0.812 138 E HN 0.000 nan 8.360 nan 0.000 0.440