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 2z7f_1_I DATA FIRST_RESID 58 DATA SEQUENCE RRKPGKcPVT YGQcLMLNPP NFcEMDGQcK RDLKccMGMc GKScVSPVKA 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 58 R HA 0.000 nan 4.340 nan 0.000 0.208 58 R C 0.000 176.304 176.300 0.007 0.000 0.893 58 R CA 0.000 56.104 56.100 0.006 0.000 0.921 58 R CB 0.000 30.303 30.300 0.005 0.000 0.687 59 R N 1.903 122.407 120.500 0.006 0.000 2.570 59 R HA 0.103 4.443 4.340 -0.000 0.000 0.277 59 R C -0.708 175.596 176.300 0.007 0.000 1.039 59 R CA 0.548 56.653 56.100 0.007 0.000 1.065 59 R CB 0.612 30.915 30.300 0.006 0.000 0.964 59 R HN 0.362 nan 8.270 nan 0.000 0.428 60 K N 4.535 124.939 120.400 0.007 0.000 2.139 60 K HA 0.424 4.744 4.320 -0.000 0.000 0.243 60 K C -2.305 174.298 176.600 0.006 0.000 0.983 60 K CA -2.021 54.270 56.287 0.006 0.000 0.890 60 K CB 1.152 33.656 32.500 0.007 0.000 1.090 60 K HN 0.483 nan 8.250 nan 0.000 0.445 61 P HA 0.114 nan 4.420 nan 0.000 0.270 61 P C -0.120 177.184 177.300 0.005 0.000 1.223 61 P CA 0.225 63.328 63.100 0.005 0.000 0.785 61 P CB 0.476 32.178 31.700 0.004 0.000 0.923 62 G N 0.149 108.952 108.800 0.005 0.000 2.710 62 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.668 62 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.668 62 G C -1.375 173.529 174.900 0.007 0.000 1.320 62 G CA -0.764 44.340 45.100 0.006 0.000 0.860 62 G HN 0.556 nan 8.290 nan 0.000 0.538 63 K N -1.217 119.188 120.400 0.008 0.000 2.340 63 K HA 0.659 4.979 4.320 -0.000 0.000 0.244 63 K C 0.057 176.664 176.600 0.011 0.000 0.973 63 K CA -0.517 55.775 56.287 0.009 0.000 0.828 63 K CB 1.859 34.364 32.500 0.009 0.000 1.226 63 K HN 0.758 nan 8.250 nan 0.000 0.437 64 c N 2.637 121.244 118.600 0.012 0.000 2.601 64 c HA 0.281 4.851 4.570 -0.000 0.000 0.409 64 c C -1.824 172.275 174.090 0.016 0.000 1.293 64 c CA -0.927 55.410 56.329 0.015 0.000 2.101 64 c CB -0.177 42.343 42.510 0.016 0.000 2.639 64 c HN 0.501 nan 8.230 nan 0.000 0.592 65 P HA 0.170 nan 4.420 nan 0.000 0.269 65 P C -0.304 177.011 177.300 0.024 0.000 1.209 65 P CA -0.062 63.049 63.100 0.019 0.000 0.776 65 P CB 0.136 31.847 31.700 0.018 0.000 0.876 66 V N 0.230 120.160 119.914 0.027 0.000 2.963 66 V HA 0.507 4.626 4.120 -0.000 0.000 0.306 66 V C 0.228 176.351 176.094 0.049 0.000 1.077 66 V CA -0.023 62.298 62.300 0.035 0.000 1.124 66 V CB 0.287 32.132 31.823 0.037 0.000 0.987 66 V HN 0.758 nan 8.190 nan 0.000 0.487 67 T N 0.917 115.506 114.554 0.059 0.000 2.916 67 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 67 T C 0.130 174.905 174.700 0.125 0.000 1.055 67 T CA -0.143 62.007 62.100 0.084 0.000 1.009 67 T CB 1.603 70.506 68.868 0.060 0.000 1.118 67 T HN 0.767 nan 8.240 nan 0.000 0.497 68 Y N 1.493 121.796 120.300 0.006 0.000 2.365 68 Y HA 0.465 5.015 4.550 -0.000 0.000 0.293 68 Y C 0.923 176.826 175.900 0.005 0.000 1.119 68 Y CA 0.842 58.945 58.100 0.005 0.000 1.203 68 Y CB -0.045 38.418 38.460 0.005 0.000 1.026 68 Y HN 1.141 nan 8.280 nan 0.000 0.549 69 G N -0.318 108.433 108.800 -0.082 0.000 2.488 69 G HA2 0.424 4.384 3.960 -0.000 0.000 0.301 69 G HA3 0.424 4.384 3.960 -0.000 0.000 0.301 69 G C -2.133 172.733 174.900 -0.056 0.000 1.339 69 G CA -0.991 44.006 45.100 -0.171 0.000 0.803 69 G HN -0.032 nan 8.290 nan 0.000 0.482 70 Q N -0.163 119.602 119.800 -0.059 0.000 2.310 70 Q HA 0.494 4.834 4.340 -0.000 0.000 0.270 70 Q C 0.345 176.335 176.000 -0.017 0.000 1.025 70 Q CA -0.545 55.243 55.803 -0.024 0.000 0.772 70 Q CB 1.642 30.364 28.738 -0.027 0.000 1.253 70 Q HN 1.033 nan 8.270 nan 0.000 0.450 71 c N 1.120 119.721 118.600 0.001 0.000 2.679 71 c HA 0.246 4.816 4.570 -0.000 0.000 0.417 71 c C 0.901 174.990 174.090 -0.001 0.000 1.302 71 c CA -0.603 55.729 56.329 0.005 0.000 1.973 71 c CB -0.530 41.989 42.510 0.016 0.000 2.715 71 c HN 0.934 nan 8.230 nan 0.000 0.628 72 L N 2.365 123.587 121.223 -0.001 0.000 2.862 72 L HA 0.214 4.554 4.340 -0.000 0.000 0.240 72 L C 0.756 177.624 176.870 -0.003 0.000 1.283 72 L CA 0.302 55.139 54.840 -0.005 0.000 1.117 72 L CB -0.861 41.195 42.059 -0.005 0.000 1.444 72 L HN 0.723 nan 8.230 nan 0.000 0.456 73 M N -0.766 118.833 119.600 -0.001 0.000 2.367 73 M HA 0.198 4.678 4.480 -0.000 0.000 0.339 73 M C 1.013 177.309 176.300 -0.005 0.000 1.177 73 M CA -0.445 54.854 55.300 -0.002 0.000 1.068 73 M CB 2.068 34.668 32.600 0.000 0.000 1.602 73 M HN 0.135 nan 8.290 nan 0.000 0.457 74 L N 1.498 122.716 121.223 -0.007 0.000 2.056 74 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 74 L C 0.197 177.061 176.870 -0.011 0.000 1.078 74 L CA 1.435 56.269 54.840 -0.009 0.000 0.749 74 L CB -0.312 41.742 42.059 -0.010 0.000 0.901 74 L HN 0.740 nan 8.230 nan 0.000 0.433 75 N N -0.934 117.758 118.700 -0.014 0.000 2.727 75 N HA 0.243 4.983 4.740 -0.000 0.000 0.252 75 N C -2.619 172.877 175.510 -0.022 0.000 1.283 75 N CA -0.974 52.064 53.050 -0.019 0.000 0.782 75 N CB 1.002 39.474 38.487 -0.024 0.000 1.199 75 N HN -0.088 nan 8.380 nan 0.000 0.520 76 P HA 0.133 nan 4.420 nan 0.000 0.263 76 P C -2.424 174.857 177.300 -0.033 0.000 1.195 76 P CA -0.700 62.394 63.100 -0.010 0.000 0.762 76 P CB 0.066 31.769 31.700 0.006 0.000 0.799 77 P HA 0.086 nan 4.420 nan 0.000 0.268 77 P C -0.427 176.777 177.300 -0.160 0.000 1.204 77 P CA 0.363 63.377 63.100 -0.142 0.000 0.768 77 P CB 0.436 32.023 31.700 -0.190 0.000 0.842 78 N N 1.615 120.184 118.700 -0.218 0.000 2.417 78 N HA 0.307 5.047 4.740 -0.000 0.000 0.300 78 N C -0.020 175.302 175.510 -0.314 0.000 1.102 78 N CA -0.406 52.559 53.050 -0.140 0.000 0.886 78 N CB 0.776 39.224 38.487 -0.065 0.000 1.203 78 N HN 0.295 nan 8.380 nan 0.000 0.496 79 F N -0.301 119.651 119.950 0.003 0.000 2.678 79 F HA 0.243 4.770 4.527 -0.000 0.000 0.305 79 F C 0.709 176.510 175.800 0.002 0.000 1.090 79 F CA -0.332 57.670 58.000 0.003 0.000 1.272 79 F CB 0.387 39.388 39.000 0.003 0.000 1.060 79 F HN 0.445 nan 8.300 nan 0.000 0.576 80 c N -2.475 116.197 118.600 0.120 0.000 3.288 80 c HA 0.577 5.147 4.570 -0.000 0.000 0.318 80 c C 0.454 174.565 174.090 0.035 0.000 1.356 80 c CA -0.669 55.702 56.329 0.071 0.000 1.359 80 c CB 1.821 44.377 42.510 0.077 0.000 1.688 80 c HN 0.183 nan 8.230 nan 0.000 0.467 81 E N 0.448 120.662 120.200 0.022 0.000 2.508 81 E HA 0.193 4.542 4.350 -0.000 0.000 0.217 81 E C 0.047 176.655 176.600 0.013 0.000 0.896 81 E CA 0.769 57.176 56.400 0.011 0.000 1.118 81 E CB 0.979 30.680 29.700 0.001 0.000 1.133 81 E HN 0.899 nan 8.360 nan 0.000 0.526 82 M N -1.685 117.926 119.600 0.017 0.000 2.578 82 M HA 0.482 4.962 4.480 -0.000 0.000 0.276 82 M C -0.523 175.788 176.300 0.018 0.000 1.245 82 M CA -0.714 54.595 55.300 0.015 0.000 0.871 82 M CB 1.665 34.271 32.600 0.011 0.000 1.722 82 M HN -0.431 nan 8.290 nan 0.000 0.473 83 D N 1.550 121.959 120.400 0.015 0.000 2.158 83 D HA -0.074 4.566 4.640 -0.000 0.000 0.197 83 D C 1.927 178.236 176.300 0.015 0.000 0.995 83 D CA 2.301 56.310 54.000 0.015 0.000 0.846 83 D CB -0.374 40.433 40.800 0.012 0.000 0.941 83 D HN 0.983 nan 8.370 nan 0.000 0.456 84 G N 0.265 109.072 108.800 0.013 0.000 2.498 84 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 84 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 84 G C 1.388 176.297 174.900 0.014 0.000 1.119 84 G CA 0.281 45.389 45.100 0.012 0.000 0.766 84 G HN 0.315 nan 8.290 nan 0.000 0.552 85 Q N -0.884 118.927 119.800 0.018 0.000 2.451 85 Q HA 0.116 4.456 4.340 -0.000 0.000 0.206 85 Q C 0.413 176.428 176.000 0.026 0.000 0.947 85 Q CA -0.172 55.645 55.803 0.023 0.000 0.937 85 Q CB 0.334 29.089 28.738 0.029 0.000 1.025 85 Q HN 0.425 nan 8.270 nan 0.000 0.511 86 c N 1.553 120.166 118.600 0.022 0.000 2.366 86 c HA 0.376 4.946 4.570 -0.000 0.000 0.345 86 c C 0.506 174.604 174.090 0.013 0.000 1.209 86 c CA -1.273 55.068 56.329 0.019 0.000 2.050 86 c CB 0.933 43.455 42.510 0.019 0.000 2.359 86 c HN 0.231 nan 8.230 nan 0.000 0.527 87 K N 1.570 121.975 120.400 0.010 0.000 2.219 87 K HA 0.253 4.573 4.320 -0.000 0.000 0.258 87 K C 0.849 177.452 176.600 0.005 0.000 1.008 87 K CA 0.139 56.430 56.287 0.006 0.000 0.928 87 K CB 0.364 32.866 32.500 0.003 0.000 0.983 87 K HN 0.750 nan 8.250 nan 0.000 0.484 88 R N 0.272 120.775 120.500 0.004 0.000 3.707 88 R HA -0.276 4.063 4.340 -0.000 0.000 0.504 88 R C 0.899 177.202 176.300 0.004 0.000 0.241 88 R CA 2.226 58.328 56.100 0.003 0.000 1.576 88 R CB -1.177 29.124 30.300 0.002 0.000 0.924 88 R HN 0.919 nan 8.270 nan 0.000 0.597 89 D N 1.299 121.701 120.400 0.004 0.000 2.328 89 D HA 0.101 4.741 4.640 -0.000 0.000 0.221 89 D C 0.132 176.436 176.300 0.005 0.000 1.072 89 D CA 0.144 54.147 54.000 0.004 0.000 0.850 89 D CB -0.055 40.747 40.800 0.003 0.000 0.922 89 D HN 0.096 nan 8.370 nan 0.000 0.516 90 L N 0.795 122.021 121.223 0.006 0.000 2.461 90 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 90 L C 0.824 177.700 176.870 0.011 0.000 1.197 90 L CA 0.481 55.325 54.840 0.007 0.000 0.836 90 L CB 0.514 42.577 42.059 0.007 0.000 1.105 90 L HN -0.196 nan 8.230 nan 0.000 0.477 91 K N 0.822 121.229 120.400 0.012 0.000 2.267 91 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 91 K C -1.172 175.440 176.600 0.020 0.000 0.954 91 K CA -0.748 55.548 56.287 0.015 0.000 0.824 91 K CB 1.791 34.299 32.500 0.013 0.000 1.167 91 K HN 0.545 nan 8.250 nan 0.000 0.431 92 c N 3.001 121.615 118.600 0.023 0.000 2.322 92 c HA 0.415 4.985 4.570 -0.000 0.000 0.343 92 c C -0.253 173.854 174.090 0.028 0.000 1.190 92 c CA -0.323 56.025 56.329 0.031 0.000 1.704 92 c CB -1.706 40.824 42.510 0.032 0.000 2.293 92 c HN 0.669 nan 8.230 nan 0.000 0.523 93 c N 6.901 125.521 118.600 0.032 0.000 2.563 93 c HA 0.517 5.087 4.570 -0.000 0.000 0.314 93 c C 0.055 174.165 174.090 0.035 0.000 1.199 93 c CA -0.683 55.663 56.329 0.029 0.000 1.564 93 c CB 1.298 43.824 42.510 0.025 0.000 2.173 93 c HN 0.926 nan 8.230 nan 0.000 0.485 94 M N 3.042 122.660 119.600 0.030 0.000 2.184 94 M HA 0.473 4.953 4.480 -0.000 0.000 0.351 94 M C 0.595 176.916 176.300 0.034 0.000 1.395 94 M CA 0.397 55.716 55.300 0.031 0.000 1.117 94 M CB 0.028 32.642 32.600 0.022 0.000 1.708 94 M HN 0.885 nan 8.290 nan 0.000 0.468 95 G N 4.267 113.092 108.800 0.042 0.000 2.509 95 G HA2 0.299 4.259 3.960 -0.000 0.000 0.269 95 G HA3 0.299 4.259 3.960 -0.000 0.000 0.269 95 G C 0.589 175.515 174.900 0.042 0.000 1.416 95 G CA -0.615 44.511 45.100 0.043 0.000 1.052 95 G HN 0.818 nan 8.290 nan 0.000 0.542 96 M N -1.353 118.276 119.600 0.048 0.000 2.279 96 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 96 M C 0.666 176.988 176.300 0.037 0.000 1.062 96 M CA 0.972 56.299 55.300 0.046 0.000 1.099 96 M CB -0.025 32.613 32.600 0.063 0.000 1.394 96 M HN 0.240 nan 8.290 nan 0.000 0.426 97 c N 1.679 120.305 118.600 0.044 0.000 3.362 97 c HA 0.614 5.184 4.570 -0.000 0.000 0.276 97 c C 0.253 174.377 174.090 0.057 0.000 1.102 97 c CA 0.050 56.405 56.329 0.043 0.000 1.361 97 c CB -0.682 41.855 42.510 0.045 0.000 1.822 97 c HN 0.825 nan 8.230 nan 0.000 0.538 98 G N 4.034 112.862 108.800 0.047 0.000 2.662 98 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.686 98 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.686 98 G C -1.098 173.846 174.900 0.074 0.000 1.271 98 G CA -0.929 44.203 45.100 0.054 0.000 0.816 98 G HN 0.739 nan 8.290 nan 0.000 0.608 99 K N 0.421 120.865 120.400 0.073 0.000 2.174 99 K HA 0.684 5.004 4.320 -0.000 0.000 0.275 99 K C 0.001 176.686 176.600 0.141 0.000 1.015 99 K CA -0.244 56.092 56.287 0.082 0.000 0.933 99 K CB 1.369 33.903 32.500 0.055 0.000 1.025 99 K HN 0.547 nan 8.250 nan 0.000 0.463 100 S N 0.674 116.438 115.700 0.106 0.000 2.607 100 S HA 0.264 4.734 4.470 -0.000 0.000 0.273 100 S C -0.885 173.749 174.600 0.058 0.000 1.148 100 S CA -0.840 57.420 58.200 0.101 0.000 0.833 100 S CB 1.326 64.564 63.200 0.062 0.000 1.130 100 S HN 0.624 nan 8.310 nan 0.000 0.470 101 c N 3.171 121.797 118.600 0.043 0.000 2.566 101 c HA 0.610 5.180 4.570 -0.000 0.000 0.393 101 c C 0.582 174.678 174.090 0.011 0.000 1.309 101 c CA -0.562 55.782 56.329 0.025 0.000 1.801 101 c CB -1.589 40.933 42.510 0.020 0.000 2.493 101 c HN 0.632 nan 8.230 nan 0.000 0.575 102 V N 1.761 121.683 119.914 0.013 0.000 2.962 102 V HA 0.675 4.795 4.120 -0.000 0.000 0.313 102 V C -0.039 176.059 176.094 0.007 0.000 1.099 102 V CA -0.459 61.845 62.300 0.007 0.000 0.971 102 V CB 1.626 33.455 31.823 0.011 0.000 1.028 102 V HN 0.693 nan 8.190 nan 0.000 0.430 103 S N 4.341 120.043 115.700 0.003 0.000 2.549 103 S HA 0.327 4.797 4.470 -0.000 0.000 0.286 103 S C -2.064 172.539 174.600 0.005 0.000 1.314 103 S CA -0.091 58.111 58.200 0.003 0.000 1.062 103 S CB 0.183 63.383 63.200 0.001 0.000 0.865 103 S HN 0.909 nan 8.310 nan 0.000 0.498 104 P HA 0.283 nan 4.420 nan 0.000 0.276 104 P C -0.330 176.974 177.300 0.006 0.000 1.244 104 P CA -0.511 62.593 63.100 0.007 0.000 0.801 104 P CB 0.580 32.284 31.700 0.006 0.000 1.006 105 V N -1.052 118.866 119.914 0.007 0.000 3.193 105 V HA 0.550 4.670 4.120 -0.000 0.000 0.320 105 V C 0.168 176.266 176.094 0.006 0.000 1.112 105 V CA -1.225 61.079 62.300 0.006 0.000 1.026 105 V CB 0.728 32.556 31.823 0.008 0.000 1.128 105 V HN 0.292 nan 8.190 nan 0.000 0.452 106 K N 1.442 121.845 120.400 0.005 0.000 2.326 106 K HA 0.601 4.921 4.320 -0.000 0.000 0.275 106 K C 0.445 177.048 176.600 0.006 0.000 1.018 106 K CA 0.369 56.659 56.287 0.005 0.000 0.962 106 K CB 1.061 33.563 32.500 0.004 0.000 0.953 106 K HN 1.036 nan 8.250 nan 0.000 0.475 107 A N 0.000 122.823 122.820 0.005 0.000 0.000 107 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 107 A CA 0.000 52.040 52.037 0.005 0.000 0.000 107 A CB 0.000 19.003 19.000 0.005 0.000 0.000 107 A HN 0.000 nan 8.150 nan 0.000 0.000