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 2zp8_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCERAGE IEGTPCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE LNK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 1.206 121.117 119.914 -0.006 0.000 2.453 2 V HA 0.121 4.240 4.120 -0.000 0.000 0.247 2 V C 0.975 177.064 176.094 -0.007 0.000 1.048 2 V CA 1.155 63.451 62.300 -0.007 0.000 1.049 2 V CB -0.429 31.388 31.823 -0.009 0.000 0.672 2 V HN 0.693 nan 8.190 nan 0.000 0.457 3 I N 0.430 120.996 120.570 -0.006 0.000 2.418 3 I HA 0.657 4.826 4.170 -0.000 0.000 0.287 3 I C -0.021 176.093 176.117 -0.005 0.000 1.008 3 I CA -0.359 60.937 61.300 -0.006 0.000 1.104 3 I CB 1.554 39.550 38.000 -0.006 0.000 1.264 3 I HN 0.139 nan 8.210 nan 0.000 0.438 4 A N 4.043 126.859 122.820 -0.006 0.000 2.269 4 A HA 0.571 4.891 4.320 -0.000 0.000 0.327 4 A C 1.046 178.626 177.584 -0.008 0.000 1.112 4 A CA -0.378 51.656 52.037 -0.006 0.000 0.865 4 A CB 0.736 19.732 19.000 -0.006 0.000 1.227 4 A HN 0.739 nan 8.150 nan 0.000 0.498 5 T N 0.374 114.923 114.554 -0.008 0.000 2.720 5 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 5 T C 0.937 175.628 174.700 -0.015 0.000 1.037 5 T CA 2.112 64.205 62.100 -0.011 0.000 1.144 5 T CB -0.406 68.456 68.868 -0.009 0.000 0.864 5 T HN 0.680 nan 8.240 nan 0.000 0.444 6 D N 1.290 121.682 120.400 -0.013 0.000 2.265 6 D HA -0.077 4.563 4.640 -0.000 0.000 0.208 6 D C 1.605 177.895 176.300 -0.017 0.000 0.977 6 D CA 0.788 54.779 54.000 -0.015 0.000 0.871 6 D CB -0.283 40.510 40.800 -0.012 0.000 0.925 6 D HN 0.378 nan 8.370 nan 0.000 0.485 7 D N -0.818 119.573 120.400 -0.015 0.000 2.349 7 D HA 0.074 4.714 4.640 -0.000 0.000 0.215 7 D C 1.822 178.110 176.300 -0.021 0.000 1.016 7 D CA 0.194 54.184 54.000 -0.015 0.000 0.870 7 D CB 0.598 41.391 40.800 -0.011 0.000 0.917 7 D HN 0.273 nan 8.370 nan 0.000 0.524 8 L N -0.186 121.022 121.223 -0.027 0.000 2.445 8 L HA 0.216 4.556 4.340 -0.000 0.000 0.207 8 L C 0.704 177.536 176.870 -0.062 0.000 1.053 8 L CA 0.386 55.203 54.840 -0.038 0.000 0.841 8 L CB 0.436 42.479 42.059 -0.026 0.000 1.074 8 L HN -0.243 nan 8.230 nan 0.000 0.479 9 E N -0.756 119.414 120.200 -0.051 0.000 2.320 9 E HA 0.631 4.980 4.350 -0.000 0.000 0.264 9 E C -1.412 175.162 176.600 -0.044 0.000 0.923 9 E CA -0.695 55.670 56.400 -0.058 0.000 0.796 9 E CB 3.301 32.972 29.700 -0.047 0.000 1.262 9 E HN -0.279 nan 8.360 nan 0.000 0.428 10 V N 1.166 121.053 119.914 -0.045 0.000 2.733 10 V HA 0.448 4.568 4.120 -0.000 0.000 0.306 10 V C -0.564 175.513 176.094 -0.028 0.000 1.084 10 V CA -0.942 61.339 62.300 -0.032 0.000 0.905 10 V CB 1.808 33.613 31.823 -0.029 0.000 1.010 10 V HN 0.864 nan 8.190 nan 0.000 0.424 11 A N 2.878 125.686 122.820 -0.021 0.000 2.546 11 A HA 0.202 4.521 4.320 -0.000 0.000 0.243 11 A C 0.570 178.145 177.584 -0.015 0.000 1.063 11 A CA 0.297 52.324 52.037 -0.017 0.000 0.757 11 A CB -0.092 18.900 19.000 -0.013 0.000 0.991 11 A HN 1.302 nan 8.150 nan 0.000 0.503 12 C N 6.692 125.984 119.300 -0.014 0.000 2.657 12 C HA 0.308 4.768 4.460 -0.000 0.000 0.404 12 C C -0.290 174.695 174.990 -0.008 0.000 1.369 12 C CA -1.050 57.961 59.018 -0.011 0.000 1.665 12 C CB -0.265 27.469 27.740 -0.010 0.000 2.453 12 C HN 0.757 nan 8.230 nan 0.000 0.599 13 P HA -0.128 nan 4.420 nan 0.000 0.220 13 P C 1.333 178.631 177.300 -0.003 0.000 1.148 13 P CA 1.453 64.550 63.100 -0.005 0.000 0.803 13 P CB 0.086 31.784 31.700 -0.004 0.000 0.782 14 K N 0.171 120.569 120.400 -0.003 0.000 2.031 14 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 14 K C 1.798 178.397 176.600 -0.002 0.000 1.049 14 K CA 1.806 58.093 56.287 -0.001 0.000 0.939 14 K CB -0.210 32.290 32.500 -0.000 0.000 0.717 14 K HN 0.243 nan 8.250 nan 0.000 0.438 15 C N 0.352 119.650 119.300 -0.002 0.000 2.780 15 C HA 0.377 4.837 4.460 -0.000 0.000 0.287 15 C C -0.116 174.872 174.990 -0.003 0.000 1.288 15 C CA -0.597 58.419 59.018 -0.002 0.000 1.713 15 C CB -0.960 26.779 27.740 -0.002 0.000 1.955 15 C HN 0.500 nan 8.230 nan 0.000 0.613 16 E N 0.765 120.963 120.200 -0.004 0.000 2.403 16 E HA -0.316 4.033 4.350 -0.000 0.000 0.241 16 E C 0.810 177.407 176.600 -0.005 0.000 1.201 16 E CA 0.760 57.157 56.400 -0.004 0.000 0.721 16 E CB -1.009 28.689 29.700 -0.003 0.000 1.245 16 E HN 0.828 nan 8.360 nan 0.000 0.392 17 R N -3.487 117.009 120.500 -0.006 0.000 3.584 17 R HA -0.322 4.018 4.340 -0.000 0.000 0.488 17 R C 1.421 177.718 176.300 -0.005 0.000 0.869 17 R CA 1.107 57.203 56.100 -0.007 0.000 1.325 17 R CB -1.680 28.616 30.300 -0.007 0.000 2.015 17 R HN 0.390 nan 8.270 nan 0.000 0.489 18 A N -0.386 122.432 122.820 -0.004 0.000 1.872 18 A HA 0.298 4.617 4.320 -0.000 0.000 0.214 18 A C 1.826 179.408 177.584 -0.003 0.000 1.187 18 A CA 2.234 54.269 52.037 -0.003 0.000 0.614 18 A CB -0.428 18.571 19.000 -0.002 0.000 0.826 18 A HN 1.173 nan 8.150 nan 0.000 0.442 19 G N -1.694 107.105 108.800 -0.002 0.000 2.195 19 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 19 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 19 G C -0.032 174.868 174.900 -0.000 0.000 0.984 19 G CA 0.443 45.542 45.100 -0.002 0.000 0.633 19 G HN 0.631 nan 8.290 nan 0.000 0.525 20 E N -0.288 119.911 120.200 -0.000 0.000 2.317 20 E HA 0.591 4.941 4.350 -0.000 0.000 0.270 20 E C -0.651 175.949 176.600 0.000 0.000 0.885 20 E CA -1.035 55.365 56.400 0.000 0.000 0.760 20 E CB 1.699 31.399 29.700 0.000 0.000 1.227 20 E HN 0.076 nan 8.360 nan 0.000 0.434 21 I N 2.909 123.479 120.570 0.001 0.000 2.412 21 I HA 0.142 4.312 4.170 -0.000 0.000 0.279 21 I C 0.106 176.223 176.117 0.001 0.000 1.063 21 I CA 0.149 61.449 61.300 0.000 0.000 1.193 21 I CB 0.025 38.026 38.000 0.001 0.000 1.370 21 I HN 0.837 nan 8.210 nan 0.000 0.479 22 E N 3.981 124.181 120.200 0.000 0.000 2.586 22 E HA -0.279 4.071 4.350 -0.000 0.000 0.259 22 E C 1.135 177.735 176.600 0.000 0.000 1.107 22 E CA 0.649 57.050 56.400 0.000 0.000 0.754 22 E CB -0.983 28.717 29.700 0.000 0.000 1.335 22 E HN 1.112 nan 8.360 nan 0.000 0.411 23 G N -1.105 107.695 108.800 0.000 0.000 2.799 23 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.200 23 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.200 23 G C 0.329 175.229 174.900 0.001 0.000 1.206 23 G CA -0.087 45.014 45.100 0.001 0.000 0.827 23 G HN 0.448 nan 8.290 nan 0.000 0.511 24 T N 3.091 117.645 114.554 0.001 0.000 2.907 24 T HA 0.561 4.910 4.350 -0.000 0.000 0.298 24 T C -2.395 172.306 174.700 0.002 0.000 1.017 24 T CA -0.985 61.116 62.100 0.001 0.000 1.118 24 T CB 1.857 70.726 68.868 0.002 0.000 0.948 24 T HN 0.391 nan 8.240 nan 0.000 0.531 25 P HA 0.090 nan 4.420 nan 0.000 0.267 25 P C 0.310 177.612 177.300 0.003 0.000 1.205 25 P CA -0.622 62.479 63.100 0.002 0.000 0.765 25 P CB 0.218 31.920 31.700 0.003 0.000 0.828 26 C N 6.535 125.836 119.300 0.002 0.000 2.642 26 C HA 0.091 4.551 4.460 -0.000 0.000 0.420 26 C C -0.775 174.218 174.990 0.004 0.000 1.349 26 C CA -1.150 57.869 59.018 0.002 0.000 1.821 26 C CB -0.819 26.922 27.740 0.001 0.000 2.637 26 C HN 0.513 nan 8.230 nan 0.000 0.605 27 P HA -0.011 nan 4.420 nan 0.000 0.213 27 P C 1.533 178.837 177.300 0.007 0.000 1.170 27 P CA 2.459 65.563 63.100 0.006 0.000 0.889 27 P CB -0.153 31.550 31.700 0.005 0.000 0.782 28 A N 0.276 123.099 122.820 0.006 0.000 1.869 28 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 28 A C 2.506 180.094 177.584 0.007 0.000 1.203 28 A CA 2.692 54.733 52.037 0.006 0.000 0.638 28 A CB -1.973 17.030 19.000 0.004 0.000 0.831 28 A HN 0.468 nan 8.150 nan 0.000 0.450 29 C N -2.833 116.469 119.300 0.003 0.000 2.514 29 C HA 0.439 4.899 4.460 -0.000 0.000 0.271 29 C C 1.176 176.169 174.990 0.006 0.000 1.399 29 C CA 0.150 59.169 59.018 0.001 0.000 1.765 29 C CB -1.133 26.605 27.740 -0.005 0.000 1.893 29 C HN 0.861 nan 8.230 nan 0.000 0.531 30 S N 0.446 116.151 115.700 0.008 0.000 3.791 30 S HA 0.067 4.537 4.470 -0.000 0.000 0.393 30 S C 1.153 175.758 174.600 0.008 0.000 0.936 30 S CA 1.162 59.368 58.200 0.011 0.000 1.234 30 S CB -1.983 61.227 63.200 0.017 0.000 0.891 30 S HN 2.359 nan 8.310 nan 0.000 0.519 31 G N 0.462 109.265 108.800 0.005 0.000 2.196 31 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.268 31 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.268 31 G C 0.837 175.738 174.900 0.002 0.000 0.975 31 G CA 0.965 46.066 45.100 0.003 0.000 0.648 31 G HN 0.548 nan 8.290 nan 0.000 0.538 32 K N -0.020 120.380 120.400 0.000 0.000 2.314 32 K HA 0.219 4.539 4.320 -0.000 0.000 0.198 32 K C 2.314 178.910 176.600 -0.008 0.000 1.045 32 K CA 1.451 57.735 56.287 -0.004 0.000 0.988 32 K CB -0.398 32.099 32.500 -0.006 0.000 0.783 32 K HN 1.284 nan 8.250 nan 0.000 0.484 33 G N 1.032 109.827 108.800 -0.008 0.000 2.328 33 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.256 33 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.256 33 G C 0.285 175.177 174.900 -0.014 0.000 1.014 33 G CA 0.827 45.921 45.100 -0.009 0.000 0.620 33 G HN 0.266 nan 8.290 nan 0.000 0.530 34 V N -1.619 118.283 119.914 -0.020 0.000 2.823 34 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 34 V C 0.020 176.088 176.094 -0.043 0.000 1.072 34 V CA -1.697 60.585 62.300 -0.031 0.000 0.937 34 V CB 2.090 33.892 31.823 -0.036 0.000 1.013 34 V HN 0.339 nan 8.190 nan 0.000 0.430 35 I N 3.579 124.119 120.570 -0.051 0.000 2.377 35 I HA 0.460 4.630 4.170 -0.000 0.000 0.293 35 I C -0.118 175.930 176.117 -0.116 0.000 0.987 35 I CA -0.443 60.814 61.300 -0.072 0.000 1.185 35 I CB 1.658 39.630 38.000 -0.046 0.000 1.341 35 I HN 0.467 nan 8.210 nan 0.000 0.455 36 L N 4.993 126.090 121.223 -0.209 0.000 2.371 36 L HA 0.362 4.701 4.340 -0.000 0.000 0.272 36 L C 0.790 177.504 176.870 -0.260 0.000 1.124 36 L CA -0.498 54.167 54.840 -0.292 0.000 0.816 36 L CB 1.108 42.830 42.059 -0.561 0.000 1.129 36 L HN 0.690 nan 8.230 nan 0.000 0.448 37 T N -0.860 113.592 114.554 -0.169 0.000 2.816 37 T HA 0.322 4.672 4.350 -0.000 0.000 0.282 37 T C 1.188 175.845 174.700 -0.071 0.000 0.993 37 T CA -0.150 61.895 62.100 -0.092 0.000 0.994 37 T CB 1.494 70.333 68.868 -0.049 0.000 1.025 37 T HN 0.643 nan 8.240 nan 0.000 0.529 38 A N 0.344 123.172 122.820 0.014 0.000 1.908 38 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 38 A C 2.403 180.034 177.584 0.079 0.000 1.181 38 A CA 2.111 54.202 52.037 0.090 0.000 0.627 38 A CB -1.316 17.732 19.000 0.079 0.000 0.818 38 A HN 0.928 nan 8.150 nan 0.000 0.445 39 Q N -0.139 119.681 119.800 0.032 0.000 2.096 39 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 39 Q C 1.924 177.942 176.000 0.030 0.000 0.982 39 Q CA 2.230 58.049 55.803 0.026 0.000 0.850 39 Q CB -0.928 27.814 28.738 0.006 0.000 0.901 39 Q HN 0.517 nan 8.270 nan 0.000 0.422 40 G N -0.887 107.908 108.800 -0.007 0.000 2.459 40 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 40 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 40 G C 1.140 176.061 174.900 0.035 0.000 1.183 40 G CA 0.961 46.042 45.100 -0.030 0.000 0.776 40 G HN 0.503 nan 8.290 nan 0.000 0.552 41 Y N 0.989 121.306 120.300 0.028 0.000 2.128 41 Y HA -0.200 4.350 4.550 0.000 0.000 0.284 41 Y C 3.483 179.414 175.900 0.052 0.000 1.154 41 Y CA 1.326 59.447 58.100 0.034 0.000 1.149 41 Y CB -0.408 38.068 38.460 0.027 0.000 0.976 41 Y HN 0.162 nan 8.280 nan 0.000 0.505 42 T N 0.921 115.611 114.554 0.227 0.000 2.620 42 T HA -0.282 4.068 4.350 -0.000 0.000 0.267 42 T C 1.814 176.617 174.700 0.171 0.000 1.044 42 T CA 1.915 64.107 62.100 0.153 0.000 1.161 42 T CB -0.627 68.294 68.868 0.088 0.000 0.862 42 T HN 0.254 nan 8.240 nan 0.000 0.438 43 L N -0.334 120.977 121.223 0.147 0.000 2.049 43 L HA 0.065 4.404 4.340 -0.000 0.000 0.203 43 L C 2.508 179.515 176.870 0.228 0.000 1.074 43 L CA 0.677 55.623 54.840 0.177 0.000 0.749 43 L CB -0.595 41.528 42.059 0.106 0.000 0.907 43 L HN 0.173 nan 8.230 nan 0.000 0.439 44 L N 0.160 121.487 121.223 0.174 0.000 2.013 44 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 44 L C 2.365 179.323 176.870 0.146 0.000 1.073 44 L CA 1.941 56.873 54.840 0.152 0.000 0.753 44 L CB -0.575 41.574 42.059 0.149 0.000 0.890 44 L HN 0.308 nan 8.230 nan 0.000 0.432 45 D N -1.231 119.271 120.400 0.169 0.000 2.097 45 D HA -0.279 4.361 4.640 -0.000 0.000 0.195 45 D C 2.144 178.498 176.300 0.090 0.000 0.989 45 D CA 1.522 55.580 54.000 0.097 0.000 0.827 45 D CB -0.122 40.725 40.800 0.078 0.000 0.966 45 D HN 0.380 nan 8.370 nan 0.000 0.456 46 F N 1.771 121.756 119.950 0.058 0.000 2.043 46 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 46 F C 2.252 178.127 175.800 0.125 0.000 1.121 46 F CA 1.413 59.483 58.000 0.117 0.000 1.199 46 F CB -0.439 38.644 39.000 0.138 0.000 0.968 46 F HN -0.082 nan 8.300 nan 0.000 0.478 47 I N 0.548 121.158 120.570 0.067 0.000 2.099 47 I HA -0.334 3.836 4.170 -0.000 0.000 0.239 47 I C 2.495 178.532 176.117 -0.134 0.000 1.066 47 I CA 1.742 63.009 61.300 -0.054 0.000 1.324 47 I CB -1.763 36.293 38.000 0.094 0.000 1.037 47 I HN 0.338 nan 8.210 nan 0.000 0.401 48 Q N 0.678 120.433 119.800 -0.075 0.000 2.197 48 Q HA -0.251 4.088 4.340 -0.000 0.000 0.207 48 Q C 2.277 178.171 176.000 -0.176 0.000 0.984 48 Q CA 1.943 57.694 55.803 -0.088 0.000 0.869 48 Q CB 0.005 28.718 28.738 -0.041 0.000 0.906 48 Q HN 0.355 nan 8.270 nan 0.000 0.426 49 K N -1.034 119.183 120.400 -0.305 0.000 2.001 49 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 49 K C 1.640 177.907 176.600 -0.554 0.000 1.048 49 K CA 1.490 57.473 56.287 -0.506 0.000 0.932 49 K CB 0.067 32.089 32.500 -0.796 0.000 0.715 49 K HN 0.410 nan 8.250 nan 0.000 0.437 50 H N -0.763 118.125 119.070 -0.304 0.000 2.575 50 H HA 0.052 4.608 4.556 -0.000 0.000 0.267 50 H C 0.009 175.224 175.328 -0.188 0.000 0.966 50 H CA -0.230 55.650 56.048 -0.280 0.000 1.165 50 H CB 0.128 29.620 29.762 -0.451 0.000 1.433 50 H HN 0.067 nan 8.280 nan 0.000 0.544 51 L N 2.805 123.974 121.223 -0.089 0.000 2.455 51 L HA 0.033 4.372 4.340 -0.000 0.000 0.272 51 L C 0.263 177.112 176.870 -0.036 0.000 1.174 51 L CA 0.084 54.895 54.840 -0.048 0.000 0.869 51 L CB 0.079 42.113 42.059 -0.043 0.000 1.130 51 L HN 0.233 nan 8.230 nan 0.000 0.474 52 N N 1.897 120.586 118.700 -0.018 0.000 2.758 52 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 52 N C -0.250 175.251 175.510 -0.014 0.000 1.076 52 N CA 1.000 54.041 53.050 -0.014 0.000 0.696 52 N CB -1.081 37.397 38.487 -0.015 0.000 0.979 52 N HN 0.653 nan 8.380 nan 0.000 0.550 53 K N 0.000 120.394 120.400 -0.010 0.000 0.000 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 53 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 53 K CB 0.000 32.504 32.500 0.006 0.000 0.000 53 K HN 0.000 nan 8.250 nan 0.000 0.000