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 2zp9_1_M DATA FIRST_RESID 1 DATA SEQUENCE MVIATDDLEV ACPKCEXXXX XXXXXCPACS GKGVILTAQG YTLLDFIQKH DATA SEQUENCE L 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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 0.107 120.011 119.914 -0.016 0.000 2.871 2 V HA 0.314 4.434 4.120 0.000 0.000 0.256 2 V C 1.132 177.215 176.094 -0.018 0.000 1.082 2 V CA 0.742 63.032 62.300 -0.017 0.000 1.105 2 V CB -0.166 31.646 31.823 -0.019 0.000 0.713 2 V HN 0.469 nan 8.190 nan 0.000 0.473 3 I N 1.141 121.699 120.570 -0.020 0.000 2.378 3 I HA 0.791 4.961 4.170 0.000 0.000 0.291 3 I C 0.009 176.115 176.117 -0.017 0.000 0.992 3 I CA -0.549 60.739 61.300 -0.020 0.000 1.154 3 I CB 1.309 39.293 38.000 -0.027 0.000 1.315 3 I HN 0.230 nan 8.210 nan 0.000 0.448 4 A N 4.665 127.476 122.820 -0.015 0.000 2.344 4 A HA 0.496 4.816 4.320 0.000 0.000 0.307 4 A C 0.840 178.415 177.584 -0.015 0.000 1.151 4 A CA -0.390 51.639 52.037 -0.014 0.000 0.842 4 A CB 1.297 20.291 19.000 -0.011 0.000 1.350 4 A HN 0.756 nan 8.150 nan 0.000 0.459 5 T N 0.580 115.126 114.554 -0.014 0.000 2.720 5 T HA -0.136 4.214 4.350 0.000 0.000 0.268 5 T C 1.140 175.831 174.700 -0.015 0.000 1.037 5 T CA 2.219 64.310 62.100 -0.016 0.000 1.144 5 T CB -0.424 68.435 68.868 -0.014 0.000 0.864 5 T HN 0.675 nan 8.240 nan 0.000 0.444 6 D N 1.502 121.895 120.400 -0.011 0.000 2.190 6 D HA -0.100 4.540 4.640 0.000 0.000 0.200 6 D C 1.542 177.837 176.300 -0.008 0.000 0.992 6 D CA 1.015 55.010 54.000 -0.009 0.000 0.854 6 D CB -0.426 40.371 40.800 -0.006 0.000 0.936 6 D HN 0.432 nan 8.370 nan 0.000 0.462 7 D N -0.571 119.823 120.400 -0.010 0.000 2.363 7 D HA 0.015 4.655 4.640 0.000 0.000 0.226 7 D C 1.837 178.130 176.300 -0.012 0.000 1.020 7 D CA 0.232 54.227 54.000 -0.008 0.000 0.892 7 D CB 0.127 40.920 40.800 -0.011 0.000 0.900 7 D HN 0.299 nan 8.370 nan 0.000 0.531 8 L N -0.659 120.552 121.223 -0.020 0.000 2.624 8 L HA 0.271 4.611 4.340 0.000 0.000 0.222 8 L C 0.318 177.161 176.870 -0.044 0.000 1.046 8 L CA 0.281 55.100 54.840 -0.034 0.000 0.872 8 L CB 0.494 42.529 42.059 -0.039 0.000 1.190 8 L HN -0.182 nan 8.230 nan 0.000 0.487 9 E N -1.061 119.121 120.200 -0.031 0.000 2.433 9 E HA 0.659 5.009 4.350 0.000 0.000 0.273 9 E C -1.388 175.204 176.600 -0.014 0.000 0.950 9 E CA -0.620 55.763 56.400 -0.030 0.000 0.796 9 E CB 3.340 33.020 29.700 -0.033 0.000 1.330 9 E HN -0.303 nan 8.360 nan 0.000 0.455 10 V N 0.799 120.706 119.914 -0.011 0.000 2.789 10 V HA 0.491 4.611 4.120 0.000 0.000 0.300 10 V C -0.955 175.138 176.094 -0.002 0.000 1.184 10 V CA -1.078 61.220 62.300 -0.003 0.000 0.930 10 V CB 1.858 33.684 31.823 0.005 0.000 1.041 10 V HN 0.866 nan 8.190 nan 0.000 0.430 11 A N 2.906 125.725 122.820 -0.002 0.000 2.537 11 A HA 0.203 4.523 4.320 0.000 0.000 0.260 11 A C 0.737 178.323 177.584 0.003 0.000 1.082 11 A CA 0.384 52.421 52.037 -0.001 0.000 0.765 11 A CB -0.337 18.662 19.000 -0.001 0.000 1.019 11 A HN 1.492 nan 8.150 nan 0.000 0.507 12 C N 7.077 126.380 119.300 0.004 0.000 2.067 12 C HA 0.048 4.508 4.460 0.000 0.000 0.408 12 C C -0.113 174.881 174.990 0.007 0.000 1.539 12 C CA -0.513 58.509 59.018 0.007 0.000 1.434 12 C CB -0.570 27.174 27.740 0.008 0.000 2.621 12 C HN 0.774 nan 8.230 nan 0.000 0.610 13 P HA -0.133 nan 4.420 nan 0.000 0.223 13 P C 1.247 178.550 177.300 0.006 0.000 1.144 13 P CA 1.368 64.472 63.100 0.007 0.000 0.783 13 P CB 0.061 31.766 31.700 0.008 0.000 0.771 14 K N 0.352 120.756 120.400 0.007 0.000 2.078 14 K HA -0.027 4.293 4.320 0.000 0.000 0.203 14 K C 0.888 177.491 176.600 0.005 0.000 1.043 14 K CA 1.213 57.504 56.287 0.006 0.000 0.960 14 K CB -0.024 32.480 32.500 0.007 0.000 0.761 14 K HN 0.207 nan 8.250 nan 0.000 0.448 15 C N 2.560 121.863 119.300 0.005 0.000 2.582 15 C HA 0.421 4.881 4.460 0.000 0.000 0.477 15 C C -0.051 174.940 174.990 0.003 0.000 1.221 15 C CA -1.416 57.604 59.018 0.004 0.000 1.572 15 C CB -1.487 26.255 27.740 0.004 0.000 1.866 15 C HN 0.321 nan 8.230 nan 0.000 0.594 27 P HA 0.046 nan 4.420 nan 0.000 0.219 27 P C 1.468 178.777 177.300 0.014 0.000 1.150 27 P CA 2.003 65.110 63.100 0.011 0.000 0.814 27 P CB 0.144 31.850 31.700 0.010 0.000 0.787 28 A N -0.035 122.793 122.820 0.014 0.000 1.902 28 A HA -0.213 4.107 4.320 0.000 0.000 0.217 28 A C 2.220 179.817 177.584 0.022 0.000 1.181 28 A CA 2.031 54.078 52.037 0.017 0.000 0.623 28 A CB -1.637 17.371 19.000 0.014 0.000 0.818 28 A HN 0.458 nan 8.150 nan 0.000 0.443 29 C N -4.094 115.217 119.300 0.019 0.000 3.038 29 C HA 0.569 5.029 4.460 0.000 0.000 0.279 29 C C 1.084 176.087 174.990 0.020 0.000 1.276 29 C CA 0.125 59.155 59.018 0.021 0.000 1.697 29 C CB -0.742 27.006 27.740 0.014 0.000 2.032 29 C HN 0.603 nan 8.230 nan 0.000 0.636 30 S N 0.745 116.456 115.700 0.018 0.000 3.682 30 S HA 0.009 4.479 4.470 0.000 0.000 0.354 30 S C 1.366 175.974 174.600 0.012 0.000 1.034 30 S CA 1.349 59.559 58.200 0.017 0.000 1.084 30 S CB -1.793 61.420 63.200 0.023 0.000 0.903 30 S HN 2.318 nan 8.310 nan 0.000 0.470 31 G N 0.279 109.084 108.800 0.009 0.000 2.212 31 G HA2 -0.379 3.581 3.960 0.000 0.000 0.266 31 G HA3 -0.379 3.581 3.960 0.000 0.000 0.266 31 G C 0.848 175.750 174.900 0.003 0.000 0.978 31 G CA 0.807 45.911 45.100 0.006 0.000 0.632 31 G HN 0.518 nan 8.290 nan 0.000 0.537 32 K N 0.659 121.061 120.400 0.003 0.000 2.211 32 K HA 0.120 4.440 4.320 0.000 0.000 0.203 32 K C 1.833 178.431 176.600 -0.004 0.000 1.050 32 K CA 1.226 57.511 56.287 -0.003 0.000 0.945 32 K CB -0.721 31.777 32.500 -0.005 0.000 0.732 32 K HN 1.609 nan 8.250 nan 0.000 0.451 33 G N 0.810 109.609 108.800 -0.000 0.000 2.324 33 G HA2 -0.203 3.757 3.960 0.000 0.000 0.292 33 G HA3 -0.203 3.757 3.960 0.000 0.000 0.292 33 G C -0.398 174.501 174.900 -0.003 0.000 1.079 33 G CA 0.205 45.305 45.100 -0.001 0.000 1.026 33 G HN 0.109 nan 8.290 nan 0.000 0.506 34 V N -1.234 118.680 119.914 -0.000 0.000 2.567 34 V HA 0.217 4.337 4.120 0.000 0.000 0.248 34 V C -0.481 175.610 176.094 -0.004 0.000 1.849 34 V CA -0.996 61.301 62.300 -0.006 0.000 0.767 34 V CB 0.167 31.981 31.823 -0.015 0.000 1.318 34 V HN 0.551 nan 8.190 nan 0.000 0.499 35 I N 4.447 125.016 120.570 -0.001 0.000 2.474 35 I HA 0.595 4.765 4.170 0.000 0.000 0.294 35 I C -0.028 176.083 176.117 -0.010 0.000 1.005 35 I CA -0.364 60.944 61.300 0.012 0.000 1.113 35 I CB 1.843 39.865 38.000 0.037 0.000 1.289 35 I HN 0.509 nan 8.210 nan 0.000 0.436 36 L N 4.931 126.129 121.223 -0.043 0.000 2.397 36 L HA 0.375 4.715 4.340 0.000 0.000 0.271 36 L C 0.767 177.649 176.870 0.021 0.000 1.148 36 L CA -0.490 54.268 54.840 -0.138 0.000 0.825 36 L CB 0.554 42.276 42.059 -0.560 0.000 1.117 36 L HN 0.676 nan 8.230 nan 0.000 0.456 37 T N -0.739 113.823 114.554 0.013 0.000 2.788 37 T HA 0.374 4.724 4.350 0.000 0.000 0.280 37 T C 1.221 176.029 174.700 0.179 0.000 0.984 37 T CA -0.186 61.965 62.100 0.084 0.000 0.972 37 T CB 1.412 70.304 68.868 0.039 0.000 1.039 37 T HN 0.626 nan 8.240 nan 0.000 0.530 38 A N 0.358 123.274 122.820 0.161 0.000 1.883 38 A HA -0.156 4.164 4.320 0.000 0.000 0.217 38 A C 2.399 180.067 177.584 0.141 0.000 1.186 38 A CA 2.195 54.334 52.037 0.170 0.000 0.624 38 A CB -1.423 17.627 19.000 0.083 0.000 0.822 38 A HN 0.925 nan 8.150 nan 0.000 0.444 39 Q N 0.071 119.915 119.800 0.073 0.000 2.181 39 Q HA -0.058 4.282 4.340 0.000 0.000 0.205 39 Q C 1.844 177.862 176.000 0.029 0.000 0.980 39 Q CA 2.269 58.094 55.803 0.036 0.000 0.862 39 Q CB -1.047 27.696 28.738 0.008 0.000 0.905 39 Q HN 0.509 nan 8.270 nan 0.000 0.429 40 G N -0.794 108.016 108.800 0.016 0.000 2.480 40 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 40 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 40 G C 1.007 175.877 174.900 -0.051 0.000 1.200 40 G CA 1.018 46.083 45.100 -0.059 0.000 0.782 40 G HN 0.487 nan 8.290 nan 0.000 0.554 41 Y N 1.090 121.401 120.300 0.020 0.000 2.128 41 Y HA -0.159 4.391 4.550 0.000 0.000 0.284 41 Y C 3.445 179.373 175.900 0.047 0.000 1.154 41 Y CA 1.727 59.846 58.100 0.032 0.000 1.149 41 Y CB -0.794 37.683 38.460 0.028 0.000 0.976 41 Y HN 0.135 nan 8.280 nan 0.000 0.505 42 T N 0.846 115.520 114.554 0.200 0.000 2.620 42 T HA -0.262 4.088 4.350 0.000 0.000 0.267 42 T C 1.914 176.684 174.700 0.117 0.000 1.044 42 T CA 2.001 64.179 62.100 0.130 0.000 1.161 42 T CB -0.689 68.214 68.868 0.059 0.000 0.862 42 T HN 0.239 nan 8.240 nan 0.000 0.438 43 L N 0.001 121.261 121.223 0.061 0.000 2.027 43 L HA 0.042 4.382 4.340 0.000 0.000 0.206 43 L C 2.532 179.482 176.870 0.132 0.000 1.074 43 L CA 0.934 55.804 54.840 0.049 0.000 0.745 43 L CB -0.639 41.416 42.059 -0.006 0.000 0.898 43 L HN 0.185 nan 8.230 nan 0.000 0.433 44 L N -0.298 120.982 121.223 0.094 0.000 2.017 44 L HA -0.238 4.102 4.340 0.000 0.000 0.208 44 L C 2.332 179.288 176.870 0.143 0.000 1.073 44 L CA 1.612 56.506 54.840 0.090 0.000 0.745 44 L CB -0.400 41.671 42.059 0.020 0.000 0.894 44 L HN 0.283 nan 8.230 nan 0.000 0.432 45 D N -0.759 119.751 120.400 0.183 0.000 2.123 45 D HA -0.256 4.384 4.640 0.000 0.000 0.196 45 D C 1.972 178.395 176.300 0.205 0.000 0.992 45 D CA 1.629 55.738 54.000 0.182 0.000 0.833 45 D CB -0.106 40.806 40.800 0.188 0.000 0.954 45 D HN 0.359 nan 8.370 nan 0.000 0.455 46 F N 1.395 121.398 119.950 0.088 0.000 2.095 46 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 46 F C 2.249 178.120 175.800 0.119 0.000 1.104 46 F CA 1.068 59.125 58.000 0.096 0.000 1.232 46 F CB -0.039 38.979 39.000 0.031 0.000 0.987 46 F HN -0.119 nan 8.300 nan 0.000 0.475 47 I N 0.149 120.888 120.570 0.281 0.000 2.202 47 I HA -0.274 3.896 4.170 0.000 0.000 0.242 47 I C 2.371 178.550 176.117 0.103 0.000 1.091 47 I CA 1.368 62.773 61.300 0.175 0.000 1.368 47 I CB -1.538 36.552 38.000 0.150 0.000 1.058 47 I HN 0.285 nan 8.210 nan 0.000 0.410 48 Q N 0.684 120.538 119.800 0.090 0.000 2.124 48 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 48 Q C 2.205 178.217 176.000 0.019 0.000 0.977 48 Q CA 1.568 57.402 55.803 0.051 0.000 0.850 48 Q CB 0.028 28.797 28.738 0.052 0.000 0.901 48 Q HN 0.293 nan 8.270 nan 0.000 0.429 49 K N -1.275 119.134 120.400 0.015 0.000 2.365 49 K HA -0.109 4.211 4.320 0.000 0.000 0.199 49 K C 1.101 177.566 176.600 -0.224 0.000 1.045 49 K CA 0.897 57.133 56.287 -0.084 0.000 0.962 49 K CB 0.223 32.677 32.500 -0.077 0.000 0.759 49 K HN 0.378 nan 8.250 nan 0.000 0.469 50 H N -1.295 117.699 119.070 -0.127 0.000 3.058 50 H HA 0.063 4.619 4.556 -0.000 0.000 0.258 50 H C 0.431 175.717 175.328 -0.069 0.000 1.015 50 H CA -0.353 55.615 56.048 -0.133 0.000 1.210 50 H CB 0.542 30.163 29.762 -0.236 0.000 1.481 50 H HN 0.060 nan 8.280 nan 0.000 0.492 51 L N 0.000 121.257 121.223 0.056 0.000 2.949 51 L HA 0.000 4.340 4.340 0.000 0.000 0.249 51 L CA 0.000 54.863 54.840 0.039 0.000 0.813 51 L CB 0.000 42.079 42.059 0.034 0.000 0.961 51 L HN 0.000 nan 8.230 nan 0.000 0.502