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 1vq9_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 0.992 121.389 120.400 -0.005 0.000 2.235 2 K HA 0.368 4.688 4.320 0.000 0.000 0.266 2 K C -0.242 176.355 176.600 -0.005 0.000 0.980 2 K CA -0.647 55.636 56.287 -0.006 0.000 0.849 2 K CB 1.961 34.459 32.500 -0.005 0.000 1.098 2 K HN 0.776 9.026 8.250 -0.000 0.000 0.445 3 K N 0.229 120.626 120.400 -0.006 0.000 2.213 3 K HA 0.315 4.635 4.320 0.000 0.000 0.270 3 K C 0.281 176.879 176.600 -0.004 0.000 1.002 3 K CA -0.550 55.734 56.287 -0.004 0.000 0.868 3 K CB 1.191 33.687 32.500 -0.006 0.000 1.093 3 K HN 0.527 8.777 8.250 -0.000 0.000 0.454 4 S N 2.068 117.766 115.700 -0.002 0.000 2.617 4 S HA -0.001 4.469 4.470 0.000 0.000 0.255 4 S C 1.071 175.670 174.600 -0.002 0.000 1.318 4 S CA -0.361 57.838 58.200 -0.002 0.000 0.978 4 S CB 1.054 64.254 63.200 -0.000 0.000 0.961 4 S HN 0.883 9.193 8.310 -0.000 0.000 0.582 5 K N 0.179 120.578 120.400 -0.001 0.000 2.057 5 K HA -0.060 4.260 4.320 0.000 0.000 0.206 5 K C 2.262 178.862 176.600 0.000 0.000 1.050 5 K CA 1.141 57.427 56.287 -0.001 0.000 0.935 5 K CB -0.848 31.652 32.500 -0.001 0.000 0.715 5 K HN 0.721 8.971 8.250 -0.000 0.000 0.439 6 A N 0.570 123.390 122.820 0.001 0.000 1.855 6 A HA -0.130 4.190 4.320 0.000 0.000 0.215 6 A C 2.196 179.781 177.584 0.002 0.000 1.191 6 A CA 2.144 54.182 52.037 0.002 0.000 0.613 6 A CB -1.163 17.838 19.000 0.002 0.000 0.829 6 A HN 0.394 8.544 8.150 -0.000 0.000 0.442 7 T N -0.331 114.224 114.554 0.002 0.000 2.685 7 T HA -0.220 4.130 4.350 0.000 0.000 0.268 7 T C 1.970 176.671 174.700 0.002 0.000 1.034 7 T CA 2.007 64.109 62.100 0.002 0.000 1.149 7 T CB -0.229 68.639 68.868 0.001 0.000 0.860 7 T HN 0.598 8.838 8.240 -0.000 0.000 0.449 8 K N 0.674 121.074 120.400 -0.000 0.000 2.148 8 K HA -0.071 4.249 4.320 0.000 0.000 0.204 8 K C 2.193 178.793 176.600 0.000 0.000 1.050 8 K CA 1.127 57.414 56.287 -0.001 0.000 0.942 8 K CB 0.038 32.536 32.500 -0.003 0.000 0.724 8 K HN 0.271 8.521 8.250 -0.000 0.000 0.446 9 K N -0.046 120.355 120.400 0.002 0.000 2.062 9 K HA -0.089 4.231 4.320 0.000 0.000 0.205 9 K C 2.261 178.863 176.600 0.005 0.000 1.051 9 K CA 1.106 57.395 56.287 0.003 0.000 0.941 9 K CB -0.047 32.455 32.500 0.003 0.000 0.719 9 K HN 0.096 8.346 8.250 -0.000 0.000 0.440 10 R N 0.906 121.409 120.500 0.005 0.000 2.066 10 R HA -0.031 4.309 4.340 0.000 0.000 0.232 10 R C 2.406 178.711 176.300 0.008 0.000 1.131 10 R CA 1.068 57.173 56.100 0.007 0.000 0.955 10 R CB -0.391 29.914 30.300 0.007 0.000 0.851 10 R HN 0.135 8.405 8.270 -0.000 0.000 0.432 11 L N 0.198 121.425 121.223 0.007 0.000 2.042 11 L HA -0.220 4.120 4.340 0.000 0.000 0.210 11 L C 2.682 179.557 176.870 0.008 0.000 1.076 11 L CA 1.343 56.187 54.840 0.007 0.000 0.749 11 L CB -0.633 41.428 42.059 0.003 0.000 0.893 11 L HN 0.290 8.520 8.230 -0.000 0.000 0.432 12 A N 0.178 123.001 122.820 0.005 0.000 1.865 12 A HA -0.297 4.023 4.320 0.000 0.000 0.217 12 A C 2.379 179.969 177.584 0.009 0.000 1.191 12 A CA 2.217 54.257 52.037 0.005 0.000 0.623 12 A CB -0.557 18.445 19.000 0.003 0.000 0.826 12 A HN 0.354 8.504 8.150 -0.000 0.000 0.444 13 K N -0.373 120.032 120.400 0.009 0.000 2.044 13 K HA -0.136 4.184 4.320 0.000 0.000 0.210 13 K C 1.931 178.539 176.600 0.013 0.000 1.049 13 K CA 1.680 57.974 56.287 0.011 0.000 0.927 13 K CB -0.380 32.126 32.500 0.010 0.000 0.713 13 K HN 0.465 8.715 8.250 -0.000 0.000 0.443 14 L N 0.800 122.032 121.223 0.015 0.000 2.079 14 L HA -0.237 4.103 4.340 0.000 0.000 0.210 14 L C 2.257 179.141 176.870 0.024 0.000 1.081 14 L CA 1.678 56.530 54.840 0.020 0.000 0.752 14 L CB -0.490 41.582 42.059 0.022 0.000 0.896 14 L HN 0.410 8.640 8.230 -0.000 0.000 0.433 15 D N -0.129 120.284 120.400 0.021 0.000 2.097 15 D HA -0.227 4.413 4.640 0.000 0.000 0.197 15 D C 1.924 178.237 176.300 0.022 0.000 0.984 15 D CA 1.536 55.550 54.000 0.024 0.000 0.826 15 D CB -0.046 40.763 40.800 0.016 0.000 0.973 15 D HN 0.218 8.588 8.370 -0.000 0.000 0.460 16 N N -0.832 117.878 118.700 0.016 0.000 2.120 16 N HA -0.198 4.542 4.740 0.000 0.000 0.188 16 N C 1.847 177.364 175.510 0.012 0.000 1.024 16 N CA 0.758 53.817 53.050 0.014 0.000 0.852 16 N CB 0.017 38.511 38.487 0.013 0.000 1.003 16 N HN 0.263 8.643 8.380 -0.000 0.000 0.424 17 Q N 0.263 120.070 119.800 0.012 0.000 2.226 17 Q HA -0.108 4.232 4.340 0.000 0.000 0.204 17 Q C 1.080 177.084 176.000 0.007 0.000 0.975 17 Q CA 0.859 56.666 55.803 0.007 0.000 0.866 17 Q CB -0.222 28.522 28.738 0.010 0.000 0.915 17 Q HN 0.459 8.729 8.270 -0.000 0.000 0.440 18 N N 0.949 119.660 118.700 0.019 0.000 2.627 18 N HA -0.059 4.681 4.740 0.000 0.000 0.196 18 N C -0.171 175.351 175.510 0.020 0.000 1.268 18 N CA -0.272 52.794 53.050 0.027 0.000 0.904 18 N CB 0.294 38.809 38.487 0.047 0.000 1.016 18 N HN 0.174 8.554 8.380 -0.000 0.000 0.448 19 S N -0.533 115.170 115.700 0.005 0.000 2.686 19 S HA 0.293 4.763 4.470 0.000 0.000 0.270 19 S C 0.215 174.800 174.600 -0.025 0.000 1.194 19 S CA -0.863 57.335 58.200 -0.003 0.000 0.990 19 S CB 1.775 64.972 63.200 -0.004 0.000 1.029 19 S HN 0.216 8.526 8.310 -0.000 0.000 0.560 20 R N -0.642 119.838 120.500 -0.034 0.000 2.543 20 R HA 0.541 4.881 4.340 0.000 0.000 0.268 20 R C -1.164 175.076 176.300 -0.100 0.000 1.067 20 R CA -0.645 55.419 56.100 -0.060 0.000 1.142 20 R CB 0.596 30.866 30.300 -0.049 0.000 1.110 20 R HN 0.561 8.831 8.270 -0.000 0.000 0.549 21 V N 5.373 125.205 119.914 -0.136 0.000 2.439 21 V HA 0.193 4.313 4.120 0.000 0.000 0.271 21 V C -1.747 174.204 176.094 -0.238 0.000 1.040 21 V CA -1.312 60.866 62.300 -0.202 0.000 1.002 21 V CB 0.539 32.232 31.823 -0.215 0.000 1.000 21 V HN 0.862 9.052 8.190 -0.000 0.000 0.477 22 P HA -0.013 4.407 4.420 -0.000 0.000 0.263 22 P C 0.805 177.864 177.300 -0.401 0.000 1.175 22 P CA 0.314 63.193 63.100 -0.368 0.000 0.761 22 P CB 0.834 32.204 31.700 -0.550 0.000 0.794 23 A N 5.826 128.544 122.820 -0.169 0.000 1.903 23 A HA -0.201 4.119 4.320 0.000 0.000 0.219 23 A C 2.075 179.635 177.584 -0.040 0.000 1.191 23 A CA 2.095 54.089 52.037 -0.071 0.000 0.638 23 A CB -1.826 17.190 19.000 0.028 0.000 0.823 23 A HN 0.850 9.000 8.150 -0.000 0.000 0.451 24 W N 0.056 121.353 121.300 -0.006 0.000 2.331 24 W HA -0.134 4.526 4.660 -0.000 0.000 0.291 24 W C 1.393 177.908 176.519 -0.006 0.000 1.214 24 W CA 1.360 58.702 57.345 -0.005 0.000 1.228 24 W CB -1.424 28.034 29.460 -0.004 0.000 1.135 24 W HN 0.146 8.326 8.180 -0.000 0.000 0.537 25 V N 2.348 121.960 119.914 -0.504 0.000 2.469 25 V HA -0.356 3.764 4.120 0.000 0.000 0.251 25 V C 2.771 178.784 176.094 -0.134 0.000 1.064 25 V CA 2.253 64.299 62.300 -0.423 0.000 1.066 25 V CB -0.793 30.634 31.823 -0.660 0.000 0.667 25 V HN 0.101 8.291 8.190 -0.000 0.000 0.461 26 M N -0.447 119.085 119.600 -0.113 0.000 2.066 26 M HA -0.113 4.367 4.480 0.000 0.000 0.259 26 M C 2.289 178.596 176.300 0.010 0.000 1.074 26 M CA 1.942 57.213 55.300 -0.048 0.000 1.114 26 M CB -1.355 31.219 32.600 -0.042 0.000 1.306 26 M HN 0.249 8.539 8.290 -0.000 0.000 0.411 27 L N 0.147 121.399 121.223 0.049 0.000 1.963 27 L HA -0.285 4.055 4.340 0.000 0.000 0.220 27 L C 2.710 179.626 176.870 0.076 0.000 1.076 27 L CA 1.818 56.699 54.840 0.069 0.000 0.772 27 L CB -1.109 41.010 42.059 0.099 0.000 0.892 27 L HN 0.359 8.589 8.230 -0.000 0.000 0.435 28 K N -0.120 120.354 120.400 0.124 0.000 2.089 28 K HA -0.227 4.093 4.320 0.000 0.000 0.210 28 K C 1.847 178.492 176.600 0.076 0.000 1.048 28 K CA 2.170 58.531 56.287 0.124 0.000 0.926 28 K CB -0.131 32.502 32.500 0.222 0.000 0.714 28 K HN 0.552 8.802 8.250 -0.000 0.000 0.448 29 T N -1.942 112.642 114.554 0.051 0.000 3.107 29 T HA 0.046 4.396 4.350 0.000 0.000 0.249 29 T C -0.142 174.569 174.700 0.020 0.000 1.096 29 T CA 0.204 62.320 62.100 0.027 0.000 1.012 29 T CB -0.069 68.802 68.868 0.005 0.000 0.977 29 T HN 0.248 8.488 8.240 -0.000 0.000 0.527 30 D N 2.543 122.958 120.400 0.024 0.000 2.686 30 D HA -0.176 4.464 4.640 0.000 0.000 0.235 30 D C 0.089 176.394 176.300 0.009 0.000 1.160 30 D CA 0.888 54.899 54.000 0.019 0.000 0.645 30 D CB -0.872 39.940 40.800 0.019 0.000 1.039 30 D HN 0.700 9.070 8.370 -0.000 0.000 0.423 36 N N 2.936 121.491 118.700 -0.241 0.000 2.719 36 N HA 0.062 4.802 4.740 0.000 0.000 0.243 36 N C 0.152 175.577 175.510 -0.141 0.000 1.104 36 N CA 0.076 52.990 53.050 -0.226 0.000 0.981 36 N CB 0.344 38.761 38.487 -0.116 0.000 1.290 36 N HN 0.653 9.033 8.380 -0.000 0.000 0.513 37 H N 1.381 120.437 119.070 -0.023 0.000 2.561 37 H HA -0.041 4.515 4.556 0.000 0.000 0.289 37 H C 0.480 175.801 175.328 -0.012 0.000 1.054 37 H CA 0.933 56.971 56.048 -0.017 0.000 1.210 37 H CB 0.553 30.305 29.762 -0.017 0.000 1.353 37 H HN 0.389 8.669 8.280 -0.000 0.000 0.601 38 K N 0.671 121.108 120.400 0.062 0.000 2.537 38 K HA 0.159 4.479 4.320 0.000 0.000 0.206 38 K C -0.085 176.533 176.600 0.029 0.000 1.041 38 K CA -0.258 56.055 56.287 0.044 0.000 1.090 38 K CB 0.883 33.402 32.500 0.031 0.000 0.833 38 K HN 0.140 8.390 8.250 -0.000 0.000 0.493 39 R N 1.828 122.343 120.500 0.024 0.000 2.489 39 R HA 0.118 4.458 4.340 0.000 0.000 0.287 39 R C 0.142 176.465 176.300 0.039 0.000 1.053 39 R CA 0.467 56.582 56.100 0.025 0.000 1.036 39 R CB 0.533 30.842 30.300 0.014 0.000 0.966 39 R HN 0.097 8.367 8.270 -0.000 0.000 0.432 40 R N 1.369 121.903 120.500 0.057 0.000 2.854 40 R HA 0.291 4.631 4.340 0.000 0.000 0.271 40 R C -1.441 174.936 176.300 0.128 0.000 0.994 40 R CA -0.848 55.295 56.100 0.071 0.000 0.945 40 R CB 1.454 31.788 30.300 0.057 0.000 1.194 40 R HN 0.600 8.870 8.270 -0.000 0.000 0.476 41 H N 2.519 121.573 119.070 -0.027 0.000 2.538 41 H HA 0.204 4.760 4.556 0.000 0.000 0.353 41 H C 0.716 176.002 175.328 -0.069 0.000 1.109 41 H CA -0.846 55.153 56.048 -0.081 0.000 1.192 41 H CB 0.787 30.419 29.762 -0.217 0.000 1.555 41 H HN 0.698 8.978 8.280 -0.000 0.000 0.518 42 W N 4.139 125.148 121.300 -0.485 0.000 2.321 42 W HA -0.161 4.499 4.660 0.000 0.000 0.306 42 W C 1.186 177.551 176.519 -0.257 0.000 1.217 42 W CA 1.104 58.256 57.345 -0.321 0.000 1.257 42 W CB -0.526 28.748 29.460 -0.310 0.000 1.145 42 W HN 0.555 8.735 8.180 -0.000 0.000 0.509 43 R N 0.316 120.110 120.500 -1.176 0.000 2.052 43 R HA -0.021 4.319 4.340 0.000 0.000 0.224 43 R C 2.616 178.744 176.300 -0.286 0.000 1.149 43 R CA 0.791 56.412 56.100 -0.798 0.000 0.962 43 R CB -0.264 29.191 30.300 -1.409 0.000 0.856 43 R HN -0.222 8.048 8.270 -0.000 0.000 0.433 44 R N 0.730 121.154 120.500 -0.126 0.000 2.193 44 R HA 0.064 4.404 4.340 0.000 0.000 0.229 44 R C 0.167 176.446 176.300 -0.036 0.000 1.110 44 R CA 0.660 56.730 56.100 -0.050 0.000 0.988 44 R CB -0.556 29.727 30.300 -0.029 0.000 0.871 44 R HN 0.312 8.582 8.270 -0.000 0.000 0.458 45 N N 0.010 118.691 118.700 -0.033 0.000 2.653 45 N HA 0.126 4.866 4.740 0.000 0.000 0.294 45 N C -1.310 174.201 175.510 0.002 0.000 1.305 45 N CA -0.491 52.556 53.050 -0.006 0.000 0.827 45 N CB 1.754 40.250 38.487 0.015 0.000 1.415 45 N HN -0.118 8.262 8.380 -0.000 0.000 0.546 46 D N 0.536 120.943 120.400 0.012 0.000 2.855 46 D HA 0.191 4.831 4.640 0.000 0.000 0.241 46 D C -0.632 175.681 176.300 0.021 0.000 1.277 46 D CA -0.225 53.786 54.000 0.019 0.000 0.918 46 D CB 1.385 42.193 40.800 0.014 0.000 1.462 46 D HN 0.514 8.884 8.370 -0.000 0.000 0.559 47 T N 1.172 115.741 114.554 0.026 0.000 2.824 47 T HA 0.403 4.753 4.350 0.000 0.000 0.277 47 T C 0.387 175.098 174.700 0.018 0.000 0.975 47 T CA -0.612 61.502 62.100 0.023 0.000 0.966 47 T CB 1.188 70.072 68.868 0.027 0.000 1.054 47 T HN 0.155 8.395 8.240 -0.000 0.000 0.533 48 D N 0.375 120.785 120.400 0.016 0.000 2.411 48 D HA 0.516 5.156 4.640 0.000 0.000 0.251 48 D C 0.365 176.672 176.300 0.012 0.000 1.201 48 D CA 0.092 54.099 54.000 0.013 0.000 0.996 48 D CB 0.223 41.030 40.800 0.011 0.000 1.101 48 D HN 0.854 9.224 8.370 -0.000 0.000 0.504 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 8.360 8.360 -0.000 0.000 0.440