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 1jj2_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR 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 nan 3.960 nan 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 -0.006 0.000 0.502 2 K N 1.380 121.776 120.400 -0.005 0.000 2.389 2 K HA 0.282 4.602 4.320 -0.000 0.000 0.261 2 K C 0.067 176.664 176.600 -0.005 0.000 1.014 2 K CA -0.632 55.651 56.287 -0.006 0.000 0.920 2 K CB 1.907 34.404 32.500 -0.005 0.000 1.149 2 K HN 0.794 nan 8.250 nan 0.000 0.444 3 K N 0.422 120.818 120.400 -0.006 0.000 2.144 3 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 3 K C 0.205 176.802 176.600 -0.004 0.000 1.005 3 K CA -0.454 55.831 56.287 -0.005 0.000 0.932 3 K CB 1.045 33.541 32.500 -0.006 0.000 1.021 3 K HN 0.457 nan 8.250 nan 0.000 0.462 4 S N 1.235 116.933 115.700 -0.002 0.000 2.681 4 S HA 0.117 4.587 4.470 -0.000 0.000 0.270 4 S C 1.012 175.611 174.600 -0.002 0.000 1.209 4 S CA -0.699 57.500 58.200 -0.002 0.000 0.988 4 S CB 1.483 64.682 63.200 -0.000 0.000 1.006 4 S HN 0.854 nan 8.310 nan 0.000 0.558 5 K N 0.131 120.530 120.400 -0.001 0.000 2.057 5 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 5 K C 2.177 178.777 176.600 0.000 0.000 1.049 5 K CA 1.294 57.581 56.287 -0.001 0.000 0.931 5 K CB -0.844 31.655 32.500 -0.001 0.000 0.714 5 K HN 0.730 nan 8.250 nan 0.000 0.440 6 A N 0.321 123.141 122.820 0.001 0.000 1.898 6 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 6 A C 2.181 179.767 177.584 0.003 0.000 1.181 6 A CA 2.005 54.044 52.037 0.002 0.000 0.620 6 A CB -0.930 18.072 19.000 0.003 0.000 0.819 6 A HN 0.385 nan 8.150 nan 0.000 0.442 7 T N -0.423 114.132 114.554 0.002 0.000 2.746 7 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 7 T C 1.991 176.692 174.700 0.002 0.000 1.039 7 T CA 1.808 63.909 62.100 0.003 0.000 1.142 7 T CB -0.180 68.689 68.868 0.002 0.000 0.866 7 T HN 0.608 nan 8.240 nan 0.000 0.444 8 K N 0.916 121.315 120.400 -0.000 0.000 2.103 8 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 8 K C 2.192 178.792 176.600 0.001 0.000 1.048 8 K CA 1.322 57.608 56.287 -0.002 0.000 0.930 8 K CB 0.013 32.511 32.500 -0.004 0.000 0.716 8 K HN 0.229 nan 8.250 nan 0.000 0.444 9 K N 0.045 120.446 120.400 0.002 0.000 2.026 9 K HA -0.122 4.198 4.320 -0.000 0.000 0.208 9 K C 2.292 178.896 176.600 0.006 0.000 1.048 9 K CA 1.518 57.808 56.287 0.004 0.000 0.929 9 K CB -0.102 32.401 32.500 0.004 0.000 0.713 9 K HN 0.120 nan 8.250 nan 0.000 0.439 10 R N 0.799 121.303 120.500 0.007 0.000 2.081 10 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 10 R C 2.349 178.656 176.300 0.011 0.000 1.131 10 R CA 1.246 57.352 56.100 0.009 0.000 0.960 10 R CB -0.391 29.914 30.300 0.009 0.000 0.856 10 R HN 0.169 nan 8.270 nan 0.000 0.436 11 L N -0.072 121.156 121.223 0.008 0.000 2.141 11 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 11 L C 2.664 179.540 176.870 0.009 0.000 1.094 11 L CA 0.975 55.820 54.840 0.009 0.000 0.763 11 L CB -0.610 41.451 42.059 0.004 0.000 0.908 11 L HN 0.247 nan 8.230 nan 0.000 0.437 12 A N 0.456 123.279 122.820 0.006 0.000 1.877 12 A HA -0.265 4.055 4.320 -0.000 0.000 0.216 12 A C 2.427 180.019 177.584 0.012 0.000 1.186 12 A CA 2.043 54.085 52.037 0.007 0.000 0.620 12 A CB -0.463 18.540 19.000 0.005 0.000 0.822 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 K N -0.334 120.074 120.400 0.014 0.000 2.063 13 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 13 K C 1.903 178.515 176.600 0.021 0.000 1.048 13 K CA 1.495 57.792 56.287 0.017 0.000 0.928 13 K CB -0.338 32.172 32.500 0.016 0.000 0.713 13 K HN 0.474 nan 8.250 nan 0.000 0.442 14 L N 0.784 122.019 121.223 0.021 0.000 2.083 14 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 14 L C 2.246 179.134 176.870 0.030 0.000 1.083 14 L CA 1.597 56.453 54.840 0.026 0.000 0.752 14 L CB -0.468 41.607 42.059 0.027 0.000 0.899 14 L HN 0.358 nan 8.230 nan 0.000 0.433 15 D N -0.120 120.296 120.400 0.027 0.000 2.117 15 D HA -0.224 4.416 4.640 -0.000 0.000 0.198 15 D C 1.945 178.263 176.300 0.031 0.000 0.982 15 D CA 1.327 55.344 54.000 0.029 0.000 0.828 15 D CB -0.038 40.773 40.800 0.019 0.000 0.967 15 D HN 0.215 nan 8.370 nan 0.000 0.464 16 N N -0.646 118.069 118.700 0.026 0.000 2.142 16 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 16 N C 1.623 177.151 175.510 0.031 0.000 1.023 16 N CA 0.612 53.679 53.050 0.028 0.000 0.852 16 N CB 0.027 38.529 38.487 0.025 0.000 0.998 16 N HN 0.294 nan 8.380 nan 0.000 0.424 17 Q N 0.069 119.887 119.800 0.030 0.000 2.437 17 Q HA -0.037 4.303 4.340 -0.000 0.000 0.210 17 Q C 0.773 176.792 176.000 0.030 0.000 0.972 17 Q CA 0.562 56.383 55.803 0.029 0.000 0.903 17 Q CB -0.196 28.559 28.738 0.029 0.000 0.967 17 Q HN 0.436 nan 8.270 nan 0.000 0.486 18 N N 0.893 119.614 118.700 0.035 0.000 2.434 18 N HA -0.023 4.717 4.740 -0.000 0.000 0.196 18 N C -0.095 175.438 175.510 0.037 0.000 1.183 18 N CA -0.349 52.725 53.050 0.041 0.000 0.849 18 N CB 0.443 38.962 38.487 0.054 0.000 0.992 18 N HN 0.124 nan 8.380 nan 0.000 0.460 19 S N -0.421 115.298 115.700 0.031 0.000 2.681 19 S HA 0.294 4.764 4.470 -0.000 0.000 0.270 19 S C 0.146 174.755 174.600 0.016 0.000 1.209 19 S CA -0.813 57.405 58.200 0.030 0.000 0.988 19 S CB 2.037 65.258 63.200 0.036 0.000 1.006 19 S HN 0.214 nan 8.310 nan 0.000 0.558 20 R N -0.156 120.352 120.500 0.013 0.000 2.549 20 R HA 0.536 4.876 4.340 -0.000 0.000 0.267 20 R C -1.032 175.258 176.300 -0.017 0.000 1.045 20 R CA -0.773 55.322 56.100 -0.008 0.000 1.115 20 R CB 0.750 31.046 30.300 -0.006 0.000 1.121 20 R HN 0.603 nan 8.270 nan 0.000 0.543 21 V N 5.370 125.252 119.914 -0.052 0.000 2.450 21 V HA 0.104 4.224 4.120 -0.000 0.000 0.281 21 V C -1.691 174.352 176.094 -0.085 0.000 1.019 21 V CA -1.016 61.232 62.300 -0.087 0.000 1.062 21 V CB 0.340 32.089 31.823 -0.125 0.000 0.979 21 V HN 0.826 nan 8.190 nan 0.000 0.477 22 P HA 0.015 nan 4.420 nan 0.000 0.265 22 P C 0.732 177.969 177.300 -0.105 0.000 1.187 22 P CA 0.224 63.326 63.100 0.004 0.000 0.766 22 P CB 0.858 32.700 31.700 0.236 0.000 0.820 23 A N 5.068 127.915 122.820 0.046 0.000 1.892 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 23 A C 2.029 179.630 177.584 0.028 0.000 1.188 23 A CA 1.841 53.898 52.037 0.033 0.000 0.631 23 A CB -1.736 17.315 19.000 0.086 0.000 0.822 23 A HN 0.852 nan 8.150 nan 0.000 0.447 24 W N 0.140 121.440 121.300 -0.000 0.000 2.350 24 W HA -0.098 4.562 4.660 -0.000 0.000 0.289 24 W C 1.244 177.764 176.519 0.001 0.000 1.215 24 W CA 1.446 58.792 57.345 0.001 0.000 1.236 24 W CB -1.328 28.133 29.460 0.001 0.000 1.130 24 W HN 0.135 nan 8.180 nan 0.000 0.541 25 V N 2.169 121.495 119.914 -0.980 0.000 2.759 25 V HA -0.298 3.822 4.120 -0.000 0.000 0.256 25 V C 2.707 178.566 176.094 -0.391 0.000 1.080 25 V CA 1.760 63.493 62.300 -0.945 0.000 1.101 25 V CB -0.660 30.577 31.823 -0.977 0.000 0.698 25 V HN 0.065 nan 8.190 nan 0.000 0.477 26 M N -0.611 118.842 119.600 -0.245 0.000 2.156 26 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 26 M C 2.194 178.449 176.300 -0.075 0.000 1.067 26 M CA 1.786 57.009 55.300 -0.129 0.000 1.131 26 M CB -1.014 31.536 32.600 -0.083 0.000 1.368 26 M HN 0.280 nan 8.290 nan 0.000 0.416 27 L N -0.205 120.996 121.223 -0.037 0.000 2.093 27 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 27 L C 2.554 179.431 176.870 0.012 0.000 1.085 27 L CA 1.141 55.986 54.840 0.010 0.000 0.755 27 L CB -0.705 41.389 42.059 0.058 0.000 0.904 27 L HN 0.318 nan 8.230 nan 0.000 0.435 28 K N 0.093 120.495 120.400 0.004 0.000 2.283 28 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 28 K C 1.656 178.242 176.600 -0.023 0.000 1.048 28 K CA 1.608 57.907 56.287 0.020 0.000 0.948 28 K CB 0.116 32.643 32.500 0.045 0.000 0.742 28 K HN 0.397 nan 8.250 nan 0.000 0.458 29 T N -2.632 111.884 114.554 -0.063 0.000 3.054 29 T HA 0.096 4.446 4.350 -0.000 0.000 0.255 29 T C -0.086 174.592 174.700 -0.036 0.000 1.035 29 T CA -0.117 61.950 62.100 -0.056 0.000 0.941 29 T CB 0.140 68.956 68.868 -0.087 0.000 1.026 29 T HN 0.154 nan 8.240 nan 0.000 0.533 30 D N 1.992 122.375 120.400 -0.028 0.000 2.811 30 D HA -0.154 4.486 4.640 -0.000 0.000 0.231 30 D C 0.168 176.455 176.300 -0.023 0.000 1.157 30 D CA 1.645 55.635 54.000 -0.017 0.000 0.716 30 D CB -1.328 39.467 40.800 -0.009 0.000 1.077 30 D HN 0.852 nan 8.370 nan 0.000 0.428 36 N N 2.260 120.746 118.700 -0.357 0.000 2.558 36 N HA 0.144 4.884 4.740 -0.000 0.000 0.242 36 N C -0.121 175.225 175.510 -0.274 0.000 0.979 36 N CA -0.164 52.732 53.050 -0.257 0.000 0.931 36 N CB 0.652 39.071 38.487 -0.114 0.000 1.122 36 N HN 0.609 nan 8.380 nan 0.000 0.508 37 H N 1.437 120.502 119.070 -0.009 0.000 2.563 37 H HA 0.119 4.675 4.556 -0.000 0.000 0.272 37 H C 0.477 175.804 175.328 -0.000 0.000 1.005 37 H CA 0.826 56.871 56.048 -0.006 0.000 1.171 37 H CB 0.613 30.369 29.762 -0.009 0.000 1.351 37 H HN 0.384 nan 8.280 nan 0.000 0.602 38 K N 1.024 121.466 120.400 0.070 0.000 2.493 38 K HA 0.151 4.471 4.320 -0.000 0.000 0.207 38 K C -0.080 176.541 176.600 0.035 0.000 1.033 38 K CA -0.212 56.107 56.287 0.054 0.000 1.161 38 K CB 0.627 33.156 32.500 0.049 0.000 0.873 38 K HN 0.199 nan 8.250 nan 0.000 0.491 39 R N 1.881 122.394 120.500 0.022 0.000 2.522 39 R HA 0.080 4.420 4.340 -0.000 0.000 0.284 39 R C 0.156 176.481 176.300 0.042 0.000 1.032 39 R CA 0.397 56.512 56.100 0.024 0.000 1.049 39 R CB 0.403 30.706 30.300 0.005 0.000 0.956 39 R HN 0.058 nan 8.270 nan 0.000 0.422 40 R N 2.505 123.040 120.500 0.059 0.000 2.483 40 R HA 0.129 4.469 4.340 -0.000 0.000 0.303 40 R C -1.321 175.042 176.300 0.106 0.000 0.987 40 R CA -0.783 55.358 56.100 0.069 0.000 0.881 40 R CB 0.862 31.195 30.300 0.055 0.000 1.177 40 R HN 0.617 nan 8.270 nan 0.000 0.451 41 H N 4.426 123.483 119.070 -0.022 0.000 2.525 41 H HA 0.085 4.641 4.556 -0.000 0.000 0.339 41 H C 0.969 176.263 175.328 -0.057 0.000 1.109 41 H CA -0.192 55.813 56.048 -0.072 0.000 1.352 41 H CB 0.652 30.294 29.762 -0.200 0.000 1.461 41 H HN 0.730 nan 8.280 nan 0.000 0.533 42 W N 4.431 125.400 121.300 -0.553 0.000 2.374 42 W HA -0.094 4.566 4.660 -0.000 0.000 0.288 42 W C 1.212 177.581 176.519 -0.250 0.000 1.218 42 W CA 0.710 57.851 57.345 -0.340 0.000 1.245 42 W CB -0.314 28.956 29.460 -0.317 0.000 1.126 42 W HN 0.559 nan 8.180 nan 0.000 0.545 43 R N 0.299 120.109 120.500 -1.151 0.000 2.075 43 R HA 0.023 4.363 4.340 -0.000 0.000 0.220 43 R C 2.658 178.809 176.300 -0.248 0.000 1.118 43 R CA 0.509 56.154 56.100 -0.758 0.000 0.986 43 R CB -0.159 29.383 30.300 -1.265 0.000 0.884 43 R HN -0.216 nan 8.270 nan 0.000 0.439 44 R N 0.606 121.046 120.500 -0.100 0.000 2.148 44 R HA 0.096 4.436 4.340 -0.000 0.000 0.223 44 R C 0.196 176.480 176.300 -0.026 0.000 1.088 44 R CA 0.639 56.712 56.100 -0.046 0.000 0.985 44 R CB -0.365 29.916 30.300 -0.032 0.000 0.880 44 R HN 0.287 nan 8.270 nan 0.000 0.451 45 N N 0.456 119.145 118.700 -0.017 0.000 2.518 45 N HA 0.116 4.856 4.740 -0.000 0.000 0.284 45 N C -1.018 174.499 175.510 0.013 0.000 1.230 45 N CA -0.382 52.671 53.050 0.005 0.000 0.941 45 N CB 1.520 40.021 38.487 0.023 0.000 1.219 45 N HN -0.045 nan 8.380 nan 0.000 0.560 46 D N 0.147 120.559 120.400 0.021 0.000 2.787 46 D HA 0.211 4.851 4.640 -0.000 0.000 0.246 46 D C -0.507 175.810 176.300 0.028 0.000 1.150 46 D CA -0.243 53.773 54.000 0.027 0.000 0.864 46 D CB 1.994 42.807 40.800 0.021 0.000 1.481 46 D HN 0.533 nan 8.370 nan 0.000 0.509 47 T N 0.890 115.464 114.554 0.032 0.000 2.810 47 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 47 T C 0.305 175.018 174.700 0.022 0.000 0.973 47 T CA -0.535 61.582 62.100 0.029 0.000 0.949 47 T CB 1.402 70.288 68.868 0.031 0.000 1.075 47 T HN 0.181 nan 8.240 nan 0.000 0.537 48 D N 0.064 120.476 120.400 0.019 0.000 2.451 48 D HA 0.563 5.203 4.640 -0.000 0.000 0.259 48 D C 0.186 176.494 176.300 0.014 0.000 1.201 48 D CA 0.042 54.051 54.000 0.016 0.000 1.028 48 D CB 0.345 41.153 40.800 0.014 0.000 1.095 48 D HN 0.875 nan 8.370 nan 0.000 0.539 49 E N 0.000 120.207 120.200 0.012 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.706 29.700 0.010 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440