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 2otj_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 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 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.411 121.809 120.400 -0.004 0.000 2.263 2 K HA 0.295 4.615 4.320 0.000 0.000 0.272 2 K C 0.082 176.680 176.600 -0.004 0.000 1.033 2 K CA -0.631 55.654 56.287 -0.005 0.000 0.884 2 K CB 1.934 34.431 32.500 -0.004 0.000 1.107 2 K HN 0.776 nan 8.250 nan 0.000 0.460 3 K N 0.637 121.034 120.400 -0.005 0.000 2.201 3 K HA 0.279 4.599 4.320 0.000 0.000 0.278 3 K C 0.226 176.824 176.600 -0.003 0.000 1.027 3 K CA -0.475 55.810 56.287 -0.004 0.000 0.909 3 K CB 1.115 33.612 32.500 -0.005 0.000 1.062 3 K HN 0.504 nan 8.250 nan 0.000 0.465 4 S N 1.998 117.697 115.700 -0.002 0.000 2.634 4 S HA 0.049 4.519 4.470 0.000 0.000 0.261 4 S C 1.077 175.676 174.600 -0.001 0.000 1.271 4 S CA -0.491 57.709 58.200 -0.001 0.000 0.985 4 S CB 1.298 64.498 63.200 -0.000 0.000 0.968 4 S HN 0.868 nan 8.310 nan 0.000 0.568 5 K N 0.153 120.553 120.400 -0.001 0.000 2.057 5 K HA -0.089 4.231 4.320 0.000 0.000 0.207 5 K C 2.204 178.805 176.600 0.000 0.000 1.049 5 K CA 1.263 57.549 56.287 -0.001 0.000 0.931 5 K CB -0.844 31.656 32.500 -0.000 0.000 0.714 5 K HN 0.736 nan 8.250 nan 0.000 0.440 6 A N 0.294 123.115 122.820 0.001 0.000 1.897 6 A HA -0.095 4.225 4.320 0.000 0.000 0.215 6 A C 2.160 179.746 177.584 0.003 0.000 1.181 6 A CA 1.922 53.961 52.037 0.002 0.000 0.620 6 A CB -0.894 18.108 19.000 0.003 0.000 0.821 6 A HN 0.373 nan 8.150 nan 0.000 0.443 7 T N -0.475 114.081 114.554 0.002 0.000 2.759 7 T HA -0.145 4.205 4.350 0.000 0.000 0.269 7 T C 1.972 176.674 174.700 0.002 0.000 1.042 7 T CA 1.790 63.892 62.100 0.003 0.000 1.140 7 T CB -0.150 68.720 68.868 0.002 0.000 0.864 7 T HN 0.572 nan 8.240 nan 0.000 0.455 8 K N 0.729 121.130 120.400 0.000 0.000 2.097 8 K HA -0.041 4.279 4.320 0.000 0.000 0.205 8 K C 2.233 178.834 176.600 0.001 0.000 1.050 8 K CA 1.066 57.352 56.287 -0.001 0.000 0.938 8 K CB 0.049 32.547 32.500 -0.003 0.000 0.718 8 K HN 0.225 nan 8.250 nan 0.000 0.442 9 K N 0.123 120.524 120.400 0.002 0.000 2.026 9 K HA -0.132 4.188 4.320 0.000 0.000 0.208 9 K C 2.279 178.882 176.600 0.005 0.000 1.048 9 K CA 1.319 57.608 56.287 0.003 0.000 0.929 9 K CB -0.099 32.403 32.500 0.004 0.000 0.713 9 K HN 0.097 nan 8.250 nan 0.000 0.439 10 R N 0.845 121.348 120.500 0.005 0.000 2.083 10 R HA -0.075 4.265 4.340 0.000 0.000 0.237 10 R C 2.393 178.698 176.300 0.008 0.000 1.137 10 R CA 1.240 57.344 56.100 0.007 0.000 0.951 10 R CB -0.374 29.930 30.300 0.007 0.000 0.851 10 R HN 0.167 nan 8.270 nan 0.000 0.434 11 L N -0.065 121.162 121.223 0.007 0.000 2.083 11 L HA -0.163 4.177 4.340 0.000 0.000 0.209 11 L C 2.637 179.511 176.870 0.007 0.000 1.083 11 L CA 1.093 55.937 54.840 0.007 0.000 0.752 11 L CB -0.555 41.505 42.059 0.003 0.000 0.899 11 L HN 0.286 nan 8.230 nan 0.000 0.433 12 A N 0.302 123.125 122.820 0.004 0.000 1.877 12 A HA -0.278 4.042 4.320 0.000 0.000 0.216 12 A C 2.385 179.974 177.584 0.008 0.000 1.186 12 A CA 2.109 54.149 52.037 0.004 0.000 0.620 12 A CB -0.467 18.535 19.000 0.003 0.000 0.822 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 K N -0.290 120.115 120.400 0.009 0.000 2.032 13 K HA -0.100 4.220 4.320 0.000 0.000 0.209 13 K C 1.911 178.519 176.600 0.013 0.000 1.048 13 K CA 1.554 57.847 56.287 0.010 0.000 0.927 13 K CB -0.375 32.131 32.500 0.010 0.000 0.712 13 K HN 0.453 nan 8.250 nan 0.000 0.441 14 L N 0.864 122.096 121.223 0.014 0.000 2.079 14 L HA -0.235 4.105 4.340 0.000 0.000 0.210 14 L C 2.280 179.163 176.870 0.022 0.000 1.081 14 L CA 1.694 56.545 54.840 0.019 0.000 0.752 14 L CB -0.522 41.550 42.059 0.021 0.000 0.896 14 L HN 0.404 nan 8.230 nan 0.000 0.433 15 D N -0.092 120.320 120.400 0.020 0.000 2.117 15 D HA -0.226 4.414 4.640 0.000 0.000 0.198 15 D C 1.976 178.288 176.300 0.019 0.000 0.982 15 D CA 1.277 55.291 54.000 0.022 0.000 0.828 15 D CB -0.084 40.724 40.800 0.014 0.000 0.967 15 D HN 0.183 nan 8.370 nan 0.000 0.464 16 N N -0.432 118.276 118.700 0.014 0.000 2.166 16 N HA -0.177 4.563 4.740 0.000 0.000 0.186 16 N C 1.585 177.101 175.510 0.009 0.000 1.019 16 N CA 0.750 53.807 53.050 0.012 0.000 0.856 16 N CB 0.017 38.511 38.487 0.011 0.000 0.993 16 N HN 0.357 nan 8.380 nan 0.000 0.426 17 Q N -0.025 119.781 119.800 0.010 0.000 2.364 17 Q HA -0.041 4.299 4.340 0.000 0.000 0.207 17 Q C 0.855 176.858 176.000 0.004 0.000 0.970 17 Q CA 0.729 56.536 55.803 0.006 0.000 0.888 17 Q CB -0.143 28.601 28.738 0.010 0.000 0.951 17 Q HN 0.403 nan 8.270 nan 0.000 0.469 18 N N 0.468 119.176 118.700 0.014 0.000 2.521 18 N HA -0.046 4.694 4.740 0.000 0.000 0.188 18 N C -0.419 175.098 175.510 0.011 0.000 1.146 18 N CA -0.051 53.011 53.050 0.020 0.000 0.893 18 N CB 0.416 38.927 38.487 0.041 0.000 0.975 18 N HN 0.129 nan 8.380 nan 0.000 0.451 19 S N -0.516 115.184 115.700 -0.001 0.000 2.586 19 S HA 0.265 4.735 4.470 0.000 0.000 0.274 19 S C 0.288 174.868 174.600 -0.033 0.000 1.281 19 S CA -0.963 57.232 58.200 -0.010 0.000 1.035 19 S CB 2.149 65.344 63.200 -0.008 0.000 0.962 19 S HN 0.177 nan 8.310 nan 0.000 0.512 20 R N 0.552 121.027 120.500 -0.041 0.000 2.822 20 R HA 0.316 4.656 4.340 0.000 0.000 0.277 20 R C -0.703 175.534 176.300 -0.105 0.000 1.102 20 R CA -0.516 55.542 56.100 -0.070 0.000 1.207 20 R CB 0.182 30.445 30.300 -0.062 0.000 1.139 20 R HN 0.623 nan 8.270 nan 0.000 0.557 21 V N 4.687 124.518 119.914 -0.139 0.000 2.479 21 V HA 0.116 4.236 4.120 0.000 0.000 0.281 21 V C -1.619 174.331 176.094 -0.241 0.000 1.031 21 V CA -1.129 61.050 62.300 -0.201 0.000 1.038 21 V CB 0.571 32.272 31.823 -0.203 0.000 0.981 21 V HN 0.831 nan 8.190 nan 0.000 0.478 22 P HA 0.007 nan 4.420 nan 0.000 0.267 22 P C 0.740 177.810 177.300 -0.383 0.000 1.201 22 P CA 0.222 63.086 63.100 -0.393 0.000 0.775 22 P CB 0.769 32.063 31.700 -0.676 0.000 0.854 23 A N 4.009 126.720 122.820 -0.181 0.000 1.873 23 A HA -0.184 4.136 4.320 0.000 0.000 0.218 23 A C 2.081 179.647 177.584 -0.031 0.000 1.193 23 A CA 1.959 53.957 52.037 -0.065 0.000 0.629 23 A CB -1.809 17.214 19.000 0.037 0.000 0.826 23 A HN 0.864 nan 8.150 nan 0.000 0.447 24 W N -0.005 121.294 121.300 -0.003 0.000 2.387 24 W HA -0.081 4.579 4.660 -0.000 0.000 0.272 24 W C 1.218 177.736 176.519 -0.002 0.000 1.224 24 W CA 1.286 58.630 57.345 -0.002 0.000 1.210 24 W CB -1.171 28.289 29.460 -0.001 0.000 1.125 24 W HN 0.142 nan 8.180 nan 0.000 0.572 25 V N 2.140 121.842 119.914 -0.353 0.000 2.548 25 V HA -0.303 3.817 4.120 0.000 0.000 0.249 25 V C 2.711 178.754 176.094 -0.085 0.000 1.055 25 V CA 1.791 63.922 62.300 -0.282 0.000 1.065 25 V CB -0.663 30.842 31.823 -0.531 0.000 0.681 25 V HN 0.051 nan 8.190 nan 0.000 0.462 26 M N -0.451 119.101 119.600 -0.081 0.000 2.175 26 M HA -0.081 4.399 4.480 0.000 0.000 0.264 26 M C 2.149 178.458 176.300 0.015 0.000 1.063 26 M CA 1.786 57.066 55.300 -0.035 0.000 1.119 26 M CB -1.103 31.475 32.600 -0.037 0.000 1.377 26 M HN 0.298 nan 8.290 nan 0.000 0.415 27 L N -0.493 120.762 121.223 0.054 0.000 2.072 27 L HA -0.147 4.193 4.340 0.000 0.000 0.205 27 L C 2.628 179.548 176.870 0.084 0.000 1.079 27 L CA 1.027 55.910 54.840 0.073 0.000 0.752 27 L CB -0.739 41.380 42.059 0.100 0.000 0.906 27 L HN 0.278 nan 8.230 nan 0.000 0.436 28 K N 0.352 120.829 120.400 0.128 0.000 2.026 28 K HA -0.176 4.144 4.320 0.000 0.000 0.208 28 K C 1.982 178.629 176.600 0.079 0.000 1.048 28 K CA 1.967 58.332 56.287 0.129 0.000 0.929 28 K CB -0.044 32.591 32.500 0.225 0.000 0.713 28 K HN 0.388 nan 8.250 nan 0.000 0.439 29 T N -1.501 113.087 114.554 0.056 0.000 3.148 29 T HA 0.002 4.352 4.350 0.000 0.000 0.253 29 T C -0.124 174.590 174.700 0.024 0.000 1.134 29 T CA 0.325 62.445 62.100 0.032 0.000 1.051 29 T CB -0.130 68.745 68.868 0.012 0.000 0.959 29 T HN 0.220 nan 8.240 nan 0.000 0.525 30 D N 1.799 122.216 120.400 0.028 0.000 2.697 30 D HA -0.143 4.497 4.640 0.000 0.000 0.238 30 D C 0.339 176.647 176.300 0.013 0.000 1.152 30 D CA 1.022 55.035 54.000 0.021 0.000 0.666 30 D CB -1.028 39.785 40.800 0.021 0.000 1.037 30 D HN 0.651 nan 8.370 nan 0.000 0.423 36 N N 2.408 120.900 118.700 -0.346 0.000 2.602 36 N HA 0.069 4.809 4.740 0.000 0.000 0.238 36 N C 0.209 175.579 175.510 -0.232 0.000 1.084 36 N CA 0.019 52.898 53.050 -0.286 0.000 0.952 36 N CB 0.410 38.811 38.487 -0.143 0.000 1.244 36 N HN 0.578 nan 8.380 nan 0.000 0.512 37 H N 1.159 120.218 119.070 -0.019 0.000 2.567 37 H HA 0.034 4.590 4.556 0.000 0.000 0.276 37 H C 0.577 175.899 175.328 -0.009 0.000 1.016 37 H CA 0.869 56.909 56.048 -0.014 0.000 1.186 37 H CB 0.584 30.337 29.762 -0.014 0.000 1.351 37 H HN 0.360 nan 8.280 nan 0.000 0.605 38 K N 0.833 121.263 120.400 0.050 0.000 2.455 38 K HA 0.146 4.466 4.320 0.000 0.000 0.206 38 K C -0.057 176.556 176.600 0.023 0.000 1.027 38 K CA -0.242 56.068 56.287 0.038 0.000 1.113 38 K CB 0.725 33.242 32.500 0.029 0.000 0.850 38 K HN 0.181 nan 8.250 nan 0.000 0.503 39 R N 2.053 122.561 120.500 0.014 0.000 2.458 39 R HA 0.050 4.390 4.340 0.000 0.000 0.303 39 R C 0.087 176.408 176.300 0.035 0.000 1.013 39 R CA 0.485 56.595 56.100 0.018 0.000 1.026 39 R CB 0.336 30.639 30.300 0.005 0.000 0.948 39 R HN 0.065 nan 8.270 nan 0.000 0.417 40 R N 2.400 122.931 120.500 0.052 0.000 2.513 40 R HA 0.162 4.502 4.340 0.000 0.000 0.301 40 R C -1.274 175.091 176.300 0.109 0.000 0.968 40 R CA -0.815 55.324 56.100 0.064 0.000 0.872 40 R CB 1.093 31.422 30.300 0.049 0.000 1.177 40 R HN 0.568 nan 8.270 nan 0.000 0.444 41 H N 4.259 123.311 119.070 -0.029 0.000 2.467 41 H HA 0.129 4.685 4.556 -0.000 0.000 0.331 41 H C 0.907 176.196 175.328 -0.066 0.000 1.120 41 H CA -0.524 55.478 56.048 -0.078 0.000 1.270 41 H CB 0.697 30.334 29.762 -0.208 0.000 1.466 41 H HN 0.727 nan 8.280 nan 0.000 0.504 42 W N 4.423 125.410 121.300 -0.522 0.000 2.374 42 W HA -0.107 4.553 4.660 0.000 0.000 0.288 42 W C 1.114 177.473 176.519 -0.268 0.000 1.218 42 W CA 0.743 57.883 57.345 -0.341 0.000 1.245 42 W CB -0.294 28.973 29.460 -0.322 0.000 1.126 42 W HN 0.548 nan 8.180 nan 0.000 0.545 43 R N 0.256 120.023 120.500 -1.222 0.000 2.051 43 R HA 0.025 4.365 4.340 0.000 0.000 0.218 43 R C 2.726 178.853 176.300 -0.287 0.000 1.188 43 R CA 0.300 55.902 56.100 -0.829 0.000 0.992 43 R CB -0.278 29.227 30.300 -1.326 0.000 0.883 43 R HN -0.236 nan 8.270 nan 0.000 0.444 44 R N 0.908 121.343 120.500 -0.109 0.000 2.127 44 R HA 0.015 4.355 4.340 0.000 0.000 0.238 44 R C 0.312 176.590 176.300 -0.036 0.000 1.134 44 R CA 0.899 56.969 56.100 -0.049 0.000 0.975 44 R CB -0.578 29.699 30.300 -0.039 0.000 0.865 44 R HN 0.328 nan 8.270 nan 0.000 0.447 45 N N 0.474 119.159 118.700 -0.024 0.000 2.518 45 N HA 0.092 4.832 4.740 0.000 0.000 0.284 45 N C -0.988 174.521 175.510 -0.003 0.000 1.230 45 N CA -0.369 52.678 53.050 -0.005 0.000 0.941 45 N CB 1.422 39.919 38.487 0.017 0.000 1.219 45 N HN -0.023 nan 8.380 nan 0.000 0.560 46 D N 0.423 120.828 120.400 0.008 0.000 2.696 46 D HA 0.175 4.815 4.640 0.000 0.000 0.251 46 D C -0.455 175.857 176.300 0.019 0.000 1.188 46 D CA -0.249 53.760 54.000 0.015 0.000 0.876 46 D CB 1.701 42.507 40.800 0.010 0.000 1.334 46 D HN 0.530 nan 8.370 nan 0.000 0.540 47 T N 1.143 115.712 114.554 0.025 0.000 2.810 47 T HA 0.310 4.660 4.350 0.000 0.000 0.277 47 T C 0.421 175.132 174.700 0.018 0.000 0.973 47 T CA -0.572 61.541 62.100 0.023 0.000 0.949 47 T CB 1.286 70.170 68.868 0.027 0.000 1.075 47 T HN 0.160 nan 8.240 nan 0.000 0.537 48 D N 0.529 120.939 120.400 0.016 0.000 2.398 48 D HA 0.417 5.057 4.640 0.000 0.000 0.247 48 D C 0.420 176.727 176.300 0.012 0.000 1.227 48 D CA 0.224 54.232 54.000 0.013 0.000 0.980 48 D CB 0.092 40.899 40.800 0.011 0.000 1.106 48 D HN 0.865 nan 8.370 nan 0.000 0.493 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 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440