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 3ofx_1_U DATA FIRST_RESID 3 DATA SEQUENCE IKVRENEPFD VALRRFKRSC EKAGVLAEVR RREFYEKPTT ERKRAKASAV DATA SEQUENCE K 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.913 176.117 -0.340 0.000 1.063 3 I CA 0.000 60.955 61.300 -0.576 0.000 1.566 3 I CB 0.000 37.800 38.000 -0.333 0.000 1.214 4 K N 4.121 124.377 120.400 -0.240 0.000 2.098 4 K HA 0.720 5.040 4.320 0.000 0.000 0.258 4 K C -0.373 176.207 176.600 -0.033 0.000 0.973 4 K CA -0.593 55.633 56.287 -0.102 0.000 0.898 4 K CB 1.832 34.291 32.500 -0.068 0.000 1.057 4 K HN 0.166 nan 8.250 nan 0.000 0.447 5 V N -1.479 118.434 119.914 -0.003 0.000 2.841 5 V HA 0.669 4.789 4.120 0.000 0.000 0.310 5 V C -1.068 175.023 176.094 -0.005 0.000 1.090 5 V CA -1.069 61.242 62.300 0.018 0.000 0.930 5 V CB 1.868 33.715 31.823 0.041 0.000 1.014 5 V HN 0.797 nan 8.190 nan 0.000 0.425 6 R N 2.418 122.900 120.500 -0.031 0.000 2.521 6 R HA 0.476 4.816 4.340 0.000 0.000 0.295 6 R C -1.090 175.126 176.300 -0.140 0.000 1.183 6 R CA -0.564 55.507 56.100 -0.047 0.000 0.957 6 R CB 2.041 32.326 30.300 -0.025 0.000 1.171 6 R HN 0.792 nan 8.270 nan 0.000 0.494 7 E N 2.185 122.227 120.200 -0.263 0.000 2.283 7 E HA 0.163 4.513 4.350 0.000 0.000 0.278 7 E C 0.078 176.293 176.600 -0.641 0.000 1.027 7 E CA -0.193 55.775 56.400 -0.720 0.000 0.843 7 E CB 1.646 30.421 29.700 -1.542 0.000 1.062 7 E HN 0.484 nan 8.360 nan 0.000 0.401 8 N N 1.863 120.272 118.700 -0.485 0.000 2.031 8 N HA -0.098 4.642 4.740 0.000 0.000 0.226 8 N C 1.373 176.992 175.510 0.183 0.000 1.175 8 N CA 0.366 53.351 53.050 -0.108 0.000 0.987 8 N CB 0.229 38.675 38.487 -0.069 0.000 1.230 8 N HN 0.507 nan 8.380 nan 0.000 0.452 9 E N 0.837 121.145 120.200 0.180 0.000 2.038 9 E HA 0.100 4.450 4.350 0.000 0.000 0.190 9 E C -1.720 175.086 176.600 0.343 0.000 0.967 9 E CA 0.229 56.772 56.400 0.238 0.000 0.816 9 E CB -1.345 28.424 29.700 0.116 0.000 0.784 9 E HN 0.337 nan 8.360 nan 0.000 0.456 10 P HA 0.285 nan 4.420 nan 0.000 0.293 10 P C -0.664 176.956 177.300 0.532 0.000 1.300 10 P CA -0.228 63.038 63.100 0.276 0.000 0.792 10 P CB 0.329 32.115 31.700 0.144 0.000 0.925 11 F N -0.254 119.699 119.950 0.005 0.000 2.907 11 F HA 0.235 4.762 4.527 0.000 0.000 0.308 11 F C -1.167 174.636 175.800 0.006 0.000 0.829 11 F CA -0.681 57.322 58.000 0.006 0.000 0.859 11 F CB -0.334 38.670 39.000 0.007 0.000 3.497 11 F HN 0.282 nan 8.300 nan 0.000 0.255 12 D N -0.569 119.687 120.400 -0.240 0.000 4.057 12 D HA 0.003 4.643 4.640 0.000 0.000 0.373 12 D C -0.513 175.775 176.300 -0.019 0.000 0.400 12 D CA 0.816 54.610 54.000 -0.344 0.000 0.785 12 D CB 0.180 40.817 40.800 -0.271 0.000 1.546 12 D HN 0.506 nan 8.370 nan 0.000 0.160 13 V N 1.023 120.988 119.914 0.084 0.000 3.264 13 V HA 0.611 4.731 4.120 0.000 0.000 0.304 13 V C 1.571 177.755 176.094 0.151 0.000 1.086 13 V CA 0.920 63.275 62.300 0.092 0.000 1.090 13 V CB 1.534 33.400 31.823 0.072 0.000 1.112 13 V HN 0.226 nan 8.190 nan 0.000 0.472 14 A N 3.122 126.005 122.820 0.104 0.000 1.832 14 A HA 0.079 4.399 4.320 0.000 0.000 0.214 14 A C 1.202 178.841 177.584 0.092 0.000 1.204 14 A CA 1.578 53.676 52.037 0.103 0.000 0.606 14 A CB -0.753 18.290 19.000 0.071 0.000 0.849 14 A HN 1.450 nan 8.150 nan 0.000 0.445 15 L N -2.266 118.999 121.223 0.070 0.000 4.040 15 L HA -0.192 4.148 4.340 0.000 0.000 0.410 15 L C 0.705 177.607 176.870 0.052 0.000 1.187 15 L CA 0.962 55.834 54.840 0.052 0.000 0.956 15 L CB -1.980 40.107 42.059 0.047 0.000 2.022 15 L HN 0.553 nan 8.230 nan 0.000 0.897 16 R N 0.790 121.331 120.500 0.067 0.000 3.785 16 R HA 0.297 4.637 4.340 0.000 0.000 0.255 16 R C 1.127 177.488 176.300 0.101 0.000 1.485 16 R CA -0.469 55.689 56.100 0.097 0.000 1.555 16 R CB 0.149 30.506 30.300 0.095 0.000 1.362 16 R HN 0.296 nan 8.270 nan 0.000 0.702 17 R N 0.808 121.355 120.500 0.077 0.000 2.328 17 R HA -0.039 4.301 4.340 0.000 0.000 0.206 17 R C 0.977 177.349 176.300 0.120 0.000 0.990 17 R CA 0.437 56.577 56.100 0.066 0.000 1.085 17 R CB 0.028 30.339 30.300 0.019 0.000 0.998 17 R HN 0.508 nan 8.270 nan 0.000 0.484 18 F N 1.346 121.294 119.950 -0.004 0.000 2.259 18 F HA -0.133 4.394 4.527 0.000 0.000 0.298 18 F C 1.665 177.463 175.800 -0.004 0.000 1.088 18 F CA 0.718 58.715 58.000 -0.006 0.000 1.358 18 F CB 0.398 39.392 39.000 -0.009 0.000 1.040 18 F HN -0.098 nan 8.300 nan 0.000 0.505 19 K N 0.298 120.827 120.400 0.214 0.000 2.305 19 K HA 0.020 4.340 4.320 0.000 0.000 0.199 19 K C 1.282 177.933 176.600 0.086 0.000 1.047 19 K CA 0.477 56.819 56.287 0.092 0.000 0.976 19 K CB -0.303 32.222 32.500 0.042 0.000 0.765 19 K HN 0.262 nan 8.250 nan 0.000 0.474 20 R N 0.462 121.020 120.500 0.097 0.000 2.325 20 R HA 0.088 4.428 4.340 0.000 0.000 0.214 20 R C 1.496 177.838 176.300 0.070 0.000 0.961 20 R CA 0.236 56.375 56.100 0.065 0.000 1.086 20 R CB -0.142 30.188 30.300 0.050 0.000 1.037 20 R HN 0.052 nan 8.270 nan 0.000 0.493 21 S N -1.471 114.297 115.700 0.113 0.000 2.524 21 S HA 0.098 4.568 4.470 0.000 0.000 0.222 21 S C 1.066 175.726 174.600 0.101 0.000 1.040 21 S CA 0.109 58.378 58.200 0.114 0.000 0.915 21 S CB 0.374 63.685 63.200 0.185 0.000 0.831 21 S HN 0.417 nan 8.310 nan 0.000 0.492 22 C N -0.412 118.941 119.300 0.090 0.000 3.292 22 C HA 0.390 4.850 4.460 0.000 0.000 0.171 22 C C 1.271 176.276 174.990 0.024 0.000 2.630 22 C CA -0.584 58.466 59.018 0.053 0.000 0.971 22 C CB -0.717 27.058 27.740 0.058 0.000 1.277 22 C HN 0.454 nan 8.230 nan 0.000 0.698 23 E N 1.495 121.700 120.200 0.008 0.000 4.510 23 E HA 0.021 4.371 4.350 0.000 0.000 0.543 23 E C 0.415 177.017 176.600 0.004 0.000 1.470 23 E CA 0.599 56.995 56.400 -0.006 0.000 3.557 23 E CB -0.084 29.600 29.700 -0.028 0.000 1.518 23 E HN 0.417 nan 8.360 nan 0.000 0.505 24 K N -1.209 119.190 120.400 -0.001 0.000 2.020 24 K HA -0.378 3.942 4.320 0.000 0.000 0.142 24 K C 1.241 177.847 176.600 0.009 0.000 1.458 24 K CA 1.136 57.426 56.287 0.006 0.000 0.544 24 K CB -1.231 31.276 32.500 0.011 0.000 0.566 24 K HN 0.533 nan 8.250 nan 0.000 0.927 25 A N 0.501 123.329 122.820 0.014 0.000 2.042 25 A HA -0.158 4.162 4.320 0.000 0.000 0.222 25 A C 2.095 179.688 177.584 0.014 0.000 1.167 25 A CA 2.975 55.021 52.037 0.016 0.000 0.649 25 A CB -1.210 17.800 19.000 0.018 0.000 0.809 25 A HN 0.803 nan 8.150 nan 0.000 0.457 26 G N -0.527 108.280 108.800 0.012 0.000 2.639 26 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 26 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 26 G C 1.402 176.302 174.900 -0.000 0.000 1.267 26 G CA 1.967 47.071 45.100 0.007 0.000 0.801 26 G HN 0.572 nan 8.290 nan 0.000 0.592 27 V N 0.297 120.210 119.914 -0.002 0.000 2.992 27 V HA 0.214 4.334 4.120 0.000 0.000 0.250 27 V C 2.709 178.805 176.094 0.003 0.000 1.090 27 V CA 0.385 62.681 62.300 -0.007 0.000 1.101 27 V CB -0.105 31.711 31.823 -0.012 0.000 0.743 27 V HN 0.268 nan 8.190 nan 0.000 0.468 28 L N 0.737 121.964 121.223 0.006 0.000 2.056 28 L HA -0.048 4.292 4.340 0.000 0.000 0.207 28 L C 2.585 179.469 176.870 0.022 0.000 1.078 28 L CA 1.581 56.428 54.840 0.012 0.000 0.749 28 L CB -0.434 41.630 42.059 0.009 0.000 0.901 28 L HN 0.387 nan 8.230 nan 0.000 0.433 29 A N -1.069 121.767 122.820 0.025 0.000 2.206 29 A HA -0.155 4.165 4.320 0.000 0.000 0.211 29 A C 2.106 179.724 177.584 0.058 0.000 1.158 29 A CA 0.975 53.035 52.037 0.038 0.000 0.761 29 A CB -0.271 18.750 19.000 0.034 0.000 0.801 29 A HN 0.491 nan 8.150 nan 0.000 0.473 30 E N -0.040 120.188 120.200 0.046 0.000 2.022 30 E HA -0.031 4.319 4.350 0.000 0.000 0.190 30 E C -0.034 176.624 176.600 0.096 0.000 0.973 30 E CA 0.961 57.395 56.400 0.057 0.000 0.816 30 E CB 0.069 29.765 29.700 -0.007 0.000 0.781 30 E HN 0.198 nan 8.360 nan 0.000 0.456 31 V N 2.813 122.761 119.914 0.058 0.000 1.956 31 V HA 0.099 4.219 4.120 0.000 0.000 0.248 31 V C 0.918 177.050 176.094 0.064 0.000 1.615 31 V CA 0.706 63.045 62.300 0.065 0.000 1.558 31 V CB -0.691 31.151 31.823 0.032 0.000 1.529 31 V HN 0.258 nan 8.190 nan 0.000 0.505 32 R N 1.529 122.080 120.500 0.084 0.000 2.518 32 R HA 0.332 4.672 4.340 0.000 0.000 0.419 32 R C 0.599 176.928 176.300 0.049 0.000 0.902 32 R CA -0.169 55.965 56.100 0.057 0.000 1.146 32 R CB 0.507 30.835 30.300 0.047 0.000 1.652 32 R HN 0.544 nan 8.270 nan 0.000 0.555 33 R N -0.149 120.388 120.500 0.061 0.000 3.853 33 R HA 0.366 4.706 4.340 0.000 0.000 0.253 33 R C -0.852 175.449 176.300 0.002 0.000 1.046 33 R CA -0.733 55.373 56.100 0.011 0.000 0.856 33 R CB 0.890 31.169 30.300 -0.035 0.000 1.667 33 R HN 0.032 nan 8.270 nan 0.000 0.400 34 R N 1.672 122.122 120.500 -0.082 0.000 2.740 34 R HA -0.069 4.271 4.340 0.000 0.000 0.263 34 R C 1.081 177.392 176.300 0.017 0.000 0.997 34 R CA 0.127 56.180 56.100 -0.079 0.000 1.108 34 R CB 0.248 30.436 30.300 -0.187 0.000 0.969 34 R HN 0.537 nan 8.270 nan 0.000 0.431 35 E N 1.153 121.406 120.200 0.089 0.000 2.233 35 E HA -0.262 4.088 4.350 0.000 0.000 0.199 35 E C 0.395 177.189 176.600 0.323 0.000 1.004 35 E CA 1.551 58.064 56.400 0.189 0.000 0.819 35 E CB -0.111 29.740 29.700 0.251 0.000 0.738 35 E HN 0.566 nan 8.360 nan 0.000 0.478 36 F N -2.594 117.406 119.950 0.085 0.000 2.540 36 F HA -0.515 4.012 4.527 0.000 0.000 0.731 36 F C 1.378 177.280 175.800 0.170 0.000 0.485 36 F CA 2.141 60.191 58.000 0.083 0.000 0.739 36 F CB -1.302 37.722 39.000 0.039 0.000 1.605 36 F HN 0.196 nan 8.300 nan 0.000 0.273 37 Y N -0.931 119.514 120.300 0.241 0.000 2.837 37 Y HA -0.456 4.094 4.550 0.000 0.000 0.470 37 Y C 1.231 177.192 175.900 0.103 0.000 1.162 37 Y CA 1.800 59.973 58.100 0.121 0.000 2.664 37 Y CB -1.321 37.185 38.460 0.076 0.000 1.182 37 Y HN 0.285 nan 8.280 nan 0.000 0.621 38 E N 1.319 121.777 120.200 0.430 0.000 2.304 38 E HA 0.180 4.530 4.350 0.000 0.000 0.212 38 E C 0.617 177.325 176.600 0.179 0.000 1.185 38 E CA 0.299 56.846 56.400 0.244 0.000 1.326 38 E CB 0.317 30.117 29.700 0.167 0.000 1.283 38 E HN 0.320 nan 8.360 nan 0.000 0.440 39 K N -0.253 120.288 120.400 0.235 0.000 2.225 39 K HA 0.133 4.453 4.320 0.000 0.000 0.204 39 K C -1.114 175.620 176.600 0.225 0.000 1.047 39 K CA 0.125 56.560 56.287 0.246 0.000 0.970 39 K CB -0.010 32.717 32.500 0.378 0.000 0.939 39 K HN 0.082 nan 8.250 nan 0.000 0.472 40 P HA -0.159 nan 4.420 nan 0.000 0.226 40 P C 0.646 177.972 177.300 0.044 0.000 1.146 40 P CA 1.311 64.440 63.100 0.048 0.000 0.773 40 P CB -0.222 31.439 31.700 -0.064 0.000 0.772 41 T N -3.425 111.172 114.554 0.073 0.000 2.929 41 T HA -0.114 4.236 4.350 0.000 0.000 0.271 41 T C 1.765 176.495 174.700 0.050 0.000 1.085 41 T CA 1.926 64.060 62.100 0.056 0.000 1.125 41 T CB -1.197 67.712 68.868 0.068 0.000 0.874 41 T HN 0.281 nan 8.240 nan 0.000 0.494 42 T N -1.251 113.342 114.554 0.066 0.000 2.999 42 T HA 0.246 4.596 4.350 0.000 0.000 0.247 42 T C 1.753 176.487 174.700 0.057 0.000 1.012 42 T CA 0.056 62.191 62.100 0.057 0.000 1.048 42 T CB -0.013 68.892 68.868 0.062 0.000 1.020 42 T HN 0.351 nan 8.240 nan 0.000 0.478 43 E N 0.960 121.205 120.200 0.076 0.000 2.015 43 E HA -0.021 4.329 4.350 0.000 0.000 0.191 43 E C 2.143 178.753 176.600 0.017 0.000 0.991 43 E CA 0.924 57.362 56.400 0.063 0.000 0.802 43 E CB 0.017 29.771 29.700 0.089 0.000 0.759 43 E HN 0.249 nan 8.360 nan 0.000 0.447 44 R N 0.590 121.087 120.500 -0.006 0.000 2.323 44 R HA -0.008 4.332 4.340 0.000 0.000 0.198 44 R C 1.687 177.985 176.300 -0.005 0.000 0.988 44 R CA 0.488 56.576 56.100 -0.020 0.000 1.041 44 R CB 0.042 30.317 30.300 -0.042 0.000 0.926 44 R HN -0.067 nan 8.270 nan 0.000 0.476 45 K N 0.107 120.513 120.400 0.009 0.000 2.137 45 K HA 0.048 4.368 4.320 0.000 0.000 0.202 45 K C 1.565 178.171 176.600 0.011 0.000 1.052 45 K CA 0.990 57.284 56.287 0.011 0.000 0.961 45 K CB 0.239 32.750 32.500 0.019 0.000 0.741 45 K HN -0.093 nan 8.250 nan 0.000 0.452 46 R N -0.554 119.955 120.500 0.014 0.000 2.359 46 R HA 0.272 4.612 4.340 0.000 0.000 0.231 46 R C 0.481 176.786 176.300 0.009 0.000 0.913 46 R CA 0.411 56.519 56.100 0.013 0.000 1.075 46 R CB 0.266 30.577 30.300 0.018 0.000 1.087 46 R HN 0.161 nan 8.270 nan 0.000 0.515 47 A N -0.097 122.726 122.820 0.005 0.000 2.302 47 A HA 0.107 4.427 4.320 0.000 0.000 0.219 47 A C 1.409 178.992 177.584 -0.002 0.000 1.243 47 A CA 0.351 52.387 52.037 -0.001 0.000 0.856 47 A CB 0.124 19.119 19.000 -0.008 0.000 0.893 47 A HN 0.186 nan 8.150 nan 0.000 0.491 48 K N -2.123 118.277 120.400 0.000 0.000 2.574 48 K HA 0.416 4.736 4.320 0.000 0.000 0.215 48 K C 1.568 178.169 176.600 0.002 0.000 1.485 48 K CA 0.872 57.159 56.287 -0.000 0.000 1.006 48 K CB 0.113 32.612 32.500 -0.002 0.000 1.254 48 K HN 0.161 nan 8.250 nan 0.000 0.580 49 A N -0.004 122.818 122.820 0.004 0.000 1.970 49 A HA 0.027 4.347 4.320 0.000 0.000 0.216 49 A C 1.627 179.214 177.584 0.004 0.000 1.170 49 A CA 1.603 53.643 52.037 0.005 0.000 0.645 49 A CB -0.251 18.753 19.000 0.006 0.000 0.816 49 A HN 0.181 nan 8.150 nan 0.000 0.447 50 S N -0.407 115.296 115.700 0.005 0.000 2.558 50 S HA 0.345 4.815 4.470 0.000 0.000 0.217 50 S C 0.983 175.585 174.600 0.003 0.000 0.975 50 S CA 0.480 58.682 58.200 0.005 0.000 0.912 50 S CB 0.147 63.351 63.200 0.006 0.000 0.776 50 S HN 0.682 nan 8.310 nan 0.000 0.526 51 A N 0.873 123.694 122.820 0.002 0.000 3.219 51 A HA 0.701 5.021 4.320 0.000 0.000 0.314 51 A C 0.353 177.937 177.584 -0.000 0.000 1.081 51 A CA -0.393 51.644 52.037 0.000 0.000 0.995 51 A CB 0.077 19.076 19.000 -0.002 0.000 1.067 51 A HN 0.208 nan 8.150 nan 0.000 0.533 52 V N -0.622 119.292 119.914 0.001 0.000 5.036 52 V HA 0.476 4.596 4.120 0.000 0.000 0.136 52 V C -0.448 175.646 176.094 0.001 0.000 1.061 52 V CA 0.489 62.789 62.300 0.001 0.000 1.300 52 V CB 0.676 32.499 31.823 0.001 0.000 1.903 52 V HN 0.333 nan 8.190 nan 0.000 0.543 53 K N 0.000 120.401 120.400 0.001 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.288 56.287 0.001 0.000 0.838 53 K CB 0.000 32.501 32.500 0.001 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543