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 3oar_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 0.000 176.218 176.117 0.169 0.000 1.063 3 I CA 0.000 61.386 61.300 0.144 0.000 1.566 3 I CB 0.000 38.129 38.000 0.215 0.000 1.214 4 K N 0.824 121.282 120.400 0.096 0.000 5.551 4 K HA -0.110 4.210 4.320 -0.000 0.000 0.637 4 K C -1.504 175.126 176.600 0.051 0.000 1.964 4 K CA 0.725 57.054 56.287 0.070 0.000 1.444 4 K CB -1.604 30.936 32.500 0.066 0.000 1.845 4 K HN 0.266 nan 8.250 nan 0.000 0.279 5 V N 3.866 123.793 119.914 0.021 0.000 2.733 5 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 5 V C 0.861 176.957 176.094 0.005 0.000 1.084 5 V CA -0.918 61.377 62.300 -0.009 0.000 0.905 5 V CB 1.786 33.595 31.823 -0.023 0.000 1.010 5 V HN 0.855 nan 8.190 nan 0.000 0.424 6 R N 1.224 121.727 120.500 0.005 0.000 2.055 6 R HA 0.387 4.727 4.340 -0.000 0.000 0.190 6 R C -0.511 175.806 176.300 0.028 0.000 1.443 6 R CA -0.225 55.882 56.100 0.010 0.000 1.188 6 R CB 0.201 30.504 30.300 0.006 0.000 1.068 6 R HN 0.779 nan 8.270 nan 0.000 0.475 7 E N 1.882 122.112 120.200 0.050 0.000 4.395 7 E HA -0.220 4.130 4.350 -0.000 0.000 0.190 7 E C -0.857 175.752 176.600 0.016 0.000 1.926 7 E CA 0.094 56.572 56.400 0.130 0.000 1.001 7 E CB -0.639 29.240 29.700 0.298 0.000 1.026 7 E HN 0.279 nan 8.360 nan 0.000 0.337 8 N N 1.965 120.656 118.700 -0.015 0.000 2.224 8 N HA 0.048 4.788 4.740 -0.000 0.000 0.265 8 N C -0.108 175.215 175.510 -0.313 0.000 1.278 8 N CA 1.139 54.119 53.050 -0.116 0.000 0.924 8 N CB 0.453 38.909 38.487 -0.051 0.000 1.006 8 N HN 0.506 nan 8.380 nan 0.000 0.452 9 E N -2.302 117.755 120.200 -0.239 0.000 6.260 9 E HA -0.180 4.170 4.350 -0.000 0.000 0.174 9 E C -2.590 173.710 176.600 -0.500 0.000 1.475 9 E CA 0.794 57.019 56.400 -0.292 0.000 2.515 9 E CB -1.383 28.219 29.700 -0.165 0.000 1.897 9 E HN 0.589 nan 8.360 nan 0.000 0.457 10 P HA 0.667 nan 4.420 nan 0.000 0.307 10 P C -1.285 175.810 177.300 -0.342 0.000 1.417 10 P CA -0.477 62.392 63.100 -0.385 0.000 0.973 10 P CB 0.561 32.178 31.700 -0.139 0.000 1.048 11 F N -1.361 118.581 119.950 -0.012 0.000 2.892 11 F HA 0.286 4.813 4.527 -0.000 0.000 0.334 11 F C -1.773 174.019 175.800 -0.014 0.000 1.131 11 F CA -1.303 56.689 58.000 -0.013 0.000 0.896 11 F CB -0.101 38.891 39.000 -0.015 0.000 1.396 11 F HN 0.189 nan 8.300 nan 0.000 0.458 12 D N 1.525 122.115 120.400 0.317 0.000 2.886 12 D HA 0.346 4.986 4.640 -0.000 0.000 0.355 12 D C -1.327 175.060 176.300 0.146 0.000 1.274 12 D CA -0.088 54.035 54.000 0.205 0.000 0.836 12 D CB 1.033 41.890 40.800 0.095 0.000 1.109 12 D HN 0.721 nan 8.370 nan 0.000 0.488 13 V N 1.226 121.231 119.914 0.152 0.000 2.432 13 V HA 0.599 4.719 4.120 -0.000 0.000 0.271 13 V C 1.156 177.262 176.094 0.021 0.000 1.046 13 V CA 0.237 62.536 62.300 -0.001 0.000 0.945 13 V CB 0.829 32.549 31.823 -0.171 0.000 0.992 13 V HN 0.382 nan 8.190 nan 0.000 0.471 14 A N 6.906 129.730 122.820 0.008 0.000 1.874 14 A HA 0.204 4.524 4.320 -0.000 0.000 0.214 14 A C 1.075 178.647 177.584 -0.021 0.000 1.189 14 A CA 0.870 52.911 52.037 0.007 0.000 0.615 14 A CB -0.730 18.275 19.000 0.009 0.000 0.830 14 A HN 2.092 nan 8.150 nan 0.000 0.443 15 L N -1.887 119.315 121.223 -0.035 0.000 3.913 15 L HA -0.156 4.184 4.340 -0.000 0.000 0.544 15 L C -0.394 176.450 176.870 -0.042 0.000 1.002 15 L CA 0.921 55.732 54.840 -0.049 0.000 1.008 15 L CB -0.834 41.174 42.059 -0.086 0.000 0.760 15 L HN 0.252 nan 8.230 nan 0.000 0.846 16 R N 2.349 122.841 120.500 -0.013 0.000 2.886 16 R HA 0.387 4.727 4.340 -0.000 0.000 0.306 16 R C 1.022 177.354 176.300 0.054 0.000 1.300 16 R CA -0.419 55.691 56.100 0.017 0.000 1.441 16 R CB 0.118 30.436 30.300 0.030 0.000 1.328 16 R HN 0.759 nan 8.270 nan 0.000 0.629 17 R N -0.497 120.032 120.500 0.050 0.000 2.152 17 R HA 0.064 4.404 4.340 -0.000 0.000 0.232 17 R C 1.123 177.563 176.300 0.234 0.000 1.117 17 R CA 1.313 57.475 56.100 0.104 0.000 0.981 17 R CB -0.347 30.004 30.300 0.084 0.000 0.870 17 R HN 0.390 nan 8.270 nan 0.000 0.451 18 F N 0.656 120.603 119.950 -0.005 0.000 2.269 18 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 18 F C 1.828 177.626 175.800 -0.004 0.000 1.082 18 F CA 0.401 58.399 58.000 -0.003 0.000 1.360 18 F CB 0.147 39.146 39.000 -0.001 0.000 1.041 18 F HN -0.043 nan 8.300 nan 0.000 0.512 19 K N 0.407 120.908 120.400 0.167 0.000 2.025 19 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 19 K C 1.557 178.185 176.600 0.047 0.000 1.049 19 K CA 0.984 57.316 56.287 0.076 0.000 0.933 19 K CB -0.594 31.941 32.500 0.058 0.000 0.714 19 K HN 0.145 nan 8.250 nan 0.000 0.438 20 R N 0.655 121.191 120.500 0.060 0.000 2.343 20 R HA 0.047 4.387 4.340 -0.000 0.000 0.202 20 R C 1.504 177.824 176.300 0.033 0.000 1.023 20 R CA 0.302 56.426 56.100 0.039 0.000 1.084 20 R CB -0.638 29.687 30.300 0.041 0.000 0.956 20 R HN 0.106 nan 8.270 nan 0.000 0.478 21 S N -1.860 113.855 115.700 0.026 0.000 2.649 21 S HA 0.196 4.666 4.470 -0.000 0.000 0.246 21 S C 0.640 175.185 174.600 -0.093 0.000 1.057 21 S CA -0.204 57.984 58.200 -0.021 0.000 1.051 21 S CB 0.337 63.538 63.200 0.001 0.000 1.018 21 S HN 0.377 nan 8.310 nan 0.000 0.569 22 C N -0.091 119.160 119.300 -0.083 0.000 4.124 22 C HA 0.417 4.877 4.460 -0.000 0.000 0.181 22 C C 1.464 176.419 174.990 -0.059 0.000 4.040 22 C CA -0.491 58.466 59.018 -0.101 0.000 1.505 22 C CB -0.429 27.209 27.740 -0.171 0.000 4.112 22 C HN 0.497 nan 8.230 nan 0.000 0.460 23 E N 1.267 121.434 120.200 -0.055 0.000 2.148 23 E HA -0.010 4.340 4.350 -0.000 0.000 0.259 23 E C 0.526 177.113 176.600 -0.021 0.000 0.874 23 E CA 1.567 57.946 56.400 -0.035 0.000 1.367 23 E CB -0.211 29.472 29.700 -0.029 0.000 0.891 23 E HN 0.460 nan 8.360 nan 0.000 0.598 24 K N -0.951 119.444 120.400 -0.009 0.000 1.888 24 K HA -0.337 3.983 4.320 -0.000 0.000 0.330 24 K C 0.726 177.320 176.600 -0.010 0.000 1.719 24 K CA 1.723 58.009 56.287 -0.002 0.000 0.669 24 K CB -1.533 30.971 32.500 0.006 0.000 0.941 24 K HN 0.354 nan 8.250 nan 0.000 0.795 25 A N 0.170 122.985 122.820 -0.008 0.000 1.933 25 A HA 0.044 4.364 4.320 -0.000 0.000 0.218 25 A C 2.325 179.897 177.584 -0.021 0.000 1.175 25 A CA 2.770 54.799 52.037 -0.013 0.000 0.628 25 A CB -1.441 17.554 19.000 -0.007 0.000 0.814 25 A HN 1.133 nan 8.150 nan 0.000 0.444 26 G N 0.030 108.819 108.800 -0.018 0.000 2.839 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 26 G C 1.319 176.197 174.900 -0.037 0.000 1.271 26 G CA 2.280 47.366 45.100 -0.024 0.000 0.789 26 G HN 0.756 nan 8.290 nan 0.000 0.659 27 V N 0.882 120.772 119.914 -0.039 0.000 3.510 27 V HA 0.221 4.341 4.120 -0.000 0.000 0.270 27 V C 2.142 178.204 176.094 -0.053 0.000 1.201 27 V CA 0.989 63.260 62.300 -0.049 0.000 1.166 27 V CB -0.226 31.569 31.823 -0.046 0.000 0.825 27 V HN 0.392 nan 8.190 nan 0.000 0.484 28 L N 0.177 121.374 121.223 -0.045 0.000 2.356 28 L HA 0.285 4.625 4.340 -0.000 0.000 0.193 28 L C 2.596 179.435 176.870 -0.051 0.000 1.087 28 L CA 1.173 55.986 54.840 -0.044 0.000 0.817 28 L CB -0.374 41.668 42.059 -0.030 0.000 1.035 28 L HN 0.227 nan 8.230 nan 0.000 0.482 29 A N 0.094 122.889 122.820 -0.043 0.000 1.958 29 A HA -0.308 4.012 4.320 -0.000 0.000 0.221 29 A C 1.942 179.480 177.584 -0.077 0.000 1.178 29 A CA 2.168 54.178 52.037 -0.044 0.000 0.642 29 A CB -0.709 18.275 19.000 -0.028 0.000 0.816 29 A HN 0.605 nan 8.150 nan 0.000 0.453 30 E N -0.523 119.620 120.200 -0.095 0.000 2.019 30 E HA -0.188 4.162 4.350 -0.000 0.000 0.208 30 E C 2.047 178.524 176.600 -0.205 0.000 1.030 30 E CA 1.913 58.216 56.400 -0.161 0.000 0.856 30 E CB -0.387 29.232 29.700 -0.136 0.000 0.781 30 E HN 0.410 nan 8.360 nan 0.000 0.471 31 V N 0.573 120.396 119.914 -0.151 0.000 2.231 31 V HA -0.330 3.790 4.120 -0.000 0.000 0.239 31 V C 2.133 178.158 176.094 -0.116 0.000 1.035 31 V CA 1.836 64.053 62.300 -0.138 0.000 0.989 31 V CB -0.840 30.926 31.823 -0.094 0.000 0.636 31 V HN 0.475 nan 8.190 nan 0.000 0.457 32 R N 0.405 120.859 120.500 -0.077 0.000 3.578 32 R HA -0.301 4.039 4.340 -0.000 0.000 0.449 32 R C 1.165 177.438 176.300 -0.045 0.000 0.525 32 R CA 2.666 58.734 56.100 -0.052 0.000 0.417 32 R CB -1.021 29.252 30.300 -0.045 0.000 0.599 32 R HN 0.591 nan 8.270 nan 0.000 0.268 33 R N 1.183 121.656 120.500 -0.046 0.000 2.664 33 R HA 0.339 4.679 4.340 -0.000 0.000 0.286 33 R C -0.587 175.702 176.300 -0.018 0.000 0.967 33 R CA 0.055 56.145 56.100 -0.017 0.000 0.933 33 R CB 1.039 31.346 30.300 0.012 0.000 1.146 33 R HN 0.499 nan 8.270 nan 0.000 0.468 34 R N 2.003 122.514 120.500 0.018 0.000 1.138 34 R HA -0.259 4.081 4.340 -0.000 0.000 0.413 34 R C -0.216 176.123 176.300 0.066 0.000 1.362 34 R CA 1.075 57.215 56.100 0.067 0.000 1.394 34 R CB -0.050 30.333 30.300 0.139 0.000 3.813 34 R HN 0.913 nan 8.270 nan 0.000 0.482 35 E N 2.041 122.298 120.200 0.095 0.000 3.593 35 E HA -0.055 4.295 4.350 -0.000 0.000 0.464 35 E C 0.294 177.130 176.600 0.392 0.000 1.504 35 E CA 2.148 58.631 56.400 0.137 0.000 2.644 35 E CB 0.009 29.793 29.700 0.139 0.000 0.866 35 E HN 0.423 nan 8.360 nan 0.000 0.485 36 F N -3.971 116.010 119.950 0.053 0.000 1.846 36 F HA 0.007 4.534 4.527 -0.000 0.000 0.241 36 F C 0.408 176.312 175.800 0.174 0.000 1.280 36 F CA 0.083 58.128 58.000 0.075 0.000 1.195 36 F CB 0.005 39.029 39.000 0.039 0.000 2.104 36 F HN 0.548 nan 8.300 nan 0.000 0.103 37 Y N 0.305 120.736 120.300 0.218 0.000 3.294 37 Y HA -0.341 4.209 4.550 -0.000 0.000 0.430 37 Y C 0.624 176.558 175.900 0.056 0.000 1.338 37 Y CA 1.342 59.503 58.100 0.101 0.000 2.150 37 Y CB -0.395 38.105 38.460 0.067 0.000 0.891 37 Y HN 0.386 nan 8.280 nan 0.000 0.462 38 E N -0.666 119.654 120.200 0.200 0.000 2.574 38 E HA 0.045 4.395 4.350 -0.000 0.000 0.116 38 E C 0.469 177.063 176.600 -0.010 0.000 0.812 38 E CA 0.528 56.971 56.400 0.072 0.000 1.417 38 E CB 0.102 29.802 29.700 0.000 0.000 0.987 38 E HN 0.519 nan 8.360 nan 0.000 0.452 39 K N 1.538 121.898 120.400 -0.066 0.000 2.352 39 K HA 0.118 4.438 4.320 -0.000 0.000 0.194 39 K C -1.111 175.326 176.600 -0.271 0.000 1.038 39 K CA 0.342 56.483 56.287 -0.243 0.000 1.023 39 K CB 0.218 32.450 32.500 -0.446 0.000 0.840 39 K HN -0.033 nan 8.250 nan 0.000 0.519 40 P HA 0.067 nan 4.420 nan 0.000 0.245 40 P C 0.516 177.871 177.300 0.091 0.000 1.203 40 P CA 0.766 63.961 63.100 0.158 0.000 0.792 40 P CB 0.530 32.497 31.700 0.444 0.000 0.997 41 T N 0.001 114.590 114.554 0.057 0.000 2.812 41 T HA -0.088 4.262 4.350 -0.000 0.000 0.264 41 T C 1.955 176.665 174.700 0.017 0.000 1.042 41 T CA 2.366 64.492 62.100 0.043 0.000 1.140 41 T CB -0.976 67.915 68.868 0.038 0.000 0.870 41 T HN 0.318 nan 8.240 nan 0.000 0.445 42 T N 0.333 114.882 114.554 -0.008 0.000 2.851 42 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 42 T C 1.780 176.474 174.700 -0.010 0.000 1.043 42 T CA 1.142 63.233 62.100 -0.016 0.000 1.140 42 T CB -0.226 68.621 68.868 -0.035 0.000 0.872 42 T HN 0.249 nan 8.240 nan 0.000 0.446 43 E N 1.489 121.680 120.200 -0.015 0.000 2.002 43 E HA -0.130 4.220 4.350 -0.000 0.000 0.205 43 E C 2.381 178.999 176.600 0.030 0.000 1.020 43 E CA 1.374 57.777 56.400 0.005 0.000 0.856 43 E CB -0.257 29.456 29.700 0.021 0.000 0.788 43 E HN 0.361 nan 8.360 nan 0.000 0.477 44 R N 0.557 121.089 120.500 0.052 0.000 2.293 44 R HA -0.025 4.315 4.340 -0.000 0.000 0.219 44 R C 1.672 177.990 176.300 0.031 0.000 1.091 44 R CA 1.324 57.452 56.100 0.048 0.000 1.004 44 R CB -0.076 30.259 30.300 0.058 0.000 0.865 44 R HN 0.037 nan 8.270 nan 0.000 0.469 45 K N -0.751 119.663 120.400 0.024 0.000 2.393 45 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 45 K C 0.975 177.581 176.600 0.010 0.000 1.026 45 K CA 0.096 56.393 56.287 0.016 0.000 1.064 45 K CB 0.359 32.867 32.500 0.014 0.000 0.833 45 K HN 0.001 nan 8.250 nan 0.000 0.521 46 R N -0.737 119.769 120.500 0.009 0.000 2.290 46 R HA 0.172 4.512 4.340 -0.000 0.000 0.197 46 R C 1.578 177.884 176.300 0.009 0.000 0.913 46 R CA 0.462 56.565 56.100 0.006 0.000 1.040 46 R CB 0.440 30.740 30.300 0.000 0.000 0.992 46 R HN 0.081 nan 8.270 nan 0.000 0.500 47 A N 1.558 124.387 122.820 0.015 0.000 2.168 47 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 47 A C 2.121 179.712 177.584 0.013 0.000 1.152 47 A CA 1.005 53.052 52.037 0.016 0.000 0.716 47 A CB -0.222 18.791 19.000 0.023 0.000 0.794 47 A HN 0.204 nan 8.150 nan 0.000 0.465 48 K N 0.345 120.752 120.400 0.012 0.000 2.001 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 48 K C 1.967 178.571 176.600 0.007 0.000 1.048 48 K CA 1.330 57.623 56.287 0.009 0.000 0.932 48 K CB -0.447 32.058 32.500 0.008 0.000 0.715 48 K HN 0.266 nan 8.250 nan 0.000 0.437 49 A N 0.625 123.449 122.820 0.006 0.000 2.186 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 49 A C 1.927 179.513 177.584 0.005 0.000 1.159 49 A CA 1.853 53.892 52.037 0.004 0.000 0.680 49 A CB -0.340 18.662 19.000 0.003 0.000 0.787 49 A HN 0.444 nan 8.150 nan 0.000 0.467 50 S N -0.512 115.192 115.700 0.006 0.000 2.384 50 S HA 0.248 4.718 4.470 -0.000 0.000 0.217 50 S C 1.736 176.340 174.600 0.006 0.000 1.041 50 S CA 0.433 58.637 58.200 0.006 0.000 0.948 50 S CB -0.249 62.956 63.200 0.008 0.000 0.872 50 S HN 0.728 nan 8.310 nan 0.000 0.512 51 A N 1.262 124.086 122.820 0.007 0.000 2.478 51 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 51 A C 1.126 178.713 177.584 0.005 0.000 1.480 51 A CA 0.066 52.107 52.037 0.006 0.000 1.308 51 A CB -0.628 18.376 19.000 0.007 0.000 0.899 51 A HN 0.300 nan 8.150 nan 0.000 0.600 52 V N -1.386 118.531 119.914 0.005 0.000 3.578 52 V HA 0.159 4.279 4.120 -0.000 0.000 0.290 52 V C 0.910 177.005 176.094 0.003 0.000 1.376 52 V CA 0.472 62.775 62.300 0.004 0.000 1.083 52 V CB -0.401 31.424 31.823 0.003 0.000 0.911 52 V HN 0.530 nan 8.190 nan 0.000 0.433 53 K N 0.000 120.402 120.400 0.003 0.000 2.780 53 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 53 K CA 0.000 56.289 56.287 0.003 0.000 0.838 53 K CB 0.000 32.502 32.500 0.003 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543