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 2qoy_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 0.000 176.184 176.117 0.112 0.000 1.063 3 I CA 0.000 61.302 61.300 0.003 0.000 1.566 3 I CB 0.000 37.875 38.000 -0.209 0.000 1.214 4 K N 1.595 122.100 120.400 0.175 0.000 2.118 4 K HA 0.939 5.259 4.320 0.000 0.000 0.254 4 K C -0.524 176.155 176.600 0.131 0.000 0.961 4 K CA -1.070 55.288 56.287 0.119 0.000 0.876 4 K CB 2.621 35.175 32.500 0.090 0.000 1.077 4 K HN 0.176 nan 8.250 nan 0.000 0.440 5 V N 2.453 122.425 119.914 0.097 0.000 2.532 5 V HA 0.371 4.491 4.120 0.000 0.000 0.294 5 V C 0.230 176.373 176.094 0.081 0.000 1.036 5 V CA -0.576 61.782 62.300 0.096 0.000 0.876 5 V CB 1.233 33.118 31.823 0.102 0.000 1.012 5 V HN 0.862 nan 8.190 nan 0.000 0.432 6 R N 2.544 123.092 120.500 0.079 0.000 2.342 6 R HA 0.314 4.654 4.340 0.000 0.000 0.179 6 R C -0.110 176.238 176.300 0.080 0.000 0.989 6 R CA 0.129 56.264 56.100 0.059 0.000 1.125 6 R CB 0.373 30.696 30.300 0.039 0.000 1.211 6 R HN 0.691 nan 8.270 nan 0.000 0.568 7 E N 2.727 122.992 120.200 0.109 0.000 2.280 7 E HA -0.195 4.155 4.350 0.000 0.000 0.315 7 E C -0.986 175.669 176.600 0.091 0.000 1.847 7 E CA 0.281 56.790 56.400 0.182 0.000 1.170 7 E CB -0.323 29.614 29.700 0.395 0.000 0.678 7 E HN 0.399 nan 8.360 nan 0.000 0.344 8 N N 2.692 121.418 118.700 0.044 0.000 2.231 8 N HA 0.060 4.801 4.740 0.000 0.000 0.223 8 N C 0.111 175.535 175.510 -0.142 0.000 1.329 8 N CA 0.709 53.733 53.050 -0.043 0.000 0.889 8 N CB 0.337 38.820 38.487 -0.007 0.000 1.125 8 N HN 0.671 nan 8.380 nan 0.000 0.447 9 E N -1.011 119.069 120.200 -0.199 0.000 7.516 9 E HA -0.127 4.223 4.350 0.000 0.000 0.417 9 E C -2.758 173.385 176.600 -0.762 0.000 0.487 9 E CA -0.254 55.979 56.400 -0.278 0.000 0.890 9 E CB -0.504 29.160 29.700 -0.059 0.000 0.951 9 E HN 0.349 nan 8.360 nan 0.000 0.265 10 P HA 0.242 nan 4.420 nan 0.000 0.271 10 P C 0.269 177.264 177.300 -0.509 0.000 1.218 10 P CA 0.307 63.058 63.100 -0.582 0.000 0.780 10 P CB 0.120 31.676 31.700 -0.239 0.000 0.901 11 F N -1.843 118.109 119.950 0.003 0.000 3.191 11 F HA 0.130 4.657 4.527 0.000 0.000 0.420 11 F C -0.002 175.801 175.800 0.004 0.000 1.028 11 F CA -0.632 57.369 58.000 0.002 0.000 0.712 11 F CB -1.831 37.170 39.000 0.002 0.000 1.739 11 F HN 0.276 nan 8.300 nan 0.000 0.477 12 D N 2.126 122.763 120.400 0.394 0.000 2.697 12 D HA -0.177 4.463 4.640 0.000 0.000 0.235 12 D C -0.214 176.231 176.300 0.242 0.000 1.167 12 D CA 0.899 55.054 54.000 0.258 0.000 0.656 12 D CB -0.722 40.150 40.800 0.120 0.000 1.025 12 D HN 0.394 nan 8.370 nan 0.000 0.419 13 V N 0.417 120.513 119.914 0.303 0.000 2.465 13 V HA 0.641 4.761 4.120 0.000 0.000 0.279 13 V C 1.706 177.839 176.094 0.065 0.000 1.045 13 V CA 0.298 62.631 62.300 0.054 0.000 0.938 13 V CB 1.214 32.912 31.823 -0.209 0.000 0.986 13 V HN 0.370 nan 8.190 nan 0.000 0.467 14 A N 6.524 129.366 122.820 0.037 0.000 1.848 14 A HA -0.092 4.228 4.320 0.000 0.000 0.217 14 A C 1.552 179.161 177.584 0.043 0.000 1.220 14 A CA 1.805 53.866 52.037 0.041 0.000 0.645 14 A CB -0.622 18.394 19.000 0.026 0.000 0.842 14 A HN 1.489 nan 8.150 nan 0.000 0.451 15 L N -2.086 119.149 121.223 0.020 0.000 3.717 15 L HA -0.180 4.160 4.340 0.000 0.000 0.411 15 L C 0.892 177.801 176.870 0.065 0.000 1.233 15 L CA 1.032 55.888 54.840 0.027 0.000 0.917 15 L CB -1.422 40.651 42.059 0.024 0.000 1.902 15 L HN 0.581 nan 8.230 nan 0.000 0.894 16 R N -0.388 120.145 120.500 0.055 0.000 2.299 16 R HA 0.111 4.451 4.340 0.000 0.000 0.197 16 R C 1.933 178.277 176.300 0.073 0.000 0.971 16 R CA 0.357 56.493 56.100 0.061 0.000 1.030 16 R CB 0.001 30.323 30.300 0.038 0.000 0.932 16 R HN 0.411 nan 8.270 nan 0.000 0.477 17 R N -0.337 120.211 120.500 0.080 0.000 2.115 17 R HA -0.217 4.123 4.340 0.000 0.000 0.239 17 R C 2.019 178.414 176.300 0.157 0.000 1.133 17 R CA 1.871 58.027 56.100 0.093 0.000 0.935 17 R CB -1.122 29.227 30.300 0.081 0.000 0.853 17 R HN 0.306 nan 8.270 nan 0.000 0.433 18 F N 1.875 121.825 119.950 -0.001 0.000 2.126 18 F HA -0.250 4.277 4.527 0.000 0.000 0.299 18 F C 2.421 178.223 175.800 0.003 0.000 1.096 18 F CA 1.200 59.201 58.000 0.001 0.000 1.255 18 F CB -0.009 38.993 39.000 0.003 0.000 0.997 18 F HN -0.060 nan 8.300 nan 0.000 0.479 19 K N 0.559 120.972 120.400 0.023 0.000 2.228 19 K HA -0.205 4.115 4.320 0.000 0.000 0.205 19 K C 1.441 177.974 176.600 -0.112 0.000 1.045 19 K CA 1.673 57.913 56.287 -0.077 0.000 0.931 19 K CB -0.092 32.404 32.500 -0.006 0.000 0.727 19 K HN 0.302 nan 8.250 nan 0.000 0.458 20 R N -2.110 118.352 120.500 -0.064 0.000 2.487 20 R HA 0.184 4.524 4.340 0.000 0.000 0.272 20 R C 0.991 177.265 176.300 -0.043 0.000 0.928 20 R CA 0.299 56.366 56.100 -0.055 0.000 1.077 20 R CB 0.643 30.931 30.300 -0.019 0.000 1.265 20 R HN -0.069 nan 8.270 nan 0.000 0.537 21 S N 0.283 115.971 115.700 -0.019 0.000 2.906 21 S HA 0.013 4.483 4.470 0.000 0.000 0.234 21 S C 0.889 175.488 174.600 -0.001 0.000 0.973 21 S CA 0.592 58.819 58.200 0.045 0.000 1.036 21 S CB -0.530 62.782 63.200 0.185 0.000 0.798 21 S HN 0.584 nan 8.310 nan 0.000 0.498 22 C N -2.988 116.252 119.300 -0.100 0.000 5.680 22 C HA 0.362 4.822 4.460 0.000 0.000 0.321 22 C C 0.365 175.278 174.990 -0.128 0.000 1.224 22 C CA -0.640 58.308 59.018 -0.116 0.000 2.161 22 C CB -0.294 27.327 27.740 -0.198 0.000 2.006 22 C HN 0.385 nan 8.230 nan 0.000 0.455 23 E N 0.952 121.059 120.200 -0.155 0.000 2.489 23 E HA 0.451 4.802 4.350 0.000 0.000 0.201 23 E C -0.114 176.437 176.600 -0.083 0.000 0.752 23 E CA -0.447 55.883 56.400 -0.118 0.000 0.948 23 E CB 0.425 30.035 29.700 -0.150 0.000 1.871 23 E HN 0.154 nan 8.360 nan 0.000 0.383 24 K N -0.226 120.131 120.400 -0.070 0.000 1.979 24 K HA -0.247 4.073 4.320 0.000 0.000 0.143 24 K C 0.097 176.677 176.600 -0.034 0.000 1.185 24 K CA 1.514 57.772 56.287 -0.048 0.000 0.336 24 K CB -1.842 30.630 32.500 -0.046 0.000 0.680 24 K HN 0.698 nan 8.250 nan 0.000 0.783 25 A N 0.458 123.263 122.820 -0.025 0.000 2.547 25 A HA 0.378 4.698 4.320 0.000 0.000 0.233 25 A C 1.713 179.289 177.584 -0.012 0.000 1.067 25 A CA 2.451 54.479 52.037 -0.015 0.000 0.763 25 A CB -0.506 18.488 19.000 -0.009 0.000 1.007 25 A HN 1.685 nan 8.150 nan 0.000 0.506 26 G N -0.173 108.625 108.800 -0.002 0.000 2.779 26 G HA2 -0.329 3.631 3.960 0.000 0.000 0.230 26 G HA3 -0.329 3.631 3.960 0.000 0.000 0.230 26 G C 1.040 175.941 174.900 0.003 0.000 1.243 26 G CA 0.991 46.095 45.100 0.006 0.000 0.769 26 G HN 1.486 nan 8.290 nan 0.000 0.516 27 V N 1.129 121.036 119.914 -0.012 0.000 3.041 27 V HA 0.337 4.457 4.120 0.000 0.000 0.260 27 V C 2.259 178.339 176.094 -0.024 0.000 1.105 27 V CA 2.148 64.437 62.300 -0.019 0.000 1.125 27 V CB 0.447 32.250 31.823 -0.033 0.000 0.730 27 V HN 0.586 nan 8.190 nan 0.000 0.479 28 L N -0.507 120.702 121.223 -0.023 0.000 2.641 28 L HA 0.439 4.779 4.340 0.000 0.000 0.207 28 L C 2.341 179.196 176.870 -0.026 0.000 1.049 28 L CA 1.166 55.989 54.840 -0.028 0.000 0.866 28 L CB -0.334 41.709 42.059 -0.028 0.000 1.264 28 L HN 0.071 nan 8.230 nan 0.000 0.483 29 A N 0.112 122.923 122.820 -0.015 0.000 2.032 29 A HA -0.297 4.023 4.320 0.000 0.000 0.221 29 A C 2.146 179.727 177.584 -0.006 0.000 1.165 29 A CA 2.214 54.246 52.037 -0.007 0.000 0.645 29 A CB -0.714 18.288 19.000 0.003 0.000 0.807 29 A HN 0.690 nan 8.150 nan 0.000 0.453 30 E N -0.242 119.956 120.200 -0.002 0.000 2.158 30 E HA -0.062 4.288 4.350 0.000 0.000 0.191 30 E C 1.317 177.852 176.600 -0.109 0.000 0.982 30 E CA 1.257 57.657 56.400 0.001 0.000 0.823 30 E CB 0.040 29.773 29.700 0.055 0.000 0.766 30 E HN 0.392 nan 8.360 nan 0.000 0.468 31 V N 1.045 120.903 119.914 -0.093 0.000 3.406 31 V HA 0.040 4.160 4.120 0.000 0.000 0.263 31 V C 2.288 178.319 176.094 -0.104 0.000 1.172 31 V CA 0.453 62.679 62.300 -0.123 0.000 1.140 31 V CB -0.416 31.357 31.823 -0.085 0.000 0.784 31 V HN 0.185 nan 8.190 nan 0.000 0.467 32 R N 0.402 120.857 120.500 -0.076 0.000 2.139 32 R HA -0.090 4.250 4.340 0.000 0.000 0.243 32 R C 1.434 177.694 176.300 -0.066 0.000 1.145 32 R CA 1.233 57.300 56.100 -0.056 0.000 0.976 32 R CB 0.140 30.418 30.300 -0.036 0.000 0.866 32 R HN 0.407 nan 8.270 nan 0.000 0.449 33 R N -0.228 120.215 120.500 -0.096 0.000 2.943 33 R HA 0.177 4.518 4.340 0.000 0.000 0.246 33 R C -0.384 175.821 176.300 -0.157 0.000 1.201 33 R CA -0.859 55.183 56.100 -0.097 0.000 1.056 33 R CB 0.973 31.230 30.300 -0.072 0.000 1.243 33 R HN 0.049 nan 8.270 nan 0.000 0.498 34 R N 0.702 121.132 120.500 -0.117 0.000 2.973 34 R HA -0.063 4.277 4.340 0.000 0.000 0.277 34 R C 0.430 176.528 176.300 -0.336 0.000 1.000 34 R CA 0.427 56.455 56.100 -0.122 0.000 1.175 34 R CB -0.082 30.220 30.300 0.004 0.000 1.113 34 R HN 0.474 nan 8.270 nan 0.000 0.495 35 E N -0.460 119.503 120.200 -0.396 0.000 4.521 35 E HA -0.001 4.349 4.350 0.000 0.000 0.562 35 E C 0.622 176.627 176.600 -0.991 0.000 1.127 35 E CA 0.777 56.690 56.400 -0.812 0.000 3.733 35 E CB -0.032 29.057 29.700 -1.018 0.000 1.950 35 E HN 0.594 nan 8.360 nan 0.000 0.434 36 F N -3.102 116.323 119.950 -0.874 0.000 2.212 36 F HA 0.037 4.564 4.527 0.000 0.000 0.262 36 F C 0.619 176.212 175.800 -0.346 0.000 0.906 36 F CA -0.266 57.466 58.000 -0.447 0.000 1.127 36 F CB 0.438 39.295 39.000 -0.237 0.000 1.178 36 F HN 0.414 nan 8.300 nan 0.000 0.779 37 Y N -0.522 119.903 120.300 0.207 0.000 2.818 37 Y HA -0.463 4.087 4.550 0.000 0.000 0.487 37 Y C 1.644 177.596 175.900 0.086 0.000 1.146 37 Y CA 1.597 59.762 58.100 0.108 0.000 2.839 37 Y CB -1.251 37.252 38.460 0.072 0.000 0.893 37 Y HN 0.273 nan 8.280 nan 0.000 0.545 38 E N -0.162 120.178 120.200 0.233 0.000 2.489 38 E HA 0.178 4.529 4.350 0.000 0.000 0.208 38 E C 1.261 177.889 176.600 0.046 0.000 0.814 38 E CA 0.821 57.294 56.400 0.121 0.000 1.348 38 E CB -0.019 29.751 29.700 0.117 0.000 1.334 38 E HN 0.369 nan 8.360 nan 0.000 0.672 39 K N 1.847 122.283 120.400 0.061 0.000 2.211 39 K HA -0.074 4.246 4.320 0.000 0.000 0.204 39 K C -1.022 175.396 176.600 -0.304 0.000 1.047 39 K CA 1.616 57.862 56.287 -0.069 0.000 0.935 39 K CB -0.690 31.837 32.500 0.044 0.000 0.728 39 K HN 0.320 nan 8.250 nan 0.000 0.452 40 P HA -0.172 nan 4.420 nan 0.000 0.214 40 P C 1.503 178.688 177.300 -0.193 0.000 1.162 40 P CA 1.780 64.651 63.100 -0.381 0.000 0.871 40 P CB -0.303 31.268 31.700 -0.215 0.000 0.783 41 T N -2.818 111.677 114.554 -0.098 0.000 2.896 41 T HA -0.132 4.218 4.350 0.000 0.000 0.270 41 T C 1.489 176.149 174.700 -0.067 0.000 1.104 41 T CA 2.223 64.287 62.100 -0.060 0.000 1.115 41 T CB -1.347 67.507 68.868 -0.024 0.000 0.843 41 T HN 0.357 nan 8.240 nan 0.000 0.523 42 T N -1.201 113.298 114.554 -0.091 0.000 3.330 42 T HA 0.303 4.653 4.350 0.000 0.000 0.185 42 T C 1.522 176.157 174.700 -0.108 0.000 0.874 42 T CA 0.386 62.439 62.100 -0.079 0.000 1.268 42 T CB -0.517 68.317 68.868 -0.057 0.000 1.866 42 T HN 0.170 nan 8.240 nan 0.000 0.395 43 E N 1.202 121.323 120.200 -0.131 0.000 2.197 43 E HA -0.226 4.124 4.350 0.000 0.000 0.205 43 E C 2.328 178.826 176.600 -0.170 0.000 1.029 43 E CA 1.724 58.036 56.400 -0.145 0.000 0.828 43 E CB -0.150 29.441 29.700 -0.182 0.000 0.737 43 E HN 0.475 nan 8.360 nan 0.000 0.464 44 R N -0.672 119.688 120.500 -0.233 0.000 2.075 44 R HA 0.176 4.516 4.340 0.000 0.000 0.220 44 R C 1.114 177.340 176.300 -0.123 0.000 1.118 44 R CA 0.923 56.900 56.100 -0.205 0.000 0.986 44 R CB 0.256 30.380 30.300 -0.293 0.000 0.884 44 R HN -0.092 nan 8.270 nan 0.000 0.439 45 K N 0.411 120.744 120.400 -0.111 0.000 2.745 45 K HA 0.114 4.434 4.320 0.000 0.000 0.223 45 K C 0.793 177.359 176.600 -0.056 0.000 1.057 45 K CA 0.112 56.357 56.287 -0.070 0.000 1.217 45 K CB 0.442 32.907 32.500 -0.058 0.000 0.993 45 K HN 0.058 nan 8.250 nan 0.000 0.478 46 R N -0.631 119.833 120.500 -0.060 0.000 2.373 46 R HA 0.162 4.502 4.340 0.000 0.000 0.221 46 R C 1.725 178.003 176.300 -0.037 0.000 0.893 46 R CA 0.161 56.234 56.100 -0.045 0.000 1.049 46 R CB 0.439 30.711 30.300 -0.047 0.000 1.119 46 R HN 0.120 nan 8.270 nan 0.000 0.535 47 A N 2.010 124.806 122.820 -0.040 0.000 2.131 47 A HA -0.233 4.087 4.320 0.000 0.000 0.220 47 A C 1.965 179.535 177.584 -0.023 0.000 1.158 47 A CA 1.673 53.691 52.037 -0.031 0.000 0.665 47 A CB -0.213 18.768 19.000 -0.032 0.000 0.795 47 A HN 0.280 nan 8.150 nan 0.000 0.460 48 K N -0.184 120.201 120.400 -0.024 0.000 2.076 48 K HA 0.243 4.563 4.320 0.000 0.000 0.204 48 K C 1.717 178.307 176.600 -0.016 0.000 1.051 48 K CA 1.386 57.662 56.287 -0.018 0.000 0.949 48 K CB -0.546 31.944 32.500 -0.018 0.000 0.726 48 K HN 0.151 nan 8.250 nan 0.000 0.443 49 A N 0.386 123.196 122.820 -0.018 0.000 2.216 49 A HA -0.033 4.287 4.320 0.000 0.000 0.214 49 A C 2.154 179.730 177.584 -0.014 0.000 1.160 49 A CA 1.449 53.477 52.037 -0.015 0.000 0.725 49 A CB -0.586 18.404 19.000 -0.016 0.000 0.784 49 A HN 0.492 nan 8.150 nan 0.000 0.472 50 S N -1.039 114.652 115.700 -0.015 0.000 2.506 50 S HA 0.266 4.736 4.470 0.000 0.000 0.230 50 S C 2.062 176.656 174.600 -0.011 0.000 1.066 50 S CA 0.903 59.096 58.200 -0.013 0.000 0.940 50 S CB -0.320 62.870 63.200 -0.016 0.000 0.818 50 S HN 0.714 nan 8.310 nan 0.000 0.518 51 A N 1.109 123.922 122.820 -0.012 0.000 2.121 51 A HA 0.072 4.392 4.320 0.000 0.000 0.218 51 A C 2.168 179.747 177.584 -0.008 0.000 1.154 51 A CA 1.266 53.298 52.037 -0.009 0.000 0.679 51 A CB -1.019 17.975 19.000 -0.010 0.000 0.795 51 A HN 0.535 nan 8.150 nan 0.000 0.458 52 V N -1.245 118.664 119.914 -0.008 0.000 2.688 52 V HA -0.107 4.013 4.120 0.000 0.000 0.256 52 V C 1.017 177.107 176.094 -0.006 0.000 1.084 52 V CA 2.343 64.639 62.300 -0.007 0.000 1.103 52 V CB -0.511 31.307 31.823 -0.008 0.000 0.688 52 V HN 0.560 nan 8.190 nan 0.000 0.480 53 K N 0.000 120.396 120.400 -0.006 0.000 2.780 53 K HA 0.000 4.320 4.320 0.000 0.000 0.191 53 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 53 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543