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 3e1c_1_Q 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 0.000 176.123 176.117 0.010 0.000 1.063 3 I CA 0.000 61.308 61.300 0.013 0.000 1.566 3 I CB 0.000 38.007 38.000 0.011 0.000 1.214 4 K N 1.946 122.351 120.400 0.009 0.000 2.464 4 K HA 0.777 5.097 4.320 -0.000 0.000 0.252 4 K C -0.979 175.626 176.600 0.008 0.000 1.000 4 K CA -0.699 55.592 56.287 0.006 0.000 0.951 4 K CB 2.882 35.383 32.500 0.002 0.000 1.183 4 K HN 0.047 nan 8.250 nan 0.000 0.445 5 V N 4.033 123.952 119.914 0.009 0.000 2.357 5 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 5 V C 0.238 176.332 176.094 0.000 0.000 1.018 5 V CA -1.038 61.270 62.300 0.013 0.000 0.841 5 V CB 1.117 32.957 31.823 0.028 0.000 0.991 5 V HN 0.580 nan 8.190 nan 0.000 0.437 6 R N 3.788 124.288 120.500 -0.001 0.000 2.421 6 R HA 0.278 4.618 4.340 -0.000 0.000 0.305 6 R C 0.141 176.428 176.300 -0.022 0.000 1.039 6 R CA 0.178 56.271 56.100 -0.011 0.000 1.003 6 R CB 0.427 30.723 30.300 -0.007 0.000 0.959 6 R HN 0.737 nan 8.270 nan 0.000 0.427 7 E N 1.447 121.620 120.200 -0.045 0.000 2.232 7 E HA 0.348 4.697 4.350 -0.000 0.000 0.264 7 E C -0.469 176.084 176.600 -0.078 0.000 0.973 7 E CA -0.886 55.464 56.400 -0.083 0.000 0.849 7 E CB 1.475 31.093 29.700 -0.137 0.000 1.198 7 E HN 0.378 nan 8.360 nan 0.000 0.407 8 N N 0.408 119.046 118.700 -0.102 0.000 2.493 8 N HA 0.056 4.795 4.740 -0.000 0.000 0.279 8 N C -1.676 173.820 175.510 -0.023 0.000 1.082 8 N CA -0.257 52.763 53.050 -0.049 0.000 0.963 8 N CB 0.954 39.432 38.487 -0.016 0.000 1.627 8 N HN 0.599 nan 8.380 nan 0.000 0.499 9 E N 0.264 120.473 120.200 0.014 0.000 2.320 9 E HA -0.153 4.197 4.350 -0.000 0.000 0.234 9 E C -2.074 174.572 176.600 0.077 0.000 1.183 9 E CA 0.182 56.621 56.400 0.066 0.000 0.713 9 E CB -1.260 28.518 29.700 0.130 0.000 1.226 9 E HN 0.581 nan 8.360 nan 0.000 0.382 10 P HA -0.088 nan 4.420 nan 0.000 0.257 10 P C 0.297 177.586 177.300 -0.019 0.000 1.269 10 P CA 0.265 63.307 63.100 -0.096 0.000 1.122 10 P CB -0.524 31.131 31.700 -0.076 0.000 1.285 11 F N 0.638 120.590 119.950 0.003 0.000 2.811 11 F HA 0.138 4.665 4.527 -0.000 0.000 0.301 11 F C 0.217 176.017 175.800 -0.001 0.000 1.151 11 F CA -0.689 57.312 58.000 0.001 0.000 1.412 11 F CB -1.061 37.940 39.000 0.001 0.000 1.113 11 F HN 0.211 nan 8.300 nan 0.000 0.579 12 D N -0.003 120.264 120.400 -0.221 0.000 4.621 12 D HA -0.191 4.449 4.640 -0.000 0.000 0.241 12 D C 0.113 176.200 176.300 -0.354 0.000 1.065 12 D CA 0.579 54.444 54.000 -0.225 0.000 1.247 12 D CB -0.706 40.055 40.800 -0.065 0.000 0.793 12 D HN 0.103 nan 8.370 nan 0.000 0.391 13 V N 3.094 122.687 119.914 -0.536 0.000 2.878 13 V HA 0.271 4.391 4.120 -0.000 0.000 0.250 13 V C 2.400 178.404 176.094 -0.151 0.000 1.075 13 V CA 1.107 63.089 62.300 -0.530 0.000 1.096 13 V CB -0.951 30.542 31.823 -0.550 0.000 0.724 13 V HN 1.613 nan 8.190 nan 0.000 0.467 14 A N -0.165 122.579 122.820 -0.127 0.000 2.887 14 A HA -0.250 4.069 4.320 -0.000 0.000 0.257 14 A C 1.142 178.673 177.584 -0.089 0.000 1.372 14 A CA 1.144 53.131 52.037 -0.083 0.000 0.879 14 A CB -2.003 16.965 19.000 -0.054 0.000 1.082 14 A HN 0.476 nan 8.150 nan 0.000 0.703 15 L N 0.405 121.590 121.223 -0.063 0.000 2.465 15 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 15 L C 2.493 179.385 176.870 0.036 0.000 1.145 15 L CA 2.150 56.993 54.840 0.004 0.000 0.834 15 L CB -0.443 41.632 42.059 0.027 0.000 0.944 15 L HN 0.663 nan 8.230 nan 0.000 0.451 16 R N 0.145 120.636 120.500 -0.015 0.000 2.293 16 R HA -0.201 4.139 4.340 -0.000 0.000 0.219 16 R C 2.060 178.332 176.300 -0.047 0.000 1.091 16 R CA 1.099 57.194 56.100 -0.007 0.000 1.004 16 R CB -0.848 29.434 30.300 -0.029 0.000 0.865 16 R HN 0.490 nan 8.270 nan 0.000 0.469 17 R N 0.834 121.236 120.500 -0.164 0.000 2.159 17 R HA -0.228 4.112 4.340 -0.000 0.000 0.249 17 R C 1.221 177.385 176.300 -0.226 0.000 1.136 17 R CA 2.303 58.224 56.100 -0.299 0.000 0.951 17 R CB -1.171 28.823 30.300 -0.511 0.000 0.876 17 R HN 0.361 nan 8.270 nan 0.000 0.440 18 F N 1.286 121.233 119.950 -0.005 0.000 2.661 18 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 18 F C 2.002 177.800 175.800 -0.004 0.000 1.137 18 F CA 0.327 58.325 58.000 -0.003 0.000 1.454 18 F CB 0.069 39.067 39.000 -0.002 0.000 1.103 18 F HN -0.102 nan 8.300 nan 0.000 0.577 19 K N 0.682 121.166 120.400 0.140 0.000 2.360 19 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 19 K C 1.972 178.603 176.600 0.051 0.000 1.046 19 K CA 0.604 56.939 56.287 0.080 0.000 0.945 19 K CB -0.543 31.989 32.500 0.053 0.000 0.750 19 K HN 0.302 nan 8.250 nan 0.000 0.464 20 R N 1.162 121.685 120.500 0.038 0.000 2.211 20 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 20 R C 2.211 178.533 176.300 0.037 0.000 1.144 20 R CA 1.467 57.581 56.100 0.024 0.000 0.992 20 R CB -0.186 30.115 30.300 0.002 0.000 0.869 20 R HN 0.151 nan 8.270 nan 0.000 0.462 21 S N -1.034 114.703 115.700 0.061 0.000 2.378 21 S HA -0.257 4.213 4.470 -0.000 0.000 0.229 21 S C 1.781 176.404 174.600 0.038 0.000 1.052 21 S CA 1.651 59.887 58.200 0.060 0.000 1.084 21 S CB -0.331 62.914 63.200 0.075 0.000 0.950 21 S HN 0.674 nan 8.310 nan 0.000 0.440 22 C N -0.949 118.370 119.300 0.032 0.000 3.246 22 C HA 0.397 4.857 4.460 -0.000 0.000 0.356 22 C C 1.967 176.969 174.990 0.020 0.000 2.005 22 C CA 0.491 59.522 59.018 0.023 0.000 1.822 22 C CB -1.248 26.504 27.740 0.020 0.000 2.052 22 C HN 0.645 nan 8.230 nan 0.000 0.597 23 E N 1.313 121.524 120.200 0.019 0.000 2.331 23 E HA -0.245 4.104 4.350 -0.000 0.000 0.199 23 E C 1.746 178.353 176.600 0.012 0.000 1.008 23 E CA 1.084 57.493 56.400 0.015 0.000 0.843 23 E CB -0.157 29.552 29.700 0.014 0.000 0.761 23 E HN 0.638 nan 8.360 nan 0.000 0.507 24 K N -0.004 120.405 120.400 0.014 0.000 2.167 24 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 24 K C 1.432 178.035 176.600 0.006 0.000 1.052 24 K CA 1.107 57.399 56.287 0.009 0.000 0.956 24 K CB 0.249 32.756 32.500 0.011 0.000 0.735 24 K HN 0.096 nan 8.250 nan 0.000 0.451 25 A N -0.775 122.050 122.820 0.008 0.000 1.657 25 A HA 0.225 4.545 4.320 -0.000 0.000 0.202 25 A C 1.931 179.521 177.584 0.010 0.000 1.712 25 A CA 0.345 52.386 52.037 0.007 0.000 1.203 25 A CB -0.489 18.516 19.000 0.008 0.000 1.093 25 A HN 0.284 nan 8.150 nan 0.000 0.507 26 G N 0.683 109.491 108.800 0.014 0.000 2.598 26 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 26 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 26 G C 1.386 176.296 174.900 0.017 0.000 1.131 26 G CA 1.658 46.769 45.100 0.017 0.000 0.785 26 G HN 1.162 nan 8.290 nan 0.000 0.539 27 V N -1.048 118.874 119.914 0.014 0.000 2.688 27 V HA -0.028 4.092 4.120 -0.000 0.000 0.256 27 V C 2.292 178.393 176.094 0.011 0.000 1.084 27 V CA 1.230 63.537 62.300 0.011 0.000 1.103 27 V CB -0.488 31.340 31.823 0.007 0.000 0.688 27 V HN 0.327 nan 8.190 nan 0.000 0.480 28 L N 0.479 121.708 121.223 0.010 0.000 2.591 28 L HA 0.327 4.666 4.340 -0.000 0.000 0.228 28 L C 2.604 179.495 176.870 0.035 0.000 1.133 28 L CA 0.556 55.399 54.840 0.006 0.000 0.880 28 L CB -0.581 41.476 42.059 -0.003 0.000 1.033 28 L HN 0.374 nan 8.230 nan 0.000 0.450 29 A N -0.106 122.749 122.820 0.057 0.000 2.225 29 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 29 A C 2.071 179.760 177.584 0.175 0.000 1.164 29 A CA 1.190 53.293 52.037 0.110 0.000 0.710 29 A CB -0.156 18.880 19.000 0.060 0.000 0.780 29 A HN 0.481 nan 8.150 nan 0.000 0.473 30 E N -0.915 119.351 120.200 0.110 0.000 2.065 30 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 30 E C -0.338 176.244 176.600 -0.029 0.000 0.960 30 E CA 0.430 56.896 56.400 0.111 0.000 0.824 30 E CB 0.171 29.893 29.700 0.037 0.000 0.793 30 E HN 0.293 nan 8.360 nan 0.000 0.459 31 V N 2.533 122.400 119.914 -0.078 0.000 2.483 31 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 31 V C 0.523 176.518 176.094 -0.165 0.000 1.035 31 V CA -0.439 61.766 62.300 -0.158 0.000 0.896 31 V CB 1.542 33.310 31.823 -0.091 0.000 0.986 31 V HN 0.315 nan 8.190 nan 0.000 0.447 32 R N 3.900 124.268 120.500 -0.219 0.000 2.663 32 R HA 0.336 4.676 4.340 -0.000 0.000 0.199 32 R C 0.982 177.207 176.300 -0.125 0.000 0.870 32 R CA -0.114 55.879 56.100 -0.177 0.000 1.040 32 R CB 0.244 30.403 30.300 -0.236 0.000 1.524 32 R HN 0.543 nan 8.270 nan 0.000 0.643 33 R N 1.356 121.782 120.500 -0.124 0.000 2.493 33 R HA 0.250 4.590 4.340 -0.000 0.000 0.177 33 R C 0.078 176.359 176.300 -0.032 0.000 0.861 33 R CA 0.559 56.620 56.100 -0.064 0.000 1.083 33 R CB 0.044 30.316 30.300 -0.046 0.000 1.328 33 R HN 0.307 nan 8.270 nan 0.000 0.615 34 R N 1.420 121.916 120.500 -0.007 0.000 3.229 34 R HA -0.167 4.173 4.340 -0.000 0.000 0.558 34 R C -1.138 175.008 176.300 -0.257 0.000 0.879 34 R CA 0.832 56.926 56.100 -0.011 0.000 1.671 34 R CB -0.774 29.536 30.300 0.018 0.000 2.047 34 R HN 0.254 nan 8.270 nan 0.000 0.564 35 E N 0.459 120.271 120.200 -0.645 0.000 2.303 35 E HA 0.308 4.658 4.350 -0.000 0.000 0.254 35 E C 0.308 176.419 176.600 -0.814 0.000 0.979 35 E CA -0.617 55.280 56.400 -0.839 0.000 0.843 35 E CB 0.354 29.355 29.700 -1.166 0.000 1.245 35 E HN 0.437 nan 8.360 nan 0.000 0.413 36 F N -0.001 119.703 119.950 -0.409 0.000 2.134 36 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 36 F C 0.898 176.602 175.800 -0.161 0.000 1.097 36 F CA 1.356 59.231 58.000 -0.209 0.000 1.264 36 F CB -0.457 38.472 39.000 -0.118 0.000 1.001 36 F HN 0.614 nan 8.300 nan 0.000 0.479 37 Y N -1.614 118.784 120.300 0.163 0.000 2.801 37 Y HA -0.420 4.130 4.550 0.000 0.000 0.472 37 Y C 1.193 177.150 175.900 0.094 0.000 1.136 37 Y CA 0.805 58.963 58.100 0.097 0.000 2.759 37 Y CB -1.810 36.682 38.460 0.054 0.000 1.150 37 Y HN 0.169 nan 8.280 nan 0.000 0.614 38 E N 5.534 125.886 120.200 0.254 0.000 2.392 38 E HA 0.142 4.492 4.350 -0.000 0.000 0.264 38 E C 0.637 177.295 176.600 0.098 0.000 1.024 38 E CA 0.600 57.087 56.400 0.144 0.000 0.903 38 E CB 1.391 31.157 29.700 0.109 0.000 0.963 38 E HN 0.705 nan 8.360 nan 0.000 0.432 39 K N 0.984 121.415 120.400 0.052 0.000 3.533 39 K HA -0.099 4.221 4.320 -0.000 0.000 0.289 39 K C -1.738 174.839 176.600 -0.038 0.000 1.317 39 K CA 0.995 57.287 56.287 0.009 0.000 0.967 39 K CB -2.454 30.051 32.500 0.009 0.000 1.323 39 K HN 0.537 nan 8.250 nan 0.000 0.477 40 P HA 0.046 nan 4.420 nan 0.000 0.251 40 P C 1.265 178.514 177.300 -0.085 0.000 1.223 40 P CA 1.448 64.470 63.100 -0.130 0.000 0.796 40 P CB 0.377 31.973 31.700 -0.173 0.000 1.068 41 T N -3.719 110.810 114.554 -0.042 0.000 2.894 41 T HA -0.026 4.324 4.350 -0.000 0.000 0.258 41 T C 1.821 176.506 174.700 -0.026 0.000 1.043 41 T CA 1.429 63.514 62.100 -0.024 0.000 1.141 41 T CB -1.358 67.507 68.868 -0.005 0.000 0.873 41 T HN -0.078 nan 8.240 nan 0.000 0.449 42 T N 1.391 115.930 114.554 -0.026 0.000 3.014 42 T HA 0.074 4.424 4.350 -0.000 0.000 0.263 42 T C 1.861 176.539 174.700 -0.038 0.000 1.078 42 T CA 0.463 62.548 62.100 -0.026 0.000 1.135 42 T CB -0.241 68.615 68.868 -0.019 0.000 0.895 42 T HN 0.323 nan 8.240 nan 0.000 0.480 43 E N 1.844 122.011 120.200 -0.054 0.000 2.136 43 E HA -0.231 4.119 4.350 -0.000 0.000 0.202 43 E C 2.297 178.855 176.600 -0.071 0.000 1.019 43 E CA 1.200 57.556 56.400 -0.073 0.000 0.819 43 E CB -0.181 29.450 29.700 -0.114 0.000 0.739 43 E HN 0.431 nan 8.360 nan 0.000 0.458 44 R N -0.151 120.309 120.500 -0.067 0.000 2.198 44 R HA -0.203 4.137 4.340 -0.000 0.000 0.258 44 R C 2.275 178.554 176.300 -0.036 0.000 1.173 44 R CA 1.652 57.722 56.100 -0.051 0.000 0.991 44 R CB -0.161 30.116 30.300 -0.039 0.000 0.879 44 R HN 0.064 nan 8.270 nan 0.000 0.460 45 K N -0.427 119.954 120.400 -0.032 0.000 2.425 45 K HA 0.072 4.392 4.320 -0.000 0.000 0.201 45 K C 1.802 178.388 176.600 -0.023 0.000 1.128 45 K CA -0.222 56.051 56.287 -0.024 0.000 1.000 45 K CB 0.406 32.896 32.500 -0.018 0.000 0.961 45 K HN -0.062 nan 8.250 nan 0.000 0.555 46 R N 0.815 121.299 120.500 -0.028 0.000 2.140 46 R HA -0.213 4.127 4.340 -0.000 0.000 0.250 46 R C 1.933 178.216 176.300 -0.029 0.000 1.150 46 R CA 1.877 57.959 56.100 -0.029 0.000 0.966 46 R CB -0.270 30.009 30.300 -0.035 0.000 0.869 46 R HN 0.220 nan 8.270 nan 0.000 0.445 47 A N 1.311 124.110 122.820 -0.035 0.000 1.908 47 A HA -0.225 4.094 4.320 -0.000 0.000 0.218 47 A C 2.094 179.664 177.584 -0.022 0.000 1.181 47 A CA 1.686 53.704 52.037 -0.032 0.000 0.627 47 A CB -0.602 18.375 19.000 -0.038 0.000 0.818 47 A HN 0.301 nan 8.150 nan 0.000 0.445 48 K N 0.117 120.506 120.400 -0.019 0.000 2.057 48 K HA -0.085 4.235 4.320 -0.000 0.000 0.207 48 K C 1.918 178.511 176.600 -0.012 0.000 1.049 48 K CA 1.470 57.749 56.287 -0.014 0.000 0.931 48 K CB -0.422 32.070 32.500 -0.012 0.000 0.714 48 K HN 0.365 nan 8.250 nan 0.000 0.440 49 A N 0.994 123.806 122.820 -0.013 0.000 2.239 49 A HA -0.061 4.259 4.320 -0.000 0.000 0.209 49 A C 1.943 179.520 177.584 -0.011 0.000 1.171 49 A CA 1.492 53.522 52.037 -0.011 0.000 0.768 49 A CB -0.443 18.550 19.000 -0.011 0.000 0.790 49 A HN 0.564 nan 8.150 nan 0.000 0.478 50 S N -1.130 114.562 115.700 -0.013 0.000 2.470 50 S HA 0.323 4.793 4.470 -0.000 0.000 0.225 50 S C 1.458 176.052 174.600 -0.009 0.000 1.006 50 S CA 0.814 59.007 58.200 -0.011 0.000 0.934 50 S CB -0.057 63.135 63.200 -0.014 0.000 0.778 50 S HN 0.826 nan 8.310 nan 0.000 0.517 51 A N 0.440 123.255 122.820 -0.008 0.000 2.431 51 A HA 0.564 4.884 4.320 -0.000 0.000 0.239 51 A C 1.680 179.261 177.584 -0.005 0.000 1.230 51 A CA 0.237 52.270 52.037 -0.006 0.000 0.928 51 A CB -0.322 18.674 19.000 -0.007 0.000 1.006 51 A HN 0.372 nan 8.150 nan 0.000 0.520 52 V N 0.076 119.987 119.914 -0.005 0.000 2.546 52 V HA -0.156 3.964 4.120 -0.000 0.000 0.254 52 V C 1.137 177.229 176.094 -0.003 0.000 1.076 52 V CA 1.718 64.015 62.300 -0.004 0.000 1.087 52 V CB -0.524 31.296 31.823 -0.004 0.000 0.674 52 V HN 0.392 nan 8.190 nan 0.000 0.470 53 K N 0.000 120.398 120.400 -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 56.286 56.287 -0.002 0.000 0.838 53 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543