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 2qbd_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 0.000 176.205 176.117 0.147 0.000 1.063 3 I CA 0.000 61.410 61.300 0.183 0.000 1.566 3 I CB 0.000 38.129 38.000 0.214 0.000 1.214 4 K N 5.553 126.034 120.400 0.136 0.000 2.159 4 K HA 0.851 5.171 4.320 -0.000 0.000 0.266 4 K C -1.164 175.433 176.600 -0.006 0.000 0.975 4 K CA -0.753 55.569 56.287 0.059 0.000 0.865 4 K CB 2.679 35.208 32.500 0.049 0.000 1.087 4 K HN 0.170 nan 8.250 nan 0.000 0.446 5 V N 3.377 123.269 119.914 -0.036 0.000 2.488 5 V HA 0.379 4.499 4.120 -0.000 0.000 0.293 5 V C -0.941 175.128 176.094 -0.043 0.000 1.027 5 V CA -0.651 61.594 62.300 -0.091 0.000 0.862 5 V CB 1.369 33.122 31.823 -0.117 0.000 1.008 5 V HN 0.880 nan 8.190 nan 0.000 0.428 6 R N 3.975 124.452 120.500 -0.037 0.000 2.472 6 R HA 0.422 4.762 4.340 -0.000 0.000 0.294 6 R C -0.892 175.409 176.300 0.001 0.000 1.243 6 R CA -0.349 55.742 56.100 -0.015 0.000 1.023 6 R CB 1.332 31.624 30.300 -0.014 0.000 1.157 6 R HN 0.759 nan 8.270 nan 0.000 0.530 7 E N 2.619 122.840 120.200 0.036 0.000 2.134 7 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 7 E C -0.527 176.072 176.600 -0.002 0.000 0.959 7 E CA -0.618 55.849 56.400 0.112 0.000 0.783 7 E CB 1.471 31.370 29.700 0.333 0.000 1.095 7 E HN 0.451 nan 8.360 nan 0.000 0.399 8 N N 2.404 121.098 118.700 -0.010 0.000 2.340 8 N HA -0.075 4.665 4.740 -0.000 0.000 0.236 8 N C -0.880 174.438 175.510 -0.320 0.000 1.296 8 N CA 0.359 53.341 53.050 -0.113 0.000 0.896 8 N CB 0.474 38.938 38.487 -0.039 0.000 1.127 8 N HN 0.449 nan 8.380 nan 0.000 0.442 9 E N -0.088 119.901 120.200 -0.352 0.000 7.199 9 E HA -0.117 4.232 4.350 -0.000 0.000 0.263 9 E C -2.627 173.353 176.600 -1.033 0.000 1.009 9 E CA -0.171 55.940 56.400 -0.482 0.000 1.473 9 E CB -0.650 28.895 29.700 -0.257 0.000 0.927 9 E HN 0.449 nan 8.360 nan 0.000 0.276 10 P HA 0.086 nan 4.420 nan 0.000 0.265 10 P C -0.034 177.024 177.300 -0.403 0.000 1.222 10 P CA 0.229 63.025 63.100 -0.507 0.000 0.767 10 P CB -0.243 31.322 31.700 -0.225 0.000 0.801 11 F N 0.343 120.284 119.950 -0.014 0.000 2.875 11 F HA 0.169 4.696 4.527 -0.000 0.000 0.334 11 F C -0.232 175.560 175.800 -0.014 0.000 1.228 11 F CA -2.053 55.939 58.000 -0.013 0.000 1.094 11 F CB -1.789 37.202 39.000 -0.014 0.000 1.239 11 F HN 0.147 nan 8.300 nan 0.000 0.509 12 D N 0.966 121.513 120.400 0.246 0.000 3.028 12 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 12 D C -0.238 176.157 176.300 0.157 0.000 1.273 12 D CA 0.666 54.766 54.000 0.165 0.000 0.678 12 D CB -0.961 39.888 40.800 0.080 0.000 0.910 12 D HN 0.370 nan 8.370 nan 0.000 0.390 13 V N 0.130 120.162 119.914 0.195 0.000 2.350 13 V HA 0.611 4.731 4.120 -0.000 0.000 0.285 13 V C 1.439 177.554 176.094 0.036 0.000 1.014 13 V CA -0.019 62.310 62.300 0.048 0.000 0.831 13 V CB 0.889 32.647 31.823 -0.107 0.000 1.000 13 V HN 0.518 nan 8.190 nan 0.000 0.433 14 A N 6.807 129.639 122.820 0.020 0.000 1.884 14 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 14 A C 1.445 179.027 177.584 -0.005 0.000 1.197 14 A CA 1.686 53.731 52.037 0.014 0.000 0.637 14 A CB -0.441 18.567 19.000 0.013 0.000 0.827 14 A HN 1.487 nan 8.150 nan 0.000 0.450 15 L N -1.886 119.324 121.223 -0.021 0.000 3.550 15 L HA -0.147 4.193 4.340 -0.000 0.000 0.523 15 L C 0.594 177.461 176.870 -0.004 0.000 1.312 15 L CA 0.739 55.557 54.840 -0.037 0.000 0.864 15 L CB -1.539 40.467 42.059 -0.088 0.000 1.592 15 L HN 0.553 nan 8.230 nan 0.000 0.859 16 R N 0.006 120.519 120.500 0.022 0.000 2.319 16 R HA 0.121 4.461 4.340 -0.000 0.000 0.204 16 R C 1.868 178.219 176.300 0.085 0.000 0.954 16 R CA 0.233 56.362 56.100 0.049 0.000 1.066 16 R CB 0.036 30.357 30.300 0.035 0.000 0.991 16 R HN 0.431 nan 8.270 nan 0.000 0.486 17 R N -0.757 119.805 120.500 0.103 0.000 2.081 17 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 17 R C 1.738 178.176 176.300 0.231 0.000 1.131 17 R CA 1.337 57.523 56.100 0.144 0.000 0.960 17 R CB -0.659 29.731 30.300 0.150 0.000 0.856 17 R HN 0.299 nan 8.270 nan 0.000 0.436 18 F N 1.704 121.655 119.950 0.001 0.000 2.046 18 F HA -0.246 4.281 4.527 0.000 0.000 0.297 18 F C 2.509 178.311 175.800 0.003 0.000 1.123 18 F CA 1.294 59.295 58.000 0.002 0.000 1.199 18 F CB -0.103 38.900 39.000 0.005 0.000 0.972 18 F HN -0.043 nan 8.300 nan 0.000 0.474 19 K N 0.025 120.544 120.400 0.200 0.000 2.074 19 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 19 K C 1.387 178.019 176.600 0.053 0.000 1.048 19 K CA 1.291 57.637 56.287 0.097 0.000 0.926 19 K CB -0.232 32.316 32.500 0.081 0.000 0.713 19 K HN 0.002 nan 8.250 nan 0.000 0.444 20 R N -0.231 120.305 120.500 0.059 0.000 2.752 20 R HA 0.101 4.441 4.340 -0.000 0.000 0.279 20 R C 0.859 177.169 176.300 0.017 0.000 1.212 20 R CA 0.196 56.316 56.100 0.033 0.000 1.169 20 R CB 0.180 30.501 30.300 0.035 0.000 1.286 20 R HN 0.126 nan 8.270 nan 0.000 0.564 21 S N -2.298 113.399 115.700 -0.006 0.000 2.604 21 S HA 0.057 4.527 4.470 -0.000 0.000 0.235 21 S C 1.021 175.579 174.600 -0.070 0.000 1.043 21 S CA 0.369 58.541 58.200 -0.047 0.000 0.997 21 S CB 0.299 63.440 63.200 -0.099 0.000 0.956 21 S HN 0.478 nan 8.310 nan 0.000 0.535 22 C N -1.217 118.048 119.300 -0.058 0.000 3.511 22 C HA 0.420 4.880 4.460 -0.000 0.000 0.297 22 C C 0.810 175.780 174.990 -0.032 0.000 2.171 22 C CA -0.108 58.877 59.018 -0.056 0.000 1.529 22 C CB -0.636 27.051 27.740 -0.088 0.000 1.712 22 C HN 0.290 nan 8.230 nan 0.000 0.595 23 E N 2.451 122.632 120.200 -0.030 0.000 4.318 23 E HA 0.207 4.557 4.350 -0.000 0.000 0.486 23 E C 0.546 177.149 176.600 0.004 0.000 1.535 23 E CA 0.495 56.890 56.400 -0.009 0.000 3.006 23 E CB -0.283 29.417 29.700 -0.000 0.000 1.318 23 E HN 0.681 nan 8.360 nan 0.000 0.636 24 K N -1.201 119.207 120.400 0.013 0.000 2.009 24 K HA -0.283 4.037 4.320 -0.000 0.000 0.262 24 K C 0.003 176.610 176.600 0.012 0.000 1.647 24 K CA 0.987 57.284 56.287 0.017 0.000 0.655 24 K CB -1.254 31.260 32.500 0.024 0.000 0.797 24 K HN 0.584 nan 8.250 nan 0.000 0.855 25 A N 0.078 122.905 122.820 0.013 0.000 2.567 25 A HA 0.350 4.670 4.320 -0.000 0.000 0.236 25 A C 1.595 179.185 177.584 0.009 0.000 1.088 25 A CA 2.445 54.489 52.037 0.011 0.000 0.776 25 A CB -0.763 18.244 19.000 0.011 0.000 1.033 25 A HN 1.797 nan 8.150 nan 0.000 0.513 26 G N -1.272 107.535 108.800 0.011 0.000 2.417 26 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.233 26 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.233 26 G C 0.848 175.756 174.900 0.013 0.000 1.103 26 G CA 1.067 46.174 45.100 0.011 0.000 0.647 26 G HN 1.610 nan 8.290 nan 0.000 0.512 27 V N 1.258 121.178 119.914 0.010 0.000 3.263 27 V HA 0.349 4.469 4.120 -0.000 0.000 0.248 27 V C 2.624 178.727 176.094 0.014 0.000 1.145 27 V CA 1.499 63.805 62.300 0.011 0.000 1.107 27 V CB -0.172 31.654 31.823 0.005 0.000 0.797 27 V HN 0.411 nan 8.190 nan 0.000 0.467 28 L N 0.884 122.114 121.223 0.012 0.000 2.130 28 L HA 0.200 4.540 4.340 -0.000 0.000 0.200 28 L C 2.800 179.675 176.870 0.009 0.000 1.075 28 L CA 1.279 56.125 54.840 0.010 0.000 0.768 28 L CB -0.997 41.067 42.059 0.009 0.000 0.933 28 L HN 0.267 nan 8.230 nan 0.000 0.451 29 A N 0.056 122.883 122.820 0.010 0.000 2.024 29 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 29 A C 2.266 179.858 177.584 0.014 0.000 1.164 29 A CA 1.855 53.897 52.037 0.008 0.000 0.643 29 A CB -0.554 18.453 19.000 0.011 0.000 0.806 29 A HN 0.507 nan 8.150 nan 0.000 0.451 30 E N -0.278 119.940 120.200 0.031 0.000 2.152 30 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 30 E C 1.203 177.830 176.600 0.046 0.000 0.983 30 E CA 1.395 57.834 56.400 0.064 0.000 0.818 30 E CB 0.061 29.804 29.700 0.072 0.000 0.758 30 E HN 0.408 nan 8.360 nan 0.000 0.467 31 V N 0.640 120.566 119.914 0.019 0.000 3.660 31 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 31 V C 2.133 178.217 176.094 -0.018 0.000 1.317 31 V CA 0.125 62.427 62.300 0.003 0.000 1.097 31 V CB -0.115 31.715 31.823 0.011 0.000 0.863 31 V HN 0.165 nan 8.190 nan 0.000 0.438 32 R N 0.971 121.460 120.500 -0.019 0.000 2.148 32 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 32 R C 1.748 178.023 176.300 -0.041 0.000 1.120 32 R CA 1.688 57.774 56.100 -0.024 0.000 0.902 32 R CB -0.043 30.244 30.300 -0.022 0.000 0.839 32 R HN 0.397 nan 8.270 nan 0.000 0.431 33 R N 0.027 120.486 120.500 -0.068 0.000 2.811 33 R HA 0.031 4.371 4.340 -0.000 0.000 0.237 33 R C 0.585 176.819 176.300 -0.110 0.000 1.231 33 R CA -0.264 55.783 56.100 -0.088 0.000 1.070 33 R CB 0.010 30.240 30.300 -0.117 0.000 1.126 33 R HN 0.280 nan 8.270 nan 0.000 0.540 34 R N 0.764 121.188 120.500 -0.127 0.000 3.016 34 R HA -0.064 4.276 4.340 -0.000 0.000 0.285 34 R C 0.811 176.962 176.300 -0.249 0.000 1.041 34 R CA 0.170 56.195 56.100 -0.125 0.000 1.196 34 R CB 0.055 30.307 30.300 -0.081 0.000 1.160 34 R HN 0.403 nan 8.270 nan 0.000 0.530 35 E N -0.734 119.291 120.200 -0.293 0.000 2.408 35 E HA 0.042 4.392 4.350 -0.000 0.000 0.289 35 E C 0.767 176.990 176.600 -0.628 0.000 0.770 35 E CA 1.326 57.478 56.400 -0.413 0.000 1.717 35 E CB -0.156 29.273 29.700 -0.451 0.000 1.271 35 E HN 0.623 nan 8.360 nan 0.000 0.567 36 F N -4.054 115.268 119.950 -1.047 0.000 1.716 36 F HA -0.034 4.493 4.527 -0.000 0.000 0.254 36 F C 0.211 175.641 175.800 -0.616 0.000 1.234 36 F CA 0.281 57.903 58.000 -0.631 0.000 1.305 36 F CB 0.464 39.287 39.000 -0.296 0.000 1.949 36 F HN 0.260 nan 8.300 nan 0.000 0.196 37 Y N -0.049 120.387 120.300 0.226 0.000 2.819 37 Y HA -0.527 4.023 4.550 -0.000 0.000 0.471 37 Y C 1.962 177.922 175.900 0.099 0.000 1.159 37 Y CA 1.480 59.651 58.100 0.118 0.000 2.693 37 Y CB -1.573 36.934 38.460 0.079 0.000 1.165 37 Y HN 0.265 nan 8.280 nan 0.000 0.615 38 E N 1.412 121.785 120.200 0.288 0.000 2.276 38 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 38 E C 1.385 178.067 176.600 0.137 0.000 0.983 38 E CA 1.243 57.741 56.400 0.164 0.000 0.861 38 E CB -0.166 29.618 29.700 0.139 0.000 0.817 38 E HN 0.552 nan 8.360 nan 0.000 0.485 39 K N 1.222 121.748 120.400 0.210 0.000 2.152 39 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 39 K C -0.704 175.964 176.600 0.114 0.000 1.048 39 K CA 1.571 58.009 56.287 0.252 0.000 0.933 39 K CB -0.775 31.985 32.500 0.433 0.000 0.721 39 K HN 0.331 nan 8.250 nan 0.000 0.447 40 P HA -0.088 nan 4.420 nan 0.000 0.217 40 P C 0.794 177.965 177.300 -0.215 0.000 1.154 40 P CA 1.408 64.236 63.100 -0.453 0.000 0.841 40 P CB -0.101 31.283 31.700 -0.527 0.000 0.788 41 T N -1.003 113.494 114.554 -0.096 0.000 3.052 41 T HA -0.055 4.295 4.350 -0.000 0.000 0.270 41 T C 1.500 176.173 174.700 -0.044 0.000 1.147 41 T CA 1.883 63.949 62.100 -0.057 0.000 1.089 41 T CB -0.812 68.047 68.868 -0.015 0.000 0.875 41 T HN 0.422 nan 8.240 nan 0.000 0.541 42 T N -0.312 114.216 114.554 -0.043 0.000 3.429 42 T HA 0.206 4.556 4.350 -0.000 0.000 0.212 42 T C 1.562 176.243 174.700 -0.033 0.000 0.980 42 T CA 0.224 62.311 62.100 -0.022 0.000 1.201 42 T CB -0.314 68.559 68.868 0.009 0.000 1.289 42 T HN 0.122 nan 8.240 nan 0.000 0.346 43 E N 1.478 121.671 120.200 -0.012 0.000 2.197 43 E HA -0.250 4.100 4.350 -0.000 0.000 0.205 43 E C 2.197 178.765 176.600 -0.053 0.000 1.029 43 E CA 1.562 57.961 56.400 -0.001 0.000 0.828 43 E CB -0.121 29.625 29.700 0.077 0.000 0.737 43 E HN 0.362 nan 8.360 nan 0.000 0.464 44 R N -0.015 120.405 120.500 -0.132 0.000 2.062 44 R HA 0.135 4.475 4.340 -0.000 0.000 0.226 44 R C 2.093 178.338 176.300 -0.091 0.000 1.125 44 R CA 1.492 57.503 56.100 -0.149 0.000 0.966 44 R CB -0.110 30.042 30.300 -0.246 0.000 0.861 44 R HN 0.068 nan 8.270 nan 0.000 0.433 45 K N 0.277 120.629 120.400 -0.081 0.000 2.515 45 K HA -0.020 4.300 4.320 -0.000 0.000 0.196 45 K C 1.433 178.011 176.600 -0.036 0.000 1.038 45 K CA 0.682 56.937 56.287 -0.053 0.000 0.967 45 K CB 0.066 32.538 32.500 -0.046 0.000 0.780 45 K HN 0.085 nan 8.250 nan 0.000 0.483 46 R N -0.039 120.441 120.500 -0.032 0.000 2.313 46 R HA 0.067 4.407 4.340 -0.000 0.000 0.199 46 R C 1.702 177.992 176.300 -0.017 0.000 0.958 46 R CA 0.332 56.421 56.100 -0.018 0.000 1.047 46 R CB 0.158 30.453 30.300 -0.009 0.000 0.955 46 R HN 0.119 nan 8.270 nan 0.000 0.481 47 A N 1.539 124.344 122.820 -0.025 0.000 2.030 47 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 47 A C 1.956 179.528 177.584 -0.020 0.000 1.164 47 A CA 0.699 52.723 52.037 -0.022 0.000 0.697 47 A CB 0.042 19.024 19.000 -0.029 0.000 0.827 47 A HN 0.194 nan 8.150 nan 0.000 0.457 48 K N 0.435 120.822 120.400 -0.022 0.000 2.148 48 K HA 0.178 4.498 4.320 -0.000 0.000 0.204 48 K C 1.623 178.215 176.600 -0.014 0.000 1.050 48 K CA 1.633 57.908 56.287 -0.019 0.000 0.942 48 K CB -0.650 31.837 32.500 -0.021 0.000 0.724 48 K HN 0.178 nan 8.250 nan 0.000 0.446 49 A N 0.312 123.125 122.820 -0.013 0.000 2.125 49 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 49 A C 2.275 179.854 177.584 -0.007 0.000 1.156 49 A CA 1.702 53.733 52.037 -0.009 0.000 0.671 49 A CB -0.630 18.365 19.000 -0.007 0.000 0.794 49 A HN 0.502 nan 8.150 nan 0.000 0.459 50 S N -1.256 114.439 115.700 -0.009 0.000 2.510 50 S HA 0.271 4.741 4.470 -0.000 0.000 0.230 50 S C 2.161 176.756 174.600 -0.008 0.000 1.066 50 S CA 0.969 59.165 58.200 -0.007 0.000 0.941 50 S CB -0.411 62.785 63.200 -0.007 0.000 0.829 50 S HN 0.747 nan 8.310 nan 0.000 0.530 51 A N 1.393 124.207 122.820 -0.010 0.000 1.986 51 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 51 A C 2.321 179.900 177.584 -0.009 0.000 1.171 51 A CA 1.783 53.814 52.037 -0.011 0.000 0.640 51 A CB -1.334 17.657 19.000 -0.014 0.000 0.811 51 A HN 0.576 nan 8.150 nan 0.000 0.451 52 V N -1.308 118.600 119.914 -0.009 0.000 2.332 52 V HA -0.070 4.050 4.120 -0.000 0.000 0.248 52 V C 1.008 177.099 176.094 -0.006 0.000 1.055 52 V CA 2.653 64.948 62.300 -0.008 0.000 1.038 52 V CB -0.320 31.499 31.823 -0.007 0.000 0.651 52 V HN 0.714 nan 8.190 nan 0.000 0.450 53 K N 0.000 120.397 120.400 -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 32.498 32.500 -0.004 0.000 1.064 53 K HN 0.000 nan 8.250 nan 0.000 0.543