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 3bpq_1_C DATA FIRST_RESID 9 DATA SEQUENCE KFFISRKEYE KIEEILDIGL AKAMEETKDD ELLTYDEIK 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.493 176.600 -0.178 0.000 0.988 9 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 9 K CB 0.000 32.514 32.500 0.024 0.000 1.064 10 F N 1.331 121.315 119.950 0.057 0.000 2.499 10 F HA 0.349 4.876 4.527 -0.001 0.000 0.333 10 F C 0.292 176.152 175.800 0.100 0.000 1.138 10 F CA -0.887 57.160 58.000 0.077 0.000 0.945 10 F CB 1.052 40.080 39.000 0.047 0.000 1.181 10 F HN 0.411 nan 8.300 nan 0.000 0.435 11 F N 5.298 125.324 119.950 0.128 0.000 2.602 11 F HA 0.145 4.672 4.527 -0.001 0.000 0.367 11 F C 0.586 176.452 175.800 0.111 0.000 1.126 11 F CA 0.470 58.522 58.000 0.086 0.000 1.321 11 F CB 0.518 39.546 39.000 0.045 0.000 1.094 11 F HN 0.552 nan 8.300 nan 0.000 0.594 12 I N 1.616 121.635 120.570 -0.918 0.000 3.990 12 I HA 0.081 4.251 4.170 -0.001 0.000 0.275 12 I C 0.631 176.183 176.117 -0.941 0.000 1.157 12 I CA 0.215 61.100 61.300 -0.692 0.000 1.338 12 I CB 0.135 37.996 38.000 -0.231 0.000 1.588 12 I HN 0.536 nan 8.210 nan 0.000 0.441 13 S N 1.710 116.861 115.700 -0.915 0.000 3.188 13 S HA -0.236 4.233 4.470 -0.001 0.000 0.386 13 S C 0.881 175.374 174.600 -0.179 0.000 1.172 13 S CA 1.557 59.519 58.200 -0.396 0.000 0.925 13 S CB 0.185 63.299 63.200 -0.144 0.000 0.620 13 S HN 0.630 nan 8.310 nan 0.000 0.450 14 R N 1.890 122.378 120.500 -0.021 0.000 3.001 14 R HA 0.198 4.537 4.340 -0.001 0.000 0.160 14 R C 1.714 178.068 176.300 0.090 0.000 0.830 14 R CA -0.125 55.994 56.100 0.031 0.000 1.363 14 R CB -0.378 29.945 30.300 0.038 0.000 1.669 14 R HN 0.495 nan 8.270 nan 0.000 0.553 15 K N 1.126 121.559 120.400 0.056 0.000 2.113 15 K HA -0.212 4.107 4.320 -0.001 0.000 0.208 15 K C 1.682 178.300 176.600 0.030 0.000 1.047 15 K CA 2.029 58.342 56.287 0.044 0.000 0.928 15 K CB -0.017 32.503 32.500 0.033 0.000 0.716 15 K HN 0.270 nan 8.250 nan 0.000 0.446 16 E N -0.080 120.131 120.200 0.019 0.000 2.106 16 E HA -0.215 4.135 4.350 -0.001 0.000 0.192 16 E C 1.890 178.496 176.600 0.009 0.000 0.984 16 E CA 0.814 57.213 56.400 -0.001 0.000 0.806 16 E CB -0.131 29.554 29.700 -0.024 0.000 0.750 16 E HN 0.331 nan 8.360 nan 0.000 0.458 17 Y N 1.598 121.851 120.300 -0.077 0.000 2.128 17 Y HA -0.246 4.304 4.550 -0.001 0.000 0.284 17 Y C 2.032 177.907 175.900 -0.042 0.000 1.154 17 Y CA 1.954 60.015 58.100 -0.065 0.000 1.149 17 Y CB 0.003 38.421 38.460 -0.071 0.000 0.976 17 Y HN 0.029 nan 8.280 nan 0.000 0.505 18 E N 0.536 120.689 120.200 -0.079 0.000 2.106 18 E HA -0.158 4.191 4.350 -0.001 0.000 0.192 18 E C 2.058 178.559 176.600 -0.165 0.000 0.984 18 E CA 1.039 57.342 56.400 -0.161 0.000 0.806 18 E CB -0.155 29.541 29.700 -0.006 0.000 0.750 18 E HN 0.492 nan 8.360 nan 0.000 0.458 19 K N 0.475 120.812 120.400 -0.104 0.000 2.057 19 K HA -0.059 4.260 4.320 -0.001 0.000 0.207 19 K C 2.334 178.862 176.600 -0.121 0.000 1.049 19 K CA 0.666 56.900 56.287 -0.088 0.000 0.931 19 K CB -0.359 32.109 32.500 -0.053 0.000 0.714 19 K HN 0.218 nan 8.250 nan 0.000 0.440 20 I N 1.425 121.901 120.570 -0.157 0.000 2.286 20 I HA -0.224 3.945 4.170 -0.001 0.000 0.248 20 I C 2.286 178.275 176.117 -0.212 0.000 1.115 20 I CA 1.029 62.231 61.300 -0.163 0.000 1.392 20 I CB -0.180 37.731 38.000 -0.149 0.000 1.065 20 I HN 0.098 nan 8.210 nan 0.000 0.418 21 E N 0.898 120.896 120.200 -0.337 0.000 2.077 21 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 21 E C 2.038 178.536 176.600 -0.169 0.000 0.989 21 E CA 1.238 57.453 56.400 -0.309 0.000 0.800 21 E CB -0.217 29.229 29.700 -0.423 0.000 0.746 21 E HN 0.556 nan 8.360 nan 0.000 0.452 22 E N 0.447 120.564 120.200 -0.139 0.000 2.085 22 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 22 E C 2.253 178.809 176.600 -0.073 0.000 0.994 22 E CA 0.906 57.254 56.400 -0.087 0.000 0.801 22 E CB -0.164 29.494 29.700 -0.070 0.000 0.743 22 E HN 0.245 nan 8.360 nan 0.000 0.453 23 I N 0.508 121.031 120.570 -0.078 0.000 2.226 23 I HA -0.259 3.911 4.170 -0.001 0.000 0.245 23 I C 2.086 178.168 176.117 -0.058 0.000 1.100 23 I CA 0.535 61.798 61.300 -0.061 0.000 1.374 23 I CB -0.113 37.851 38.000 -0.060 0.000 1.057 23 I HN 0.149 nan 8.210 nan 0.000 0.413 24 L N 0.418 121.597 121.223 -0.073 0.000 2.083 24 L HA -0.221 4.119 4.340 -0.001 0.000 0.209 24 L C 2.019 178.859 176.870 -0.049 0.000 1.083 24 L CA 1.822 56.626 54.840 -0.061 0.000 0.752 24 L CB -1.106 40.907 42.059 -0.076 0.000 0.899 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 D N -0.689 119.678 120.400 -0.054 0.000 2.117 25 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 25 D C 2.389 178.670 176.300 -0.031 0.000 0.982 25 D CA 1.145 55.121 54.000 -0.040 0.000 0.828 25 D CB 0.003 40.777 40.800 -0.043 0.000 0.967 25 D HN 0.292 nan 8.370 nan 0.000 0.464 26 I N 0.772 121.322 120.570 -0.033 0.000 2.252 26 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 26 I C 2.508 178.611 176.117 -0.023 0.000 1.102 26 I CA 1.201 62.486 61.300 -0.027 0.000 1.385 26 I CB -0.421 37.562 38.000 -0.028 0.000 1.064 26 I HN 0.009 nan 8.210 nan 0.000 0.414 27 G N 1.055 109.839 108.800 -0.026 0.000 2.422 27 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 27 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 27 G C 1.648 176.537 174.900 -0.018 0.000 1.146 27 G CA 0.602 45.690 45.100 -0.022 0.000 0.769 27 G HN 0.248 nan 8.290 nan 0.000 0.547 28 L N 1.256 122.467 121.223 -0.019 0.000 2.044 28 L HA 0.257 4.596 4.340 -0.001 0.000 0.205 28 L C 3.096 179.959 176.870 -0.012 0.000 1.075 28 L CA 2.051 56.882 54.840 -0.014 0.000 0.747 28 L CB -0.796 41.254 42.059 -0.014 0.000 0.903 28 L HN 0.221 nan 8.230 nan 0.000 0.435 29 A N -0.449 122.363 122.820 -0.013 0.000 1.917 29 A HA -0.292 4.028 4.320 -0.001 0.000 0.219 29 A C 2.363 179.941 177.584 -0.010 0.000 1.182 29 A CA 2.279 54.309 52.037 -0.011 0.000 0.633 29 A CB -0.600 18.392 19.000 -0.013 0.000 0.819 29 A HN 0.530 nan 8.150 nan 0.000 0.448 30 K N -0.660 119.734 120.400 -0.011 0.000 2.057 30 K HA -0.031 4.289 4.320 -0.001 0.000 0.206 30 K C 2.349 178.944 176.600 -0.008 0.000 1.050 30 K CA 1.030 57.310 56.287 -0.010 0.000 0.935 30 K CB -0.339 32.154 32.500 -0.012 0.000 0.715 30 K HN 0.450 nan 8.250 nan 0.000 0.439 31 A N 1.264 124.079 122.820 -0.009 0.000 1.940 31 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 31 A C 2.094 179.675 177.584 -0.005 0.000 1.176 31 A CA 1.640 53.673 52.037 -0.007 0.000 0.631 31 A CB -0.480 18.516 19.000 -0.007 0.000 0.814 31 A HN 0.218 nan 8.150 nan 0.000 0.446 32 M N -1.019 118.578 119.600 -0.005 0.000 2.254 32 M HA -0.118 4.362 4.480 -0.001 0.000 0.265 32 M C 1.873 178.171 176.300 -0.003 0.000 1.066 32 M CA 1.314 56.612 55.300 -0.004 0.000 1.123 32 M CB -0.326 32.272 32.600 -0.004 0.000 1.388 32 M HN 0.464 nan 8.290 nan 0.000 0.425 33 E N 0.393 120.590 120.200 -0.005 0.000 2.204 33 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 33 E C 1.592 178.190 176.600 -0.004 0.000 0.989 33 E CA 0.819 57.217 56.400 -0.004 0.000 0.824 33 E CB -0.091 29.605 29.700 -0.005 0.000 0.756 33 E HN 0.578 nan 8.360 nan 0.000 0.477 34 E N 0.036 120.234 120.200 -0.004 0.000 2.338 34 E HA -0.112 4.238 4.350 -0.001 0.000 0.197 34 E C 1.679 178.278 176.600 -0.002 0.000 1.007 34 E CA 1.354 57.752 56.400 -0.003 0.000 0.849 34 E CB 0.055 29.753 29.700 -0.004 0.000 0.774 34 E HN 0.230 nan 8.360 nan 0.000 0.506 35 T N -2.474 112.079 114.554 -0.002 0.000 3.145 35 T HA 0.194 4.544 4.350 -0.001 0.000 0.255 35 T C 1.265 175.964 174.700 -0.000 0.000 1.039 35 T CA -0.391 61.708 62.100 -0.001 0.000 0.928 35 T CB 0.230 69.098 68.868 0.000 0.000 1.029 35 T HN -0.073 nan 8.240 nan 0.000 0.554 36 K N 1.243 121.643 120.400 -0.001 0.000 2.152 36 K HA -0.080 4.239 4.320 -0.001 0.000 0.206 36 K C 0.875 177.475 176.600 -0.000 0.000 1.048 36 K CA 1.505 57.792 56.287 -0.001 0.000 0.933 36 K CB 0.021 32.520 32.500 -0.001 0.000 0.721 36 K HN 0.403 nan 8.250 nan 0.000 0.447 37 D N 0.512 120.912 120.400 -0.000 0.000 2.363 37 D HA 0.028 4.667 4.640 -0.001 0.000 0.214 37 D C -0.349 175.951 176.300 0.000 0.000 1.093 37 D CA 0.120 54.120 54.000 -0.000 0.000 0.837 37 D CB 0.097 40.896 40.800 -0.001 0.000 0.948 37 D HN 0.048 nan 8.370 nan 0.000 0.507 38 D N 1.788 122.188 120.400 0.001 0.000 2.472 38 D HA 0.006 4.645 4.640 -0.001 0.000 0.237 38 D C 0.426 176.727 176.300 0.002 0.000 1.141 38 D CA 0.414 54.414 54.000 0.001 0.000 0.875 38 D CB 0.779 41.579 40.800 0.001 0.000 1.192 38 D HN 0.052 nan 8.370 nan 0.000 0.450 39 E N 1.058 121.259 120.200 0.002 0.000 2.417 39 E HA 0.103 4.452 4.350 -0.001 0.000 0.261 39 E C -0.288 176.314 176.600 0.004 0.000 1.000 39 E CA 0.043 56.444 56.400 0.002 0.000 0.919 39 E CB 0.534 30.234 29.700 0.001 0.000 0.955 39 E HN 0.268 nan 8.360 nan 0.000 0.455 40 L N 5.076 126.302 121.223 0.006 0.000 2.260 40 L HA 0.298 4.637 4.340 -0.001 0.000 0.289 40 L C -0.312 176.565 176.870 0.011 0.000 1.057 40 L CA -0.474 54.372 54.840 0.009 0.000 0.811 40 L CB 0.159 42.224 42.059 0.011 0.000 1.184 40 L HN 0.338 nan 8.230 nan 0.000 0.429 41 L N 2.694 123.924 121.223 0.013 0.000 2.343 41 L HA 0.464 4.804 4.340 -0.001 0.000 0.275 41 L C 0.683 177.568 176.870 0.026 0.000 1.056 41 L CA -0.586 54.261 54.840 0.012 0.000 0.804 41 L CB 1.396 43.457 42.059 0.003 0.000 1.203 41 L HN 0.539 nan 8.230 nan 0.000 0.440 42 T N -0.853 113.719 114.554 0.030 0.000 2.766 42 T HA -0.043 4.306 4.350 -0.001 0.000 0.295 42 T C 0.792 175.541 174.700 0.081 0.000 1.024 42 T CA -0.093 62.043 62.100 0.060 0.000 1.018 42 T CB 0.592 69.493 68.868 0.057 0.000 1.002 42 T HN 0.570 nan 8.240 nan 0.000 0.532 43 Y N 0.748 121.048 120.300 -0.000 0.000 2.207 43 Y HA -0.226 4.324 4.550 -0.001 0.000 0.287 43 Y C 2.055 177.955 175.900 0.000 0.000 1.156 43 Y CA 1.754 59.854 58.100 0.000 0.000 1.182 43 Y CB -0.200 38.260 38.460 0.000 0.000 0.979 43 Y HN 0.592 nan 8.280 nan 0.000 0.521 44 D N 0.288 120.646 120.400 -0.069 0.000 2.117 44 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 44 D C 1.918 178.136 176.300 -0.137 0.000 0.982 44 D CA 1.664 55.578 54.000 -0.144 0.000 0.828 44 D CB -0.145 40.649 40.800 -0.011 0.000 0.967 44 D HN 0.601 nan 8.370 nan 0.000 0.464 45 E N 0.118 120.274 120.200 -0.073 0.000 2.106 45 E HA -0.090 4.259 4.350 -0.001 0.000 0.192 45 E C 1.031 177.587 176.600 -0.073 0.000 0.984 45 E CA -0.053 56.314 56.400 -0.056 0.000 0.806 45 E CB 0.178 29.863 29.700 -0.025 0.000 0.750 45 E HN 0.207 nan 8.360 nan 0.000 0.458 46 I N 1.737 122.253 120.570 -0.090 0.000 2.588 46 I HA -0.011 4.159 4.170 -0.001 0.000 0.283 46 I C -0.122 175.923 176.117 -0.120 0.000 1.119 46 I CA 0.173 61.422 61.300 -0.084 0.000 1.419 46 I CB 0.261 38.226 38.000 -0.058 0.000 1.394 46 I HN -0.126 nan 8.210 nan 0.000 0.562 47 K N 0.000 120.351 120.400 -0.082 0.000 2.780 47 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 47 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 47 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 47 K HN 0.000 nan 8.250 nan 0.000 0.543