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 3fbi_1_A DATA FIRST_RESID 12 DATA SEQUENCE SLYPPPPPYV KFFTQSNLEK LPKYKEKKAA XXXXXXXXXX XXXXXEEITC DATA SEQUENCE ALDYLIPPPX PKNQQYRAFG SIW 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 12 S HA 0.000 nan 4.470 nan 0.000 0.000 12 S C 0.000 174.591 174.600 -0.016 0.000 0.000 12 S CA 0.000 58.203 58.200 0.004 0.000 0.000 12 S CB 0.000 63.231 63.200 0.051 0.000 0.000 13 L N 1.641 122.807 121.223 -0.096 0.000 2.465 13 L HA 0.366 4.706 4.340 0.000 0.000 0.224 13 L C -0.279 176.546 176.870 -0.076 0.000 1.145 13 L CA 1.073 55.848 54.840 -0.109 0.000 0.834 13 L CB -0.381 41.577 42.059 -0.168 0.000 0.944 13 L HN 0.739 nan 8.230 nan 0.000 0.451 14 Y N 2.701 122.998 120.300 -0.004 0.000 2.537 14 Y HA 0.271 4.821 4.550 0.000 0.000 0.339 14 Y C -1.527 174.367 175.900 -0.009 0.000 1.066 14 Y CA -3.457 54.640 58.100 -0.005 0.000 1.357 14 Y CB -0.805 37.652 38.460 -0.006 0.000 1.175 14 Y HN 0.186 nan 8.280 nan 0.000 0.525 15 P HA 0.138 nan 4.420 nan 0.000 0.272 15 P C -2.422 174.907 177.300 0.049 0.000 1.230 15 P CA -1.065 62.081 63.100 0.077 0.000 0.788 15 P CB 0.310 32.044 31.700 0.058 0.000 0.949 16 P HA 0.399 nan 4.420 nan 0.000 0.278 16 P C -2.508 174.775 177.300 -0.028 0.000 1.258 16 P CA -1.614 61.479 63.100 -0.012 0.000 0.811 16 P CB -1.084 30.601 31.700 -0.025 0.000 1.063 17 P HA 0.255 nan 4.420 nan 0.000 0.269 17 P C -2.290 174.969 177.300 -0.069 0.000 1.215 17 P CA -0.786 62.284 63.100 -0.050 0.000 0.780 17 P CB -1.302 30.362 31.700 -0.061 0.000 0.898 18 P HA -0.025 nan 4.420 nan 0.000 0.264 18 P C -1.546 175.616 177.300 -0.229 0.000 1.179 18 P CA -0.723 62.289 63.100 -0.146 0.000 0.763 18 P CB -0.428 31.261 31.700 -0.018 0.000 0.806 19 P HA -0.204 nan 4.420 nan 0.000 0.218 19 P C 0.759 177.908 177.300 -0.252 0.000 1.146 19 P CA 1.714 64.621 63.100 -0.321 0.000 0.813 19 P CB -0.295 31.197 31.700 -0.348 0.000 0.778 20 Y N -0.532 119.814 120.300 0.076 0.000 2.651 20 Y HA -0.083 4.467 4.550 0.000 0.000 0.296 20 Y C 2.469 178.523 175.900 0.256 0.000 1.150 20 Y CA -0.228 58.019 58.100 0.244 0.000 1.348 20 Y CB -1.222 37.468 38.460 0.382 0.000 0.983 20 Y HN -0.216 nan 8.280 nan 0.000 0.555 21 V N 1.531 121.526 119.914 0.135 0.000 2.490 21 V HA -0.321 3.800 4.120 0.000 0.000 0.250 21 V C 2.357 178.505 176.094 0.091 0.000 1.061 21 V CA 2.151 64.495 62.300 0.073 0.000 1.064 21 V CB -0.629 31.161 31.823 -0.054 0.000 0.670 21 V HN 0.536 nan 8.190 nan 0.000 0.461 22 K N 0.212 120.515 120.400 -0.163 0.000 2.281 22 K HA -0.174 4.146 4.320 0.000 0.000 0.203 22 K C 1.856 178.296 176.600 -0.267 0.000 1.046 22 K CA 1.964 58.072 56.287 -0.298 0.000 0.938 22 K CB -0.554 31.639 32.500 -0.512 0.000 0.737 22 K HN 0.455 nan 8.250 nan 0.000 0.458 23 F N 0.192 120.197 119.950 0.092 0.000 2.710 23 F HA 0.137 4.664 4.527 0.000 0.000 0.298 23 F C 0.489 176.256 175.800 -0.055 0.000 1.137 23 F CA -0.173 57.817 58.000 -0.016 0.000 1.444 23 F CB 0.034 38.965 39.000 -0.114 0.000 1.111 23 F HN -0.143 nan 8.300 nan 0.000 0.580 24 F N 1.528 121.545 119.950 0.112 0.000 2.752 24 F HA 0.138 4.665 4.527 0.000 0.000 0.332 24 F C 1.136 176.960 175.800 0.039 0.000 1.188 24 F CA -0.957 57.093 58.000 0.083 0.000 1.296 24 F CB -1.172 37.873 39.000 0.075 0.000 1.526 24 F HN -0.202 nan 8.300 nan 0.000 0.576 25 T N -3.519 111.094 114.554 0.098 0.000 2.874 25 T HA 0.166 4.516 4.350 0.000 0.000 0.281 25 T C 1.149 175.874 174.700 0.042 0.000 0.994 25 T CA -0.620 61.516 62.100 0.059 0.000 1.015 25 T CB 1.321 70.205 68.868 0.028 0.000 1.028 25 T HN 0.403 nan 8.240 nan 0.000 0.523 26 Q N 0.088 119.910 119.800 0.035 0.000 2.230 26 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 26 Q C 2.531 178.539 176.000 0.012 0.000 0.963 26 Q CA 1.035 56.855 55.803 0.028 0.000 0.866 26 Q CB -0.184 28.570 28.738 0.026 0.000 0.931 26 Q HN 0.835 nan 8.270 nan 0.000 0.452 27 S N 1.162 116.866 115.700 0.006 0.000 2.351 27 S HA -0.211 4.259 4.470 0.000 0.000 0.220 27 S C 1.619 176.209 174.600 -0.016 0.000 1.035 27 S CA 1.685 59.884 58.200 -0.002 0.000 1.031 27 S CB -0.213 62.986 63.200 -0.002 0.000 0.928 27 S HN 0.378 nan 8.310 nan 0.000 0.433 28 N N 1.495 120.178 118.700 -0.028 0.000 2.205 28 N HA -0.010 4.730 4.740 0.000 0.000 0.186 28 N C 1.734 177.200 175.510 -0.074 0.000 1.015 28 N CA 1.158 54.168 53.050 -0.067 0.000 0.862 28 N CB -0.707 37.726 38.487 -0.090 0.000 0.986 28 N HN 0.436 nan 8.380 nan 0.000 0.429 29 L N 1.002 122.198 121.223 -0.044 0.000 2.093 29 L HA -0.117 4.223 4.340 0.000 0.000 0.208 29 L C 2.050 178.915 176.870 -0.009 0.000 1.085 29 L CA 1.103 55.928 54.840 -0.025 0.000 0.755 29 L CB -0.243 41.825 42.059 0.015 0.000 0.904 29 L HN 0.205 nan 8.230 nan 0.000 0.435 30 E N 0.059 120.257 120.200 -0.004 0.000 2.106 30 E HA -0.200 4.150 4.350 0.000 0.000 0.192 30 E C 1.926 178.528 176.600 0.003 0.000 0.984 30 E CA 0.910 57.312 56.400 0.003 0.000 0.806 30 E CB 0.064 29.767 29.700 0.004 0.000 0.750 30 E HN 0.446 nan 8.360 nan 0.000 0.458 31 K N 0.420 120.815 120.400 -0.008 0.000 2.432 31 K HA -0.052 4.269 4.320 0.000 0.000 0.196 31 K C 1.919 178.533 176.600 0.023 0.000 1.038 31 K CA 0.095 56.382 56.287 0.000 0.000 0.986 31 K CB 0.106 32.589 32.500 -0.028 0.000 0.782 31 K HN 0.021 nan 8.250 nan 0.000 0.485 32 L N 2.101 123.329 121.223 0.009 0.000 1.994 32 L HA -0.077 4.264 4.340 0.000 0.000 0.208 32 L C -1.154 175.764 176.870 0.081 0.000 1.071 32 L CA 1.759 56.622 54.840 0.038 0.000 0.745 32 L CB -0.931 41.128 42.059 0.000 0.000 0.892 32 L HN -0.010 nan 8.230 nan 0.000 0.431 33 P HA -0.205 nan 4.420 nan 0.000 0.216 33 P C 1.473 178.798 177.300 0.042 0.000 1.153 33 P CA 1.751 64.874 63.100 0.039 0.000 0.858 33 P CB -0.051 31.664 31.700 0.025 0.000 0.789 34 K N -1.916 118.516 120.400 0.052 0.000 2.057 34 K HA -0.168 4.152 4.320 0.000 0.000 0.206 34 K C 2.267 178.906 176.600 0.064 0.000 1.050 34 K CA 1.188 57.503 56.287 0.046 0.000 0.935 34 K CB -0.687 31.841 32.500 0.046 0.000 0.715 34 K HN 0.118 nan 8.250 nan 0.000 0.439 35 Y N 2.294 122.578 120.300 -0.026 0.000 2.128 35 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 35 Y C 1.984 177.862 175.900 -0.035 0.000 1.154 35 Y CA 1.662 59.742 58.100 -0.033 0.000 1.149 35 Y CB 0.032 38.467 38.460 -0.042 0.000 0.976 35 Y HN -0.085 nan 8.280 nan 0.000 0.505 36 K N 0.046 120.457 120.400 0.019 0.000 2.063 36 K HA -0.215 4.105 4.320 0.000 0.000 0.208 36 K C 1.992 178.526 176.600 -0.111 0.000 1.048 36 K CA 1.909 58.159 56.287 -0.061 0.000 0.928 36 K CB -0.172 32.331 32.500 0.005 0.000 0.713 36 K HN 0.510 nan 8.250 nan 0.000 0.442 37 E N 0.777 120.933 120.200 -0.072 0.000 2.012 37 E HA -0.257 4.093 4.350 0.000 0.000 0.197 37 E C 2.078 178.612 176.600 -0.110 0.000 1.007 37 E CA 1.385 57.743 56.400 -0.071 0.000 0.816 37 E CB -0.137 29.539 29.700 -0.040 0.000 0.762 37 E HN 0.230 nan 8.360 nan 0.000 0.451 38 K N 1.741 122.062 120.400 -0.132 0.000 2.127 38 K HA -0.269 4.051 4.320 0.000 0.000 0.208 38 K C 2.145 178.616 176.600 -0.216 0.000 1.047 38 K CA 1.898 58.092 56.287 -0.156 0.000 0.927 38 K CB -0.067 32.342 32.500 -0.151 0.000 0.716 38 K HN -0.080 nan 8.250 nan 0.000 0.450 39 K N 0.082 120.284 120.400 -0.329 0.000 2.032 39 K HA -0.136 4.184 4.320 0.000 0.000 0.209 39 K C 1.995 178.488 176.600 -0.178 0.000 1.048 39 K CA 1.319 57.415 56.287 -0.319 0.000 0.927 39 K CB -0.313 31.951 32.500 -0.393 0.000 0.712 39 K HN 0.294 nan 8.250 nan 0.000 0.441 40 A N 0.920 123.657 122.820 -0.140 0.000 2.084 40 A HA -0.051 4.269 4.320 0.000 0.000 0.221 40 A C 1.190 178.727 177.584 -0.078 0.000 1.161 40 A CA 1.547 53.528 52.037 -0.092 0.000 0.653 40 A CB -0.623 18.334 19.000 -0.072 0.000 0.802 40 A HN 0.503 nan 8.150 nan 0.000 0.457 58 E N 7.368 127.518 120.200 -0.083 0.000 3.935 58 E HA 0.201 4.551 4.350 0.000 0.000 0.226 58 E C -0.672 175.865 176.600 -0.106 0.000 1.220 58 E CA -0.426 55.929 56.400 -0.075 0.000 1.226 58 E CB 0.438 30.102 29.700 -0.061 0.000 1.237 58 E HN 0.441 nan 8.360 nan 0.000 0.417 59 I N 2.533 123.020 120.570 -0.137 0.000 2.371 59 I HA 0.094 4.264 4.170 0.000 0.000 0.290 59 I C 1.443 177.491 176.117 -0.115 0.000 1.028 59 I CA 0.239 61.414 61.300 -0.208 0.000 1.345 59 I CB 1.165 38.959 38.000 -0.343 0.000 1.407 59 I HN 0.350 nan 8.210 nan 0.000 0.501 60 T N 1.068 115.564 114.554 -0.098 0.000 2.980 60 T HA 0.169 4.519 4.350 0.000 0.000 0.252 60 T C 0.445 175.128 174.700 -0.029 0.000 0.962 60 T CA -0.048 62.031 62.100 -0.036 0.000 0.932 60 T CB 0.080 68.945 68.868 -0.005 0.000 1.188 60 T HN 0.723 nan 8.240 nan 0.000 0.500 61 C N -0.404 118.853 119.300 -0.071 0.000 3.323 61 C HA 0.952 5.412 4.460 0.000 0.000 0.324 61 C C 1.980 176.887 174.990 -0.138 0.000 1.428 61 C CA -0.510 58.460 59.018 -0.080 0.000 1.368 61 C CB 1.094 28.777 27.740 -0.096 0.000 1.731 61 C HN 0.353 nan 8.230 nan 0.000 0.455 62 A N 0.053 122.791 122.820 -0.137 0.000 1.940 62 A HA -0.021 4.299 4.320 0.000 0.000 0.219 62 A C 1.791 179.237 177.584 -0.231 0.000 1.176 62 A CA 1.929 53.838 52.037 -0.214 0.000 0.631 62 A CB -0.703 18.282 19.000 -0.024 0.000 0.814 62 A HN 0.910 nan 8.150 nan 0.000 0.446 63 L N 0.258 121.271 121.223 -0.351 0.000 2.191 63 L HA -0.145 4.195 4.340 0.000 0.000 0.212 63 L C 1.551 178.209 176.870 -0.354 0.000 1.103 63 L CA 1.620 56.180 54.840 -0.467 0.000 0.769 63 L CB -0.733 40.779 42.059 -0.912 0.000 0.908 63 L HN 0.326 nan 8.230 nan 0.000 0.438 64 D N -1.555 118.656 120.400 -0.314 0.000 2.263 64 D HA -0.208 4.432 4.640 0.000 0.000 0.208 64 D C 1.929 178.040 176.300 -0.316 0.000 0.971 64 D CA 1.146 54.999 54.000 -0.245 0.000 0.867 64 D CB -0.017 40.598 40.800 -0.309 0.000 0.929 64 D HN 0.396 nan 8.370 nan 0.000 0.492 65 Y N 0.135 120.255 120.300 -0.299 0.000 2.516 65 Y HA 0.088 4.639 4.550 0.000 0.000 0.291 65 Y C 2.024 177.841 175.900 -0.138 0.000 1.131 65 Y CA 0.292 58.255 58.100 -0.230 0.000 1.281 65 Y CB 0.058 38.360 38.460 -0.263 0.000 1.013 65 Y HN -0.066 nan 8.280 nan 0.000 0.554 66 L N 0.379 121.502 121.223 -0.167 0.000 2.627 66 L HA 0.177 4.517 4.340 0.000 0.000 0.232 66 L C -0.259 176.604 176.870 -0.012 0.000 1.150 66 L CA 0.462 55.157 54.840 -0.241 0.000 0.917 66 L CB -0.338 41.479 42.059 -0.403 0.000 1.104 66 L HN 0.132 nan 8.230 nan 0.000 0.445 67 I N 0.525 121.092 120.570 -0.004 0.000 2.447 67 I HA 0.328 4.498 4.170 0.000 0.000 0.287 67 I C -2.155 173.956 176.117 -0.009 0.000 1.023 67 I CA -1.887 59.416 61.300 0.004 0.000 1.083 67 I CB 2.201 40.197 38.000 -0.007 0.000 1.245 67 I HN -0.177 nan 8.210 nan 0.000 0.434 68 P HA 0.072 nan 4.420 nan 0.000 0.265 68 P C -2.340 174.927 177.300 -0.056 0.000 1.187 68 P CA -0.565 62.527 63.100 -0.013 0.000 0.766 68 P CB -0.334 31.363 31.700 -0.006 0.000 0.820 69 P HA 0.200 nan 4.420 nan 0.000 0.269 69 P C -2.172 175.074 177.300 -0.090 0.000 1.215 69 P CA -0.777 62.259 63.100 -0.107 0.000 0.780 69 P CB -0.740 30.886 31.700 -0.124 0.000 0.898 73 K N 0.336 120.767 120.400 0.052 0.000 2.044 73 K HA 0.048 4.369 4.320 0.000 0.000 0.204 73 K C 0.639 177.286 176.600 0.079 0.000 1.049 73 K CA 0.942 57.260 56.287 0.051 0.000 0.945 73 K CB -0.550 31.972 32.500 0.036 0.000 0.724 73 K HN 0.700 nan 8.250 nan 0.000 0.440 74 N N 3.233 122.000 118.700 0.113 0.000 2.417 74 N HA -0.109 4.631 4.740 0.000 0.000 0.272 74 N C 0.401 175.990 175.510 0.132 0.000 1.304 74 N CA 0.364 53.476 53.050 0.103 0.000 0.906 74 N CB 0.569 39.107 38.487 0.086 0.000 1.135 74 N HN 0.157 nan 8.380 nan 0.000 0.483 75 Q N 1.156 121.003 119.800 0.078 0.000 2.547 75 Q HA -0.113 4.227 4.340 0.000 0.000 0.217 75 Q C 0.997 177.031 176.000 0.056 0.000 0.978 75 Q CA 0.324 56.173 55.803 0.077 0.000 0.962 75 Q CB 0.081 28.847 28.738 0.047 0.000 0.990 75 Q HN 0.735 nan 8.270 nan 0.000 0.538 76 Q N -1.619 118.186 119.800 0.008 0.000 2.472 76 Q HA -0.131 4.209 4.340 0.000 0.000 0.208 76 Q C 0.316 176.218 176.000 -0.162 0.000 0.958 76 Q CA 0.659 56.410 55.803 -0.088 0.000 0.932 76 Q CB -0.016 28.627 28.738 -0.158 0.000 1.007 76 Q HN 0.474 nan 8.270 nan 0.000 0.508 77 Y N 1.146 121.458 120.300 0.020 0.000 2.511 77 Y HA 0.149 4.699 4.550 0.000 0.000 0.279 77 Y C 0.850 176.753 175.900 0.005 0.000 1.157 77 Y CA -0.303 57.806 58.100 0.015 0.000 1.300 77 Y CB 0.321 38.786 38.460 0.008 0.000 1.052 77 Y HN 0.031 nan 8.280 nan 0.000 0.529 78 R N 1.561 122.133 120.500 0.119 0.000 2.442 78 R HA 0.420 4.760 4.340 0.000 0.000 0.291 78 R C 0.006 176.325 176.300 0.031 0.000 1.069 78 R CA -0.125 56.011 56.100 0.061 0.000 1.022 78 R CB 0.342 30.669 30.300 0.045 0.000 0.976 78 R HN 0.156 nan 8.270 nan 0.000 0.443 79 A N 5.151 127.955 122.820 -0.027 0.000 2.520 79 A HA 0.052 4.372 4.320 0.000 0.000 0.245 79 A C 0.785 178.296 177.584 -0.122 0.000 1.072 79 A CA -0.273 51.688 52.037 -0.127 0.000 0.761 79 A CB -0.271 18.593 19.000 -0.228 0.000 1.004 79 A HN 0.916 nan 8.150 nan 0.000 0.499 80 F N 2.130 122.061 119.950 -0.031 0.000 2.293 80 F HA 0.413 4.940 4.527 0.000 0.000 0.300 80 F C 0.854 176.636 175.800 -0.030 0.000 1.086 80 F CA 0.465 58.449 58.000 -0.027 0.000 1.375 80 F CB -0.226 38.758 39.000 -0.027 0.000 1.045 80 F HN 0.755 nan 8.300 nan 0.000 0.516 81 G N -0.526 107.749 108.800 -0.874 0.000 2.340 81 G HA2 0.423 4.383 3.960 0.000 0.000 0.299 81 G HA3 0.423 4.383 3.960 0.000 0.000 0.299 81 G C -1.730 172.755 174.900 -0.692 0.000 1.291 81 G CA -0.578 44.203 45.100 -0.532 0.000 0.841 81 G HN 0.141 nan 8.290 nan 0.000 0.500 82 S N -0.711 114.715 115.700 -0.455 0.000 2.549 82 S HA 0.719 5.189 4.470 0.000 0.000 0.297 82 S C -0.343 173.971 174.600 -0.476 0.000 1.115 82 S CA -0.422 57.396 58.200 -0.637 0.000 1.059 82 S CB 1.198 63.780 63.200 -1.029 0.000 1.046 82 S HN 0.468 nan 8.310 nan 0.000 0.506 83 I N 3.189 123.466 120.570 -0.487 0.000 2.537 83 I HA 0.333 4.503 4.170 0.000 0.000 0.276 83 I C -1.185 174.861 176.117 -0.117 0.000 1.063 83 I CA -0.526 60.670 61.300 -0.173 0.000 1.144 83 I CB 0.461 38.432 38.000 -0.047 0.000 1.252 83 I HN 0.607 nan 8.210 nan 0.000 0.480 84 W N 0.000 121.302 121.300 0.004 0.000 2.388 84 W HA 0.000 4.660 4.660 0.000 0.000 0.303 84 W CA 0.000 57.347 57.345 0.004 0.000 1.226 84 W CB 0.000 29.459 29.460 -0.001 0.000 1.126 84 W HN 0.000 nan 8.180 nan 0.000 0.535