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 2hyn_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEKVQYLTRS AIRRASTIEM PQQARQKLQN LFINFCLILI CLLLICIIVM DATA SEQUENCE LL 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 1 M HA 0.000 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 E N -3.236 116.986 120.200 0.037 0.000 4.795 2 E HA -0.454 3.941 4.350 0.074 0.000 0.162 2 E C 1.410 178.058 176.600 0.080 0.000 1.142 2 E CA 2.547 58.981 56.400 0.057 0.000 2.419 2 E CB -1.111 28.610 29.700 0.034 0.000 1.740 2 E HN 0.255 8.637 8.360 0.037 0.000 0.493 3 K N -0.475 119.950 120.400 0.042 0.000 2.057 3 K HA -0.191 4.142 4.320 0.022 0.000 0.206 3 K C 2.007 178.657 176.600 0.082 0.000 1.050 3 K CA 2.698 59.009 56.287 0.040 0.000 0.935 3 K CB -0.159 32.344 32.500 0.006 0.000 0.715 3 K HN -0.297 7.854 8.250 0.025 0.114 0.439 4 V N 0.684 120.635 119.914 0.062 0.000 2.283 4 V HA -0.281 3.872 4.120 0.054 0.000 0.243 4 V C 1.642 177.778 176.094 0.069 0.000 1.039 4 V CA 3.892 66.226 62.300 0.056 0.000 1.016 4 V CB -0.756 31.088 31.823 0.034 0.000 0.650 4 V HN -0.256 7.962 8.190 0.047 0.000 0.449 5 Q N -2.480 117.361 119.800 0.068 0.000 2.197 5 Q HA -0.317 4.040 4.340 0.029 0.000 0.207 5 Q C 2.548 178.588 176.000 0.066 0.000 0.984 5 Q CA 2.965 58.800 55.803 0.055 0.000 0.869 5 Q CB -1.045 27.723 28.738 0.051 0.000 0.906 5 Q HN 0.493 8.801 8.270 0.063 0.000 0.426 6 Y N 1.008 121.307 120.300 -0.001 0.000 2.243 6 Y HA -0.305 4.244 4.550 -0.001 0.000 0.293 6 Y C 1.704 177.603 175.900 -0.001 0.000 1.124 6 Y CA 3.799 61.898 58.100 -0.001 0.000 1.159 6 Y CB 0.268 38.727 38.460 -0.001 0.000 1.008 6 Y HN -0.488 7.811 8.280 0.225 0.116 0.527 7 L N -1.745 119.592 121.223 0.189 0.000 2.023 7 L HA -0.412 4.015 4.340 0.146 0.000 0.205 7 L C 2.208 179.099 176.870 0.036 0.000 1.073 7 L CA 3.358 58.266 54.840 0.113 0.000 0.745 7 L CB -0.141 41.971 42.059 0.089 0.000 0.900 7 L HN -0.409 7.850 8.230 0.191 0.086 0.435 8 T N -1.258 113.311 114.554 0.024 0.000 2.746 8 T HA -0.394 3.958 4.350 0.003 0.000 0.267 8 T C 1.855 176.539 174.700 -0.027 0.000 1.039 8 T CA 4.236 66.336 62.100 0.001 0.000 1.142 8 T CB -0.222 68.648 68.868 0.004 0.000 0.866 8 T HN 0.291 8.555 8.240 0.040 0.000 0.444 9 R N -0.034 120.434 120.500 -0.053 0.000 2.092 9 R HA -0.261 4.038 4.340 -0.069 0.000 0.231 9 R C 2.264 178.494 176.300 -0.117 0.000 1.119 9 R CA 3.665 59.708 56.100 -0.095 0.000 0.970 9 R CB -0.218 29.997 30.300 -0.143 0.000 0.864 9 R HN -0.521 7.724 8.270 -0.042 0.000 0.440 10 S N -0.418 115.204 115.700 -0.129 0.000 2.382 10 S HA -0.295 4.089 4.470 -0.144 0.000 0.228 10 S C 1.668 176.237 174.600 -0.050 0.000 1.027 10 S CA 3.669 61.806 58.200 -0.105 0.000 0.991 10 S CB -0.332 62.834 63.200 -0.056 0.000 0.823 10 S HN -0.418 7.718 8.310 -0.118 0.104 0.469 11 A N 2.040 124.841 122.820 -0.032 0.000 1.840 11 A HA -0.197 4.114 4.320 -0.014 0.000 0.214 11 A C 1.642 179.211 177.584 -0.025 0.000 1.198 11 A CA 2.937 54.963 52.037 -0.019 0.000 0.608 11 A CB -0.675 18.319 19.000 -0.009 0.000 0.839 11 A HN -0.507 7.519 8.150 -0.030 0.106 0.443 12 I N -2.475 118.078 120.570 -0.029 0.000 2.399 12 I HA -0.555 3.601 4.170 -0.022 0.000 0.254 12 I C 1.153 177.250 176.117 -0.033 0.000 1.146 12 I CA 3.641 64.924 61.300 -0.028 0.000 1.412 12 I CB -0.384 37.598 38.000 -0.030 0.000 1.076 12 I HN -0.362 7.830 8.210 -0.030 0.000 0.432 13 R N -2.827 117.647 120.500 -0.043 0.000 2.075 13 R HA -0.206 4.110 4.340 -0.040 0.000 0.226 13 R C 2.343 178.624 176.300 -0.033 0.000 1.114 13 R CA 2.999 59.073 56.100 -0.044 0.000 0.972 13 R CB 0.400 30.662 30.300 -0.063 0.000 0.869 13 R HN -0.455 7.754 8.270 -0.051 0.031 0.437 14 R N -2.036 118.446 120.500 -0.029 0.000 2.276 14 R HA 0.019 4.347 4.340 -0.020 0.000 0.196 14 R C 1.103 177.392 176.300 -0.017 0.000 0.961 14 R CA 1.916 58.004 56.100 -0.020 0.000 1.024 14 R CB -0.218 30.072 30.300 -0.016 0.000 0.940 14 R HN -0.508 7.659 8.270 -0.032 0.084 0.480 15 A N -0.232 122.577 122.820 -0.018 0.000 2.387 15 A HA 0.365 4.677 4.320 -0.015 0.000 0.234 15 A C -0.373 177.202 177.584 -0.016 0.000 1.253 15 A CA -0.603 51.425 52.037 -0.016 0.000 0.894 15 A CB 0.236 19.227 19.000 -0.015 0.000 0.963 15 A HN 0.305 8.297 8.150 -0.021 0.146 0.508 16 S N -1.430 114.259 115.700 -0.018 0.000 2.507 16 S HA -0.162 4.298 4.470 -0.016 0.000 0.235 16 S C 0.533 175.124 174.600 -0.015 0.000 0.988 16 S CA 2.343 60.533 58.200 -0.017 0.000 0.944 16 S CB -0.120 63.069 63.200 -0.018 0.000 0.762 16 S HN -0.305 7.923 8.310 -0.019 0.070 0.526 17 T N -2.343 112.203 114.554 -0.014 0.000 3.264 17 T HA 0.186 4.529 4.350 -0.013 0.000 0.257 17 T C -0.917 173.775 174.700 -0.014 0.000 0.976 17 T CA -0.551 61.540 62.100 -0.014 0.000 0.908 17 T CB -0.117 68.743 68.868 -0.013 0.000 1.082 17 T HN -0.159 8.007 8.240 -0.015 0.065 0.567 18 I N -0.249 120.313 120.570 -0.014 0.000 2.969 18 I HA 0.206 4.366 4.170 -0.016 0.000 0.307 18 I C -1.414 174.695 176.117 -0.014 0.000 1.149 18 I CA -0.953 60.338 61.300 -0.015 0.000 1.008 18 I CB 2.714 40.705 38.000 -0.015 0.000 1.232 18 I HN -0.805 7.308 8.210 -0.014 0.089 0.435 19 E N 3.531 123.722 120.200 -0.014 0.000 3.352 19 E HA 0.286 4.629 4.350 -0.012 0.000 0.254 19 E C -1.573 175.019 176.600 -0.013 0.000 1.229 19 E CA -0.234 56.158 56.400 -0.013 0.000 0.949 19 E CB 0.202 29.895 29.700 -0.012 0.000 1.373 19 E HN 0.233 8.583 8.360 -0.016 0.000 0.392 20 M N 1.424 121.017 119.600 -0.013 0.000 2.520 20 M HA 0.395 4.868 4.480 -0.012 0.000 0.283 20 M C -1.781 174.513 176.300 -0.010 0.000 1.237 20 M CA -1.834 53.458 55.300 -0.012 0.000 0.885 20 M CB 2.359 34.950 32.600 -0.014 0.000 1.727 20 M HN -0.554 7.729 8.290 -0.012 0.000 0.468 21 P HA 0.239 4.654 4.420 -0.007 0.000 0.259 21 P C -0.993 176.303 177.300 -0.006 0.000 1.480 21 P CA 0.056 63.151 63.100 -0.007 0.000 0.842 21 P CB -0.189 31.507 31.700 -0.007 0.000 1.513 22 Q N -4.531 115.265 119.800 -0.007 0.000 1.920 22 Q HA -0.612 3.724 4.340 -0.007 0.000 0.176 22 Q C 1.662 177.660 176.000 -0.004 0.000 2.930 22 Q CA 3.615 59.414 55.803 -0.005 0.000 0.210 22 Q CB -1.962 26.773 28.738 -0.004 0.000 0.279 22 Q HN -0.543 7.597 8.270 -0.008 0.125 0.368 23 Q N -0.508 119.291 119.800 -0.002 0.000 2.197 23 Q HA -0.393 4.062 4.340 0.002 -0.114 0.211 23 Q C 2.245 178.245 176.000 0.000 0.000 0.993 23 Q CA 3.386 59.189 55.803 -0.000 0.000 0.883 23 Q CB -0.411 28.327 28.738 -0.000 0.000 0.916 23 Q HN 0.113 8.336 8.270 -0.003 0.045 0.418 24 A N -1.431 121.387 122.820 -0.003 0.000 1.877 24 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 24 A C 2.145 179.726 177.584 -0.004 0.000 1.186 24 A CA 2.824 54.859 52.037 -0.004 0.000 0.620 24 A CB -1.016 17.979 19.000 -0.008 0.000 0.822 24 A HN 0.335 8.465 8.150 -0.005 0.017 0.443 25 R N -0.947 119.548 120.500 -0.007 0.000 2.080 25 R HA -0.415 3.914 4.340 -0.019 0.000 0.236 25 R C 2.459 178.757 176.300 -0.003 0.000 1.137 25 R CA 3.633 59.727 56.100 -0.011 0.000 0.943 25 R CB -0.177 30.115 30.300 -0.013 0.000 0.846 25 R HN -0.225 7.956 8.270 -0.008 0.085 0.431 26 Q N -1.483 118.318 119.800 0.002 0.000 1.993 26 Q HA -0.303 4.042 4.340 0.009 0.000 0.202 26 Q C 2.614 178.626 176.000 0.020 0.000 0.984 26 Q CA 3.395 59.204 55.803 0.010 0.000 0.837 26 Q CB -0.340 28.403 28.738 0.009 0.000 0.902 26 Q HN -0.468 7.803 8.270 0.001 0.000 0.423 27 K N 0.275 120.686 120.400 0.019 0.000 2.103 27 K HA -0.342 3.996 4.320 0.030 0.000 0.207 27 K C 2.704 179.330 176.600 0.044 0.000 1.048 27 K CA 3.296 59.599 56.287 0.026 0.000 0.930 27 K CB -0.211 32.299 32.500 0.016 0.000 0.716 27 K HN -0.244 8.013 8.250 0.012 0.000 0.444 28 L N -0.514 120.732 121.223 0.038 0.000 1.994 28 L HA -0.460 3.930 4.340 0.083 0.000 0.208 28 L C 2.159 179.093 176.870 0.107 0.000 1.071 28 L CA 3.300 58.178 54.840 0.062 0.000 0.745 28 L CB -0.356 41.712 42.059 0.015 0.000 0.892 28 L HN 0.398 8.520 8.230 0.021 0.120 0.431 29 Q N -1.645 118.187 119.800 0.052 0.000 2.045 29 Q HA -0.424 3.933 4.340 0.029 0.000 0.206 29 Q C 2.894 178.972 176.000 0.129 0.000 0.991 29 Q CA 3.210 59.049 55.803 0.060 0.000 0.851 29 Q CB -0.582 28.169 28.738 0.022 0.000 0.911 29 Q HN -0.342 7.942 8.270 0.023 0.000 0.418 30 N N -0.118 118.641 118.700 0.098 0.000 2.051 30 N HA -0.235 4.562 4.740 0.095 0.000 0.192 30 N C 2.417 178.001 175.510 0.123 0.000 1.049 30 N CA 3.335 56.443 53.050 0.096 0.000 0.845 30 N CB 0.089 38.612 38.487 0.061 0.000 1.031 30 N HN -0.621 7.801 8.380 0.071 0.000 0.425 31 L N -0.566 120.724 121.223 0.113 0.000 2.081 31 L HA -0.420 3.974 4.340 0.090 0.000 0.212 31 L C 2.042 179.015 176.870 0.171 0.000 1.080 31 L CA 3.024 57.930 54.840 0.110 0.000 0.754 31 L CB -0.353 41.747 42.059 0.069 0.000 0.893 31 L HN 0.030 8.315 8.230 0.092 0.000 0.433 32 F N 0.246 120.241 119.950 0.074 0.000 2.075 32 F HA -0.451 4.183 4.527 0.178 0.000 0.297 32 F C 1.461 177.357 175.800 0.160 0.000 1.113 32 F CA 4.233 62.312 58.000 0.131 0.000 1.218 32 F CB 0.149 39.197 39.000 0.081 0.000 0.984 32 F HN 0.277 8.637 8.300 0.308 0.126 0.472 33 I N -1.151 119.626 120.570 0.345 0.000 2.113 33 I HA -0.773 3.539 4.170 0.237 0.000 0.242 33 I C 1.790 177.930 176.117 0.038 0.000 1.064 33 I CA 4.635 66.049 61.300 0.191 0.000 1.320 33 I CB -0.527 37.572 38.000 0.166 0.000 1.028 33 I HN -0.483 7.971 8.210 0.407 0.000 0.406 34 N N -0.744 117.992 118.700 0.059 0.000 2.069 34 N HA -0.384 4.361 4.740 0.009 0.000 0.191 34 N C 2.174 177.682 175.510 -0.003 0.000 1.031 34 N CA 3.460 56.528 53.050 0.029 0.000 0.852 34 N CB 0.105 38.626 38.487 0.055 0.000 1.018 34 N HN -0.651 7.788 8.380 0.098 0.000 0.423 35 F N 1.393 121.257 119.950 -0.143 0.000 2.171 35 F HA -0.297 4.154 4.527 -0.128 0.000 0.300 35 F C 1.748 177.388 175.800 -0.267 0.000 1.090 35 F CA 3.209 61.092 58.000 -0.194 0.000 1.293 35 F CB -0.023 38.843 39.000 -0.223 0.000 1.013 35 F HN 0.104 8.322 8.300 0.148 0.171 0.486 36 C N 0.146 119.175 119.300 -0.452 0.000 2.413 36 C HA -0.441 3.628 4.460 -0.651 0.000 0.276 36 C C 1.538 176.322 174.990 -0.344 0.000 1.236 36 C CA 4.033 62.750 59.018 -0.501 0.000 1.735 36 C CB 0.019 27.533 27.740 -0.377 0.000 2.031 36 C HN 0.670 8.502 8.230 -0.321 0.205 0.474 37 L N 0.344 121.436 121.223 -0.219 0.000 2.012 37 L HA -0.493 3.772 4.340 -0.126 0.000 0.210 37 L C 2.716 179.473 176.870 -0.190 0.000 1.073 37 L CA 2.963 57.712 54.840 -0.152 0.000 0.748 37 L CB -0.643 41.364 42.059 -0.087 0.000 0.891 37 L HN -0.472 7.651 8.230 -0.178 0.000 0.431 38 I N -1.404 119.027 120.570 -0.232 0.000 2.208 38 I HA -0.487 3.591 4.170 -0.153 0.000 0.245 38 I C 2.354 178.285 176.117 -0.310 0.000 1.097 38 I CA 4.124 65.285 61.300 -0.233 0.000 1.363 38 I CB 0.104 37.977 38.000 -0.212 0.000 1.051 38 I HN -0.534 7.540 8.210 -0.227 0.000 0.413 39 L N -0.021 120.895 121.223 -0.512 0.000 2.017 39 L HA -0.414 3.662 4.340 -0.439 0.000 0.208 39 L C 1.793 178.506 176.870 -0.261 0.000 1.073 39 L CA 3.902 58.452 54.840 -0.484 0.000 0.745 39 L CB 0.049 41.692 42.059 -0.693 0.000 0.894 39 L HN -0.095 7.551 8.230 -0.651 0.193 0.432 40 I N -1.406 119.032 120.570 -0.219 0.000 2.335 40 I HA -0.572 3.530 4.170 -0.113 0.000 0.251 40 I C 1.603 177.657 176.117 -0.106 0.000 1.129 40 I CA 4.129 65.350 61.300 -0.132 0.000 1.402 40 I CB -0.523 37.416 38.000 -0.103 0.000 1.069 40 I HN 0.401 8.456 8.210 -0.258 0.000 0.424 41 C N 0.025 119.254 119.300 -0.118 0.000 2.504 41 C HA -0.377 4.041 4.460 -0.069 0.000 0.285 41 C C 1.976 176.920 174.990 -0.077 0.000 1.225 41 C CA 3.990 62.955 59.018 -0.088 0.000 1.755 41 C CB -1.781 25.905 27.740 -0.089 0.000 2.065 41 C HN -0.407 7.609 8.230 -0.151 0.124 0.452 42 L N -1.457 119.712 121.223 -0.090 0.000 2.129 42 L HA -0.418 3.890 4.340 -0.054 0.000 0.212 42 L C 2.306 179.140 176.870 -0.060 0.000 1.087 42 L CA 3.597 58.395 54.840 -0.070 0.000 0.757 42 L CB -0.440 41.573 42.059 -0.076 0.000 0.896 42 L HN -0.578 7.583 8.230 -0.115 0.000 0.434 43 L N -1.400 119.780 121.223 -0.071 0.000 1.961 43 L HA -0.455 3.857 4.340 -0.046 0.000 0.210 43 L C 1.909 178.755 176.870 -0.040 0.000 1.072 43 L CA 3.459 58.266 54.840 -0.054 0.000 0.749 43 L CB -0.403 41.619 42.059 -0.061 0.000 0.889 43 L HN -0.349 7.709 8.230 -0.093 0.116 0.432 44 L N -2.105 119.093 121.223 -0.042 0.000 2.081 44 L HA -0.471 3.853 4.340 -0.027 0.000 0.212 44 L C 2.382 179.236 176.870 -0.027 0.000 1.080 44 L CA 3.155 57.976 54.840 -0.031 0.000 0.754 44 L CB -0.459 41.581 42.059 -0.032 0.000 0.893 44 L HN -0.429 7.770 8.230 -0.051 0.000 0.433 45 I N -1.298 119.254 120.570 -0.030 0.000 2.179 45 I HA -0.544 3.613 4.170 -0.022 0.000 0.242 45 I C 1.671 177.776 176.117 -0.020 0.000 1.088 45 I CA 4.225 65.510 61.300 -0.025 0.000 1.357 45 I CB -0.390 37.594 38.000 -0.027 0.000 1.051 45 I HN -0.421 7.752 8.210 -0.037 0.014 0.409 46 C N -0.757 118.530 119.300 -0.022 0.000 2.413 46 C HA -0.472 3.980 4.460 -0.015 0.000 0.276 46 C C 1.945 176.926 174.990 -0.014 0.000 1.236 46 C CA 5.924 64.931 59.018 -0.017 0.000 1.735 46 C CB -0.698 27.031 27.740 -0.018 0.000 2.031 46 C HN -0.399 7.732 8.230 -0.027 0.082 0.474 47 I N -0.195 120.365 120.570 -0.015 0.000 2.151 47 I HA -0.656 3.508 4.170 -0.010 0.000 0.243 47 I C 1.893 178.004 176.117 -0.011 0.000 1.080 47 I CA 4.418 65.711 61.300 -0.012 0.000 1.339 47 I CB -0.281 37.711 38.000 -0.013 0.000 1.039 47 I HN -0.425 7.774 8.210 -0.019 0.000 0.409 48 I N -0.788 119.774 120.570 -0.012 0.000 2.163 48 I HA -0.557 3.607 4.170 -0.009 0.000 0.243 48 I C 1.841 177.952 176.117 -0.009 0.000 1.085 48 I CA 4.355 65.648 61.300 -0.010 0.000 1.347 48 I CB -0.324 37.669 38.000 -0.012 0.000 1.044 48 I HN -0.521 7.680 8.210 -0.014 0.000 0.408 49 V N -0.256 119.652 119.914 -0.010 0.000 2.453 49 V HA -0.493 3.623 4.120 -0.008 0.000 0.252 49 V C 1.731 177.821 176.094 -0.006 0.000 1.068 49 V CA 4.197 66.493 62.300 -0.008 0.000 1.070 49 V CB -0.383 31.435 31.823 -0.008 0.000 0.664 49 V HN -0.192 7.992 8.190 -0.011 0.000 0.461 50 M N -2.627 116.969 119.600 -0.007 0.000 2.236 50 M HA -0.256 4.222 4.480 -0.004 0.000 0.266 50 M C 1.868 178.165 176.300 -0.005 0.000 1.070 50 M CA 2.349 57.646 55.300 -0.005 0.000 1.137 50 M CB -0.044 32.553 32.600 -0.005 0.000 1.378 50 M HN -0.521 7.632 8.290 -0.008 0.132 0.426 51 L N -2.178 119.042 121.223 -0.005 0.000 2.083 51 L HA -0.249 4.088 4.340 -0.004 0.000 0.209 51 L C 1.191 178.058 176.870 -0.004 0.000 1.083 51 L CA 1.634 56.471 54.840 -0.005 0.000 0.752 51 L CB 0.150 42.206 42.059 -0.005 0.000 0.899 51 L HN -0.684 7.450 8.230 -0.006 0.093 0.433 52 L N 0.000 121.220 121.223 -0.005 0.000 2.949 52 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 52 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 52 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 52 L HN 0.000 8.211 8.230 -0.005 0.015 0.502