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 1afp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYNGKCYKK DNICKYKAQS GKTAICKCYV KKCPRDGAKC EFDSYKGKCY DATA SEQUENCE C 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 A HA 0.000 4.430 4.320 0.183 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.119 52.037 0.137 0.000 0.836 1 A CB 0.000 19.079 19.000 0.132 0.000 0.831 2 T N 1.207 115.693 114.554 -0.113 0.000 2.940 2 T HA 0.037 4.234 4.350 -0.637 -0.230 0.309 2 T C -0.010 174.770 174.700 0.134 0.000 1.056 2 T CA 0.425 62.365 62.100 -0.267 0.000 1.137 2 T CB 0.322 69.029 68.868 -0.269 0.000 0.976 2 T HN -0.635 7.619 8.240 0.023 0.000 0.547 3 Y N 4.765 125.067 120.300 0.004 0.000 2.613 3 Y HA 0.081 4.669 4.550 0.065 0.000 0.359 3 Y C -1.081 174.832 175.900 0.021 0.000 1.289 3 Y CA -2.000 56.145 58.100 0.075 0.000 1.460 3 Y CB 2.017 40.618 38.460 0.235 0.000 1.622 3 Y HN -0.350 7.886 8.280 -0.183 -0.065 0.631 4 N N -2.171 116.682 118.700 0.255 0.000 2.446 4 N HA 0.411 5.376 4.740 0.081 -0.176 0.272 4 N C -1.405 174.197 175.510 0.154 0.000 1.127 4 N CA -0.038 53.092 53.050 0.133 0.000 0.896 4 N CB 4.554 43.097 38.487 0.093 0.000 1.658 4 N HN 0.149 8.719 8.380 0.318 0.000 0.483 5 G N -0.091 108.778 108.800 0.114 0.000 2.696 5 G HA2 0.526 4.558 3.960 0.120 0.000 0.151 5 G HA3 0.526 4.749 3.960 0.210 -0.138 0.151 5 G C -2.727 172.225 174.900 0.086 0.000 1.197 5 G CA 0.886 46.066 45.100 0.132 0.000 1.053 5 G HN 0.592 8.925 8.290 0.072 0.000 0.546 6 K N -2.331 118.111 120.400 0.070 0.000 2.533 6 K HA 0.975 5.446 4.320 0.067 -0.111 0.272 6 K C -1.917 174.657 176.600 -0.043 0.000 0.985 6 K CA -1.638 54.680 56.287 0.051 0.000 0.876 6 K CB 5.408 37.977 32.500 0.115 0.000 1.452 6 K HN 0.744 8.933 8.250 0.081 0.109 0.439 7 C N -3.006 116.295 119.300 0.003 0.000 2.802 7 C HA 0.803 5.192 4.460 -0.240 -0.072 0.307 7 C C -2.270 172.840 174.990 0.200 0.000 1.222 7 C CA -2.729 56.260 59.018 -0.048 0.000 1.580 7 C CB 2.944 30.695 27.740 0.019 0.000 2.119 7 C HN 0.779 8.966 8.230 0.097 0.101 0.479 8 Y N -0.290 120.042 120.300 0.052 0.000 2.352 8 Y HA 0.290 4.862 4.550 0.035 0.000 0.339 8 Y C 0.486 176.407 175.900 0.035 0.000 0.992 8 Y CA -2.975 55.149 58.100 0.040 0.000 1.100 8 Y CB 2.425 40.908 38.460 0.038 0.000 1.192 8 Y HN 0.763 8.942 8.280 0.009 0.107 0.458 9 K N 3.891 124.403 120.400 0.187 0.000 2.044 9 K HA -0.200 4.232 4.320 0.100 -0.051 0.204 9 K C 0.700 177.356 176.600 0.092 0.000 1.049 9 K CA 1.706 58.057 56.287 0.107 0.000 0.945 9 K CB -0.231 32.310 32.500 0.069 0.000 0.724 9 K HN 0.223 8.573 8.250 0.167 0.000 0.440 10 K N -0.659 119.789 120.400 0.079 0.000 2.044 10 K HA -0.238 4.107 4.320 0.042 0.000 0.210 10 K C 0.108 176.757 176.600 0.082 0.000 1.049 10 K CA 2.735 59.056 56.287 0.056 0.000 0.927 10 K CB -0.589 31.922 32.500 0.018 0.000 0.713 10 K HN 0.091 8.381 8.250 0.067 0.000 0.443 11 D N -3.959 116.525 120.400 0.140 0.000 2.349 11 D HA -0.052 4.651 4.640 0.105 0.000 0.215 11 D C -1.124 175.251 176.300 0.125 0.000 1.016 11 D CA -0.122 53.966 54.000 0.148 0.000 0.870 11 D CB -0.426 40.516 40.800 0.237 0.000 0.917 11 D HN 0.013 8.499 8.370 0.193 0.000 0.524 12 N N -1.736 117.040 118.700 0.127 0.000 2.678 12 N HA -0.417 4.489 4.740 0.100 -0.106 0.268 12 N C -1.612 173.949 175.510 0.086 0.000 1.010 12 N CA 1.196 54.304 53.050 0.097 0.000 0.784 12 N CB -0.955 37.577 38.487 0.075 0.000 0.905 12 N HN 0.052 8.319 8.380 0.140 0.197 0.552 13 I N -8.115 112.500 120.570 0.075 0.000 3.191 13 I HA 0.402 4.597 4.170 0.054 0.007 0.313 13 I C -2.490 173.609 176.117 -0.030 0.000 1.193 13 I CA -2.115 59.202 61.300 0.029 0.000 0.968 13 I CB 3.370 41.378 38.000 0.013 0.000 1.262 13 I HN -0.238 8.033 8.210 0.102 0.000 0.456 14 C N 2.983 122.285 119.300 0.003 0.000 2.316 14 C HA 0.413 4.943 4.460 -0.058 -0.105 0.324 14 C C -1.089 173.979 174.990 0.131 0.000 1.226 14 C CA -1.769 57.259 59.018 0.017 0.000 1.450 14 C CB -0.034 27.725 27.740 0.032 0.000 2.123 14 C HN 0.772 8.944 8.230 0.051 0.088 0.454 15 K N 9.330 129.730 120.400 -0.000 0.000 2.159 15 K HA 0.600 4.961 4.320 0.067 0.000 0.266 15 K C -2.166 174.582 176.600 0.246 0.000 0.975 15 K CA -1.296 55.013 56.287 0.037 0.000 0.865 15 K CB 2.034 34.405 32.500 -0.216 0.000 1.087 15 K HN 1.083 9.126 8.250 -0.183 0.098 0.446 16 Y N -1.543 118.703 120.300 -0.091 0.000 2.641 16 Y HA 0.084 4.611 4.550 -0.039 0.000 0.333 16 Y C -2.491 173.365 175.900 -0.073 0.000 1.174 16 Y CA -1.921 56.150 58.100 -0.048 0.000 1.057 16 Y CB 1.454 39.923 38.460 0.015 0.000 1.322 16 Y HN 0.220 8.335 8.280 -0.276 0.000 0.457 17 K N 2.415 122.788 120.400 -0.045 0.000 2.273 17 K HA 0.141 4.318 4.320 -0.238 0.000 0.287 17 K C -0.499 175.972 176.600 -0.215 0.000 1.089 17 K CA -1.168 55.023 56.287 -0.161 0.000 0.909 17 K CB 0.397 32.838 32.500 -0.099 0.000 1.123 17 K HN 0.423 8.713 8.250 0.067 0.000 0.473 18 A N 4.257 126.875 122.820 -0.336 0.000 2.521 18 A HA -0.157 3.996 4.320 -0.279 0.000 0.237 18 A C 0.902 178.181 177.584 -0.508 0.000 1.087 18 A CA 0.591 52.410 52.037 -0.364 0.000 0.777 18 A CB 0.587 19.433 19.000 -0.256 0.000 1.035 18 A HN 0.269 8.184 8.150 -0.391 0.000 0.510 19 Q N 0.039 119.328 119.800 -0.853 0.000 2.297 19 Q HA -0.270 3.708 4.340 -0.603 0.000 0.208 19 Q C -0.086 175.766 176.000 -0.247 0.000 0.981 19 Q CA 2.367 57.818 55.803 -0.588 0.000 0.876 19 Q CB 0.088 28.562 28.738 -0.439 0.000 0.921 19 Q HN 0.636 8.199 8.270 -1.179 0.000 0.446 20 S N -6.019 109.570 115.700 -0.185 0.000 2.900 20 S HA 0.127 4.535 4.470 -0.102 0.000 0.253 20 S C -0.921 173.611 174.600 -0.113 0.000 1.029 20 S CA -0.641 57.494 58.200 -0.109 0.000 1.096 20 S CB 1.720 64.887 63.200 -0.056 0.000 1.067 20 S HN -0.293 7.856 8.310 -0.197 0.043 0.610 21 G N 2.378 111.084 108.800 -0.158 0.000 2.189 21 G HA2 -0.434 3.415 3.960 -0.184 0.000 0.267 21 G HA3 -0.434 3.452 3.960 -0.123 0.000 0.267 21 G C 0.207 175.017 174.900 -0.150 0.000 0.975 21 G CA 1.111 46.119 45.100 -0.154 0.000 0.644 21 G HN 0.029 8.023 8.290 -0.208 0.172 0.537 22 K N -0.403 119.917 120.400 -0.133 0.000 1.967 22 K HA -0.125 4.138 4.320 -0.095 0.000 0.212 22 K C 1.012 177.511 176.600 -0.169 0.000 1.044 22 K CA 1.493 57.713 56.287 -0.111 0.000 0.942 22 K CB 0.037 32.501 32.500 -0.059 0.000 0.726 22 K HN -0.320 7.781 8.250 -0.121 0.076 0.440 23 T N -2.285 112.137 114.554 -0.220 0.000 2.600 23 T HA -0.220 3.963 4.350 -0.278 0.000 0.369 23 T C -1.138 173.274 174.700 -0.480 0.000 1.055 23 T CA 1.674 63.548 62.100 -0.375 0.000 1.051 23 T CB 0.247 68.782 68.868 -0.556 0.000 1.106 23 T HN 0.038 8.178 8.240 -0.166 0.000 0.524 24 A N -1.415 121.005 122.820 -0.666 0.000 4.047 24 A HA 0.047 4.124 4.320 -0.667 -0.157 0.273 24 A C -1.979 175.303 177.584 -0.504 0.000 1.016 24 A CA -0.594 51.099 52.037 -0.574 0.000 0.565 24 A CB 1.260 20.084 19.000 -0.294 0.000 1.701 24 A HN -0.279 7.428 8.150 -0.739 0.000 0.814 25 I N -0.398 120.029 120.570 -0.237 0.000 3.017 25 I HA -0.308 4.019 4.170 -0.035 -0.178 0.310 25 I C -0.467 175.657 176.117 0.012 0.000 1.220 25 I CA 1.000 62.252 61.300 -0.081 0.000 1.450 25 I CB -0.491 37.467 38.000 -0.070 0.000 1.317 25 I HN -0.027 8.060 8.210 -0.205 0.000 0.570 26 C N 7.372 126.751 119.300 0.131 0.000 2.679 26 C HA 0.190 4.707 4.460 0.095 0.000 0.354 26 C C -0.886 174.173 174.990 0.115 0.000 1.067 26 C CA -1.853 57.260 59.018 0.158 0.000 1.317 26 C CB 1.536 29.463 27.740 0.312 0.000 1.843 26 C HN 0.607 8.865 8.230 0.136 0.053 0.459 27 K N 5.268 125.715 120.400 0.078 0.000 2.604 27 K HA -0.318 4.153 4.320 0.068 -0.110 0.278 27 K C -0.130 176.539 176.600 0.115 0.000 0.975 27 K CA 0.268 56.603 56.287 0.080 0.000 1.066 27 K CB -0.915 31.624 32.500 0.066 0.000 0.840 27 K HN 0.391 8.675 8.250 0.057 0.000 0.491 28 C N 4.477 123.839 119.300 0.104 0.000 2.645 28 C HA -0.105 4.415 4.460 0.100 0.000 0.451 28 C C -0.635 174.443 174.990 0.146 0.000 1.018 28 C CA 0.967 60.047 59.018 0.103 0.000 1.180 28 C CB -3.151 24.631 27.740 0.070 0.000 1.563 28 C HN 0.237 8.389 8.230 0.088 0.132 0.551 29 Y N 8.742 129.048 120.300 0.011 0.000 2.713 29 Y HA -0.267 4.285 4.550 0.004 0.000 0.341 29 Y C -0.427 175.459 175.900 -0.024 0.000 1.167 29 Y CA 0.584 58.683 58.100 -0.001 0.000 1.503 29 Y CB -0.130 38.332 38.460 0.003 0.000 1.199 29 Y HN -0.089 8.331 8.280 0.280 0.027 0.525 30 V N 4.127 123.911 119.914 -0.217 0.000 3.547 30 V HA -0.372 3.605 4.120 -0.237 0.000 0.507 30 V C -1.477 174.540 176.094 -0.128 0.000 0.682 30 V CA 0.307 62.446 62.300 -0.268 0.000 2.059 30 V CB 0.448 32.008 31.823 -0.437 0.000 2.485 30 V HN -0.128 8.007 8.190 -0.093 0.000 0.509 31 K N 1.085 121.422 120.400 -0.105 0.000 4.430 31 K HA -0.330 3.958 4.320 -0.052 0.000 0.283 31 K C -0.638 175.944 176.600 -0.029 0.000 0.845 31 K CA 0.773 57.021 56.287 -0.064 0.000 0.819 31 K CB -0.627 31.827 32.500 -0.078 0.000 1.735 31 K HN 0.087 8.268 8.250 -0.116 0.000 0.429 32 K N -0.927 119.468 120.400 -0.009 0.000 2.505 32 K HA -0.362 3.977 4.320 0.031 0.000 0.272 32 K C 0.258 176.874 176.600 0.027 0.000 0.963 32 K CA 0.944 57.243 56.287 0.020 0.000 0.932 32 K CB 0.839 33.355 32.500 0.027 0.000 0.924 32 K HN -0.289 7.952 8.250 -0.014 0.000 0.520 33 C N 4.192 123.522 119.300 0.050 0.000 2.634 33 C HA -0.033 4.458 4.460 0.051 0.000 0.417 33 C C -0.235 174.788 174.990 0.055 0.000 1.334 33 C CA -1.091 57.965 59.018 0.063 0.000 1.829 33 C CB -1.125 26.676 27.740 0.102 0.000 2.665 33 C HN 0.605 8.872 8.230 0.061 0.000 0.614 34 P HA -0.076 4.362 4.420 0.031 0.000 0.216 34 P C -1.241 176.087 177.300 0.046 0.000 1.156 34 P CA 1.186 64.310 63.100 0.040 0.000 0.855 34 P CB 0.938 32.658 31.700 0.034 0.000 0.786 35 R N -6.191 114.348 120.500 0.064 0.000 2.633 35 R HA 0.134 4.505 4.340 0.051 0.000 0.255 35 R C -2.454 173.904 176.300 0.097 0.000 1.106 35 R CA -1.105 55.031 56.100 0.060 0.000 0.959 35 R CB 1.321 31.643 30.300 0.037 0.000 1.259 35 R HN -0.847 7.470 8.270 0.078 0.000 0.453 36 D N 3.822 124.268 120.400 0.076 0.000 2.730 36 D HA -0.504 4.482 4.640 0.347 -0.138 0.225 36 D C 0.961 177.344 176.300 0.138 0.000 1.107 36 D CA 2.715 56.768 54.000 0.089 0.000 0.837 36 D CB -0.064 40.599 40.800 -0.229 0.000 1.171 36 D HN 0.214 8.601 8.370 0.029 0.000 0.498 37 G N 4.884 113.873 108.800 0.315 0.000 2.234 37 G HA2 -0.429 3.699 3.960 0.281 0.000 0.235 37 G HA3 -0.429 3.615 3.960 0.140 0.000 0.235 37 G C -0.637 174.356 174.900 0.155 0.000 0.997 37 G CA -0.336 44.896 45.100 0.221 0.000 0.623 37 G HN -0.134 8.531 8.290 0.623 0.000 0.514 38 A N 2.017 124.923 122.820 0.144 0.000 2.572 38 A HA -0.223 4.145 4.320 0.079 0.000 0.256 38 A C -0.586 177.050 177.584 0.086 0.000 1.041 38 A CA 0.646 52.742 52.037 0.098 0.000 0.790 38 A CB -0.062 18.993 19.000 0.091 0.000 0.947 38 A HN 0.213 8.266 8.150 0.166 0.196 0.518 39 K N 4.702 125.144 120.400 0.070 0.000 2.414 39 K HA 0.083 4.708 4.320 0.066 -0.265 0.272 39 K C -0.105 176.528 176.600 0.054 0.000 0.993 39 K CA 0.869 57.193 56.287 0.062 0.000 0.964 39 K CB 0.755 33.289 32.500 0.056 0.000 0.925 39 K HN 0.145 8.434 8.250 0.065 0.000 0.487 40 C N 1.293 120.618 119.300 0.042 0.000 3.239 40 C HA 0.720 5.291 4.460 0.060 -0.075 0.329 40 C C -1.937 173.046 174.990 -0.011 0.000 1.252 40 C CA -1.950 57.086 59.018 0.030 0.000 1.323 40 C CB 3.396 31.145 27.740 0.013 0.000 1.663 40 C HN -0.036 8.130 8.230 0.042 0.090 0.487 41 E N -0.911 119.281 120.200 -0.013 0.000 2.244 41 E HA 0.330 4.733 4.350 -0.058 -0.089 0.266 41 E C -2.349 174.147 176.600 -0.173 0.000 0.914 41 E CA -1.845 54.501 56.400 -0.090 0.000 0.794 41 E CB 4.096 33.717 29.700 -0.132 0.000 1.210 41 E HN 0.022 8.422 8.360 0.068 0.000 0.414 42 F N 2.904 122.577 119.950 -0.463 0.000 2.293 42 F HA 0.231 4.482 4.527 -0.459 0.000 0.370 42 F C -1.215 174.187 175.800 -0.663 0.000 1.090 42 F CA -1.617 56.029 58.000 -0.590 0.000 1.133 42 F CB 1.374 39.938 39.000 -0.726 0.000 1.360 42 F HN 0.222 8.442 8.300 -0.091 0.025 0.489 43 D N 8.108 127.965 120.400 -0.904 0.000 2.434 43 D HA -0.001 3.932 4.640 -1.179 0.000 0.252 43 D C 0.121 175.545 176.300 -1.459 0.000 1.185 43 D CA 1.128 54.466 54.000 -1.103 0.000 0.886 43 D CB 1.079 41.565 40.800 -0.523 0.000 1.148 43 D HN 0.126 8.175 8.370 -0.534 0.000 0.483 44 S N 3.992 118.729 115.700 -1.606 0.000 2.679 44 S HA -0.067 3.806 4.470 -0.994 0.000 0.233 44 S C -0.610 173.612 174.600 -0.629 0.000 0.951 44 S CA 1.217 58.809 58.200 -1.014 0.000 0.973 44 S CB -0.363 62.473 63.200 -0.606 0.000 0.778 44 S HN 0.205 7.366 8.310 -1.914 0.000 0.477 45 Y N -0.938 119.204 120.300 -0.264 0.000 2.483 45 Y HA 0.221 4.705 4.550 -0.110 0.000 0.258 45 Y C 0.207 176.038 175.900 -0.116 0.000 1.083 45 Y CA 0.095 58.108 58.100 -0.145 0.000 1.283 45 Y CB 0.562 38.951 38.460 -0.119 0.000 1.178 45 Y HN -0.035 7.567 8.280 -0.955 0.105 0.515 46 K N -3.252 117.100 120.400 -0.079 0.000 2.606 46 K HA 0.237 4.554 4.320 -0.005 0.000 0.199 46 K C 0.637 177.165 176.600 -0.121 0.000 1.403 46 K CA 0.292 56.552 56.287 -0.046 0.000 1.011 46 K CB 2.293 34.809 32.500 0.027 0.000 1.623 46 K HN -0.498 7.595 8.250 -0.261 0.000 0.512 47 G N -0.759 107.870 108.800 -0.285 0.000 2.155 47 G HA2 -0.300 3.286 3.960 -0.752 0.000 0.135 47 G HA3 -0.300 3.616 3.960 -0.073 0.000 0.135 47 G C -0.471 174.384 174.900 -0.076 0.000 1.023 47 G CA -0.061 44.868 45.100 -0.286 0.000 0.688 47 G HN -0.271 7.789 8.290 -0.382 0.000 0.499 48 K N -0.616 119.732 120.400 -0.086 0.000 3.018 48 K HA 0.007 4.417 4.320 0.149 0.000 0.341 48 K C -0.399 176.270 176.600 0.115 0.000 1.018 48 K CA -0.035 56.302 56.287 0.083 0.000 1.146 48 K CB 1.388 33.950 32.500 0.102 0.000 1.160 48 K HN -0.361 7.798 8.250 -0.152 0.000 0.471 49 C N -2.560 116.819 119.300 0.131 0.000 3.319 49 C HA 0.352 4.855 4.460 0.072 0.000 0.258 49 C C -0.725 174.322 174.990 0.095 0.000 1.068 49 C CA -1.271 57.809 59.018 0.104 0.000 1.193 49 C CB -0.992 26.813 27.740 0.109 0.000 1.770 49 C HN 0.305 8.598 8.230 0.105 0.000 0.604 50 Y N 1.898 122.154 120.300 -0.074 0.000 2.857 50 Y HA -0.258 4.269 4.550 -0.038 0.000 0.381 50 Y C -0.806 175.070 175.900 -0.041 0.000 1.369 50 Y CA 2.132 60.200 58.100 -0.054 0.000 1.801 50 Y CB -1.376 37.045 38.460 -0.064 0.000 1.271 50 Y HN -0.281 8.289 8.280 0.483 0.000 0.493 51 C N 0.000 119.318 119.300 0.029 0.000 2.653 51 C HA 0.000 4.491 4.460 0.052 0.000 0.325 51 C CA 0.000 59.036 59.018 0.030 0.000 1.963 51 C CB 0.000 27.757 27.740 0.028 0.000 2.134 51 C HN 0.000 8.204 8.230 -0.044 0.000 0.568