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 1f8p_1_A DATA FIRST_RESID 1 DATA SEQUENCE YPSKPDNPGE DAPAEDLARY YSALRHYINL ITRQRY 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 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 1 Y C 0.000 175.901 175.900 0.001 0.000 1.272 1 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 1 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 2 P HA 0.050 4.516 4.420 0.075 0.000 0.211 2 P C -0.559 176.796 177.300 0.092 0.000 1.188 2 P CA 0.537 63.702 63.100 0.109 0.000 0.904 2 P CB 0.080 31.832 31.700 0.086 0.000 0.765 3 S N 0.524 116.276 115.700 0.086 0.000 2.573 3 S HA -0.111 4.378 4.470 0.031 0.000 0.297 3 S C -0.765 173.853 174.600 0.030 0.000 1.280 3 S CA 0.907 59.130 58.200 0.039 0.000 1.061 3 S CB 0.310 63.516 63.200 0.010 0.000 0.812 3 S HN -0.068 8.306 8.310 0.107 0.000 0.500 4 K N 4.627 125.037 120.400 0.017 0.000 2.482 4 K HA 0.388 4.715 4.320 0.012 0.000 0.257 4 K C -2.657 173.944 176.600 0.002 0.000 0.969 4 K CA -2.476 53.819 56.287 0.013 0.000 0.842 4 K CB 0.529 33.041 32.500 0.021 0.000 1.359 4 K HN -0.154 8.103 8.250 0.013 0.000 0.441 5 P HA 0.129 4.543 4.420 -0.009 0.000 0.275 5 P C -1.430 175.869 177.300 -0.001 0.000 1.227 5 P CA -0.088 63.009 63.100 -0.005 0.000 0.781 5 P CB 0.611 32.307 31.700 -0.007 0.000 0.906 6 D N 0.541 120.939 120.400 -0.003 0.000 2.402 6 D HA 0.039 4.679 4.640 -0.000 0.000 0.252 6 D C -1.230 175.068 176.300 -0.004 0.000 1.294 6 D CA 0.375 54.374 54.000 -0.002 0.000 0.948 6 D CB 0.800 41.599 40.800 -0.001 0.000 1.202 6 D HN 0.150 8.517 8.370 -0.005 0.000 0.561 7 N N 4.431 123.129 118.700 -0.004 0.000 2.653 7 N HA 0.235 4.972 4.740 -0.005 0.000 0.261 7 N C -1.340 174.167 175.510 -0.005 0.000 1.216 7 N CA -1.236 51.812 53.050 -0.005 0.000 0.784 7 N CB 1.394 39.877 38.487 -0.005 0.000 1.327 7 N HN 0.088 8.467 8.380 -0.002 0.000 0.539 8 P HA 0.091 4.508 4.420 -0.006 0.000 0.215 8 P C 0.264 177.560 177.300 -0.008 0.000 1.157 8 P CA -0.006 63.090 63.100 -0.006 0.000 0.856 8 P CB 0.922 32.618 31.700 -0.007 0.000 0.786 9 G N -0.247 108.548 108.800 -0.008 0.000 2.509 9 G HA2 -0.252 3.704 3.960 -0.008 0.000 0.259 9 G HA3 -0.252 3.704 3.960 -0.008 0.000 0.259 9 G C 0.081 174.975 174.900 -0.010 0.000 1.169 9 G CA -0.290 44.805 45.100 -0.008 0.000 0.953 9 G HN -0.197 8.089 8.290 -0.008 0.000 0.563 10 E N 3.560 123.754 120.200 -0.010 0.000 2.280 10 E HA 0.174 4.517 4.350 -0.013 0.000 0.279 10 E C -1.357 175.235 176.600 -0.014 0.000 1.325 10 E CA -0.274 56.119 56.400 -0.012 0.000 1.486 10 E CB -0.723 28.970 29.700 -0.011 0.000 1.466 10 E HN 0.326 8.681 8.360 -0.009 0.000 0.473 11 D N -0.491 119.900 120.400 -0.015 0.000 2.329 11 D HA 0.005 4.632 4.640 -0.022 0.000 0.217 11 D C -1.919 174.369 176.300 -0.019 0.000 1.317 11 D CA 0.686 54.675 54.000 -0.019 0.000 0.928 11 D CB 0.793 41.583 40.800 -0.017 0.000 1.544 11 D HN -0.688 7.629 8.370 -0.015 0.044 0.499 12 A N 3.825 126.632 122.820 -0.023 0.000 2.577 12 A HA 0.003 4.311 4.320 -0.019 0.000 0.233 12 A C -1.346 176.225 177.584 -0.021 0.000 1.076 12 A CA -0.647 51.376 52.037 -0.023 0.000 0.767 12 A CB -0.357 18.626 19.000 -0.029 0.000 1.017 12 A HN -0.084 8.051 8.150 -0.025 0.000 0.511 13 P HA -0.099 4.316 4.420 -0.009 0.000 0.275 13 P C -0.195 177.097 177.300 -0.012 0.000 1.227 13 P CA 0.631 63.726 63.100 -0.010 0.000 0.781 13 P CB 0.333 32.031 31.700 -0.003 0.000 0.906 14 A N 3.313 126.126 122.820 -0.012 0.000 2.945 14 A HA -0.285 4.027 4.320 -0.013 0.000 0.251 14 A C 1.579 179.133 177.584 -0.049 0.000 1.355 14 A CA 1.161 53.189 52.037 -0.016 0.000 0.905 14 A CB -1.632 17.374 19.000 0.010 0.000 1.104 14 A HN 0.312 8.456 8.150 -0.010 0.000 0.733 15 E N -1.756 118.412 120.200 -0.053 0.000 2.187 15 E HA -0.474 3.836 4.350 -0.066 0.000 0.199 15 E C 0.208 176.733 176.600 -0.125 0.000 1.004 15 E CA 3.095 59.452 56.400 -0.071 0.000 0.813 15 E CB -0.115 29.553 29.700 -0.053 0.000 0.736 15 E HN -0.400 7.890 8.360 -0.038 0.048 0.468 16 D N -1.994 118.313 120.400 -0.156 0.000 2.110 16 D HA -0.131 4.337 4.640 -0.287 0.000 0.202 16 D C 3.044 178.972 176.300 -0.620 0.000 0.975 16 D CA 2.398 56.213 54.000 -0.307 0.000 0.839 16 D CB -0.305 40.380 40.800 -0.191 0.000 0.996 16 D HN -0.051 8.213 8.370 -0.104 0.043 0.464 17 L N 0.615 121.625 121.223 -0.356 0.000 2.043 17 L HA -0.252 3.869 4.340 -0.364 0.000 0.212 17 L C 1.104 177.887 176.870 -0.143 0.000 1.075 17 L CA 2.636 57.336 54.840 -0.233 0.000 0.752 17 L CB -0.557 41.520 42.059 0.031 0.000 0.891 17 L HN -0.509 7.546 8.230 -0.173 0.072 0.432 18 A N -3.183 119.591 122.820 -0.076 0.000 2.076 18 A HA -0.327 4.110 4.320 0.194 0.000 0.220 18 A C 1.979 179.556 177.584 -0.011 0.000 1.160 18 A CA 2.694 54.742 52.037 0.019 0.000 0.653 18 A CB -0.839 18.133 19.000 -0.048 0.000 0.801 18 A HN 0.560 8.519 8.150 -0.113 0.123 0.455 19 R N -1.898 118.485 120.500 -0.195 0.000 2.062 19 R HA -0.298 4.006 4.340 -0.061 0.000 0.229 19 R C 1.933 178.233 176.300 0.000 0.000 1.128 19 R CA 3.117 59.119 56.100 -0.163 0.000 0.960 19 R CB 0.102 30.219 30.300 -0.305 0.000 0.855 19 R HN 0.009 7.844 8.270 -0.369 0.214 0.432 20 Y N -2.632 117.723 120.300 0.092 0.000 2.497 20 Y HA -0.244 4.343 4.550 0.061 0.000 0.292 20 Y C 2.381 178.335 175.900 0.091 0.000 1.137 20 Y CA 0.200 58.341 58.100 0.068 0.000 1.285 20 Y CB -1.122 37.353 38.460 0.026 0.000 0.991 20 Y HN -0.649 7.156 8.280 -0.650 0.085 0.556 21 Y N 0.321 120.692 120.300 0.120 0.000 2.200 21 Y HA -0.461 4.148 4.550 0.097 0.000 0.290 21 Y C 1.759 177.711 175.900 0.086 0.000 1.137 21 Y CA 3.608 61.758 58.100 0.084 0.000 1.163 21 Y CB -0.460 38.020 38.460 0.033 0.000 0.988 21 Y HN -0.493 7.794 8.280 0.285 0.165 0.518 22 S N -0.361 115.512 115.700 0.288 0.000 2.359 22 S HA -0.461 4.129 4.470 0.199 0.000 0.224 22 S C 1.804 176.527 174.600 0.205 0.000 1.035 22 S CA 4.072 62.390 58.200 0.196 0.000 1.018 22 S CB -0.630 62.637 63.200 0.112 0.000 0.876 22 S HN -0.473 7.984 8.310 0.245 0.000 0.448 23 A N 1.077 124.023 122.820 0.210 0.000 1.930 23 A HA -0.307 4.157 4.320 0.240 0.000 0.217 23 A C 1.674 179.435 177.584 0.295 0.000 1.175 23 A CA 2.988 55.172 52.037 0.245 0.000 0.627 23 A CB -0.655 18.480 19.000 0.225 0.000 0.815 23 A HN -0.554 7.723 8.150 0.212 0.000 0.443 24 L N -1.727 119.619 121.223 0.204 0.000 2.083 24 L HA -0.400 4.024 4.340 0.139 0.000 0.209 24 L C 1.702 178.680 176.870 0.180 0.000 1.083 24 L CA 2.650 57.566 54.840 0.126 0.000 0.752 24 L CB -0.238 41.785 42.059 -0.060 0.000 0.899 24 L HN -0.181 8.057 8.230 0.189 0.106 0.433 25 R N -0.668 119.966 120.500 0.223 0.000 2.070 25 R HA -0.467 3.982 4.340 0.182 0.000 0.233 25 R C 1.837 178.262 176.300 0.208 0.000 1.137 25 R CA 3.738 59.965 56.100 0.213 0.000 0.945 25 R CB -0.568 29.865 30.300 0.220 0.000 0.845 25 R HN 0.440 8.647 8.270 0.252 0.215 0.430 26 H N -0.167 118.968 119.070 0.109 0.000 2.321 26 H HA -0.324 4.246 4.556 0.024 0.000 0.295 26 H C 2.336 177.675 175.328 0.018 0.000 1.102 26 H CA 3.689 59.762 56.048 0.041 0.000 1.266 26 H CB -0.126 29.642 29.762 0.010 0.000 1.363 26 H HN -0.295 8.175 8.280 0.317 0.000 0.492 27 Y N -1.291 119.007 120.300 -0.003 0.000 2.090 27 Y HA -0.339 4.129 4.550 -0.137 0.000 0.274 27 Y C 2.397 178.264 175.900 -0.054 0.000 1.110 27 Y CA 4.478 62.539 58.100 -0.065 0.000 1.092 27 Y CB 0.104 38.555 38.460 -0.014 0.000 0.992 27 Y HN -0.540 7.950 8.280 0.362 0.007 0.479 28 I N -1.647 119.037 120.570 0.191 0.000 2.381 28 I HA -0.707 3.507 4.170 0.073 0.000 0.255 28 I C 2.323 178.465 176.117 0.042 0.000 1.140 28 I CA 3.538 64.887 61.300 0.082 0.000 1.404 28 I CB -0.685 37.341 38.000 0.043 0.000 1.075 28 I HN 0.416 8.762 8.210 0.227 0.000 0.433 29 N N 0.217 118.940 118.700 0.040 0.000 2.062 29 N HA -0.237 4.514 4.740 0.017 0.000 0.191 29 N C 2.071 177.567 175.510 -0.024 0.000 1.042 29 N CA 2.967 56.024 53.050 0.011 0.000 0.845 29 N CB 0.100 38.603 38.487 0.028 0.000 1.024 29 N HN 0.255 8.427 8.380 0.064 0.246 0.424 30 L N -2.459 118.708 121.223 -0.094 0.000 2.072 30 L HA -0.043 4.249 4.340 -0.080 0.000 0.205 30 L C 2.045 178.895 176.870 -0.034 0.000 1.079 30 L CA 3.096 57.870 54.840 -0.111 0.000 0.752 30 L CB -0.803 41.102 42.059 -0.255 0.000 0.906 30 L HN -0.327 7.745 8.230 -0.137 0.076 0.436 31 I N -0.664 119.912 120.570 0.010 0.000 2.208 31 I HA -0.492 3.714 4.170 0.060 0.000 0.245 31 I C 1.571 177.731 176.117 0.072 0.000 1.097 31 I CA 3.861 65.200 61.300 0.066 0.000 1.363 31 I CB -0.593 37.479 38.000 0.120 0.000 1.051 31 I HN 0.879 8.981 8.210 0.005 0.111 0.413 32 T N -2.203 112.388 114.554 0.062 0.000 2.812 32 T HA -0.327 4.130 4.350 0.178 0.000 0.264 32 T C 2.335 177.101 174.700 0.110 0.000 1.042 32 T CA 3.853 66.014 62.100 0.102 0.000 1.140 32 T CB -0.394 68.486 68.868 0.020 0.000 0.870 32 T HN -0.446 7.807 8.240 0.036 0.008 0.445 33 R N 1.229 121.762 120.500 0.055 0.000 2.159 33 R HA -0.422 3.947 4.340 0.049 0.000 0.249 33 R C 2.382 178.710 176.300 0.047 0.000 1.136 33 R CA 3.325 59.450 56.100 0.041 0.000 0.951 33 R CB -0.383 29.922 30.300 0.008 0.000 0.876 33 R HN -0.443 7.750 8.270 0.029 0.095 0.440 34 Q N -3.286 116.539 119.800 0.042 0.000 2.013 34 Q HA -0.152 4.203 4.340 0.025 0.000 0.195 34 Q C 1.852 177.882 176.000 0.051 0.000 0.974 34 Q CA 1.846 57.670 55.803 0.036 0.000 0.826 34 Q CB 0.161 28.914 28.738 0.024 0.000 0.895 34 Q HN -0.633 7.652 8.270 0.039 0.008 0.448 35 R N -1.860 118.688 120.500 0.081 0.000 2.113 35 R HA -0.257 4.111 4.340 0.046 0.000 0.231 35 R C 0.799 177.146 176.300 0.078 0.000 1.129 35 R CA 2.668 58.826 56.100 0.097 0.000 0.915 35 R CB 0.472 30.876 30.300 0.174 0.000 0.837 35 R HN -0.454 7.865 8.270 0.083 0.000 0.430 36 Y N 0.000 120.304 120.300 0.007 0.000 2.660 36 Y HA 0.000 4.554 4.550 0.007 0.000 0.201 36 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 36 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 36 Y HN 0.000 8.362 8.280 0.336 0.119 0.758