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 3he5_1_C DATA FIRST_RESID 1 DATA SEQUENCE NLVAQLENEV ASLENENETL KKKNLHKKDL IAYLEKEIAN LRKKIE 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.724 122.947 121.223 -0.000 0.000 2.072 2 L HA 0.270 4.610 4.340 0.000 0.000 0.205 2 L C 1.759 178.629 176.870 0.000 0.000 1.079 2 L CA 1.662 56.502 54.840 0.000 0.000 0.752 2 L CB -0.554 41.505 42.059 0.000 0.000 0.906 2 L HN 0.079 8.309 8.230 -0.000 0.000 0.436 3 V N 0.435 120.349 119.914 -0.000 0.000 2.307 3 V HA -0.249 3.872 4.120 0.000 0.000 0.245 3 V C 2.880 178.974 176.094 -0.000 0.000 1.045 3 V CA 1.572 63.872 62.300 -0.000 0.000 1.024 3 V CB -1.219 30.604 31.823 -0.000 0.000 0.651 3 V HN 0.616 8.806 8.190 -0.000 0.000 0.449 4 A N -0.693 122.127 122.820 -0.000 0.000 1.958 4 A HA -0.365 3.955 4.320 0.000 0.000 0.221 4 A C 2.245 179.829 177.584 -0.000 0.000 1.178 4 A CA 2.545 54.582 52.037 -0.000 0.000 0.642 4 A CB -0.534 18.466 19.000 -0.000 0.000 0.816 4 A HN 0.673 8.823 8.150 -0.000 0.000 0.453 5 Q N -0.491 119.309 119.800 -0.000 0.000 2.033 5 Q HA -0.051 4.290 4.340 0.000 0.000 0.196 5 Q C 2.065 178.065 176.000 -0.000 0.000 0.970 5 Q CA 1.196 56.999 55.803 -0.000 0.000 0.828 5 Q CB -0.233 28.505 28.738 -0.000 0.000 0.895 5 Q HN 0.644 8.914 8.270 -0.000 0.000 0.440 6 L N 0.648 121.871 121.223 0.000 0.000 2.042 6 L HA -0.199 4.141 4.340 0.000 0.000 0.210 6 L C 2.366 179.236 176.870 0.000 0.000 1.076 6 L CA 1.582 56.422 54.840 0.000 0.000 0.749 6 L CB -0.430 41.629 42.059 0.000 0.000 0.893 6 L HN 0.321 8.551 8.230 -0.000 0.000 0.432 7 E N -0.206 119.994 120.200 0.000 0.000 2.150 7 E HA -0.160 4.190 4.350 0.000 0.000 0.193 7 E C 1.963 178.563 176.600 -0.000 0.000 0.985 7 E CA 0.667 57.067 56.400 -0.000 0.000 0.814 7 E CB -0.040 29.660 29.700 -0.000 0.000 0.752 7 E HN 0.452 8.812 8.360 -0.000 0.000 0.466 8 N N 0.796 119.496 118.700 -0.000 0.000 2.244 8 N HA -0.172 4.568 4.740 0.000 0.000 0.183 8 N C 1.817 177.327 175.510 -0.000 0.000 1.016 8 N CA 0.897 53.947 53.050 -0.000 0.000 0.866 8 N CB 0.074 38.561 38.487 -0.000 0.000 0.980 8 N HN 0.146 8.526 8.380 -0.000 0.000 0.430 9 E N 0.942 121.142 120.200 -0.000 0.000 2.106 9 E HA -0.047 4.303 4.350 0.000 0.000 0.192 9 E C 1.903 178.503 176.600 0.000 0.000 0.984 9 E CA 0.575 56.975 56.400 0.000 0.000 0.806 9 E CB -0.068 29.632 29.700 0.000 0.000 0.750 9 E HN -0.042 8.318 8.360 -0.000 0.000 0.458 10 V N 0.650 120.564 119.914 0.000 0.000 2.307 10 V HA -0.236 3.884 4.120 0.000 0.000 0.245 10 V C 2.331 178.425 176.094 0.000 0.000 1.045 10 V CA 1.841 64.141 62.300 0.000 0.000 1.024 10 V CB -0.748 31.075 31.823 0.000 0.000 0.651 10 V HN 0.497 8.687 8.190 -0.000 0.000 0.449 11 A N -1.196 121.623 122.820 -0.000 0.000 1.933 11 A HA -0.224 4.096 4.320 0.000 0.000 0.218 11 A C 2.538 180.121 177.584 -0.000 0.000 1.175 11 A CA 2.223 54.260 52.037 -0.000 0.000 0.628 11 A CB -0.681 18.319 19.000 -0.001 0.000 0.814 11 A HN 0.487 8.637 8.150 -0.000 0.000 0.444 12 S N -0.633 115.067 115.700 -0.000 0.000 2.355 12 S HA -0.038 4.433 4.470 0.000 0.000 0.222 12 S C 1.887 176.487 174.600 0.000 0.000 1.031 12 S CA 1.274 59.473 58.200 -0.000 0.000 0.993 12 S CB -0.407 62.793 63.200 -0.000 0.000 0.859 12 S HN 0.489 8.799 8.310 -0.000 0.000 0.453 13 L N 0.979 122.203 121.223 0.000 0.000 2.201 13 L HA -0.026 4.314 4.340 0.000 0.000 0.212 13 L C 2.599 179.470 176.870 0.001 0.000 1.105 13 L CA 1.139 55.980 54.840 0.001 0.000 0.775 13 L CB -0.383 41.676 42.059 0.001 0.000 0.913 13 L HN 0.384 8.614 8.230 -0.000 0.000 0.440 14 E N -0.141 120.060 120.200 0.001 0.000 2.047 14 E HA -0.233 4.117 4.350 0.000 0.000 0.191 14 E C 1.923 178.524 176.600 0.001 0.000 0.987 14 E CA 1.144 57.544 56.400 0.001 0.000 0.799 14 E CB -0.154 29.547 29.700 0.000 0.000 0.752 14 E HN 0.455 8.815 8.360 -0.000 0.000 0.449 15 N N 1.116 119.816 118.700 -0.000 0.000 2.069 15 N HA -0.267 4.473 4.740 0.000 0.000 0.191 15 N C 1.934 177.444 175.510 -0.000 0.000 1.031 15 N CA 1.386 54.436 53.050 -0.001 0.000 0.852 15 N CB -0.003 38.483 38.487 -0.002 0.000 1.018 15 N HN 0.174 8.554 8.380 -0.000 0.000 0.423 16 E N 0.242 120.442 120.200 0.000 0.000 2.085 16 E HA -0.195 4.156 4.350 0.000 0.000 0.194 16 E C 1.535 178.137 176.600 0.002 0.000 0.994 16 E CA 1.270 57.671 56.400 0.001 0.000 0.801 16 E CB 0.016 29.716 29.700 0.001 0.000 0.743 16 E HN 0.400 8.760 8.360 -0.000 0.000 0.453 17 N N 0.774 119.476 118.700 0.003 0.000 2.106 17 N HA -0.184 4.556 4.740 0.000 0.000 0.188 17 N C 1.649 177.162 175.510 0.004 0.000 1.029 17 N CA 1.223 54.275 53.050 0.004 0.000 0.848 17 N CB -0.416 38.073 38.487 0.004 0.000 1.007 17 N HN 0.314 8.694 8.380 -0.000 0.000 0.423 18 E N -0.028 120.174 120.200 0.003 0.000 2.160 18 E HA -0.137 4.214 4.350 0.000 0.000 0.195 18 E C 1.100 177.702 176.600 0.003 0.000 0.991 18 E CA 1.261 57.662 56.400 0.003 0.000 0.810 18 E CB 0.120 29.821 29.700 0.001 0.000 0.742 18 E HN 0.294 8.654 8.360 -0.000 0.000 0.466 19 T N 0.967 115.522 114.554 0.002 0.000 2.812 19 T HA -0.112 4.238 4.350 0.000 0.000 0.264 19 T C 1.663 176.366 174.700 0.005 0.000 1.042 19 T CA 0.710 62.810 62.100 0.001 0.000 1.140 19 T CB -0.166 68.702 68.868 -0.001 0.000 0.870 19 T HN 0.080 8.320 8.240 -0.000 0.000 0.445 20 L N 1.649 122.877 121.223 0.008 0.000 2.056 20 L HA 0.078 4.418 4.340 0.000 0.000 0.207 20 L C 2.353 179.233 176.870 0.017 0.000 1.078 20 L CA 1.788 56.636 54.840 0.012 0.000 0.749 20 L CB -0.673 41.392 42.059 0.010 0.000 0.901 20 L HN 0.110 8.340 8.230 -0.000 0.000 0.433 21 K N -0.320 120.088 120.400 0.014 0.000 2.032 21 K HA -0.291 4.030 4.320 0.000 0.000 0.209 21 K C 2.310 178.923 176.600 0.023 0.000 1.048 21 K CA 2.055 58.352 56.287 0.016 0.000 0.927 21 K CB -0.181 32.326 32.500 0.012 0.000 0.712 21 K HN 0.258 8.508 8.250 -0.000 0.000 0.441 22 K N 0.821 121.233 120.400 0.019 0.000 2.097 22 K HA -0.155 4.165 4.320 0.000 0.000 0.206 22 K C 1.808 178.434 176.600 0.044 0.000 1.049 22 K CA 1.605 57.906 56.287 0.023 0.000 0.933 22 K CB 0.096 32.599 32.500 0.005 0.000 0.717 22 K HN 0.096 8.346 8.250 -0.000 0.000 0.442 23 K N 0.111 120.535 120.400 0.040 0.000 2.148 23 K HA -0.073 4.247 4.320 0.000 0.000 0.204 23 K C 1.767 178.420 176.600 0.087 0.000 1.050 23 K CA 1.335 57.662 56.287 0.067 0.000 0.942 23 K CB -0.046 32.480 32.500 0.043 0.000 0.724 23 K HN 0.179 8.429 8.250 -0.000 0.000 0.446 24 N N 1.005 119.738 118.700 0.055 0.000 2.216 24 N HA -0.069 4.671 4.740 0.000 0.000 0.183 24 N C 1.714 177.252 175.510 0.046 0.000 1.017 24 N CA 0.924 54.000 53.050 0.042 0.000 0.861 24 N CB -0.154 38.349 38.487 0.026 0.000 0.986 24 N HN 0.127 8.507 8.380 -0.000 0.000 0.428 25 L N -0.221 121.036 121.223 0.057 0.000 2.275 25 L HA -0.115 4.225 4.340 0.000 0.000 0.215 25 L C 2.165 179.090 176.870 0.091 0.000 1.119 25 L CA 0.937 55.811 54.840 0.057 0.000 0.790 25 L CB -0.417 41.673 42.059 0.051 0.000 0.919 25 L HN 0.214 8.444 8.230 -0.000 0.000 0.443 26 H N 0.586 119.656 119.070 0.001 0.000 2.415 26 H HA -0.028 4.529 4.556 0.001 0.000 0.297 26 H C 2.142 177.472 175.328 0.003 0.000 1.048 26 H CA 1.276 57.323 56.048 -0.002 0.000 1.365 26 H CB 0.274 30.032 29.762 -0.007 0.000 1.421 26 H HN 0.080 8.360 8.280 -0.000 0.000 0.533 27 K N 0.377 120.742 120.400 -0.060 0.000 2.097 27 K HA -0.117 4.203 4.320 0.000 0.000 0.206 27 K C 2.104 178.656 176.600 -0.079 0.000 1.049 27 K CA 1.253 57.480 56.287 -0.101 0.000 0.933 27 K CB 0.063 32.549 32.500 -0.022 0.000 0.717 27 K HN 0.232 8.482 8.250 -0.000 0.000 0.442 28 K N 0.771 121.150 120.400 -0.035 0.000 2.097 28 K HA -0.137 4.184 4.320 0.000 0.000 0.206 28 K C 1.608 178.194 176.600 -0.023 0.000 1.049 28 K CA 1.418 57.694 56.287 -0.018 0.000 0.933 28 K CB 0.058 32.559 32.500 0.003 0.000 0.717 28 K HN 0.087 8.337 8.250 -0.000 0.000 0.442 29 D N 0.666 121.041 120.400 -0.043 0.000 2.144 29 D HA -0.136 4.504 4.640 0.000 0.000 0.200 29 D C 1.763 178.034 176.300 -0.049 0.000 0.978 29 D CA 0.653 54.634 54.000 -0.032 0.000 0.833 29 D CB -0.066 40.730 40.800 -0.007 0.000 0.961 29 D HN 0.022 8.392 8.370 -0.000 0.000 0.470 30 L N 1.011 122.146 121.223 -0.148 0.000 2.046 30 L HA -0.090 4.250 4.340 0.000 0.000 0.208 30 L C 2.100 178.996 176.870 0.043 0.000 1.077 30 L CA 1.332 56.123 54.840 -0.083 0.000 0.747 30 L CB -0.556 41.398 42.059 -0.174 0.000 0.896 30 L HN -0.004 8.226 8.230 -0.000 0.000 0.432 31 I N -0.503 120.068 120.570 0.002 0.000 2.286 31 I HA -0.294 3.876 4.170 0.000 0.000 0.248 31 I C 2.574 178.707 176.117 0.026 0.000 1.115 31 I CA 1.088 62.397 61.300 0.015 0.000 1.392 31 I CB -0.759 37.240 38.000 -0.002 0.000 1.065 31 I HN 0.350 8.560 8.210 -0.000 0.000 0.418 32 A N 0.507 123.348 122.820 0.035 0.000 1.902 32 A HA -0.291 4.029 4.320 0.000 0.000 0.217 32 A C 2.326 179.945 177.584 0.058 0.000 1.181 32 A CA 1.715 53.774 52.037 0.038 0.000 0.623 32 A CB -1.077 17.948 19.000 0.042 0.000 0.818 32 A HN 0.546 8.696 8.150 -0.000 0.000 0.443 33 Y N 0.436 120.718 120.300 -0.029 0.000 2.181 33 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 33 Y C 1.905 177.792 175.900 -0.022 0.000 1.146 33 Y CA 1.791 59.877 58.100 -0.024 0.000 1.164 33 Y CB -0.238 38.204 38.460 -0.030 0.000 0.982 33 Y HN 0.208 8.488 8.280 -0.000 0.000 0.515 34 L N -0.008 121.201 121.223 -0.022 0.000 2.056 34 L HA -0.167 4.173 4.340 0.000 0.000 0.207 34 L C 2.348 179.144 176.870 -0.123 0.000 1.078 34 L CA 1.569 56.350 54.840 -0.099 0.000 0.749 34 L CB -0.509 41.558 42.059 0.012 0.000 0.901 34 L HN 0.282 8.512 8.230 -0.000 0.000 0.433 35 E N 0.105 120.260 120.200 -0.075 0.000 2.152 35 E HA -0.230 4.120 4.350 0.000 0.000 0.192 35 E C 2.032 178.580 176.600 -0.086 0.000 0.983 35 E CA 0.737 57.098 56.400 -0.064 0.000 0.818 35 E CB 0.014 29.694 29.700 -0.034 0.000 0.758 35 E HN 0.374 8.734 8.360 -0.000 0.000 0.467 36 K N 1.134 121.468 120.400 -0.111 0.000 2.097 36 K HA -0.205 4.116 4.320 0.000 0.000 0.205 36 K C 2.094 178.598 176.600 -0.160 0.000 1.050 36 K CA 1.248 57.465 56.287 -0.116 0.000 0.938 36 K CB 0.113 32.548 32.500 -0.108 0.000 0.718 36 K HN -0.098 8.152 8.250 -0.000 0.000 0.442 37 E N 0.860 120.908 120.200 -0.254 0.000 2.150 37 E HA -0.131 4.220 4.350 0.000 0.000 0.193 37 E C 1.613 178.129 176.600 -0.141 0.000 0.985 37 E CA 1.194 57.442 56.400 -0.253 0.000 0.814 37 E CB -0.034 29.442 29.700 -0.374 0.000 0.752 37 E HN 0.358 8.718 8.360 -0.000 0.000 0.466 38 I N 0.115 120.617 120.570 -0.113 0.000 2.277 38 I HA -0.131 4.040 4.170 0.000 0.000 0.243 38 I C 2.389 178.471 176.117 -0.057 0.000 1.094 38 I CA 0.843 62.100 61.300 -0.072 0.000 1.393 38 I CB -0.456 37.510 38.000 -0.056 0.000 1.078 38 I HN 0.171 8.381 8.210 -0.000 0.000 0.417 39 A N 0.958 123.744 122.820 -0.057 0.000 1.986 39 A HA -0.294 4.026 4.320 0.000 0.000 0.220 39 A C 2.137 179.696 177.584 -0.042 0.000 1.171 39 A CA 2.334 54.345 52.037 -0.043 0.000 0.640 39 A CB -1.160 17.816 19.000 -0.040 0.000 0.811 39 A HN 0.622 8.772 8.150 -0.000 0.000 0.451 40 N N -0.147 118.520 118.700 -0.054 0.000 2.062 40 N HA -0.106 4.634 4.740 0.000 0.000 0.191 40 N C 1.785 177.272 175.510 -0.039 0.000 1.042 40 N CA 1.422 54.444 53.050 -0.048 0.000 0.845 40 N CB -0.211 38.239 38.487 -0.062 0.000 1.024 40 N HN 0.465 8.845 8.380 -0.000 0.000 0.424 41 L N 0.763 121.960 121.223 -0.044 0.000 2.131 41 L HA -0.101 4.239 4.340 0.000 0.000 0.210 41 L C 2.734 179.588 176.870 -0.026 0.000 1.092 41 L CA 0.973 55.793 54.840 -0.034 0.000 0.759 41 L CB -0.250 41.787 42.059 -0.036 0.000 0.903 41 L HN 0.205 8.435 8.230 -0.000 0.000 0.435 42 R N 0.063 120.546 120.500 -0.028 0.000 2.073 42 R HA -0.098 4.242 4.340 0.000 0.000 0.229 42 R C 2.225 178.513 176.300 -0.019 0.000 1.120 42 R CA 0.983 57.070 56.100 -0.022 0.000 0.967 42 R CB -0.149 30.137 30.300 -0.022 0.000 0.862 42 R HN 0.297 8.567 8.270 -0.000 0.000 0.436 43 K N 0.771 121.159 120.400 -0.020 0.000 2.280 43 K HA -0.124 4.197 4.320 0.000 0.000 0.202 43 K C 1.848 178.439 176.600 -0.015 0.000 1.047 43 K CA 1.109 57.386 56.287 -0.016 0.000 0.942 43 K CB 0.036 32.525 32.500 -0.017 0.000 0.739 43 K HN 0.143 8.393 8.250 -0.000 0.000 0.457 44 K N 0.685 121.076 120.400 -0.016 0.000 2.026 44 K HA -0.061 4.259 4.320 0.000 0.000 0.208 44 K C 1.757 178.351 176.600 -0.011 0.000 1.048 44 K CA 1.201 57.480 56.287 -0.014 0.000 0.929 44 K CB 0.031 32.522 32.500 -0.015 0.000 0.713 44 K HN 0.163 8.413 8.250 -0.000 0.000 0.439 45 I N 0.524 121.087 120.570 -0.012 0.000 3.883 45 I HA 0.030 4.201 4.170 0.000 0.000 0.326 45 I C 1.149 177.261 176.117 -0.009 0.000 1.283 45 I CA -0.171 61.123 61.300 -0.010 0.000 1.161 45 I CB -0.137 37.857 38.000 -0.010 0.000 1.012 45 I HN 0.237 8.447 8.210 -0.000 0.000 0.421 46 E N 0.000 120.194 120.200 -0.010 0.000 2.725 46 E HA 0.000 4.350 4.350 0.000 0.000 0.291 46 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 46 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 46 E HN 0.000 8.360 8.360 -0.000 0.000 0.440