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 3ccj_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 K N 1.587 121.986 120.400 -0.002 0.000 2.227 2 K HA 0.328 4.648 4.320 0.000 0.000 0.280 2 K C 0.247 176.845 176.600 -0.002 0.000 1.041 2 K CA -0.503 55.782 56.287 -0.003 0.000 0.905 2 K CB 1.935 34.434 32.500 -0.002 0.000 1.068 2 K HN 0.794 9.044 8.250 -0.000 0.000 0.470 3 K N -0.078 120.320 120.400 -0.003 0.000 2.164 3 K HA 0.365 4.685 4.320 0.000 0.000 0.258 3 K C 0.097 176.696 176.600 -0.001 0.000 0.951 3 K CA -0.661 55.625 56.287 -0.002 0.000 0.844 3 K CB 1.267 33.765 32.500 -0.003 0.000 1.099 3 K HN 0.521 8.771 8.250 -0.000 0.000 0.435 4 S N 1.450 117.150 115.700 -0.000 0.000 2.641 4 S HA 0.066 4.536 4.470 0.000 0.000 0.261 4 S C 1.042 175.642 174.600 -0.000 0.000 1.257 4 S CA -0.598 57.602 58.200 -0.000 0.000 0.983 4 S CB 1.240 64.441 63.200 0.001 0.000 0.990 4 S HN 0.859 9.169 8.310 -0.000 0.000 0.572 5 K N 0.235 120.635 120.400 -0.000 0.000 2.057 5 K HA -0.086 4.234 4.320 0.000 0.000 0.207 5 K C 2.284 178.884 176.600 0.001 0.000 1.049 5 K CA 1.188 57.475 56.287 -0.000 0.000 0.931 5 K CB -0.891 31.610 32.500 0.000 0.000 0.714 5 K HN 0.718 8.968 8.250 -0.000 0.000 0.440 6 A N 0.685 123.506 122.820 0.002 0.000 1.865 6 A HA -0.167 4.153 4.320 0.000 0.000 0.217 6 A C 2.199 179.785 177.584 0.003 0.000 1.191 6 A CA 2.350 54.389 52.037 0.003 0.000 0.623 6 A CB -1.244 17.758 19.000 0.003 0.000 0.826 6 A HN 0.439 8.589 8.150 -0.000 0.000 0.444 7 T N -0.425 114.130 114.554 0.003 0.000 2.699 7 T HA -0.204 4.146 4.350 0.000 0.000 0.268 7 T C 1.966 176.667 174.700 0.002 0.000 1.036 7 T CA 1.906 64.007 62.100 0.003 0.000 1.147 7 T CB -0.195 68.675 68.868 0.003 0.000 0.862 7 T HN 0.595 8.835 8.240 -0.000 0.000 0.446 8 K N 0.790 121.190 120.400 0.001 0.000 2.062 8 K HA -0.025 4.295 4.320 0.000 0.000 0.205 8 K C 2.320 178.921 176.600 0.001 0.000 1.051 8 K CA 0.959 57.245 56.287 -0.001 0.000 0.941 8 K CB 0.013 32.512 32.500 -0.003 0.000 0.719 8 K HN 0.158 8.408 8.250 -0.000 0.000 0.440 9 K N 0.296 120.697 120.400 0.002 0.000 2.152 9 K HA -0.160 4.160 4.320 0.000 0.000 0.206 9 K C 2.213 178.816 176.600 0.005 0.000 1.048 9 K CA 1.284 57.573 56.287 0.003 0.000 0.933 9 K CB -0.017 32.485 32.500 0.004 0.000 0.721 9 K HN 0.186 8.436 8.250 -0.000 0.000 0.447 10 R N 0.577 121.080 120.500 0.005 0.000 2.052 10 R HA 0.037 4.377 4.340 0.000 0.000 0.226 10 R C 2.462 178.767 176.300 0.008 0.000 1.145 10 R CA 0.770 56.874 56.100 0.007 0.000 0.952 10 R CB -0.405 29.899 30.300 0.007 0.000 0.847 10 R HN 0.084 8.354 8.270 -0.000 0.000 0.431 11 L N 0.770 121.997 121.223 0.006 0.000 2.081 11 L HA -0.253 4.087 4.340 0.000 0.000 0.212 11 L C 2.670 179.544 176.870 0.006 0.000 1.080 11 L CA 1.276 56.120 54.840 0.007 0.000 0.754 11 L CB -0.786 41.275 42.059 0.003 0.000 0.893 11 L HN 0.310 8.540 8.230 -0.000 0.000 0.433 12 A N 0.610 123.432 122.820 0.004 0.000 1.842 12 A HA -0.315 4.005 4.320 0.000 0.000 0.217 12 A C 2.395 179.983 177.584 0.007 0.000 1.206 12 A CA 2.337 54.376 52.037 0.003 0.000 0.630 12 A CB -0.679 18.323 19.000 0.003 0.000 0.839 12 A HN 0.359 8.509 8.150 -0.000 0.000 0.447 13 K N -0.482 119.923 120.400 0.008 0.000 2.034 13 K HA -0.177 4.143 4.320 0.000 0.000 0.214 13 K C 1.988 178.596 176.600 0.013 0.000 1.051 13 K CA 1.847 58.140 56.287 0.011 0.000 0.931 13 K CB -0.434 32.073 32.500 0.011 0.000 0.715 13 K HN 0.444 8.694 8.250 -0.000 0.000 0.446 14 L N 0.859 122.090 121.223 0.014 0.000 2.081 14 L HA -0.264 4.076 4.340 0.000 0.000 0.212 14 L C 2.348 179.230 176.870 0.020 0.000 1.080 14 L CA 1.796 56.647 54.840 0.018 0.000 0.754 14 L CB -0.508 41.562 42.059 0.019 0.000 0.893 14 L HN 0.445 8.675 8.230 -0.000 0.000 0.433 15 D N -0.123 120.287 120.400 0.016 0.000 2.084 15 D HA -0.194 4.446 4.640 0.000 0.000 0.196 15 D C 1.821 178.130 176.300 0.015 0.000 0.985 15 D CA 1.635 55.645 54.000 0.016 0.000 0.826 15 D CB -0.091 40.713 40.800 0.007 0.000 0.978 15 D HN 0.200 8.570 8.370 -0.000 0.000 0.456 16 N N -0.678 118.029 118.700 0.012 0.000 2.272 16 N HA -0.140 4.600 4.740 0.000 0.000 0.185 16 N C 1.791 177.308 175.510 0.011 0.000 1.014 16 N CA 0.770 53.827 53.050 0.012 0.000 0.870 16 N CB 0.036 38.531 38.487 0.012 0.000 0.975 16 N HN 0.331 8.711 8.380 -0.000 0.000 0.433 17 Q N 0.044 119.852 119.800 0.013 0.000 2.119 17 Q HA -0.057 4.283 4.340 0.000 0.000 0.201 17 Q C 1.135 177.140 176.000 0.009 0.000 0.972 17 Q CA 0.802 56.611 55.803 0.010 0.000 0.847 17 Q CB -0.107 28.639 28.738 0.014 0.000 0.903 17 Q HN 0.400 8.670 8.270 -0.000 0.000 0.433 18 N N 0.300 119.011 118.700 0.017 0.000 2.696 18 N HA -0.061 4.679 4.740 0.000 0.000 0.196 18 N C -0.445 175.074 175.510 0.015 0.000 1.220 18 N CA -0.129 52.935 53.050 0.024 0.000 0.940 18 N CB 0.279 38.790 38.487 0.041 0.000 0.999 18 N HN 0.023 8.403 8.380 -0.000 0.000 0.447 19 S N -0.282 115.419 115.700 0.002 0.000 2.645 19 S HA 0.220 4.690 4.470 0.000 0.000 0.266 19 S C 0.449 175.031 174.600 -0.029 0.000 1.258 19 S CA -0.626 57.569 58.200 -0.008 0.000 0.990 19 S CB 1.441 64.635 63.200 -0.009 0.000 0.967 19 S HN 0.264 8.574 8.310 -0.000 0.000 0.556 20 R N 0.048 120.524 120.500 -0.040 0.000 2.546 20 R HA 0.426 4.766 4.340 0.000 0.000 0.266 20 R C -1.161 175.077 176.300 -0.104 0.000 1.086 20 R CA -0.514 55.545 56.100 -0.067 0.000 1.160 20 R CB 0.336 30.601 30.300 -0.058 0.000 1.138 20 R HN 0.420 8.690 8.270 -0.000 0.000 0.567 21 V N 4.753 124.584 119.914 -0.139 0.000 2.439 21 V HA 0.172 4.292 4.120 0.000 0.000 0.271 21 V C -1.758 174.184 176.094 -0.254 0.000 1.040 21 V CA -1.331 60.846 62.300 -0.205 0.000 1.002 21 V CB 0.427 32.126 31.823 -0.206 0.000 1.000 21 V HN 0.836 9.026 8.190 -0.000 0.000 0.477 22 P HA -0.015 4.405 4.420 -0.000 0.000 0.261 22 P C 0.910 177.953 177.300 -0.428 0.000 1.173 22 P CA 0.365 63.227 63.100 -0.396 0.000 0.760 22 P CB 0.882 32.225 31.700 -0.594 0.000 0.783 23 A N 5.719 128.430 122.820 -0.181 0.000 1.985 23 A HA -0.201 4.119 4.320 0.000 0.000 0.223 23 A C 2.005 179.574 177.584 -0.025 0.000 1.189 23 A CA 2.055 54.047 52.037 -0.075 0.000 0.658 23 A CB -1.727 17.283 19.000 0.016 0.000 0.820 23 A HN 0.863 9.013 8.150 -0.000 0.000 0.464 24 W N -0.519 120.779 121.300 -0.002 0.000 2.425 24 W HA -0.013 4.647 4.660 -0.000 0.000 0.277 24 W C 1.185 177.704 176.519 -0.001 0.000 1.231 24 W CA 1.135 58.480 57.345 -0.001 0.000 1.248 24 W CB -1.039 28.421 29.460 -0.000 0.000 1.117 24 W HN 0.119 8.299 8.180 -0.000 0.000 0.568 25 V N 2.178 121.824 119.914 -0.446 0.000 2.759 25 V HA -0.299 3.821 4.120 0.000 0.000 0.256 25 V C 2.616 178.647 176.094 -0.105 0.000 1.080 25 V CA 1.594 63.669 62.300 -0.376 0.000 1.101 25 V CB -0.608 30.822 31.823 -0.655 0.000 0.698 25 V HN 0.076 8.266 8.190 -0.000 0.000 0.477 26 M N -0.567 118.983 119.600 -0.083 0.000 2.098 26 M HA -0.045 4.435 4.480 0.000 0.000 0.262 26 M C 2.213 178.529 176.300 0.026 0.000 1.072 26 M CA 1.796 57.077 55.300 -0.031 0.000 1.133 26 M CB -1.190 31.391 32.600 -0.032 0.000 1.344 26 M HN 0.249 8.539 8.290 -0.000 0.000 0.414 27 L N -0.064 121.200 121.223 0.069 0.000 2.017 27 L HA -0.193 4.147 4.340 0.000 0.000 0.208 27 L C 2.508 179.441 176.870 0.106 0.000 1.073 27 L CA 1.283 56.177 54.840 0.090 0.000 0.745 27 L CB -0.820 41.309 42.059 0.118 0.000 0.894 27 L HN 0.339 8.569 8.230 -0.000 0.000 0.432 28 K N -0.054 120.448 120.400 0.170 0.000 2.519 28 K HA -0.132 4.188 4.320 0.000 0.000 0.196 28 K C 1.347 178.013 176.600 0.109 0.000 1.041 28 K CA 1.545 57.935 56.287 0.171 0.000 0.954 28 K CB 0.054 32.744 32.500 0.316 0.000 0.774 28 K HN 0.495 8.745 8.250 -0.000 0.000 0.480 29 T N -3.734 110.865 114.554 0.076 0.000 3.058 29 T HA 0.076 4.426 4.350 0.000 0.000 0.278 29 T C -0.410 174.310 174.700 0.033 0.000 0.974 29 T CA -0.317 61.811 62.100 0.047 0.000 0.893 29 T CB 0.198 69.084 68.868 0.030 0.000 1.138 29 T HN 0.093 8.333 8.240 -0.000 0.000 0.529 30 D N 2.532 122.953 120.400 0.035 0.000 2.812 30 D HA -0.137 4.503 4.640 0.000 0.000 0.237 30 D C 0.255 176.564 176.300 0.016 0.000 1.162 30 D CA 1.034 55.049 54.000 0.025 0.000 0.740 30 D CB -1.032 39.782 40.800 0.023 0.000 1.000 30 D HN 0.738 9.108 8.370 -0.000 0.000 0.416 36 N N 1.589 120.073 118.700 -0.360 0.000 2.472 36 N HA 0.135 4.875 4.740 0.000 0.000 0.277 36 N C -0.178 175.102 175.510 -0.384 0.000 1.081 36 N CA -0.034 52.810 53.050 -0.342 0.000 0.973 36 N CB 0.759 39.147 38.487 -0.164 0.000 1.105 36 N HN 0.580 8.960 8.380 -0.000 0.000 0.470 37 H N 1.662 120.720 119.070 -0.020 0.000 2.529 37 H HA 0.265 4.821 4.556 0.000 0.000 0.277 37 H C 0.019 175.341 175.328 -0.009 0.000 1.004 37 H CA 0.188 56.227 56.048 -0.014 0.000 1.167 37 H CB 0.568 30.322 29.762 -0.014 0.000 1.445 37 H HN 0.477 8.757 8.280 -0.000 0.000 0.554 38 K N 0.931 121.363 120.400 0.052 0.000 2.592 38 K HA 0.194 4.514 4.320 0.000 0.000 0.203 38 K C -0.278 176.338 176.600 0.025 0.000 1.070 38 K CA -0.259 56.054 56.287 0.043 0.000 1.062 38 K CB 0.988 33.512 32.500 0.039 0.000 0.814 38 K HN 0.142 8.392 8.250 -0.000 0.000 0.502 39 R N 2.270 122.778 120.500 0.012 0.000 2.457 39 R HA 0.054 4.394 4.340 0.000 0.000 0.335 39 R C 0.210 176.533 176.300 0.039 0.000 1.003 39 R CA 0.280 56.391 56.100 0.017 0.000 1.003 39 R CB 0.172 30.472 30.300 -0.001 0.000 0.950 39 R HN 0.120 8.390 8.270 -0.000 0.000 0.428 40 R N 1.721 122.256 120.500 0.059 0.000 2.674 40 R HA 0.277 4.617 4.340 0.000 0.000 0.266 40 R C -0.998 175.390 176.300 0.147 0.000 1.016 40 R CA -0.770 55.378 56.100 0.081 0.000 1.062 40 R CB 1.167 31.504 30.300 0.063 0.000 1.142 40 R HN 0.578 8.848 8.270 -0.000 0.000 0.517 41 H N 1.711 120.788 119.070 0.011 0.000 2.768 41 H HA 0.171 4.727 4.556 -0.000 0.000 0.371 41 H C 0.630 175.973 175.328 0.024 0.000 1.151 41 H CA -0.828 55.220 56.048 0.000 0.000 1.165 41 H CB 0.799 30.492 29.762 -0.116 0.000 1.722 41 H HN 0.706 8.986 8.280 -0.000 0.000 0.543 42 W N 4.155 125.108 121.300 -0.578 0.000 2.355 42 W HA -0.086 4.574 4.660 0.000 0.000 0.309 42 W C 1.164 177.543 176.519 -0.234 0.000 1.206 42 W CA 1.017 58.147 57.345 -0.358 0.000 1.284 42 W CB -0.522 28.733 29.460 -0.342 0.000 1.145 42 W HN 0.554 8.734 8.180 -0.000 0.000 0.502 43 R N 0.303 120.135 120.500 -1.114 0.000 2.052 43 R HA -0.038 4.302 4.340 0.000 0.000 0.226 43 R C 2.714 178.875 176.300 -0.232 0.000 1.145 43 R CA 0.955 56.609 56.100 -0.744 0.000 0.952 43 R CB -0.245 29.300 30.300 -1.258 0.000 0.847 43 R HN -0.165 8.105 8.270 -0.000 0.000 0.431 44 R N 0.772 121.267 120.500 -0.008 0.000 2.120 44 R HA 0.005 4.345 4.340 0.000 0.000 0.234 44 R C 0.620 176.914 176.300 -0.010 0.000 1.123 44 R CA 0.859 56.949 56.100 -0.018 0.000 0.975 44 R CB -0.686 29.583 30.300 -0.052 0.000 0.866 44 R HN 0.376 8.646 8.270 -0.000 0.000 0.446 45 N N 0.414 119.122 118.700 0.014 0.000 2.604 45 N HA 0.098 4.838 4.740 0.000 0.000 0.297 45 N C -0.920 174.598 175.510 0.014 0.000 1.266 45 N CA -0.411 52.650 53.050 0.018 0.000 0.961 45 N CB 1.241 39.753 38.487 0.041 0.000 1.166 45 N HN -0.044 8.336 8.380 -0.000 0.000 0.601 46 D N 0.234 120.645 120.400 0.019 0.000 2.936 46 D HA 0.177 4.817 4.640 0.000 0.000 0.238 46 D C -0.201 176.113 176.300 0.023 0.000 1.248 46 D CA -0.203 53.810 54.000 0.021 0.000 0.903 46 D CB 1.787 42.595 40.800 0.014 0.000 1.544 46 D HN 0.584 8.954 8.370 -0.000 0.000 0.543 47 T N 1.087 115.657 114.554 0.027 0.000 3.210 47 T HA 0.423 4.773 4.350 0.000 0.000 0.290 47 T C 0.137 174.849 174.700 0.019 0.000 1.229 47 T CA -0.082 62.032 62.100 0.024 0.000 0.920 47 T CB 0.643 69.527 68.868 0.027 0.000 2.279 47 T HN 0.213 8.453 8.240 -0.000 0.000 0.552 48 D N -0.178 120.232 120.400 0.017 0.000 2.467 48 D HA 0.623 5.263 4.640 0.000 0.000 0.245 48 D C -0.440 175.868 176.300 0.013 0.000 1.038 48 D CA -0.243 53.765 54.000 0.014 0.000 1.038 48 D CB 0.976 41.783 40.800 0.012 0.000 1.278 48 D HN 0.840 9.210 8.370 -0.000 0.000 0.564 49 E N 0.000 120.206 120.200 0.011 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.010 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 8.360 8.360 -0.000 0.000 0.440