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 3cpw_1_1 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 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.135 121.532 120.400 -0.004 0.000 2.358 2 K HA 0.339 4.659 4.320 -0.000 0.000 0.260 2 K C -0.178 176.419 176.600 -0.004 0.000 0.956 2 K CA -0.678 55.606 56.287 -0.005 0.000 0.834 2 K CB 2.103 34.601 32.500 -0.004 0.000 1.102 2 K HN 0.802 nan 8.250 nan 0.000 0.431 3 K N 0.306 120.703 120.400 -0.005 0.000 2.130 3 K HA 0.362 4.682 4.320 -0.000 0.000 0.268 3 K C 0.235 176.833 176.600 -0.003 0.000 0.983 3 K CA -0.510 55.774 56.287 -0.004 0.000 0.893 3 K CB 1.231 33.728 32.500 -0.005 0.000 1.066 3 K HN 0.511 nan 8.250 nan 0.000 0.450 4 S N 1.497 117.196 115.700 -0.002 0.000 2.655 4 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 4 S C 1.070 175.669 174.600 -0.001 0.000 1.240 4 S CA -0.538 57.661 58.200 -0.001 0.000 0.986 4 S CB 1.396 64.596 63.200 -0.000 0.000 0.985 4 S HN 0.872 nan 8.310 nan 0.000 0.562 5 K N 0.272 120.672 120.400 -0.001 0.000 2.026 5 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 5 K C 2.258 178.858 176.600 0.000 0.000 1.048 5 K CA 1.306 57.593 56.287 -0.001 0.000 0.929 5 K CB -0.940 31.560 32.500 -0.001 0.000 0.713 5 K HN 0.730 nan 8.250 nan 0.000 0.439 6 A N 0.629 123.450 122.820 0.001 0.000 1.858 6 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 6 A C 2.234 179.820 177.584 0.002 0.000 1.190 6 A CA 2.299 54.338 52.037 0.002 0.000 0.617 6 A CB -1.246 17.755 19.000 0.002 0.000 0.827 6 A HN 0.445 nan 8.150 nan 0.000 0.443 7 T N -0.442 114.113 114.554 0.002 0.000 2.699 7 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 7 T C 1.978 176.679 174.700 0.001 0.000 1.036 7 T CA 1.982 64.083 62.100 0.002 0.000 1.147 7 T CB -0.229 68.640 68.868 0.001 0.000 0.862 7 T HN 0.608 nan 8.240 nan 0.000 0.446 8 K N 0.713 121.112 120.400 -0.000 0.000 2.147 8 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 8 K C 2.208 178.808 176.600 0.000 0.000 1.049 8 K CA 1.209 57.495 56.287 -0.002 0.000 0.936 8 K CB 0.014 32.512 32.500 -0.004 0.000 0.722 8 K HN 0.255 nan 8.250 nan 0.000 0.446 9 K N -0.036 120.365 120.400 0.002 0.000 2.097 9 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 9 K C 2.242 178.845 176.600 0.005 0.000 1.050 9 K CA 1.279 57.568 56.287 0.003 0.000 0.938 9 K CB -0.025 32.477 32.500 0.004 0.000 0.718 9 K HN 0.116 nan 8.250 nan 0.000 0.442 10 R N 0.700 121.203 120.500 0.005 0.000 2.073 10 R HA 0.002 4.342 4.340 -0.000 0.000 0.229 10 R C 2.349 178.654 176.300 0.008 0.000 1.120 10 R CA 0.921 57.025 56.100 0.007 0.000 0.967 10 R CB -0.288 30.017 30.300 0.008 0.000 0.862 10 R HN 0.133 nan 8.270 nan 0.000 0.436 11 L N 0.239 121.466 121.223 0.006 0.000 2.083 11 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 11 L C 2.647 179.521 176.870 0.006 0.000 1.083 11 L CA 1.130 55.974 54.840 0.007 0.000 0.752 11 L CB -0.589 41.471 42.059 0.002 0.000 0.899 11 L HN 0.270 nan 8.230 nan 0.000 0.433 12 A N 0.266 123.088 122.820 0.004 0.000 1.877 12 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 12 A C 2.397 179.986 177.584 0.009 0.000 1.186 12 A CA 2.093 54.133 52.037 0.004 0.000 0.620 12 A CB -0.477 18.525 19.000 0.003 0.000 0.822 12 A HN 0.327 nan 8.150 nan 0.000 0.443 13 K N -0.293 120.112 120.400 0.010 0.000 2.009 13 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 13 K C 1.942 178.551 176.600 0.015 0.000 1.049 13 K CA 1.532 57.826 56.287 0.012 0.000 0.929 13 K CB -0.377 32.130 32.500 0.012 0.000 0.714 13 K HN 0.460 nan 8.250 nan 0.000 0.440 14 L N 0.910 122.142 121.223 0.016 0.000 2.081 14 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 14 L C 2.281 179.165 176.870 0.024 0.000 1.080 14 L CA 1.810 56.662 54.840 0.020 0.000 0.754 14 L CB -0.570 41.502 42.059 0.022 0.000 0.893 14 L HN 0.416 nan 8.230 nan 0.000 0.433 15 D N -0.198 120.215 120.400 0.021 0.000 2.144 15 D HA -0.218 4.422 4.640 -0.000 0.000 0.200 15 D C 1.951 178.264 176.300 0.022 0.000 0.978 15 D CA 1.306 55.319 54.000 0.022 0.000 0.833 15 D CB -0.033 40.775 40.800 0.014 0.000 0.961 15 D HN 0.231 nan 8.370 nan 0.000 0.470 16 N N -0.634 118.077 118.700 0.018 0.000 2.142 16 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 16 N C 1.708 177.227 175.510 0.016 0.000 1.023 16 N CA 0.645 53.705 53.050 0.017 0.000 0.852 16 N CB 0.033 38.529 38.487 0.016 0.000 0.998 16 N HN 0.286 nan 8.380 nan 0.000 0.424 17 Q N 0.266 120.076 119.800 0.016 0.000 2.291 17 Q HA -0.069 4.271 4.340 -0.000 0.000 0.206 17 Q C 0.940 176.947 176.000 0.012 0.000 0.976 17 Q CA 0.766 56.577 55.803 0.013 0.000 0.875 17 Q CB -0.254 28.494 28.738 0.015 0.000 0.927 17 Q HN 0.435 nan 8.270 nan 0.000 0.450 18 N N 1.022 119.735 118.700 0.021 0.000 2.551 18 N HA -0.046 4.694 4.740 -0.000 0.000 0.199 18 N C -0.253 175.270 175.510 0.022 0.000 1.277 18 N CA -0.325 52.742 53.050 0.028 0.000 0.870 18 N CB 0.333 38.848 38.487 0.046 0.000 1.028 18 N HN 0.166 nan 8.380 nan 0.000 0.452 19 S N -0.707 114.998 115.700 0.009 0.000 2.707 19 S HA 0.335 4.805 4.470 -0.000 0.000 0.276 19 S C 0.104 174.691 174.600 -0.021 0.000 1.179 19 S CA -0.903 57.298 58.200 0.001 0.000 0.992 19 S CB 2.126 65.328 63.200 0.002 0.000 1.030 19 S HN 0.206 nan 8.310 nan 0.000 0.554 20 R N -0.361 120.121 120.500 -0.031 0.000 2.549 20 R HA 0.554 4.894 4.340 -0.000 0.000 0.267 20 R C -1.072 175.174 176.300 -0.090 0.000 1.045 20 R CA -0.770 55.294 56.100 -0.059 0.000 1.115 20 R CB 0.741 31.010 30.300 -0.051 0.000 1.121 20 R HN 0.589 nan 8.270 nan 0.000 0.543 21 V N 5.234 125.072 119.914 -0.126 0.000 2.450 21 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 21 V C -1.673 174.288 176.094 -0.221 0.000 1.019 21 V CA -1.074 61.115 62.300 -0.185 0.000 1.062 21 V CB 0.396 32.101 31.823 -0.196 0.000 0.979 21 V HN 0.837 nan 8.190 nan 0.000 0.477 22 P HA -0.014 nan 4.420 nan 0.000 0.264 22 P C 0.724 177.810 177.300 -0.357 0.000 1.179 22 P CA 0.277 63.178 63.100 -0.332 0.000 0.763 22 P CB 0.837 32.219 31.700 -0.530 0.000 0.806 23 A N 4.977 127.710 122.820 -0.144 0.000 1.908 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 23 A C 2.066 179.632 177.584 -0.031 0.000 1.181 23 A CA 1.718 53.718 52.037 -0.062 0.000 0.627 23 A CB -1.666 17.350 19.000 0.026 0.000 0.818 23 A HN 0.862 nan 8.150 nan 0.000 0.445 24 W N -0.151 121.148 121.300 -0.002 0.000 2.364 24 W HA -0.082 4.578 4.660 -0.000 0.000 0.281 24 W C 1.158 177.677 176.519 -0.001 0.000 1.219 24 W CA 1.319 58.663 57.345 -0.001 0.000 1.220 24 W CB -1.091 28.369 29.460 -0.000 0.000 1.127 24 W HN 0.120 nan 8.180 nan 0.000 0.556 25 V N 2.110 121.652 119.914 -0.620 0.000 2.809 25 V HA -0.281 3.839 4.120 -0.000 0.000 0.256 25 V C 2.637 178.611 176.094 -0.200 0.000 1.080 25 V CA 1.519 63.477 62.300 -0.570 0.000 1.102 25 V CB -0.589 30.729 31.823 -0.842 0.000 0.705 25 V HN 0.095 nan 8.190 nan 0.000 0.475 26 M N -0.772 118.741 119.600 -0.144 0.000 2.200 26 M HA -0.009 4.471 4.480 -0.000 0.000 0.265 26 M C 2.116 178.413 176.300 -0.006 0.000 1.066 26 M CA 1.722 56.981 55.300 -0.069 0.000 1.127 26 M CB -0.822 31.743 32.600 -0.059 0.000 1.379 26 M HN 0.291 nan 8.290 nan 0.000 0.420 27 L N -0.281 120.965 121.223 0.039 0.000 2.023 27 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 27 L C 2.558 179.477 176.870 0.082 0.000 1.073 27 L CA 1.078 55.959 54.840 0.067 0.000 0.745 27 L CB -0.781 41.337 42.059 0.099 0.000 0.900 27 L HN 0.259 nan 8.230 nan 0.000 0.435 28 K N 0.201 120.684 120.400 0.138 0.000 2.211 28 K HA -0.184 4.136 4.320 -0.000 0.000 0.204 28 K C 1.638 178.289 176.600 0.086 0.000 1.047 28 K CA 1.824 58.202 56.287 0.151 0.000 0.935 28 K CB -0.008 32.666 32.500 0.289 0.000 0.728 28 K HN 0.436 nan 8.250 nan 0.000 0.452 29 T N -2.237 112.345 114.554 0.046 0.000 3.145 29 T HA 0.085 4.435 4.350 -0.000 0.000 0.255 29 T C -0.167 174.543 174.700 0.016 0.000 1.039 29 T CA -0.088 62.026 62.100 0.022 0.000 0.928 29 T CB 0.059 68.923 68.868 -0.006 0.000 1.029 29 T HN 0.167 nan 8.240 nan 0.000 0.554 30 D N 2.307 122.720 120.400 0.022 0.000 2.733 30 D HA -0.191 4.449 4.640 -0.000 0.000 0.232 30 D C 0.342 176.646 176.300 0.007 0.000 1.161 30 D CA 1.172 55.182 54.000 0.017 0.000 0.653 30 D CB -0.910 39.901 40.800 0.018 0.000 1.052 30 D HN 0.746 nan 8.370 nan 0.000 0.424 36 N N 2.589 121.072 118.700 -0.361 0.000 2.589 36 N HA 0.105 4.845 4.740 -0.000 0.000 0.232 36 N C 0.081 175.430 175.510 -0.268 0.000 1.015 36 N CA -0.063 52.815 53.050 -0.288 0.000 0.931 36 N CB 0.574 38.977 38.487 -0.141 0.000 1.150 36 N HN 0.611 nan 8.380 nan 0.000 0.512 37 H N 1.547 120.606 119.070 -0.018 0.000 2.561 37 H HA 0.072 4.628 4.556 0.000 0.000 0.278 37 H C 0.460 175.784 175.328 -0.007 0.000 1.014 37 H CA 0.914 56.955 56.048 -0.013 0.000 1.211 37 H CB 0.599 30.353 29.762 -0.014 0.000 1.365 37 H HN 0.389 nan 8.280 nan 0.000 0.594 38 K N 1.020 121.456 120.400 0.060 0.000 2.498 38 K HA 0.158 4.478 4.320 -0.000 0.000 0.207 38 K C -0.137 176.478 176.600 0.026 0.000 1.033 38 K CA -0.221 56.093 56.287 0.045 0.000 1.138 38 K CB 0.664 33.186 32.500 0.038 0.000 0.860 38 K HN 0.188 nan 8.250 nan 0.000 0.490 39 R N 1.777 122.286 120.500 0.016 0.000 2.449 39 R HA 0.120 4.460 4.340 -0.000 0.000 0.296 39 R C 0.088 176.410 176.300 0.037 0.000 1.047 39 R CA 0.300 56.411 56.100 0.018 0.000 1.018 39 R CB 0.523 30.823 30.300 0.000 0.000 0.962 39 R HN 0.074 nan 8.270 nan 0.000 0.428 40 R N 1.687 122.220 120.500 0.055 0.000 2.670 40 R HA 0.227 4.567 4.340 -0.000 0.000 0.289 40 R C -1.325 175.047 176.300 0.120 0.000 0.965 40 R CA -0.848 55.294 56.100 0.069 0.000 0.899 40 R CB 1.261 31.594 30.300 0.055 0.000 1.173 40 R HN 0.580 nan 8.270 nan 0.000 0.456 41 H N 3.762 122.821 119.070 -0.018 0.000 2.469 41 H HA 0.171 4.727 4.556 -0.000 0.000 0.342 41 H C 0.780 176.071 175.328 -0.061 0.000 1.115 41 H CA -0.854 55.156 56.048 -0.062 0.000 1.204 41 H CB 0.740 30.389 29.762 -0.189 0.000 1.492 41 H HN 0.713 nan 8.280 nan 0.000 0.499 42 W N 4.386 125.364 121.300 -0.537 0.000 2.342 42 W HA -0.144 4.516 4.660 0.000 0.000 0.297 42 W C 1.183 177.526 176.519 -0.294 0.000 1.213 42 W CA 1.000 58.132 57.345 -0.355 0.000 1.251 42 W CB -0.466 28.802 29.460 -0.320 0.000 1.136 42 W HN 0.568 nan 8.180 nan 0.000 0.526 43 R N 0.336 120.063 120.500 -1.287 0.000 2.057 43 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 43 R C 2.676 178.789 176.300 -0.311 0.000 1.136 43 R CA 0.740 56.327 56.100 -0.856 0.000 0.968 43 R CB -0.234 29.280 30.300 -1.309 0.000 0.863 43 R HN -0.217 nan 8.270 nan 0.000 0.433 44 R N 0.743 121.154 120.500 -0.147 0.000 2.115 44 R HA 0.062 4.402 4.340 -0.000 0.000 0.230 44 R C 0.365 176.640 176.300 -0.042 0.000 1.111 44 R CA 0.761 56.827 56.100 -0.056 0.000 0.976 44 R CB -0.577 29.715 30.300 -0.015 0.000 0.870 44 R HN 0.312 nan 8.270 nan 0.000 0.445 45 N N 0.481 119.158 118.700 -0.038 0.000 2.563 45 N HA 0.093 4.833 4.740 -0.000 0.000 0.288 45 N C -0.967 174.540 175.510 -0.006 0.000 1.246 45 N CA -0.354 52.689 53.050 -0.011 0.000 0.946 45 N CB 1.292 39.786 38.487 0.011 0.000 1.213 45 N HN -0.032 nan 8.380 nan 0.000 0.578 46 D N 0.378 120.782 120.400 0.008 0.000 2.736 46 D HA 0.138 4.778 4.640 -0.000 0.000 0.243 46 D C -0.459 175.852 176.300 0.019 0.000 1.304 46 D CA -0.268 53.741 54.000 0.015 0.000 0.934 46 D CB 1.480 42.286 40.800 0.011 0.000 1.382 46 D HN 0.526 nan 8.370 nan 0.000 0.571 47 T N 1.304 115.873 114.554 0.024 0.000 2.732 47 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 47 T C 0.365 175.076 174.700 0.018 0.000 0.993 47 T CA -0.413 61.701 62.100 0.022 0.000 0.966 47 T CB 1.129 70.013 68.868 0.026 0.000 1.047 47 T HN 0.191 nan 8.240 nan 0.000 0.527 48 D N 0.323 120.732 120.400 0.015 0.000 2.388 48 D HA 0.555 5.195 4.640 -0.000 0.000 0.254 48 D C 0.207 176.514 176.300 0.012 0.000 1.111 48 D CA 0.078 54.086 54.000 0.012 0.000 0.993 48 D CB 0.505 41.312 40.800 0.011 0.000 1.118 48 D HN 0.850 nan 8.370 nan 0.000 0.502 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.008 0.000 0.976 49 E CB 0.000 29.705 29.700 0.008 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440