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 3ccm_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 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 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 0.948 121.345 120.400 -0.005 0.000 2.413 2 K HA 0.360 4.680 4.320 0.000 0.000 0.257 2 K C -0.323 176.274 176.600 -0.005 0.000 0.946 2 K CA -0.697 55.587 56.287 -0.006 0.000 0.823 2 K CB 2.230 34.727 32.500 -0.004 0.000 1.109 2 K HN 0.822 nan 8.250 nan 0.000 0.427 3 K N 0.102 120.498 120.400 -0.006 0.000 2.159 3 K HA 0.407 4.727 4.320 0.000 0.000 0.266 3 K C 0.229 176.826 176.600 -0.004 0.000 0.975 3 K CA -0.552 55.732 56.287 -0.005 0.000 0.865 3 K CB 1.269 33.765 32.500 -0.007 0.000 1.087 3 K HN 0.508 nan 8.250 nan 0.000 0.446 4 S N 1.527 117.226 115.700 -0.003 0.000 2.655 4 S HA 0.093 4.563 4.470 0.000 0.000 0.265 4 S C 1.032 175.631 174.600 -0.002 0.000 1.240 4 S CA -0.615 57.584 58.200 -0.002 0.000 0.986 4 S CB 1.417 64.617 63.200 -0.001 0.000 0.985 4 S HN 0.872 nan 8.310 nan 0.000 0.562 5 K N 0.251 120.650 120.400 -0.002 0.000 2.057 5 K HA -0.091 4.229 4.320 0.000 0.000 0.207 5 K C 2.240 178.840 176.600 -0.001 0.000 1.049 5 K CA 1.265 57.551 56.287 -0.002 0.000 0.931 5 K CB -0.898 31.602 32.500 -0.001 0.000 0.714 5 K HN 0.730 nan 8.250 nan 0.000 0.440 6 A N 0.475 123.296 122.820 0.000 0.000 1.877 6 A HA -0.149 4.171 4.320 0.000 0.000 0.216 6 A C 2.216 179.801 177.584 0.002 0.000 1.186 6 A CA 2.219 54.257 52.037 0.001 0.000 0.620 6 A CB -1.140 17.861 19.000 0.002 0.000 0.822 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 T N -0.551 114.004 114.554 0.001 0.000 2.720 7 T HA -0.173 4.177 4.350 0.000 0.000 0.268 7 T C 1.989 176.689 174.700 0.000 0.000 1.037 7 T CA 1.890 63.991 62.100 0.001 0.000 1.144 7 T CB -0.188 68.680 68.868 0.001 0.000 0.864 7 T HN 0.579 nan 8.240 nan 0.000 0.444 8 K N 0.732 121.131 120.400 -0.001 0.000 2.057 8 K HA -0.084 4.236 4.320 0.000 0.000 0.207 8 K C 2.244 178.843 176.600 -0.001 0.000 1.049 8 K CA 1.254 57.539 56.287 -0.003 0.000 0.931 8 K CB 0.029 32.526 32.500 -0.004 0.000 0.714 8 K HN 0.243 nan 8.250 nan 0.000 0.440 9 K N -0.106 120.294 120.400 0.001 0.000 2.057 9 K HA -0.116 4.204 4.320 0.000 0.000 0.207 9 K C 2.238 178.840 176.600 0.004 0.000 1.049 9 K CA 1.292 57.581 56.287 0.002 0.000 0.931 9 K CB -0.059 32.442 32.500 0.003 0.000 0.714 9 K HN 0.096 nan 8.250 nan 0.000 0.440 10 R N 0.759 121.261 120.500 0.004 0.000 2.075 10 R HA -0.033 4.307 4.340 0.000 0.000 0.232 10 R C 2.361 178.665 176.300 0.007 0.000 1.126 10 R CA 1.073 57.177 56.100 0.006 0.000 0.963 10 R CB -0.323 29.981 30.300 0.006 0.000 0.858 10 R HN 0.150 nan 8.270 nan 0.000 0.435 11 L N 0.024 121.250 121.223 0.005 0.000 2.046 11 L HA -0.158 4.182 4.340 0.000 0.000 0.208 11 L C 2.655 179.527 176.870 0.004 0.000 1.077 11 L CA 1.183 56.025 54.840 0.004 0.000 0.747 11 L CB -0.571 41.487 42.059 -0.000 0.000 0.896 11 L HN 0.268 nan 8.230 nan 0.000 0.432 12 A N 0.146 122.968 122.820 0.002 0.000 1.877 12 A HA -0.268 4.052 4.320 0.000 0.000 0.216 12 A C 2.400 179.988 177.584 0.006 0.000 1.186 12 A CA 2.046 54.084 52.037 0.002 0.000 0.620 12 A CB -0.460 18.541 19.000 0.001 0.000 0.822 12 A HN 0.337 nan 8.150 nan 0.000 0.443 13 K N -0.301 120.103 120.400 0.008 0.000 2.026 13 K HA -0.079 4.241 4.320 0.000 0.000 0.208 13 K C 1.928 178.535 176.600 0.012 0.000 1.048 13 K CA 1.423 57.716 56.287 0.010 0.000 0.929 13 K CB -0.346 32.160 32.500 0.010 0.000 0.713 13 K HN 0.456 nan 8.250 nan 0.000 0.439 14 L N 0.978 122.209 121.223 0.013 0.000 2.081 14 L HA -0.239 4.101 4.340 0.000 0.000 0.212 14 L C 2.266 179.148 176.870 0.020 0.000 1.080 14 L CA 1.799 56.649 54.840 0.017 0.000 0.754 14 L CB -0.487 41.583 42.059 0.019 0.000 0.893 14 L HN 0.407 nan 8.230 nan 0.000 0.433 15 D N -0.265 120.145 120.400 0.017 0.000 2.117 15 D HA -0.230 4.410 4.640 0.000 0.000 0.198 15 D C 1.995 178.306 176.300 0.018 0.000 0.982 15 D CA 1.197 55.208 54.000 0.018 0.000 0.828 15 D CB -0.071 40.735 40.800 0.010 0.000 0.967 15 D HN 0.192 nan 8.370 nan 0.000 0.464 16 N N -0.250 118.459 118.700 0.014 0.000 2.188 16 N HA -0.178 4.562 4.740 0.000 0.000 0.184 16 N C 1.682 177.200 175.510 0.013 0.000 1.018 16 N CA 0.833 53.892 53.050 0.014 0.000 0.858 16 N CB 0.004 38.499 38.487 0.013 0.000 0.989 16 N HN 0.362 nan 8.380 nan 0.000 0.426 17 Q N 0.305 120.113 119.800 0.013 0.000 2.167 17 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 17 Q C 0.789 176.794 176.000 0.009 0.000 0.970 17 Q CA 0.607 56.416 55.803 0.010 0.000 0.855 17 Q CB -0.244 28.502 28.738 0.012 0.000 0.911 17 Q HN 0.392 nan 8.270 nan 0.000 0.438 18 N N 1.489 120.199 118.700 0.017 0.000 2.926 18 N HA -0.018 4.722 4.740 0.000 0.000 0.284 18 N C -0.990 174.531 175.510 0.020 0.000 1.303 18 N CA -0.379 52.685 53.050 0.024 0.000 1.062 18 N CB 0.220 38.731 38.487 0.040 0.000 1.389 18 N HN 0.125 nan 8.380 nan 0.000 0.538 19 S N -0.565 115.137 115.700 0.004 0.000 2.638 19 S HA 0.427 4.897 4.470 0.000 0.000 0.302 19 S C -0.217 174.368 174.600 -0.025 0.000 1.096 19 S CA -1.031 57.167 58.200 -0.003 0.000 0.953 19 S CB 2.452 65.652 63.200 -0.001 0.000 1.107 19 S HN 0.321 nan 8.310 nan 0.000 0.503 20 R N 0.317 120.798 120.500 -0.031 0.000 2.582 20 R HA 0.484 4.824 4.340 0.000 0.000 0.271 20 R C -0.795 175.452 176.300 -0.089 0.000 1.078 20 R CA -0.545 55.520 56.100 -0.057 0.000 1.127 20 R CB 0.417 30.689 30.300 -0.046 0.000 1.038 20 R HN 0.613 nan 8.270 nan 0.000 0.500 21 V N 6.247 126.085 119.914 -0.126 0.000 2.485 21 V HA 0.102 4.222 4.120 0.000 0.000 0.287 21 V C -1.631 174.337 176.094 -0.209 0.000 1.022 21 V CA -1.064 61.127 62.300 -0.181 0.000 1.067 21 V CB 0.520 32.224 31.823 -0.199 0.000 0.967 21 V HN 0.860 nan 8.190 nan 0.000 0.479 22 P HA 0.014 nan 4.420 nan 0.000 0.265 22 P C 0.663 177.755 177.300 -0.348 0.000 1.187 22 P CA 0.192 63.099 63.100 -0.320 0.000 0.766 22 P CB 0.833 32.233 31.700 -0.500 0.000 0.820 23 A N 4.809 127.542 122.820 -0.145 0.000 1.908 23 A HA -0.171 4.149 4.320 0.000 0.000 0.218 23 A C 2.024 179.595 177.584 -0.021 0.000 1.181 23 A CA 1.615 53.617 52.037 -0.058 0.000 0.627 23 A CB -1.607 17.411 19.000 0.029 0.000 0.818 23 A HN 0.853 nan 8.150 nan 0.000 0.445 24 W N -0.200 121.098 121.300 -0.003 0.000 2.421 24 W HA -0.054 4.606 4.660 -0.000 0.000 0.270 24 W C 1.160 177.678 176.519 -0.002 0.000 1.233 24 W CA 1.252 58.596 57.345 -0.002 0.000 1.226 24 W CB -1.076 28.383 29.460 -0.001 0.000 1.121 24 W HN 0.125 nan 8.180 nan 0.000 0.579 25 V N 2.229 121.835 119.914 -0.514 0.000 2.667 25 V HA -0.294 3.826 4.120 0.000 0.000 0.252 25 V C 2.748 178.740 176.094 -0.169 0.000 1.065 25 V CA 1.708 63.727 62.300 -0.468 0.000 1.083 25 V CB -0.618 30.776 31.823 -0.714 0.000 0.692 25 V HN 0.068 nan 8.190 nan 0.000 0.468 26 M N -0.477 119.043 119.600 -0.133 0.000 2.099 26 M HA -0.102 4.378 4.480 0.000 0.000 0.262 26 M C 2.227 178.522 176.300 -0.008 0.000 1.067 26 M CA 1.912 57.173 55.300 -0.064 0.000 1.124 26 M CB -0.958 31.609 32.600 -0.054 0.000 1.353 26 M HN 0.294 nan 8.290 nan 0.000 0.410 27 L N -0.247 120.995 121.223 0.033 0.000 2.027 27 L HA -0.183 4.157 4.340 0.000 0.000 0.206 27 L C 2.666 179.579 176.870 0.070 0.000 1.074 27 L CA 1.201 56.077 54.840 0.059 0.000 0.745 27 L CB -0.824 41.290 42.059 0.091 0.000 0.898 27 L HN 0.314 nan 8.230 nan 0.000 0.433 28 K N 0.337 120.803 120.400 0.109 0.000 2.063 28 K HA -0.183 4.137 4.320 0.000 0.000 0.208 28 K C 1.882 178.522 176.600 0.066 0.000 1.048 28 K CA 1.985 58.342 56.287 0.118 0.000 0.928 28 K CB -0.060 32.567 32.500 0.211 0.000 0.713 28 K HN 0.415 nan 8.250 nan 0.000 0.442 29 T N -1.406 113.168 114.554 0.035 0.000 3.129 29 T HA 0.026 4.376 4.350 0.000 0.000 0.251 29 T C -0.190 174.518 174.700 0.013 0.000 1.117 29 T CA 0.189 62.299 62.100 0.017 0.000 1.034 29 T CB -0.134 68.730 68.868 -0.007 0.000 0.968 29 T HN 0.192 nan 8.240 nan 0.000 0.526 30 D N 2.319 122.731 120.400 0.019 0.000 2.697 30 D HA -0.167 4.473 4.640 0.000 0.000 0.235 30 D C 0.329 176.632 176.300 0.006 0.000 1.167 30 D CA 0.992 55.001 54.000 0.015 0.000 0.656 30 D CB -1.055 39.755 40.800 0.017 0.000 1.025 30 D HN 0.732 nan 8.370 nan 0.000 0.419 36 N N 2.473 120.995 118.700 -0.295 0.000 2.415 36 N HA 0.032 4.772 4.740 0.000 0.000 0.250 36 N C 0.186 175.566 175.510 -0.218 0.000 1.127 36 N CA 0.271 53.166 53.050 -0.258 0.000 0.945 36 N CB 0.465 38.876 38.487 -0.126 0.000 1.196 36 N HN 0.576 nan 8.380 nan 0.000 0.499 37 H N 1.854 120.912 119.070 -0.020 0.000 2.567 37 H HA 0.037 4.593 4.556 0.000 0.000 0.276 37 H C 0.560 175.883 175.328 -0.009 0.000 1.016 37 H CA 0.901 56.940 56.048 -0.015 0.000 1.186 37 H CB 0.567 30.320 29.762 -0.015 0.000 1.351 37 H HN 0.466 nan 8.280 nan 0.000 0.605 38 K N 0.627 121.063 120.400 0.060 0.000 2.414 38 K HA 0.150 4.470 4.320 0.000 0.000 0.204 38 K C -0.037 176.579 176.600 0.026 0.000 1.026 38 K CA -0.245 56.068 56.287 0.044 0.000 1.108 38 K CB 0.827 33.348 32.500 0.036 0.000 0.855 38 K HN 0.155 nan 8.250 nan 0.000 0.517 39 R N 2.083 122.592 120.500 0.015 0.000 2.502 39 R HA 0.038 4.378 4.340 0.000 0.000 0.292 39 R C 0.156 176.478 176.300 0.036 0.000 0.998 39 R CA 0.535 56.646 56.100 0.019 0.000 1.056 39 R CB 0.352 30.656 30.300 0.007 0.000 0.939 39 R HN 0.091 nan 8.270 nan 0.000 0.411 40 R N 1.862 122.393 120.500 0.051 0.000 2.740 40 R HA 0.239 4.579 4.340 0.000 0.000 0.282 40 R C -1.328 175.034 176.300 0.104 0.000 0.969 40 R CA -0.826 55.312 56.100 0.062 0.000 0.918 40 R CB 1.359 31.688 30.300 0.048 0.000 1.175 40 R HN 0.604 nan 8.270 nan 0.000 0.464 41 H N 3.493 122.547 119.070 -0.026 0.000 2.495 41 H HA 0.180 4.736 4.556 -0.000 0.000 0.348 41 H C 0.818 176.099 175.328 -0.079 0.000 1.113 41 H CA -0.753 55.246 56.048 -0.081 0.000 1.195 41 H CB 0.766 30.402 29.762 -0.210 0.000 1.521 41 H HN 0.716 nan 8.280 nan 0.000 0.509 42 W N 4.395 125.363 121.300 -0.554 0.000 2.342 42 W HA -0.157 4.503 4.660 0.000 0.000 0.297 42 W C 1.142 177.533 176.519 -0.213 0.000 1.213 42 W CA 1.049 58.194 57.345 -0.333 0.000 1.251 42 W CB -0.434 28.833 29.460 -0.323 0.000 1.136 42 W HN 0.557 nan 8.180 nan 0.000 0.526 43 R N 0.274 120.162 120.500 -1.020 0.000 2.057 43 R HA -0.012 4.328 4.340 0.000 0.000 0.224 43 R C 2.715 178.890 176.300 -0.209 0.000 1.136 43 R CA 0.523 56.241 56.100 -0.636 0.000 0.968 43 R CB -0.306 29.314 30.300 -1.133 0.000 0.863 43 R HN -0.214 nan 8.270 nan 0.000 0.433 44 R N 0.794 121.253 120.500 -0.068 0.000 2.120 44 R HA 0.035 4.375 4.340 0.000 0.000 0.234 44 R C 0.308 176.592 176.300 -0.027 0.000 1.123 44 R CA 0.943 57.017 56.100 -0.043 0.000 0.975 44 R CB -0.475 29.797 30.300 -0.047 0.000 0.866 44 R HN 0.327 nan 8.270 nan 0.000 0.446 45 N N 0.098 118.789 118.700 -0.014 0.000 2.741 45 N HA 0.123 4.863 4.740 0.000 0.000 0.310 45 N C -1.164 174.352 175.510 0.009 0.000 1.295 45 N CA -0.458 52.593 53.050 0.002 0.000 0.893 45 N CB 1.209 39.706 38.487 0.018 0.000 1.247 45 N HN -0.134 nan 8.380 nan 0.000 0.596 46 D N -0.317 120.093 120.400 0.017 0.000 2.936 46 D HA 0.244 4.884 4.640 0.000 0.000 0.238 46 D C -0.416 175.898 176.300 0.024 0.000 1.248 46 D CA -0.426 53.588 54.000 0.023 0.000 0.903 46 D CB 1.253 42.064 40.800 0.018 0.000 1.544 46 D HN 0.481 nan 8.370 nan 0.000 0.543 47 T N 0.784 115.355 114.554 0.028 0.000 2.771 47 T HA 0.444 4.794 4.350 0.000 0.000 0.290 47 T C 0.230 174.941 174.700 0.019 0.000 1.005 47 T CA -0.587 61.528 62.100 0.024 0.000 0.944 47 T CB 0.654 69.538 68.868 0.027 0.000 1.147 47 T HN 0.169 nan 8.240 nan 0.000 0.534 48 D N 0.471 120.881 120.400 0.016 0.000 2.348 48 D HA 0.560 5.200 4.640 0.000 0.000 0.249 48 D C 0.152 176.460 176.300 0.012 0.000 1.110 48 D CA 0.145 54.153 54.000 0.013 0.000 0.967 48 D CB 0.471 41.278 40.800 0.011 0.000 1.139 48 D HN 0.843 nan 8.370 nan 0.000 0.466 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 0.009 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