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 2nr5_1_F DATA FIRST_RESID 3 DATA SEQUENCE TKKERIAIQR SXAEEALGKL KAIRQLCGAE DXXXXXDXQE VEIWTNRIKE DATA SEQUENCE LEDWLWGESP IA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 K N 1.461 121.865 120.400 0.006 0.000 2.063 4 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 4 K C 2.147 178.752 176.600 0.008 0.000 1.048 4 K CA 1.767 58.058 56.287 0.008 0.000 0.928 4 K CB -0.053 32.450 32.500 0.006 0.000 0.713 4 K HN 0.275 nan 8.250 nan 0.000 0.442 5 K N 0.668 121.071 120.400 0.006 0.000 2.057 5 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 5 K C 2.091 178.695 176.600 0.008 0.000 1.049 5 K CA 1.873 58.164 56.287 0.005 0.000 0.931 5 K CB -0.046 32.455 32.500 0.002 0.000 0.714 5 K HN 0.275 nan 8.250 nan 0.000 0.440 6 E N 0.524 120.728 120.200 0.007 0.000 2.051 6 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 6 E C 2.217 178.825 176.600 0.014 0.000 0.991 6 E CA 0.923 57.329 56.400 0.009 0.000 0.799 6 E CB -0.054 29.650 29.700 0.007 0.000 0.748 6 E HN 0.111 nan 8.360 nan 0.000 0.449 7 R N 0.893 121.401 120.500 0.014 0.000 2.091 7 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 7 R C 2.299 178.613 176.300 0.024 0.000 1.136 7 R CA 1.530 57.641 56.100 0.018 0.000 0.959 7 R CB -0.569 29.741 30.300 0.016 0.000 0.856 7 R HN 0.363 nan 8.270 nan 0.000 0.437 8 I N 0.736 121.319 120.570 0.023 0.000 2.226 8 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 8 I C 2.570 178.712 176.117 0.043 0.000 1.100 8 I CA 1.232 62.550 61.300 0.030 0.000 1.374 8 I CB -0.391 37.623 38.000 0.023 0.000 1.057 8 I HN 0.212 nan 8.210 nan 0.000 0.413 9 A N 1.020 123.859 122.820 0.032 0.000 1.908 9 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 9 A C 2.275 179.885 177.584 0.043 0.000 1.181 9 A CA 1.544 53.600 52.037 0.032 0.000 0.627 9 A CB -0.793 18.216 19.000 0.015 0.000 0.818 9 A HN 0.387 nan 8.150 nan 0.000 0.445 10 I N -0.643 119.950 120.570 0.037 0.000 2.226 10 I HA -0.312 3.857 4.170 -0.000 0.000 0.245 10 I C 2.797 178.947 176.117 0.055 0.000 1.100 10 I CA 1.500 62.824 61.300 0.040 0.000 1.374 10 I CB -0.452 37.566 38.000 0.030 0.000 1.057 10 I HN 0.444 nan 8.210 nan 0.000 0.413 11 Q N 0.407 120.241 119.800 0.057 0.000 2.096 11 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 11 Q C 2.376 178.441 176.000 0.109 0.000 0.982 11 Q CA 1.533 57.377 55.803 0.068 0.000 0.850 11 Q CB -0.158 28.612 28.738 0.053 0.000 0.901 11 Q HN 0.480 nan 8.270 nan 0.000 0.422 12 R N 0.793 121.383 120.500 0.149 0.000 2.092 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 12 R C 1.751 178.206 176.300 0.258 0.000 1.119 12 R CA 0.831 57.104 56.100 0.289 0.000 0.970 12 R CB -0.321 30.138 30.300 0.265 0.000 0.864 12 R HN 0.202 nan 8.270 nan 0.000 0.440 16 E N 1.295 121.649 120.200 0.257 0.000 2.077 16 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 16 E C 1.540 178.223 176.600 0.138 0.000 0.989 16 E CA 1.601 58.149 56.400 0.247 0.000 0.800 16 E CB -0.179 29.643 29.700 0.204 0.000 0.746 16 E HN 0.808 nan 8.360 nan 0.000 0.452 17 E N 0.770 121.031 120.200 0.101 0.000 2.072 17 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 17 E C 2.108 178.742 176.600 0.055 0.000 0.985 17 E CA 0.876 57.316 56.400 0.066 0.000 0.801 17 E CB -0.117 29.614 29.700 0.051 0.000 0.750 17 E HN 0.178 nan 8.360 nan 0.000 0.452 18 A N 1.575 124.429 122.820 0.058 0.000 1.877 18 A HA -0.170 4.149 4.320 -0.000 0.000 0.216 18 A C 2.241 179.854 177.584 0.048 0.000 1.186 18 A CA 1.114 53.178 52.037 0.045 0.000 0.620 18 A CB -0.705 18.319 19.000 0.039 0.000 0.822 18 A HN 0.125 nan 8.150 nan 0.000 0.443 19 L N -0.735 120.525 121.223 0.062 0.000 2.046 19 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 19 L C 2.837 179.745 176.870 0.063 0.000 1.077 19 L CA 1.073 55.956 54.840 0.072 0.000 0.747 19 L CB -0.791 41.334 42.059 0.110 0.000 0.896 19 L HN 0.506 nan 8.230 nan 0.000 0.432 20 G N -0.077 108.760 108.800 0.061 0.000 2.442 20 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.219 20 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.219 20 G C 1.656 176.562 174.900 0.010 0.000 1.141 20 G CA 0.951 46.074 45.100 0.038 0.000 0.763 20 G HN 0.190 nan 8.290 nan 0.000 0.554 21 K N 0.330 120.735 120.400 0.009 0.000 2.103 21 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 21 K C 2.420 178.995 176.600 -0.041 0.000 1.052 21 K CA 0.724 57.003 56.287 -0.015 0.000 0.945 21 K CB -0.479 32.020 32.500 -0.002 0.000 0.722 21 K HN 0.351 nan 8.250 nan 0.000 0.443 22 L N 0.282 121.498 121.223 -0.011 0.000 2.056 22 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 22 L C 2.263 179.086 176.870 -0.078 0.000 1.078 22 L CA 1.415 56.244 54.840 -0.018 0.000 0.749 22 L CB -0.330 41.779 42.059 0.084 0.000 0.901 22 L HN 0.130 nan 8.230 nan 0.000 0.433 23 K N 0.133 120.517 120.400 -0.025 0.000 2.057 23 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 23 K C 2.243 178.786 176.600 -0.095 0.000 1.049 23 K CA 1.339 57.604 56.287 -0.037 0.000 0.931 23 K CB -0.308 32.198 32.500 0.010 0.000 0.714 23 K HN 0.279 nan 8.250 nan 0.000 0.440 24 A N 1.462 124.228 122.820 -0.089 0.000 1.917 24 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 24 A C 2.114 179.588 177.584 -0.184 0.000 1.182 24 A CA 1.481 53.454 52.037 -0.106 0.000 0.633 24 A CB -0.667 18.288 19.000 -0.075 0.000 0.819 24 A HN 0.205 nan 8.150 nan 0.000 0.448 25 I N -1.096 119.308 120.570 -0.275 0.000 2.179 25 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 25 I C 2.711 178.470 176.117 -0.597 0.000 1.088 25 I CA 1.741 62.771 61.300 -0.451 0.000 1.357 25 I CB -0.354 37.249 38.000 -0.660 0.000 1.051 25 I HN 0.414 nan 8.210 nan 0.000 0.409 26 R N 0.856 120.988 120.500 -0.614 0.000 2.105 26 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 26 R C 2.200 178.355 176.300 -0.242 0.000 1.135 26 R CA 1.430 57.236 56.100 -0.491 0.000 0.967 26 R CB -0.111 30.072 30.300 -0.195 0.000 0.861 26 R HN 0.368 nan 8.270 nan 0.000 0.442 27 Q N 0.374 120.068 119.800 -0.176 0.000 2.364 27 Q HA -0.110 4.230 4.340 -0.000 0.000 0.209 27 Q C 1.887 177.828 176.000 -0.097 0.000 0.977 27 Q CA 0.936 56.677 55.803 -0.103 0.000 0.885 27 Q CB 0.059 28.752 28.738 -0.076 0.000 0.941 27 Q HN 0.489 nan 8.270 nan 0.000 0.464 28 L N -0.492 120.649 121.223 -0.137 0.000 2.591 28 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 28 L C 0.666 177.492 176.870 -0.073 0.000 1.133 28 L CA -0.421 54.359 54.840 -0.100 0.000 0.880 28 L CB 0.085 42.076 42.059 -0.113 0.000 1.033 28 L HN 0.029 nan 8.230 nan 0.000 0.450 29 C N 1.433 120.686 119.300 -0.078 0.000 2.648 29 C HA 0.320 4.780 4.460 -0.000 0.000 0.419 29 C C 1.797 176.790 174.990 0.004 0.000 1.352 29 C CA 0.481 59.490 59.018 -0.014 0.000 1.816 29 C CB -0.428 27.329 27.740 0.028 0.000 2.598 29 C HN 0.833 nan 8.230 nan 0.000 0.598 30 G N 2.649 111.460 108.800 0.017 0.000 2.166 30 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.260 30 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.260 30 G C 0.976 175.879 174.900 0.005 0.000 0.986 30 G CA 0.584 45.693 45.100 0.016 0.000 0.683 30 G HN 1.214 nan 8.290 nan 0.000 0.527 31 A N 0.653 123.470 122.820 -0.004 0.000 1.933 31 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 31 A C 2.150 179.732 177.584 -0.004 0.000 1.175 31 A CA 2.100 54.132 52.037 -0.008 0.000 0.628 31 A CB -0.260 18.729 19.000 -0.018 0.000 0.814 31 A HN 0.958 nan 8.150 nan 0.000 0.444 32 E N 0.800 121.000 120.200 -0.001 0.000 2.516 32 E HA -0.077 4.273 4.350 -0.000 0.000 0.199 32 E C -0.621 175.981 176.600 0.004 0.000 1.069 32 E CA 0.370 56.771 56.400 0.001 0.000 0.876 32 E CB -0.435 29.267 29.700 0.003 0.000 0.843 32 E HN 0.518 nan 8.360 nan 0.000 0.530 42 E N 0.862 121.099 120.200 0.061 0.000 2.058 42 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 42 E C 1.696 178.415 176.600 0.199 0.000 0.997 42 E CA 2.071 58.535 56.400 0.106 0.000 0.801 42 E CB 0.118 29.898 29.700 0.133 0.000 0.746 42 E HN 0.305 nan 8.360 nan 0.000 0.450 43 V N 1.216 121.235 119.914 0.176 0.000 2.343 43 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 43 V C 2.094 178.294 176.094 0.177 0.000 1.051 43 V CA 2.258 64.679 62.300 0.202 0.000 1.036 43 V CB -0.605 31.286 31.823 0.113 0.000 0.654 43 V HN 0.291 nan 8.190 nan 0.000 0.451 44 E N -0.010 120.250 120.200 0.101 0.000 2.106 44 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 44 E C 2.160 178.787 176.600 0.045 0.000 0.984 44 E CA 1.269 57.710 56.400 0.068 0.000 0.806 44 E CB -0.233 29.490 29.700 0.038 0.000 0.750 44 E HN 0.563 nan 8.360 nan 0.000 0.458 45 I N -0.029 120.544 120.570 0.005 0.000 2.118 45 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 45 I C 2.036 178.080 176.117 -0.123 0.000 1.070 45 I CA 1.504 62.741 61.300 -0.104 0.000 1.327 45 I CB -0.340 37.538 38.000 -0.203 0.000 1.034 45 I HN 0.238 nan 8.210 nan 0.000 0.405 46 W N 0.825 122.125 121.300 0.000 0.000 2.333 46 W HA -0.216 4.444 4.660 -0.000 0.000 0.316 46 W C 2.862 179.384 176.519 0.006 0.000 1.215 46 W CA 1.672 59.017 57.345 0.001 0.000 1.278 46 W CB -1.063 28.399 29.460 0.003 0.000 1.154 46 W HN 0.003 nan 8.180 nan 0.000 0.486 47 T N 0.151 114.848 114.554 0.239 0.000 2.653 47 T HA -0.355 3.995 4.350 -0.000 0.000 0.268 47 T C 1.384 176.143 174.700 0.098 0.000 1.035 47 T CA 1.997 64.184 62.100 0.145 0.000 1.154 47 T CB -0.754 68.176 68.868 0.103 0.000 0.862 47 T HN 0.175 nan 8.240 nan 0.000 0.441 48 N N 0.486 119.221 118.700 0.058 0.000 2.106 48 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 48 N C 1.929 177.448 175.510 0.014 0.000 1.029 48 N CA 1.154 54.218 53.050 0.024 0.000 0.848 48 N CB -0.136 38.346 38.487 -0.009 0.000 1.007 48 N HN 0.107 nan 8.380 nan 0.000 0.423 49 R N 0.288 120.782 120.500 -0.010 0.000 2.090 49 R HA 0.176 4.516 4.340 -0.000 0.000 0.228 49 R C 1.978 178.302 176.300 0.039 0.000 1.110 49 R CA 1.005 57.088 56.100 -0.029 0.000 0.973 49 R CB -0.490 29.734 30.300 -0.127 0.000 0.869 49 R HN 0.368 nan 8.270 nan 0.000 0.440 50 I N 0.430 121.066 120.570 0.110 0.000 2.226 50 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 50 I C 2.401 178.568 176.117 0.085 0.000 1.100 50 I CA 1.427 62.800 61.300 0.120 0.000 1.374 50 I CB -0.331 37.764 38.000 0.159 0.000 1.057 50 I HN 0.211 nan 8.210 nan 0.000 0.413 51 K N 1.206 121.654 120.400 0.080 0.000 2.063 51 K HA -0.275 4.045 4.320 -0.000 0.000 0.208 51 K C 2.125 178.763 176.600 0.065 0.000 1.048 51 K CA 1.827 58.159 56.287 0.074 0.000 0.928 51 K CB -0.133 32.407 32.500 0.068 0.000 0.713 51 K HN 0.299 nan 8.250 nan 0.000 0.442 52 E N 0.506 120.734 120.200 0.047 0.000 2.049 52 E HA -0.245 4.105 4.350 -0.000 0.000 0.198 52 E C 2.115 178.755 176.600 0.066 0.000 1.007 52 E CA 1.449 57.874 56.400 0.042 0.000 0.809 52 E CB -0.137 29.565 29.700 0.002 0.000 0.749 52 E HN 0.296 nan 8.360 nan 0.000 0.450 53 L N 1.452 122.702 121.223 0.044 0.000 2.046 53 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 53 L C 2.288 179.189 176.870 0.052 0.000 1.077 53 L CA 2.164 57.042 54.840 0.062 0.000 0.747 53 L CB -0.463 41.609 42.059 0.021 0.000 0.896 53 L HN 0.202 nan 8.230 nan 0.000 0.432 54 E N -0.836 119.364 120.200 -0.000 0.000 2.072 54 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 54 E C 1.709 178.244 176.600 -0.108 0.000 0.985 54 E CA 1.373 57.708 56.400 -0.108 0.000 0.801 54 E CB -0.015 29.720 29.700 0.059 0.000 0.750 54 E HN 0.531 nan 8.360 nan 0.000 0.452 55 D N -0.164 120.264 120.400 0.048 0.000 2.149 55 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 55 D C 1.346 177.685 176.300 0.066 0.000 0.990 55 D CA 0.928 54.979 54.000 0.085 0.000 0.839 55 D CB -0.494 40.365 40.800 0.098 0.000 0.948 55 D HN 0.386 nan 8.370 nan 0.000 0.460 56 W N 1.407 122.652 121.300 -0.091 0.000 2.355 56 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 56 W C 2.048 178.475 176.519 -0.153 0.000 1.206 56 W CA 1.062 58.350 57.345 -0.095 0.000 1.284 56 W CB -0.556 28.848 29.460 -0.094 0.000 1.145 56 W HN -0.090 nan 8.180 nan 0.000 0.502 57 L N -0.803 120.222 121.223 -0.330 0.000 1.989 57 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 57 L C 2.168 178.683 176.870 -0.592 0.000 1.071 57 L CA 2.119 56.512 54.840 -0.746 0.000 0.749 57 L CB -0.983 40.431 42.059 -1.075 0.000 0.890 57 L HN 0.107 nan 8.230 nan 0.000 0.431 58 W N -1.949 119.277 121.300 -0.123 0.000 3.077 58 W HA 0.152 4.812 4.660 -0.000 0.000 0.266 58 W C 2.027 178.478 176.519 -0.114 0.000 1.300 58 W CA 0.102 57.386 57.345 -0.102 0.000 1.586 58 W CB -0.035 29.398 29.460 -0.044 0.000 1.103 58 W HN 0.071 nan 8.180 nan 0.000 0.652 59 G N 0.438 109.249 108.800 0.019 0.000 2.768 59 G HA2 0.008 3.967 3.960 -0.000 0.000 0.201 59 G HA3 0.008 3.967 3.960 -0.000 0.000 0.201 59 G C 1.121 175.959 174.900 -0.103 0.000 1.089 59 G CA 0.349 45.442 45.100 -0.013 0.000 0.787 59 G HN 0.271 nan 8.290 nan 0.000 0.547 60 E N 0.264 120.302 120.200 -0.270 0.000 2.536 60 E HA 0.135 4.485 4.350 -0.000 0.000 0.220 60 E C 1.040 177.349 176.600 -0.485 0.000 0.876 60 E CA 0.119 56.354 56.400 -0.274 0.000 1.190 60 E CB 0.752 30.386 29.700 -0.109 0.000 1.191 60 E HN 0.320 nan 8.360 nan 0.000 0.557 61 S N 1.621 116.752 115.700 -0.949 0.000 2.608 61 S HA 0.124 4.594 4.470 -0.000 0.000 0.261 61 S C -1.771 172.550 174.600 -0.466 0.000 1.314 61 S CA -0.968 56.543 58.200 -1.149 0.000 0.992 61 S CB 0.735 62.813 63.200 -1.870 0.000 0.935 61 S HN -0.260 nan 8.310 nan 0.000 0.564 62 P HA -0.000 nan 4.420 nan 0.000 0.223 62 P C 0.951 178.188 177.300 -0.104 0.000 1.144 62 P CA 0.903 63.928 63.100 -0.125 0.000 0.783 62 P CB -0.294 31.381 31.700 -0.042 0.000 0.771 63 I N -6.294 114.188 120.570 -0.147 0.000 3.976 63 I HA 0.450 4.620 4.170 -0.000 0.000 0.337 63 I C 0.779 176.903 176.117 0.011 0.000 1.359 63 I CA -0.685 60.589 61.300 -0.043 0.000 1.098 63 I CB -0.168 37.833 38.000 0.002 0.000 1.027 63 I HN -0.267 nan 8.210 nan 0.000 0.394 64 A N 0.000 122.782 122.820 -0.063 0.000 0.000 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 64 A CA 0.000 52.044 52.037 0.011 0.000 0.000 64 A CB 0.000 18.949 19.000 -0.085 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000