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 2r3c_1_B DATA FIRST_RESID 4 DATA SEQUENCE QIEDKIEEIE SKQKKIENEI ARIKKLLQLT VWGIKQLQAR IL 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 4 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5 I N 1.989 122.559 120.570 -0.000 0.000 2.233 5 I HA -0.150 4.019 4.170 -0.002 0.000 0.243 5 I C 1.768 177.884 176.117 -0.000 0.000 1.093 5 I CA 1.789 63.089 61.300 -0.000 0.000 1.380 5 I CB 0.018 38.018 38.000 -0.000 0.000 1.067 5 I HN 0.341 nan 8.210 nan 0.000 0.413 6 E N 0.574 120.774 120.200 -0.000 0.000 2.049 6 E HA -0.278 4.071 4.350 -0.002 0.000 0.198 6 E C 1.565 178.165 176.600 -0.000 0.000 1.007 6 E CA 1.603 58.002 56.400 -0.000 0.000 0.809 6 E CB -0.296 29.403 29.700 -0.000 0.000 0.749 6 E HN 0.416 nan 8.360 nan 0.000 0.450 7 D N 0.257 120.657 120.400 -0.000 0.000 2.309 7 D HA -0.114 4.524 4.640 -0.002 0.000 0.212 7 D C 1.659 177.959 176.300 -0.000 0.000 0.968 7 D CA 0.853 54.853 54.000 -0.000 0.000 0.882 7 D CB -0.016 40.784 40.800 -0.000 0.000 0.918 7 D HN 0.118 nan 8.370 nan 0.000 0.503 8 K N 0.138 120.538 120.400 -0.000 0.000 2.211 8 K HA 0.082 4.400 4.320 -0.002 0.000 0.201 8 K C 2.072 178.672 176.600 -0.000 0.000 1.052 8 K CA 0.083 56.370 56.287 -0.000 0.000 0.973 8 K CB 0.199 32.699 32.500 -0.000 0.000 0.766 8 K HN 0.033 nan 8.250 nan 0.000 0.466 9 I N 1.415 121.984 120.570 -0.000 0.000 2.394 9 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 9 I C 1.685 177.802 176.117 -0.000 0.000 1.136 9 I CA 1.301 62.601 61.300 -0.000 0.000 1.425 9 I CB -0.013 37.987 38.000 -0.000 0.000 1.079 9 I HN 0.246 nan 8.210 nan 0.000 0.425 10 E N 0.159 120.359 120.200 -0.000 0.000 2.106 10 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 10 E C 2.073 178.673 176.600 -0.000 0.000 0.984 10 E CA 0.679 57.079 56.400 -0.000 0.000 0.806 10 E CB 0.028 29.727 29.700 -0.000 0.000 0.750 10 E HN 0.308 nan 8.360 nan 0.000 0.458 11 E N 0.732 120.932 120.200 -0.000 0.000 2.107 11 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 11 E C 2.016 178.615 176.600 -0.000 0.000 0.982 11 E CA 0.652 57.052 56.400 -0.000 0.000 0.809 11 E CB 0.043 29.743 29.700 -0.000 0.000 0.756 11 E HN 0.308 nan 8.360 nan 0.000 0.459 12 I N 0.814 121.384 120.570 -0.000 0.000 2.252 12 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 12 I C 2.384 178.501 176.117 -0.000 0.000 1.102 12 I CA 0.980 62.280 61.300 -0.000 0.000 1.385 12 I CB -0.194 37.806 38.000 0.000 0.000 1.064 12 I HN 0.054 nan 8.210 nan 0.000 0.414 13 E N 0.128 120.328 120.200 -0.000 0.000 2.150 13 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 13 E C 2.299 178.899 176.600 -0.000 0.000 0.985 13 E CA 1.362 57.762 56.400 -0.000 0.000 0.814 13 E CB -0.010 29.690 29.700 -0.000 0.000 0.752 13 E HN 0.340 nan 8.360 nan 0.000 0.466 14 S N 0.802 116.502 115.700 -0.000 0.000 2.355 14 S HA -0.172 4.297 4.470 -0.002 0.000 0.222 14 S C 1.948 176.547 174.600 -0.001 0.000 1.031 14 S CA 1.389 59.588 58.200 -0.001 0.000 0.993 14 S CB 0.011 63.210 63.200 -0.001 0.000 0.859 14 S HN 0.061 nan 8.310 nan 0.000 0.453 15 K N 0.409 120.809 120.400 -0.000 0.000 2.148 15 K HA -0.016 4.302 4.320 -0.002 0.000 0.204 15 K C 2.436 179.036 176.600 -0.000 0.000 1.050 15 K CA 1.127 57.414 56.287 -0.000 0.000 0.942 15 K CB -0.169 32.331 32.500 -0.000 0.000 0.724 15 K HN 0.490 nan 8.250 nan 0.000 0.446 16 Q N 0.135 119.935 119.800 -0.000 0.000 2.119 16 Q HA -0.125 4.214 4.340 -0.002 0.000 0.201 16 Q C 1.470 177.470 176.000 -0.000 0.000 0.972 16 Q CA 1.147 56.950 55.803 -0.000 0.000 0.847 16 Q CB 0.284 29.021 28.738 -0.000 0.000 0.903 16 Q HN 0.041 nan 8.270 nan 0.000 0.433 17 K N 0.708 121.108 120.400 -0.001 0.000 2.155 17 K HA -0.122 4.196 4.320 -0.002 0.000 0.203 17 K C 1.881 178.480 176.600 -0.001 0.000 1.052 17 K CA 0.979 57.265 56.287 -0.001 0.000 0.948 17 K CB -0.132 32.368 32.500 -0.001 0.000 0.728 17 K HN 0.216 nan 8.250 nan 0.000 0.448 18 K N 1.181 121.581 120.400 -0.001 0.000 2.097 18 K HA -0.054 4.265 4.320 -0.002 0.000 0.205 18 K C 2.084 178.683 176.600 -0.001 0.000 1.050 18 K CA 0.873 57.159 56.287 -0.001 0.000 0.938 18 K CB -0.065 32.435 32.500 -0.001 0.000 0.718 18 K HN -0.008 nan 8.250 nan 0.000 0.442 19 I N 1.347 121.917 120.570 -0.000 0.000 2.286 19 I HA -0.239 3.930 4.170 -0.002 0.000 0.248 19 I C 2.089 178.206 176.117 0.000 0.000 1.115 19 I CA 1.396 62.696 61.300 0.000 0.000 1.392 19 I CB -0.136 37.864 38.000 0.000 0.000 1.065 19 I HN 0.290 nan 8.210 nan 0.000 0.418 20 E N 0.531 120.731 120.200 -0.000 0.000 2.150 20 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 20 E C 1.821 178.421 176.600 -0.001 0.000 0.985 20 E CA 0.854 57.254 56.400 -0.000 0.000 0.814 20 E CB 0.010 29.709 29.700 -0.001 0.000 0.752 20 E HN 0.445 nan 8.360 nan 0.000 0.466 21 N N 0.802 119.501 118.700 -0.001 0.000 2.216 21 N HA -0.118 4.620 4.740 -0.002 0.000 0.183 21 N C 1.445 176.954 175.510 -0.002 0.000 1.017 21 N CA 0.851 53.900 53.050 -0.002 0.000 0.861 21 N CB -0.009 38.477 38.487 -0.002 0.000 0.986 21 N HN 0.267 nan 8.380 nan 0.000 0.428 22 E N 0.593 120.792 120.200 -0.001 0.000 2.072 22 E HA -0.026 4.323 4.350 -0.002 0.000 0.191 22 E C 1.938 178.538 176.600 0.000 0.000 0.985 22 E CA 0.553 56.953 56.400 -0.000 0.000 0.801 22 E CB -0.026 29.674 29.700 0.000 0.000 0.750 22 E HN 0.312 nan 8.360 nan 0.000 0.452 23 I N 1.105 121.675 120.570 0.000 0.000 2.286 23 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 23 I C 2.487 178.604 176.117 0.001 0.000 1.115 23 I CA 0.811 62.112 61.300 0.001 0.000 1.392 23 I CB -0.206 37.795 38.000 0.001 0.000 1.065 23 I HN 0.081 nan 8.210 nan 0.000 0.418 24 A N 0.653 123.472 122.820 -0.001 0.000 1.930 24 A HA -0.175 4.143 4.320 -0.002 0.000 0.217 24 A C 2.399 179.981 177.584 -0.003 0.000 1.175 24 A CA 1.326 53.362 52.037 -0.002 0.000 0.627 24 A CB -0.454 18.544 19.000 -0.003 0.000 0.815 24 A HN 0.297 nan 8.150 nan 0.000 0.443 25 R N -0.763 119.735 120.500 -0.003 0.000 2.073 25 R HA 0.049 4.388 4.340 -0.002 0.000 0.229 25 R C 1.992 178.291 176.300 -0.001 0.000 1.120 25 R CA 1.333 57.430 56.100 -0.004 0.000 0.967 25 R CB -0.404 29.894 30.300 -0.003 0.000 0.862 25 R HN 0.552 nan 8.270 nan 0.000 0.436 26 I N 1.139 121.710 120.570 0.001 0.000 2.226 26 I HA -0.305 3.864 4.170 -0.002 0.000 0.245 26 I C 2.173 178.294 176.117 0.006 0.000 1.100 26 I CA 1.460 62.762 61.300 0.004 0.000 1.374 26 I CB -0.160 37.842 38.000 0.005 0.000 1.057 26 I HN 0.118 nan 8.210 nan 0.000 0.413 27 K N 0.616 121.019 120.400 0.005 0.000 2.147 27 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 27 K C 2.102 178.705 176.600 0.006 0.000 1.049 27 K CA 1.145 57.436 56.287 0.006 0.000 0.936 27 K CB -0.102 32.401 32.500 0.005 0.000 0.722 27 K HN 0.334 nan 8.250 nan 0.000 0.446 28 K N 0.630 121.029 120.400 -0.001 0.000 2.025 28 K HA -0.108 4.211 4.320 -0.002 0.000 0.207 28 K C 2.088 178.686 176.600 -0.004 0.000 1.049 28 K CA 0.723 57.006 56.287 -0.007 0.000 0.933 28 K CB -0.137 32.353 32.500 -0.015 0.000 0.714 28 K HN -0.010 nan 8.250 nan 0.000 0.438 29 L N 1.313 122.537 121.223 0.002 0.000 2.093 29 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 29 L C 1.971 178.855 176.870 0.023 0.000 1.085 29 L CA 1.287 56.132 54.840 0.009 0.000 0.755 29 L CB -0.454 41.609 42.059 0.008 0.000 0.904 29 L HN 0.076 nan 8.230 nan 0.000 0.435 30 L N -0.844 120.393 121.223 0.022 0.000 2.141 30 L HA -0.146 4.192 4.340 -0.002 0.000 0.209 30 L C 2.371 179.268 176.870 0.045 0.000 1.094 30 L CA 1.598 56.457 54.840 0.031 0.000 0.763 30 L CB -0.727 41.346 42.059 0.023 0.000 0.908 30 L HN 0.335 nan 8.230 nan 0.000 0.437 31 Q N -0.666 119.159 119.800 0.041 0.000 2.230 31 Q HA -0.069 4.269 4.340 -0.002 0.000 0.202 31 Q C 2.305 178.364 176.000 0.098 0.000 0.963 31 Q CA 1.327 57.166 55.803 0.060 0.000 0.866 31 Q CB -0.177 28.583 28.738 0.036 0.000 0.931 31 Q HN 0.528 nan 8.270 nan 0.000 0.452 32 L N 0.439 121.705 121.223 0.072 0.000 2.072 32 L HA -0.147 4.191 4.340 -0.002 0.000 0.205 32 L C 2.545 179.528 176.870 0.188 0.000 1.079 32 L CA 1.692 56.592 54.840 0.100 0.000 0.752 32 L CB -0.761 41.315 42.059 0.027 0.000 0.906 32 L HN 0.291 nan 8.230 nan 0.000 0.436 33 T N -3.432 111.196 114.554 0.122 0.000 2.821 33 T HA -0.108 4.240 4.350 -0.002 0.000 0.267 33 T C 1.801 176.567 174.700 0.109 0.000 1.046 33 T CA 1.062 63.227 62.100 0.108 0.000 1.139 33 T CB -0.646 68.260 68.868 0.064 0.000 0.871 33 T HN 0.070 nan 8.240 nan 0.000 0.454 34 V N -0.060 119.922 119.914 0.113 0.000 2.307 34 V HA -0.063 4.055 4.120 -0.002 0.000 0.245 34 V C 2.222 178.386 176.094 0.117 0.000 1.045 34 V CA 1.668 64.024 62.300 0.092 0.000 1.024 34 V CB -0.919 30.955 31.823 0.084 0.000 0.651 34 V HN 0.715 nan 8.190 nan 0.000 0.449 35 W N 1.398 122.698 121.300 -0.000 0.000 2.355 35 W HA -0.094 4.566 4.660 -0.000 0.000 0.309 35 W C 2.324 178.843 176.519 -0.000 0.000 1.206 35 W CA 1.933 59.278 57.345 -0.000 0.000 1.284 35 W CB -0.693 28.767 29.460 -0.000 0.000 1.145 35 W HN 0.240 nan 8.180 nan 0.000 0.502 36 G N 0.687 109.629 108.800 0.237 0.000 2.440 36 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.218 36 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.218 36 G C 1.459 176.306 174.900 -0.089 0.000 1.154 36 G CA 1.429 46.571 45.100 0.071 0.000 0.767 36 G HN 0.367 nan 8.290 nan 0.000 0.552 37 I N 0.120 120.662 120.570 -0.048 0.000 2.439 37 I HA -0.046 4.122 4.170 -0.002 0.000 0.251 37 I C 2.616 178.664 176.117 -0.115 0.000 1.139 37 I CA 1.017 62.281 61.300 -0.061 0.000 1.438 37 I CB -0.058 37.928 38.000 -0.023 0.000 1.085 37 I HN 0.126 nan 8.210 nan 0.000 0.427 38 K N 0.536 120.833 120.400 -0.170 0.000 2.025 38 K HA -0.196 4.122 4.320 -0.002 0.000 0.207 38 K C 2.229 178.662 176.600 -0.279 0.000 1.049 38 K CA 1.224 57.385 56.287 -0.210 0.000 0.933 38 K CB 0.114 32.469 32.500 -0.240 0.000 0.714 38 K HN 0.178 nan 8.250 nan 0.000 0.438 39 Q N 0.589 120.125 119.800 -0.440 0.000 2.119 39 Q HA -0.116 4.223 4.340 -0.002 0.000 0.201 39 Q C 2.238 178.097 176.000 -0.235 0.000 0.972 39 Q CA 1.122 56.670 55.803 -0.425 0.000 0.847 39 Q CB -0.214 28.126 28.738 -0.663 0.000 0.903 39 Q HN 0.391 nan 8.270 nan 0.000 0.433 40 L N 0.512 121.625 121.223 -0.183 0.000 2.056 40 L HA -0.191 4.148 4.340 -0.002 0.000 0.207 40 L C 2.721 179.539 176.870 -0.087 0.000 1.078 40 L CA 1.271 56.047 54.840 -0.106 0.000 0.749 40 L CB -0.436 41.579 42.059 -0.074 0.000 0.901 40 L HN 0.311 nan 8.230 nan 0.000 0.433 41 Q N 0.170 119.914 119.800 -0.093 0.000 2.046 41 Q HA -0.195 4.144 4.340 -0.002 0.000 0.200 41 Q C 2.271 178.229 176.000 -0.070 0.000 0.975 41 Q CA 1.642 57.403 55.803 -0.071 0.000 0.836 41 Q CB -0.051 28.648 28.738 -0.067 0.000 0.896 41 Q HN 0.495 nan 8.270 nan 0.000 0.428 42 A N 0.880 123.645 122.820 -0.091 0.000 2.070 42 A HA -0.195 4.124 4.320 -0.002 0.000 0.220 42 A C 2.015 179.559 177.584 -0.067 0.000 1.159 42 A CA 1.448 53.437 52.037 -0.081 0.000 0.656 42 A CB -0.484 18.454 19.000 -0.103 0.000 0.800 42 A HN 0.391 nan 8.150 nan 0.000 0.453 43 R N -0.359 120.098 120.500 -0.072 0.000 2.062 43 R HA 0.066 4.404 4.340 -0.002 0.000 0.226 43 R C 1.833 178.109 176.300 -0.040 0.000 1.125 43 R CA 1.350 57.417 56.100 -0.055 0.000 0.966 43 R CB -0.317 29.948 30.300 -0.058 0.000 0.861 43 R HN 0.492 nan 8.270 nan 0.000 0.433 44 I N 1.121 121.666 120.570 -0.040 0.000 2.315 44 I HA -0.179 3.990 4.170 -0.002 0.000 0.248 44 I C 1.054 177.155 176.117 -0.027 0.000 1.117 44 I CA 0.697 61.978 61.300 -0.031 0.000 1.404 44 I CB -0.075 37.907 38.000 -0.030 0.000 1.071 44 I HN 0.118 nan 8.210 nan 0.000 0.419 45 L N 0.000 121.204 121.223 -0.031 0.000 2.949 45 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 45 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502