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 3g7z_1_D DATA FIRST_RESID 40 DATA SEQUENCE RAERWKAENQ EGMAEVARFI EMNGSFADEN RDW 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 40 R HA 0.000 nan 4.340 nan 0.000 0.208 40 R C 0.000 176.366 176.300 0.110 0.000 0.893 40 R CA 0.000 56.145 56.100 0.075 0.000 0.921 40 R CB 0.000 30.333 30.300 0.055 0.000 0.687 41 A N 1.066 123.932 122.820 0.076 0.000 1.968 41 A HA 0.255 4.571 4.320 -0.008 0.000 0.217 41 A C 2.340 180.000 177.584 0.127 0.000 1.169 41 A CA 2.356 54.441 52.037 0.081 0.000 0.638 41 A CB -0.574 18.441 19.000 0.026 0.000 0.812 41 A HN 1.157 nan 8.150 nan 0.000 0.446 42 E N 0.343 120.601 120.200 0.096 0.000 2.046 42 E HA -0.169 4.177 4.350 -0.008 0.000 0.190 42 E C 2.143 178.807 176.600 0.106 0.000 0.982 42 E CA 1.189 57.643 56.400 0.090 0.000 0.800 42 E CB -0.662 29.073 29.700 0.057 0.000 0.756 42 E HN 0.686 nan 8.360 nan 0.000 0.449 43 R N -1.650 118.911 120.500 0.102 0.000 2.105 43 R HA -0.133 4.202 4.340 -0.008 0.000 0.239 43 R C 2.257 178.625 176.300 0.114 0.000 1.135 43 R CA 1.611 57.763 56.100 0.086 0.000 0.967 43 R CB -0.399 29.946 30.300 0.075 0.000 0.861 43 R HN 0.698 nan 8.270 nan 0.000 0.442 44 W N 1.626 122.927 121.300 0.002 0.000 2.402 44 W HA -0.145 4.511 4.660 -0.007 0.000 0.286 44 W C 2.202 178.722 176.519 0.003 0.000 1.221 44 W CA 1.219 58.566 57.345 0.002 0.000 1.257 44 W CB 0.111 29.573 29.460 0.002 0.000 1.120 44 W HN -0.072 nan 8.180 nan 0.000 0.551 45 K N -0.128 120.469 120.400 0.328 0.000 2.103 45 K HA -0.101 4.214 4.320 -0.008 0.000 0.204 45 K C 2.150 178.775 176.600 0.041 0.000 1.052 45 K CA 1.397 57.817 56.287 0.222 0.000 0.945 45 K CB -0.342 32.276 32.500 0.197 0.000 0.722 45 K HN 0.111 nan 8.250 nan 0.000 0.443 46 A N 0.988 123.822 122.820 0.022 0.000 1.898 46 A HA -0.143 4.173 4.320 -0.008 0.000 0.216 46 A C 2.178 179.713 177.584 -0.081 0.000 1.181 46 A CA 2.029 54.054 52.037 -0.019 0.000 0.620 46 A CB -0.985 18.014 19.000 -0.002 0.000 0.819 46 A HN 0.542 nan 8.150 nan 0.000 0.442 47 E N 0.223 120.344 120.200 -0.132 0.000 2.110 47 E HA -0.254 4.091 4.350 -0.008 0.000 0.193 47 E C 1.656 178.078 176.600 -0.296 0.000 0.988 47 E CA 1.804 58.078 56.400 -0.210 0.000 0.804 47 E CB -0.998 28.544 29.700 -0.264 0.000 0.745 47 E HN 0.796 nan 8.360 nan 0.000 0.458 48 N N -0.823 117.628 118.700 -0.416 0.000 2.422 48 N HA 0.101 4.836 4.740 -0.008 0.000 0.181 48 N C 2.276 177.655 175.510 -0.218 0.000 1.080 48 N CA 1.073 53.848 53.050 -0.459 0.000 0.893 48 N CB 0.088 38.046 38.487 -0.883 0.000 0.973 48 N HN 0.538 nan 8.380 nan 0.000 0.456 49 Q N 0.778 120.500 119.800 -0.129 0.000 2.197 49 Q HA -0.286 4.050 4.340 -0.008 0.000 0.211 49 Q C 2.087 178.053 176.000 -0.056 0.000 0.993 49 Q CA 2.311 58.078 55.803 -0.060 0.000 0.883 49 Q CB -1.695 27.022 28.738 -0.036 0.000 0.916 49 Q HN 0.718 nan 8.270 nan 0.000 0.418 50 E N -0.083 120.073 120.200 -0.074 0.000 2.046 50 E HA 0.117 4.463 4.350 -0.008 0.000 0.190 50 E C 2.552 179.120 176.600 -0.053 0.000 0.982 50 E CA 1.362 57.729 56.400 -0.055 0.000 0.800 50 E CB -1.297 28.368 29.700 -0.058 0.000 0.756 50 E HN 0.837 nan 8.360 nan 0.000 0.449 51 G N -0.032 108.718 108.800 -0.083 0.000 2.422 51 G HA2 -0.205 3.750 3.960 -0.008 0.000 0.218 51 G HA3 -0.205 3.750 3.960 -0.008 0.000 0.218 51 G C 1.752 176.630 174.900 -0.037 0.000 1.146 51 G CA 1.401 46.457 45.100 -0.073 0.000 0.769 51 G HN 0.365 nan 8.290 nan 0.000 0.547 52 M N 1.135 120.716 119.600 -0.031 0.000 2.175 52 M HA 0.135 4.610 4.480 -0.008 0.000 0.264 52 M C 2.921 179.239 176.300 0.029 0.000 1.063 52 M CA 0.980 56.290 55.300 0.017 0.000 1.119 52 M CB -1.188 31.433 32.600 0.036 0.000 1.377 52 M HN 0.307 nan 8.290 nan 0.000 0.415 53 A N -0.359 122.471 122.820 0.017 0.000 1.968 53 A HA -0.159 4.157 4.320 -0.008 0.000 0.217 53 A C 2.164 179.772 177.584 0.040 0.000 1.169 53 A CA 1.633 53.685 52.037 0.026 0.000 0.638 53 A CB -0.657 18.352 19.000 0.015 0.000 0.812 53 A HN 0.583 nan 8.150 nan 0.000 0.446 54 E N -0.059 120.161 120.200 0.032 0.000 2.152 54 E HA -0.101 4.244 4.350 -0.008 0.000 0.192 54 E C 1.728 178.387 176.600 0.099 0.000 0.983 54 E CA 1.238 57.668 56.400 0.049 0.000 0.818 54 E CB -0.039 29.670 29.700 0.014 0.000 0.758 54 E HN 0.342 nan 8.360 nan 0.000 0.467 55 V N 1.248 121.213 119.914 0.085 0.000 2.379 55 V HA -0.212 3.903 4.120 -0.008 0.000 0.245 55 V C 2.499 178.697 176.094 0.173 0.000 1.044 55 V CA 1.611 63.997 62.300 0.144 0.000 1.036 55 V CB -0.724 31.156 31.823 0.096 0.000 0.664 55 V HN 0.407 nan 8.190 nan 0.000 0.453 56 A N 0.070 122.954 122.820 0.107 0.000 1.892 56 A HA -0.277 4.039 4.320 -0.008 0.000 0.218 56 A C 2.400 180.028 177.584 0.073 0.000 1.188 56 A CA 2.191 54.276 52.037 0.079 0.000 0.631 56 A CB -0.536 18.497 19.000 0.055 0.000 0.822 56 A HN 0.493 nan 8.150 nan 0.000 0.447 57 R N -2.117 118.432 120.500 0.082 0.000 2.062 57 R HA -0.098 4.237 4.340 -0.008 0.000 0.231 57 R C 2.090 178.440 176.300 0.084 0.000 1.136 57 R CA 1.575 57.716 56.100 0.068 0.000 0.948 57 R CB -0.605 29.737 30.300 0.069 0.000 0.845 57 R HN 0.603 nan 8.270 nan 0.000 0.430 58 F N 1.578 121.532 119.950 0.006 0.000 2.154 58 F HA -0.237 4.285 4.527 -0.008 0.000 0.301 58 F C 1.910 177.717 175.800 0.012 0.000 1.087 58 F CA 1.365 59.369 58.000 0.007 0.000 1.274 58 F CB -0.024 38.980 39.000 0.006 0.000 1.009 58 F HN -0.065 nan 8.300 nan 0.000 0.485 59 I N 1.095 121.650 120.570 -0.025 0.000 2.500 59 I HA -0.122 4.044 4.170 -0.008 0.000 0.252 59 I C 2.736 178.780 176.117 -0.121 0.000 1.142 59 I CA 1.554 62.790 61.300 -0.107 0.000 1.451 59 I CB -2.048 35.987 38.000 0.057 0.000 1.093 59 I HN 0.400 nan 8.210 nan 0.000 0.430 60 E N 0.936 121.095 120.200 -0.068 0.000 2.152 60 E HA -0.181 4.165 4.350 -0.008 0.000 0.192 60 E C 2.093 178.642 176.600 -0.086 0.000 0.983 60 E CA 1.308 57.673 56.400 -0.057 0.000 0.818 60 E CB -0.455 29.231 29.700 -0.023 0.000 0.758 60 E HN 0.587 nan 8.360 nan 0.000 0.467 61 M N 0.240 119.768 119.600 -0.122 0.000 2.155 61 M HA -0.020 4.456 4.480 -0.008 0.000 0.258 61 M C 2.536 178.721 176.300 -0.192 0.000 1.092 61 M CA 2.029 57.252 55.300 -0.128 0.000 1.153 61 M CB -0.581 31.960 32.600 -0.097 0.000 1.316 61 M HN 0.368 nan 8.290 nan 0.000 0.431 62 N N 0.276 118.758 118.700 -0.364 0.000 2.013 62 N HA 0.249 4.985 4.740 -0.008 0.000 0.195 62 N C 1.153 176.524 175.510 -0.233 0.000 1.051 62 N CA 1.912 54.726 53.050 -0.393 0.000 0.851 62 N CB -1.004 36.986 38.487 -0.828 0.000 1.044 62 N HN 0.857 nan 8.380 nan 0.000 0.422 63 G N -2.674 105.992 108.800 -0.223 0.000 2.306 63 G HA2 0.436 4.391 3.960 -0.008 0.000 0.340 63 G HA3 0.436 4.391 3.960 -0.008 0.000 0.340 63 G C -0.781 174.087 174.900 -0.053 0.000 1.630 63 G CA 0.275 45.311 45.100 -0.108 0.000 0.937 63 G HN 1.006 nan 8.290 nan 0.000 0.693 64 S N 0.569 116.257 115.700 -0.021 0.000 2.474 64 S HA 0.409 4.874 4.470 -0.008 0.000 0.276 64 S C 1.089 175.731 174.600 0.070 0.000 1.227 64 S CA -0.326 57.894 58.200 0.032 0.000 1.050 64 S CB 0.212 63.416 63.200 0.006 0.000 0.939 64 S HN 1.163 nan 8.310 nan 0.000 0.490 65 F N 4.845 124.785 119.950 -0.017 0.000 2.664 65 F HA 0.078 4.600 4.527 -0.008 0.000 0.297 65 F C 1.523 177.310 175.800 -0.022 0.000 1.164 65 F CA 0.974 58.968 58.000 -0.011 0.000 1.472 65 F CB -0.291 38.716 39.000 0.011 0.000 1.108 65 F HN 0.743 nan 8.300 nan 0.000 0.596 66 A N 0.006 122.818 122.820 -0.014 0.000 2.051 66 A HA 0.095 4.410 4.320 -0.008 0.000 0.218 66 A C 1.990 179.480 177.584 -0.156 0.000 1.575 66 A CA 0.790 52.779 52.037 -0.081 0.000 0.700 66 A CB -1.543 17.450 19.000 -0.011 0.000 1.245 66 A HN 0.286 nan 8.150 nan 0.000 0.536 67 D N -0.067 120.256 120.400 -0.128 0.000 2.332 67 D HA -0.222 4.413 4.640 -0.008 0.000 0.209 67 D C 1.712 177.915 176.300 -0.161 0.000 0.988 67 D CA 1.780 55.692 54.000 -0.148 0.000 0.912 67 D CB -0.553 40.182 40.800 -0.107 0.000 0.899 67 D HN 0.726 nan 8.370 nan 0.000 0.477 68 E N -0.445 119.648 120.200 -0.178 0.000 2.033 68 E HA -0.056 4.290 4.350 -0.008 0.000 0.189 68 E C 1.340 177.791 176.600 -0.248 0.000 0.979 68 E CA 0.741 57.019 56.400 -0.203 0.000 0.802 68 E CB 0.134 29.694 29.700 -0.233 0.000 0.763 68 E HN 0.464 nan 8.360 nan 0.000 0.449 69 N N 0.827 119.326 118.700 -0.335 0.000 2.205 69 N HA 0.014 4.749 4.740 -0.008 0.000 0.201 69 N C 0.011 175.394 175.510 -0.212 0.000 1.128 69 N CA -0.022 52.843 53.050 -0.308 0.000 0.867 69 N CB 0.652 38.850 38.487 -0.482 0.000 0.996 69 N HN 0.042 nan 8.380 nan 0.000 0.503 70 R N 1.432 121.795 120.500 -0.228 0.000 2.308 70 R HA 0.145 4.480 4.340 -0.008 0.000 0.305 70 R C -0.593 175.575 176.300 -0.219 0.000 1.053 70 R CA -0.001 55.948 56.100 -0.251 0.000 0.957 70 R CB 0.357 30.410 30.300 -0.411 0.000 1.022 70 R HN -0.082 nan 8.270 nan 0.000 0.461 71 D N 3.720 124.050 120.400 -0.117 0.000 2.402 71 D HA 0.120 4.756 4.640 -0.008 0.000 0.216 71 D C -0.405 175.949 176.300 0.090 0.000 1.128 71 D CA -0.442 53.551 54.000 -0.012 0.000 0.833 71 D CB 0.049 40.878 40.800 0.049 0.000 0.971 71 D HN 0.583 nan 8.370 nan 0.000 0.503 72 W N 0.000 121.288 121.300 -0.020 0.000 2.388 72 W HA 0.000 4.660 4.660 0.000 0.000 0.303 72 W CA 0.000 57.337 57.345 -0.014 0.000 1.226 72 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 72 W HN 0.000 nan 8.180 nan 0.000 0.535