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 3cjh_1_I DATA FIRST_RESID 46 DATA SEQUENCE ATELVNKISE NcFEKcLTSP YATRNDAcID QcLAKYMRSW NVISKAYISR DATA SEQUENCE IQNA 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 46 A HA 0.000 nan 4.320 nan 0.000 0.244 46 A C 0.000 177.568 177.584 -0.027 0.000 1.274 46 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 46 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 47 T N 0.522 115.062 114.554 -0.023 0.000 2.939 47 T HA 0.179 4.529 4.350 -0.001 0.000 0.319 47 T C 1.460 176.151 174.700 -0.014 0.000 1.082 47 T CA 1.276 63.368 62.100 -0.013 0.000 1.133 47 T CB 0.062 68.926 68.868 -0.007 0.000 1.019 47 T HN 0.937 nan 8.240 nan 0.000 0.548 48 E N 3.112 123.310 120.200 -0.002 0.000 2.324 48 E HA -0.250 4.099 4.350 -0.001 0.000 0.205 48 E C 1.907 178.507 176.600 0.000 0.000 1.031 48 E CA 1.472 57.872 56.400 -0.000 0.000 0.836 48 E CB -0.409 29.299 29.700 0.013 0.000 0.742 48 E HN 0.599 nan 8.360 nan 0.000 0.491 49 L N 1.242 122.469 121.223 0.006 0.000 1.970 49 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 49 L C 2.459 179.287 176.870 -0.069 0.000 1.071 49 L CA 1.579 56.420 54.840 0.002 0.000 0.751 49 L CB -0.577 41.485 42.059 0.006 0.000 0.889 49 L HN 0.080 nan 8.230 nan 0.000 0.432 50 V N 0.730 120.600 119.914 -0.074 0.000 2.278 50 V HA -0.375 3.745 4.120 -0.001 0.000 0.251 50 V C 2.445 178.480 176.094 -0.099 0.000 1.062 50 V CA 2.223 64.466 62.300 -0.094 0.000 1.038 50 V CB -0.979 30.802 31.823 -0.070 0.000 0.646 50 V HN 0.578 nan 8.190 nan 0.000 0.447 51 N N -0.256 118.400 118.700 -0.074 0.000 2.188 51 N HA -0.139 4.600 4.740 -0.001 0.000 0.184 51 N C 1.883 177.349 175.510 -0.073 0.000 1.018 51 N CA 1.231 54.238 53.050 -0.071 0.000 0.858 51 N CB -0.196 38.258 38.487 -0.055 0.000 0.989 51 N HN 0.515 nan 8.380 nan 0.000 0.426 52 K N 0.635 120.994 120.400 -0.068 0.000 2.103 52 K HA 0.124 4.443 4.320 -0.001 0.000 0.204 52 K C 2.075 178.592 176.600 -0.138 0.000 1.052 52 K CA 0.454 56.712 56.287 -0.049 0.000 0.945 52 K CB 0.078 32.591 32.500 0.022 0.000 0.722 52 K HN 0.092 nan 8.250 nan 0.000 0.443 53 I N 0.447 120.823 120.570 -0.323 0.000 2.179 53 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 53 I C 2.116 178.107 176.117 -0.211 0.000 1.088 53 I CA 1.078 62.055 61.300 -0.537 0.000 1.357 53 I CB -0.323 37.311 38.000 -0.610 0.000 1.051 53 I HN 0.070 nan 8.210 nan 0.000 0.409 54 S N 0.381 116.002 115.700 -0.131 0.000 2.365 54 S HA -0.247 4.223 4.470 -0.001 0.000 0.225 54 S C 1.885 176.499 174.600 0.024 0.000 1.039 54 S CA 1.601 59.775 58.200 -0.042 0.000 1.033 54 S CB -0.366 62.797 63.200 -0.062 0.000 0.887 54 S HN 0.462 nan 8.310 nan 0.000 0.447 55 E N 1.011 121.206 120.200 -0.007 0.000 2.031 55 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 55 E C 2.081 178.754 176.600 0.122 0.000 0.994 55 E CA 0.903 57.329 56.400 0.043 0.000 0.800 55 E CB -0.240 29.466 29.700 0.011 0.000 0.752 55 E HN 0.409 nan 8.360 nan 0.000 0.447 56 N N 0.577 119.328 118.700 0.085 0.000 2.069 56 N HA -0.152 4.588 4.740 -0.001 0.000 0.191 56 N C 2.015 177.603 175.510 0.130 0.000 1.031 56 N CA 1.231 54.357 53.050 0.127 0.000 0.852 56 N CB -0.420 38.177 38.487 0.184 0.000 1.018 56 N HN 0.223 nan 8.380 nan 0.000 0.423 57 c N 0.274 118.934 118.600 0.101 0.000 2.435 57 c HA -0.037 4.532 4.570 -0.001 0.000 0.279 57 c C 2.527 176.692 174.090 0.124 0.000 1.321 57 c CA -0.243 56.144 56.329 0.096 0.000 1.752 57 c CB -1.491 41.053 42.510 0.056 0.000 1.959 57 c HN 0.358 nan 8.230 nan 0.000 0.500 58 F N 2.212 122.176 119.950 0.024 0.000 2.095 58 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 58 F C 2.390 178.238 175.800 0.080 0.000 1.104 58 F CA 1.967 59.995 58.000 0.046 0.000 1.232 58 F CB -0.448 38.564 39.000 0.020 0.000 0.987 58 F HN 0.312 nan 8.300 nan 0.000 0.475 59 E N 0.001 120.336 120.200 0.224 0.000 2.118 59 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 59 E C 1.904 178.517 176.600 0.021 0.000 0.992 59 E CA 1.521 57.995 56.400 0.125 0.000 0.804 59 E CB -0.206 29.585 29.700 0.152 0.000 0.741 59 E HN 0.523 nan 8.360 nan 0.000 0.458 60 K N -0.551 119.864 120.400 0.025 0.000 2.356 60 K HA 0.108 4.427 4.320 -0.001 0.000 0.195 60 K C 1.636 178.220 176.600 -0.027 0.000 1.037 60 K CA 0.313 56.604 56.287 0.008 0.000 1.014 60 K CB 0.526 33.048 32.500 0.037 0.000 0.815 60 K HN 0.121 nan 8.250 nan 0.000 0.507 61 c N 0.486 119.052 118.600 -0.056 0.000 3.188 61 c HA 0.371 4.940 4.570 -0.001 0.000 0.315 61 c C 0.602 174.615 174.090 -0.129 0.000 1.285 61 c CA -0.405 55.883 56.329 -0.069 0.000 1.729 61 c CB -0.017 42.472 42.510 -0.035 0.000 2.257 61 c HN 0.195 nan 8.230 nan 0.000 0.645 62 L N -0.281 120.804 121.223 -0.230 0.000 2.350 62 L HA 0.618 4.958 4.340 -0.001 0.000 0.260 62 L C -0.412 176.243 176.870 -0.359 0.000 1.015 62 L CA 0.143 54.801 54.840 -0.304 0.000 0.821 62 L CB 2.207 44.017 42.059 -0.416 0.000 1.370 62 L HN -0.091 nan 8.230 nan 0.000 0.416 63 T N -0.377 113.862 114.554 -0.526 0.000 2.900 63 T HA 0.224 4.573 4.350 -0.001 0.000 0.303 63 T C -0.729 173.114 174.700 -1.429 0.000 1.142 63 T CA -0.455 61.236 62.100 -0.683 0.000 1.007 63 T CB 2.064 70.718 68.868 -0.356 0.000 1.156 63 T HN 0.582 nan 8.240 nan 0.000 0.490 64 S N 2.355 117.326 115.700 -1.215 0.000 2.558 64 S HA 0.143 4.613 4.470 -0.001 0.000 0.288 64 S C -1.189 173.165 174.600 -0.411 0.000 1.318 64 S CA -0.822 56.909 58.200 -0.782 0.000 1.056 64 S CB 0.307 63.402 63.200 -0.175 0.000 0.853 64 S HN 0.545 nan 8.310 nan 0.000 0.505 65 P HA 0.156 nan 4.420 nan 0.000 0.255 65 P C -0.552 176.814 177.300 0.111 0.000 1.248 65 P CA 0.037 63.115 63.100 -0.037 0.000 0.807 65 P CB -0.412 31.292 31.700 0.007 0.000 1.150 66 Y N -1.553 118.748 120.300 0.001 0.000 3.892 66 Y HA -0.236 4.313 4.550 -0.001 0.000 0.231 66 Y C 1.552 177.461 175.900 0.016 0.000 1.266 66 Y CA 0.183 58.288 58.100 0.008 0.000 1.856 66 Y CB -2.612 35.888 38.460 0.068 0.000 1.578 66 Y HN 0.170 nan 8.280 nan 0.000 0.669 67 A N -1.464 121.407 122.820 0.085 0.000 2.014 67 A HA 0.191 4.510 4.320 -0.001 0.000 0.210 67 A C 1.112 178.720 177.584 0.040 0.000 1.188 67 A CA 1.165 53.240 52.037 0.063 0.000 0.731 67 A CB 0.181 19.203 19.000 0.037 0.000 0.858 67 A HN 0.262 nan 8.150 nan 0.000 0.464 68 T N 1.101 115.663 114.554 0.013 0.000 2.744 68 T HA 0.438 4.788 4.350 -0.001 0.000 0.291 68 T C 0.000 174.703 174.700 0.006 0.000 0.957 68 T CA -0.353 61.748 62.100 0.001 0.000 1.002 68 T CB 1.235 70.091 68.868 -0.020 0.000 0.919 68 T HN 0.405 nan 8.240 nan 0.000 0.468 69 R N 2.271 122.781 120.500 0.016 0.000 2.528 69 R HA 0.382 4.721 4.340 -0.001 0.000 0.271 69 R C -0.009 176.294 176.300 0.004 0.000 1.056 69 R CA -0.467 55.647 56.100 0.022 0.000 1.117 69 R CB 0.375 30.693 30.300 0.030 0.000 1.085 69 R HN 0.492 nan 8.270 nan 0.000 0.530 70 N N 1.283 119.985 118.700 0.003 0.000 2.651 70 N HA 0.084 4.823 4.740 -0.001 0.000 0.277 70 N C -0.934 174.577 175.510 0.002 0.000 1.787 70 N CA -0.163 52.884 53.050 -0.006 0.000 0.818 70 N CB 0.521 38.993 38.487 -0.024 0.000 1.316 70 N HN 0.549 nan 8.380 nan 0.000 0.503 71 D N 0.215 120.620 120.400 0.009 0.000 2.178 71 D HA -0.079 4.561 4.640 -0.001 0.000 0.201 71 D C 1.719 178.025 176.300 0.009 0.000 0.980 71 D CA 1.010 55.017 54.000 0.012 0.000 0.842 71 D CB 0.125 40.932 40.800 0.012 0.000 0.948 71 D HN 0.567 nan 8.370 nan 0.000 0.472 72 A N 0.543 123.366 122.820 0.006 0.000 1.940 72 A HA -0.217 4.103 4.320 -0.001 0.000 0.219 72 A C 2.504 180.093 177.584 0.008 0.000 1.176 72 A CA 1.518 53.559 52.037 0.006 0.000 0.631 72 A CB -1.089 17.913 19.000 0.003 0.000 0.814 72 A HN 0.426 nan 8.150 nan 0.000 0.446 73 c N -0.398 118.205 118.600 0.005 0.000 2.440 73 c HA -0.015 4.554 4.570 -0.001 0.000 0.278 73 c C 2.524 176.624 174.090 0.016 0.000 1.295 73 c CA 0.896 57.229 56.329 0.007 0.000 1.738 73 c CB -1.168 41.340 42.510 -0.003 0.000 1.987 73 c HN 0.565 nan 8.230 nan 0.000 0.492 74 I N 1.385 121.965 120.570 0.017 0.000 2.179 74 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 74 I C 2.210 178.341 176.117 0.024 0.000 1.088 74 I CA 1.784 63.099 61.300 0.024 0.000 1.357 74 I CB -1.652 36.364 38.000 0.026 0.000 1.051 74 I HN 0.370 nan 8.210 nan 0.000 0.409 75 D N 0.840 121.251 120.400 0.019 0.000 2.104 75 D HA -0.203 4.436 4.640 -0.001 0.000 0.194 75 D C 2.280 178.596 176.300 0.026 0.000 0.994 75 D CA 1.225 55.235 54.000 0.018 0.000 0.830 75 D CB -0.315 40.492 40.800 0.013 0.000 0.959 75 D HN 0.452 nan 8.370 nan 0.000 0.452 76 Q N -0.135 119.681 119.800 0.027 0.000 2.030 76 Q HA -0.152 4.187 4.340 -0.001 0.000 0.204 76 Q C 2.486 178.517 176.000 0.051 0.000 0.986 76 Q CA 1.327 57.150 55.803 0.033 0.000 0.843 76 Q CB -0.464 28.290 28.738 0.027 0.000 0.904 76 Q HN 0.334 nan 8.270 nan 0.000 0.420 77 c N 0.621 119.254 118.600 0.055 0.000 2.401 77 c HA -0.167 4.402 4.570 -0.001 0.000 0.276 77 c C 2.615 176.775 174.090 0.116 0.000 1.233 77 c CA 0.952 57.331 56.329 0.083 0.000 1.753 77 c CB -1.114 41.439 42.510 0.072 0.000 2.029 77 c HN 0.583 nan 8.230 nan 0.000 0.478 78 L N 2.288 123.555 121.223 0.075 0.000 1.989 78 L HA 0.012 4.351 4.340 -0.001 0.000 0.211 78 L C 2.659 179.593 176.870 0.108 0.000 1.071 78 L CA 2.909 57.791 54.840 0.070 0.000 0.749 78 L CB -1.287 40.784 42.059 0.019 0.000 0.890 78 L HN 0.368 nan 8.230 nan 0.000 0.431 79 A N -0.499 122.366 122.820 0.074 0.000 1.873 79 A HA -0.329 3.991 4.320 -0.001 0.000 0.218 79 A C 2.471 180.110 177.584 0.091 0.000 1.193 79 A CA 2.386 54.464 52.037 0.068 0.000 0.629 79 A CB -0.822 18.205 19.000 0.045 0.000 0.826 79 A HN 0.530 nan 8.150 nan 0.000 0.447 80 K N -2.094 118.362 120.400 0.094 0.000 2.103 80 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 80 K C 1.878 178.546 176.600 0.114 0.000 1.048 80 K CA 1.767 58.107 56.287 0.088 0.000 0.930 80 K CB -0.357 32.190 32.500 0.079 0.000 0.716 80 K HN 0.613 nan 8.250 nan 0.000 0.444 81 Y N 0.262 120.593 120.300 0.051 0.000 2.145 81 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 81 Y C 1.961 177.925 175.900 0.106 0.000 1.145 81 Y CA 1.531 59.675 58.100 0.074 0.000 1.148 81 Y CB 0.119 38.616 38.460 0.061 0.000 0.981 81 Y HN 0.034 nan 8.280 nan 0.000 0.507 82 M N -0.130 119.627 119.600 0.262 0.000 2.175 82 M HA -0.162 4.317 4.480 -0.001 0.000 0.264 82 M C 2.059 178.456 176.300 0.162 0.000 1.063 82 M CA 1.544 56.955 55.300 0.184 0.000 1.119 82 M CB -1.119 31.528 32.600 0.079 0.000 1.377 82 M HN 0.277 nan 8.290 nan 0.000 0.415 83 R N -0.355 120.211 120.500 0.109 0.000 2.105 83 R HA -0.077 4.262 4.340 -0.001 0.000 0.239 83 R C 2.414 178.759 176.300 0.074 0.000 1.135 83 R CA 1.564 57.716 56.100 0.086 0.000 0.967 83 R CB -0.384 29.949 30.300 0.056 0.000 0.861 83 R HN 0.316 nan 8.270 nan 0.000 0.442 84 S N -0.019 115.699 115.700 0.030 0.000 2.383 84 S HA -0.162 4.308 4.470 -0.001 0.000 0.227 84 S C 1.323 175.917 174.600 -0.011 0.000 1.026 84 S CA 0.900 59.074 58.200 -0.044 0.000 0.981 84 S CB -0.248 62.849 63.200 -0.172 0.000 0.818 84 S HN 0.464 nan 8.310 nan 0.000 0.472 85 W N 2.682 123.888 121.300 -0.156 0.000 2.335 85 W HA -0.139 4.521 4.660 -0.000 0.000 0.311 85 W C 1.875 178.370 176.519 -0.040 0.000 1.213 85 W CA 1.621 58.908 57.345 -0.096 0.000 1.274 85 W CB -0.639 28.808 29.460 -0.022 0.000 1.148 85 W HN 0.337 nan 8.180 nan 0.000 0.498 86 N N -0.610 118.320 118.700 0.383 0.000 2.069 86 N HA -0.242 4.497 4.740 -0.001 0.000 0.191 86 N C 1.547 177.101 175.510 0.073 0.000 1.031 86 N CA 2.190 55.399 53.050 0.264 0.000 0.852 86 N CB -0.610 38.002 38.487 0.208 0.000 1.018 86 N HN -0.040 nan 8.380 nan 0.000 0.423 87 V N 1.284 121.219 119.914 0.036 0.000 2.343 87 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 87 V C 2.031 178.096 176.094 -0.049 0.000 1.051 87 V CA 1.465 63.762 62.300 -0.005 0.000 1.036 87 V CB -0.431 31.386 31.823 -0.010 0.000 0.654 87 V HN 0.294 nan 8.190 nan 0.000 0.451 88 I N 0.689 121.192 120.570 -0.110 0.000 2.286 88 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 88 I C 2.722 178.734 176.117 -0.175 0.000 1.104 88 I CA 1.676 62.880 61.300 -0.161 0.000 1.397 88 I CB -0.414 37.437 38.000 -0.249 0.000 1.072 88 I HN 0.454 nan 8.210 nan 0.000 0.417 89 S N 1.081 116.606 115.700 -0.292 0.000 2.382 89 S HA -0.281 4.188 4.470 -0.001 0.000 0.228 89 S C 2.081 176.659 174.600 -0.037 0.000 1.027 89 S CA 1.583 59.639 58.200 -0.241 0.000 0.991 89 S CB -0.386 62.571 63.200 -0.406 0.000 0.823 89 S HN 0.451 nan 8.310 nan 0.000 0.469 90 K N 1.664 122.048 120.400 -0.026 0.000 2.001 90 K HA 0.057 4.376 4.320 -0.001 0.000 0.208 90 K C 2.328 178.930 176.600 0.003 0.000 1.048 90 K CA 1.269 57.558 56.287 0.004 0.000 0.932 90 K CB -0.882 31.625 32.500 0.011 0.000 0.715 90 K HN 0.389 nan 8.250 nan 0.000 0.437 91 A N 0.335 123.156 122.820 0.001 0.000 1.908 91 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 91 A C 2.158 179.759 177.584 0.028 0.000 1.181 91 A CA 1.608 53.648 52.037 0.006 0.000 0.627 91 A CB -1.041 17.960 19.000 0.001 0.000 0.818 91 A HN 0.631 nan 8.150 nan 0.000 0.445 92 Y N 0.319 120.564 120.300 -0.092 0.000 2.114 92 Y HA -0.162 4.387 4.550 -0.001 0.000 0.284 92 Y C 2.037 177.896 175.900 -0.069 0.000 1.143 92 Y CA 1.760 59.806 58.100 -0.091 0.000 1.135 92 Y CB -0.317 38.065 38.460 -0.130 0.000 0.980 92 Y HN 0.260 nan 8.280 nan 0.000 0.499 93 I N -0.747 119.764 120.570 -0.098 0.000 2.315 93 I HA -0.283 3.887 4.170 -0.001 0.000 0.248 93 I C 2.043 178.071 176.117 -0.147 0.000 1.117 93 I CA 1.490 62.691 61.300 -0.164 0.000 1.404 93 I CB -0.460 37.516 38.000 -0.040 0.000 1.071 93 I HN 0.079 nan 8.210 nan 0.000 0.419 94 S N 0.204 115.850 115.700 -0.091 0.000 2.584 94 S HA -0.039 4.431 4.470 -0.001 0.000 0.240 94 S C 1.680 176.224 174.600 -0.094 0.000 0.975 94 S CA 0.738 58.895 58.200 -0.072 0.000 0.949 94 S CB -0.234 62.941 63.200 -0.041 0.000 0.761 94 S HN 0.327 nan 8.310 nan 0.000 0.536 95 R N 0.844 121.251 120.500 -0.154 0.000 2.549 95 R HA 0.252 4.591 4.340 -0.001 0.000 0.361 95 R C 0.684 176.855 176.300 -0.215 0.000 0.969 95 R CA 0.080 56.086 56.100 -0.155 0.000 1.158 95 R CB 0.215 30.435 30.300 -0.133 0.000 1.456 95 R HN 0.542 nan 8.270 nan 0.000 0.540 96 I N -0.138 120.272 120.570 -0.266 0.000 3.838 96 I HA 0.111 4.280 4.170 -0.001 0.000 0.320 96 I C 0.509 176.543 176.117 -0.138 0.000 1.429 96 I CA -0.043 61.108 61.300 -0.249 0.000 1.223 96 I CB 0.308 38.118 38.000 -0.316 0.000 1.147 96 I HN -0.152 nan 8.210 nan 0.000 0.410 97 Q N -0.398 119.337 119.800 -0.108 0.000 2.246 97 Q HA 0.316 4.655 4.340 -0.001 0.000 0.222 97 Q C 0.581 176.546 176.000 -0.059 0.000 0.851 97 Q CA 0.775 56.536 55.803 -0.070 0.000 0.945 97 Q CB -0.343 28.361 28.738 -0.057 0.000 1.122 97 Q HN 0.484 nan 8.270 nan 0.000 0.508 98 N N 0.399 119.058 118.700 -0.068 0.000 2.646 98 N HA 0.706 5.446 4.740 -0.001 0.000 0.303 98 N C -0.214 175.266 175.510 -0.051 0.000 1.921 98 N CA -0.011 53.008 53.050 -0.051 0.000 0.872 98 N CB 0.510 38.970 38.487 -0.045 0.000 1.327 98 N HN 0.489 nan 8.380 nan 0.000 0.492 99 A N 0.000 122.789 122.820 -0.051 0.000 2.254 99 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 99 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 99 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486