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_K DATA FIRST_RESID 46 DATA SEQUENCE ATELVNKISE NcFEKcLTSP YATRNDAcID QcLAKYMRSW NVISKAYISR DATA SEQUENCE IQ 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 0.000 177.574 177.584 -0.017 0.000 1.274 46 A CA 0.000 52.038 52.037 0.002 0.000 0.836 46 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 47 T N -1.693 112.855 114.554 -0.010 0.000 2.964 47 T HA 0.125 4.472 4.350 -0.007 0.000 0.250 47 T C 1.457 176.145 174.700 -0.021 0.000 0.982 47 T CA 1.054 63.142 62.100 -0.020 0.000 0.959 47 T CB -0.218 68.640 68.868 -0.017 0.000 1.141 47 T HN 0.495 nan 8.240 nan 0.000 0.494 48 E N 1.583 121.778 120.200 -0.009 0.000 2.152 48 E HA -0.011 4.335 4.350 -0.007 0.000 0.192 48 E C 2.173 178.766 176.600 -0.011 0.000 0.983 48 E CA 0.693 57.087 56.400 -0.009 0.000 0.818 48 E CB -0.619 29.084 29.700 0.004 0.000 0.758 48 E HN 0.352 nan 8.360 nan 0.000 0.467 49 L N 1.762 122.987 121.223 0.002 0.000 2.030 49 L HA -0.272 4.064 4.340 -0.007 0.000 0.222 49 L C 2.362 179.190 176.870 -0.069 0.000 1.082 49 L CA 1.821 56.661 54.840 -0.001 0.000 0.785 49 L CB -0.671 41.389 42.059 0.003 0.000 0.895 49 L HN 0.121 nan 8.230 nan 0.000 0.439 50 V N 0.430 120.299 119.914 -0.075 0.000 2.278 50 V HA -0.385 3.731 4.120 -0.007 0.000 0.251 50 V C 2.435 178.469 176.094 -0.100 0.000 1.062 50 V CA 2.273 64.516 62.300 -0.096 0.000 1.038 50 V CB -0.973 30.807 31.823 -0.072 0.000 0.646 50 V HN 0.601 nan 8.190 nan 0.000 0.447 51 N N -0.281 118.375 118.700 -0.074 0.000 2.244 51 N HA -0.135 4.601 4.740 -0.007 0.000 0.183 51 N C 1.880 177.346 175.510 -0.073 0.000 1.016 51 N CA 1.204 54.211 53.050 -0.071 0.000 0.866 51 N CB -0.188 38.265 38.487 -0.056 0.000 0.980 51 N HN 0.517 nan 8.380 nan 0.000 0.430 52 K N 0.642 121.001 120.400 -0.068 0.000 2.103 52 K HA 0.127 4.443 4.320 -0.007 0.000 0.204 52 K C 2.070 178.588 176.600 -0.136 0.000 1.052 52 K CA 0.451 56.709 56.287 -0.049 0.000 0.945 52 K CB 0.083 32.596 32.500 0.021 0.000 0.722 52 K HN 0.091 nan 8.250 nan 0.000 0.443 53 I N 0.454 120.837 120.570 -0.310 0.000 2.179 53 I HA -0.300 3.866 4.170 -0.007 0.000 0.242 53 I C 2.120 178.113 176.117 -0.206 0.000 1.088 53 I CA 1.064 62.056 61.300 -0.513 0.000 1.357 53 I CB -0.332 37.314 38.000 -0.590 0.000 1.051 53 I HN 0.069 nan 8.210 nan 0.000 0.409 54 S N 0.417 116.040 115.700 -0.130 0.000 2.365 54 S HA -0.251 4.215 4.470 -0.007 0.000 0.225 54 S C 1.889 176.501 174.600 0.020 0.000 1.039 54 S CA 1.638 59.811 58.200 -0.045 0.000 1.033 54 S CB -0.377 62.784 63.200 -0.065 0.000 0.887 54 S HN 0.465 nan 8.310 nan 0.000 0.447 55 E N 0.980 121.173 120.200 -0.010 0.000 2.031 55 E HA -0.131 4.215 4.350 -0.007 0.000 0.193 55 E C 2.073 178.744 176.600 0.118 0.000 0.994 55 E CA 0.901 57.325 56.400 0.040 0.000 0.800 55 E CB -0.236 29.469 29.700 0.008 0.000 0.752 55 E HN 0.404 nan 8.360 nan 0.000 0.447 56 N N 0.505 119.254 118.700 0.081 0.000 2.069 56 N HA -0.143 4.593 4.740 -0.007 0.000 0.191 56 N C 1.970 177.555 175.510 0.125 0.000 1.031 56 N CA 1.184 54.307 53.050 0.122 0.000 0.852 56 N CB -0.356 38.236 38.487 0.174 0.000 1.018 56 N HN 0.222 nan 8.380 nan 0.000 0.423 57 c N 0.144 118.801 118.600 0.095 0.000 2.450 57 c HA 0.005 4.571 4.570 -0.007 0.000 0.279 57 c C 2.498 176.658 174.090 0.116 0.000 1.335 57 c CA -0.381 56.002 56.329 0.090 0.000 1.749 57 c CB -1.470 41.071 42.510 0.051 0.000 1.963 57 c HN 0.346 nan 8.230 nan 0.000 0.501 58 F N 2.299 122.258 119.950 0.015 0.000 2.069 58 F HA -0.168 4.355 4.527 -0.007 0.000 0.298 58 F C 2.394 178.237 175.800 0.071 0.000 1.113 58 F CA 1.959 59.978 58.000 0.032 0.000 1.214 58 F CB -0.454 38.544 39.000 -0.002 0.000 0.978 58 F HN 0.294 nan 8.300 nan 0.000 0.474 59 E N 0.001 120.331 120.200 0.218 0.000 2.118 59 E HA -0.241 4.106 4.350 -0.007 0.000 0.195 59 E C 1.903 178.518 176.600 0.025 0.000 0.992 59 E CA 1.572 58.048 56.400 0.127 0.000 0.804 59 E CB -0.212 29.581 29.700 0.154 0.000 0.741 59 E HN 0.523 nan 8.360 nan 0.000 0.458 60 K N -0.610 119.806 120.400 0.026 0.000 2.356 60 K HA 0.111 4.427 4.320 -0.007 0.000 0.195 60 K C 1.582 178.168 176.600 -0.023 0.000 1.037 60 K CA 0.280 56.573 56.287 0.010 0.000 1.014 60 K CB 0.553 33.076 32.500 0.038 0.000 0.815 60 K HN 0.118 nan 8.250 nan 0.000 0.507 61 c N 0.527 119.096 118.600 -0.052 0.000 3.230 61 c HA 0.376 4.942 4.570 -0.007 0.000 0.300 61 c C 0.513 174.534 174.090 -0.114 0.000 1.292 61 c CA -0.422 55.869 56.329 -0.063 0.000 1.707 61 c CB -0.058 42.431 42.510 -0.034 0.000 2.181 61 c HN 0.196 nan 8.230 nan 0.000 0.655 62 L N 0.158 121.258 121.223 -0.205 0.000 2.371 62 L HA 0.621 4.957 4.340 -0.007 0.000 0.262 62 L C -0.643 176.068 176.870 -0.265 0.000 1.006 62 L CA 0.134 54.827 54.840 -0.246 0.000 0.818 62 L CB 2.331 44.166 42.059 -0.373 0.000 1.354 62 L HN -0.021 nan 8.230 nan 0.000 0.415 63 T N -0.877 113.445 114.554 -0.387 0.000 2.956 63 T HA 0.196 4.542 4.350 -0.007 0.000 0.312 63 T C -0.542 173.440 174.700 -1.196 0.000 1.151 63 T CA -0.612 61.129 62.100 -0.598 0.000 1.024 63 T CB 1.816 70.493 68.868 -0.317 0.000 1.140 63 T HN 0.547 nan 8.240 nan 0.000 0.473 64 S N 2.893 117.755 115.700 -1.395 0.000 2.642 64 S HA 0.056 4.522 4.470 -0.007 0.000 0.308 64 S C -1.006 173.332 174.600 -0.438 0.000 1.255 64 S CA -0.598 57.042 58.200 -0.934 0.000 1.057 64 S CB 0.045 63.066 63.200 -0.298 0.000 0.785 64 S HN 0.609 nan 8.310 nan 0.000 0.500 65 P HA 0.174 nan 4.420 nan 0.000 0.257 65 P C -0.523 176.805 177.300 0.047 0.000 1.325 65 P CA -0.147 62.901 63.100 -0.087 0.000 0.850 65 P CB -0.534 31.161 31.700 -0.010 0.000 1.324 66 Y N -1.403 118.897 120.300 0.001 0.000 3.689 66 Y HA -0.287 4.259 4.550 -0.007 0.000 0.221 66 Y C 1.738 177.646 175.900 0.013 0.000 1.247 66 Y CA 0.078 58.180 58.100 0.004 0.000 1.671 66 Y CB -2.576 35.924 38.460 0.067 0.000 1.521 66 Y HN 0.188 nan 8.280 nan 0.000 0.632 67 A N -0.965 121.904 122.820 0.081 0.000 1.874 67 A HA 0.008 4.324 4.320 -0.007 0.000 0.214 67 A C 1.314 178.927 177.584 0.048 0.000 1.189 67 A CA 1.533 53.607 52.037 0.061 0.000 0.615 67 A CB -0.196 18.820 19.000 0.027 0.000 0.830 67 A HN 0.335 nan 8.150 nan 0.000 0.443 68 T N 1.298 115.866 114.554 0.024 0.000 2.729 68 T HA 0.371 4.717 4.350 -0.007 0.000 0.296 68 T C 0.150 174.863 174.700 0.021 0.000 0.928 68 T CA -0.341 61.767 62.100 0.013 0.000 1.045 68 T CB 0.679 69.542 68.868 -0.008 0.000 0.902 68 T HN 0.419 nan 8.240 nan 0.000 0.500 69 R N 2.867 123.383 120.500 0.027 0.000 2.543 69 R HA 0.185 4.521 4.340 -0.007 0.000 0.277 69 R C -0.100 176.208 176.300 0.014 0.000 1.074 69 R CA -0.195 55.923 56.100 0.029 0.000 1.076 69 R CB 0.243 30.561 30.300 0.030 0.000 0.993 69 R HN 0.496 nan 8.270 nan 0.000 0.459 70 N N 2.586 121.293 118.700 0.012 0.000 2.725 70 N HA 0.110 4.846 4.740 -0.007 0.000 0.248 70 N C -1.157 174.356 175.510 0.006 0.000 1.402 70 N CA -0.354 52.697 53.050 0.002 0.000 0.766 70 N CB 0.984 39.464 38.487 -0.013 0.000 1.223 70 N HN 0.545 nan 8.380 nan 0.000 0.515 71 D N 0.581 120.987 120.400 0.009 0.000 2.234 71 D HA 0.084 4.720 4.640 -0.007 0.000 0.205 71 D C 1.749 178.055 176.300 0.009 0.000 0.962 71 D CA 0.857 54.863 54.000 0.011 0.000 0.855 71 D CB 0.242 41.048 40.800 0.010 0.000 0.951 71 D HN 0.590 nan 8.370 nan 0.000 0.500 72 A N 0.144 122.968 122.820 0.006 0.000 1.898 72 A HA -0.181 4.135 4.320 -0.007 0.000 0.216 72 A C 2.387 179.976 177.584 0.008 0.000 1.181 72 A CA 1.302 53.343 52.037 0.006 0.000 0.620 72 A CB -1.071 17.932 19.000 0.004 0.000 0.819 72 A HN 0.424 nan 8.150 nan 0.000 0.442 73 c N -0.297 118.307 118.600 0.006 0.000 2.440 73 c HA -0.018 4.548 4.570 -0.007 0.000 0.278 73 c C 2.515 176.614 174.090 0.016 0.000 1.295 73 c CA 0.913 57.247 56.329 0.008 0.000 1.738 73 c CB -1.175 41.335 42.510 -0.001 0.000 1.987 73 c HN 0.557 nan 8.230 nan 0.000 0.492 74 I N 1.343 121.923 120.570 0.016 0.000 2.179 74 I HA -0.118 4.048 4.170 -0.007 0.000 0.242 74 I C 2.199 178.329 176.117 0.022 0.000 1.088 74 I CA 1.751 63.064 61.300 0.022 0.000 1.357 74 I CB -1.639 36.374 38.000 0.023 0.000 1.051 74 I HN 0.365 nan 8.210 nan 0.000 0.409 75 D N 0.814 121.224 120.400 0.017 0.000 2.104 75 D HA -0.197 4.439 4.640 -0.007 0.000 0.194 75 D C 2.287 178.602 176.300 0.025 0.000 0.994 75 D CA 1.183 55.193 54.000 0.016 0.000 0.830 75 D CB -0.273 40.535 40.800 0.012 0.000 0.959 75 D HN 0.452 nan 8.370 nan 0.000 0.452 76 Q N -0.163 119.653 119.800 0.026 0.000 2.020 76 Q HA -0.141 4.195 4.340 -0.007 0.000 0.202 76 Q C 2.473 178.504 176.000 0.050 0.000 0.982 76 Q CA 1.275 57.097 55.803 0.033 0.000 0.838 76 Q CB -0.434 28.321 28.738 0.027 0.000 0.899 76 Q HN 0.329 nan 8.270 nan 0.000 0.423 77 c N 0.603 119.235 118.600 0.053 0.000 2.413 77 c HA -0.153 4.413 4.570 -0.007 0.000 0.276 77 c C 2.602 176.760 174.090 0.113 0.000 1.248 77 c CA 0.861 57.239 56.329 0.082 0.000 1.742 77 c CB -1.094 41.458 42.510 0.070 0.000 2.017 77 c HN 0.573 nan 8.230 nan 0.000 0.481 78 L N 2.304 123.569 121.223 0.070 0.000 1.989 78 L HA 0.019 4.355 4.340 -0.007 0.000 0.211 78 L C 2.665 179.598 176.870 0.104 0.000 1.071 78 L CA 2.886 57.764 54.840 0.064 0.000 0.749 78 L CB -1.282 40.786 42.059 0.015 0.000 0.890 78 L HN 0.358 nan 8.230 nan 0.000 0.431 79 A N -0.532 122.331 122.820 0.072 0.000 1.873 79 A HA -0.325 3.991 4.320 -0.007 0.000 0.218 79 A C 2.469 180.108 177.584 0.091 0.000 1.193 79 A CA 2.362 54.439 52.037 0.067 0.000 0.629 79 A CB -0.798 18.229 19.000 0.045 0.000 0.826 79 A HN 0.529 nan 8.150 nan 0.000 0.447 80 K N -2.110 118.348 120.400 0.095 0.000 2.103 80 K HA -0.183 4.133 4.320 -0.007 0.000 0.207 80 K C 1.870 178.543 176.600 0.121 0.000 1.048 80 K CA 1.726 58.068 56.287 0.091 0.000 0.930 80 K CB -0.346 32.203 32.500 0.082 0.000 0.716 80 K HN 0.619 nan 8.250 nan 0.000 0.444 81 Y N 0.180 120.511 120.300 0.051 0.000 2.200 81 Y HA -0.224 4.323 4.550 -0.006 0.000 0.290 81 Y C 1.935 177.898 175.900 0.106 0.000 1.137 81 Y CA 1.438 59.582 58.100 0.074 0.000 1.163 81 Y CB 0.149 38.645 38.460 0.061 0.000 0.988 81 Y HN 0.029 nan 8.280 nan 0.000 0.518 82 M N -0.152 119.610 119.600 0.271 0.000 2.175 82 M HA -0.152 4.324 4.480 -0.007 0.000 0.264 82 M C 2.031 178.430 176.300 0.165 0.000 1.063 82 M CA 1.517 56.930 55.300 0.189 0.000 1.119 82 M CB -1.058 31.589 32.600 0.079 0.000 1.377 82 M HN 0.280 nan 8.290 nan 0.000 0.415 83 R N -0.392 120.176 120.500 0.112 0.000 2.096 83 R HA -0.066 4.270 4.340 -0.007 0.000 0.235 83 R C 2.418 178.762 176.300 0.074 0.000 1.127 83 R CA 1.496 57.648 56.100 0.088 0.000 0.968 83 R CB -0.354 29.981 30.300 0.057 0.000 0.861 83 R HN 0.308 nan 8.270 nan 0.000 0.440 84 S N 0.036 115.754 115.700 0.029 0.000 2.368 84 S HA -0.161 4.305 4.470 -0.007 0.000 0.224 84 S C 1.330 175.921 174.600 -0.015 0.000 1.029 84 S CA 0.892 59.064 58.200 -0.046 0.000 0.988 84 S CB -0.253 62.838 63.200 -0.182 0.000 0.838 84 S HN 0.460 nan 8.310 nan 0.000 0.462 85 W N 2.678 123.882 121.300 -0.161 0.000 2.335 85 W HA -0.154 4.503 4.660 -0.005 0.000 0.311 85 W C 1.892 178.388 176.519 -0.040 0.000 1.213 85 W CA 1.685 58.971 57.345 -0.097 0.000 1.274 85 W CB -0.650 28.797 29.460 -0.021 0.000 1.148 85 W HN 0.341 nan 8.180 nan 0.000 0.498 86 N N -0.689 118.238 118.700 0.378 0.000 2.069 86 N HA -0.232 4.504 4.740 -0.007 0.000 0.191 86 N C 1.538 177.090 175.510 0.071 0.000 1.031 86 N CA 2.073 55.279 53.050 0.260 0.000 0.852 86 N CB -0.543 38.068 38.487 0.208 0.000 1.018 86 N HN -0.032 nan 8.380 nan 0.000 0.423 87 V N 1.205 121.139 119.914 0.033 0.000 2.407 87 V HA -0.187 3.929 4.120 -0.007 0.000 0.248 87 V C 2.018 178.082 176.094 -0.050 0.000 1.055 87 V CA 1.394 63.690 62.300 -0.007 0.000 1.049 87 V CB -0.391 31.426 31.823 -0.011 0.000 0.662 87 V HN 0.288 nan 8.190 nan 0.000 0.455 88 I N 0.715 121.218 120.570 -0.111 0.000 2.202 88 I HA -0.208 3.958 4.170 -0.007 0.000 0.242 88 I C 2.738 178.752 176.117 -0.172 0.000 1.091 88 I CA 1.735 62.938 61.300 -0.161 0.000 1.368 88 I CB -0.427 37.423 38.000 -0.249 0.000 1.058 88 I HN 0.453 nan 8.210 nan 0.000 0.410 89 S N 1.056 116.580 115.700 -0.295 0.000 2.382 89 S HA -0.284 4.182 4.470 -0.007 0.000 0.228 89 S C 2.072 176.648 174.600 -0.040 0.000 1.027 89 S CA 1.613 59.665 58.200 -0.246 0.000 0.991 89 S CB -0.392 62.552 63.200 -0.426 0.000 0.823 89 S HN 0.449 nan 8.310 nan 0.000 0.469 90 K N 1.651 122.034 120.400 -0.028 0.000 2.001 90 K HA 0.058 4.374 4.320 -0.007 0.000 0.208 90 K C 2.331 178.931 176.600 0.001 0.000 1.048 90 K CA 1.269 57.557 56.287 0.002 0.000 0.932 90 K CB -0.883 31.622 32.500 0.009 0.000 0.715 90 K HN 0.388 nan 8.250 nan 0.000 0.437 91 A N 0.338 123.158 122.820 -0.000 0.000 1.908 91 A HA -0.201 4.115 4.320 -0.007 0.000 0.218 91 A C 2.161 179.759 177.584 0.024 0.000 1.181 91 A CA 1.608 53.648 52.037 0.005 0.000 0.627 91 A CB -1.056 17.944 19.000 0.001 0.000 0.818 91 A HN 0.628 nan 8.150 nan 0.000 0.445 92 Y N 0.375 120.619 120.300 -0.093 0.000 2.114 92 Y HA -0.179 4.370 4.550 -0.002 0.000 0.284 92 Y C 2.042 177.900 175.900 -0.069 0.000 1.143 92 Y CA 1.791 59.836 58.100 -0.091 0.000 1.135 92 Y CB -0.329 38.052 38.460 -0.132 0.000 0.980 92 Y HN 0.264 nan 8.280 nan 0.000 0.499 93 I N -0.800 119.706 120.570 -0.106 0.000 2.315 93 I HA -0.298 3.869 4.170 -0.007 0.000 0.248 93 I C 2.201 178.228 176.117 -0.149 0.000 1.117 93 I CA 1.543 62.742 61.300 -0.167 0.000 1.404 93 I CB -0.449 37.525 38.000 -0.042 0.000 1.071 93 I HN 0.112 nan 8.210 nan 0.000 0.419 94 S N 0.080 115.724 115.700 -0.094 0.000 2.507 94 S HA -0.072 4.394 4.470 -0.007 0.000 0.235 94 S C 1.998 176.542 174.600 -0.094 0.000 0.988 94 S CA 0.757 58.913 58.200 -0.073 0.000 0.944 94 S CB -0.169 63.005 63.200 -0.043 0.000 0.762 94 S HN 0.319 nan 8.310 nan 0.000 0.526 95 R N 1.656 122.071 120.500 -0.141 0.000 2.189 95 R HA 0.198 4.534 4.340 -0.007 0.000 0.203 95 R C 1.270 177.468 176.300 -0.170 0.000 1.012 95 R CA 0.296 56.314 56.100 -0.136 0.000 1.015 95 R CB -0.235 29.987 30.300 -0.129 0.000 0.938 95 R HN 0.581 nan 8.270 nan 0.000 0.472 96 I N 1.010 121.429 120.570 -0.252 0.000 2.967 96 I HA 0.104 4.270 4.170 -0.007 0.000 0.284 96 I C -0.697 175.340 176.117 -0.133 0.000 1.145 96 I CA -0.216 60.954 61.300 -0.218 0.000 1.704 96 I CB -0.561 37.257 38.000 -0.304 0.000 1.385 96 I HN 0.094 nan 8.210 nan 0.000 0.673 97 Q N 0.000 119.740 119.800 -0.100 0.000 2.315 97 Q HA 0.000 4.336 4.340 -0.007 0.000 0.214 97 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 97 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481