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_E 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 0.000 177.575 177.584 -0.015 0.000 1.274 46 A CA 0.000 52.039 52.037 0.004 0.000 0.836 46 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 47 T N -1.022 113.526 114.554 -0.011 0.000 2.990 47 T HA 0.118 4.468 4.350 -0.000 0.000 0.250 47 T C 1.460 176.147 174.700 -0.022 0.000 1.041 47 T CA 1.016 63.103 62.100 -0.022 0.000 1.010 47 T CB -0.119 68.737 68.868 -0.020 0.000 1.003 47 T HN 0.600 nan 8.240 nan 0.000 0.499 48 E N 1.630 121.825 120.200 -0.009 0.000 2.107 48 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 48 E C 2.143 178.737 176.600 -0.010 0.000 0.982 48 E CA 0.638 57.033 56.400 -0.008 0.000 0.809 48 E CB -0.652 29.051 29.700 0.005 0.000 0.756 48 E HN 0.345 nan 8.360 nan 0.000 0.459 49 L N 1.671 122.895 121.223 0.003 0.000 2.010 49 L HA -0.264 4.076 4.340 -0.000 0.000 0.219 49 L C 2.370 179.199 176.870 -0.068 0.000 1.077 49 L CA 1.821 56.661 54.840 0.000 0.000 0.773 49 L CB -0.657 41.405 42.059 0.004 0.000 0.892 49 L HN 0.133 nan 8.230 nan 0.000 0.436 50 V N 0.447 120.317 119.914 -0.073 0.000 2.317 50 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 50 V C 2.432 178.467 176.094 -0.097 0.000 1.065 50 V CA 2.250 64.494 62.300 -0.093 0.000 1.049 50 V CB -0.987 30.794 31.823 -0.069 0.000 0.651 50 V HN 0.596 nan 8.190 nan 0.000 0.450 51 N N -0.249 118.408 118.700 -0.072 0.000 2.244 51 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 51 N C 1.882 177.350 175.510 -0.072 0.000 1.016 51 N CA 1.189 54.197 53.050 -0.070 0.000 0.866 51 N CB -0.181 38.273 38.487 -0.054 0.000 0.980 51 N HN 0.516 nan 8.380 nan 0.000 0.430 52 K N 0.682 121.042 120.400 -0.066 0.000 2.103 52 K HA 0.120 4.440 4.320 -0.000 0.000 0.204 52 K C 2.079 178.598 176.600 -0.135 0.000 1.052 52 K CA 0.480 56.738 56.287 -0.049 0.000 0.945 52 K CB 0.068 32.580 32.500 0.020 0.000 0.722 52 K HN 0.089 nan 8.250 nan 0.000 0.443 53 I N 0.487 120.871 120.570 -0.310 0.000 2.179 53 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 53 I C 2.125 178.120 176.117 -0.203 0.000 1.088 53 I CA 1.083 62.076 61.300 -0.512 0.000 1.357 53 I CB -0.334 37.317 38.000 -0.583 0.000 1.051 53 I HN 0.076 nan 8.210 nan 0.000 0.409 54 S N 0.390 116.014 115.700 -0.127 0.000 2.365 54 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 54 S C 1.886 176.500 174.600 0.024 0.000 1.039 54 S CA 1.618 59.793 58.200 -0.041 0.000 1.033 54 S CB -0.368 62.795 63.200 -0.061 0.000 0.887 54 S HN 0.465 nan 8.310 nan 0.000 0.447 55 E N 0.991 121.186 120.200 -0.007 0.000 2.031 55 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 55 E C 2.074 178.747 176.600 0.121 0.000 0.994 55 E CA 0.903 57.328 56.400 0.043 0.000 0.800 55 E CB -0.235 29.471 29.700 0.009 0.000 0.752 55 E HN 0.406 nan 8.360 nan 0.000 0.447 56 N N 0.515 119.265 118.700 0.082 0.000 2.069 56 N HA -0.145 4.595 4.740 -0.000 0.000 0.191 56 N C 1.979 177.565 175.510 0.126 0.000 1.031 56 N CA 1.186 54.309 53.050 0.122 0.000 0.852 56 N CB -0.365 38.226 38.487 0.172 0.000 1.018 56 N HN 0.222 nan 8.380 nan 0.000 0.423 57 c N 0.166 118.824 118.600 0.097 0.000 2.450 57 c HA -0.004 4.566 4.570 -0.000 0.000 0.279 57 c C 2.504 176.665 174.090 0.119 0.000 1.335 57 c CA -0.343 56.041 56.329 0.092 0.000 1.749 57 c CB -1.472 41.070 42.510 0.053 0.000 1.963 57 c HN 0.349 nan 8.230 nan 0.000 0.501 58 F N 2.269 122.232 119.950 0.021 0.000 2.075 58 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 58 F C 2.395 178.242 175.800 0.078 0.000 1.113 58 F CA 1.945 59.970 58.000 0.042 0.000 1.218 58 F CB -0.455 38.552 39.000 0.011 0.000 0.984 58 F HN 0.292 nan 8.300 nan 0.000 0.472 59 E N 0.022 120.356 120.200 0.224 0.000 2.118 59 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 59 E C 1.891 178.505 176.600 0.024 0.000 0.992 59 E CA 1.578 58.056 56.400 0.129 0.000 0.804 59 E CB -0.214 29.578 29.700 0.153 0.000 0.741 59 E HN 0.523 nan 8.360 nan 0.000 0.458 60 K N -0.630 119.785 120.400 0.025 0.000 2.356 60 K HA 0.113 4.433 4.320 -0.000 0.000 0.195 60 K C 1.560 178.145 176.600 -0.026 0.000 1.037 60 K CA 0.269 56.561 56.287 0.008 0.000 1.014 60 K CB 0.564 33.087 32.500 0.037 0.000 0.815 60 K HN 0.117 nan 8.250 nan 0.000 0.507 61 c N 0.507 119.074 118.600 -0.056 0.000 3.230 61 c HA 0.374 4.944 4.570 -0.000 0.000 0.300 61 c C 0.465 174.480 174.090 -0.125 0.000 1.292 61 c CA -0.426 55.863 56.329 -0.067 0.000 1.707 61 c CB -0.002 42.487 42.510 -0.036 0.000 2.181 61 c HN 0.196 nan 8.230 nan 0.000 0.655 62 L N 0.161 121.252 121.223 -0.220 0.000 2.388 62 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 62 L C -0.535 176.141 176.870 -0.324 0.000 0.998 62 L CA 0.197 54.869 54.840 -0.280 0.000 0.817 62 L CB 2.283 44.101 42.059 -0.400 0.000 1.338 62 L HN -0.039 nan 8.230 nan 0.000 0.414 63 T N -0.448 113.819 114.554 -0.478 0.000 2.900 63 T HA 0.209 4.559 4.350 -0.000 0.000 0.303 63 T C -0.539 173.390 174.700 -1.284 0.000 1.142 63 T CA -0.548 61.142 62.100 -0.682 0.000 1.007 63 T CB 1.959 70.626 68.868 -0.336 0.000 1.156 63 T HN 0.547 nan 8.240 nan 0.000 0.490 64 S N 2.627 117.552 115.700 -1.291 0.000 2.573 64 S HA 0.059 4.529 4.470 -0.000 0.000 0.297 64 S C -1.174 173.185 174.600 -0.402 0.000 1.280 64 S CA -0.669 57.053 58.200 -0.797 0.000 1.061 64 S CB 0.131 63.211 63.200 -0.200 0.000 0.812 64 S HN 0.564 nan 8.310 nan 0.000 0.500 65 P HA 0.170 nan 4.420 nan 0.000 0.256 65 P C -0.619 176.749 177.300 0.113 0.000 1.384 65 P CA -0.148 62.938 63.100 -0.023 0.000 0.879 65 P CB -0.548 31.164 31.700 0.019 0.000 1.403 66 Y N -1.336 118.964 120.300 0.000 0.000 3.389 66 Y HA -0.277 4.273 4.550 -0.000 0.000 0.213 66 Y C 1.709 177.617 175.900 0.012 0.000 1.272 66 Y CA 0.126 58.227 58.100 0.002 0.000 1.444 66 Y CB -2.580 35.919 38.460 0.066 0.000 1.445 66 Y HN 0.200 nan 8.280 nan 0.000 0.583 67 A N -1.030 121.832 122.820 0.070 0.000 1.855 67 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 67 A C 1.294 178.903 177.584 0.042 0.000 1.195 67 A CA 1.518 53.587 52.037 0.053 0.000 0.610 67 A CB -0.133 18.880 19.000 0.021 0.000 0.837 67 A HN 0.334 nan 8.150 nan 0.000 0.444 68 T N 1.229 115.792 114.554 0.015 0.000 2.728 68 T HA 0.386 4.736 4.350 -0.000 0.000 0.296 68 T C 0.130 174.838 174.700 0.014 0.000 0.940 68 T CA -0.374 61.731 62.100 0.007 0.000 1.013 68 T CB 0.706 69.566 68.868 -0.012 0.000 0.912 68 T HN 0.430 nan 8.240 nan 0.000 0.484 69 R N 3.098 123.613 120.500 0.024 0.000 2.537 69 R HA 0.130 4.469 4.340 -0.000 0.000 0.280 69 R C -0.051 176.256 176.300 0.011 0.000 1.058 69 R CA -0.041 56.076 56.100 0.027 0.000 1.057 69 R CB 0.220 30.538 30.300 0.030 0.000 0.973 69 R HN 0.481 nan 8.270 nan 0.000 0.438 70 N N 2.968 121.673 118.700 0.009 0.000 2.725 70 N HA 0.090 4.830 4.740 -0.000 0.000 0.248 70 N C -1.128 174.385 175.510 0.005 0.000 1.402 70 N CA -0.402 52.648 53.050 -0.001 0.000 0.766 70 N CB 0.918 39.395 38.487 -0.016 0.000 1.223 70 N HN 0.558 nan 8.380 nan 0.000 0.515 71 D N 0.629 121.034 120.400 0.009 0.000 2.317 71 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 71 D C 1.682 177.988 176.300 0.009 0.000 0.966 71 D CA 0.572 54.579 54.000 0.011 0.000 0.876 71 D CB 0.257 41.064 40.800 0.011 0.000 0.927 71 D HN 0.588 nan 8.370 nan 0.000 0.519 72 A N 0.338 123.162 122.820 0.006 0.000 1.898 72 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 72 A C 2.408 179.996 177.584 0.008 0.000 1.181 72 A CA 1.196 53.236 52.037 0.006 0.000 0.620 72 A CB -1.030 17.972 19.000 0.003 0.000 0.819 72 A HN 0.411 nan 8.150 nan 0.000 0.442 73 c N -0.252 118.351 118.600 0.005 0.000 2.440 73 c HA -0.029 4.541 4.570 -0.000 0.000 0.278 73 c C 2.517 176.617 174.090 0.016 0.000 1.295 73 c CA 0.938 57.271 56.329 0.007 0.000 1.738 73 c CB -1.180 41.329 42.510 -0.003 0.000 1.987 73 c HN 0.556 nan 8.230 nan 0.000 0.492 74 I N 1.311 121.891 120.570 0.016 0.000 2.179 74 I HA -0.119 4.051 4.170 -0.000 0.000 0.242 74 I C 2.216 178.347 176.117 0.023 0.000 1.088 74 I CA 1.764 63.078 61.300 0.023 0.000 1.357 74 I CB -1.650 36.365 38.000 0.024 0.000 1.051 74 I HN 0.364 nan 8.210 nan 0.000 0.409 75 D N 0.841 121.252 120.400 0.018 0.000 2.104 75 D HA -0.202 4.438 4.640 -0.000 0.000 0.194 75 D C 2.285 178.600 176.300 0.025 0.000 0.994 75 D CA 1.222 55.232 54.000 0.017 0.000 0.830 75 D CB -0.299 40.508 40.800 0.012 0.000 0.959 75 D HN 0.448 nan 8.370 nan 0.000 0.452 76 Q N -0.172 119.644 119.800 0.026 0.000 2.030 76 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 76 Q C 2.480 178.510 176.000 0.050 0.000 0.986 76 Q CA 1.310 57.133 55.803 0.033 0.000 0.843 76 Q CB -0.440 28.314 28.738 0.027 0.000 0.904 76 Q HN 0.335 nan 8.270 nan 0.000 0.420 77 c N 0.585 119.217 118.600 0.054 0.000 2.413 77 c HA -0.153 4.417 4.570 -0.000 0.000 0.276 77 c C 2.599 176.758 174.090 0.114 0.000 1.248 77 c CA 0.851 57.230 56.329 0.082 0.000 1.742 77 c CB -1.103 41.450 42.510 0.071 0.000 2.017 77 c HN 0.575 nan 8.230 nan 0.000 0.481 78 L N 2.361 123.627 121.223 0.072 0.000 1.970 78 L HA 0.012 4.352 4.340 -0.000 0.000 0.212 78 L C 2.673 179.607 176.870 0.107 0.000 1.071 78 L CA 2.925 57.805 54.840 0.067 0.000 0.751 78 L CB -1.323 40.746 42.059 0.017 0.000 0.889 78 L HN 0.363 nan 8.230 nan 0.000 0.432 79 A N -0.508 122.356 122.820 0.073 0.000 1.873 79 A HA -0.340 3.980 4.320 -0.000 0.000 0.218 79 A C 2.473 180.112 177.584 0.092 0.000 1.193 79 A CA 2.446 54.524 52.037 0.068 0.000 0.629 79 A CB -0.844 18.183 19.000 0.045 0.000 0.826 79 A HN 0.538 nan 8.150 nan 0.000 0.447 80 K N -2.150 118.307 120.400 0.095 0.000 2.103 80 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 80 K C 1.867 178.537 176.600 0.117 0.000 1.048 80 K CA 1.734 58.075 56.287 0.090 0.000 0.930 80 K CB -0.345 32.204 32.500 0.082 0.000 0.716 80 K HN 0.622 nan 8.250 nan 0.000 0.444 81 Y N 0.182 120.513 120.300 0.051 0.000 2.163 81 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 81 Y C 1.937 177.900 175.900 0.106 0.000 1.136 81 Y CA 1.461 59.605 58.100 0.074 0.000 1.147 81 Y CB 0.143 38.640 38.460 0.061 0.000 0.987 81 Y HN 0.028 nan 8.280 nan 0.000 0.509 82 M N -0.160 119.599 119.600 0.266 0.000 2.175 82 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 82 M C 2.030 178.427 176.300 0.163 0.000 1.063 82 M CA 1.516 56.927 55.300 0.185 0.000 1.119 82 M CB -1.070 31.577 32.600 0.078 0.000 1.377 82 M HN 0.276 nan 8.290 nan 0.000 0.415 83 R N -0.377 120.189 120.500 0.111 0.000 2.120 83 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 83 R C 2.411 178.754 176.300 0.072 0.000 1.123 83 R CA 1.474 57.626 56.100 0.086 0.000 0.975 83 R CB -0.345 29.989 30.300 0.057 0.000 0.866 83 R HN 0.310 nan 8.270 nan 0.000 0.446 84 S N 0.039 115.755 115.700 0.027 0.000 2.368 84 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 84 S C 1.325 175.915 174.600 -0.017 0.000 1.029 84 S CA 0.882 59.054 58.200 -0.047 0.000 0.988 84 S CB -0.247 62.846 63.200 -0.179 0.000 0.838 84 S HN 0.461 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 -0.148 4.512 4.660 0.000 0.000 0.311 85 W C 1.890 178.385 176.519 -0.041 0.000 1.213 85 W CA 1.664 58.951 57.345 -0.098 0.000 1.274 85 W CB -0.652 28.794 29.460 -0.023 0.000 1.148 85 W HN 0.337 nan 8.180 nan 0.000 0.498 86 N N -0.669 118.259 118.700 0.381 0.000 2.069 86 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 86 N C 1.537 177.089 175.510 0.070 0.000 1.031 86 N CA 2.099 55.306 53.050 0.261 0.000 0.852 86 N CB -0.556 38.056 38.487 0.208 0.000 1.018 86 N HN -0.034 nan 8.380 nan 0.000 0.423 87 V N 1.186 121.119 119.914 0.032 0.000 2.407 87 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 87 V C 2.002 178.066 176.094 -0.050 0.000 1.055 87 V CA 1.401 63.697 62.300 -0.007 0.000 1.049 87 V CB -0.386 31.431 31.823 -0.011 0.000 0.662 87 V HN 0.294 nan 8.190 nan 0.000 0.455 88 I N 0.647 121.151 120.570 -0.111 0.000 2.286 88 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 88 I C 2.717 178.729 176.117 -0.174 0.000 1.104 88 I CA 1.648 62.851 61.300 -0.161 0.000 1.397 88 I CB -0.391 37.460 38.000 -0.248 0.000 1.072 88 I HN 0.450 nan 8.210 nan 0.000 0.417 89 S N 1.078 116.602 115.700 -0.293 0.000 2.382 89 S HA -0.276 4.194 4.470 -0.000 0.000 0.228 89 S C 2.075 176.652 174.600 -0.039 0.000 1.027 89 S CA 1.556 59.610 58.200 -0.243 0.000 0.991 89 S CB -0.375 62.574 63.200 -0.419 0.000 0.823 89 S HN 0.440 nan 8.310 nan 0.000 0.469 90 K N 1.699 122.083 120.400 -0.027 0.000 2.002 90 K HA 0.041 4.361 4.320 -0.000 0.000 0.209 90 K C 2.332 178.933 176.600 0.002 0.000 1.048 90 K CA 1.306 57.595 56.287 0.002 0.000 0.930 90 K CB -0.902 31.604 32.500 0.010 0.000 0.714 90 K HN 0.388 nan 8.250 nan 0.000 0.438 91 A N 0.328 123.149 122.820 0.000 0.000 1.908 91 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 91 A C 2.168 179.767 177.584 0.025 0.000 1.181 91 A CA 1.642 53.682 52.037 0.005 0.000 0.627 91 A CB -1.067 17.934 19.000 0.001 0.000 0.818 91 A HN 0.635 nan 8.150 nan 0.000 0.445 92 Y N 0.343 120.588 120.300 -0.093 0.000 2.114 92 Y HA -0.172 4.377 4.550 -0.000 0.000 0.284 92 Y C 2.038 177.897 175.900 -0.069 0.000 1.143 92 Y CA 1.780 59.825 58.100 -0.091 0.000 1.135 92 Y CB -0.324 38.058 38.460 -0.131 0.000 0.980 92 Y HN 0.263 nan 8.280 nan 0.000 0.499 93 I N -0.763 119.745 120.570 -0.104 0.000 2.315 93 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 93 I C 2.138 178.167 176.117 -0.147 0.000 1.117 93 I CA 1.514 62.714 61.300 -0.165 0.000 1.404 93 I CB -0.454 37.521 38.000 -0.041 0.000 1.071 93 I HN 0.097 nan 8.210 nan 0.000 0.419 94 S N 0.132 115.776 115.700 -0.093 0.000 2.537 94 S HA -0.064 4.406 4.470 -0.000 0.000 0.240 94 S C 1.945 176.489 174.600 -0.094 0.000 0.981 94 S CA 0.750 58.906 58.200 -0.073 0.000 0.948 94 S CB -0.192 62.983 63.200 -0.043 0.000 0.759 94 S HN 0.327 nan 8.310 nan 0.000 0.531 95 R N 1.350 121.761 120.500 -0.148 0.000 2.225 95 R HA 0.241 4.580 4.340 -0.000 0.000 0.194 95 R C 1.358 177.547 176.300 -0.185 0.000 0.957 95 R CA 0.308 56.318 56.100 -0.150 0.000 1.042 95 R CB -0.085 30.123 30.300 -0.153 0.000 1.004 95 R HN 0.565 nan 8.270 nan 0.000 0.509 96 I N 1.253 121.664 120.570 -0.264 0.000 3.525 96 I HA 0.119 4.289 4.170 -0.000 0.000 0.311 96 I C -0.792 175.245 176.117 -0.133 0.000 1.329 96 I CA -0.461 60.708 61.300 -0.219 0.000 1.382 96 I CB -0.401 37.420 38.000 -0.299 0.000 1.328 96 I HN -0.073 nan 8.210 nan 0.000 0.493 97 Q N 0.000 119.738 119.800 -0.103 0.000 2.315 97 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 97 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 97 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481