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_G 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 0.000 177.577 177.584 -0.011 0.000 1.274 46 A CA 0.000 52.038 52.037 0.002 0.000 0.836 46 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 47 T N -0.151 114.396 114.554 -0.012 0.000 3.037 47 T HA 0.113 4.464 4.350 0.000 0.000 0.251 47 T C 1.405 176.092 174.700 -0.022 0.000 1.079 47 T CA 1.260 63.347 62.100 -0.022 0.000 1.067 47 T CB -0.131 68.723 68.868 -0.022 0.000 0.948 47 T HN 0.690 nan 8.240 nan 0.000 0.496 48 E N 1.272 121.466 120.200 -0.009 0.000 2.150 48 E HA -0.113 4.237 4.350 0.000 0.000 0.193 48 E C 2.137 178.734 176.600 -0.005 0.000 0.985 48 E CA 0.810 57.207 56.400 -0.005 0.000 0.814 48 E CB -0.561 29.144 29.700 0.009 0.000 0.752 48 E HN 0.446 nan 8.360 nan 0.000 0.466 49 L N 1.713 122.938 121.223 0.003 0.000 1.989 49 L HA -0.188 4.152 4.340 0.000 0.000 0.211 49 L C 2.444 179.271 176.870 -0.072 0.000 1.071 49 L CA 1.529 56.368 54.840 -0.002 0.000 0.749 49 L CB -0.543 41.517 42.059 0.002 0.000 0.890 49 L HN 0.026 nan 8.230 nan 0.000 0.431 50 V N 0.624 120.492 119.914 -0.077 0.000 2.324 50 V HA -0.352 3.768 4.120 0.000 0.000 0.250 50 V C 2.435 178.469 176.094 -0.101 0.000 1.060 50 V CA 2.157 64.399 62.300 -0.098 0.000 1.042 50 V CB -0.981 30.798 31.823 -0.073 0.000 0.650 50 V HN 0.575 nan 8.190 nan 0.000 0.450 51 N N -0.151 118.503 118.700 -0.075 0.000 2.188 51 N HA -0.137 4.603 4.740 0.000 0.000 0.184 51 N C 1.888 177.353 175.510 -0.074 0.000 1.018 51 N CA 1.222 54.228 53.050 -0.072 0.000 0.858 51 N CB -0.193 38.260 38.487 -0.056 0.000 0.989 51 N HN 0.508 nan 8.380 nan 0.000 0.426 52 K N 0.707 121.066 120.400 -0.068 0.000 2.103 52 K HA 0.104 4.425 4.320 0.000 0.000 0.204 52 K C 2.091 178.612 176.600 -0.131 0.000 1.052 52 K CA 0.524 56.783 56.287 -0.047 0.000 0.945 52 K CB 0.038 32.551 32.500 0.022 0.000 0.722 52 K HN 0.096 nan 8.250 nan 0.000 0.443 53 I N 0.491 120.875 120.570 -0.310 0.000 2.179 53 I HA -0.309 3.861 4.170 0.000 0.000 0.242 53 I C 2.131 178.128 176.117 -0.201 0.000 1.088 53 I CA 1.111 62.105 61.300 -0.510 0.000 1.357 53 I CB -0.334 37.312 38.000 -0.590 0.000 1.051 53 I HN 0.078 nan 8.210 nan 0.000 0.409 54 S N 0.364 115.987 115.700 -0.128 0.000 2.365 54 S HA -0.237 4.233 4.470 0.000 0.000 0.225 54 S C 1.882 176.494 174.600 0.019 0.000 1.039 54 S CA 1.559 59.732 58.200 -0.045 0.000 1.033 54 S CB -0.356 62.804 63.200 -0.067 0.000 0.887 54 S HN 0.464 nan 8.310 nan 0.000 0.447 55 E N 1.065 121.258 120.200 -0.010 0.000 2.031 55 E HA -0.131 4.219 4.350 0.000 0.000 0.193 55 E C 2.061 178.733 176.600 0.120 0.000 0.994 55 E CA 0.902 57.327 56.400 0.041 0.000 0.800 55 E CB -0.236 29.470 29.700 0.011 0.000 0.752 55 E HN 0.405 nan 8.360 nan 0.000 0.447 56 N N 0.511 119.262 118.700 0.085 0.000 2.069 56 N HA -0.146 4.594 4.740 0.000 0.000 0.191 56 N C 1.975 177.562 175.510 0.128 0.000 1.031 56 N CA 1.210 54.336 53.050 0.126 0.000 0.852 56 N CB -0.355 38.244 38.487 0.186 0.000 1.018 56 N HN 0.224 nan 8.380 nan 0.000 0.423 57 c N 0.130 118.790 118.600 0.100 0.000 2.446 57 c HA 0.003 4.574 4.570 0.000 0.000 0.279 57 c C 2.499 176.659 174.090 0.117 0.000 1.366 57 c CA -0.372 56.013 56.329 0.093 0.000 1.763 57 c CB -1.475 41.068 42.510 0.055 0.000 1.929 57 c HN 0.348 nan 8.230 nan 0.000 0.509 58 F N 2.295 122.252 119.950 0.011 0.000 2.102 58 F HA -0.154 4.374 4.527 0.000 0.000 0.298 58 F C 2.379 178.214 175.800 0.059 0.000 1.105 58 F CA 1.899 59.913 58.000 0.022 0.000 1.239 58 F CB -0.437 38.556 39.000 -0.012 0.000 0.991 58 F HN 0.293 nan 8.300 nan 0.000 0.474 59 E N 0.006 120.326 120.200 0.200 0.000 2.160 59 E HA -0.230 4.120 4.350 0.000 0.000 0.195 59 E C 1.874 178.486 176.600 0.020 0.000 0.991 59 E CA 1.486 57.953 56.400 0.112 0.000 0.810 59 E CB -0.195 29.591 29.700 0.144 0.000 0.742 59 E HN 0.521 nan 8.360 nan 0.000 0.466 60 K N -0.594 119.820 120.400 0.023 0.000 2.352 60 K HA 0.115 4.435 4.320 0.000 0.000 0.194 60 K C 1.619 178.207 176.600 -0.020 0.000 1.038 60 K CA 0.271 56.564 56.287 0.010 0.000 1.023 60 K CB 0.549 33.072 32.500 0.038 0.000 0.840 60 K HN 0.114 nan 8.250 nan 0.000 0.519 61 c N 0.493 119.063 118.600 -0.050 0.000 3.019 61 c HA 0.352 4.922 4.570 0.000 0.000 0.295 61 c C 0.488 174.514 174.090 -0.106 0.000 1.256 61 c CA -0.398 55.896 56.329 -0.058 0.000 1.706 61 c CB 0.067 42.559 42.510 -0.031 0.000 2.153 61 c HN 0.197 nan 8.230 nan 0.000 0.618 62 L N 0.785 121.891 121.223 -0.195 0.000 2.385 62 L HA 0.540 4.880 4.340 0.000 0.000 0.273 62 L C -0.695 176.052 176.870 -0.205 0.000 0.990 62 L CA 0.302 55.010 54.840 -0.219 0.000 0.821 62 L CB 2.102 43.942 42.059 -0.365 0.000 1.279 62 L HN 0.010 nan 8.230 nan 0.000 0.412 63 T N -0.118 114.270 114.554 -0.277 0.000 2.912 63 T HA 0.214 4.564 4.350 0.000 0.000 0.299 63 T C -0.308 173.895 174.700 -0.829 0.000 1.052 63 T CA -0.583 61.258 62.100 -0.433 0.000 0.996 63 T CB 1.900 70.634 68.868 -0.223 0.000 1.070 63 T HN 0.542 nan 8.240 nan 0.000 0.465 64 S N 2.919 117.930 115.700 -1.148 0.000 2.643 64 S HA 0.014 4.484 4.470 0.000 0.000 0.310 64 S C -0.843 173.502 174.600 -0.425 0.000 1.253 64 S CA -0.650 57.003 58.200 -0.912 0.000 1.047 64 S CB 0.083 63.051 63.200 -0.387 0.000 0.767 64 S HN 0.600 nan 8.310 nan 0.000 0.498 65 P HA 0.090 nan 4.420 nan 0.000 0.249 65 P C -0.338 176.917 177.300 -0.074 0.000 1.241 65 P CA 0.092 63.096 63.100 -0.161 0.000 0.781 65 P CB -0.531 31.139 31.700 -0.050 0.000 1.088 66 Y N -1.682 118.612 120.300 -0.010 0.000 3.589 66 Y HA -0.294 4.256 4.550 0.000 0.000 0.218 66 Y C 1.763 177.666 175.900 0.005 0.000 1.234 66 Y CA -0.107 57.989 58.100 -0.007 0.000 1.576 66 Y CB -2.509 35.981 38.460 0.051 0.000 1.487 66 Y HN 0.161 nan 8.280 nan 0.000 0.616 67 A N -0.686 122.164 122.820 0.050 0.000 1.832 67 A HA 0.007 4.327 4.320 0.000 0.000 0.214 67 A C 1.357 178.965 177.584 0.039 0.000 1.204 67 A CA 1.723 53.784 52.037 0.040 0.000 0.606 67 A CB -0.342 18.659 19.000 0.002 0.000 0.849 67 A HN 0.351 nan 8.150 nan 0.000 0.445 68 T N -0.270 114.295 114.554 0.017 0.000 2.922 68 T HA 0.495 4.845 4.350 0.000 0.000 0.285 68 T C 0.014 174.728 174.700 0.024 0.000 1.005 68 T CA -0.473 61.636 62.100 0.014 0.000 1.061 68 T CB 1.361 70.227 68.868 -0.003 0.000 1.007 68 T HN 0.369 nan 8.240 nan 0.000 0.502 69 R N 2.072 122.586 120.500 0.023 0.000 2.239 69 R HA 0.264 4.604 4.340 0.000 0.000 0.332 69 R C -0.398 175.912 176.300 0.016 0.000 0.988 69 R CA -0.492 55.625 56.100 0.029 0.000 0.859 69 R CB 0.055 30.374 30.300 0.031 0.000 1.148 69 R HN 0.425 nan 8.270 nan 0.000 0.482 70 N N 3.279 121.986 118.700 0.011 0.000 3.322 70 N HA 0.028 4.768 4.740 0.000 0.000 0.290 70 N C -0.271 175.243 175.510 0.007 0.000 1.297 70 N CA -0.169 52.882 53.050 0.002 0.000 1.167 70 N CB 0.566 39.047 38.487 -0.012 0.000 1.434 70 N HN 0.576 nan 8.380 nan 0.000 0.526 71 D N 0.603 121.010 120.400 0.011 0.000 2.182 71 D HA -0.133 4.507 4.640 0.000 0.000 0.201 71 D C 1.558 177.864 176.300 0.010 0.000 0.986 71 D CA 0.968 54.975 54.000 0.012 0.000 0.847 71 D CB 0.119 40.925 40.800 0.011 0.000 0.942 71 D HN 0.586 nan 8.370 nan 0.000 0.467 72 A N 0.322 123.146 122.820 0.007 0.000 1.902 72 A HA -0.192 4.129 4.320 0.000 0.000 0.217 72 A C 2.520 180.110 177.584 0.010 0.000 1.181 72 A CA 1.464 53.505 52.037 0.007 0.000 0.623 72 A CB -1.071 17.932 19.000 0.005 0.000 0.818 72 A HN 0.424 nan 8.150 nan 0.000 0.443 73 c N -0.321 118.284 118.600 0.008 0.000 2.440 73 c HA -0.031 4.539 4.570 0.000 0.000 0.278 73 c C 2.516 176.616 174.090 0.018 0.000 1.295 73 c CA 0.943 57.278 56.329 0.010 0.000 1.738 73 c CB -1.177 41.333 42.510 0.001 0.000 1.987 73 c HN 0.560 nan 8.230 nan 0.000 0.492 74 I N 1.319 121.899 120.570 0.017 0.000 2.179 74 I HA -0.117 4.053 4.170 0.000 0.000 0.242 74 I C 2.213 178.344 176.117 0.023 0.000 1.088 74 I CA 1.760 63.074 61.300 0.023 0.000 1.357 74 I CB -1.640 36.374 38.000 0.023 0.000 1.051 74 I HN 0.367 nan 8.210 nan 0.000 0.409 75 D N 0.827 121.238 120.400 0.018 0.000 2.104 75 D HA -0.203 4.438 4.640 0.000 0.000 0.194 75 D C 2.278 178.593 176.300 0.025 0.000 0.994 75 D CA 1.209 55.219 54.000 0.017 0.000 0.830 75 D CB -0.302 40.506 40.800 0.012 0.000 0.959 75 D HN 0.449 nan 8.370 nan 0.000 0.452 76 Q N -0.165 119.651 119.800 0.027 0.000 2.030 76 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 76 Q C 2.480 178.510 176.000 0.051 0.000 0.986 76 Q CA 1.282 57.105 55.803 0.033 0.000 0.843 76 Q CB -0.439 28.315 28.738 0.028 0.000 0.904 76 Q HN 0.335 nan 8.270 nan 0.000 0.420 77 c N 0.601 119.234 118.600 0.054 0.000 2.413 77 c HA -0.164 4.406 4.570 0.000 0.000 0.276 77 c C 2.614 176.774 174.090 0.116 0.000 1.248 77 c CA 0.908 57.287 56.329 0.083 0.000 1.742 77 c CB -1.111 41.442 42.510 0.071 0.000 2.017 77 c HN 0.576 nan 8.230 nan 0.000 0.481 78 L N 2.299 123.566 121.223 0.073 0.000 1.970 78 L HA 0.000 4.341 4.340 0.000 0.000 0.212 78 L C 2.672 179.605 176.870 0.105 0.000 1.071 78 L CA 2.935 57.816 54.840 0.067 0.000 0.751 78 L CB -1.285 40.783 42.059 0.015 0.000 0.889 78 L HN 0.371 nan 8.230 nan 0.000 0.432 79 A N -0.557 122.306 122.820 0.072 0.000 1.873 79 A HA -0.332 3.988 4.320 0.000 0.000 0.218 79 A C 2.468 180.106 177.584 0.091 0.000 1.193 79 A CA 2.402 54.479 52.037 0.067 0.000 0.629 79 A CB -0.823 18.204 19.000 0.044 0.000 0.826 79 A HN 0.532 nan 8.150 nan 0.000 0.447 80 K N -2.103 118.353 120.400 0.094 0.000 2.103 80 K HA -0.192 4.128 4.320 0.000 0.000 0.207 80 K C 1.874 178.543 176.600 0.115 0.000 1.048 80 K CA 1.771 58.111 56.287 0.088 0.000 0.930 80 K CB -0.355 32.192 32.500 0.079 0.000 0.716 80 K HN 0.618 nan 8.250 nan 0.000 0.444 81 Y N 0.313 120.643 120.300 0.051 0.000 2.145 81 Y HA -0.234 4.317 4.550 0.000 0.000 0.286 81 Y C 1.970 177.933 175.900 0.105 0.000 1.145 81 Y CA 1.549 59.693 58.100 0.073 0.000 1.148 81 Y CB 0.132 38.628 38.460 0.060 0.000 0.981 81 Y HN 0.030 nan 8.280 nan 0.000 0.507 82 M N -0.264 119.498 119.600 0.269 0.000 2.229 82 M HA -0.161 4.319 4.480 0.000 0.000 0.264 82 M C 2.033 178.431 176.300 0.164 0.000 1.063 82 M CA 1.519 56.931 55.300 0.187 0.000 1.114 82 M CB -0.942 31.705 32.600 0.078 0.000 1.387 82 M HN 0.295 nan 8.290 nan 0.000 0.420 83 R N -0.266 120.301 120.500 0.113 0.000 2.096 83 R HA -0.064 4.276 4.340 0.000 0.000 0.235 83 R C 2.419 178.764 176.300 0.076 0.000 1.127 83 R CA 1.508 57.661 56.100 0.088 0.000 0.968 83 R CB -0.348 29.986 30.300 0.057 0.000 0.861 83 R HN 0.306 nan 8.270 nan 0.000 0.440 84 S N 0.054 115.772 115.700 0.031 0.000 2.383 84 S HA -0.164 4.307 4.470 0.000 0.000 0.227 84 S C 1.331 175.925 174.600 -0.009 0.000 1.026 84 S CA 0.914 59.088 58.200 -0.044 0.000 0.981 84 S CB -0.253 62.840 63.200 -0.177 0.000 0.818 84 S HN 0.461 nan 8.310 nan 0.000 0.472 85 W N 2.666 123.875 121.300 -0.151 0.000 2.335 85 W HA -0.133 4.527 4.660 0.000 0.000 0.311 85 W C 1.887 178.384 176.519 -0.037 0.000 1.213 85 W CA 1.602 58.893 57.345 -0.090 0.000 1.274 85 W CB -0.629 28.823 29.460 -0.012 0.000 1.148 85 W HN 0.335 nan 8.180 nan 0.000 0.498 86 N N -0.679 118.248 118.700 0.377 0.000 2.104 86 N HA -0.226 4.514 4.740 0.000 0.000 0.190 86 N C 1.536 177.091 175.510 0.075 0.000 1.024 86 N CA 2.006 55.213 53.050 0.261 0.000 0.853 86 N CB -0.516 38.096 38.487 0.208 0.000 1.008 86 N HN -0.034 nan 8.380 nan 0.000 0.424 87 V N 1.173 121.109 119.914 0.036 0.000 2.427 87 V HA -0.181 3.939 4.120 0.000 0.000 0.248 87 V C 2.003 178.068 176.094 -0.047 0.000 1.051 87 V CA 1.378 63.676 62.300 -0.004 0.000 1.048 87 V CB -0.375 31.443 31.823 -0.009 0.000 0.666 87 V HN 0.286 nan 8.190 nan 0.000 0.456 88 I N 0.708 121.213 120.570 -0.108 0.000 2.286 88 I HA -0.200 3.970 4.170 0.000 0.000 0.245 88 I C 2.721 178.739 176.117 -0.164 0.000 1.104 88 I CA 1.690 62.896 61.300 -0.157 0.000 1.397 88 I CB -0.396 37.456 38.000 -0.246 0.000 1.072 88 I HN 0.450 nan 8.210 nan 0.000 0.417 89 S N 1.029 116.564 115.700 -0.274 0.000 2.382 89 S HA -0.276 4.194 4.470 0.000 0.000 0.228 89 S C 2.076 176.656 174.600 -0.034 0.000 1.027 89 S CA 1.546 59.608 58.200 -0.229 0.000 0.991 89 S CB -0.383 62.581 63.200 -0.394 0.000 0.823 89 S HN 0.447 nan 8.310 nan 0.000 0.469 90 K N 1.691 122.076 120.400 -0.025 0.000 2.001 90 K HA 0.056 4.377 4.320 0.000 0.000 0.208 90 K C 2.332 178.934 176.600 0.002 0.000 1.048 90 K CA 1.259 57.548 56.287 0.003 0.000 0.932 90 K CB -0.885 31.621 32.500 0.011 0.000 0.715 90 K HN 0.385 nan 8.250 nan 0.000 0.437 91 A N 0.414 123.235 122.820 0.001 0.000 1.908 91 A HA -0.212 4.109 4.320 0.000 0.000 0.218 91 A C 2.167 179.767 177.584 0.026 0.000 1.181 91 A CA 1.667 53.707 52.037 0.006 0.000 0.627 91 A CB -1.095 17.906 19.000 0.002 0.000 0.818 91 A HN 0.630 nan 8.150 nan 0.000 0.445 92 Y N 0.348 120.593 120.300 -0.092 0.000 2.114 92 Y HA -0.186 4.364 4.550 0.000 0.000 0.284 92 Y C 2.060 177.920 175.900 -0.068 0.000 1.143 92 Y CA 1.818 59.864 58.100 -0.090 0.000 1.135 92 Y CB -0.346 38.036 38.460 -0.130 0.000 0.980 92 Y HN 0.266 nan 8.280 nan 0.000 0.499 93 I N -0.809 119.696 120.570 -0.108 0.000 2.315 93 I HA -0.297 3.874 4.170 0.000 0.000 0.248 93 I C 2.225 178.253 176.117 -0.149 0.000 1.117 93 I CA 1.527 62.726 61.300 -0.169 0.000 1.404 93 I CB -0.451 37.525 38.000 -0.041 0.000 1.071 93 I HN 0.115 nan 8.210 nan 0.000 0.419 94 S N 0.097 115.741 115.700 -0.093 0.000 2.474 94 S HA -0.082 4.388 4.470 0.000 0.000 0.235 94 S C 1.929 176.472 174.600 -0.095 0.000 0.997 94 S CA 0.802 58.958 58.200 -0.073 0.000 0.949 94 S CB -0.193 62.981 63.200 -0.042 0.000 0.766 94 S HN 0.313 nan 8.310 nan 0.000 0.517 95 R N 1.567 121.982 120.500 -0.142 0.000 2.334 95 R HA 0.206 4.547 4.340 0.000 0.000 0.216 95 R C 0.631 176.826 176.300 -0.175 0.000 0.905 95 R CA 0.178 56.197 56.100 -0.136 0.000 1.064 95 R CB -0.040 30.190 30.300 -0.117 0.000 1.046 95 R HN 0.516 nan 8.270 nan 0.000 0.508 96 I N 0.820 121.255 120.570 -0.224 0.000 3.261 96 I HA 0.165 4.335 4.170 0.000 0.000 0.341 96 I C -0.137 175.905 176.117 -0.125 0.000 1.355 96 I CA -0.784 60.396 61.300 -0.200 0.000 1.070 96 I CB -0.316 37.511 38.000 -0.290 0.000 1.742 96 I HN -0.041 nan 8.210 nan 0.000 0.498 97 Q N 0.000 119.743 119.800 -0.095 0.000 2.315 97 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 97 Q CA 0.000 55.764 55.803 -0.065 0.000 1.022 97 Q CB 0.000 28.708 28.738 -0.050 0.000 1.108 97 Q HN 0.000 nan 8.270 nan 0.000 0.481