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 3c9a_1_D DATA FIRST_RESID 50 DATA SEQUENCE PTYKcPETFD AWYcLNDAHc FAVKIADLPV YScEcAIGFM GQRcEYKE 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 50 P HA 0.000 nan 4.420 nan 0.000 0.216 50 P C 0.000 177.076 177.300 -0.373 0.000 1.155 50 P CA 0.000 62.963 63.100 -0.228 0.000 0.800 50 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 51 T N -1.076 113.329 114.554 -0.249 0.000 2.913 51 T HA 0.580 4.929 4.350 -0.001 0.000 0.297 51 T C -0.247 174.293 174.700 -0.266 0.000 1.029 51 T CA 0.021 62.055 62.100 -0.110 0.000 1.104 51 T CB 1.347 70.236 68.868 0.035 0.000 0.964 51 T HN 0.030 nan 8.240 nan 0.000 0.532 52 Y N -0.039 120.334 120.300 0.122 0.000 2.509 52 Y HA 0.505 5.055 4.550 -0.001 0.000 0.341 52 Y C 0.652 176.628 175.900 0.127 0.000 1.038 52 Y CA -1.380 56.773 58.100 0.088 0.000 1.089 52 Y CB 1.740 40.217 38.460 0.029 0.000 1.241 52 Y HN 0.723 nan 8.280 nan 0.000 0.468 53 K N 1.353 121.919 120.400 0.276 0.000 2.382 53 K HA 0.272 4.592 4.320 -0.001 0.000 0.275 53 K C -0.808 175.893 176.600 0.168 0.000 1.009 53 K CA -0.272 56.137 56.287 0.203 0.000 0.970 53 K CB 0.321 32.921 32.500 0.166 0.000 0.934 53 K HN 0.747 nan 8.250 nan 0.000 0.479 54 c N 4.881 123.559 118.600 0.131 0.000 2.595 54 c HA 0.310 4.879 4.570 -0.001 0.000 0.384 54 c C -1.944 172.208 174.090 0.103 0.000 1.289 54 c CA -1.261 55.136 56.329 0.113 0.000 2.372 54 c CB -0.153 42.431 42.510 0.122 0.000 2.593 54 c HN 0.761 nan 8.230 nan 0.000 0.639 55 P HA 0.108 nan 4.420 nan 0.000 0.272 55 P C 0.610 178.003 177.300 0.155 0.000 1.230 55 P CA -0.008 63.162 63.100 0.117 0.000 0.788 55 P CB 0.327 32.104 31.700 0.129 0.000 0.949 56 E N 0.740 121.008 120.200 0.114 0.000 2.086 56 E HA -0.250 4.099 4.350 -0.001 0.000 0.200 56 E C 1.033 177.690 176.600 0.096 0.000 1.012 56 E CA 2.228 58.680 56.400 0.087 0.000 0.812 56 E CB -0.415 29.324 29.700 0.065 0.000 0.743 56 E HN 0.404 nan 8.360 nan 0.000 0.453 57 T N -0.186 114.447 114.554 0.131 0.000 2.904 57 T HA -0.068 4.282 4.350 -0.001 0.000 0.267 57 T C 1.393 176.137 174.700 0.072 0.000 1.059 57 T CA 1.095 63.274 62.100 0.132 0.000 1.137 57 T CB -0.359 68.561 68.868 0.086 0.000 0.879 57 T HN 0.170 nan 8.240 nan 0.000 0.467 58 F N 1.749 121.683 119.950 -0.027 0.000 2.102 58 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 58 F C 2.425 178.229 175.800 0.006 0.000 1.105 58 F CA 1.121 59.071 58.000 -0.084 0.000 1.239 58 F CB -0.377 38.436 39.000 -0.311 0.000 0.991 58 F HN 0.060 nan 8.300 nan 0.000 0.474 59 D N -0.047 120.455 120.400 0.170 0.000 2.123 59 D HA -0.181 4.459 4.640 -0.001 0.000 0.196 59 D C 2.209 178.491 176.300 -0.031 0.000 0.992 59 D CA 1.436 55.478 54.000 0.070 0.000 0.833 59 D CB -0.340 40.493 40.800 0.054 0.000 0.954 59 D HN 0.202 nan 8.370 nan 0.000 0.455 60 A N -1.201 121.555 122.820 -0.107 0.000 1.929 60 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 60 A C 1.688 178.921 177.584 -0.584 0.000 1.176 60 A CA 1.100 52.895 52.037 -0.403 0.000 0.628 60 A CB -0.669 18.033 19.000 -0.497 0.000 0.816 60 A HN 0.408 nan 8.150 nan 0.000 0.444 61 W N -4.169 117.105 121.300 -0.044 0.000 2.773 61 W HA 0.247 4.906 4.660 -0.001 0.000 0.297 61 W C 1.716 178.209 176.519 -0.043 0.000 1.050 61 W CA -0.104 57.200 57.345 -0.068 0.000 1.467 61 W CB 0.003 29.395 29.460 -0.113 0.000 0.977 61 W HN 0.362 nan 8.180 nan 0.000 0.573 62 Y N 1.115 121.424 120.300 0.015 0.000 2.130 62 Y HA 0.034 4.584 4.550 -0.001 0.000 0.287 62 Y C 1.171 177.064 175.900 -0.010 0.000 1.124 62 Y CA 0.469 58.551 58.100 -0.031 0.000 1.118 62 Y CB -0.604 37.848 38.460 -0.014 0.000 0.994 62 Y HN -0.323 nan 8.280 nan 0.000 0.497 63 c N 2.864 121.402 118.600 -0.102 0.000 2.435 63 c HA 0.468 5.037 4.570 -0.001 0.000 0.375 63 c C 0.264 174.250 174.090 -0.174 0.000 1.281 63 c CA -1.217 54.982 56.329 -0.217 0.000 1.963 63 c CB -0.860 41.601 42.510 -0.083 0.000 2.490 63 c HN 0.288 nan 8.230 nan 0.000 0.557 64 L N 2.614 123.700 121.223 -0.228 0.000 2.400 64 L HA 0.433 4.772 4.340 -0.001 0.000 0.264 64 L C 0.747 177.430 176.870 -0.311 0.000 1.061 64 L CA -0.419 54.283 54.840 -0.229 0.000 0.799 64 L CB 0.388 42.303 42.059 -0.239 0.000 1.240 64 L HN 0.830 nan 8.230 nan 0.000 0.461 65 N N 0.896 119.389 118.700 -0.345 0.000 2.740 65 N HA -0.211 4.528 4.740 -0.001 0.000 0.248 65 N C -0.868 174.403 175.510 -0.398 0.000 1.062 65 N CA 0.600 53.328 53.050 -0.536 0.000 0.704 65 N CB -0.977 36.760 38.487 -1.251 0.000 0.968 65 N HN 0.720 nan 8.380 nan 0.000 0.547 66 D N -3.513 116.764 120.400 -0.205 0.000 2.983 66 D HA -0.237 4.402 4.640 -0.001 0.000 0.225 66 D C 0.601 176.872 176.300 -0.048 0.000 1.174 66 D CA 1.405 55.347 54.000 -0.097 0.000 0.831 66 D CB -1.384 39.384 40.800 -0.054 0.000 1.104 66 D HN 0.741 nan 8.370 nan 0.000 0.421 67 A N -0.026 122.746 122.820 -0.080 0.000 2.386 67 A HA 0.327 4.646 4.320 -0.001 0.000 0.246 67 A C 0.251 177.904 177.584 0.115 0.000 1.089 67 A CA 0.138 52.187 52.037 0.021 0.000 0.790 67 A CB 0.376 19.366 19.000 -0.018 0.000 1.042 67 A HN 0.328 nan 8.150 nan 0.000 0.497 68 H N -0.305 118.822 119.070 0.094 0.000 2.488 68 H HA 0.419 4.975 4.556 -0.001 0.000 0.322 68 H C -0.289 175.199 175.328 0.266 0.000 1.078 68 H CA -0.501 55.634 56.048 0.145 0.000 1.260 68 H CB 0.943 30.784 29.762 0.131 0.000 1.425 68 H HN 0.754 nan 8.280 nan 0.000 0.471 69 c N 7.579 126.041 118.600 -0.231 0.000 2.536 69 c HA 0.615 5.184 4.570 -0.001 0.000 0.396 69 c C -0.869 173.142 174.090 -0.131 0.000 1.279 69 c CA -0.186 56.103 56.329 -0.065 0.000 2.148 69 c CB -2.103 40.446 42.510 0.065 0.000 2.584 69 c HN 0.735 nan 8.230 nan 0.000 0.579 70 F N 3.192 123.111 119.950 -0.052 0.000 2.713 70 F HA 0.789 5.316 4.527 -0.001 0.000 0.311 70 F C -0.683 175.171 175.800 0.091 0.000 1.141 70 F CA -0.922 57.084 58.000 0.010 0.000 0.939 70 F CB 0.793 39.825 39.000 0.053 0.000 1.325 70 F HN 0.753 nan 8.300 nan 0.000 0.453 71 A N 1.354 124.249 122.820 0.126 0.000 2.365 71 A HA 0.833 5.153 4.320 -0.001 0.000 0.318 71 A C -1.739 175.929 177.584 0.139 0.000 1.091 71 A CA -0.922 51.074 52.037 -0.069 0.000 0.763 71 A CB 1.647 20.530 19.000 -0.195 0.000 1.248 71 A HN 0.891 nan 8.150 nan 0.000 0.442 72 V N 2.048 121.972 119.914 0.015 0.000 2.459 72 V HA 0.383 4.503 4.120 -0.001 0.000 0.295 72 V C 0.146 176.254 176.094 0.023 0.000 1.029 72 V CA -0.711 61.653 62.300 0.106 0.000 0.874 72 V CB 1.742 33.627 31.823 0.104 0.000 0.985 72 V HN 0.871 nan 8.190 nan 0.000 0.438 73 K N 3.657 124.120 120.400 0.105 0.000 2.263 73 K HA 0.506 4.825 4.320 -0.001 0.000 0.282 73 K C 0.183 176.794 176.600 0.019 0.000 1.089 73 K CA -0.202 56.100 56.287 0.026 0.000 0.907 73 K CB 0.810 33.356 32.500 0.077 0.000 1.148 73 K HN 0.618 nan 8.250 nan 0.000 0.470 74 I N 1.863 122.421 120.570 -0.021 0.000 2.681 74 I HA 0.051 4.220 4.170 -0.001 0.000 0.247 74 I C 0.621 176.730 176.117 -0.013 0.000 1.091 74 I CA 0.320 61.615 61.300 -0.009 0.000 1.442 74 I CB 0.498 38.490 38.000 -0.014 0.000 1.219 74 I HN 0.519 nan 8.210 nan 0.000 0.451 75 A N 0.282 123.085 122.820 -0.028 0.000 3.258 75 A HA 0.367 4.686 4.320 -0.001 0.000 0.318 75 A C -0.243 177.319 177.584 -0.037 0.000 0.990 75 A CA -0.331 51.691 52.037 -0.025 0.000 0.885 75 A CB -0.062 18.927 19.000 -0.020 0.000 1.090 75 A HN 0.387 nan 8.150 nan 0.000 0.479 76 D N -1.046 119.329 120.400 -0.042 0.000 2.554 76 D HA -0.172 4.467 4.640 -0.001 0.000 0.178 76 D C 0.164 176.414 176.300 -0.083 0.000 1.054 76 D CA 1.718 55.685 54.000 -0.055 0.000 1.052 76 D CB -1.011 39.764 40.800 -0.041 0.000 1.112 76 D HN 0.538 nan 8.370 nan 0.000 0.448 77 L N 1.259 122.426 121.223 -0.093 0.000 2.322 77 L HA 0.432 4.771 4.340 -0.001 0.000 0.279 77 L C -1.974 174.775 176.870 -0.203 0.000 1.036 77 L CA -1.651 53.108 54.840 -0.134 0.000 0.807 77 L CB 1.769 43.763 42.059 -0.107 0.000 1.226 77 L HN -0.223 nan 8.230 nan 0.000 0.433 78 P HA 0.112 nan 4.420 nan 0.000 0.275 78 P C -0.985 175.966 177.300 -0.582 0.000 1.227 78 P CA -0.238 62.577 63.100 -0.475 0.000 0.781 78 P CB 1.307 32.593 31.700 -0.690 0.000 0.906 79 V N 4.410 124.043 119.914 -0.470 0.000 2.347 79 V HA 0.223 4.342 4.120 -0.001 0.000 0.280 79 V C -0.166 175.632 176.094 -0.493 0.000 1.021 79 V CA -0.522 61.546 62.300 -0.387 0.000 0.847 79 V CB 0.002 31.722 31.823 -0.172 0.000 0.990 79 V HN 0.375 nan 8.190 nan 0.000 0.444 80 Y N 2.610 122.759 120.300 -0.252 0.000 2.301 80 Y HA 0.622 5.171 4.550 -0.001 0.000 0.325 80 Y C 0.805 176.569 175.900 -0.227 0.000 1.203 80 Y CA 0.065 57.977 58.100 -0.313 0.000 1.255 80 Y CB 1.526 39.735 38.460 -0.418 0.000 1.232 80 Y HN 0.626 nan 8.280 nan 0.000 0.501 81 S N 0.615 116.159 115.700 -0.259 0.000 2.596 81 S HA 0.689 5.158 4.470 -0.001 0.000 0.270 81 S C -1.839 172.631 174.600 -0.217 0.000 1.155 81 S CA -0.681 57.349 58.200 -0.284 0.000 0.827 81 S CB 0.777 63.627 63.200 -0.582 0.000 1.130 81 S HN 0.702 nan 8.310 nan 0.000 0.467 82 c N 2.617 121.240 118.600 0.039 0.000 2.319 82 c HA 0.631 5.200 4.570 -0.001 0.000 0.323 82 c C -0.223 174.050 174.090 0.304 0.000 1.277 82 c CA -0.636 55.781 56.329 0.147 0.000 1.517 82 c CB 0.348 42.857 42.510 -0.002 0.000 2.206 82 c HN 0.936 nan 8.230 nan 0.000 0.486 83 E N 2.020 122.494 120.200 0.456 0.000 2.105 83 E HA 0.298 4.648 4.350 -0.001 0.000 0.285 83 E C -0.381 176.351 176.600 0.221 0.000 1.055 83 E CA -0.140 56.474 56.400 0.357 0.000 0.843 83 E CB 0.134 30.020 29.700 0.310 0.000 1.067 83 E HN 0.730 nan 8.360 nan 0.000 0.398 84 c N 4.431 123.140 118.600 0.181 0.000 2.644 84 c HA 0.560 5.130 4.570 -0.001 0.000 0.417 84 c C 0.981 175.178 174.090 0.178 0.000 1.304 84 c CA -0.552 55.877 56.329 0.166 0.000 2.035 84 c CB -0.419 42.212 42.510 0.203 0.000 2.673 84 c HN 0.888 nan 8.230 nan 0.000 0.602 85 A N 3.518 126.455 122.820 0.196 0.000 2.406 85 A HA 0.425 4.744 4.320 -0.001 0.000 0.243 85 A C 0.196 177.953 177.584 0.289 0.000 1.082 85 A CA -0.292 51.879 52.037 0.223 0.000 0.786 85 A CB 0.040 19.176 19.000 0.227 0.000 1.029 85 A HN 0.816 nan 8.150 nan 0.000 0.495 86 I N 0.828 121.499 120.570 0.168 0.000 2.752 86 I HA 0.219 4.388 4.170 -0.001 0.000 0.289 86 I C 1.490 177.607 176.117 -0.001 0.000 1.197 86 I CA 1.889 63.240 61.300 0.084 0.000 1.432 86 I CB 0.034 38.056 38.000 0.037 0.000 1.359 86 I HN 1.025 nan 8.210 nan 0.000 0.571 87 G N 4.714 113.456 108.800 -0.097 0.000 2.179 87 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.220 87 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.220 87 G C -0.171 174.396 174.900 -0.556 0.000 0.990 87 G CA -0.644 44.239 45.100 -0.361 0.000 0.646 87 G HN 0.444 nan 8.290 nan 0.000 0.517 88 F N 0.513 120.489 119.950 0.043 0.000 2.598 88 F HA 0.910 5.436 4.527 -0.001 0.000 0.327 88 F C 0.566 176.407 175.800 0.069 0.000 1.057 88 F CA -0.636 57.396 58.000 0.054 0.000 0.957 88 F CB 1.854 40.875 39.000 0.035 0.000 1.278 88 F HN 0.279 nan 8.300 nan 0.000 0.484 89 M N 0.406 120.194 119.600 0.313 0.000 2.773 89 M HA 0.886 5.365 4.480 -0.001 0.000 0.270 89 M C -0.570 175.881 176.300 0.252 0.000 1.238 89 M CA -0.603 54.832 55.300 0.225 0.000 0.832 89 M CB 2.253 34.956 32.600 0.171 0.000 1.672 89 M HN 1.081 nan 8.290 nan 0.000 0.480 90 G N 0.558 109.484 108.800 0.211 0.000 2.612 90 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.686 90 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.686 90 G C -0.253 174.711 174.900 0.108 0.000 1.274 90 G CA 0.212 45.448 45.100 0.226 0.000 0.849 90 G HN 1.232 nan 8.290 nan 0.000 0.595 91 Q N -0.243 119.609 119.800 0.087 0.000 2.077 91 Q HA -0.117 4.222 4.340 -0.001 0.000 0.206 91 Q C 2.046 177.987 176.000 -0.098 0.000 0.989 91 Q CA 1.963 57.787 55.803 0.035 0.000 0.853 91 Q CB -0.039 28.737 28.738 0.064 0.000 0.907 91 Q HN 0.594 nan 8.270 nan 0.000 0.418 92 R N -1.590 118.798 120.500 -0.187 0.000 2.546 92 R HA 0.220 4.559 4.340 -0.001 0.000 0.320 92 R C 0.187 176.344 176.300 -0.239 0.000 1.021 92 R CA 0.222 56.113 56.100 -0.348 0.000 1.088 92 R CB 0.320 30.354 30.300 -0.442 0.000 1.278 92 R HN 0.287 nan 8.270 nan 0.000 0.557 93 c N 2.161 120.688 118.600 -0.120 0.000 4.432 93 c HA -0.116 4.453 4.570 -0.001 0.000 0.294 93 c C 2.049 176.054 174.090 -0.142 0.000 1.398 93 c CA 1.071 57.367 56.329 -0.055 0.000 1.988 93 c CB -1.783 40.682 42.510 -0.075 0.000 1.251 93 c HN 0.660 nan 8.230 nan 0.000 0.791 94 E N -0.579 119.480 120.200 -0.234 0.000 2.216 94 E HA -0.093 4.256 4.350 -0.001 0.000 0.192 94 E C 0.196 176.636 176.600 -0.266 0.000 0.988 94 E CA 1.190 57.368 56.400 -0.370 0.000 0.834 94 E CB -0.015 29.342 29.700 -0.572 0.000 0.772 94 E HN 0.750 nan 8.360 nan 0.000 0.479 95 Y N 1.595 121.981 120.300 0.142 0.000 2.334 95 Y HA 0.340 4.889 4.550 -0.001 0.000 0.328 95 Y C 0.800 176.843 175.900 0.240 0.000 1.130 95 Y CA -0.914 57.282 58.100 0.159 0.000 1.163 95 Y CB 1.036 39.550 38.460 0.090 0.000 1.207 95 Y HN -0.292 nan 8.280 nan 0.000 0.471 96 K N 2.409 123.001 120.400 0.320 0.000 2.218 96 K HA 0.161 4.480 4.320 -0.001 0.000 0.276 96 K C -0.166 176.459 176.600 0.042 0.000 1.022 96 K CA -0.376 55.956 56.287 0.076 0.000 0.946 96 K CB 1.014 33.511 32.500 -0.005 0.000 1.000 96 K HN 0.777 nan 8.250 nan 0.000 0.468 97 E N 0.000 120.171 120.200 -0.048 0.000 2.725 97 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 97 E CA 0.000 56.385 56.400 -0.026 0.000 0.976 97 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 97 E HN 0.000 nan 8.360 nan 0.000 0.440