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 1le8_1_A DATA FIRST_RESID 74 DATA SEQUENCE KSSISPQARA FLEQVFRRKQ SLNSKEKEEV AKKCGITPLQ VRVWFINKRM DATA SEQUENCE RSK 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 74 K HA 0.000 nan 4.320 nan 0.000 0.191 74 K C 0.000 176.605 176.600 0.008 0.000 0.988 74 K CA 0.000 56.290 56.287 0.006 0.000 0.838 74 K CB 0.000 32.503 32.500 0.004 0.000 1.064 75 S N -0.372 115.332 115.700 0.006 0.000 2.815 75 S HA 0.201 4.673 4.470 0.003 0.000 0.857 75 S C -0.317 174.291 174.600 0.013 0.000 0.862 75 S CA 0.204 58.410 58.200 0.009 0.000 1.494 75 S CB -1.201 62.007 63.200 0.014 0.000 1.073 75 S HN 2.296 nan 8.310 nan 0.000 0.247 76 S N 1.977 117.683 115.700 0.010 0.000 2.547 76 S HA 0.673 5.144 4.470 0.003 0.000 0.270 76 S C -1.076 173.528 174.600 0.007 0.000 1.150 76 S CA -0.925 57.283 58.200 0.015 0.000 0.850 76 S CB 0.949 64.156 63.200 0.012 0.000 1.118 76 S HN 0.672 nan 8.310 nan 0.000 0.461 77 I N 4.242 124.821 120.570 0.014 0.000 2.294 77 I HA 0.206 4.378 4.170 0.003 0.000 0.295 77 I C 0.828 176.940 176.117 -0.008 0.000 1.098 77 I CA -0.283 61.015 61.300 -0.004 0.000 1.277 77 I CB 0.845 38.848 38.000 0.005 0.000 1.434 77 I HN 0.676 nan 8.210 nan 0.000 0.498 78 S N 6.426 122.114 115.700 -0.020 0.000 2.562 78 S HA 0.180 4.652 4.470 0.003 0.000 0.281 78 S C -1.683 172.907 174.600 -0.017 0.000 1.333 78 S CA -1.031 57.158 58.200 -0.017 0.000 1.052 78 S CB 0.933 64.118 63.200 -0.025 0.000 0.884 78 S HN 0.374 nan 8.310 nan 0.000 0.506 79 P HA -0.179 nan 4.420 nan 0.000 0.218 79 P C 1.490 178.788 177.300 -0.004 0.000 1.146 79 P CA 1.235 64.335 63.100 0.000 0.000 0.820 79 P CB 0.041 31.744 31.700 0.006 0.000 0.778 80 Q N -0.722 119.073 119.800 -0.009 0.000 2.167 80 Q HA -0.121 4.221 4.340 0.003 0.000 0.202 80 Q C 1.917 177.917 176.000 -0.001 0.000 0.970 80 Q CA 1.487 57.288 55.803 -0.004 0.000 0.855 80 Q CB -0.435 28.293 28.738 -0.017 0.000 0.911 80 Q HN 0.148 nan 8.270 nan 0.000 0.438 81 A N 0.735 123.538 122.820 -0.030 0.000 1.970 81 A HA -0.070 4.252 4.320 0.003 0.000 0.216 81 A C 1.945 179.479 177.584 -0.085 0.000 1.170 81 A CA 0.651 52.663 52.037 -0.042 0.000 0.645 81 A CB -0.248 18.703 19.000 -0.081 0.000 0.816 81 A HN 0.307 nan 8.150 nan 0.000 0.447 82 R N -0.096 120.340 120.500 -0.106 0.000 2.105 82 R HA -0.127 4.215 4.340 0.003 0.000 0.239 82 R C 2.345 178.579 176.300 -0.109 0.000 1.135 82 R CA 1.269 57.276 56.100 -0.154 0.000 0.967 82 R CB -0.495 29.791 30.300 -0.023 0.000 0.861 82 R HN 0.495 nan 8.270 nan 0.000 0.442 83 A N 0.843 123.650 122.820 -0.022 0.000 1.930 83 A HA -0.151 4.170 4.320 0.003 0.000 0.217 83 A C 1.911 179.506 177.584 0.019 0.000 1.175 83 A CA 0.842 52.886 52.037 0.012 0.000 0.627 83 A CB -0.480 18.544 19.000 0.039 0.000 0.815 83 A HN 0.278 nan 8.150 nan 0.000 0.443 84 F N 0.654 120.539 119.950 -0.109 0.000 2.060 84 F HA -0.107 4.421 4.527 0.001 0.000 0.295 84 F C 2.021 177.744 175.800 -0.128 0.000 1.120 84 F CA 1.697 59.644 58.000 -0.090 0.000 1.205 84 F CB -0.464 38.484 39.000 -0.086 0.000 0.986 84 F HN 0.129 nan 8.300 nan 0.000 0.470 85 L N 0.016 121.135 121.223 -0.172 0.000 2.021 85 L HA -0.292 4.050 4.340 0.003 0.000 0.215 85 L C 2.576 179.212 176.870 -0.391 0.000 1.074 85 L CA 1.657 56.186 54.840 -0.520 0.000 0.760 85 L CB -0.917 40.235 42.059 -1.513 0.000 0.889 85 L HN 0.176 nan 8.230 nan 0.000 0.433 86 E N -0.004 120.048 120.200 -0.246 0.000 2.070 86 E HA -0.297 4.055 4.350 0.003 0.000 0.197 86 E C 2.471 179.106 176.600 0.058 0.000 1.004 86 E CA 2.033 58.462 56.400 0.048 0.000 0.805 86 E CB -0.272 29.458 29.700 0.051 0.000 0.744 86 E HN 0.655 nan 8.360 nan 0.000 0.451 87 Q N 0.679 120.434 119.800 -0.075 0.000 2.050 87 Q HA -0.104 4.238 4.340 0.003 0.000 0.202 87 Q C 2.551 178.488 176.000 -0.105 0.000 0.980 87 Q CA 1.867 57.605 55.803 -0.108 0.000 0.840 87 Q CB -1.205 27.402 28.738 -0.219 0.000 0.898 87 Q HN 0.221 nan 8.270 nan 0.000 0.424 88 V N -0.156 119.641 119.914 -0.195 0.000 2.282 88 V HA -0.232 3.890 4.120 0.003 0.000 0.249 88 V C 2.252 178.449 176.094 0.171 0.000 1.057 88 V CA 2.067 64.339 62.300 -0.046 0.000 1.032 88 V CB -0.827 31.033 31.823 0.061 0.000 0.645 88 V HN 0.701 nan 8.190 nan 0.000 0.447 89 F N 1.700 121.715 119.950 0.108 0.000 2.126 89 F HA -0.234 4.293 4.527 0.001 0.000 0.299 89 F C 2.634 178.478 175.800 0.074 0.000 1.096 89 F CA 2.463 60.537 58.000 0.123 0.000 1.255 89 F CB -0.619 38.390 39.000 0.015 0.000 0.997 89 F HN 0.087 nan 8.300 nan 0.000 0.479 90 R N 0.783 121.352 120.500 0.114 0.000 2.103 90 R HA -0.172 4.169 4.340 0.003 0.000 0.242 90 R C 2.113 178.365 176.300 -0.081 0.000 1.142 90 R CA 2.093 58.204 56.100 0.018 0.000 0.960 90 R CB -1.402 28.927 30.300 0.049 0.000 0.858 90 R HN 0.303 nan 8.270 nan 0.000 0.439 91 R N -0.131 120.330 120.500 -0.064 0.000 2.052 91 R HA 0.107 4.449 4.340 0.003 0.000 0.226 91 R C 0.572 176.816 176.300 -0.094 0.000 1.145 91 R CA 1.201 57.262 56.100 -0.065 0.000 0.952 91 R CB -0.355 29.918 30.300 -0.044 0.000 0.847 91 R HN 0.458 nan 8.270 nan 0.000 0.431 92 K N 0.862 121.209 120.400 -0.088 0.000 2.507 92 K HA 0.149 4.471 4.320 0.003 0.000 0.252 92 K C -0.096 176.439 176.600 -0.108 0.000 0.943 92 K CA -0.178 56.057 56.287 -0.087 0.000 0.808 92 K CB 1.624 34.107 32.500 -0.029 0.000 1.142 92 K HN -0.220 nan 8.250 nan 0.000 0.426 93 Q N 0.387 120.039 119.800 -0.246 0.000 2.432 93 Q HA 0.094 4.436 4.340 0.003 0.000 0.205 93 Q C 0.095 176.209 176.000 0.189 0.000 0.945 93 Q CA 0.285 55.897 55.803 -0.318 0.000 0.924 93 Q CB 0.750 29.214 28.738 -0.456 0.000 1.016 93 Q HN 0.343 nan 8.270 nan 0.000 0.503 94 S N -0.355 115.401 115.700 0.093 0.000 2.526 94 S HA 0.709 5.181 4.470 0.003 0.000 0.293 94 S C -1.356 173.220 174.600 -0.040 0.000 1.092 94 S CA -0.812 57.429 58.200 0.068 0.000 0.980 94 S CB 0.579 63.802 63.200 0.037 0.000 1.048 94 S HN 0.180 nan 8.310 nan 0.000 0.483 95 L N 3.875 125.018 121.223 -0.133 0.000 2.362 95 L HA 0.573 4.914 4.340 0.003 0.000 0.271 95 L C -0.264 176.542 176.870 -0.106 0.000 1.002 95 L CA -1.162 53.574 54.840 -0.172 0.000 0.818 95 L CB 2.012 43.858 42.059 -0.356 0.000 1.298 95 L HN 0.785 nan 8.230 nan 0.000 0.420 96 N N -0.606 118.049 118.700 -0.074 0.000 2.458 96 N HA 0.171 4.913 4.740 0.003 0.000 0.271 96 N C 0.858 176.338 175.510 -0.049 0.000 1.210 96 N CA -0.239 52.783 53.050 -0.047 0.000 0.978 96 N CB 0.828 39.297 38.487 -0.031 0.000 1.206 96 N HN 0.614 nan 8.380 nan 0.000 0.536 97 S N -0.330 115.350 115.700 -0.032 0.000 2.374 97 S HA -0.317 4.154 4.470 0.003 0.000 0.227 97 S C 1.564 176.150 174.600 -0.023 0.000 1.037 97 S CA 1.354 59.538 58.200 -0.026 0.000 1.024 97 S CB -0.554 62.637 63.200 -0.015 0.000 0.861 97 S HN 0.701 nan 8.310 nan 0.000 0.456 98 K N 1.126 121.514 120.400 -0.020 0.000 2.057 98 K HA -0.109 4.213 4.320 0.003 0.000 0.206 98 K C 2.258 178.849 176.600 -0.015 0.000 1.050 98 K CA 1.563 57.842 56.287 -0.013 0.000 0.935 98 K CB -0.179 32.316 32.500 -0.009 0.000 0.715 98 K HN 0.622 nan 8.250 nan 0.000 0.439 99 E N 0.461 120.646 120.200 -0.026 0.000 2.047 99 E HA -0.187 4.165 4.350 0.003 0.000 0.191 99 E C 2.050 178.627 176.600 -0.038 0.000 0.987 99 E CA 0.922 57.305 56.400 -0.028 0.000 0.799 99 E CB -0.004 29.666 29.700 -0.049 0.000 0.752 99 E HN 0.208 nan 8.360 nan 0.000 0.449 100 K N 1.093 121.451 120.400 -0.070 0.000 2.063 100 K HA -0.247 4.075 4.320 0.003 0.000 0.208 100 K C 2.185 178.773 176.600 -0.021 0.000 1.048 100 K CA 1.595 57.836 56.287 -0.076 0.000 0.928 100 K CB 0.039 32.489 32.500 -0.083 0.000 0.713 100 K HN -0.075 nan 8.250 nan 0.000 0.442 101 E N 1.243 121.435 120.200 -0.013 0.000 2.110 101 E HA -0.186 4.166 4.350 0.003 0.000 0.193 101 E C 1.666 178.268 176.600 0.004 0.000 0.988 101 E CA 1.643 58.042 56.400 -0.002 0.000 0.804 101 E CB -0.041 29.657 29.700 -0.004 0.000 0.745 101 E HN 0.357 nan 8.360 nan 0.000 0.458 102 E N -0.801 119.405 120.200 0.011 0.000 2.106 102 E HA -0.106 4.246 4.350 0.003 0.000 0.192 102 E C 2.000 178.626 176.600 0.043 0.000 0.984 102 E CA 1.125 57.538 56.400 0.022 0.000 0.806 102 E CB 0.120 29.840 29.700 0.033 0.000 0.750 102 E HN 0.149 nan 8.360 nan 0.000 0.458 103 V N 0.851 120.813 119.914 0.079 0.000 2.343 103 V HA -0.260 3.862 4.120 0.003 0.000 0.247 103 V C 2.247 178.381 176.094 0.067 0.000 1.051 103 V CA 1.782 64.178 62.300 0.160 0.000 1.036 103 V CB -0.559 31.372 31.823 0.181 0.000 0.654 103 V HN 0.358 nan 8.190 nan 0.000 0.451 104 A N 0.124 122.965 122.820 0.034 0.000 1.969 104 A HA -0.167 4.155 4.320 0.003 0.000 0.218 104 A C 2.435 180.003 177.584 -0.027 0.000 1.169 104 A CA 2.314 54.357 52.037 0.010 0.000 0.635 104 A CB -0.570 18.439 19.000 0.015 0.000 0.810 104 A HN 0.537 nan 8.150 nan 0.000 0.445 105 K N -0.653 119.728 120.400 -0.031 0.000 2.031 105 K HA -0.008 4.313 4.320 0.003 0.000 0.205 105 K C 2.410 178.951 176.600 -0.099 0.000 1.049 105 K CA 2.288 58.545 56.287 -0.051 0.000 0.939 105 K CB -1.485 30.993 32.500 -0.036 0.000 0.717 105 K HN 0.711 nan 8.250 nan 0.000 0.438 106 K N 0.325 120.639 120.400 -0.142 0.000 2.103 106 K HA -0.022 4.300 4.320 0.003 0.000 0.207 106 K C 1.833 178.234 176.600 -0.331 0.000 1.048 106 K CA 1.375 57.485 56.287 -0.295 0.000 0.930 106 K CB -1.460 30.738 32.500 -0.503 0.000 0.716 106 K HN 0.673 nan 8.250 nan 0.000 0.444 107 C N -1.963 117.192 119.300 -0.242 0.000 2.551 107 C HA 0.672 5.134 4.460 0.003 0.000 0.377 107 C C 1.935 176.861 174.990 -0.108 0.000 1.622 107 C CA -0.271 58.639 59.018 -0.180 0.000 1.980 107 C CB 1.385 29.061 27.740 -0.108 0.000 1.946 107 C HN 0.640 nan 8.230 nan 0.000 0.525 108 G N 0.303 109.057 108.800 -0.077 0.000 4.291 108 G HA2 0.496 4.458 3.960 0.003 0.000 0.304 108 G HA3 0.496 4.458 3.960 0.003 0.000 0.304 108 G C -0.224 174.658 174.900 -0.029 0.000 1.264 108 G CA 0.016 45.085 45.100 -0.051 0.000 1.039 108 G HN 0.712 nan 8.290 nan 0.000 0.578 109 I N -2.873 117.684 120.570 -0.022 0.000 3.145 109 I HA 0.759 4.930 4.170 0.003 0.000 0.313 109 I C 0.134 176.257 176.117 0.009 0.000 1.122 109 I CA -1.113 60.188 61.300 0.000 0.000 0.987 109 I CB 2.005 40.012 38.000 0.012 0.000 1.236 109 I HN -0.010 nan 8.210 nan 0.000 0.453 110 T N -0.227 114.340 114.554 0.022 0.000 2.904 110 T HA 0.395 4.747 4.350 0.003 0.000 0.290 110 T C -1.967 172.756 174.700 0.038 0.000 1.018 110 T CA -1.408 60.707 62.100 0.025 0.000 1.075 110 T CB 1.046 69.930 68.868 0.026 0.000 0.986 110 T HN 0.506 nan 8.240 nan 0.000 0.523 111 P HA -0.122 nan 4.420 nan 0.000 0.216 111 P C 1.706 179.039 177.300 0.055 0.000 1.154 111 P CA 0.438 63.559 63.100 0.034 0.000 0.865 111 P CB -0.066 31.645 31.700 0.019 0.000 0.789 112 L N 0.022 121.276 121.223 0.052 0.000 1.990 112 L HA -0.257 4.085 4.340 0.003 0.000 0.213 112 L C 2.232 179.161 176.870 0.098 0.000 1.072 112 L CA 1.985 56.864 54.840 0.064 0.000 0.755 112 L CB -1.555 40.534 42.059 0.050 0.000 0.889 112 L HN -0.006 nan 8.230 nan 0.000 0.432 113 Q N -1.215 118.645 119.800 0.100 0.000 2.135 113 Q HA -0.198 4.143 4.340 0.003 0.000 0.204 113 Q C 2.177 178.311 176.000 0.224 0.000 0.981 113 Q CA 1.865 57.752 55.803 0.139 0.000 0.856 113 Q CB -0.382 28.420 28.738 0.106 0.000 0.902 113 Q HN 0.508 nan 8.270 nan 0.000 0.425 114 V N 1.055 121.090 119.914 0.202 0.000 2.237 114 V HA -0.310 3.812 4.120 0.003 0.000 0.245 114 V C 2.403 178.729 176.094 0.386 0.000 1.046 114 V CA 2.201 64.682 62.300 0.302 0.000 1.007 114 V CB -0.684 31.235 31.823 0.161 0.000 0.638 114 V HN 0.371 nan 8.190 nan 0.000 0.445 115 R N -0.208 120.417 120.500 0.209 0.000 2.103 115 R HA -0.185 4.156 4.340 0.003 0.000 0.242 115 R C 2.152 178.588 176.300 0.227 0.000 1.142 115 R CA 2.149 58.355 56.100 0.176 0.000 0.960 115 R CB -0.420 29.937 30.300 0.094 0.000 0.858 115 R HN 0.391 nan 8.270 nan 0.000 0.439 116 V N -0.249 119.789 119.914 0.207 0.000 2.379 116 V HA -0.206 3.915 4.120 0.003 0.000 0.245 116 V C 1.901 178.108 176.094 0.188 0.000 1.044 116 V CA 1.789 64.186 62.300 0.161 0.000 1.036 116 V CB -0.620 31.278 31.823 0.125 0.000 0.664 116 V HN 0.523 nan 8.190 nan 0.000 0.453 117 W N 0.482 121.859 121.300 0.128 0.000 2.332 117 W HA -0.249 4.411 4.660 -0.001 0.000 0.321 117 W C 2.232 178.784 176.519 0.055 0.000 1.219 117 W CA 2.002 59.394 57.345 0.078 0.000 1.277 117 W CB -0.636 28.889 29.460 0.108 0.000 1.161 117 W HN 0.254 nan 8.180 nan 0.000 0.476 118 F N 0.299 120.410 119.950 0.268 0.000 2.120 118 F HA -0.261 4.271 4.527 0.008 0.000 0.300 118 F C 2.382 178.153 175.800 -0.048 0.000 1.095 118 F CA 1.978 60.055 58.000 0.129 0.000 1.249 118 F CB -1.155 38.021 39.000 0.293 0.000 0.995 118 F HN -0.136 nan 8.300 nan 0.000 0.480 119 I N -0.262 120.405 120.570 0.162 0.000 2.226 119 I HA -0.342 3.830 4.170 0.003 0.000 0.245 119 I C 2.123 178.192 176.117 -0.079 0.000 1.100 119 I CA 1.145 62.478 61.300 0.055 0.000 1.374 119 I CB -0.420 37.616 38.000 0.061 0.000 1.057 119 I HN 0.173 nan 8.210 nan 0.000 0.413 120 N N 0.922 119.517 118.700 -0.175 0.000 2.080 120 N HA -0.207 4.535 4.740 0.003 0.000 0.189 120 N C 1.821 177.074 175.510 -0.427 0.000 1.036 120 N CA 1.179 54.066 53.050 -0.271 0.000 0.846 120 N CB -0.343 37.968 38.487 -0.292 0.000 1.015 120 N HN 0.172 nan 8.380 nan 0.000 0.423 121 K N 1.527 121.475 120.400 -0.755 0.000 2.103 121 K HA -0.056 4.265 4.320 0.003 0.000 0.207 121 K C 2.046 178.269 176.600 -0.628 0.000 1.048 121 K CA 1.155 56.862 56.287 -0.966 0.000 0.930 121 K CB -0.082 31.359 32.500 -1.764 0.000 0.716 121 K HN 0.034 nan 8.250 nan 0.000 0.444 122 R N -0.862 119.424 120.500 -0.356 0.000 2.073 122 R HA -0.009 4.333 4.340 0.003 0.000 0.229 122 R C 2.150 178.400 176.300 -0.083 0.000 1.120 122 R CA 1.435 57.491 56.100 -0.075 0.000 0.967 122 R CB -0.247 30.110 30.300 0.094 0.000 0.862 122 R HN 0.214 nan 8.270 nan 0.000 0.436 123 M N 1.210 120.742 119.600 -0.114 0.000 2.213 123 M HA -0.135 4.347 4.480 0.003 0.000 0.263 123 M C 0.248 176.486 176.300 -0.103 0.000 1.062 123 M CA 1.642 56.889 55.300 -0.087 0.000 1.105 123 M CB 0.239 32.786 32.600 -0.089 0.000 1.385 123 M HN -0.041 nan 8.290 nan 0.000 0.417 124 R N -1.261 119.141 120.500 -0.162 0.000 3.194 124 R HA 0.489 4.831 4.340 0.003 0.000 0.306 124 R C -0.118 176.085 176.300 -0.161 0.000 1.347 124 R CA 0.085 56.097 56.100 -0.148 0.000 1.540 124 R CB -0.075 30.131 30.300 -0.156 0.000 1.352 124 R HN 0.142 nan 8.270 nan 0.000 0.621 125 S N -0.894 114.740 115.700 -0.111 0.000 2.490 125 S HA 0.254 4.725 4.470 0.003 0.000 0.280 125 S C 0.163 174.754 174.600 -0.015 0.000 1.048 125 S CA 0.534 58.691 58.200 -0.071 0.000 1.263 125 S CB 1.159 64.313 63.200 -0.076 0.000 1.053 125 S HN 0.730 nan 8.310 nan 0.000 0.538 126 K N 0.000 120.393 120.400 -0.012 0.000 0.000 126 K HA 0.000 4.322 4.320 0.003 0.000 0.000 126 K CA 0.000 56.288 56.287 0.001 0.000 0.000 126 K CB 0.000 32.506 32.500 0.011 0.000 0.000 126 K HN 0.000 nan 8.250 nan 0.000 0.000