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 3l36_1_A DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 M N 1.548 121.148 119.600 -0.000 0.000 2.117 2 M HA -0.085 4.397 4.480 0.003 0.000 0.262 2 M C 2.030 178.330 176.300 -0.000 0.000 1.065 2 M CA 1.724 57.024 55.300 -0.000 0.000 1.114 2 M CB -0.664 31.936 32.600 -0.000 0.000 1.361 2 M HN -0.069 nan 8.290 nan 0.000 0.408 3 K N 0.554 120.954 120.400 -0.000 0.000 2.097 3 K HA -0.135 4.186 4.320 0.003 0.000 0.206 3 K C 1.958 178.558 176.600 -0.000 0.000 1.049 3 K CA 1.536 57.823 56.287 -0.000 0.000 0.933 3 K CB -0.250 32.250 32.500 -0.000 0.000 0.717 3 K HN 0.381 nan 8.250 nan 0.000 0.442 4 Q N -0.208 119.592 119.800 -0.000 0.000 2.050 4 Q HA -0.094 4.248 4.340 0.003 0.000 0.202 4 Q C 2.102 178.102 176.000 -0.000 0.000 0.980 4 Q CA 1.977 57.779 55.803 -0.000 0.000 0.840 4 Q CB -0.169 28.569 28.738 -0.000 0.000 0.898 4 Q HN 0.330 nan 8.270 nan 0.000 0.424 5 I N 0.623 121.193 120.570 -0.000 0.000 2.226 5 I HA -0.282 3.890 4.170 0.003 0.000 0.245 5 I C 2.034 178.151 176.117 -0.000 0.000 1.100 5 I CA 1.280 62.580 61.300 -0.000 0.000 1.374 5 I CB -0.256 37.744 38.000 -0.000 0.000 1.057 5 I HN 0.236 nan 8.210 nan 0.000 0.413 6 E N 0.706 120.906 120.200 -0.000 0.000 2.077 6 E HA -0.233 4.119 4.350 0.003 0.000 0.193 6 E C 1.710 178.310 176.600 -0.000 0.000 0.989 6 E CA 1.385 57.785 56.400 -0.000 0.000 0.800 6 E CB -0.074 29.626 29.700 -0.000 0.000 0.746 6 E HN 0.458 nan 8.360 nan 0.000 0.452 7 D N 0.405 120.805 120.400 -0.000 0.000 2.144 7 D HA -0.133 4.509 4.640 0.003 0.000 0.200 7 D C 1.826 178.126 176.300 -0.000 0.000 0.978 7 D CA 0.815 54.815 54.000 -0.000 0.000 0.833 7 D CB -0.042 40.758 40.800 -0.000 0.000 0.961 7 D HN -0.093 nan 8.370 nan 0.000 0.470 8 K N 0.940 121.340 120.400 -0.000 0.000 2.057 8 K HA -0.011 4.311 4.320 0.003 0.000 0.207 8 K C 2.201 178.801 176.600 -0.000 0.000 1.049 8 K CA 0.522 56.809 56.287 -0.000 0.000 0.931 8 K CB -0.649 31.851 32.500 -0.000 0.000 0.714 8 K HN 0.220 nan 8.250 nan 0.000 0.440 9 I N 0.455 121.025 120.570 -0.000 0.000 2.226 9 I HA -0.256 3.916 4.170 0.003 0.000 0.245 9 I C 2.200 178.317 176.117 -0.000 0.000 1.100 9 I CA 1.229 62.529 61.300 -0.000 0.000 1.374 9 I CB -0.163 37.837 38.000 -0.000 0.000 1.057 9 I HN 0.184 nan 8.210 nan 0.000 0.413 10 E N 0.854 121.054 120.200 -0.000 0.000 2.110 10 E HA -0.286 4.066 4.350 0.003 0.000 0.193 10 E C 2.025 178.624 176.600 -0.000 0.000 0.988 10 E CA 1.401 57.801 56.400 -0.000 0.000 0.804 10 E CB -0.040 29.660 29.700 -0.000 0.000 0.745 10 E HN 0.390 nan 8.360 nan 0.000 0.458 11 E N -0.135 120.065 120.200 -0.000 0.000 2.077 11 E HA -0.202 4.149 4.350 0.003 0.000 0.193 11 E C 2.014 178.614 176.600 -0.000 0.000 0.989 11 E CA 1.331 57.731 56.400 -0.000 0.000 0.800 11 E CB -0.126 29.574 29.700 -0.000 0.000 0.746 11 E HN 0.326 nan 8.360 nan 0.000 0.452 12 I N 0.962 121.532 120.570 -0.000 0.000 2.252 12 I HA -0.243 3.929 4.170 0.003 0.000 0.245 12 I C 2.287 178.404 176.117 -0.000 0.000 1.102 12 I CA 1.256 62.556 61.300 -0.000 0.000 1.385 12 I CB -0.214 37.786 38.000 0.000 0.000 1.064 12 I HN 0.154 nan 8.210 nan 0.000 0.414 13 E N 0.259 120.458 120.200 -0.000 0.000 2.153 13 E HA -0.169 4.182 4.350 0.003 0.000 0.194 13 E C 2.319 178.919 176.600 -0.000 0.000 0.988 13 E CA 1.367 57.767 56.400 -0.000 0.000 0.811 13 E CB -0.044 29.656 29.700 -0.000 0.000 0.746 13 E HN 0.371 nan 8.360 nan 0.000 0.466 14 S N 0.798 116.497 115.700 -0.000 0.000 2.368 14 S HA -0.139 4.333 4.470 0.003 0.000 0.224 14 S C 1.871 176.471 174.600 -0.001 0.000 1.029 14 S CA 1.076 59.275 58.200 -0.001 0.000 0.988 14 S CB -0.057 63.143 63.200 -0.001 0.000 0.838 14 S HN 0.049 nan 8.310 nan 0.000 0.462 15 K N 1.545 121.945 120.400 -0.000 0.000 2.057 15 K HA -0.016 4.306 4.320 0.003 0.000 0.207 15 K C 2.291 178.891 176.600 -0.000 0.000 1.049 15 K CA 1.217 57.504 56.287 -0.000 0.000 0.931 15 K CB -0.213 32.287 32.500 -0.000 0.000 0.714 15 K HN 0.323 nan 8.250 nan 0.000 0.440 16 Q N -0.102 119.698 119.800 -0.000 0.000 2.096 16 Q HA -0.207 4.134 4.340 0.003 0.000 0.204 16 Q C 1.972 177.972 176.000 -0.000 0.000 0.982 16 Q CA 1.751 57.554 55.803 -0.000 0.000 0.850 16 Q CB -0.072 28.666 28.738 0.000 0.000 0.901 16 Q HN 0.139 nan 8.270 nan 0.000 0.422 17 K N 0.855 121.255 120.400 -0.000 0.000 2.057 17 K HA -0.149 4.173 4.320 0.003 0.000 0.207 17 K C 1.912 178.511 176.600 -0.001 0.000 1.049 17 K CA 1.092 57.379 56.287 -0.001 0.000 0.931 17 K CB -0.067 32.433 32.500 -0.001 0.000 0.714 17 K HN 0.036 nan 8.250 nan 0.000 0.440 18 K N 0.841 121.241 120.400 -0.001 0.000 2.032 18 K HA -0.158 4.164 4.320 0.003 0.000 0.209 18 K C 1.945 178.544 176.600 -0.001 0.000 1.048 18 K CA 1.588 57.875 56.287 -0.001 0.000 0.927 18 K CB -0.163 32.337 32.500 -0.001 0.000 0.712 18 K HN 0.054 nan 8.250 nan 0.000 0.441 19 I N 1.282 121.852 120.570 -0.000 0.000 2.226 19 I HA -0.269 3.903 4.170 0.003 0.000 0.245 19 I C 2.166 178.283 176.117 0.000 0.000 1.100 19 I CA 1.525 62.825 61.300 0.000 0.000 1.374 19 I CB -0.204 37.797 38.000 0.000 0.000 1.057 19 I HN 0.294 nan 8.210 nan 0.000 0.413 20 E N 0.591 120.791 120.200 -0.000 0.000 2.118 20 E HA -0.225 4.126 4.350 0.003 0.000 0.195 20 E C 1.882 178.482 176.600 -0.001 0.000 0.992 20 E CA 1.225 57.625 56.400 -0.000 0.000 0.804 20 E CB -0.112 29.587 29.700 -0.000 0.000 0.741 20 E HN 0.453 nan 8.360 nan 0.000 0.458 21 N N 0.701 119.401 118.700 -0.001 0.000 2.142 21 N HA -0.167 4.575 4.740 0.003 0.000 0.186 21 N C 1.734 177.243 175.510 -0.002 0.000 1.023 21 N CA 0.988 54.037 53.050 -0.002 0.000 0.852 21 N CB -0.200 38.285 38.487 -0.002 0.000 0.998 21 N HN 0.122 nan 8.380 nan 0.000 0.424 22 E N 0.784 120.983 120.200 -0.001 0.000 2.077 22 E HA 0.005 4.357 4.350 0.003 0.000 0.193 22 E C 1.952 178.552 176.600 0.000 0.000 0.989 22 E CA 0.692 57.092 56.400 -0.000 0.000 0.800 22 E CB -0.204 29.497 29.700 0.000 0.000 0.746 22 E HN 0.305 nan 8.360 nan 0.000 0.452 23 I N 0.240 120.810 120.570 0.001 0.000 2.208 23 I HA -0.307 3.865 4.170 0.003 0.000 0.245 23 I C 2.312 178.429 176.117 0.001 0.000 1.097 23 I CA 1.156 62.456 61.300 0.001 0.000 1.363 23 I CB -0.320 37.681 38.000 0.002 0.000 1.051 23 I HN 0.192 nan 8.210 nan 0.000 0.413 24 A N 0.546 123.366 122.820 -0.000 0.000 1.933 24 A HA -0.209 4.112 4.320 0.003 0.000 0.218 24 A C 2.396 179.979 177.584 -0.002 0.000 1.175 24 A CA 1.501 53.537 52.037 -0.001 0.000 0.628 24 A CB -0.539 18.460 19.000 -0.003 0.000 0.814 24 A HN 0.316 nan 8.150 nan 0.000 0.444 25 R N -0.795 119.704 120.500 -0.002 0.000 2.075 25 R HA -0.000 4.342 4.340 0.003 0.000 0.232 25 R C 2.006 178.305 176.300 -0.001 0.000 1.126 25 R CA 1.491 57.589 56.100 -0.003 0.000 0.963 25 R CB -0.430 29.869 30.300 -0.003 0.000 0.858 25 R HN 0.569 nan 8.270 nan 0.000 0.435 26 I N 0.949 121.520 120.570 0.001 0.000 2.226 26 I HA -0.282 3.890 4.170 0.003 0.000 0.245 26 I C 2.095 178.216 176.117 0.006 0.000 1.100 26 I CA 1.446 62.748 61.300 0.004 0.000 1.374 26 I CB -0.127 37.876 38.000 0.005 0.000 1.057 26 I HN 0.097 nan 8.210 nan 0.000 0.413 27 K N 0.714 121.117 120.400 0.005 0.000 2.097 27 K HA -0.182 4.140 4.320 0.003 0.000 0.206 27 K C 2.115 178.719 176.600 0.006 0.000 1.049 27 K CA 1.307 57.599 56.287 0.007 0.000 0.933 27 K CB -0.076 32.427 32.500 0.005 0.000 0.717 27 K HN 0.239 nan 8.250 nan 0.000 0.442 28 K N 0.450 120.851 120.400 0.000 0.000 2.057 28 K HA -0.132 4.190 4.320 0.003 0.000 0.206 28 K C 2.072 178.671 176.600 -0.003 0.000 1.050 28 K CA 0.932 57.216 56.287 -0.006 0.000 0.935 28 K CB -0.137 32.356 32.500 -0.013 0.000 0.715 28 K HN 0.027 nan 8.250 nan 0.000 0.439 29 L N 1.262 122.486 121.223 0.002 0.000 2.109 29 L HA -0.087 4.254 4.340 0.003 0.000 0.207 29 L C 2.021 178.903 176.870 0.021 0.000 1.086 29 L CA 1.228 56.072 54.840 0.007 0.000 0.760 29 L CB -0.506 41.556 42.059 0.007 0.000 0.910 29 L HN 0.062 nan 8.230 nan 0.000 0.437 30 L N -0.530 120.706 121.223 0.021 0.000 2.042 30 L HA -0.207 4.135 4.340 0.003 0.000 0.210 30 L C 2.434 179.330 176.870 0.044 0.000 1.076 30 L CA 1.712 56.570 54.840 0.030 0.000 0.749 30 L CB -0.846 41.227 42.059 0.023 0.000 0.893 30 L HN 0.349 nan 8.230 nan 0.000 0.432 31 Q N -0.313 119.510 119.800 0.039 0.000 2.124 31 Q HA -0.157 4.185 4.340 0.003 0.000 0.202 31 Q C 2.325 178.378 176.000 0.087 0.000 0.977 31 Q CA 1.926 57.762 55.803 0.055 0.000 0.850 31 Q CB -0.507 28.250 28.738 0.031 0.000 0.901 31 Q HN 0.576 nan 8.270 nan 0.000 0.429 32 L N 0.484 121.741 121.223 0.057 0.000 2.083 32 L HA -0.162 4.180 4.340 0.003 0.000 0.209 32 L C 2.572 179.542 176.870 0.167 0.000 1.083 32 L CA 1.751 56.639 54.840 0.079 0.000 0.752 32 L CB -1.164 40.904 42.059 0.014 0.000 0.899 32 L HN 0.319 nan 8.230 nan 0.000 0.433 33 T N -3.148 111.474 114.554 0.113 0.000 2.867 33 T HA -0.085 4.267 4.350 0.003 0.000 0.268 33 T C 1.851 176.622 174.700 0.118 0.000 1.057 33 T CA 0.949 63.114 62.100 0.110 0.000 1.136 33 T CB -0.627 68.281 68.868 0.065 0.000 0.874 33 T HN 0.067 nan 8.240 nan 0.000 0.466 34 V N 0.053 120.037 119.914 0.116 0.000 2.295 34 V HA -0.104 4.018 4.120 0.003 0.000 0.246 34 V C 2.223 178.395 176.094 0.131 0.000 1.049 34 V CA 1.883 64.242 62.300 0.098 0.000 1.024 34 V CB -0.945 30.931 31.823 0.089 0.000 0.648 34 V HN 0.718 nan 8.190 nan 0.000 0.447 35 W N 1.213 122.513 121.300 -0.000 0.000 2.338 35 W HA -0.124 4.535 4.660 -0.000 0.000 0.304 35 W C 2.330 178.849 176.519 -0.000 0.000 1.212 35 W CA 2.004 59.349 57.345 -0.000 0.000 1.264 35 W CB -0.658 28.802 29.460 -0.000 0.000 1.142 35 W HN 0.249 nan 8.180 nan 0.000 0.512 36 G N 0.583 109.557 108.800 0.290 0.000 2.418 36 G HA2 -0.290 3.672 3.960 0.003 0.000 0.217 36 G HA3 -0.290 3.672 3.960 0.003 0.000 0.217 36 G C 1.477 176.334 174.900 -0.072 0.000 1.158 36 G CA 1.414 46.579 45.100 0.108 0.000 0.771 36 G HN 0.355 nan 8.290 nan 0.000 0.545 37 I N 0.349 120.901 120.570 -0.029 0.000 2.226 37 I HA -0.151 4.021 4.170 0.003 0.000 0.245 37 I C 2.698 178.747 176.117 -0.114 0.000 1.100 37 I CA 1.410 62.678 61.300 -0.053 0.000 1.374 37 I CB -0.147 37.843 38.000 -0.017 0.000 1.057 37 I HN 0.147 nan 8.210 nan 0.000 0.413 38 K N 0.421 120.723 120.400 -0.163 0.000 2.057 38 K HA -0.226 4.095 4.320 0.003 0.000 0.207 38 K C 2.237 178.667 176.600 -0.283 0.000 1.049 38 K CA 1.308 57.471 56.287 -0.207 0.000 0.931 38 K CB 0.108 32.468 32.500 -0.233 0.000 0.714 38 K HN 0.205 nan 8.250 nan 0.000 0.440 39 Q N 0.605 120.139 119.800 -0.444 0.000 2.079 39 Q HA -0.100 4.242 4.340 0.003 0.000 0.200 39 Q C 2.230 178.092 176.000 -0.230 0.000 0.974 39 Q CA 1.153 56.700 55.803 -0.427 0.000 0.840 39 Q CB -0.275 28.076 28.738 -0.645 0.000 0.898 39 Q HN 0.378 nan 8.270 nan 0.000 0.430 40 L N 0.525 121.643 121.223 -0.175 0.000 2.056 40 L HA -0.182 4.160 4.340 0.003 0.000 0.207 40 L C 2.707 179.526 176.870 -0.085 0.000 1.078 40 L CA 1.293 56.072 54.840 -0.102 0.000 0.749 40 L CB -0.517 41.502 42.059 -0.067 0.000 0.901 40 L HN 0.299 nan 8.230 nan 0.000 0.433 41 Q N 0.326 120.072 119.800 -0.090 0.000 2.084 41 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 41 Q C 2.276 178.233 176.000 -0.072 0.000 0.978 41 Q CA 1.826 57.587 55.803 -0.070 0.000 0.844 41 Q CB -0.049 28.649 28.738 -0.067 0.000 0.898 41 Q HN 0.522 nan 8.270 nan 0.000 0.426 42 A N 0.776 123.539 122.820 -0.095 0.000 1.933 42 A HA -0.207 4.114 4.320 0.003 0.000 0.218 42 A C 2.041 179.585 177.584 -0.067 0.000 1.175 42 A CA 1.573 53.560 52.037 -0.084 0.000 0.628 42 A CB -0.504 18.432 19.000 -0.107 0.000 0.814 42 A HN 0.350 nan 8.150 nan 0.000 0.444 43 R N 0.015 120.472 120.500 -0.071 0.000 2.075 43 R HA 0.031 4.373 4.340 0.003 0.000 0.232 43 R C 1.749 178.026 176.300 -0.039 0.000 1.126 43 R CA 1.615 57.684 56.100 -0.052 0.000 0.963 43 R CB -0.554 29.715 30.300 -0.051 0.000 0.858 43 R HN 0.528 nan 8.270 nan 0.000 0.435 44 I N 0.213 120.759 120.570 -0.040 0.000 2.394 44 I HA -0.169 4.003 4.170 0.003 0.000 0.251 44 I C 0.873 176.973 176.117 -0.027 0.000 1.136 44 I CA 0.559 61.841 61.300 -0.031 0.000 1.425 44 I CB -0.031 37.951 38.000 -0.030 0.000 1.079 44 I HN 0.114 nan 8.210 nan 0.000 0.425 45 L N 0.000 121.204 121.223 -0.032 0.000 2.949 45 L HA 0.000 4.342 4.340 0.003 0.000 0.249 45 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 45 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502