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 2o8a_1_J DATA FIRST_RESID 12 DATA SEQUENCE KGILKNXXXX XXXXXXXXXX XXXXXXXXXX XXKSQKWDEM NILATXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLS PEEREKKRQF EMKRKLHYNE GLNIKLARQL DATA SEQUENCE ISKDLHD 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.599 176.600 -0.002 0.000 0.988 12 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 12 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 13 G N 2.039 110.838 108.800 -0.002 0.000 2.614 13 G HA2 0.371 4.331 3.960 0.000 0.000 0.239 13 G HA3 0.371 4.331 3.960 0.000 0.000 0.239 13 G C 0.646 175.544 174.900 -0.003 0.000 1.240 13 G CA -0.641 44.459 45.100 -0.002 0.000 0.842 13 G HN 0.925 nan 8.290 nan 0.000 0.584 14 I N -1.139 119.430 120.570 -0.003 0.000 4.081 14 I HA 0.403 4.573 4.170 0.000 0.000 0.333 14 I C 0.112 176.227 176.117 -0.004 0.000 1.413 14 I CA -0.469 60.829 61.300 -0.004 0.000 1.110 14 I CB 0.491 38.489 38.000 -0.004 0.000 1.082 14 I HN 0.210 nan 8.210 nan 0.000 0.402 15 L N 2.039 123.261 121.223 -0.003 0.000 2.283 15 L HA 0.366 4.706 4.340 0.000 0.000 0.287 15 L C 1.082 177.950 176.870 -0.003 0.000 1.073 15 L CA 0.360 55.199 54.840 -0.003 0.000 0.822 15 L CB 0.739 42.797 42.059 -0.001 0.000 1.186 15 L HN 0.105 nan 8.230 nan 0.000 0.436 16 K N 2.234 122.631 120.400 -0.004 0.000 2.025 16 K HA -0.056 4.264 4.320 0.000 0.000 0.207 16 K C 0.602 177.200 176.600 -0.004 0.000 1.049 16 K CA 1.430 57.715 56.287 -0.004 0.000 0.933 16 K CB -0.015 32.481 32.500 -0.006 0.000 0.714 16 K HN 0.822 nan 8.250 nan 0.000 0.438 45 S N 0.869 116.537 115.700 -0.054 0.000 2.503 45 S HA 0.265 4.735 4.470 0.000 0.000 0.301 45 S C -1.237 173.299 174.600 -0.107 0.000 1.087 45 S CA -0.810 57.348 58.200 -0.070 0.000 1.042 45 S CB 1.585 64.751 63.200 -0.058 0.000 1.043 45 S HN 0.511 nan 8.310 nan 0.000 0.489 46 Q N 2.441 122.153 119.800 -0.146 0.000 2.286 46 Q HA 0.321 4.661 4.340 0.000 0.000 0.257 46 Q C -0.983 174.826 176.000 -0.318 0.000 0.941 46 Q CA 0.291 55.947 55.803 -0.245 0.000 0.912 46 Q CB 0.546 29.113 28.738 -0.285 0.000 1.192 46 Q HN 0.583 nan 8.270 nan 0.000 0.410 47 K N 3.170 123.343 120.400 -0.379 0.000 2.480 47 K HA 0.394 4.714 4.320 0.000 0.000 0.258 47 K C -1.158 175.171 176.600 -0.451 0.000 0.990 47 K CA -0.658 55.419 56.287 -0.351 0.000 0.857 47 K CB 1.423 33.843 32.500 -0.134 0.000 1.384 47 K HN 0.502 nan 8.250 nan 0.000 0.446 48 W N 1.021 122.321 121.300 -0.001 0.000 2.469 48 W HA 0.160 4.820 4.660 -0.000 0.000 0.320 48 W C 0.272 176.790 176.519 -0.001 0.000 1.086 48 W CA -0.400 56.944 57.345 -0.001 0.000 1.211 48 W CB 0.898 30.357 29.460 -0.001 0.000 1.298 48 W HN 0.426 nan 8.180 nan 0.000 0.525 49 D N 3.406 123.961 120.400 0.258 0.000 2.455 49 D HA -0.046 4.594 4.640 0.000 0.000 0.234 49 D C 1.206 177.587 176.300 0.135 0.000 1.224 49 D CA 0.415 54.504 54.000 0.148 0.000 0.999 49 D CB 0.441 41.307 40.800 0.110 0.000 1.072 49 D HN 0.386 nan 8.370 nan 0.000 0.514 50 E N 2.485 122.755 120.200 0.117 0.000 2.171 50 E HA -0.223 4.127 4.350 0.000 0.000 0.197 50 E C 1.509 178.134 176.600 0.041 0.000 0.997 50 E CA 0.819 57.264 56.400 0.075 0.000 0.810 50 E CB 0.003 29.741 29.700 0.063 0.000 0.738 50 E HN 0.492 nan 8.360 nan 0.000 0.467 51 M N 1.286 120.911 119.600 0.041 0.000 2.132 51 M HA -0.101 4.379 4.480 0.000 0.000 0.263 51 M C 1.797 178.111 176.300 0.023 0.000 1.065 51 M CA 1.121 56.437 55.300 0.026 0.000 1.122 51 M CB -0.484 32.131 32.600 0.025 0.000 1.365 51 M HN 0.025 nan 8.290 nan 0.000 0.411 52 N N 0.643 119.365 118.700 0.036 0.000 2.120 52 N HA -0.158 4.582 4.740 0.000 0.000 0.188 52 N C 1.532 177.052 175.510 0.017 0.000 1.024 52 N CA 1.623 54.692 53.050 0.033 0.000 0.852 52 N CB -0.023 38.496 38.487 0.053 0.000 1.003 52 N HN 0.274 nan 8.380 nan 0.000 0.424 53 I N 1.846 122.425 120.570 0.014 0.000 2.163 53 I HA -0.252 3.918 4.170 0.000 0.000 0.243 53 I C 2.519 178.616 176.117 -0.034 0.000 1.085 53 I CA 0.791 62.073 61.300 -0.029 0.000 1.347 53 I CB -1.390 36.572 38.000 -0.065 0.000 1.044 53 I HN 0.209 nan 8.210 nan 0.000 0.408 54 L N 0.758 121.969 121.223 -0.020 0.000 2.046 54 L HA -0.170 4.170 4.340 0.000 0.000 0.208 54 L C 2.710 179.569 176.870 -0.018 0.000 1.077 54 L CA 1.486 56.313 54.840 -0.021 0.000 0.747 54 L CB -0.679 41.373 42.059 -0.011 0.000 0.896 54 L HN 0.218 nan 8.230 nan 0.000 0.432 55 A N -0.466 122.348 122.820 -0.009 0.000 2.121 55 A HA -0.049 4.271 4.320 0.000 0.000 0.218 55 A C 1.391 178.968 177.584 -0.011 0.000 1.154 55 A CA 1.186 53.219 52.037 -0.007 0.000 0.679 55 A CB -0.803 18.197 19.000 0.000 0.000 0.795 55 A HN 0.511 nan 8.150 nan 0.000 0.458 131 S N 0.703 116.398 115.700 -0.008 0.000 2.608 131 S HA 0.528 4.998 4.470 0.000 0.000 0.261 131 S C -1.492 173.107 174.600 -0.003 0.000 1.314 131 S CA -0.048 58.149 58.200 -0.006 0.000 0.992 131 S CB 1.102 64.297 63.200 -0.008 0.000 0.935 131 S HN 0.661 nan 8.310 nan 0.000 0.564 132 P HA 0.172 nan 4.420 nan 0.000 0.239 132 P C 0.805 178.106 177.300 0.002 0.000 1.188 132 P CA 0.291 63.392 63.100 0.001 0.000 0.794 132 P CB 0.190 31.890 31.700 0.001 0.000 0.937 133 E N 0.529 120.729 120.200 -0.000 0.000 2.127 133 E HA -0.088 4.262 4.350 0.000 0.000 0.191 133 E C 1.585 178.185 176.600 -0.000 0.000 0.964 133 E CA 0.506 56.906 56.400 0.000 0.000 0.832 133 E CB 0.001 29.700 29.700 -0.002 0.000 0.790 133 E HN 0.096 nan 8.360 nan 0.000 0.465 134 E N 0.354 120.551 120.200 -0.005 0.000 2.077 134 E HA -0.205 4.145 4.350 0.000 0.000 0.193 134 E C 2.118 178.716 176.600 -0.002 0.000 0.989 134 E CA 1.055 57.449 56.400 -0.009 0.000 0.800 134 E CB 0.003 29.694 29.700 -0.016 0.000 0.746 134 E HN -0.013 nan 8.360 nan 0.000 0.452 135 R N 1.054 121.555 120.500 0.002 0.000 2.115 135 R HA -0.157 4.183 4.340 0.000 0.000 0.230 135 R C 2.009 178.320 176.300 0.018 0.000 1.111 135 R CA 1.577 57.683 56.100 0.009 0.000 0.976 135 R CB 0.002 30.306 30.300 0.007 0.000 0.870 135 R HN 0.106 nan 8.270 nan 0.000 0.445 136 E N 0.340 120.550 120.200 0.016 0.000 2.072 136 E HA -0.149 4.201 4.350 0.000 0.000 0.190 136 E C 1.659 178.278 176.600 0.033 0.000 0.982 136 E CA 1.316 57.729 56.400 0.022 0.000 0.803 136 E CB -0.095 29.615 29.700 0.016 0.000 0.755 136 E HN 0.120 nan 8.360 nan 0.000 0.453 137 K N 0.524 120.941 120.400 0.027 0.000 2.097 137 K HA -0.129 4.191 4.320 0.000 0.000 0.205 137 K C 2.113 178.754 176.600 0.069 0.000 1.050 137 K CA 1.130 57.439 56.287 0.037 0.000 0.938 137 K CB -0.066 32.440 32.500 0.010 0.000 0.718 137 K HN 0.091 nan 8.250 nan 0.000 0.442 138 K N 0.485 120.918 120.400 0.055 0.000 2.097 138 K HA -0.105 4.215 4.320 0.000 0.000 0.205 138 K C 2.198 178.881 176.600 0.139 0.000 1.050 138 K CA 0.706 57.047 56.287 0.090 0.000 0.938 138 K CB 0.040 32.567 32.500 0.046 0.000 0.718 138 K HN 0.001 nan 8.250 nan 0.000 0.442 139 R N 0.575 121.128 120.500 0.088 0.000 2.075 139 R HA -0.107 4.233 4.340 0.000 0.000 0.232 139 R C 2.015 178.360 176.300 0.075 0.000 1.126 139 R CA 1.235 57.379 56.100 0.072 0.000 0.963 139 R CB 0.041 30.368 30.300 0.044 0.000 0.858 139 R HN 0.247 nan 8.270 nan 0.000 0.435 140 Q N -0.308 119.543 119.800 0.084 0.000 2.050 140 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 140 Q C 1.882 177.935 176.000 0.088 0.000 0.980 140 Q CA 1.359 57.206 55.803 0.072 0.000 0.840 140 Q CB -0.607 28.175 28.738 0.072 0.000 0.898 140 Q HN 0.322 nan 8.270 nan 0.000 0.424 141 F N 1.794 121.744 119.950 -0.000 0.000 2.134 141 F HA -0.174 4.353 4.527 0.000 0.000 0.299 141 F C 2.162 177.969 175.800 0.012 0.000 1.097 141 F CA 1.606 59.605 58.000 -0.001 0.000 1.264 141 F CB 0.008 39.006 39.000 -0.003 0.000 1.001 141 F HN 0.083 nan 8.300 nan 0.000 0.479 142 E N -0.337 119.873 120.200 0.016 0.000 2.153 142 E HA -0.248 4.102 4.350 0.000 0.000 0.194 142 E C 2.099 178.644 176.600 -0.091 0.000 0.988 142 E CA 1.431 57.801 56.400 -0.050 0.000 0.811 142 E CB -0.176 29.566 29.700 0.069 0.000 0.746 142 E HN 0.436 nan 8.360 nan 0.000 0.466 143 M N 0.389 119.955 119.600 -0.057 0.000 2.099 143 M HA -0.123 4.357 4.480 0.000 0.000 0.262 143 M C 1.891 178.145 176.300 -0.078 0.000 1.067 143 M CA 1.577 56.851 55.300 -0.044 0.000 1.124 143 M CB 0.125 32.715 32.600 -0.016 0.000 1.353 143 M HN -0.168 nan 8.290 nan 0.000 0.410 144 K N -0.825 119.499 120.400 -0.126 0.000 2.032 144 K HA -0.208 4.112 4.320 0.000 0.000 0.209 144 K C 2.243 178.728 176.600 -0.191 0.000 1.048 144 K CA 1.708 57.904 56.287 -0.152 0.000 0.927 144 K CB -0.203 32.183 32.500 -0.190 0.000 0.712 144 K HN 0.260 nan 8.250 nan 0.000 0.441 145 R N 0.969 121.278 120.500 -0.319 0.000 2.081 145 R HA -0.127 4.213 4.340 0.000 0.000 0.235 145 R C 2.209 178.509 176.300 0.001 0.000 1.131 145 R CA 1.507 57.460 56.100 -0.245 0.000 0.960 145 R CB 0.017 30.093 30.300 -0.372 0.000 0.856 145 R HN 0.032 nan 8.270 nan 0.000 0.436 146 K N 0.297 120.690 120.400 -0.012 0.000 2.057 146 K HA -0.180 4.140 4.320 0.000 0.000 0.207 146 K C 2.032 178.654 176.600 0.037 0.000 1.049 146 K CA 1.351 57.662 56.287 0.041 0.000 0.931 146 K CB -0.140 32.365 32.500 0.009 0.000 0.714 146 K HN 0.134 nan 8.250 nan 0.000 0.440 147 L N 0.434 121.656 121.223 -0.002 0.000 2.109 147 L HA -0.141 4.199 4.340 0.000 0.000 0.207 147 L C 2.241 179.096 176.870 -0.025 0.000 1.086 147 L CA 1.904 56.738 54.840 -0.011 0.000 0.760 147 L CB -0.582 41.465 42.059 -0.020 0.000 0.910 147 L HN 0.273 nan 8.230 nan 0.000 0.437 148 H N -1.222 117.750 119.070 -0.162 0.000 2.357 148 H HA -0.120 4.436 4.556 0.000 0.000 0.301 148 H C 0.224 175.391 175.328 -0.268 0.000 1.082 148 H CA 1.465 57.351 56.048 -0.271 0.000 1.342 148 H CB -0.235 29.254 29.762 -0.455 0.000 1.389 148 H HN 0.420 nan 8.280 nan 0.000 0.511 149 Y N 1.801 122.074 120.300 -0.044 0.000 2.667 149 Y HA 0.072 4.622 4.550 0.000 0.000 0.340 149 Y C 0.553 176.403 175.900 -0.083 0.000 1.303 149 Y CA -0.463 57.591 58.100 -0.077 0.000 1.769 149 Y CB -0.199 38.266 38.460 0.008 0.000 1.804 149 Y HN 0.471 nan 8.280 nan 0.000 0.451 150 N N -0.680 118.010 118.700 -0.017 0.000 2.234 150 N HA 0.006 4.746 4.740 0.000 0.000 0.227 150 N C 0.518 176.018 175.510 -0.016 0.000 1.151 150 N CA -0.040 53.000 53.050 -0.017 0.000 0.865 150 N CB 0.070 38.527 38.487 -0.049 0.000 1.066 150 N HN 0.375 nan 8.380 nan 0.000 0.515 151 E N 0.666 120.867 120.200 0.003 0.000 2.160 151 E HA -0.054 4.296 4.350 0.000 0.000 0.195 151 E C 1.950 178.551 176.600 0.003 0.000 0.991 151 E CA 1.549 57.950 56.400 0.001 0.000 0.810 151 E CB -0.559 29.155 29.700 0.024 0.000 0.742 151 E HN 0.571 nan 8.360 nan 0.000 0.466 152 G N 0.797 109.602 108.800 0.008 0.000 2.469 152 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 152 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 152 G C 1.494 176.393 174.900 -0.002 0.000 1.136 152 G CA 0.573 45.675 45.100 0.003 0.000 0.759 152 G HN 0.190 nan 8.290 nan 0.000 0.562 153 L N -0.132 121.088 121.223 -0.004 0.000 2.131 153 L HA -0.045 4.295 4.340 0.000 0.000 0.210 153 L C 1.680 178.544 176.870 -0.009 0.000 1.092 153 L CA 1.084 55.920 54.840 -0.008 0.000 0.759 153 L CB -0.135 41.917 42.059 -0.012 0.000 0.903 153 L HN 0.211 nan 8.230 nan 0.000 0.435 154 N N -1.217 117.477 118.700 -0.010 0.000 2.214 154 N HA 0.140 4.880 4.740 0.000 0.000 0.214 154 N C 1.378 176.883 175.510 -0.008 0.000 1.132 154 N CA -0.007 53.036 53.050 -0.011 0.000 0.856 154 N CB 0.338 38.816 38.487 -0.015 0.000 1.020 154 N HN 0.185 nan 8.380 nan 0.000 0.509 155 I N 0.696 121.263 120.570 -0.006 0.000 2.179 155 I HA -0.290 3.880 4.170 0.000 0.000 0.242 155 I C 2.136 178.251 176.117 -0.004 0.000 1.088 155 I CA 1.273 62.570 61.300 -0.004 0.000 1.357 155 I CB 0.003 38.002 38.000 -0.003 0.000 1.051 155 I HN 0.098 nan 8.210 nan 0.000 0.409 156 K N 0.381 120.778 120.400 -0.005 0.000 2.009 156 K HA -0.245 4.075 4.320 0.000 0.000 0.210 156 K C 2.089 178.685 176.600 -0.007 0.000 1.049 156 K CA 1.700 57.983 56.287 -0.006 0.000 0.929 156 K CB -0.354 32.141 32.500 -0.007 0.000 0.714 156 K HN 0.128 nan 8.250 nan 0.000 0.440 157 L N 0.732 121.950 121.223 -0.008 0.000 2.012 157 L HA -0.179 4.161 4.340 0.000 0.000 0.210 157 L C 2.143 179.009 176.870 -0.007 0.000 1.073 157 L CA 2.065 56.900 54.840 -0.009 0.000 0.748 157 L CB -0.636 41.418 42.059 -0.009 0.000 0.891 157 L HN 0.175 nan 8.230 nan 0.000 0.431 158 A N -0.387 122.430 122.820 -0.005 0.000 1.917 158 A HA -0.286 4.034 4.320 0.000 0.000 0.219 158 A C 2.446 180.029 177.584 -0.001 0.000 1.182 158 A CA 2.167 54.203 52.037 -0.003 0.000 0.633 158 A CB -0.643 18.355 19.000 -0.002 0.000 0.819 158 A HN 0.528 nan 8.150 nan 0.000 0.448 159 R N -0.966 119.533 120.500 -0.002 0.000 2.073 159 R HA -0.135 4.205 4.340 0.000 0.000 0.234 159 R C 2.540 178.838 176.300 -0.003 0.000 1.134 159 R CA 1.817 57.916 56.100 -0.001 0.000 0.952 159 R CB -0.327 29.971 30.300 -0.002 0.000 0.850 159 R HN 0.697 nan 8.270 nan 0.000 0.433 160 Q N 0.115 119.910 119.800 -0.007 0.000 2.135 160 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 160 Q C 2.065 178.058 176.000 -0.011 0.000 0.981 160 Q CA 1.259 57.054 55.803 -0.013 0.000 0.856 160 Q CB -0.039 28.689 28.738 -0.017 0.000 0.902 160 Q HN 0.355 nan 8.270 nan 0.000 0.425 161 L N -0.203 121.017 121.223 -0.005 0.000 2.156 161 L HA -0.151 4.189 4.340 0.000 0.000 0.208 161 L C 2.069 178.945 176.870 0.010 0.000 1.095 161 L CA 0.770 55.611 54.840 0.002 0.000 0.770 161 L CB -0.147 41.914 42.059 0.002 0.000 0.914 161 L HN 0.275 nan 8.230 nan 0.000 0.439 162 I N -1.600 118.975 120.570 0.009 0.000 2.353 162 I HA -0.233 3.937 4.170 0.000 0.000 0.248 162 I C 2.715 178.845 176.117 0.022 0.000 1.119 162 I CA 0.678 61.987 61.300 0.015 0.000 1.417 162 I CB -0.158 37.849 38.000 0.011 0.000 1.078 162 I HN 0.130 nan 8.210 nan 0.000 0.421 163 S N 1.213 116.922 115.700 0.015 0.000 2.354 163 S HA -0.280 4.190 4.470 0.000 0.000 0.219 163 S C 2.150 176.772 174.600 0.037 0.000 1.035 163 S CA 2.200 60.410 58.200 0.017 0.000 1.037 163 S CB -0.245 62.953 63.200 -0.003 0.000 0.956 163 S HN 0.458 nan 8.310 nan 0.000 0.428 164 K N 0.131 120.539 120.400 0.013 0.000 2.211 164 K HA -0.113 4.207 4.320 0.000 0.000 0.203 164 K C 1.001 177.717 176.600 0.193 0.000 1.050 164 K CA 1.834 58.132 56.287 0.019 0.000 0.945 164 K CB -0.297 32.161 32.500 -0.069 0.000 0.732 164 K HN 0.242 nan 8.250 nan 0.000 0.451 165 D N 1.151 121.617 120.400 0.109 0.000 2.277 165 D HA -0.089 4.551 4.640 0.000 0.000 0.208 165 D C 1.844 178.190 176.300 0.077 0.000 0.962 165 D CA 0.516 54.572 54.000 0.094 0.000 0.865 165 D CB 0.039 40.869 40.800 0.049 0.000 0.939 165 D HN 0.267 nan 8.370 nan 0.000 0.510 166 L N 0.893 122.164 121.223 0.080 0.000 2.072 166 L HA -0.118 4.222 4.340 0.000 0.000 0.205 166 L C 2.323 179.235 176.870 0.069 0.000 1.079 166 L CA 1.420 56.295 54.840 0.058 0.000 0.752 166 L CB -0.467 41.622 42.059 0.050 0.000 0.906 166 L HN 0.115 nan 8.230 nan 0.000 0.436 167 H N -0.502 118.568 119.070 -0.000 0.000 2.489 167 H HA -0.132 4.424 4.556 -0.000 0.000 0.293 167 H C 0.696 176.024 175.328 -0.000 0.000 1.066 167 H CA 0.985 57.033 56.048 -0.000 0.000 1.305 167 H CB -0.698 29.064 29.762 -0.000 0.000 1.386 167 H HN 0.534 nan 8.280 nan 0.000 0.551 168 D N 0.000 120.231 120.400 -0.282 0.000 6.856 168 D HA 0.000 4.640 4.640 0.000 0.000 0.175 168 D CA 0.000 53.815 54.000 -0.308 0.000 0.868 168 D CB 0.000 40.754 40.800 -0.077 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683