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 2ka2_1_A DATA FIRST_RESID 154 DATA SEQUENCE GGIFSAEFLK VFLPSLLLSH LLAIGLGIYI GRRLT 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 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 154 G C 0.000 174.885 174.900 -0.025 0.000 0.946 154 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 155 G N -1.679 107.109 108.800 -0.020 0.000 2.557 155 G HA2 0.346 4.259 3.960 -0.079 0.000 0.292 155 G HA3 0.346 4.279 3.960 -0.046 0.000 0.292 155 G C 0.200 175.045 174.900 -0.093 0.000 1.237 155 G CA -1.033 44.032 45.100 -0.058 0.000 0.978 155 G HN -0.067 8.227 8.290 0.007 0.000 0.498 156 I N -1.000 119.456 120.570 -0.189 0.000 2.141 156 I HA -0.314 3.706 4.170 -0.250 0.000 0.236 156 I C 0.821 176.753 176.117 -0.308 0.000 1.071 156 I CA 1.439 62.537 61.300 -0.337 0.000 1.345 156 I CB 0.152 37.782 38.000 -0.616 0.000 1.066 156 I HN -0.090 8.000 8.210 -0.200 0.000 0.406 157 F N -1.125 118.813 119.950 -0.021 0.000 2.234 157 F HA -0.048 4.501 4.527 0.036 0.000 0.296 157 F C 0.876 176.722 175.800 0.077 0.000 1.089 157 F CA 1.201 59.226 58.000 0.041 0.000 1.343 157 F CB -0.586 38.467 39.000 0.088 0.000 1.040 157 F HN -0.277 7.856 8.300 -0.278 0.000 0.498 158 S N -0.344 115.506 115.700 0.250 0.000 4.157 158 S HA -0.522 4.073 4.470 0.209 0.000 0.538 158 S C 1.727 176.464 174.600 0.227 0.000 1.476 158 S CA 2.585 60.905 58.200 0.200 0.000 3.851 158 S CB -0.878 62.386 63.200 0.106 0.000 1.659 158 S HN -0.005 8.430 8.310 0.207 0.000 0.454 159 A N 1.685 124.604 122.820 0.166 0.000 1.865 159 A HA -0.320 4.072 4.320 0.119 0.000 0.217 159 A C 1.826 179.499 177.584 0.147 0.000 1.191 159 A CA 2.833 54.950 52.037 0.134 0.000 0.623 159 A CB -0.848 18.210 19.000 0.097 0.000 0.826 159 A HN 0.098 8.331 8.150 0.138 0.000 0.444 160 E N -1.070 119.239 120.200 0.183 0.000 2.023 160 E HA -0.346 4.061 4.350 0.096 0.000 0.196 160 E C 2.076 178.758 176.600 0.137 0.000 1.003 160 E CA 2.969 59.461 56.400 0.153 0.000 0.809 160 E CB 0.057 29.876 29.700 0.199 0.000 0.755 160 E HN -0.425 8.059 8.360 0.206 0.000 0.449 161 F N -1.031 118.958 119.950 0.065 0.000 2.095 161 F HA -0.326 4.146 4.527 -0.093 0.000 0.298 161 F C 1.765 177.617 175.800 0.087 0.000 1.104 161 F CA 2.966 60.968 58.000 0.003 0.000 1.232 161 F CB -0.041 38.977 39.000 0.029 0.000 0.987 161 F HN -0.325 8.243 8.300 0.447 0.000 0.475 162 L N -1.401 119.936 121.223 0.190 0.000 2.083 162 L HA -0.519 3.931 4.340 0.183 0.000 0.209 162 L C 1.790 178.692 176.870 0.054 0.000 1.083 162 L CA 2.903 57.832 54.840 0.148 0.000 0.752 162 L CB -0.577 41.602 42.059 0.200 0.000 0.899 162 L HN 0.714 9.029 8.230 0.333 0.116 0.433 163 K N 0.360 120.786 120.400 0.043 0.000 2.211 163 K HA -0.241 4.091 4.320 0.020 0.000 0.204 163 K C 0.547 177.132 176.600 -0.024 0.000 1.047 163 K CA 3.171 59.467 56.287 0.015 0.000 0.935 163 K CB 0.231 32.746 32.500 0.026 0.000 0.728 163 K HN 0.485 8.571 8.250 0.078 0.211 0.452 164 V N -7.557 112.317 119.914 -0.066 0.000 2.940 164 V HA 0.214 4.295 4.120 -0.065 0.000 0.366 164 V C -1.652 174.376 176.094 -0.110 0.000 1.353 164 V CA -1.063 61.183 62.300 -0.090 0.000 1.232 164 V CB -0.035 31.730 31.823 -0.098 0.000 1.278 164 V HN -0.582 7.412 8.190 -0.086 0.144 0.546 165 F N 1.352 121.112 119.950 -0.316 0.000 2.557 165 F HA 0.237 4.568 4.527 -0.328 0.000 0.300 165 F C -0.762 174.941 175.800 -0.163 0.000 0.867 165 F CA 2.284 60.071 58.000 -0.355 0.000 1.085 165 F CB 3.121 41.707 39.000 -0.690 0.000 0.907 165 F HN -0.184 7.926 8.300 -0.038 0.167 0.700 166 L N -0.123 121.017 121.223 -0.139 0.000 2.017 166 L HA -0.159 4.022 4.340 -0.265 0.000 0.208 166 L C -1.033 175.739 176.870 -0.163 0.000 1.073 166 L CA 5.725 60.466 54.840 -0.165 0.000 0.745 166 L CB -2.738 39.301 42.059 -0.033 0.000 0.894 166 L HN 0.127 8.251 8.230 0.003 0.107 0.432 167 P HA -0.094 4.285 4.420 -0.069 0.000 0.218 167 P C 1.674 178.917 177.300 -0.095 0.000 1.152 167 P CA 2.490 65.541 63.100 -0.081 0.000 0.826 167 P CB -0.586 31.082 31.700 -0.054 0.000 0.790 168 S N 0.437 116.062 115.700 -0.124 0.000 2.359 168 S HA -0.331 4.090 4.470 -0.082 0.000 0.224 168 S C 2.401 176.924 174.600 -0.128 0.000 1.035 168 S CA 3.911 62.041 58.200 -0.117 0.000 1.018 168 S CB -0.480 62.651 63.200 -0.116 0.000 0.876 168 S HN -0.051 8.179 8.310 -0.133 0.000 0.448 169 L N 0.266 121.368 121.223 -0.202 0.000 2.017 169 L HA -0.308 3.962 4.340 -0.117 0.000 0.208 169 L C 2.565 179.496 176.870 0.102 0.000 1.073 169 L CA 2.864 57.642 54.840 -0.104 0.000 0.745 169 L CB -0.371 41.566 42.059 -0.204 0.000 0.894 169 L HN -0.611 7.431 8.230 -0.312 0.000 0.432 170 L N -1.127 120.104 121.223 0.012 0.000 1.990 170 L HA -0.444 3.931 4.340 0.058 0.000 0.213 170 L C 2.475 179.371 176.870 0.044 0.000 1.072 170 L CA 3.141 58.000 54.840 0.033 0.000 0.755 170 L CB -0.640 41.402 42.059 -0.028 0.000 0.889 170 L HN -0.797 7.389 8.230 -0.074 0.000 0.432 171 L N -2.299 118.921 121.223 -0.005 0.000 2.012 171 L HA -0.542 3.791 4.340 -0.011 0.000 0.210 171 L C 2.354 179.208 176.870 -0.027 0.000 1.073 171 L CA 3.431 58.260 54.840 -0.018 0.000 0.748 171 L CB -0.806 41.232 42.059 -0.036 0.000 0.891 171 L HN 0.077 8.290 8.230 -0.028 0.000 0.431 172 S N -0.106 115.557 115.700 -0.062 0.000 2.353 172 S HA -0.395 4.008 4.470 -0.112 0.000 0.222 172 S C 2.331 176.838 174.600 -0.155 0.000 1.035 172 S CA 4.279 62.394 58.200 -0.141 0.000 1.025 172 S CB -0.369 62.684 63.200 -0.243 0.000 0.902 172 S HN -0.229 7.977 8.310 -0.059 0.069 0.440 173 H N 2.039 121.079 119.070 -0.050 0.000 2.293 173 H HA -0.273 4.264 4.556 -0.032 0.000 0.300 173 H C 2.620 177.929 175.328 -0.030 0.000 1.082 173 H CA 4.099 60.124 56.048 -0.039 0.000 1.308 173 H CB 0.006 29.742 29.762 -0.044 0.000 1.375 173 H HN -0.230 8.046 8.280 -0.006 0.000 0.495 174 L N -1.194 120.089 121.223 0.099 0.000 1.989 174 L HA -0.449 3.919 4.340 0.046 0.000 0.211 174 L C 2.084 178.965 176.870 0.018 0.000 1.071 174 L CA 3.277 58.143 54.840 0.044 0.000 0.749 174 L CB -0.453 41.621 42.059 0.024 0.000 0.890 174 L HN 0.334 8.634 8.230 0.116 0.000 0.431 175 L N -2.554 118.668 121.223 -0.001 0.000 2.043 175 L HA -0.501 3.832 4.340 -0.012 0.000 0.212 175 L C 2.066 178.927 176.870 -0.016 0.000 1.075 175 L CA 2.948 57.778 54.840 -0.016 0.000 0.752 175 L CB -0.815 41.224 42.059 -0.033 0.000 0.891 175 L HN 0.530 8.638 8.230 -0.002 0.121 0.432 176 A N -0.405 122.403 122.820 -0.020 0.000 1.908 176 A HA -0.352 3.953 4.320 -0.026 0.000 0.218 176 A C 2.087 179.674 177.584 0.006 0.000 1.181 176 A CA 3.167 55.193 52.037 -0.018 0.000 0.627 176 A CB -0.926 18.053 19.000 -0.034 0.000 0.818 176 A HN -0.180 7.947 8.150 -0.027 0.006 0.445 177 I N -2.545 118.036 120.570 0.019 0.000 2.208 177 I HA -0.491 3.695 4.170 0.027 0.000 0.245 177 I C 2.253 178.387 176.117 0.029 0.000 1.097 177 I CA 1.685 63.000 61.300 0.026 0.000 1.363 177 I CB -1.440 36.577 38.000 0.028 0.000 1.051 177 I HN -0.229 7.912 8.210 0.023 0.083 0.413 178 G N -0.612 108.203 108.800 0.025 0.000 2.446 178 G HA2 -0.350 3.636 3.960 0.044 0.000 0.217 178 G HA3 -0.350 3.624 3.960 0.024 0.000 0.217 178 G C 1.395 176.329 174.900 0.057 0.000 1.168 178 G CA 2.149 47.270 45.100 0.036 0.000 0.771 178 G HN -0.328 7.888 8.290 0.017 0.084 0.551 179 L N 1.600 122.842 121.223 0.031 0.000 1.990 179 L HA -0.496 3.862 4.340 0.031 0.000 0.213 179 L C 2.325 179.246 176.870 0.085 0.000 1.072 179 L CA 2.558 57.421 54.840 0.039 0.000 0.755 179 L CB -0.632 41.428 42.059 0.001 0.000 0.889 179 L HN -0.377 7.782 8.230 0.011 0.077 0.432 180 G N -1.385 107.449 108.800 0.056 0.000 2.469 180 G HA2 -0.400 3.591 3.960 0.052 0.000 0.219 180 G HA3 -0.400 3.583 3.960 0.038 0.000 0.219 180 G C 1.431 176.370 174.900 0.064 0.000 1.150 180 G CA 2.239 47.370 45.100 0.053 0.000 0.763 180 G HN -0.309 8.004 8.290 0.038 0.000 0.561 181 I N 2.295 122.906 120.570 0.068 0.000 2.179 181 I HA -0.416 3.774 4.170 0.033 0.000 0.242 181 I C 1.289 177.450 176.117 0.073 0.000 1.088 181 I CA 1.902 63.236 61.300 0.058 0.000 1.357 181 I CB -1.247 36.786 38.000 0.055 0.000 1.051 181 I HN -0.434 7.732 8.210 0.064 0.083 0.409 182 Y N 1.065 121.363 120.300 -0.003 0.000 2.128 182 Y HA -0.494 4.054 4.550 -0.003 0.000 0.284 182 Y C 2.463 178.361 175.900 -0.003 0.000 1.154 182 Y CA 4.504 62.601 58.100 -0.004 0.000 1.149 182 Y CB 0.051 38.508 38.460 -0.005 0.000 0.976 182 Y HN -0.315 8.100 8.280 0.226 0.000 0.505 183 I N -2.522 118.153 120.570 0.175 0.000 2.179 183 I HA -0.657 3.579 4.170 0.109 0.000 0.242 183 I C 2.198 178.311 176.117 -0.005 0.000 1.088 183 I CA 3.659 65.012 61.300 0.089 0.000 1.357 183 I CB -0.317 37.738 38.000 0.092 0.000 1.051 183 I HN -0.110 8.232 8.210 0.220 0.000 0.409 184 G N -1.662 107.137 108.800 -0.001 0.000 2.433 184 G HA2 -0.285 3.667 3.960 -0.014 0.000 0.216 184 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.216 184 G C 1.689 176.557 174.900 -0.052 0.000 1.186 184 G CA 1.823 46.912 45.100 -0.019 0.000 0.779 184 G HN 0.161 8.466 8.290 0.025 0.000 0.543 185 R N -0.496 119.957 120.500 -0.077 0.000 2.200 185 R HA -0.248 4.048 4.340 -0.073 0.000 0.234 185 R C 1.636 177.846 176.300 -0.149 0.000 1.127 185 R CA 1.789 57.825 56.100 -0.106 0.000 0.989 185 R CB -0.969 29.260 30.300 -0.118 0.000 0.869 185 R HN 0.193 8.318 8.270 -0.062 0.107 0.459 186 R N -2.966 117.417 120.500 -0.194 0.000 2.200 186 R HA -0.099 4.113 4.340 -0.213 0.000 0.208 186 R C 1.397 177.638 176.300 -0.099 0.000 1.033 186 R CA 0.407 56.390 56.100 -0.195 0.000 1.000 186 R CB -0.534 29.617 30.300 -0.248 0.000 0.906 186 R HN -0.535 7.470 8.270 -0.188 0.152 0.462 187 L N -1.884 119.297 121.223 -0.069 0.000 1.899 187 L HA -0.203 4.118 4.340 -0.033 0.000 0.223 187 L C 1.038 177.885 176.870 -0.039 0.000 1.088 187 L CA 2.592 57.408 54.840 -0.041 0.000 0.788 187 L CB 0.332 42.374 42.059 -0.028 0.000 0.889 187 L HN -0.147 7.874 8.230 -0.073 0.166 0.431 188 T N 0.000 114.532 114.554 -0.036 0.000 0.000 188 T HA 0.000 4.329 4.350 -0.035 0.000 0.000 188 T CA 0.000 62.082 62.100 -0.031 0.000 0.000 188 T CB 0.000 68.855 68.868 -0.022 0.000 0.000 188 T HN 0.000 8.219 8.240 -0.035 0.000 0.000