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_B 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 3.951 3.960 -0.014 0.000 0.244 154 G C 0.000 174.883 174.900 -0.028 0.000 0.946 154 G CA 0.000 45.091 45.100 -0.014 0.000 0.502 155 G N -0.257 108.525 108.800 -0.030 0.000 2.921 155 G HA2 0.093 4.022 3.960 -0.051 0.000 0.291 155 G HA3 0.093 4.022 3.960 -0.051 0.000 0.291 155 G C 0.182 175.046 174.900 -0.060 0.000 1.370 155 G CA -0.093 44.980 45.100 -0.046 0.000 0.847 155 G HN -0.525 7.755 8.290 -0.017 0.000 0.532 156 I N -0.749 119.765 120.570 -0.094 0.000 2.130 156 I HA -0.119 3.930 4.170 -0.201 0.000 0.234 156 I C 1.235 177.201 176.117 -0.252 0.000 1.067 156 I CA 0.264 61.428 61.300 -0.227 0.000 1.339 156 I CB -0.435 37.340 38.000 -0.375 0.000 1.073 156 I HN 0.105 8.273 8.210 -0.069 0.000 0.405 157 F N -1.090 118.841 119.950 -0.030 0.000 2.059 157 F HA -0.114 4.441 4.527 0.046 0.000 0.289 157 F C 1.492 177.328 175.800 0.060 0.000 1.128 157 F CA 1.591 59.611 58.000 0.035 0.000 1.181 157 F CB -0.308 38.746 39.000 0.089 0.000 1.012 157 F HN -0.440 7.913 8.300 0.089 0.000 0.473 158 S N -0.653 115.198 115.700 0.253 0.000 4.159 158 S HA -0.507 4.051 4.470 0.147 0.000 0.538 158 S C 1.361 176.107 174.600 0.243 0.000 1.709 158 S CA 2.552 60.860 58.200 0.180 0.000 4.084 158 S CB -0.470 62.779 63.200 0.082 0.000 1.097 158 S HN -0.197 8.238 8.310 0.209 0.000 0.454 159 A N 1.364 124.283 122.820 0.166 0.000 1.849 159 A HA -0.346 4.052 4.320 0.131 0.000 0.217 159 A C 1.773 179.459 177.584 0.170 0.000 1.202 159 A CA 3.044 55.166 52.037 0.142 0.000 0.629 159 A CB -0.879 18.177 19.000 0.094 0.000 0.834 159 A HN -0.084 8.141 8.150 0.125 0.000 0.447 160 E N -2.405 117.913 120.200 0.197 0.000 2.267 160 E HA -0.285 4.150 4.350 0.141 0.000 0.197 160 E C 1.407 178.146 176.600 0.233 0.000 0.998 160 E CA 2.529 59.054 56.400 0.208 0.000 0.830 160 E CB -0.110 29.744 29.700 0.258 0.000 0.751 160 E HN -0.399 8.072 8.360 0.186 0.000 0.491 161 F N -1.378 118.653 119.950 0.136 0.000 2.149 161 F HA -0.224 4.294 4.527 -0.015 0.000 0.294 161 F C 1.453 177.308 175.800 0.093 0.000 1.095 161 F CA 2.667 60.694 58.000 0.046 0.000 1.276 161 F CB 0.476 39.471 39.000 -0.008 0.000 1.023 161 F HN -0.824 7.580 8.300 0.430 0.155 0.480 162 L N -0.257 121.074 121.223 0.180 0.000 2.083 162 L HA -0.535 3.913 4.340 0.179 0.000 0.209 162 L C 1.978 178.879 176.870 0.052 0.000 1.083 162 L CA 3.002 57.928 54.840 0.143 0.000 0.752 162 L CB -0.808 41.370 42.059 0.199 0.000 0.899 162 L HN 0.851 9.158 8.230 0.318 0.114 0.433 163 K N -1.684 118.744 120.400 0.048 0.000 2.281 163 K HA -0.266 4.068 4.320 0.025 0.000 0.203 163 K C 0.609 177.197 176.600 -0.020 0.000 1.046 163 K CA 3.055 59.355 56.287 0.022 0.000 0.938 163 K CB 0.149 32.673 32.500 0.039 0.000 0.737 163 K HN 0.037 8.325 8.250 0.084 0.012 0.458 164 V N -6.081 113.793 119.914 -0.066 0.000 2.991 164 V HA 0.160 4.234 4.120 -0.076 0.000 0.355 164 V C -0.970 175.026 176.094 -0.163 0.000 1.384 164 V CA -1.084 61.154 62.300 -0.102 0.000 1.171 164 V CB 0.193 31.962 31.823 -0.090 0.000 1.190 164 V HN -0.532 7.440 8.190 -0.086 0.167 0.540 165 F N 0.330 120.056 119.950 -0.373 0.000 2.577 165 F HA 0.259 4.526 4.527 -0.434 0.000 0.282 165 F C -0.577 175.101 175.800 -0.204 0.000 0.957 165 F CA 0.828 58.558 58.000 -0.449 0.000 1.168 165 F CB 3.127 41.601 39.000 -0.877 0.000 0.958 165 F HN -0.457 7.690 8.300 -0.073 0.109 0.702 166 L N -0.643 120.462 121.223 -0.196 0.000 2.056 166 L HA -0.129 4.001 4.340 -0.350 0.000 0.207 166 L C -1.231 175.525 176.870 -0.190 0.000 1.078 166 L CA 5.238 59.952 54.840 -0.210 0.000 0.749 166 L CB -2.691 39.343 42.059 -0.041 0.000 0.901 166 L HN -0.472 7.747 8.230 -0.019 0.000 0.433 167 P HA -0.050 4.324 4.420 -0.077 0.000 0.220 167 P C 1.376 178.611 177.300 -0.108 0.000 1.152 167 P CA 2.498 65.542 63.100 -0.094 0.000 0.812 167 P CB -0.554 31.108 31.700 -0.063 0.000 0.792 168 S N -0.320 115.291 115.700 -0.148 0.000 2.370 168 S HA -0.345 4.065 4.470 -0.100 0.000 0.226 168 S C 2.087 176.601 174.600 -0.143 0.000 1.033 168 S CA 3.561 61.677 58.200 -0.140 0.000 1.011 168 S CB -0.622 62.485 63.200 -0.155 0.000 0.852 168 S HN -0.006 8.203 8.310 -0.168 0.000 0.457 169 L N 1.002 122.105 121.223 -0.199 0.000 1.989 169 L HA -0.362 3.890 4.340 -0.147 0.000 0.211 169 L C 2.613 179.552 176.870 0.115 0.000 1.071 169 L CA 2.645 57.424 54.840 -0.101 0.000 0.749 169 L CB -0.447 41.524 42.059 -0.146 0.000 0.890 169 L HN -0.841 7.203 8.230 -0.297 0.008 0.431 170 L N -1.809 119.442 121.223 0.046 0.000 2.042 170 L HA -0.316 4.097 4.340 0.122 0.000 0.210 170 L C 2.518 179.425 176.870 0.063 0.000 1.076 170 L CA 3.520 58.401 54.840 0.069 0.000 0.749 170 L CB -0.756 41.296 42.059 -0.012 0.000 0.893 170 L HN -0.714 7.489 8.230 -0.044 0.000 0.432 171 L N -2.082 119.141 121.223 0.000 0.000 2.046 171 L HA -0.537 3.798 4.340 -0.009 0.000 0.208 171 L C 2.262 179.114 176.870 -0.031 0.000 1.077 171 L CA 3.415 58.244 54.840 -0.018 0.000 0.747 171 L CB -0.952 41.084 42.059 -0.039 0.000 0.896 171 L HN -0.205 8.010 8.230 -0.025 0.000 0.432 172 S N 0.130 115.786 115.700 -0.073 0.000 2.353 172 S HA -0.382 4.016 4.470 -0.119 0.000 0.222 172 S C 2.218 176.722 174.600 -0.160 0.000 1.035 172 S CA 4.399 62.506 58.200 -0.156 0.000 1.025 172 S CB -0.344 62.693 63.200 -0.272 0.000 0.902 172 S HN 0.141 8.331 8.310 -0.072 0.077 0.440 173 H N 2.091 121.132 119.070 -0.048 0.000 2.293 173 H HA -0.285 4.253 4.556 -0.030 0.000 0.300 173 H C 2.512 177.823 175.328 -0.028 0.000 1.082 173 H CA 4.180 60.206 56.048 -0.036 0.000 1.308 173 H CB -0.094 29.644 29.762 -0.040 0.000 1.375 173 H HN -0.398 7.845 8.280 -0.063 0.000 0.495 174 L N -1.290 119.995 121.223 0.103 0.000 1.989 174 L HA -0.467 3.901 4.340 0.047 0.000 0.211 174 L C 2.212 179.094 176.870 0.019 0.000 1.071 174 L CA 3.355 58.223 54.840 0.045 0.000 0.749 174 L CB -0.496 41.578 42.059 0.025 0.000 0.890 174 L HN -0.026 8.279 8.230 0.124 0.000 0.431 175 L N -2.676 118.547 121.223 -0.000 0.000 2.046 175 L HA -0.462 3.870 4.340 -0.013 0.000 0.208 175 L C 2.098 178.958 176.870 -0.016 0.000 1.077 175 L CA 2.874 57.704 54.840 -0.016 0.000 0.747 175 L CB -0.787 41.252 42.059 -0.033 0.000 0.896 175 L HN 0.284 8.402 8.230 -0.003 0.110 0.432 176 A N -0.232 122.576 122.820 -0.020 0.000 1.865 176 A HA -0.360 3.945 4.320 -0.025 0.000 0.217 176 A C 1.980 179.569 177.584 0.008 0.000 1.191 176 A CA 3.120 55.146 52.037 -0.018 0.000 0.623 176 A CB -0.919 18.058 19.000 -0.038 0.000 0.826 176 A HN 0.102 8.058 8.150 -0.028 0.176 0.444 177 I N -2.579 118.005 120.570 0.023 0.000 2.194 177 I HA -0.620 3.568 4.170 0.031 0.000 0.246 177 I C 1.991 178.127 176.117 0.031 0.000 1.093 177 I CA 3.770 65.088 61.300 0.030 0.000 1.355 177 I CB -0.489 37.532 38.000 0.035 0.000 1.046 177 I HN 0.363 8.591 8.210 0.030 0.000 0.413 178 G N -0.828 107.987 108.800 0.026 0.000 2.440 178 G HA2 -0.377 3.607 3.960 0.041 0.000 0.218 178 G HA3 -0.377 3.595 3.960 0.020 0.000 0.218 178 G C 1.024 175.956 174.900 0.052 0.000 1.154 178 G CA 2.124 47.244 45.100 0.033 0.000 0.767 178 G HN -0.327 7.971 8.290 0.019 0.004 0.552 179 L N 1.480 122.722 121.223 0.031 0.000 1.989 179 L HA -0.474 3.882 4.340 0.028 0.000 0.211 179 L C 2.293 179.219 176.870 0.093 0.000 1.071 179 L CA 2.518 57.382 54.840 0.041 0.000 0.749 179 L CB -0.554 41.510 42.059 0.007 0.000 0.890 179 L HN -0.399 7.749 8.230 0.013 0.089 0.431 180 G N -1.498 107.339 108.800 0.062 0.000 2.446 180 G HA2 -0.409 3.586 3.960 0.059 0.000 0.217 180 G HA3 -0.409 3.576 3.960 0.042 0.000 0.217 180 G C 1.158 176.098 174.900 0.068 0.000 1.168 180 G CA 2.147 47.283 45.100 0.059 0.000 0.771 180 G HN -0.436 7.880 8.290 0.042 0.000 0.551 181 I N 2.568 123.180 120.570 0.069 0.000 2.163 181 I HA -0.584 3.606 4.170 0.033 0.000 0.243 181 I C 1.201 177.364 176.117 0.075 0.000 1.085 181 I CA 3.979 65.314 61.300 0.059 0.000 1.347 181 I CB -0.245 37.789 38.000 0.056 0.000 1.044 181 I HN -0.285 7.963 8.210 0.064 0.000 0.408 182 Y N 0.441 120.739 120.300 -0.003 0.000 2.097 182 Y HA -0.498 4.051 4.550 -0.003 0.000 0.282 182 Y C 1.972 177.870 175.900 -0.003 0.000 1.152 182 Y CA 4.178 62.276 58.100 -0.003 0.000 1.136 182 Y CB 0.227 38.685 38.460 -0.004 0.000 0.975 182 Y HN -0.583 7.833 8.280 0.227 0.000 0.498 183 I N -2.737 117.924 120.570 0.152 0.000 2.226 183 I HA -0.608 3.575 4.170 0.022 0.000 0.245 183 I C 2.514 178.609 176.117 -0.038 0.000 1.100 183 I CA 3.087 64.419 61.300 0.053 0.000 1.374 183 I CB -0.314 37.746 38.000 0.101 0.000 1.057 183 I HN -0.336 8.027 8.210 0.256 0.000 0.413 184 G N -0.622 108.169 108.800 -0.016 0.000 2.421 184 G HA2 -0.304 3.644 3.960 -0.021 0.000 0.216 184 G HA3 -0.304 3.649 3.960 -0.012 0.000 0.216 184 G C 0.833 175.697 174.900 -0.059 0.000 1.171 184 G CA 1.748 46.832 45.100 -0.027 0.000 0.775 184 G HN 0.486 8.678 8.290 0.018 0.110 0.543 185 R N -0.627 119.821 120.500 -0.085 0.000 2.200 185 R HA -0.204 4.094 4.340 -0.069 0.000 0.234 185 R C 0.836 177.054 176.300 -0.136 0.000 1.127 185 R CA 1.725 57.763 56.100 -0.104 0.000 0.989 185 R CB -0.247 29.983 30.300 -0.117 0.000 0.869 185 R HN 0.133 8.357 8.270 -0.076 0.000 0.459 186 R N -1.702 118.690 120.500 -0.178 0.000 2.893 186 R HA 0.085 4.338 4.340 -0.145 0.000 0.317 186 R C -0.201 176.043 176.300 -0.094 0.000 1.239 186 R CA -0.019 55.982 56.100 -0.165 0.000 1.128 186 R CB -0.339 29.809 30.300 -0.252 0.000 1.377 186 R HN -0.533 7.461 8.270 -0.191 0.161 0.583 187 L N -0.205 120.976 121.223 -0.069 0.000 2.129 187 L HA 0.025 4.342 4.340 -0.037 0.000 0.200 187 L C 1.133 177.982 176.870 -0.035 0.000 1.159 187 L CA 0.918 55.732 54.840 -0.042 0.000 0.795 187 L CB 0.596 42.636 42.059 -0.032 0.000 0.951 187 L HN -0.323 7.773 8.230 -0.072 0.091 0.463 188 T N 0.000 114.535 114.554 -0.031 0.000 0.000 188 T HA 0.000 4.337 4.350 -0.022 0.000 0.000 188 T CA 0.000 62.085 62.100 -0.025 0.000 0.000 188 T CB 0.000 68.856 68.868 -0.020 0.000 0.000 188 T HN 0.000 8.221 8.240 -0.032 0.000 0.000