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 2ka1_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 3.946 3.960 -0.023 0.000 0.244 154 G C 0.000 174.880 174.900 -0.033 0.000 0.946 154 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 155 G N -0.917 107.863 108.800 -0.034 0.000 2.683 155 G HA2 0.214 4.150 3.960 -0.039 0.000 0.260 155 G HA3 0.214 4.154 3.960 -0.033 0.000 0.260 155 G C 0.210 175.082 174.900 -0.046 0.000 1.238 155 G CA -0.793 44.285 45.100 -0.036 0.000 0.934 155 G HN -0.174 8.097 8.290 -0.032 0.000 0.534 156 I N -0.471 120.060 120.570 -0.064 0.000 2.130 156 I HA -0.189 3.872 4.170 -0.182 0.000 0.234 156 I C 0.990 176.968 176.117 -0.231 0.000 1.067 156 I CA 1.472 62.651 61.300 -0.202 0.000 1.339 156 I CB 0.116 37.905 38.000 -0.352 0.000 1.073 156 I HN -0.073 8.121 8.210 -0.027 0.000 0.405 157 F N -1.093 118.863 119.950 0.011 0.000 2.049 157 F HA -0.068 4.494 4.527 0.057 0.000 0.288 157 F C 1.511 177.337 175.800 0.044 0.000 1.141 157 F CA 1.593 59.627 58.000 0.057 0.000 1.165 157 F CB -0.040 39.046 39.000 0.143 0.000 1.012 157 F HN -0.461 7.941 8.300 0.171 0.000 0.475 158 S N -0.876 114.971 115.700 0.244 0.000 4.158 158 S HA -0.499 3.993 4.470 0.037 0.000 0.535 158 S C 1.518 176.212 174.600 0.155 0.000 1.843 158 S CA 1.739 60.006 58.200 0.111 0.000 4.225 158 S CB -0.816 62.413 63.200 0.048 0.000 0.460 158 S HN -0.239 8.236 8.310 0.275 0.000 0.454 159 A N 0.998 123.896 122.820 0.130 0.000 1.851 159 A HA -0.315 4.066 4.320 0.102 0.000 0.216 159 A C 1.670 179.349 177.584 0.158 0.000 1.195 159 A CA 2.943 55.052 52.037 0.119 0.000 0.622 159 A CB -0.777 18.274 19.000 0.084 0.000 0.831 159 A HN -0.037 8.162 8.150 0.105 0.015 0.444 160 E N -1.088 119.230 120.200 0.197 0.000 2.012 160 E HA -0.324 4.108 4.350 0.138 0.000 0.197 160 E C 1.979 178.698 176.600 0.197 0.000 1.007 160 E CA 2.577 59.097 56.400 0.200 0.000 0.816 160 E CB -0.381 29.487 29.700 0.280 0.000 0.762 160 E HN -0.375 8.107 8.360 0.202 0.000 0.451 161 F N -1.941 118.066 119.950 0.094 0.000 2.087 161 F HA -0.345 4.135 4.527 -0.078 0.000 0.299 161 F C 2.113 177.938 175.800 0.042 0.000 1.100 161 F CA 2.653 60.645 58.000 -0.014 0.000 1.226 161 F CB -0.154 38.801 39.000 -0.074 0.000 0.983 161 F HN -0.393 8.189 8.300 0.470 0.000 0.479 162 L N -1.862 119.601 121.223 0.399 0.000 2.083 162 L HA -0.495 4.085 4.340 0.399 0.000 0.209 162 L C 2.124 179.115 176.870 0.202 0.000 1.083 162 L CA 2.855 57.876 54.840 0.300 0.000 0.752 162 L CB -0.524 41.648 42.059 0.188 0.000 0.899 162 L HN 0.165 8.619 8.230 0.374 0.000 0.433 163 K N -0.114 120.368 120.400 0.136 0.000 2.281 163 K HA -0.252 4.118 4.320 0.085 0.000 0.203 163 K C 0.561 177.189 176.600 0.047 0.000 1.046 163 K CA 2.962 59.299 56.287 0.084 0.000 0.938 163 K CB 0.238 32.779 32.500 0.068 0.000 0.737 163 K HN 0.149 8.288 8.250 0.149 0.201 0.458 164 V N -6.839 113.085 119.914 0.016 0.000 3.006 164 V HA 0.196 4.293 4.120 -0.038 0.000 0.357 164 V C -0.986 175.075 176.094 -0.055 0.000 1.377 164 V CA -0.218 62.049 62.300 -0.055 0.000 1.198 164 V CB 0.182 31.929 31.823 -0.127 0.000 1.216 164 V HN -0.534 7.502 8.190 0.024 0.168 0.520 165 F N 0.885 120.767 119.950 -0.112 0.000 2.658 165 F HA 0.186 4.631 4.527 -0.136 0.000 0.293 165 F C -0.454 175.341 175.800 -0.008 0.000 0.986 165 F CA 2.156 60.110 58.000 -0.075 0.000 1.182 165 F CB 3.149 42.172 39.000 0.038 0.000 0.965 165 F HN 0.002 8.242 8.300 0.174 0.164 0.659 166 L N -0.120 121.219 121.223 0.193 0.000 1.988 166 L HA -0.138 4.289 4.340 0.145 0.000 0.207 166 L C -1.148 175.718 176.870 -0.007 0.000 1.071 166 L CA 5.435 60.343 54.840 0.112 0.000 0.744 166 L CB -2.835 39.306 42.059 0.137 0.000 0.893 166 L HN -0.449 7.931 8.230 0.251 0.000 0.433 167 P HA -0.161 4.253 4.420 -0.010 0.000 0.225 167 P C 1.580 178.834 177.300 -0.077 0.000 1.148 167 P CA 2.613 65.695 63.100 -0.029 0.000 0.779 167 P CB -0.644 31.044 31.700 -0.020 0.000 0.780 168 S N -1.400 114.213 115.700 -0.145 0.000 2.355 168 S HA -0.231 4.145 4.470 -0.157 0.000 0.222 168 S C 1.741 176.202 174.600 -0.231 0.000 1.031 168 S CA 3.421 61.496 58.200 -0.208 0.000 0.993 168 S CB -0.300 62.714 63.200 -0.310 0.000 0.859 168 S HN 0.002 8.071 8.310 -0.148 0.152 0.453 169 L N 0.526 121.589 121.223 -0.267 0.000 2.042 169 L HA -0.367 3.755 4.340 -0.363 0.000 0.210 169 L C 2.058 178.871 176.870 -0.095 0.000 1.076 169 L CA 2.955 57.650 54.840 -0.241 0.000 0.749 169 L CB -0.478 41.505 42.059 -0.127 0.000 0.893 169 L HN -0.711 7.340 8.230 -0.298 0.000 0.432 170 L N -2.051 119.191 121.223 0.033 0.000 1.994 170 L HA -0.266 4.259 4.340 0.308 0.000 0.208 170 L C 2.675 179.578 176.870 0.056 0.000 1.071 170 L CA 3.419 58.334 54.840 0.125 0.000 0.745 170 L CB -0.736 41.356 42.059 0.055 0.000 0.892 170 L HN -0.813 7.404 8.230 -0.013 0.005 0.431 171 L N -2.038 119.170 121.223 -0.025 0.000 2.042 171 L HA -0.551 3.778 4.340 -0.018 0.000 0.210 171 L C 2.219 179.049 176.870 -0.067 0.000 1.076 171 L CA 3.331 58.145 54.840 -0.043 0.000 0.749 171 L CB -0.932 41.088 42.059 -0.065 0.000 0.893 171 L HN -0.474 7.729 8.230 -0.045 0.000 0.432 172 S N -0.179 115.435 115.700 -0.143 0.000 2.353 172 S HA -0.393 3.990 4.470 -0.145 0.000 0.222 172 S C 2.125 176.628 174.600 -0.161 0.000 1.035 172 S CA 4.221 62.302 58.200 -0.198 0.000 1.025 172 S CB -0.651 62.355 63.200 -0.323 0.000 0.902 172 S HN 0.390 8.593 8.310 -0.167 0.007 0.440 173 H N 2.294 121.337 119.070 -0.046 0.000 2.319 173 H HA -0.336 4.204 4.556 -0.027 0.000 0.299 173 H C 2.628 177.941 175.328 -0.025 0.000 1.092 173 H CA 3.832 59.862 56.048 -0.031 0.000 1.302 173 H CB -0.047 29.699 29.762 -0.027 0.000 1.373 173 H HN -0.482 7.626 8.280 -0.286 0.000 0.497 174 L N -1.538 119.743 121.223 0.097 0.000 2.012 174 L HA -0.455 3.914 4.340 0.049 0.000 0.210 174 L C 2.151 179.031 176.870 0.017 0.000 1.073 174 L CA 3.207 58.074 54.840 0.044 0.000 0.748 174 L CB -0.458 41.615 42.059 0.023 0.000 0.891 174 L HN -0.410 7.881 8.230 0.102 0.000 0.431 175 L N -2.343 118.876 121.223 -0.006 0.000 2.046 175 L HA -0.474 3.853 4.340 -0.021 0.000 0.208 175 L C 2.026 178.890 176.870 -0.010 0.000 1.077 175 L CA 2.941 57.768 54.840 -0.021 0.000 0.747 175 L CB -0.866 41.166 42.059 -0.044 0.000 0.896 175 L HN 0.129 8.350 8.230 -0.015 0.000 0.432 176 A N -0.165 122.650 122.820 -0.007 0.000 1.873 176 A HA -0.401 3.917 4.320 -0.004 0.000 0.218 176 A C 2.036 179.634 177.584 0.024 0.000 1.193 176 A CA 3.239 55.279 52.037 0.005 0.000 0.629 176 A CB -0.971 18.034 19.000 0.009 0.000 0.826 176 A HN 0.425 8.456 8.150 -0.016 0.109 0.447 177 I N -3.024 117.567 120.570 0.035 0.000 2.226 177 I HA -0.571 3.620 4.170 0.036 0.000 0.245 177 I C 2.027 178.165 176.117 0.035 0.000 1.100 177 I CA 3.579 64.900 61.300 0.035 0.000 1.374 177 I CB -0.490 37.531 38.000 0.034 0.000 1.057 177 I HN -0.236 7.999 8.210 0.042 0.000 0.413 178 G N -0.280 108.536 108.800 0.027 0.000 2.446 178 G HA2 -0.364 3.617 3.960 0.036 0.000 0.217 178 G HA3 -0.364 3.603 3.960 0.012 0.000 0.217 178 G C 1.073 176.007 174.900 0.056 0.000 1.168 178 G CA 2.133 47.252 45.100 0.030 0.000 0.771 178 G HN -0.354 7.877 8.290 0.021 0.072 0.551 179 L N 1.455 122.705 121.223 0.045 0.000 2.012 179 L HA -0.458 3.942 4.340 0.100 0.000 0.210 179 L C 2.346 179.284 176.870 0.114 0.000 1.073 179 L CA 2.515 57.404 54.840 0.081 0.000 0.748 179 L CB -0.553 41.533 42.059 0.045 0.000 0.891 179 L HN 0.134 8.379 8.230 0.024 0.000 0.431 180 G N -1.456 107.385 108.800 0.069 0.000 2.476 180 G HA2 -0.411 3.578 3.960 0.049 0.000 0.218 180 G HA3 -0.411 3.573 3.960 0.041 0.000 0.218 180 G C 1.182 176.117 174.900 0.057 0.000 1.164 180 G CA 2.181 47.314 45.100 0.054 0.000 0.768 180 G HN -0.413 7.909 8.290 0.053 0.000 0.560 181 I N 2.425 123.036 120.570 0.068 0.000 2.179 181 I HA -0.536 3.656 4.170 0.036 0.000 0.242 181 I C 0.984 177.153 176.117 0.085 0.000 1.088 181 I CA 3.919 65.257 61.300 0.063 0.000 1.357 181 I CB -0.205 37.833 38.000 0.064 0.000 1.051 181 I HN -0.452 7.798 8.210 0.067 0.000 0.409 182 Y N 0.502 120.800 120.300 -0.003 0.000 2.151 182 Y HA -0.510 4.038 4.550 -0.003 0.000 0.284 182 Y C 2.018 177.916 175.900 -0.003 0.000 1.166 182 Y CA 3.843 61.941 58.100 -0.003 0.000 1.163 182 Y CB -0.160 38.298 38.460 -0.004 0.000 0.974 182 Y HN -0.393 8.024 8.280 0.229 0.000 0.511 183 I N -2.659 117.888 120.570 -0.038 0.000 2.179 183 I HA -0.646 3.386 4.170 -0.230 0.000 0.242 183 I C 2.128 178.171 176.117 -0.123 0.000 1.088 183 I CA 3.730 64.959 61.300 -0.119 0.000 1.357 183 I CB -0.406 37.586 38.000 -0.013 0.000 1.051 183 I HN -0.171 8.102 8.210 0.111 0.004 0.409 184 G N -1.452 107.311 108.800 -0.062 0.000 2.433 184 G HA2 -0.304 3.627 3.960 -0.048 0.000 0.216 184 G HA3 -0.304 3.640 3.960 -0.027 0.000 0.216 184 G C 1.376 176.234 174.900 -0.070 0.000 1.186 184 G CA 1.929 46.999 45.100 -0.051 0.000 0.779 184 G HN -0.112 8.162 8.290 -0.025 0.000 0.543 185 R N 0.647 121.103 120.500 -0.072 0.000 2.193 185 R HA -0.113 4.199 4.340 -0.047 0.000 0.229 185 R C 1.996 178.225 176.300 -0.119 0.000 1.110 185 R CA 1.297 57.355 56.100 -0.070 0.000 0.988 185 R CB -0.938 29.340 30.300 -0.036 0.000 0.871 185 R HN 0.239 8.476 8.270 -0.054 0.000 0.458 186 R N -2.363 118.013 120.500 -0.207 0.000 2.115 186 R HA -0.125 4.086 4.340 -0.216 0.000 0.226 186 R C 1.359 177.576 176.300 -0.139 0.000 1.100 186 R CA 1.734 57.691 56.100 -0.238 0.000 0.980 186 R CB -0.185 29.872 30.300 -0.405 0.000 0.875 186 R HN -0.382 7.600 8.270 -0.236 0.146 0.445 187 L N -1.991 119.166 121.223 -0.110 0.000 2.270 187 L HA -0.069 4.230 4.340 -0.068 0.000 0.210 187 L C 1.062 177.900 176.870 -0.053 0.000 1.104 187 L CA 1.102 55.899 54.840 -0.071 0.000 0.804 187 L CB 0.494 42.518 42.059 -0.058 0.000 0.937 187 L HN -0.444 7.610 8.230 -0.118 0.105 0.450 188 T N 0.000 114.523 114.554 -0.052 0.000 0.000 188 T HA 0.000 4.331 4.350 -0.031 0.000 0.000 188 T CA 0.000 62.078 62.100 -0.036 0.000 0.000 188 T CB 0.000 68.851 68.868 -0.028 0.000 0.000 188 T HN 0.000 8.202 8.240 -0.063 0.000 0.000