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 2gkw_1_B DATA FIRST_RESID 160 DATA SEQUENCE SVPVPATELG STELVTT 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 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S C 0.000 174.600 174.600 -0.000 0.000 1.055 160 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 160 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 161 V N 3.848 123.762 119.914 -0.000 0.000 2.370 161 V HA 0.523 4.643 4.120 -0.000 0.000 0.283 161 V C -2.212 173.882 176.094 -0.000 0.000 1.023 161 V CA -1.508 60.792 62.300 -0.000 0.000 0.857 161 V CB 0.919 32.742 31.823 -0.000 0.000 0.985 161 V HN 0.313 8.503 8.190 -0.000 0.000 0.443 162 P HA 0.191 4.611 4.420 -0.000 0.000 0.266 162 P C -0.864 176.436 177.300 -0.000 0.000 1.195 162 P CA -0.052 63.048 63.100 -0.000 0.000 0.768 162 P CB 0.478 32.178 31.700 -0.000 0.000 0.838 163 V N 5.122 125.036 119.914 -0.000 0.000 2.357 163 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 163 V C -1.845 174.249 176.094 -0.000 0.000 1.018 163 V CA -1.552 60.748 62.300 -0.000 0.000 0.841 163 V CB 0.717 32.540 31.823 -0.000 0.000 0.991 163 V HN 0.613 8.803 8.190 -0.000 0.000 0.437 164 P HA 0.283 4.703 4.420 -0.000 0.000 0.264 164 P C -0.269 177.031 177.300 -0.000 0.000 1.179 164 P CA 0.264 63.364 63.100 -0.000 0.000 0.763 164 P CB 0.467 32.167 31.700 -0.000 0.000 0.806 165 A N 2.149 124.969 122.820 -0.000 0.000 2.295 165 A HA 0.522 4.842 4.320 -0.000 0.000 0.318 165 A C 0.038 177.622 177.584 -0.000 0.000 1.134 165 A CA -0.471 51.566 52.037 -0.000 0.000 0.827 165 A CB 0.445 19.445 19.000 -0.000 0.000 1.136 165 A HN 0.511 8.661 8.150 -0.000 0.000 0.493 166 T N 1.911 116.465 114.554 -0.000 0.000 2.737 166 T HA 0.194 4.544 4.350 -0.000 0.000 0.296 166 T C 0.427 175.127 174.700 -0.000 0.000 0.922 166 T CA 0.113 62.213 62.100 -0.000 0.000 1.079 166 T CB 0.561 69.429 68.868 -0.000 0.000 0.892 166 T HN 0.650 8.890 8.240 -0.000 0.000 0.514 167 E N 3.897 124.097 120.200 -0.000 0.000 3.057 167 E HA 0.056 4.406 4.350 -0.000 0.000 0.314 167 E C 1.044 177.644 176.600 -0.000 0.000 1.433 167 E CA -0.188 56.212 56.400 -0.000 0.000 1.546 167 E CB -1.193 28.507 29.700 -0.000 0.000 1.224 167 E HN 0.671 9.031 8.360 -0.000 0.000 0.483 168 L N 0.385 121.608 121.223 -0.000 0.000 2.129 168 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 168 L C 1.636 178.506 176.870 -0.000 0.000 1.087 168 L CA 1.078 55.918 54.840 -0.000 0.000 0.757 168 L CB -0.759 41.300 42.059 -0.000 0.000 0.896 168 L HN 0.668 8.898 8.230 -0.000 0.000 0.434 169 G N -1.708 107.092 108.800 -0.000 0.000 2.516 169 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.220 169 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.220 169 G C 0.214 175.114 174.900 -0.000 0.000 1.165 169 G CA -0.305 44.795 45.100 -0.000 0.000 1.013 169 G HN 0.084 8.374 8.290 -0.000 0.000 0.590 170 S N 0.526 116.226 115.700 -0.000 0.000 3.348 170 S HA -0.111 4.359 4.470 -0.000 0.000 0.366 170 S C 0.825 175.425 174.600 -0.000 0.000 0.953 170 S CA 2.452 60.652 58.200 -0.000 0.000 1.255 170 S CB -1.964 61.236 63.200 -0.000 0.000 0.906 170 S HN 2.152 10.462 8.310 -0.000 0.000 0.495 171 T N -1.137 113.417 114.554 -0.000 0.000 2.902 171 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 171 T C -0.476 174.224 174.700 -0.000 0.000 0.992 171 T CA -0.789 61.311 62.100 -0.000 0.000 1.015 171 T CB 2.154 71.022 68.868 -0.000 0.000 1.044 171 T HN 0.327 8.567 8.240 -0.000 0.000 0.520 172 E N 1.000 121.200 120.200 -0.000 0.000 2.397 172 E HA 0.195 4.545 4.350 -0.000 0.000 0.293 172 E C -1.527 175.073 176.600 -0.000 0.000 0.930 172 E CA -0.612 55.788 56.400 -0.000 0.000 0.793 172 E CB 2.169 31.869 29.700 -0.000 0.000 1.259 172 E HN 0.780 9.140 8.360 -0.000 0.000 0.406 173 L N 4.798 126.021 121.223 -0.000 0.000 2.418 173 L HA 0.288 4.628 4.340 -0.000 0.000 0.274 173 L C -0.563 176.307 176.870 -0.000 0.000 1.135 173 L CA -0.030 54.810 54.840 -0.000 0.000 0.870 173 L CB 0.789 42.848 42.059 -0.000 0.000 1.154 173 L HN 0.339 8.569 8.230 -0.000 0.000 0.462 174 V N 5.327 125.241 119.914 -0.000 0.000 2.445 174 V HA 0.575 4.696 4.120 -0.000 0.000 0.283 174 V C -0.832 175.262 176.094 -0.000 0.000 1.014 174 V CA 0.172 62.472 62.300 -0.000 0.000 0.852 174 V CB 1.948 33.771 31.823 -0.000 0.000 1.021 174 V HN 0.907 9.097 8.190 -0.000 0.000 0.435 175 T N 4.395 118.949 114.554 -0.000 0.000 3.097 175 T HA 0.768 5.118 4.350 -0.000 0.000 0.332 175 T C -0.641 174.059 174.700 -0.000 0.000 1.269 175 T CA -0.070 62.030 62.100 -0.000 0.000 1.076 175 T CB 1.766 70.634 68.868 -0.000 0.000 1.209 175 T HN 1.097 9.337 8.240 -0.000 0.000 0.474 176 T N 0.000 114.554 114.554 -0.000 0.000 0.000 176 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 176 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 176 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 176 T HN 0.000 8.240 8.240 -0.000 0.000 0.000