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 3i8e_1_C DATA FIRST_RESID 153 DATA SEQUENCE QALPALRERE LGS 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 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 153 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 153 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 154 A N 0.125 122.945 122.820 -0.000 0.000 1.970 154 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 154 A C 1.437 179.021 177.584 -0.000 0.000 1.170 154 A CA 1.226 53.263 52.037 -0.000 0.000 0.645 154 A CB -0.318 18.682 19.000 -0.000 0.000 0.816 154 A HN 0.509 8.659 8.150 -0.000 0.000 0.447 155 L N -1.183 120.040 121.223 -0.000 0.000 2.200 155 L HA 0.020 4.360 4.340 -0.000 0.000 0.200 155 L C -0.690 176.180 176.870 -0.000 0.000 1.072 155 L CA 0.541 55.381 54.840 -0.000 0.000 0.787 155 L CB -1.722 40.337 42.059 -0.000 0.000 0.957 155 L HN 0.120 8.350 8.230 -0.000 0.000 0.459 156 P HA -0.220 4.200 4.420 -0.000 0.000 0.219 156 P C 1.332 178.632 177.300 -0.000 0.000 1.145 156 P CA 1.862 64.962 63.100 -0.000 0.000 0.813 156 P CB 0.041 31.741 31.700 -0.000 0.000 0.771 157 A N -1.391 121.429 122.820 -0.000 0.000 1.975 157 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 157 A C 2.025 179.609 177.584 -0.000 0.000 1.170 157 A CA 0.904 52.941 52.037 -0.000 0.000 0.656 157 A CB -1.188 17.812 19.000 -0.000 0.000 0.821 157 A HN 0.144 8.294 8.150 -0.000 0.000 0.449 158 L N -1.359 119.864 121.223 -0.000 0.000 2.418 158 L HA 0.054 4.394 4.340 -0.000 0.000 0.218 158 L C 1.762 178.632 176.870 -0.000 0.000 1.125 158 L CA 0.464 55.304 54.840 -0.000 0.000 0.835 158 L CB -0.048 42.011 42.059 -0.000 0.000 0.953 158 L HN 0.199 8.429 8.230 -0.000 0.000 0.454 159 R N -0.590 119.910 120.500 -0.000 0.000 2.427 159 R HA 0.086 4.426 4.340 -0.000 0.000 0.262 159 R C 1.009 177.309 176.300 -0.000 0.000 0.943 159 R CA 0.164 56.264 56.100 -0.000 0.000 1.081 159 R CB 0.193 30.493 30.300 -0.000 0.000 1.166 159 R HN 0.267 8.537 8.270 -0.000 0.000 0.534 160 E N -0.796 119.404 120.200 -0.000 0.000 2.500 160 E HA 0.151 4.501 4.350 -0.000 0.000 0.217 160 E C 1.239 177.839 176.600 -0.000 0.000 0.848 160 E CA -0.074 56.326 56.400 -0.000 0.000 1.217 160 E CB 0.588 30.288 29.700 -0.000 0.000 1.217 160 E HN 0.098 8.458 8.360 -0.000 0.000 0.573 161 R N 1.026 121.526 120.500 -0.000 0.000 2.200 161 R HA 0.031 4.371 4.340 -0.000 0.000 0.208 161 R C 1.446 177.746 176.300 -0.000 0.000 1.033 161 R CA 0.737 56.837 56.100 -0.000 0.000 1.000 161 R CB 0.190 30.490 30.300 -0.000 0.000 0.906 161 R HN 0.100 8.370 8.270 -0.000 0.000 0.462 162 E N 0.171 120.371 120.200 -0.000 0.000 2.481 162 E HA -0.021 4.329 4.350 -0.000 0.000 0.195 162 E C 1.293 177.893 176.600 -0.000 0.000 1.047 162 E CA 0.517 56.917 56.400 -0.000 0.000 0.867 162 E CB 0.373 30.073 29.700 -0.000 0.000 0.858 162 E HN 0.320 8.680 8.360 -0.000 0.000 0.513 163 L N -1.325 119.898 121.223 -0.000 0.000 2.577 163 L HA 0.322 4.662 4.340 -0.000 0.000 0.225 163 L C 0.794 177.664 176.870 -0.000 0.000 1.053 163 L CA 0.203 55.043 54.840 -0.000 0.000 0.866 163 L CB 0.518 42.577 42.059 -0.000 0.000 1.132 163 L HN 0.056 8.286 8.230 -0.000 0.000 0.486 164 G N 1.716 110.516 108.800 -0.000 0.000 3.373 164 G HA2 0.026 3.986 3.960 -0.000 0.000 0.685 164 G HA3 0.026 3.986 3.960 -0.000 0.000 0.685 164 G C 0.136 175.036 174.900 -0.000 0.000 1.166 164 G CA -0.235 44.865 45.100 -0.000 0.000 1.063 164 G HN 0.570 8.860 8.290 -0.000 0.000 0.481 165 S N 0.000 115.700 115.700 -0.000 0.000 0.000 165 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 165 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 165 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 165 S HN 0.000 8.310 8.310 -0.000 0.000 0.000