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 1in3_1_A DATA FIRST_RESID 4 DATA SEQUENCE RPLQWLAEKY FQ 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 4 R HA 0.000 4.348 4.340 0.014 0.000 0.208 4 R C 0.000 176.308 176.300 0.014 0.000 0.893 4 R CA 0.000 56.108 56.100 0.014 0.000 0.921 4 R CB 0.000 30.301 30.300 0.002 0.000 0.687 5 P HA 0.203 4.673 4.420 0.084 0.000 0.230 5 P C -1.400 175.842 177.300 -0.096 0.000 1.791 5 P CA -0.310 62.850 63.100 0.100 0.000 1.020 5 P CB -0.484 31.383 31.700 0.278 0.000 1.977 6 L N 0.452 121.563 121.223 -0.186 0.000 2.592 6 L HA -0.142 3.837 4.340 -0.602 0.000 0.227 6 L C 1.438 178.064 176.870 -0.406 0.000 1.127 6 L CA 0.737 55.360 54.840 -0.362 0.000 0.884 6 L CB -0.527 41.443 42.059 -0.148 0.000 1.065 6 L HN -0.179 7.945 8.230 -0.086 0.054 0.457 7 Q N 2.298 121.955 119.800 -0.239 0.000 1.967 7 Q HA -0.330 3.957 4.340 -0.088 0.000 0.202 7 Q C 1.747 177.653 176.000 -0.157 0.000 0.985 7 Q CA 3.866 59.601 55.803 -0.113 0.000 0.839 7 Q CB -0.745 28.007 28.738 0.024 0.000 0.906 7 Q HN 0.262 8.387 8.270 -0.133 0.064 0.423 8 W N -4.492 116.761 121.300 -0.078 0.000 2.363 8 W HA -0.227 4.392 4.660 -0.068 0.000 0.296 8 W C 1.411 177.836 176.519 -0.157 0.000 1.212 8 W CA 1.534 58.824 57.345 -0.091 0.000 1.260 8 W CB -1.068 28.347 29.460 -0.075 0.000 1.131 8 W HN -0.138 8.093 8.180 0.084 0.000 0.530 9 L N 1.051 121.374 121.223 -1.501 0.000 2.012 9 L HA -0.513 2.739 4.340 -1.813 0.000 0.210 9 L C 1.791 178.022 176.870 -1.064 0.000 1.073 9 L CA 2.567 56.395 54.840 -1.686 0.000 0.748 9 L CB -0.286 40.660 42.059 -1.855 0.000 0.891 9 L HN -0.436 6.562 8.230 -2.025 0.017 0.431 10 A N -2.415 119.893 122.820 -0.853 0.000 1.940 10 A HA -0.392 2.977 4.320 -1.584 0.000 0.219 10 A C 1.632 179.003 177.584 -0.355 0.000 1.176 10 A CA 3.807 55.418 52.037 -0.709 0.000 0.631 10 A CB -1.131 17.775 19.000 -0.157 0.000 0.814 10 A HN 0.275 7.996 8.150 -0.715 0.000 0.446 11 E N -2.554 117.522 120.200 -0.206 0.000 2.077 11 E HA -0.263 4.070 4.350 -0.028 0.000 0.193 11 E C 1.790 178.370 176.600 -0.034 0.000 0.989 11 E CA 2.223 58.587 56.400 -0.061 0.000 0.800 11 E CB -0.755 28.948 29.700 0.004 0.000 0.746 11 E HN -0.353 7.756 8.360 -0.233 0.111 0.452 12 K N -2.550 117.827 120.400 -0.037 0.000 2.044 12 K HA -0.148 4.216 4.320 0.073 0.000 0.204 12 K C 1.944 178.599 176.600 0.093 0.000 1.045 12 K CA 2.055 58.389 56.287 0.078 0.000 0.951 12 K CB 0.639 33.265 32.500 0.211 0.000 0.738 12 K HN -0.608 7.559 8.250 -0.119 0.011 0.443 13 Y N -2.737 117.368 120.300 -0.326 0.000 2.163 13 Y HA -0.200 4.271 4.550 -0.131 0.000 0.288 13 Y C 1.753 177.586 175.900 -0.110 0.000 1.112 13 Y CA 2.680 60.605 58.100 -0.292 0.000 1.104 13 Y CB -0.126 38.004 38.460 -0.549 0.000 1.016 13 Y HN -0.065 8.149 8.280 -0.110 0.000 0.497 14 F N -2.805 117.222 119.950 0.128 0.000 2.149 14 F HA -0.063 4.496 4.527 0.052 0.000 0.294 14 F C 0.707 176.525 175.800 0.032 0.000 1.095 14 F CA 0.992 59.024 58.000 0.053 0.000 1.276 14 F CB -0.405 38.604 39.000 0.015 0.000 1.023 14 F HN -0.641 7.211 8.300 -0.746 0.000 0.480 15 Q N 0.000 119.888 119.800 0.147 0.000 2.315 15 Q HA 0.000 4.397 4.340 0.096 0.000 0.214 15 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 15 Q CB 0.000 28.774 28.738 0.060 0.000 1.108 15 Q HN 0.000 8.314 8.270 0.073 0.000 0.481