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 3hr5_1_V DATA FIRST_RESID 7 DATA SEQUENCE AQSQRAPDRV 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 8 Q N 2.286 122.086 119.800 -0.000 0.000 2.300 8 Q HA 0.359 4.699 4.340 -0.000 0.000 0.280 8 Q C -0.128 175.872 176.000 -0.000 0.000 1.033 8 Q CA 0.625 56.428 55.803 -0.000 0.000 0.903 8 Q CB 0.714 29.451 28.738 -0.000 0.000 1.195 8 Q HN 0.684 8.954 8.270 -0.000 0.000 0.386 9 S N 1.758 117.458 115.700 -0.000 0.000 2.586 9 S HA 0.130 4.600 4.470 -0.000 0.000 0.274 9 S C -0.035 174.565 174.600 -0.000 0.000 1.281 9 S CA -0.933 57.267 58.200 -0.000 0.000 1.035 9 S CB 1.363 64.563 63.200 -0.000 0.000 0.962 9 S HN 0.602 8.912 8.310 -0.000 0.000 0.512 10 Q N 1.407 121.207 119.800 -0.000 0.000 2.244 10 Q HA 0.037 4.377 4.340 -0.000 0.000 0.276 10 Q C -0.014 175.986 176.000 -0.000 0.000 1.122 10 Q CA 0.029 55.832 55.803 -0.000 0.000 0.920 10 Q CB 0.294 29.032 28.738 -0.000 0.000 1.186 10 Q HN 0.525 8.795 8.270 -0.000 0.000 0.393 11 R N 2.415 122.915 120.500 -0.000 0.000 2.633 11 R HA 0.382 4.722 4.340 -0.000 0.000 0.348 11 R C -0.928 175.372 176.300 -0.000 0.000 1.100 11 R CA 0.106 56.206 56.100 -0.000 0.000 1.068 11 R CB 0.802 31.102 30.300 -0.000 0.000 1.351 11 R HN 0.494 8.764 8.270 -0.000 0.000 0.575 12 A N 1.670 124.490 122.820 -0.000 0.000 2.515 12 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 12 A C -2.630 174.954 177.584 -0.000 0.000 1.059 12 A CA -1.474 50.563 52.037 -0.000 0.000 0.698 12 A CB 1.813 20.813 19.000 -0.000 0.000 1.289 12 A HN -0.102 8.048 8.150 -0.000 0.000 0.404 13 P HA 0.143 4.563 4.420 -0.000 0.000 0.271 13 P C -0.354 176.946 177.300 -0.000 0.000 1.233 13 P CA -0.032 63.068 63.100 -0.000 0.000 0.789 13 P CB 0.623 32.323 31.700 -0.000 0.000 0.951 14 D N 0.585 120.985 120.400 -0.000 0.000 2.384 14 D HA -0.086 4.554 4.640 -0.000 0.000 0.222 14 D C 1.803 178.103 176.300 -0.000 0.000 0.976 14 D CA 0.752 54.752 54.000 -0.000 0.000 0.915 14 D CB -0.059 40.741 40.800 -0.000 0.000 0.896 14 D HN 0.380 8.750 8.370 -0.000 0.000 0.523 15 R N 0.041 120.541 120.500 -0.000 0.000 2.120 15 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 15 R C 0.870 177.170 176.300 -0.000 0.000 1.123 15 R CA 0.572 56.672 56.100 -0.000 0.000 0.975 15 R CB 0.274 30.574 30.300 -0.000 0.000 0.866 15 R HN 0.059 8.329 8.270 -0.000 0.000 0.446 16 V N 0.000 119.914 119.914 -0.000 0.000 2.409 16 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 16 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 16 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 16 V HN 0.000 8.190 8.190 -0.000 0.000 0.556