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_S DATA FIRST_RESID 6 DATA SEQUENCE SAQSQRAPDR V 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 6 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 6 S C 0.000 174.600 174.600 -0.000 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 7 A N 2.504 125.324 122.820 -0.000 0.000 2.386 7 A HA 0.502 4.822 4.320 -0.000 0.000 0.246 7 A C 0.235 177.819 177.584 -0.000 0.000 1.089 7 A CA -0.011 52.026 52.037 -0.000 0.000 0.790 7 A CB 0.198 19.198 19.000 -0.000 0.000 1.042 7 A HN 0.742 8.892 8.150 -0.000 0.000 0.497 8 Q N 0.267 120.067 119.800 -0.000 0.000 2.259 8 Q HA 0.431 4.771 4.340 -0.000 0.000 0.246 8 Q C 0.249 176.249 176.000 -0.000 0.000 0.920 8 Q CA -0.279 55.524 55.803 -0.000 0.000 0.895 8 Q CB 1.307 30.045 28.738 -0.000 0.000 1.220 8 Q HN 0.876 9.146 8.270 -0.000 0.000 0.439 9 S N 0.990 116.690 115.700 -0.000 0.000 2.610 9 S HA 0.124 4.594 4.470 -0.000 0.000 0.273 9 S C -0.209 174.391 174.600 -0.000 0.000 1.274 9 S CA -0.895 57.305 58.200 -0.000 0.000 1.023 9 S CB 1.281 64.481 63.200 -0.000 0.000 0.962 9 S HN 0.641 8.951 8.310 -0.000 0.000 0.523 10 Q N 0.814 120.614 119.800 -0.000 0.000 2.271 10 Q HA 0.138 4.478 4.340 -0.000 0.000 0.273 10 Q C -0.016 175.984 176.000 -0.000 0.000 1.051 10 Q CA -0.146 55.657 55.803 -0.000 0.000 0.901 10 Q CB 0.368 29.106 28.738 -0.000 0.000 1.174 10 Q HN 0.603 8.873 8.270 -0.000 0.000 0.385 11 R N 2.220 122.720 120.500 -0.000 0.000 2.629 11 R HA 0.396 4.736 4.340 -0.000 0.000 0.386 11 R C -1.075 175.225 176.300 -0.000 0.000 1.071 11 R CA 0.151 56.251 56.100 -0.000 0.000 1.104 11 R CB 1.039 31.339 30.300 -0.000 0.000 1.370 11 R HN 0.537 8.807 8.270 -0.000 0.000 0.574 12 A N 1.378 124.198 122.820 -0.000 0.000 2.498 12 A HA 0.756 5.076 4.320 -0.000 0.000 0.298 12 A C -2.703 174.881 177.584 -0.000 0.000 1.075 12 A CA -1.481 50.556 52.037 -0.000 0.000 0.714 12 A CB 1.696 20.696 19.000 -0.000 0.000 1.299 12 A HN -0.131 8.019 8.150 -0.000 0.000 0.407 13 P HA 0.229 4.649 4.420 -0.000 0.000 0.271 13 P C -0.238 177.062 177.300 -0.000 0.000 1.233 13 P CA -0.154 62.946 63.100 -0.000 0.000 0.789 13 P CB 0.632 32.332 31.700 -0.000 0.000 0.951 14 D N -0.002 120.398 120.400 -0.000 0.000 2.103 14 D HA -0.064 4.576 4.640 -0.000 0.000 0.199 14 D C 0.663 176.963 176.300 -0.000 0.000 0.978 14 D CA 1.150 55.151 54.000 -0.000 0.000 0.829 14 D CB -0.285 40.515 40.800 -0.000 0.000 0.981 14 D HN 0.289 8.659 8.370 -0.000 0.000 0.464 15 R N 1.060 121.560 120.500 -0.000 0.000 2.605 15 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 15 R C -0.625 175.675 176.300 -0.000 0.000 1.418 15 R CA -0.041 56.059 56.100 -0.000 0.000 1.102 15 R CB -0.031 30.268 30.300 -0.000 0.000 1.131 15 R HN -0.071 8.199 8.270 -0.000 0.000 0.554 16 V N 0.000 119.914 119.914 -0.000 0.000 0.000 16 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 16 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 16 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 16 V HN 0.000 8.190 8.190 -0.000 0.000 0.000