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 2aoh_1_C DATA FIRST_RESID 301 DATA SEQUENCE VSFNXPQITA 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 301 V HA 0.000 nan 4.120 nan 0.000 0.244 301 V C 0.000 175.494 176.094 -1.000 0.000 1.182 301 V CA 0.000 62.053 62.300 -0.412 0.000 1.235 301 V CB 0.000 31.699 31.823 -0.206 0.000 1.184 302 S N 4.054 119.379 115.700 -0.626 0.000 2.558 302 S HA 0.238 4.710 4.470 0.003 0.000 0.297 302 S C -0.722 173.442 174.600 -0.727 0.000 1.283 302 S CA 0.540 58.406 58.200 -0.558 0.000 1.044 302 S CB -0.149 62.911 63.200 -0.233 0.000 0.789 302 S HN 0.522 nan 8.310 nan 0.000 0.500 303 F N 1.395 121.345 119.950 -0.000 0.000 2.565 303 F HA 0.589 5.116 4.527 -0.000 0.000 0.313 303 F C 0.765 176.565 175.800 -0.000 0.000 1.091 303 F CA -1.154 56.846 58.000 -0.000 0.000 0.915 303 F CB 2.099 41.099 39.000 -0.000 0.000 1.208 303 F HN 0.621 nan 8.300 nan 0.000 0.453 307 Q N 2.912 122.715 119.800 0.005 0.000 2.340 307 Q HA 0.555 4.897 4.340 0.003 0.000 0.268 307 Q C -0.562 175.439 176.000 0.002 0.000 1.031 307 Q CA -0.663 55.141 55.803 0.001 0.000 0.804 307 Q CB 1.982 30.719 28.738 -0.002 0.000 1.286 307 Q HN 0.646 nan 8.270 nan 0.000 0.448 308 I N 0.238 120.808 120.570 0.001 0.000 3.540 308 I HA 0.711 4.883 4.170 0.003 0.000 0.288 308 I C -0.655 175.461 176.117 -0.000 0.000 1.169 308 I CA -0.954 60.346 61.300 0.001 0.000 1.038 308 I CB 1.714 39.715 38.000 0.002 0.000 1.338 308 I HN 0.633 nan 8.210 nan 0.000 0.507 309 T N -0.644 113.910 114.554 -0.000 0.000 3.583 309 T HA 0.633 4.985 4.350 0.003 0.000 0.274 309 T C -0.152 174.548 174.700 -0.000 0.000 0.698 309 T CA 0.041 62.141 62.100 -0.001 0.000 1.262 309 T CB -0.154 68.714 68.868 -0.001 0.000 1.000 309 T HN 2.042 nan 8.240 nan 0.000 0.528 310 A N 0.000 122.820 122.820 0.000 0.000 2.254 310 A HA 0.000 4.322 4.320 0.003 0.000 0.244 310 A CA 0.000 52.037 52.037 0.000 0.000 0.836 310 A CB 0.000 19.000 19.000 0.001 0.000 0.831 310 A HN 0.000 nan 8.150 nan 0.000 0.486