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 2b7f_1_K DATA FIRST_RESID 402 DATA SEQUENCE APQVXVMHP 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 402 A HA 0.000 nan 4.320 nan 0.000 0.244 402 A C 0.000 177.585 177.584 0.001 0.000 1.274 402 A CA 0.000 52.038 52.037 0.001 0.000 0.836 402 A CB 0.000 19.001 19.000 0.001 0.000 0.831 403 P HA 0.388 nan 4.420 nan 0.000 0.271 403 P C -0.632 176.669 177.300 0.002 0.000 1.218 403 P CA 0.023 63.124 63.100 0.002 0.000 0.780 403 P CB 0.489 32.189 31.700 0.001 0.000 0.901 404 Q N 0.243 120.044 119.800 0.002 0.000 2.230 404 Q HA 0.516 4.856 4.340 0.000 0.000 0.248 404 Q C -0.394 175.607 176.000 0.003 0.000 0.915 404 Q CA -0.667 55.137 55.803 0.003 0.000 0.900 404 Q CB 1.680 30.420 28.738 0.003 0.000 1.229 404 Q HN 0.264 nan 8.270 nan 0.000 0.439 408 M N 3.492 123.122 119.600 0.050 0.000 2.535 408 M HA 0.606 5.086 4.480 0.000 0.000 0.314 408 M C 0.119 176.484 176.300 0.108 0.000 1.153 408 M CA -0.622 54.721 55.300 0.070 0.000 0.924 408 M CB 2.250 34.876 32.600 0.044 0.000 1.710 408 M HN 0.750 nan 8.290 nan 0.000 0.451 409 H N 1.443 120.513 119.070 -0.000 0.000 2.053 409 H HA 0.280 4.836 4.556 -0.000 0.000 0.322 409 H C -1.400 173.928 175.328 -0.000 0.000 1.833 409 H CA -0.193 55.855 56.048 -0.000 0.000 1.406 409 H CB 0.206 29.968 29.762 -0.000 0.000 1.707 409 H HN 0.475 nan 8.280 nan 0.000 0.576 410 P HA 0.000 nan 4.420 nan 0.000 0.216 410 P CA 0.000 63.007 63.100 -0.155 0.000 0.800 410 P CB 0.000 31.674 31.700 -0.043 0.000 0.726