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 2fns_1_P DATA FIRST_RESID 2 DATA SEQUENCE RQANFLG 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.312 176.300 0.021 0.000 0.893 2 R CA 0.000 56.109 56.100 0.015 0.000 0.921 2 R CB 0.000 30.307 30.300 0.012 0.000 0.687 3 Q N 0.957 120.769 119.800 0.020 0.000 2.271 3 Q HA 0.746 5.085 4.340 -0.000 0.000 0.273 3 Q C 0.464 176.487 176.000 0.039 0.000 1.051 3 Q CA 0.037 55.855 55.803 0.025 0.000 0.901 3 Q CB 0.469 29.218 28.738 0.019 0.000 1.174 3 Q HN 1.933 nan 8.270 nan 0.000 0.385 4 A N 3.394 126.247 122.820 0.055 0.000 2.801 4 A HA 0.409 4.729 4.320 -0.000 0.000 0.344 4 A C 0.116 177.773 177.584 0.123 0.000 1.322 4 A CA -0.638 51.455 52.037 0.093 0.000 0.913 4 A CB 0.040 19.105 19.000 0.108 0.000 1.140 4 A HN 0.798 nan 8.150 nan 0.000 0.487 5 N N 1.230 119.985 118.700 0.091 0.000 2.434 5 N HA 0.035 4.775 4.740 -0.000 0.000 0.196 5 N C 0.336 175.867 175.510 0.035 0.000 1.183 5 N CA 0.055 53.131 53.050 0.042 0.000 0.849 5 N CB -0.089 38.411 38.487 0.022 0.000 0.992 5 N HN 0.797 nan 8.380 nan 0.000 0.460 6 F N 2.189 122.139 119.950 -0.000 0.000 2.626 6 F HA 0.198 4.725 4.527 -0.000 0.000 0.354 6 F C -0.094 175.706 175.800 -0.000 0.000 1.168 6 F CA -0.777 57.223 58.000 -0.000 0.000 1.368 6 F CB 0.398 39.398 39.000 -0.000 0.000 1.092 6 F HN -0.056 nan 8.300 nan 0.000 0.612 7 L N 2.537 123.479 121.223 -0.469 0.000 2.472 7 L HA 0.879 5.219 4.340 -0.000 0.000 0.260 7 L C -0.303 176.466 176.870 -0.169 0.000 0.963 7 L CA -0.556 53.931 54.840 -0.588 0.000 0.829 7 L CB 1.392 43.281 42.059 -0.282 0.000 1.348 7 L HN 0.942 nan 8.230 nan 0.000 0.408 8 G N 0.000 108.717 108.800 -0.139 0.000 5.446 8 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G CA 0.000 45.134 45.100 0.056 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925