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 1rjz_1_P DATA FIRST_RESID 1 DATA SEQUENCE SEIEFARL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 E N 2.951 123.136 120.200 -0.024 0.000 2.397 2 E HA 0.586 4.936 4.350 -0.001 0.000 0.254 2 E C -0.141 176.379 176.600 -0.134 0.000 1.231 2 E CA -0.934 55.435 56.400 -0.052 0.000 0.954 2 E CB 0.769 30.471 29.700 0.003 0.000 1.024 2 E HN 0.718 nan 8.360 nan 0.000 0.481 3 I N -0.596 119.805 120.570 -0.280 0.000 2.822 3 I HA 0.179 4.348 4.170 -0.001 0.000 0.312 3 I C -0.334 175.445 176.117 -0.563 0.000 1.011 3 I CA -0.950 60.127 61.300 -0.373 0.000 1.105 3 I CB 1.713 39.477 38.000 -0.393 0.000 1.291 3 I HN 0.689 nan 8.210 nan 0.000 0.474 4 E N 4.320 124.290 120.200 -0.383 0.000 2.194 4 E HA 0.238 4.587 4.350 -0.001 0.000 0.284 4 E C -1.520 174.884 176.600 -0.328 0.000 1.035 4 E CA -0.557 55.680 56.400 -0.271 0.000 0.836 4 E CB 0.637 30.270 29.700 -0.111 0.000 1.070 4 E HN 0.365 nan 8.360 nan 0.000 0.401 5 F N 2.586 122.536 119.950 -0.000 0.000 2.399 5 F HA 0.354 4.881 4.527 -0.000 0.000 0.342 5 F C 1.019 176.819 175.800 -0.000 0.000 1.106 5 F CA -0.517 57.483 58.000 -0.000 0.000 1.196 5 F CB 0.979 39.979 39.000 -0.000 0.000 1.163 5 F HN 0.496 nan 8.300 nan 0.000 0.547 6 A N 3.978 126.903 122.820 0.175 0.000 2.251 6 A HA 0.642 4.961 4.320 -0.001 0.000 0.278 6 A C 0.134 177.778 177.584 0.100 0.000 1.206 6 A CA -0.656 51.440 52.037 0.099 0.000 0.822 6 A CB 0.495 19.535 19.000 0.067 0.000 1.187 6 A HN 0.813 nan 8.150 nan 0.000 0.504 7 R N -0.612 119.924 120.500 0.060 0.000 2.604 7 R HA 0.529 4.869 4.340 -0.001 0.000 0.287 7 R C -0.527 175.792 176.300 0.032 0.000 0.970 7 R CA -0.607 55.519 56.100 0.044 0.000 0.946 7 R CB 1.096 31.415 30.300 0.032 0.000 1.127 7 R HN 0.637 nan 8.270 nan 0.000 0.473 8 L N 0.000 121.236 121.223 0.021 0.000 2.949 8 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 8 L CA 0.000 54.848 54.840 0.013 0.000 0.813 8 L CB 0.000 42.061 42.059 0.003 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502