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 1nrs_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEY 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.205 176.300 -0.158 0.000 2.045 55 D CA 0.000 53.957 54.000 -0.072 0.000 0.868 55 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 56 F N 2.314 122.265 119.950 0.002 0.000 2.484 56 F HA 0.308 4.837 4.527 0.003 0.000 0.360 56 F C 1.424 177.227 175.800 0.005 0.000 1.101 56 F CA -0.173 57.828 58.000 0.002 0.000 1.251 56 F CB 0.923 39.924 39.000 0.002 0.000 1.132 56 F HN 0.063 nan 8.300 nan 0.000 0.570 57 E N 1.974 122.264 120.200 0.150 0.000 2.385 57 E HA 0.446 4.800 4.350 0.006 0.000 0.254 57 E C -0.474 176.207 176.600 0.135 0.000 1.228 57 E CA -0.467 55.992 56.400 0.097 0.000 0.956 57 E CB 0.777 30.506 29.700 0.049 0.000 1.116 57 E HN 0.629 nan 8.360 nan 0.000 0.507 58 E N 1.844 122.100 120.200 0.094 0.000 2.259 58 E HA 0.323 4.677 4.350 0.006 0.000 0.281 58 E C -0.235 176.419 176.600 0.090 0.000 1.027 58 E CA -0.455 55.997 56.400 0.087 0.000 0.838 58 E CB 0.491 30.229 29.700 0.063 0.000 1.066 58 E HN 0.445 nan 8.360 nan 0.000 0.401 59 I N 3.093 123.716 120.570 0.090 0.000 2.519 59 I HA 0.259 4.433 4.170 0.006 0.000 0.287 59 I C -1.814 174.386 176.117 0.139 0.000 1.047 59 I CA -1.872 59.496 61.300 0.115 0.000 1.381 59 I CB 1.678 39.736 38.000 0.095 0.000 1.417 59 I HN 0.503 nan 8.210 nan 0.000 0.540 60 P HA 0.104 nan 4.420 nan 0.000 0.267 60 P C 0.493 177.849 177.300 0.093 0.000 1.209 60 P CA 0.099 63.283 63.100 0.139 0.000 0.763 60 P CB 0.515 32.315 31.700 0.167 0.000 0.816 61 E N 3.736 123.944 120.200 0.013 0.000 2.130 61 E HA -0.271 4.083 4.350 0.006 0.000 0.196 61 E C 1.535 178.080 176.600 -0.092 0.000 0.998 61 E CA 1.718 58.109 56.400 -0.015 0.000 0.806 61 E CB -0.998 28.689 29.700 -0.022 0.000 0.738 61 E HN 0.714 nan 8.360 nan 0.000 0.459 62 E N -0.189 119.880 120.200 -0.218 0.000 2.187 62 E HA -0.184 4.170 4.350 0.006 0.000 0.199 62 E C 0.317 176.678 176.600 -0.397 0.000 1.004 62 E CA 1.069 57.258 56.400 -0.352 0.000 0.813 62 E CB -0.854 28.549 29.700 -0.496 0.000 0.736 62 E HN 0.674 nan 8.360 nan 0.000 0.468 63 Y N 0.000 120.299 120.300 -0.002 0.000 2.660 63 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 63 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 63 Y CB 0.000 38.457 38.460 -0.006 0.000 1.050 63 Y HN 0.000 nan 8.280 nan 0.000 0.758