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 1bmn_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 0.000 176.228 176.300 -0.120 0.000 2.045 55 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 55 D CB 0.000 40.756 40.800 -0.074 0.000 0.688 56 F N 1.263 121.215 119.950 0.004 0.000 2.399 56 F HA 0.339 4.866 4.527 -0.000 0.000 0.334 56 F C 1.480 177.285 175.800 0.008 0.000 1.097 56 F CA -0.449 57.553 58.000 0.004 0.000 1.076 56 F CB 1.209 40.211 39.000 0.003 0.000 1.162 56 F HN -0.145 nan 8.300 nan 0.000 0.495 57 E N 2.194 122.483 120.200 0.149 0.000 2.415 57 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 57 E C -0.123 176.549 176.600 0.121 0.000 1.038 57 E CA -0.364 56.097 56.400 0.101 0.000 0.921 57 E CB 0.432 30.175 29.700 0.071 0.000 0.950 57 E HN 0.413 nan 8.360 nan 0.000 0.438 58 E N 3.230 123.481 120.200 0.086 0.000 2.493 58 E HA -0.050 4.300 4.350 -0.000 0.000 0.255 58 E C -0.059 176.591 176.600 0.084 0.000 0.999 58 E CA 0.032 56.478 56.400 0.076 0.000 0.934 58 E CB 0.255 29.988 29.700 0.055 0.000 0.940 58 E HN 0.224 nan 8.360 nan 0.000 0.473 59 I N 4.782 125.404 120.570 0.087 0.000 2.556 59 I HA 0.078 4.248 4.170 -0.000 0.000 0.284 59 I C -1.944 174.251 176.117 0.129 0.000 1.114 59 I CA -2.871 58.497 61.300 0.113 0.000 1.418 59 I CB -0.147 37.906 38.000 0.089 0.000 1.394 59 I HN 0.292 nan 8.210 nan 0.000 0.552 60 P HA 0.005 nan 4.420 nan 0.000 0.256 60 P C 0.426 177.768 177.300 0.070 0.000 1.189 60 P CA 0.165 63.324 63.100 0.099 0.000 0.808 60 P CB 0.292 32.041 31.700 0.081 0.000 0.793 61 E N 2.687 122.906 120.200 0.032 0.000 2.444 61 E HA -0.247 4.103 4.350 -0.000 0.000 0.204 61 E C 1.673 178.270 176.600 -0.004 0.000 1.049 61 E CA 0.982 57.395 56.400 0.022 0.000 0.872 61 E CB -0.254 29.451 29.700 0.010 0.000 0.791 61 E HN 0.588 nan 8.360 nan 0.000 0.548 62 E N -0.552 119.602 120.200 -0.077 0.000 2.158 62 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 62 E C 0.321 176.893 176.600 -0.046 0.000 0.982 62 E CA 0.472 56.799 56.400 -0.122 0.000 0.823 62 E CB -0.341 29.209 29.700 -0.249 0.000 0.766 62 E HN 0.243 nan 8.360 nan 0.000 0.468 63 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 63 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 63 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 63 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 63 Y HN 0.000 nan 8.280 nan 0.000 0.758