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 2xs8_1_B DATA FIRST_RESID 27 DATA SEQUENCE AYDPARKLL 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.413 177.584 -0.285 0.000 1.274 27 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 27 A CB 0.000 18.892 19.000 -0.180 0.000 0.831 28 Y N 1.812 122.112 120.300 -0.000 0.000 2.485 28 Y HA 0.162 4.712 4.550 -0.000 0.000 0.260 28 Y C 1.368 177.268 175.900 -0.000 0.000 1.173 28 Y CA 0.139 58.239 58.100 -0.000 0.000 1.252 28 Y CB 0.373 38.833 38.460 -0.000 0.000 1.123 28 Y HN 0.278 nan 8.280 nan 0.000 0.524 29 D N 1.073 121.530 120.400 0.095 0.000 2.123 29 D HA -0.159 4.481 4.640 0.000 0.000 0.196 29 D C -0.398 175.925 176.300 0.040 0.000 0.992 29 D CA 1.424 55.459 54.000 0.059 0.000 0.833 29 D CB -1.546 39.274 40.800 0.033 0.000 0.954 29 D HN 0.274 nan 8.370 nan 0.000 0.455 30 P HA -0.076 nan 4.420 nan 0.000 0.219 30 P C 0.996 178.310 177.300 0.024 0.000 1.146 30 P CA 1.444 64.549 63.100 0.008 0.000 0.808 30 P CB 0.143 31.832 31.700 -0.018 0.000 0.779 31 A N 0.073 122.924 122.820 0.052 0.000 1.943 31 A HA 0.013 4.333 4.320 0.000 0.000 0.213 31 A C 2.366 179.986 177.584 0.060 0.000 1.181 31 A CA 0.331 52.408 52.037 0.067 0.000 0.653 31 A CB -0.700 18.373 19.000 0.121 0.000 0.833 31 A HN -0.007 nan 8.150 nan 0.000 0.451 32 R N 0.031 120.571 120.500 0.066 0.000 2.152 32 R HA -0.113 4.227 4.340 0.000 0.000 0.232 32 R C 2.176 178.494 176.300 0.030 0.000 1.117 32 R CA 1.339 57.466 56.100 0.045 0.000 0.981 32 R CB -0.226 30.102 30.300 0.046 0.000 0.870 32 R HN 0.508 nan 8.270 nan 0.000 0.451 33 K N 1.362 121.779 120.400 0.028 0.000 2.103 33 K HA -0.127 4.193 4.320 0.000 0.000 0.207 33 K C 1.815 178.424 176.600 0.016 0.000 1.048 33 K CA 1.191 57.489 56.287 0.019 0.000 0.930 33 K CB -0.019 32.490 32.500 0.015 0.000 0.716 33 K HN 0.198 nan 8.250 nan 0.000 0.444 34 L N 1.471 122.705 121.223 0.019 0.000 2.478 34 L HA 0.023 4.363 4.340 0.000 0.000 0.223 34 L C 1.220 178.098 176.870 0.014 0.000 1.140 34 L CA 0.007 54.857 54.840 0.015 0.000 0.842 34 L CB -0.223 41.846 42.059 0.017 0.000 0.953 34 L HN 0.136 nan 8.230 nan 0.000 0.452 35 L N 0.000 121.232 121.223 0.016 0.000 2.949 35 L HA 0.000 4.340 4.340 0.000 0.000 0.249 35 L CA 0.000 54.847 54.840 0.012 0.000 0.813 35 L CB 0.000 42.067 42.059 0.013 0.000 0.961 35 L HN 0.000 nan 8.230 nan 0.000 0.502