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 3bh9_1_C DATA FIRST_RESID 1 DATA SEQUENCE RTYXGPMNKV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.326 176.300 0.043 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.314 30.300 0.023 0.000 0.687 2 T N 1.879 116.460 114.554 0.044 0.000 2.867 2 T HA 0.300 4.650 4.350 0.000 0.000 0.282 2 T C -0.348 174.414 174.700 0.102 0.000 1.000 2 T CA -0.220 61.921 62.100 0.068 0.000 1.042 2 T CB 0.207 69.103 68.868 0.047 0.000 0.973 2 T HN 0.356 nan 8.240 nan 0.000 0.465 6 P HA 0.406 nan 4.420 nan 0.000 0.269 6 P C -0.571 176.756 177.300 0.045 0.000 1.215 6 P CA -0.197 62.870 63.100 -0.055 0.000 0.780 6 P CB 0.485 32.177 31.700 -0.014 0.000 0.898 7 M N 2.145 121.774 119.600 0.049 0.000 2.264 7 M HA 0.153 4.633 4.480 0.000 0.000 0.340 7 M C -0.033 176.306 176.300 0.066 0.000 1.420 7 M CA -0.732 54.627 55.300 0.098 0.000 1.254 7 M CB -1.416 31.230 32.600 0.076 0.000 1.575 7 M HN 0.242 nan 8.290 nan 0.000 0.452 8 N N 2.376 121.120 118.700 0.074 0.000 2.497 8 N HA 0.109 4.849 4.740 0.000 0.000 0.268 8 N C -0.156 175.375 175.510 0.034 0.000 1.171 8 N CA 0.162 53.239 53.050 0.046 0.000 0.948 8 N CB 0.658 39.172 38.487 0.045 0.000 1.069 8 N HN 0.228 nan 8.380 nan 0.000 0.460 9 K N 0.701 121.115 120.400 0.024 0.000 2.319 9 K HA 0.117 4.437 4.320 0.000 0.000 0.265 9 K C 0.164 176.773 176.600 0.015 0.000 1.000 9 K CA -0.491 55.807 56.287 0.018 0.000 0.943 9 K CB 0.365 32.873 32.500 0.014 0.000 0.950 9 K HN 0.380 nan 8.250 nan 0.000 0.485 10 V N 0.000 119.921 119.914 0.012 0.000 2.409 10 V HA 0.000 4.120 4.120 0.000 0.000 0.244 10 V CA 0.000 62.305 62.300 0.009 0.000 1.235 10 V CB 0.000 31.827 31.823 0.007 0.000 1.184 10 V HN 0.000 nan 8.190 nan 0.000 0.556