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 2aw6_1_E DATA FIRST_RESID 1 DATA SEQUENCE LVTLVFV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.864 176.870 -0.011 0.000 1.165 1 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 1 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 2 V N 1.275 121.183 119.914 -0.010 0.000 2.334 2 V HA 0.363 4.483 4.120 -0.000 0.000 0.267 2 V C 0.246 176.328 176.094 -0.019 0.000 1.040 2 V CA -0.108 62.182 62.300 -0.016 0.000 0.866 2 V CB 1.157 32.972 31.823 -0.012 0.000 1.019 2 V HN 0.759 nan 8.190 nan 0.000 0.468 3 T N 6.484 121.019 114.554 -0.031 0.000 2.867 3 T HA 0.642 4.992 4.350 -0.000 0.000 0.282 3 T C -0.067 174.587 174.700 -0.077 0.000 1.000 3 T CA -0.429 61.648 62.100 -0.040 0.000 1.042 3 T CB 1.292 70.136 68.868 -0.040 0.000 0.973 3 T HN 0.319 nan 8.240 nan 0.000 0.465 4 L N 2.759 123.929 121.223 -0.088 0.000 2.375 4 L HA 0.720 5.060 4.340 -0.000 0.000 0.271 4 L C -0.067 176.595 176.870 -0.346 0.000 1.107 4 L CA -0.981 53.724 54.840 -0.225 0.000 0.806 4 L CB 1.020 43.000 42.059 -0.132 0.000 1.146 4 L HN 0.441 nan 8.230 nan 0.000 0.447 5 V N -0.722 118.820 119.914 -0.621 0.000 2.760 5 V HA 0.577 4.697 4.120 -0.000 0.000 0.309 5 V C -1.073 174.531 176.094 -0.817 0.000 1.077 5 V CA -0.677 61.319 62.300 -0.508 0.000 0.910 5 V CB 1.682 33.362 31.823 -0.238 0.000 1.008 5 V HN 0.503 nan 8.190 nan 0.000 0.424 6 F N 2.976 122.926 119.950 -0.000 0.000 2.610 6 F HA 0.718 5.245 4.527 -0.000 0.000 0.355 6 F C 0.165 175.965 175.800 -0.000 0.000 1.140 6 F CA -0.771 57.229 58.000 -0.000 0.000 1.037 6 F CB 1.924 40.924 39.000 -0.000 0.000 1.287 6 F HN 0.425 nan 8.300 nan 0.000 0.457 7 V N 0.000 119.986 119.914 0.121 0.000 2.409 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 7 V CA 0.000 62.343 62.300 0.071 0.000 1.235 7 V CB 0.000 31.842 31.823 0.031 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556