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_F 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 0.000 176.868 176.870 -0.003 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 1 L CB 0.000 42.060 42.059 0.002 0.000 0.961 2 V N 1.267 121.179 119.914 -0.002 0.000 2.356 2 V HA 0.260 4.380 4.120 0.000 0.000 0.258 2 V C 0.411 176.502 176.094 -0.005 0.000 1.065 2 V CA 0.071 62.367 62.300 -0.007 0.000 0.935 2 V CB 0.669 32.489 31.823 -0.005 0.000 1.061 2 V HN 0.753 nan 8.190 nan 0.000 0.484 3 T N 6.526 121.072 114.554 -0.013 0.000 2.909 3 T HA 0.645 4.995 4.350 0.000 0.000 0.286 3 T C -0.105 174.573 174.700 -0.037 0.000 1.002 3 T CA -0.300 61.793 62.100 -0.011 0.000 1.074 3 T CB 1.215 70.076 68.868 -0.013 0.000 0.984 3 T HN 0.285 nan 8.240 nan 0.000 0.495 4 L N 2.701 123.910 121.223 -0.023 0.000 2.343 4 L HA 0.715 5.055 4.340 0.000 0.000 0.275 4 L C -0.193 176.557 176.870 -0.201 0.000 1.056 4 L CA -0.748 54.020 54.840 -0.119 0.000 0.804 4 L CB 1.367 43.453 42.059 0.044 0.000 1.203 4 L HN 0.452 nan 8.230 nan 0.000 0.440 5 V N -1.111 118.497 119.914 -0.510 0.000 2.760 5 V HA 0.619 4.739 4.120 0.000 0.000 0.309 5 V C -1.124 174.517 176.094 -0.755 0.000 1.077 5 V CA -0.638 61.425 62.300 -0.395 0.000 0.910 5 V CB 1.696 33.398 31.823 -0.202 0.000 1.008 5 V HN 0.501 nan 8.190 nan 0.000 0.424 6 F N 3.138 123.088 119.950 -0.000 0.000 2.676 6 F HA 0.662 5.189 4.527 -0.000 0.000 0.371 6 F C 0.229 176.029 175.800 -0.000 0.000 1.141 6 F CA -0.733 57.267 58.000 -0.000 0.000 1.133 6 F CB 1.520 40.520 39.000 -0.000 0.000 1.376 6 F HN 0.439 nan 8.300 nan 0.000 0.491 7 V N 0.000 119.968 119.914 0.090 0.000 2.409 7 V HA 0.000 4.120 4.120 0.000 0.000 0.244 7 V CA 0.000 62.338 62.300 0.063 0.000 1.235 7 V CB 0.000 31.837 31.823 0.023 0.000 1.184 7 V HN 0.000 nan 8.190 nan 0.000 0.556