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 3eg6_1_C DATA FIRST_RESID 3762 DATA SEQUENCE GSARAEVHL 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 3762 G HA2 0.000 nan 3.960 nan 0.000 0.244 3762 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3762 G C 0.000 174.902 174.900 0.003 0.000 0.946 3762 G CA 0.000 45.103 45.100 0.004 0.000 0.502 3763 S N -0.696 115.006 115.700 0.003 0.000 2.556 3763 S HA 0.732 5.202 4.470 -0.001 0.000 0.271 3763 S C 1.179 175.780 174.600 0.001 0.000 1.135 3763 S CA 0.604 58.804 58.200 0.001 0.000 0.858 3763 S CB 1.542 64.741 63.200 -0.001 0.000 1.114 3763 S HN 1.321 nan 8.310 nan 0.000 0.468 3764 A N 2.069 124.887 122.820 -0.004 0.000 1.903 3764 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 3764 A C 2.115 179.698 177.584 -0.003 0.000 1.191 3764 A CA 2.131 54.164 52.037 -0.007 0.000 0.638 3764 A CB -0.989 17.994 19.000 -0.028 0.000 0.823 3764 A HN 0.927 nan 8.150 nan 0.000 0.451 3765 R N -0.603 119.893 120.500 -0.006 0.000 2.152 3765 R HA -0.034 4.305 4.340 -0.001 0.000 0.232 3765 R C 1.803 178.106 176.300 0.006 0.000 1.117 3765 R CA 1.138 57.237 56.100 -0.002 0.000 0.981 3765 R CB -0.292 30.006 30.300 -0.004 0.000 0.870 3765 R HN 0.466 nan 8.270 nan 0.000 0.451 3766 A N 0.297 123.121 122.820 0.007 0.000 2.278 3766 A HA 0.096 4.415 4.320 -0.001 0.000 0.212 3766 A C -0.282 177.310 177.584 0.014 0.000 1.213 3766 A CA 0.122 52.164 52.037 0.009 0.000 0.840 3766 A CB 0.092 19.096 19.000 0.006 0.000 0.866 3766 A HN 0.182 nan 8.150 nan 0.000 0.489 3767 E N -0.771 119.441 120.200 0.020 0.000 2.281 3767 E HA 0.496 4.845 4.350 -0.001 0.000 0.262 3767 E C -1.094 175.532 176.600 0.044 0.000 0.933 3767 E CA -0.713 55.704 56.400 0.029 0.000 0.809 3767 E CB 1.893 31.614 29.700 0.034 0.000 1.242 3767 E HN -0.053 nan 8.360 nan 0.000 0.418 3768 V N 1.367 121.308 119.914 0.046 0.000 2.509 3768 V HA 0.150 4.269 4.120 -0.001 0.000 0.284 3768 V C -0.342 175.808 176.094 0.094 0.000 1.047 3768 V CA -0.426 61.907 62.300 0.055 0.000 0.952 3768 V CB 0.930 32.769 31.823 0.026 0.000 0.988 3768 V HN 0.564 nan 8.190 nan 0.000 0.469 3769 H N 3.822 122.892 119.070 -0.000 0.000 2.505 3769 H HA 0.679 5.235 4.556 -0.000 0.000 0.338 3769 H C -0.783 174.545 175.328 -0.000 0.000 1.057 3769 H CA -0.511 55.537 56.048 -0.000 0.000 1.202 3769 H CB 1.259 31.021 29.762 -0.000 0.000 1.466 3769 H HN 0.445 nan 8.280 nan 0.000 0.499 3770 L N 0.000 120.900 121.223 -0.538 0.000 2.949 3770 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 3770 L CA 0.000 54.614 54.840 -0.377 0.000 0.813 3770 L CB 0.000 41.924 42.059 -0.225 0.000 0.961 3770 L HN 0.000 nan 8.230 nan 0.000 0.502