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 2bvq_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAFSPEVIP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.634 176.600 0.057 0.000 0.988 1 K CA 0.000 56.309 56.287 0.037 0.000 0.838 1 K CB 0.000 32.521 32.500 0.036 0.000 1.064 2 A N 3.681 126.537 122.820 0.060 0.000 2.406 2 A HA 0.404 4.724 4.320 -0.000 0.000 0.243 2 A C -0.449 177.226 177.584 0.152 0.000 1.082 2 A CA -0.295 51.794 52.037 0.088 0.000 0.786 2 A CB 0.136 19.169 19.000 0.054 0.000 1.029 2 A HN 0.630 nan 8.150 nan 0.000 0.495 3 F N 0.744 120.694 119.950 -0.000 0.000 2.375 3 F HA 0.466 4.993 4.527 -0.000 0.000 0.317 3 F C 1.110 176.910 175.800 -0.000 0.000 1.124 3 F CA -0.180 57.820 58.000 -0.000 0.000 1.050 3 F CB 1.083 40.083 39.000 -0.000 0.000 1.314 3 F HN 0.686 nan 8.300 nan 0.000 0.511 4 S N 2.632 117.689 115.700 -1.073 0.000 2.617 4 S HA 0.448 4.917 4.470 -0.000 0.000 0.269 4 S C -2.586 171.737 174.600 -0.463 0.000 1.292 4 S CA -1.180 56.600 58.200 -0.700 0.000 1.010 4 S CB 0.629 63.447 63.200 -0.637 0.000 0.944 4 S HN 0.427 nan 8.310 nan 0.000 0.536 5 P HA 0.408 nan 4.420 nan 0.000 0.277 5 P C -0.946 176.311 177.300 -0.072 0.000 1.240 5 P CA -0.392 62.651 63.100 -0.096 0.000 0.798 5 P CB 0.591 32.253 31.700 -0.064 0.000 0.979 6 E N 0.596 120.793 120.200 -0.004 0.000 2.199 6 E HA 0.320 4.670 4.350 -0.000 0.000 0.269 6 E C -0.611 175.995 176.600 0.009 0.000 0.899 6 E CA -1.024 55.385 56.400 0.015 0.000 0.772 6 E CB 2.204 31.941 29.700 0.061 0.000 1.155 6 E HN 0.131 nan 8.360 nan 0.000 0.408 7 V N 4.347 124.263 119.914 0.005 0.000 2.432 7 V HA 0.070 4.190 4.120 -0.000 0.000 0.271 7 V C 1.738 177.838 176.094 0.010 0.000 1.046 7 V CA -0.114 62.189 62.300 0.004 0.000 0.945 7 V CB 0.374 32.197 31.823 -0.001 0.000 0.992 7 V HN 0.673 nan 8.190 nan 0.000 0.471 8 I N 3.082 123.658 120.570 0.010 0.000 3.334 8 I HA 0.492 4.662 4.170 -0.000 0.000 0.282 8 I C -0.329 175.794 176.117 0.009 0.000 1.313 8 I CA 0.576 61.883 61.300 0.011 0.000 1.396 8 I CB -0.918 37.088 38.000 0.011 0.000 1.054 8 I HN 0.674 nan 8.210 nan 0.000 0.495 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P CA 0.000 nan 63.100 nan 0.000 0.800 9 P CB 0.000 nan 31.700 nan 0.000 0.726