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 1b07_1_C DATA FIRST_RESID 2 DATA SEQUENCE EVPGPVPPRR 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 2 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 3 V N 0.594 120.508 119.914 -0.000 0.000 2.261 3 V HA 0.181 4.301 4.120 -0.000 0.000 0.246 3 V C -0.070 176.024 176.094 -0.000 0.000 1.047 3 V CA 2.127 64.427 62.300 -0.000 0.000 1.015 3 V CB -1.312 30.511 31.823 -0.000 0.000 0.642 3 V HN 0.581 8.771 8.190 -0.000 0.000 0.446 4 P HA 0.471 4.891 4.420 -0.000 0.000 0.276 4 P C 0.289 177.589 177.300 -0.000 0.000 1.244 4 P CA 0.234 63.334 63.100 -0.000 0.000 0.801 4 P CB 0.696 32.396 31.700 -0.000 0.000 1.006 5 G N 1.158 109.958 108.800 -0.000 0.000 2.667 5 G HA2 0.401 4.361 3.960 -0.000 0.000 0.250 5 G HA3 0.401 4.361 3.960 -0.000 0.000 0.250 5 G C -1.561 173.339 174.900 -0.000 0.000 1.212 5 G CA -0.667 44.433 45.100 -0.000 0.000 0.874 5 G HN 0.477 8.767 8.290 -0.000 0.000 0.561 6 P HA 0.356 4.776 4.420 -0.000 0.000 0.272 6 P C 0.110 177.410 177.300 -0.000 0.000 1.223 6 P CA -0.659 62.441 63.100 -0.000 0.000 0.784 6 P CB 0.735 32.435 31.700 -0.000 0.000 0.923 7 V N -0.062 119.852 119.914 -0.000 0.000 2.843 7 V HA 0.264 4.384 4.120 -0.000 0.000 0.305 7 V C -1.709 174.385 176.094 -0.000 0.000 1.065 7 V CA -1.481 60.819 62.300 -0.000 0.000 1.116 7 V CB -0.690 31.133 31.823 -0.000 0.000 0.968 7 V HN 0.579 8.769 8.190 -0.000 0.000 0.487 8 P HA 0.360 4.780 4.420 -0.000 0.000 0.272 8 P C -2.655 174.645 177.300 -0.000 0.000 1.230 8 P CA -1.127 61.973 63.100 -0.000 0.000 0.788 8 P CB -0.465 31.235 31.700 -0.000 0.000 0.949 9 P HA 0.187 4.607 4.420 -0.000 0.000 0.268 9 P C -0.168 177.132 177.300 -0.000 0.000 1.204 9 P CA 0.204 63.304 63.100 -0.000 0.000 0.768 9 P CB 0.384 32.084 31.700 -0.000 0.000 0.842 10 R N 2.650 123.150 120.500 -0.000 0.000 2.265 10 R HA 0.636 4.976 4.340 -0.000 0.000 0.314 10 R C 0.823 177.123 176.300 -0.000 0.000 1.053 10 R CA -0.207 55.893 56.100 -0.000 0.000 0.931 10 R CB 0.466 30.766 30.300 -0.000 0.000 1.024 10 R HN 0.647 8.917 8.270 -0.000 0.000 0.457 11 R N 0.000 120.500 120.500 -0.000 0.000 2.786 11 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 11 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 11 R HN 0.000 8.270 8.270 -0.000 0.000 0.535