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 1aze_1_B DATA FIRST_RESID 1 DATA SEQUENCE VPPPVPPRRR 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 P HA 0.384 4.804 4.420 -0.000 0.000 0.276 2 P C -2.476 174.824 177.300 -0.000 0.000 1.244 2 P CA -0.770 62.330 63.100 -0.000 0.000 0.801 2 P CB 0.107 31.807 31.700 -0.000 0.000 1.006 3 P HA 0.323 4.743 4.420 -0.000 0.000 0.270 3 P C -2.222 175.078 177.300 -0.000 0.000 1.242 3 P CA -0.709 62.391 63.100 -0.000 0.000 0.768 3 P CB -0.418 31.282 31.700 -0.000 0.000 0.820 4 P HA 0.270 4.690 4.420 -0.000 0.000 0.277 4 P C -1.677 175.623 177.300 -0.000 0.000 1.240 4 P CA -0.779 62.321 63.100 -0.000 0.000 0.798 4 P CB 1.260 32.960 31.700 -0.000 0.000 0.979 5 V N 2.836 122.750 119.914 -0.000 0.000 2.333 5 V HA 0.209 4.329 4.120 -0.000 0.000 0.274 5 V C -1.670 174.424 176.094 -0.000 0.000 1.028 5 V CA -1.893 60.407 62.300 -0.000 0.000 0.851 5 V CB 0.078 31.901 31.823 -0.000 0.000 1.000 5 V HN -0.055 8.135 8.190 -0.000 0.000 0.456 6 P HA 0.165 4.585 4.420 -0.000 0.000 0.270 6 P C -2.393 174.907 177.300 -0.000 0.000 1.223 6 P CA -1.045 62.055 63.100 -0.000 0.000 0.785 6 P CB -0.192 31.508 31.700 -0.000 0.000 0.923 7 P HA 0.060 4.480 4.420 -0.000 0.000 0.271 7 P C 0.165 177.465 177.300 -0.000 0.000 1.216 7 P CA -0.214 62.886 63.100 -0.000 0.000 0.771 7 P CB 0.744 32.444 31.700 -0.000 0.000 0.864 8 R N 2.140 122.640 120.500 -0.000 0.000 2.120 8 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 8 R C 0.315 176.615 176.300 -0.000 0.000 1.123 8 R CA 0.572 56.672 56.100 -0.000 0.000 0.975 8 R CB 0.059 30.359 30.300 -0.000 0.000 0.866 8 R HN 0.230 8.500 8.270 -0.000 0.000 0.446 9 R N -0.434 120.066 120.500 -0.000 0.000 1.002 9 R HA -0.139 4.201 4.340 -0.000 0.000 0.430 9 R C -1.080 175.220 176.300 -0.000 0.000 1.355 9 R CA 0.341 56.441 56.100 -0.000 0.000 1.047 9 R CB -0.004 30.296 30.300 -0.000 0.000 3.187 9 R HN 0.037 8.281 8.270 -0.000 0.026 0.514 10 R N 0.000 120.500 120.500 -0.000 0.000 2.786 10 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 10 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 10 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 10 R HN 0.000 8.270 8.270 -0.000 0.000 0.535