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 2v64_1_G DATA FIRST_RESID 1 DATA SEQUENCE SWYSYPPPQR A 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.264 174.600 -0.559 0.000 1.055 1 S CA 0.000 57.979 58.200 -0.368 0.000 1.107 1 S CB 0.000 63.014 63.200 -0.310 0.000 0.593 2 W N 2.105 123.152 121.300 -0.421 0.000 2.469 2 W HA 0.742 5.404 4.660 0.003 0.000 0.320 2 W C -0.751 175.463 176.519 -0.509 0.000 1.086 2 W CA -0.295 56.852 57.345 -0.330 0.000 1.211 2 W CB 0.732 30.100 29.460 -0.154 0.000 1.298 2 W HN 0.605 nan 8.180 nan 0.000 0.525 3 Y N 1.211 121.683 120.300 0.286 0.000 2.524 3 Y HA 0.530 5.079 4.550 -0.003 0.000 0.347 3 Y C 0.009 176.026 175.900 0.195 0.000 1.005 3 Y CA -1.406 56.803 58.100 0.182 0.000 1.025 3 Y CB 2.403 40.928 38.460 0.108 0.000 1.275 3 Y HN 0.255 nan 8.280 nan 0.000 0.460 4 S N 2.280 118.179 115.700 0.332 0.000 2.526 4 S HA 0.578 5.047 4.470 -0.001 0.000 0.293 4 S C -1.937 172.830 174.600 0.278 0.000 1.092 4 S CA -0.477 57.874 58.200 0.251 0.000 0.980 4 S CB 0.787 64.088 63.200 0.168 0.000 1.048 4 S HN 0.690 nan 8.310 nan 0.000 0.483 5 Y N 5.443 125.795 120.300 0.086 0.000 2.535 5 Y HA 0.431 4.980 4.550 -0.002 0.000 0.341 5 Y C -2.336 173.590 175.900 0.043 0.000 1.041 5 Y CA -2.160 55.974 58.100 0.056 0.000 1.307 5 Y CB 1.037 39.525 38.460 0.047 0.000 1.095 5 Y HN 0.609 nan 8.280 nan 0.000 0.534 6 P HA 0.264 nan 4.420 nan 0.000 0.274 6 P C -2.766 174.456 177.300 -0.130 0.000 1.231 6 P CA -0.930 62.170 63.100 -0.001 0.000 0.790 6 P CB 0.834 32.566 31.700 0.054 0.000 0.951 7 P HA 0.271 nan 4.420 nan 0.000 0.278 7 P C -2.272 174.994 177.300 -0.056 0.000 1.266 7 P CA -1.412 61.596 63.100 -0.153 0.000 0.807 7 P CB -0.810 30.814 31.700 -0.126 0.000 1.094 8 P HA 0.009 nan 4.420 nan 0.000 0.265 8 P C -0.375 176.923 177.300 -0.005 0.000 1.187 8 P CA 0.353 63.451 63.100 -0.004 0.000 0.766 8 P CB 0.348 32.047 31.700 -0.001 0.000 0.820 9 Q N 2.231 122.035 119.800 0.006 0.000 2.409 9 Q HA 0.034 4.373 4.340 -0.001 0.000 0.240 9 Q C 1.428 177.429 176.000 0.001 0.000 1.226 9 Q CA -0.025 55.781 55.803 0.004 0.000 0.895 9 Q CB 0.103 28.846 28.738 0.009 0.000 1.491 9 Q HN 0.346 nan 8.270 nan 0.000 0.509 10 R N 1.235 121.733 120.500 -0.004 0.000 2.174 10 R HA -0.177 4.163 4.340 -0.001 0.000 0.253 10 R C 0.527 176.826 176.300 -0.002 0.000 1.165 10 R CA 1.342 57.440 56.100 -0.004 0.000 0.984 10 R CB -0.293 30.003 30.300 -0.007 0.000 0.873 10 R HN 0.560 nan 8.270 nan 0.000 0.456 11 A N 0.000 122.820 122.820 -0.001 0.000 0.000 11 A HA 0.000 4.319 4.320 -0.001 0.000 0.000 11 A CA 0.000 nan 52.037 nan 0.000 0.000 11 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 11 A HN 0.000 nan 8.150 nan 0.000 0.000