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 1lvb_1_C DATA FIRST_RESID 301 DATA SEQUENCE TENLYFQSGT 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.693 174.700 -0.012 0.000 1.109 301 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 301 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 302 E N 2.703 122.896 120.200 -0.012 0.000 2.404 302 E HA 0.299 4.649 4.350 -0.000 0.000 0.261 302 E C -0.347 176.242 176.600 -0.019 0.000 1.074 302 E CA -0.801 55.592 56.400 -0.012 0.000 0.917 302 E CB 0.385 30.081 29.700 -0.007 0.000 0.965 302 E HN 0.506 nan 8.360 nan 0.000 0.433 303 N N 1.609 120.300 118.700 -0.016 0.000 2.508 303 N HA 0.274 5.014 4.740 -0.000 0.000 0.264 303 N C -0.417 175.081 175.510 -0.021 0.000 1.216 303 N CA -0.052 52.983 53.050 -0.024 0.000 0.943 303 N CB 0.573 39.051 38.487 -0.015 0.000 1.113 303 N HN 0.411 nan 8.380 nan 0.000 0.447 304 L N 0.612 121.800 121.223 -0.058 0.000 2.257 304 L HA 0.606 4.946 4.340 -0.000 0.000 0.257 304 L C -0.943 175.891 176.870 -0.061 0.000 1.033 304 L CA -1.233 53.565 54.840 -0.069 0.000 0.835 304 L CB 1.390 43.343 42.059 -0.177 0.000 1.398 304 L HN 0.567 nan 8.230 nan 0.000 0.429 305 Y N -1.498 118.671 120.300 -0.219 0.000 2.492 305 Y HA 0.603 5.153 4.550 -0.000 0.000 0.346 305 Y C -1.251 174.532 175.900 -0.195 0.000 0.997 305 Y CA -1.332 56.640 58.100 -0.215 0.000 1.025 305 Y CB 0.935 39.347 38.460 -0.080 0.000 1.263 305 Y HN 0.227 nan 8.280 nan 0.000 0.454 306 F N 2.959 122.881 119.950 -0.047 0.000 2.538 306 F HA 0.165 4.692 4.527 0.000 0.000 0.371 306 F C 1.060 176.757 175.800 -0.173 0.000 1.087 306 F CA 0.077 58.001 58.000 -0.126 0.000 1.250 306 F CB 1.032 40.018 39.000 -0.024 0.000 1.110 306 F HN 0.581 nan 8.300 nan 0.000 0.570 307 Q N 2.600 122.368 119.800 -0.053 0.000 2.642 307 Q HA 0.080 4.420 4.340 -0.000 0.000 0.319 307 Q C 0.010 176.042 176.000 0.052 0.000 1.030 307 Q CA -0.415 55.352 55.803 -0.060 0.000 0.943 307 Q CB 0.073 28.726 28.738 -0.141 0.000 1.323 307 Q HN 0.683 nan 8.270 nan 0.000 0.419 308 S N -1.512 114.249 115.700 0.101 0.000 2.652 308 S HA 0.663 5.133 4.470 -0.000 0.000 0.270 308 S C 0.541 175.189 174.600 0.079 0.000 1.243 308 S CA -0.667 57.572 58.200 0.065 0.000 0.999 308 S CB 1.760 64.987 63.200 0.044 0.000 0.973 308 S HN 0.303 nan 8.310 nan 0.000 0.544 309 G N 0.032 108.862 108.800 0.051 0.000 2.531 309 G HA2 0.547 4.507 3.960 -0.000 0.000 0.313 309 G HA3 0.547 4.507 3.960 -0.000 0.000 0.313 309 G C -0.133 174.794 174.900 0.045 0.000 1.238 309 G CA -0.766 44.365 45.100 0.052 0.000 0.994 309 G HN 0.763 nan 8.290 nan 0.000 0.493 310 T N 0.000 114.578 114.554 0.040 0.000 3.816 310 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 310 T CA 0.000 62.119 62.100 0.032 0.000 1.349 310 T CB 0.000 68.884 68.868 0.026 0.000 0.612 310 T HN 0.000 nan 8.240 nan 0.000 0.658