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 1bqh_1_F DATA FIRST_RESID 1 DATA SEQUENCE RGYVYQGL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.329 176.300 0.049 0.000 0.893 1 R CA 0.000 56.120 56.100 0.032 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 2 G N 0.089 108.925 108.800 0.060 0.000 2.588 2 G HA2 0.320 4.280 3.960 -0.000 0.000 0.278 2 G HA3 0.320 4.280 3.960 -0.000 0.000 0.278 2 G C -1.506 173.431 174.900 0.062 0.000 1.307 2 G CA 0.164 45.320 45.100 0.093 0.000 1.016 2 G HN 0.410 nan 8.290 nan 0.000 0.503 3 Y N -1.026 119.138 120.300 -0.226 0.000 2.409 3 Y HA 0.459 5.009 4.550 0.000 0.000 0.343 3 Y C -0.255 175.295 175.900 -0.582 0.000 0.973 3 Y CA -1.025 56.773 58.100 -0.504 0.000 1.064 3 Y CB 2.200 40.167 38.460 -0.821 0.000 1.207 3 Y HN 0.281 nan 8.280 nan 0.000 0.452 4 V N 7.695 127.116 119.914 -0.821 0.000 2.287 4 V HA 0.029 4.149 4.120 -0.000 0.000 0.246 4 V C -0.787 174.871 176.094 -0.726 0.000 1.165 4 V CA -0.386 61.595 62.300 -0.532 0.000 1.088 4 V CB -1.676 29.918 31.823 -0.382 0.000 1.242 4 V HN 0.585 nan 8.190 nan 0.000 0.497 5 Y N 2.468 122.648 120.300 -0.200 0.000 2.729 5 Y HA 0.048 4.598 4.550 -0.000 0.000 0.331 5 Y C 1.059 176.934 175.900 -0.041 0.000 1.208 5 Y CA 0.321 58.423 58.100 0.004 0.000 1.521 5 Y CB 0.103 38.632 38.460 0.114 0.000 1.233 5 Y HN 0.475 nan 8.280 nan 0.000 0.539 6 Q N 2.579 122.446 119.800 0.112 0.000 2.332 6 Q HA 0.189 4.529 4.340 -0.000 0.000 0.263 6 Q C 0.406 176.464 176.000 0.096 0.000 0.979 6 Q CA -0.163 55.680 55.803 0.066 0.000 0.885 6 Q CB 1.277 30.057 28.738 0.070 0.000 1.218 6 Q HN 0.972 nan 8.270 nan 0.000 0.405 7 G N 2.499 111.333 108.800 0.057 0.000 2.554 7 G HA2 0.311 4.270 3.960 -0.000 0.000 0.238 7 G HA3 0.311 4.270 3.960 -0.000 0.000 0.238 7 G C -0.285 174.644 174.900 0.049 0.000 1.259 7 G CA -0.221 44.909 45.100 0.050 0.000 0.843 7 G HN 0.535 nan 8.290 nan 0.000 0.582 8 L N 0.000 121.249 121.223 0.043 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.862 54.840 0.037 0.000 0.813 8 L CB 0.000 42.082 42.059 0.039 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502