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 1duy_1_F DATA FIRST_RESID 2 DATA SEQUENCE LFGYPVYV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.903 176.870 0.055 0.000 1.165 2 L CA 0.000 54.861 54.840 0.035 0.000 0.813 2 L CB 0.000 42.062 42.059 0.005 0.000 0.961 3 F N 1.639 121.556 119.950 -0.054 0.000 2.595 3 F HA 0.360 4.887 4.527 -0.000 0.000 0.359 3 F C 1.164 176.897 175.800 -0.113 0.000 1.147 3 F CA 0.999 58.960 58.000 -0.066 0.000 1.341 3 F CB 1.324 40.308 39.000 -0.026 0.000 1.104 3 F HN 0.435 nan 8.300 nan 0.000 0.603 4 G N 3.887 112.161 108.800 -0.876 0.000 3.651 4 G HA2 0.137 4.097 3.960 -0.000 0.000 0.279 4 G HA3 0.137 4.097 3.960 -0.000 0.000 0.279 4 G C -1.229 173.171 174.900 -0.833 0.000 1.024 4 G CA 0.026 44.686 45.100 -0.734 0.000 0.813 4 G HN 0.437 nan 8.290 nan 0.000 0.518 5 Y N 0.330 120.190 120.300 -0.732 0.000 2.409 5 Y HA 0.474 5.024 4.550 -0.000 0.000 0.343 5 Y C -2.211 173.672 175.900 -0.029 0.000 0.973 5 Y CA -3.234 54.669 58.100 -0.328 0.000 1.064 5 Y CB 1.797 40.065 38.460 -0.320 0.000 1.207 5 Y HN -0.072 nan 8.280 nan 0.000 0.452 6 P HA 0.166 nan 4.420 nan 0.000 0.268 6 P C -1.130 176.215 177.300 0.074 0.000 1.204 6 P CA 0.025 63.157 63.100 0.053 0.000 0.768 6 P CB 0.599 32.369 31.700 0.116 0.000 0.842 7 V N 4.629 124.483 119.914 -0.099 0.000 2.531 7 V HA 0.373 4.493 4.120 -0.000 0.000 0.301 7 V C -0.898 175.065 176.094 -0.218 0.000 1.034 7 V CA -0.513 61.774 62.300 -0.021 0.000 0.865 7 V CB 1.163 33.015 31.823 0.047 0.000 0.995 7 V HN 0.398 nan 8.190 nan 0.000 0.424 8 Y N 2.943 123.277 120.300 0.057 0.000 2.409 8 Y HA 0.659 5.209 4.550 0.000 0.000 0.343 8 Y C 0.388 176.304 175.900 0.026 0.000 0.973 8 Y CA -0.970 57.152 58.100 0.038 0.000 1.064 8 Y CB 2.083 40.562 38.460 0.032 0.000 1.207 8 Y HN 0.599 nan 8.280 nan 0.000 0.452 9 V N 0.000 120.012 119.914 0.163 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.358 62.300 0.096 0.000 1.235 9 V CB 0.000 31.859 31.823 0.060 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556