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 2vaa_1_P 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 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.117 56.100 0.028 0.000 0.921 1 R CB 0.000 30.312 30.300 0.021 0.000 0.687 2 G N 1.645 110.475 108.800 0.051 0.000 2.651 2 G HA2 0.139 4.099 3.960 -0.000 0.000 0.260 2 G HA3 0.139 4.099 3.960 -0.000 0.000 0.260 2 G C -1.121 173.813 174.900 0.057 0.000 1.216 2 G CA -0.019 45.127 45.100 0.077 0.000 0.913 2 G HN 0.466 nan 8.290 nan 0.000 0.535 3 Y N -0.624 119.569 120.300 -0.179 0.000 2.453 3 Y HA 0.490 5.040 4.550 -0.000 0.000 0.326 3 Y C -0.073 175.546 175.900 -0.468 0.000 1.186 3 Y CA -0.932 56.945 58.100 -0.372 0.000 1.200 3 Y CB 1.885 40.002 38.460 -0.572 0.000 1.247 3 Y HN 0.278 nan 8.280 nan 0.000 0.482 4 V N 6.776 126.076 119.914 -1.023 0.000 2.320 4 V HA 0.140 4.260 4.120 -0.000 0.000 0.265 4 V C -0.865 174.687 176.094 -0.905 0.000 1.048 4 V CA -0.659 61.229 62.300 -0.686 0.000 0.865 4 V CB -0.929 30.614 31.823 -0.466 0.000 1.043 4 V HN 0.608 nan 8.190 nan 0.000 0.474 5 Y N 2.625 122.781 120.300 -0.239 0.000 2.480 5 Y HA 0.299 4.849 4.550 0.000 0.000 0.338 5 Y C 0.687 176.564 175.900 -0.038 0.000 1.220 5 Y CA 0.111 58.192 58.100 -0.031 0.000 1.430 5 Y CB 0.380 38.885 38.460 0.076 0.000 1.311 5 Y HN 0.536 nan 8.280 nan 0.000 0.575 6 Q N 1.463 121.379 119.800 0.193 0.000 2.235 6 Q HA 0.456 4.796 4.340 -0.000 0.000 0.250 6 Q C -0.021 176.050 176.000 0.118 0.000 0.909 6 Q CA -0.417 55.455 55.803 0.115 0.000 0.910 6 Q CB 1.365 30.177 28.738 0.123 0.000 1.223 6 Q HN 0.832 nan 8.270 nan 0.000 0.432 7 G N 3.321 112.163 108.800 0.071 0.000 2.483 7 G HA2 0.365 4.325 3.960 -0.000 0.000 0.248 7 G HA3 0.365 4.325 3.960 -0.000 0.000 0.248 7 G C -0.387 174.544 174.900 0.050 0.000 1.248 7 G CA -0.531 44.603 45.100 0.055 0.000 0.838 7 G HN 0.647 nan 8.290 nan 0.000 0.566 8 L N 0.000 121.247 121.223 0.040 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.859 54.840 0.033 0.000 0.813 8 L CB 0.000 42.073 42.059 0.023 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502