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 3e1r_1_C DATA FIRST_RESID 797 DATA SEQUENCE QAQGPPYPTY PGY 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 797 Q HA 0.000 nan 4.340 nan 0.000 0.214 797 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 797 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 797 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 798 A N 1.802 124.618 122.820 -0.008 0.000 2.462 798 A HA 0.537 4.857 4.320 0.000 0.000 0.243 798 A C -0.537 177.041 177.584 -0.010 0.000 1.076 798 A CA 0.249 52.281 52.037 -0.008 0.000 0.773 798 A CB 0.270 19.266 19.000 -0.006 0.000 1.010 798 A HN 0.392 nan 8.150 nan 0.000 0.493 799 Q N 0.583 120.377 119.800 -0.011 0.000 2.375 799 Q HA 0.568 4.908 4.340 0.000 0.000 0.271 799 Q C 0.233 176.225 176.000 -0.014 0.000 1.074 799 Q CA -0.579 55.215 55.803 -0.015 0.000 0.808 799 Q CB 2.355 31.083 28.738 -0.018 0.000 1.327 799 Q HN 0.895 nan 8.270 nan 0.000 0.441 800 G N 1.350 110.139 108.800 -0.017 0.000 2.557 800 G HA2 0.610 4.570 3.960 0.000 0.000 0.302 800 G HA3 0.610 4.570 3.960 0.000 0.000 0.302 800 G C -2.220 172.670 174.900 -0.017 0.000 1.311 800 G CA -0.896 44.196 45.100 -0.013 0.000 1.030 800 G HN 0.437 nan 8.290 nan 0.000 0.509 801 P HA 0.227 nan 4.420 nan 0.000 0.272 801 P C -1.985 175.283 177.300 -0.053 0.000 1.230 801 P CA -0.929 62.172 63.100 0.002 0.000 0.788 801 P CB 0.783 32.511 31.700 0.046 0.000 0.949 802 P HA -0.078 nan 4.420 nan 0.000 0.216 802 P C -0.355 176.599 177.300 -0.577 0.000 1.150 802 P CA 1.630 64.520 63.100 -0.349 0.000 0.837 802 P CB -0.106 31.392 31.700 -0.336 0.000 0.786 803 Y N -3.438 116.855 120.300 -0.011 0.000 2.581 803 Y HA 0.309 4.860 4.550 0.000 0.000 0.345 803 Y C -1.596 174.306 175.900 0.003 0.000 1.036 803 Y CA -2.152 55.940 58.100 -0.013 0.000 1.042 803 Y CB 0.558 38.996 38.460 -0.037 0.000 1.289 803 Y HN -0.280 nan 8.280 nan 0.000 0.471 804 P HA 0.017 nan 4.420 nan 0.000 0.225 804 P C -0.164 177.196 177.300 0.099 0.000 1.156 804 P CA 0.983 64.143 63.100 0.100 0.000 0.787 804 P CB 0.537 32.283 31.700 0.076 0.000 0.802 805 T N -0.263 114.364 114.554 0.122 0.000 2.863 805 T HA 0.272 4.622 4.350 0.000 0.000 0.285 805 T C -1.110 173.660 174.700 0.116 0.000 1.009 805 T CA -0.363 61.800 62.100 0.107 0.000 0.989 805 T CB 1.294 70.230 68.868 0.113 0.000 1.004 805 T HN -0.130 nan 8.240 nan 0.000 0.455 806 Y N 3.864 124.180 120.300 0.026 0.000 2.442 806 Y HA 0.288 4.838 4.550 0.001 0.000 0.330 806 Y C -2.190 173.736 175.900 0.044 0.000 1.129 806 Y CA -1.763 56.361 58.100 0.040 0.000 1.365 806 Y CB 0.507 38.972 38.460 0.010 0.000 1.233 806 Y HN 0.409 nan 8.280 nan 0.000 0.529 807 P HA 0.079 nan 4.420 nan 0.000 0.261 807 P C 0.359 177.561 177.300 -0.164 0.000 1.183 807 P CA 2.019 64.849 63.100 -0.450 0.000 0.761 807 P CB 0.456 31.804 31.700 -0.586 0.000 0.785 808 G N 1.626 110.412 108.800 -0.023 0.000 2.213 808 G HA2 -0.287 3.673 3.960 0.000 0.000 0.236 808 G HA3 -0.287 3.673 3.960 0.000 0.000 0.236 808 G C 0.094 175.084 174.900 0.150 0.000 0.991 808 G CA -0.236 44.906 45.100 0.070 0.000 0.629 808 G HN 0.529 nan 8.290 nan 0.000 0.517 809 Y N 0.000 120.356 120.300 0.094 0.000 0.000 809 Y HA 0.000 4.549 4.550 -0.001 0.000 0.000 809 Y CA 0.000 58.153 58.100 0.088 0.000 0.000 809 Y CB 0.000 38.535 38.460 0.124 0.000 0.000 809 Y HN 0.000 nan 8.280 nan 0.000 0.000