============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 2 0.840 11.891 12.819 39.927 -99.200 -91.000 PHE 31 1.000 20.292 20.632 45.708 -99.200 -91.000 TRP 34 1.040 9.289 18.458 52.683 -99.200 -91.000 TRP6 34 1.020 7.889 16.567 52.456 -99.200 -91.000 TYR 35 0.840 6.110 24.270 48.186 -99.200 -91.000 TYR 48 0.840 15.140 27.776 52.002 -99.200 -91.000 PHE 61 1.000 6.022 22.915 60.649 -99.200 -91.000 TYR 85 0.840 1.982 19.700 56.546 -99.200 -91.000 TYR 86 0.840 -0.324 19.273 48.009 -99.200 -91.000 TRP 90 1.040 14.218 22.668 38.045 -99.200 -91.000 TRP6 90 1.020 16.565 22.506 37.906 -99.200 -91.000 PHE 98 1.000 4.409 21.661 43.180 -99.200 -91.000 PHE 119 1.000 -32.860 9.955 51.135 -99.200 -91.000 PHE 140 1.000 -16.835 11.053 56.389 -99.200 -91.000 TYR 141 0.840 -11.325 13.439 63.850 -99.200 -91.000 TRP 149 1.040 -21.404 4.919 44.126 -99.200 -91.000 TRP6 149 1.020 -23.673 4.992 44.744 -99.200 -91.000 TYR 173 0.840 -13.307 16.137 58.068 -99.200 -91.000 TYR 178 0.840 -25.050 13.410 44.442 -99.200 -91.000 TRP 186 1.040 -33.169 1.655 40.625 -99.200 -91.000 TRP6 186 1.020 -35.535 1.739 40.766 -99.200 -91.000 HIS 189 0.900 -27.741 -4.196 36.256 -99.200 -91.000 TYR 192 0.840 -28.259 -0.625 40.677 -99.200 -91.000 HIS 198 0.900 -13.388 6.944 59.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g6aA1 SER 1 HA 0.02 -0.03 0.10 -0.75 4.49 3.83 3g6aA1 SER 1 HB2 0.03 -0.07 0.02 -0.04 3.95 3.89 3g6aA1 SER 1 HB3 0.01 0.01 0.03 -0.04 3.93 3.95 3g6aA1 TYR 2 H 0.09 0.19 0.04 -0.55 8.29 8.05 3g6aA1 TYR 2 HA -0.04 0.07 0.81 -0.75 4.56 4.65 3g6aA1 TYR 2 HB2 -0.07 -0.03 -0.52 -0.04 3.06 2.40 3g6aA1 TYR 2 HB3 -0.06 0.00 -0.14 -0.04 2.98 2.74 3g6aA1 TYR 2 HD2 -0.07 0.09 -0.06 -0.04 7.15 7.07 3g6aA1 TYR 2 HE2 -0.06 0.18 -0.14 -0.04 6.85 6.79 3g6aA1 GLU 3 H -0.34 0.22 0.18 -0.55 8.60 8.11 3g6aA1 GLU 3 HA -0.14 0.18 0.59 -0.75 4.29 4.17 3g6aA1 GLU 3 HB2 -0.08 0.04 -0.01 -0.04 2.09 2.00 3g6aA1 GLU 3 HB3 -0.05 0.09 0.10 -0.04 1.99 2.09 3g6aA1 GLU 3 HG2 -0.04 0.03 -0.09 -0.04 2.34 2.21 3g6aA1 GLU 3 HG3 -0.08 -0.10 -0.04 -0.04 2.34 2.07 3g6aA1 LEU 4 H -0.11 0.29 0.14 -0.55 8.37 8.14 3g6aA1 LEU 4 HA -0.18 0.40 0.90 -0.75 4.35 4.71 3g6aA1 LEU 4 HB2 -0.06 0.05 -0.24 -0.04 1.64 1.35 3g6aA1 LEU 4 HB3 -0.08 -0.04 -0.18 -0.04 1.64 1.29 3g6aA1 LEU 4 HG -0.24 -0.04 -0.47 -0.04 1.64 0.85 3g6aA1 LEU 4 HD13 -0.04 -0.00 -0.44 -0.04 0.93 0.40 3g6aA1 LEU 4 HD23 -0.19 0.04 -0.31 -0.04 0.89 0.39 3g6aA1 THR 5 H -0.04 0.38 0.35 -0.55 8.28 8.42 3g6aA1 THR 5 HA 0.00 0.12 1.19 -0.75 4.39 4.94 3g6aA1 THR 5 HB -0.00 0.06 0.03 -0.04 4.32 4.36 3g6aA1 THR 5 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 3g6aA1 GLN 6 H 0.03 0.22 0.26 -0.55 8.47 8.43 3g6aA1 GLN 6 HA 0.07 0.30 0.96 -0.75 4.36 4.94 3g6aA1 GLN 6 HB2 0.05 -0.09 0.02 -0.04 2.15 2.09 3g6aA1 GLN 6 HB3 0.08 0.24 -0.11 -0.04 2.02 2.19 3g6aA1 GLN 6 HG2 0.16 0.31 0.02 -0.04 2.40 2.84 3g6aA1 GLN 6 HG3 0.06 -0.22 -0.21 -0.04 2.39 1.98 3g6aA1 GLN 6 HE21 0.19 0.47 -0.01 -0.04 6.97 7.58 3g6aA1 GLN 6 HE22 0.22 0.11 -0.16 -0.04 7.69 7.81 3g6aA1 PRO 7 HA 0.01 0.09 0.66 -0.51 4.44 4.68 3g6aA1 PRO 7 HB2 0.00 0.11 0.06 -0.04 2.28 2.41 3g6aA1 PRO 7 HB3 0.00 -0.00 0.17 -0.04 2.02 2.15 3g6aA1 PRO 7 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 3g6aA1 PRO 7 HG3 0.02 -0.01 0.16 -0.04 2.03 2.16 3g6aA1 PRO 7 HD2 0.08 0.28 0.32 -0.04 3.68 4.32 3g6aA1 PRO 7 HD3 0.04 0.07 0.15 -0.04 3.65 3.87 3g6aA1 PRO 8 HA -0.01 0.22 0.50 -0.51 4.44 4.64 3g6aA1 PRO 8 HB2 -0.02 -0.02 0.06 -0.04 2.28 2.26 3g6aA1 PRO 8 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3g6aA1 PRO 8 HG2 -0.01 -0.00 0.12 -0.04 2.03 2.09 3g6aA1 PRO 8 HG3 -0.00 0.07 0.15 -0.04 2.03 2.21 3g6aA1 PRO 8 HD2 -0.01 0.06 0.26 -0.04 3.68 3.95 3g6aA1 PRO 8 HD3 -0.00 0.12 0.34 -0.04 3.65 4.07 3g6aA1 SER 9 H -0.02 0.20 -0.14 -0.55 8.46 7.96 3g6aA1 SER 9 HA -0.01 0.20 0.79 -0.75 4.49 4.72 3g6aA1 SER 9 HB2 -0.05 0.04 0.09 -0.04 3.95 3.99 3g6aA1 SER 9 HB3 -0.04 0.02 -0.22 -0.04 3.93 3.64 3g6aA1 VAL 10 H -0.01 0.70 0.32 -0.55 8.24 8.70 3g6aA1 VAL 10 HA -0.03 0.07 0.77 -0.75 4.13 4.19 3g6aA1 VAL 10 HB -0.03 -0.02 -0.01 -0.04 2.12 2.03 3g6aA1 VAL 10 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 3g6aA1 VAL 10 HG23 -0.02 0.01 -0.12 -0.04 0.95 0.78 3g6aA1 SER 11 H -0.04 0.18 0.20 -0.55 8.46 8.26 3g6aA1 SER 11 HA -0.02 0.32 0.96 -0.75 4.49 5.00 3g6aA1 SER 11 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.93 3g6aA1 SER 11 HB3 -0.03 -0.05 0.02 -0.04 3.93 3.83 3g6aA1 VAL 12 H 0.00 0.59 0.27 -0.55 8.24 8.55 3g6aA1 VAL 12 HA -0.02 0.06 0.62 -0.75 4.13 4.05 3g6aA1 VAL 12 HB -0.03 0.01 -0.24 -0.04 2.12 1.81 3g6aA1 VAL 12 HG13 -0.04 -0.03 -0.40 -0.04 0.97 0.46 3g6aA1 VAL 12 HG23 -0.05 0.04 -0.08 -0.04 0.95 0.82 3g6aA1 ALA 13 H -0.01 0.17 0.12 -0.55 8.40 8.13 3g6aA1 ALA 13 HA 0.03 0.00 0.64 -0.75 4.34 4.26 3g6aA1 ALA 13 HB3 0.01 0.03 0.09 -0.04 1.41 1.49 3g6aA1 PRO 14 HA 0.00 0.29 0.39 -0.51 4.44 4.61 3g6aA1 PRO 14 HB2 0.01 0.01 0.08 -0.04 2.28 2.34 3g6aA1 PRO 14 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 3g6aA1 PRO 14 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 3g6aA1 PRO 14 HG3 0.04 0.10 -0.02 -0.04 2.03 2.10 3g6aA1 PRO 14 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 3g6aA1 PRO 14 HD3 0.04 0.04 0.23 -0.04 3.65 3.92 3g6aA1 GLY 15 H -0.02 0.52 0.12 -0.55 8.43 8.51 3g6aA1 GLY 15 HA2 -0.03 -0.05 0.27 -0.51 4.01 3.69 3g6aA1 GLY 15 HA3 -0.02 0.14 0.79 -0.51 4.01 4.42 3g6aA1 GLN 16 H -0.02 0.55 -0.21 -0.55 8.47 8.25 3g6aA1 GLN 16 HA -0.03 0.03 0.57 -0.75 4.36 4.18 3g6aA1 GLN 16 HB2 -0.03 0.04 0.08 -0.04 2.15 2.21 3g6aA1 GLN 16 HB3 -0.04 0.12 0.10 -0.04 2.02 2.16 3g6aA1 GLN 16 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 3g6aA1 GLN 16 HG3 -0.01 0.01 0.03 -0.04 2.39 2.38 3g6aA1 GLN 16 HE21 -0.01 0.02 0.04 -0.04 6.97 6.98 3g6aA1 GLN 16 HE22 -0.01 0.03 0.04 -0.04 7.69 7.70 3g6aA1 THR 17 H -0.05 0.11 0.21 -0.55 8.28 8.00 3g6aA1 THR 17 HA -0.10 0.18 0.97 -0.75 4.39 4.69 3g6aA1 THR 17 HB -0.10 0.18 0.04 -0.04 4.32 4.40 3g6aA1 THR 17 HG23 -0.07 -0.07 0.11 -0.04 1.22 1.15 3g6aA1 ALA 18 H -0.14 0.59 0.29 -0.55 8.40 8.59 3g6aA1 ALA 18 HA -0.10 0.15 0.85 -0.75 4.34 4.48 3g6aA1 ALA 18 HB3 -0.15 0.00 -0.08 -0.04 1.41 1.15 3g6aA1 ARG 19 H -0.10 0.23 0.11 -0.55 8.46 8.15 3g6aA1 ARG 19 HA -0.17 0.34 0.88 -0.75 4.34 4.64 3g6aA1 ARG 19 HB2 -0.07 -0.02 0.10 -0.04 1.90 1.87 3g6aA1 ARG 19 HB3 -0.08 -0.01 -0.06 -0.04 1.80 1.61 3g6aA1 ARG 19 HG2 -0.10 0.07 -0.57 -0.04 1.67 1.02 3g6aA1 ARG 19 HG3 -0.06 -0.01 -0.15 -0.04 1.67 1.41 3g6aA1 ARG 19 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.00 3g6aA1 ARG 19 HD3 -0.08 0.02 -0.12 -0.04 3.22 3.00 3g6aA1 ILE 20 H -0.26 0.53 0.22 -0.55 8.25 8.19 3g6aA1 ILE 20 HA -0.04 0.16 0.97 -0.75 4.18 4.51 3g6aA1 ILE 20 HB -0.31 -0.05 0.09 -0.04 1.89 1.58 3g6aA1 ILE 20 HG12 -0.06 0.05 -0.13 -0.04 1.49 1.31 3g6aA1 ILE 20 HG13 -0.21 -0.10 -0.34 -0.04 1.21 0.52 3g6aA1 ILE 20 HG23 0.20 0.04 -0.13 -0.04 0.93 0.99 3g6aA1 ILE 20 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 3g6aA1 SER 21 H 0.06 0.14 0.18 -0.55 8.46 8.30 3g6aA1 SER 21 HA 0.16 0.28 0.82 -0.75 4.49 5.00 3g6aA1 SER 21 HB2 0.08 -0.04 0.07 -0.04 3.95 4.02 3g6aA1 SER 21 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.89 3g6aA1 CYS 22 H 0.19 0.29 0.30 -0.55 8.50 8.72 3g6aA1 CYS 22 HA 0.10 0.26 0.79 -0.75 4.58 4.97 3g6aA1 CYS 22 HB2 0.16 0.08 -0.24 -0.04 2.97 2.93 3g6aA1 CYS 22 HB3 0.14 -0.03 0.04 -0.04 2.97 3.09 3g6aA1 SER 23 H 0.01 0.45 0.36 -0.55 8.46 8.73 3g6aA1 SER 23 HA 0.01 0.36 1.10 -0.75 4.49 5.21 3g6aA1 SER 23 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3g6aA1 SER 23 HB3 -0.00 0.03 0.11 -0.04 3.93 4.02 3g6aA1 GLY 24 H -0.01 0.49 0.33 -0.55 8.43 8.69 3g6aA1 GLY 24 HA2 -0.13 0.12 0.43 -0.51 4.01 3.92 3g6aA1 GLY 24 HA3 -0.21 0.12 0.43 -0.51 4.01 3.84 3g6aA1 ASP 25 H -0.06 0.23 0.15 -0.55 8.40 8.17 3g6aA1 ASP 25 HA 0.04 -0.01 0.56 -0.75 4.63 4.47 3g6aA1 ASP 25 HB2 0.12 0.05 0.22 -0.04 2.71 3.06 3g6aA1 ASP 25 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 3g6aA1 ASN 26 H 0.04 0.15 0.33 -0.55 8.53 8.51 3g6aA1 ASN 26 HA 0.02 0.07 0.47 -0.75 4.76 4.56 3g6aA1 ASN 26 HB2 0.01 -0.02 -0.02 -0.04 2.88 2.81 3g6aA1 ASN 26 HB3 0.02 0.24 -0.00 -0.04 2.79 3.00 3g6aA1 ASN 26 HD21 -0.05 0.02 0.06 -0.04 7.03 7.01 3g6aA1 ASN 26 HD22 -0.06 0.07 0.05 -0.04 7.74 7.75 3g6aA1 ILE 27 H 0.07 0.36 -0.11 -0.55 8.25 8.02 3g6aA1 ILE 27 HA 0.15 0.13 0.42 -0.75 4.18 4.13 3g6aA1 ILE 27 HB 0.07 -0.01 -0.20 -0.04 1.89 1.70 3g6aA1 ILE 27 HG12 0.04 -0.01 -0.13 -0.04 1.49 1.35 3g6aA1 ILE 27 HG13 0.09 0.01 -0.20 -0.04 1.21 1.07 3g6aA1 ILE 27 HG23 0.03 0.05 -0.37 -0.04 0.93 0.60 3g6aA1 ILE 27 HD13 -0.00 -0.01 -0.26 -0.04 0.88 0.56 3g6aA1 GLY 28 H 0.01 0.39 -0.21 -0.55 8.43 8.07 3g6aA1 GLY 28 HA2 -0.03 0.10 0.25 -0.51 4.01 3.81 3g6aA1 GLY 28 HA3 -0.02 -0.16 0.23 -0.51 4.01 3.54 3g6aA1 GLY 29 H -0.04 0.16 -0.38 -0.55 8.43 7.62 3g6aA1 GLY 29 HA2 -0.11 0.10 0.63 -0.51 4.01 4.13 3g6aA1 GLY 29 HA3 -0.07 -0.02 0.30 -0.51 4.01 3.72 3g6aA1 THR 30 H -0.11 0.32 -0.56 -0.55 8.28 7.39 3g6aA1 THR 30 HA 0.03 0.15 0.81 -0.75 4.39 4.64 3g6aA1 THR 30 HB 0.07 -0.03 0.14 -0.04 4.32 4.46 3g6aA1 THR 30 HG23 -0.16 0.00 -0.14 -0.04 1.22 0.88 3g6aA1 PHE 31 H 0.37 0.17 0.13 -0.55 8.34 8.46 3g6aA1 PHE 31 HA 0.06 0.20 0.82 -0.75 4.62 4.95 3g6aA1 PHE 31 HB2 0.11 -0.03 0.16 -0.04 3.15 3.35 3g6aA1 PHE 31 HB3 0.08 -0.07 0.01 -0.04 3.06 3.04 3g6aA1 PHE 31 HD2 0.09 -0.02 -0.03 -0.04 7.28 7.28 3g6aA1 PHE 31 HE2 0.06 0.02 -0.05 -0.04 7.38 7.37 3g6aA1 PHE 31 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.26 3g6aA1 VAL 32 H 0.10 0.18 0.11 -0.55 8.24 8.07 3g6aA1 VAL 32 HA 0.01 0.27 0.48 -0.75 4.13 4.15 3g6aA1 VAL 32 HB 0.08 -0.03 0.03 -0.04 2.12 2.16 3g6aA1 VAL 32 HG13 -0.34 0.04 -0.08 -0.04 0.97 0.54 3g6aA1 VAL 32 HG23 0.01 0.01 -0.14 -0.04 0.95 0.80 3g6aA1 SER 33 H -0.07 0.56 0.33 -0.55 8.46 8.74 3g6aA1 SER 33 HA 0.04 0.29 0.91 -0.75 4.49 4.98 3g6aA1 SER 33 HB2 0.08 -0.04 0.03 -0.04 3.95 3.98 3g6aA1 SER 33 HB3 -0.29 0.06 0.03 -0.04 3.93 3.69 3g6aA1 TRP 34 H 0.03 0.71 0.39 -0.55 7.97 8.55 3g6aA1 TRP 34 HA 0.11 0.32 1.04 -0.75 4.62 5.34 3g6aA1 TRP 34 HB2 0.03 -0.08 0.00 -0.04 3.23 3.15 3g6aA1 TRP 34 HB3 0.15 0.04 -0.09 -0.04 3.23 3.29 3g6aA1 TRP 34 HD1 0.04 0.00 -0.35 -0.04 7.22 6.87 3g6aA1 TRP 34 HE1 0.04 0.05 -0.26 -0.04 10.20 10.00 3g6aA1 TRP 34 HE3 0.20 0.03 -0.30 -0.04 7.59 7.48 3g6aA1 TRP 34 HZ2 0.04 -0.05 -0.57 -0.04 7.44 6.82 3g6aA1 TRP 34 HZ3 0.09 0.02 -0.30 -0.04 7.13 6.89 3g6aA1 TRP 34 HH2 0.04 0.08 -0.46 -0.04 7.19 6.80 3g6aA1 TYR 35 H 0.53 0.58 0.33 -0.55 8.29 9.18 3g6aA1 TYR 35 HA 0.18 0.25 0.95 -0.75 4.56 5.19 3g6aA1 TYR 35 HB2 0.25 -0.03 0.02 -0.04 3.06 3.26 3g6aA1 TYR 35 HB3 0.11 0.01 -0.13 -0.04 2.98 2.93 3g6aA1 TYR 35 HD2 0.18 0.07 -0.36 -0.04 7.15 7.00 3g6aA1 TYR 35 HE2 0.14 -0.02 -0.20 -0.04 6.85 6.73 3g6aA1 GLN 36 H 0.13 0.68 0.36 -0.55 8.47 9.10 3g6aA1 GLN 36 HA -0.38 0.25 0.97 -0.75 4.36 4.44 3g6aA1 GLN 36 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.06 3g6aA1 GLN 36 HB3 -0.05 -0.01 0.13 -0.04 2.02 2.05 3g6aA1 GLN 36 HG2 -0.20 -0.01 -0.25 -0.04 2.40 1.89 3g6aA1 GLN 36 HG3 -0.70 0.04 -0.10 -0.04 2.39 1.59 3g6aA1 GLN 36 HE21 0.29 -0.03 -0.05 -0.04 6.97 7.14 3g6aA1 GLN 36 HE22 0.48 0.03 -0.10 -0.04 7.69 8.07 3g6aA1 GLN 37 H -0.16 0.86 0.28 -0.55 8.47 8.90 3g6aA1 GLN 37 HA 0.01 0.17 0.77 -0.75 4.36 4.56 3g6aA1 GLN 37 HB2 0.08 -0.08 -0.20 -0.04 2.15 1.91 3g6aA1 GLN 37 HB3 0.16 -0.04 0.04 -0.04 2.02 2.14 3g6aA1 GLN 37 HG2 0.05 -0.03 -0.36 -0.04 2.40 2.01 3g6aA1 GLN 37 HG3 0.01 0.15 -0.31 -0.04 2.39 2.20 3g6aA1 GLN 37 HE21 -0.08 -0.12 -0.01 -0.04 6.97 6.73 3g6aA1 GLN 37 HE22 -0.03 0.44 0.17 -0.04 7.69 8.22 3g6aA1 LYS 38 H 0.00 0.15 0.02 -0.55 8.42 8.04 3g6aA1 LYS 38 HA 0.02 0.15 0.86 -0.75 4.32 4.59 3g6aA1 LYS 38 HB2 0.02 -0.05 0.09 -0.04 1.87 1.88 3g6aA1 LYS 38 HB3 0.03 0.07 0.09 -0.04 1.79 1.94 3g6aA1 LYS 38 HG2 0.04 0.20 0.13 -0.04 1.46 1.79 3g6aA1 LYS 38 HG3 0.00 -0.09 -0.07 -0.04 1.46 1.26 3g6aA1 LYS 38 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 3g6aA1 LYS 38 HD3 0.04 -0.04 0.04 -0.04 1.68 1.68 3g6aA1 LYS 38 HE2 0.07 0.10 0.06 -0.04 2.99 3.17 3g6aA1 LYS 38 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 3g6aA1 PRO 39 HA 0.05 0.02 0.47 -0.51 4.44 4.46 3g6aA1 PRO 39 HB2 0.05 0.01 0.10 -0.04 2.28 2.40 3g6aA1 PRO 39 HB3 0.07 0.03 0.09 -0.04 2.02 2.16 3g6aA1 PRO 39 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 3g6aA1 PRO 39 HG3 0.09 0.05 0.09 -0.04 2.03 2.21 3g6aA1 PRO 39 HD2 0.05 0.12 0.23 -0.04 3.68 4.04 3g6aA1 PRO 39 HD3 0.05 0.15 0.26 -0.04 3.65 4.08 3g6aA1 GLY 40 H 0.03 0.14 0.17 -0.55 8.43 8.23 3g6aA1 GLY 40 HA2 0.02 -0.03 0.38 -0.51 4.01 3.86 3g6aA1 GLY 40 HA3 0.02 0.10 0.60 -0.51 4.01 4.22 3g6aA1 GLN 41 H 0.02 0.42 -0.53 -0.55 8.47 7.83 3g6aA1 GLN 41 HA 0.00 0.09 0.69 -0.75 4.36 4.39 3g6aA1 GLN 41 HB2 0.01 0.01 -0.00 -0.04 2.15 2.13 3g6aA1 GLN 41 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 3g6aA1 GLN 41 HG2 0.02 0.10 -0.23 -0.04 2.40 2.25 3g6aA1 GLN 41 HG3 0.02 -0.04 -0.05 -0.04 2.39 2.28 3g6aA1 GLN 41 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.86 3g6aA1 GLN 41 HE22 0.01 0.03 -0.07 -0.04 7.69 7.62 3g6aA1 ALA 42 H -0.01 0.07 0.16 -0.55 8.40 8.08 3g6aA1 ALA 42 HA -0.04 0.10 0.62 -0.75 4.34 4.27 3g6aA1 ALA 42 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 3g6aA1 PRO 43 HA 0.03 0.28 0.48 -0.51 4.44 4.72 3g6aA1 PRO 43 HB2 -0.07 -0.05 -0.11 -0.04 2.28 2.01 3g6aA1 PRO 43 HB3 0.03 -0.01 -0.11 -0.04 2.02 1.89 3g6aA1 PRO 43 HG2 -0.32 0.00 -0.01 -0.04 2.03 1.67 3g6aA1 PRO 43 HG3 -0.17 0.07 -0.02 -0.04 2.03 1.86 3g6aA1 PRO 43 HD2 -0.11 0.05 0.14 -0.04 3.68 3.73 3g6aA1 PRO 43 HD3 -0.11 0.12 0.21 -0.04 3.65 3.84 3g6aA1 VAL 44 H 0.11 0.59 0.37 -0.55 8.24 8.76 3g6aA1 VAL 44 HA 0.10 0.13 0.85 -0.75 4.13 4.44 3g6aA1 VAL 44 HB 0.03 0.03 0.02 -0.04 2.12 2.16 3g6aA1 VAL 44 HG13 0.02 0.03 -0.10 -0.04 0.97 0.87 3g6aA1 VAL 44 HG23 0.01 0.03 0.04 -0.04 0.95 0.99 3g6aA1 LEU 45 H 0.12 0.13 0.10 -0.55 8.37 8.17 3g6aA1 LEU 45 HA -0.12 0.12 0.56 -0.75 4.35 4.16 3g6aA1 LEU 45 HB2 0.12 -0.02 0.08 -0.04 1.64 1.77 3g6aA1 LEU 45 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 3g6aA1 LEU 45 HG 0.04 0.02 -0.36 -0.04 1.64 1.30 3g6aA1 LEU 45 HD13 -0.25 0.04 -0.04 -0.04 0.93 0.64 3g6aA1 LEU 45 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 3g6aA1 VAL 46 H -0.01 0.55 0.40 -0.55 8.24 8.63 3g6aA1 VAL 46 HA -0.07 0.25 1.07 -0.75 4.13 4.61 3g6aA1 VAL 46 HB -0.42 0.00 -0.01 -0.04 2.12 1.65 3g6aA1 VAL 46 HG13 -0.27 0.01 -0.12 -0.04 0.97 0.55 3g6aA1 VAL 46 HG23 0.14 -0.00 -0.26 -0.04 0.95 0.79 3g6aA1 ILE 47 H 0.09 0.29 0.25 -0.55 8.25 8.32 3g6aA1 ILE 47 HA 0.10 0.40 0.69 -0.75 4.18 4.61 3g6aA1 ILE 47 HB 0.37 -0.15 -0.09 -0.04 1.89 1.99 3g6aA1 ILE 47 HG12 0.07 -0.05 -0.59 -0.04 1.49 0.88 3g6aA1 ILE 47 HG13 0.01 -0.03 -0.41 -0.04 1.21 0.74 3g6aA1 ILE 47 HG23 0.23 0.01 -0.46 -0.04 0.93 0.67 3g6aA1 ILE 47 HD13 0.05 0.05 -0.29 -0.04 0.88 0.65 3g6aA1 TYR 48 H 0.01 0.80 0.20 -0.55 8.29 8.75 3g6aA1 TYR 48 HA 0.05 0.14 0.83 -0.75 4.56 4.83 3g6aA1 TYR 48 HB2 0.03 -0.07 0.06 -0.04 3.06 3.04 3g6aA1 TYR 48 HB3 0.01 0.02 -0.06 -0.04 2.98 2.90 3g6aA1 TYR 48 HD2 0.02 0.00 -0.19 -0.04 7.15 6.94 3g6aA1 TYR 48 HE2 0.01 0.00 -0.32 -0.04 6.85 6.50 3g6aA1 ASP 49 H 0.23 0.15 -0.06 -0.55 8.40 8.17 3g6aA1 ASP 49 HA 0.29 -0.02 0.20 -0.75 4.63 4.34 3g6aA1 ASP 49 HB2 -0.02 0.05 -0.13 -0.04 2.71 2.56 3g6aA1 ASP 49 HB3 0.19 0.03 0.18 -0.04 2.70 3.05 3g6aA1 ASP 50 H 0.15 0.84 -0.22 -0.55 8.40 8.62 3g6aA1 ASP 50 HA 0.16 -0.02 0.25 -0.75 4.63 4.27 3g6aA1 ASP 50 HB2 0.07 0.27 0.19 -0.04 2.71 3.20 3g6aA1 ASP 50 HB3 0.06 -0.03 -0.10 -0.04 2.70 2.59 3g6aA1 ASN 51 H 0.00 0.31 -0.24 -0.55 8.53 8.05 3g6aA1 ASN 51 HA 0.03 0.04 0.79 -0.75 4.76 4.87 3g6aA1 ASN 51 HB2 0.00 -0.07 0.26 -0.04 2.88 3.03 3g6aA1 ASN 51 HB3 0.02 0.25 -0.08 -0.04 2.79 2.94 3g6aA1 ASN 51 HD21 0.01 -0.04 0.02 -0.04 7.03 6.99 3g6aA1 ASN 51 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 3g6aA1 ASP 52 H -0.19 0.48 0.13 -0.55 8.40 8.27 3g6aA1 ASP 52 HA -0.16 0.18 1.03 -0.75 4.63 4.92 3g6aA1 ASP 52 HB2 -1.23 -0.01 0.00 -0.04 2.71 1.43 3g6aA1 ASP 52 HB3 -0.60 0.00 -0.03 -0.04 2.70 2.03 3g6aA1 ARG 53 H -0.07 0.16 0.17 -0.55 8.46 8.17 3g6aA1 ARG 53 HA 0.06 0.29 0.81 -0.75 4.34 4.75 3g6aA1 ARG 53 HB2 0.04 0.09 -0.03 -0.04 1.90 1.96 3g6aA1 ARG 53 HB3 0.03 -0.10 0.14 -0.04 1.80 1.83 3g6aA1 ARG 53 HG2 0.06 -0.08 -0.16 -0.04 1.67 1.46 3g6aA1 ARG 53 HG3 0.05 0.07 0.02 -0.04 1.67 1.78 3g6aA1 ARG 53 HD2 0.09 0.22 -0.20 -0.04 3.22 3.29 3g6aA1 ARG 53 HD3 0.12 0.07 -0.03 -0.04 3.22 3.34 3g6aA1 PRO 54 HA 0.20 -0.04 0.43 -0.51 4.44 4.53 3g6aA1 PRO 54 HB2 0.05 0.08 -0.11 -0.04 2.28 2.26 3g6aA1 PRO 54 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 3g6aA1 PRO 54 HG2 0.09 0.16 -0.26 -0.04 2.03 1.98 3g6aA1 PRO 54 HG3 0.23 -0.06 -0.14 -0.04 2.03 2.02 3g6aA1 PRO 54 HD2 0.08 0.26 0.05 -0.04 3.68 4.02 3g6aA1 PRO 54 HD3 0.22 0.15 -0.03 -0.04 3.65 3.96 3g6aA1 SER 55 H 0.06 0.06 0.15 -0.55 8.46 8.19 3g6aA1 SER 55 HA 0.05 0.07 0.48 -0.75 4.49 4.34 3g6aA1 SER 55 HB2 0.03 0.00 0.02 -0.04 3.95 3.97 3g6aA1 SER 55 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 3g6aA1 GLY 56 H 0.04 0.13 0.15 -0.55 8.43 8.20 3g6aA1 GLY 56 HA2 0.03 -0.05 0.30 -0.51 4.01 3.77 3g6aA1 GLY 56 HA3 0.02 0.17 0.78 -0.51 4.01 4.47 3g6aA1 ILE 57 H 0.04 0.43 -0.11 -0.55 8.25 8.05 3g6aA1 ILE 57 HA 0.00 0.17 0.95 -0.75 4.18 4.55 3g6aA1 ILE 57 HB 0.00 0.11 0.11 -0.04 1.89 2.07 3g6aA1 ILE 57 HG12 -0.20 -0.04 0.12 -0.04 1.49 1.32 3g6aA1 ILE 57 HG13 -0.19 -0.03 0.07 -0.04 1.21 1.02 3g6aA1 ILE 57 HG23 -0.11 0.03 -0.02 -0.04 0.93 0.79 3g6aA1 ILE 57 HD13 -0.03 -0.02 -0.21 -0.04 0.88 0.59 3g6aA1 PRO 58 HA 0.11 -0.02 0.49 -0.51 4.44 4.51 3g6aA1 PRO 58 HB2 0.42 -0.01 0.06 -0.04 2.28 2.70 3g6aA1 PRO 58 HB3 0.14 -0.01 0.11 -0.04 2.02 2.22 3g6aA1 PRO 58 HG2 0.28 0.04 0.07 -0.04 2.03 2.39 3g6aA1 PRO 58 HG3 0.13 0.03 0.08 -0.04 2.03 2.23 3g6aA1 PRO 58 HD2 0.11 0.11 0.23 -0.04 3.68 4.09 3g6aA1 PRO 58 HD3 0.08 0.30 0.17 -0.04 3.65 4.16 3g6aA1 GLU 59 H 0.07 0.09 0.19 -0.55 8.60 8.40 3g6aA1 GLU 59 HA 0.08 0.23 0.49 -0.75 4.29 4.33 3g6aA1 GLU 59 HB2 0.04 -0.01 0.15 -0.04 2.09 2.23 3g6aA1 GLU 59 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3g6aA1 GLU 59 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 3g6aA1 GLU 59 HG3 0.03 0.05 0.11 -0.04 2.34 2.49 3g6aA1 ARG 60 H 0.04 -0.04 -0.38 -0.55 8.46 7.53 3g6aA1 ARG 60 HA -0.08 0.04 0.47 -0.75 4.34 4.02 3g6aA1 ARG 60 HB2 -0.44 -0.01 -0.09 -0.04 1.90 1.32 3g6aA1 ARG 60 HB3 -0.18 0.27 0.12 -0.04 1.80 1.97 3g6aA1 ARG 60 HG2 -0.03 -0.08 0.02 -0.04 1.67 1.54 3g6aA1 ARG 60 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 3g6aA1 ARG 60 HD2 -0.11 0.31 0.04 -0.04 3.22 3.42 3g6aA1 ARG 60 HD3 -0.03 -0.06 0.03 -0.04 3.22 3.11 3g6aA1 PHE 61 H 0.21 0.28 -0.28 -0.55 8.34 8.00 3g6aA1 PHE 61 HA -0.09 0.22 0.76 -0.75 4.62 4.76 3g6aA1 PHE 61 HB2 -0.00 0.14 0.07 -0.04 3.15 3.32 3g6aA1 PHE 61 HB3 -0.04 -0.01 -0.11 -0.04 3.06 2.86 3g6aA1 PHE 61 HD2 -0.02 0.10 -0.07 -0.04 7.28 7.25 3g6aA1 PHE 61 HE2 0.10 -0.02 -0.06 -0.04 7.38 7.36 3g6aA1 PHE 61 HZ 0.13 0.01 -0.07 -0.04 7.32 7.35 3g6aA1 SER 62 H -0.05 0.64 0.42 -0.55 8.46 8.93 3g6aA1 SER 62 HA 0.02 0.16 0.57 -0.75 4.49 4.48 3g6aA1 SER 62 HB2 -0.02 -0.02 0.12 -0.04 3.95 3.99 3g6aA1 SER 62 HB3 -0.02 0.10 -0.12 -0.04 3.93 3.85 3g6aA1 GLY 63 H -0.01 0.26 0.28 -0.55 8.43 8.41 3g6aA1 GLY 63 HA2 -0.10 0.21 1.03 -0.51 4.01 4.64 3g6aA1 GLY 63 HA3 0.02 0.11 0.46 -0.51 4.01 4.10 3g6aA1 SER 64 H 0.05 0.46 0.41 -0.55 8.46 8.83 3g6aA1 SER 64 HA 0.04 0.16 0.83 -0.75 4.49 4.76 3g6aA1 SER 64 HB2 0.00 0.04 -0.04 -0.04 3.95 3.91 3g6aA1 SER 64 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 3g6aA1 ASN 65 H 0.03 0.27 0.17 -0.55 8.53 8.47 3g6aA1 ASN 65 HA 0.08 0.14 0.81 -0.75 4.76 5.04 3g6aA1 ASN 65 HB2 0.09 0.05 -0.18 -0.04 2.88 2.80 3g6aA1 ASN 65 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 3g6aA1 ASN 65 HD21 -0.05 0.38 0.02 -0.04 7.03 7.34 3g6aA1 ASN 65 HD22 -0.06 -0.08 0.04 -0.04 7.74 7.60 3g6aA1 SER 66 H 0.03 0.53 0.15 -0.55 8.46 8.62 3g6aA1 SER 66 HA -0.01 0.08 0.68 -0.75 4.49 4.49 3g6aA1 SER 66 HB2 0.01 0.00 0.01 -0.04 3.95 3.94 3g6aA1 SER 66 HB3 0.00 -0.03 0.02 -0.04 3.93 3.88 3g6aA1 GLY 67 H -0.01 0.22 0.14 -0.55 8.43 8.23 3g6aA1 GLY 67 HA2 -0.00 0.05 0.44 -0.51 4.01 3.99 3g6aA1 GLY 67 HA3 0.00 0.08 0.40 -0.51 4.01 3.99 3g6aA1 ASN 68 H 0.01 0.30 0.43 -0.55 8.53 8.73 3g6aA1 ASN 68 HA 0.02 0.14 1.11 -0.75 4.76 5.28 3g6aA1 ASN 68 HB2 0.01 0.01 0.13 -0.04 2.88 2.99 3g6aA1 ASN 68 HB3 0.01 0.00 0.21 -0.04 2.79 2.97 3g6aA1 ASN 68 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3g6aA1 ASN 68 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 3g6aA1 THR 69 H 0.03 0.44 0.11 -0.55 8.28 8.31 3g6aA1 THR 69 HA 0.05 0.34 1.01 -0.75 4.39 5.04 3g6aA1 THR 69 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 3g6aA1 THR 69 HG23 0.06 -0.02 -0.16 -0.04 1.22 1.06 3g6aA1 ALA 70 H 0.13 0.69 0.38 -0.55 8.40 9.06 3g6aA1 ALA 70 HA 0.15 0.18 0.99 -0.75 4.34 4.91 3g6aA1 ALA 70 HB3 0.23 0.01 0.07 -0.04 1.41 1.67 3g6aA1 THR 71 H 0.20 0.57 0.30 -0.55 8.28 8.80 3g6aA1 THR 71 HA 0.08 0.35 1.05 -0.75 4.39 5.12 3g6aA1 THR 71 HB -0.03 -0.06 -0.04 -0.04 4.32 4.15 3g6aA1 THR 71 HG23 -0.10 0.01 -0.25 -0.04 1.22 0.84 3g6aA1 LEU 72 H -0.65 0.57 0.29 -0.55 8.37 8.03 3g6aA1 LEU 72 HA -0.73 0.24 0.94 -0.75 4.35 4.05 3g6aA1 LEU 72 HB2 -2.80 -0.01 0.02 -0.04 1.64 -1.19 3g6aA1 LEU 72 HB3 -0.88 -0.09 0.09 -0.04 1.64 0.71 3g6aA1 LEU 72 HG -1.27 -0.05 -0.13 -0.04 1.64 0.15 3g6aA1 LEU 72 HD13 -0.30 -0.01 -0.18 -0.04 0.93 0.40 3g6aA1 LEU 72 HD23 -0.22 0.04 -0.17 -0.04 0.89 0.50 3g6aA1 THR 73 H -0.25 0.96 0.36 -0.55 8.28 8.80 3g6aA1 THR 73 HA -0.21 0.33 1.08 -0.75 4.39 4.83 3g6aA1 THR 73 HB -0.12 0.00 0.04 -0.04 4.32 4.20 3g6aA1 THR 73 HG23 -0.11 0.00 -0.24 -0.04 1.22 0.83 3g6aA1 ILE 74 H -0.23 0.60 0.25 -0.55 8.25 8.32 3g6aA1 ILE 74 HA -0.41 0.33 0.84 -0.75 4.18 4.19 3g6aA1 ILE 74 HB -0.28 -0.15 0.07 -0.04 1.89 1.49 3g6aA1 ILE 74 HG12 -0.47 0.05 -0.22 -0.04 1.49 0.81 3g6aA1 ILE 74 HG13 -0.34 -0.02 -0.31 -0.04 1.21 0.50 3g6aA1 ILE 74 HG23 -0.60 0.02 -0.20 -0.04 0.93 0.11 3g6aA1 ILE 74 HD13 -0.34 -0.01 -0.13 -0.04 0.88 0.36 3g6aA1 SER 75 H -0.22 0.63 0.16 -0.55 8.46 8.48 3g6aA1 SER 75 HA -0.11 0.01 0.73 -0.75 4.49 4.36 3g6aA1 SER 75 HB2 -0.10 0.01 0.10 -0.04 3.95 3.92 3g6aA1 SER 75 HB3 -0.07 -0.04 0.01 -0.04 3.93 3.79 3g6aA1 GLY 76 H -0.08 0.11 -0.01 -0.55 8.43 7.90 3g6aA1 GLY 76 HA2 -0.05 0.33 0.24 -0.51 4.01 4.02 3g6aA1 GLY 76 HA3 -0.05 -0.04 0.32 -0.51 4.01 3.72 3g6aA1 THR 77 H -0.07 0.72 -0.12 -0.55 8.28 8.26 3g6aA1 THR 77 HA -0.13 0.07 0.08 -0.75 4.39 3.66 3g6aA1 THR 77 HB -0.09 0.02 -0.12 -0.04 4.32 4.09 3g6aA1 THR 77 HG23 -0.13 0.15 -0.10 -0.04 1.22 1.11 3g6aA1 GLN 78 H -0.04 0.13 0.16 -0.55 8.47 8.18 3g6aA1 GLN 78 HA 0.00 0.19 0.85 -0.75 4.36 4.65 3g6aA1 GLN 78 HB2 0.02 -0.10 0.19 -0.04 2.15 2.22 3g6aA1 GLN 78 HB3 -0.00 0.14 0.08 -0.04 2.02 2.19 3g6aA1 GLN 78 HG2 0.01 0.10 0.06 -0.04 2.40 2.53 3g6aA1 GLN 78 HG3 0.05 -0.21 -0.13 -0.04 2.39 2.06 3g6aA1 GLN 78 HE21 0.03 0.04 0.03 -0.04 6.97 7.03 3g6aA1 GLN 78 HE22 0.02 -0.05 0.06 -0.04 7.69 7.69 3g6aA1 ALA 79 H 0.03 0.17 0.16 -0.55 8.40 8.22 3g6aA1 ALA 79 HA 0.06 0.12 0.34 -0.75 4.34 4.10 3g6aA1 ALA 79 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 3g6aA1 GLU 80 H 0.06 0.01 -0.27 -0.55 8.60 7.85 3g6aA1 GLU 80 HA 0.08 0.16 0.30 -0.75 4.29 4.07 3g6aA1 GLU 80 HB2 0.07 0.06 0.12 -0.04 2.09 2.31 3g6aA1 GLU 80 HB3 0.06 -0.06 0.08 -0.04 1.99 2.03 3g6aA1 GLU 80 HG2 0.08 -0.10 -0.09 -0.04 2.34 2.19 3g6aA1 GLU 80 HG3 0.13 0.08 -0.24 -0.04 2.34 2.27 3g6aA1 ASP 81 H 0.10 0.41 -0.58 -0.55 8.40 7.78 3g6aA1 ASP 81 HA 0.30 0.14 0.61 -0.75 4.63 4.92 3g6aA1 ASP 81 HB2 0.07 0.10 -0.09 -0.04 2.71 2.74 3g6aA1 ASP 81 HB3 0.17 -0.02 0.02 -0.04 2.70 2.83 3g6aA1 GLU 82 H 0.12 0.34 -0.24 -0.55 8.60 8.28 3g6aA1 GLU 82 HA 0.16 0.06 0.46 -0.75 4.29 4.21 3g6aA1 GLU 82 HB2 0.10 0.11 0.27 -0.04 2.09 2.53 3g6aA1 GLU 82 HB3 0.12 -0.02 0.05 -0.04 1.99 2.10 3g6aA1 GLU 82 HG2 0.11 -0.15 0.12 -0.04 2.34 2.37 3g6aA1 GLU 82 HG3 0.10 0.08 0.21 -0.04 2.34 2.70 3g6aA1 ALA 83 H 0.19 0.39 0.43 -0.55 8.40 8.86 3g6aA1 ALA 83 HA 0.03 0.04 0.57 -0.75 4.34 4.22 3g6aA1 ALA 83 HB3 -0.23 0.04 -0.26 -0.04 1.41 0.92 3g6aA1 ASP 84 H -0.03 0.56 0.34 -0.55 8.40 8.72 3g6aA1 ASP 84 HA 0.02 0.33 1.07 -0.75 4.63 5.28 3g6aA1 ASP 84 HB2 0.07 0.06 0.17 -0.04 2.71 2.97 3g6aA1 ASP 84 HB3 -0.15 -0.03 -0.02 -0.04 2.70 2.46 3g6aA1 TYR 85 H 0.08 0.63 0.38 -0.55 8.29 8.83 3g6aA1 TYR 85 HA 0.22 0.35 1.09 -0.75 4.56 5.46 3g6aA1 TYR 85 HB2 0.12 -0.01 0.06 -0.04 3.06 3.19 3g6aA1 TYR 85 HB3 0.33 -0.03 -0.08 -0.04 2.98 3.15 3g6aA1 TYR 85 HD2 0.14 0.02 -0.20 -0.04 7.15 7.07 3g6aA1 TYR 85 HE2 0.15 0.07 -0.08 -0.04 6.85 6.95 3g6aA1 TYR 86 H 0.54 0.58 0.32 -0.55 8.29 9.18 3g6aA1 TYR 86 HA 0.22 0.08 0.87 -0.75 4.56 4.96 3g6aA1 TYR 86 HB2 0.24 -0.06 0.05 -0.04 3.06 3.25 3g6aA1 TYR 86 HB3 0.22 0.10 -0.04 -0.04 2.98 3.21 3g6aA1 TYR 86 HD2 0.07 0.16 -0.16 -0.04 7.15 7.18 3g6aA1 TYR 86 HE2 -0.01 0.09 -0.17 -0.04 6.85 6.72 3g6aA1 CYS 87 H 0.04 0.07 0.14 -0.55 8.50 8.20 3g6aA1 CYS 87 HA -0.74 0.32 1.08 -0.75 4.58 4.49 3g6aA1 CYS 87 HB2 -0.94 0.06 0.03 -0.04 2.97 2.07 3g6aA1 CYS 87 HB3 -2.18 0.04 -0.04 -0.04 2.97 0.74 3g6aA1 GLY 88 H -0.26 0.63 0.37 -0.55 8.43 8.63 3g6aA1 GLY 88 HA2 -0.13 0.27 0.84 -0.51 4.01 4.48 3g6aA1 GLY 88 HA3 -0.08 -0.01 0.33 -0.51 4.01 3.75 3g6aA1 THR 89 H -0.17 0.62 0.36 -0.55 8.28 8.54 3g6aA1 THR 89 HA 0.07 0.14 0.66 -0.75 4.39 4.50 3g6aA1 THR 89 HB 0.05 -0.02 -0.23 -0.04 4.32 4.08 3g6aA1 THR 89 HG23 0.11 0.03 -0.35 -0.04 1.22 0.97 3g6aA1 TRP 90 H 0.25 0.21 0.18 -0.55 7.97 8.07 3g6aA1 TRP 90 HA -0.05 0.37 0.62 -0.75 4.62 4.80 3g6aA1 TRP 90 HB2 -0.03 0.01 -0.04 -0.04 3.23 3.13 3g6aA1 TRP 90 HB3 0.00 -0.03 0.05 -0.04 3.23 3.22 3g6aA1 TRP 90 HD1 -0.03 -0.09 -0.15 -0.04 7.22 6.91 3g6aA1 TRP 90 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 3g6aA1 TRP 90 HE3 0.02 -0.02 -0.15 -0.04 7.59 7.41 3g6aA1 TRP 90 HZ2 -0.02 0.03 -0.09 -0.04 7.44 7.33 3g6aA1 TRP 90 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.05 3g6aA1 TRP 90 HH2 -0.01 0.01 -0.06 -0.04 7.19 7.08 3g6aA1 ASP 91 H -0.95 0.49 0.13 -0.55 8.40 7.51 3g6aA1 ASP 91 HA -0.97 0.18 0.63 -0.75 4.63 3.71 3g6aA1 ASP 91 HB2 -0.55 0.11 -0.23 -0.04 2.71 2.01 3g6aA1 ASP 91 HB3 -0.50 -0.23 -0.06 -0.04 2.70 1.87 3g6aA1 MET 92 H -0.72 0.22 0.14 -0.55 8.47 7.57 3g6aA1 MET 92 HA -0.39 0.10 0.29 -0.75 4.52 3.76 3g6aA1 MET 92 HB2 -0.12 0.06 -0.06 -0.04 2.15 1.98 3g6aA1 MET 92 HB3 0.01 0.03 0.10 -0.04 2.03 2.13 3g6aA1 MET 92 HG2 -0.34 -0.08 0.16 -0.04 2.63 2.33 3g6aA1 MET 92 HG3 -0.11 0.04 0.04 -0.04 2.56 2.49 3g6aA1 MET 92 HE3 0.24 0.01 0.01 -0.04 2.10 2.31 3g6aA1 VAL 93 H -0.35 -0.03 -0.28 -0.55 8.24 7.03 3g6aA1 VAL 93 HA -0.09 0.18 0.54 -0.75 4.13 4.00 3g6aA1 VAL 93 HB -0.15 -0.07 0.02 -0.04 2.12 1.89 3g6aA1 VAL 93 HG13 -0.14 0.01 -0.10 -0.04 0.97 0.70 3g6aA1 VAL 93 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 3g6aA1 THR 94 H -0.25 -0.06 -0.17 -0.55 8.28 7.25 3g6aA1 THR 94 HA -0.05 0.28 0.96 -0.75 4.39 4.83 3g6aA1 THR 94 HB -0.01 0.07 0.02 -0.04 4.32 4.37 3g6aA1 THR 94 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.06 3g6aA1 ASN 95 H -0.21 0.24 -0.19 -0.55 8.53 7.82 3g6aA1 ASN 95 HA 0.17 0.02 0.34 -0.75 4.76 4.53 3g6aA1 ASN 95 HB2 0.07 0.19 -0.22 -0.04 2.88 2.88 3g6aA1 ASN 95 HB3 0.18 -0.14 0.20 -0.04 2.79 2.99 3g6aA1 ASN 95 HD21 0.07 0.02 -0.08 -0.04 7.03 7.00 3g6aA1 ASN 95 HD22 0.05 0.03 -0.19 -0.04 7.74 7.60 3g6aA1 ASN 96 H 0.14 0.06 0.19 -0.55 8.53 8.37 3g6aA1 ASN 96 HA 0.04 0.19 0.67 -0.75 4.76 4.91 3g6aA1 ASN 96 HB2 0.04 -0.03 0.15 -0.04 2.88 3.00 3g6aA1 ASN 96 HB3 -0.28 0.03 -0.07 -0.04 2.79 2.43 3g6aA1 ASN 96 HD21 0.07 -0.05 -0.08 -0.04 7.03 6.92 3g6aA1 ASN 96 HD22 0.04 0.18 -0.08 -0.04 7.74 7.84 3g6aA1 VAL 97 H -0.18 0.61 0.39 -0.55 8.24 8.51 3g6aA1 VAL 97 HA -0.03 0.14 0.84 -0.75 4.13 4.33 3g6aA1 VAL 97 HB 0.06 -0.08 -0.06 -0.04 2.12 1.99 3g6aA1 VAL 97 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.69 3g6aA1 VAL 97 HG23 0.06 0.03 -0.30 -0.04 0.95 0.71 3g6aA1 PHE 98 H 0.17 0.22 0.17 -0.55 8.34 8.34 3g6aA1 PHE 98 HA 0.03 0.25 1.18 -0.75 4.62 5.32 3g6aA1 PHE 98 HB2 -0.00 -0.02 0.03 -0.04 3.15 3.12 3g6aA1 PHE 98 HB3 0.07 0.12 0.09 -0.04 3.06 3.30 3g6aA1 PHE 98 HD2 -0.02 0.04 -0.15 -0.04 7.28 7.11 3g6aA1 PHE 98 HE2 -0.30 -0.01 -0.15 -0.04 7.38 6.88 3g6aA1 PHE 98 HZ -0.18 -0.03 -0.11 -0.04 7.32 6.96 3g6aA1 GLY 99 H 0.15 0.46 0.19 -0.55 8.43 8.69 3g6aA1 GLY 99 HA2 0.06 0.28 0.77 -0.51 4.01 4.60 3g6aA1 GLY 99 HA3 0.07 -0.08 0.23 -0.51 4.01 3.71 3g6aA1 GLY 100 H 0.07 0.15 0.23 -0.55 8.43 8.34 3g6aA1 GLY 100 HA2 0.13 0.04 0.33 -0.51 4.01 3.99 3g6aA1 GLY 100 HA3 0.07 0.02 0.41 -0.51 4.01 4.00 3g6aA1 GLY 101 H 0.04 -0.12 -0.42 -0.55 8.43 7.38 3g6aA1 GLY 101 HA2 -0.67 0.08 0.35 -0.51 4.01 3.27 3g6aA1 GLY 101 HA3 -0.46 0.17 0.83 -0.51 4.01 4.05 3g6aA1 THR 102 H -0.21 0.27 0.26 -0.55 8.28 8.05 3g6aA1 THR 102 HA -0.01 0.32 0.71 -0.75 4.39 4.65 3g6aA1 THR 102 HB 0.13 -0.10 0.10 -0.04 4.32 4.40 3g6aA1 THR 102 HG23 0.04 -0.03 -0.35 -0.04 1.22 0.84 3g6aA1 LYS 103 H -0.01 0.69 0.30 -0.55 8.42 8.85 3g6aA1 LYS 103 HA 0.04 0.16 1.06 -0.75 4.32 4.83 3g6aA1 LYS 103 HB2 -0.01 0.02 0.14 -0.04 1.87 1.97 3g6aA1 LYS 103 HB3 -0.02 -0.05 0.25 -0.04 1.79 1.93 3g6aA1 LYS 103 HG2 0.00 -0.03 -0.29 -0.04 1.46 1.10 3g6aA1 LYS 103 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 3g6aA1 LYS 103 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.63 3g6aA1 LYS 103 HD3 -0.06 -0.06 -0.03 -0.04 1.68 1.49 3g6aA1 LYS 103 HE2 -0.23 -0.02 -0.05 -0.04 2.99 2.66 3g6aA1 LYS 103 HE3 -0.12 -0.11 -0.07 -0.04 2.99 2.65 3g6aA1 LEU 104 H 0.15 0.99 0.47 -0.55 8.37 9.44 3g6aA1 LEU 104 HA 0.05 0.26 1.04 -0.75 4.35 4.95 3g6aA1 LEU 104 HB2 0.14 -0.04 -0.01 -0.04 1.64 1.69 3g6aA1 LEU 104 HB3 0.29 0.00 0.22 -0.04 1.64 2.12 3g6aA1 LEU 104 HG 0.05 -0.02 -0.42 -0.04 1.64 1.20 3g6aA1 LEU 104 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.71 3g6aA1 LEU 104 HD23 -0.01 0.03 -0.21 -0.04 0.89 0.66 3g6aA1 THR 105 H 0.01 0.57 0.32 -0.55 8.28 8.63 3g6aA1 THR 105 HA 0.07 0.14 0.85 -0.75 4.39 4.70 3g6aA1 THR 105 HB -0.05 -0.09 0.05 -0.04 4.32 4.18 3g6aA1 THR 105 HG23 -0.07 0.04 -0.10 -0.04 1.22 1.05 3g6aA1 VAL 106 H 0.10 0.23 0.09 -0.55 8.24 8.11 3g6aA1 VAL 106 HA 0.04 0.24 0.80 -0.75 4.13 4.46 3g6aA1 VAL 106 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 3g6aA1 VAL 106 HG13 0.03 -0.03 -0.36 -0.04 0.97 0.58 3g6aA1 VAL 106 HG23 0.06 0.06 -0.27 -0.04 0.95 0.75 3g6aA1 LEU 107 H 0.05 0.81 0.29 -0.55 8.37 8.98 3g6aA1 LEU 107 HA 0.07 -0.11 0.38 -0.75 4.35 3.94 3g6aA1 LEU 107 HB2 0.12 -0.14 0.12 -0.04 1.64 1.70 3g6aA1 LEU 107 HB3 0.07 -0.01 0.19 -0.04 1.64 1.85 3g6aA1 LEU 107 HG 0.18 0.41 0.49 -0.04 1.64 2.68 3g6aA1 LEU 107 HD13 0.07 -0.01 0.04 -0.04 0.93 0.98 3g6aA1 LEU 107 HD23 0.05 -0.03 0.05 -0.04 0.89 0.91 3g6aA1 GLY 108 H 0.05 0.08 -0.09 -0.55 8.43 7.93 3g6aA1 GLY 108 HA2 0.01 0.23 0.67 -0.51 4.01 4.41 3g6aA1 GLY 108 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 3g6aA1 GLN 109 H 0.17 0.05 -0.43 -0.55 8.47 7.70 3g6aA1 GLN 109 HA 0.08 0.17 0.40 -0.75 4.36 4.26 3g6aA1 GLN 109 HB2 0.05 0.05 -0.02 -0.04 2.15 2.19 3g6aA1 GLN 109 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 3g6aA1 GLN 109 HG2 0.09 -0.16 0.06 -0.04 2.40 2.35 3g6aA1 GLN 109 HG3 0.06 0.11 0.01 -0.04 2.39 2.54 3g6aA1 GLN 109 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3g6aA1 GLN 109 HE22 0.03 0.04 -0.02 -0.04 7.69 7.69 3g6aA1 PRO 110 HA 0.07 0.19 0.70 -0.51 4.44 4.88 3g6aA1 PRO 110 HB2 -0.05 0.06 0.13 -0.04 2.28 2.38 3g6aA1 PRO 110 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.02 3g6aA1 PRO 110 HG2 -0.26 0.08 -0.01 -0.04 2.03 1.81 3g6aA1 PRO 110 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.96 3g6aA1 PRO 110 HD2 0.42 0.19 -0.25 -0.04 3.68 3.99 3g6aA1 PRO 110 HD3 0.14 -0.10 0.02 -0.04 3.65 3.67 3g6aA1 LYS 111 H 0.16 0.26 -0.81 -0.55 8.42 7.48 3g6aA1 LYS 111 HA 0.31 0.18 0.29 -0.75 4.32 4.34 3g6aA1 LYS 111 HB2 0.12 0.07 0.06 -0.04 1.87 2.08 3g6aA1 LYS 111 HB3 0.11 -0.07 0.07 -0.04 1.79 1.86 3g6aA1 LYS 111 HG2 0.18 -0.06 -0.43 -0.04 1.46 1.11 3g6aA1 LYS 111 HG3 0.21 0.10 -0.02 -0.04 1.46 1.71 3g6aA1 LYS 111 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 3g6aA1 LYS 111 HD3 0.07 -0.07 -0.03 -0.04 1.68 1.61 3g6aA1 LYS 111 HE2 0.11 -0.08 -0.12 -0.04 2.99 2.85 3g6aA1 LYS 111 HE3 0.09 0.15 -0.05 -0.04 2.99 3.14 3g6aA1 ALA 112 H 0.28 0.53 0.33 -0.55 8.40 8.99 3g6aA1 ALA 112 HA 0.09 0.04 0.81 -0.75 4.34 4.53 3g6aA1 ALA 112 HB3 0.09 0.01 0.06 -0.04 1.41 1.53 3g6aA1 ALA 113 H 0.06 0.06 0.09 -0.55 8.40 8.06 3g6aA1 ALA 113 HA -0.01 0.10 0.58 -0.75 4.34 4.26 3g6aA1 ALA 113 HB3 0.03 -0.01 0.05 -0.04 1.41 1.45 3g6aA1 PRO 114 HA 0.19 0.35 0.51 -0.51 4.44 4.98 3g6aA1 PRO 114 HB2 0.07 -0.06 -0.20 -0.04 2.28 2.05 3g6aA1 PRO 114 HB3 0.16 0.03 -0.08 -0.04 2.02 2.09 3g6aA1 PRO 114 HG2 -0.05 -0.05 0.04 -0.04 2.03 1.93 3g6aA1 PRO 114 HG3 -0.18 0.03 -0.07 -0.04 2.03 1.76 3g6aA1 PRO 114 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 3g6aA1 PRO 114 HD3 -0.29 0.20 0.14 -0.04 3.65 3.67 3g6aA1 SER 115 H 0.07 0.60 0.21 -0.55 8.46 8.79 3g6aA1 SER 115 HA 0.01 0.12 0.82 -0.75 4.49 4.69 3g6aA1 SER 115 HB2 0.02 -0.10 0.00 -0.04 3.95 3.84 3g6aA1 SER 115 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 3g6aA1 VAL 116 H -0.01 0.21 0.08 -0.55 8.24 7.97 3g6aA1 VAL 116 HA 0.00 0.24 0.91 -0.75 4.13 4.53 3g6aA1 VAL 116 HB -0.05 -0.01 -0.06 -0.04 2.12 1.97 3g6aA1 VAL 116 HG13 -0.09 -0.01 -0.26 -0.04 0.97 0.57 3g6aA1 VAL 116 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.65 3g6aA1 THR 117 H 0.00 0.86 0.34 -0.55 8.28 8.94 3g6aA1 THR 117 HA -0.08 0.14 0.81 -0.75 4.39 4.50 3g6aA1 THR 117 HB 0.06 -0.05 0.10 -0.04 4.32 4.38 3g6aA1 THR 117 HG23 -0.22 -0.00 -0.06 -0.04 1.22 0.90 3g6aA1 LEU 118 H -0.16 0.25 0.08 -0.55 8.37 8.00 3g6aA1 LEU 118 HA 0.06 0.30 1.04 -0.75 4.35 4.98 3g6aA1 LEU 118 HB2 -0.04 -0.05 -0.22 -0.04 1.64 1.29 3g6aA1 LEU 118 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.58 3g6aA1 LEU 118 HG -0.03 -0.06 -0.14 -0.04 1.64 1.37 3g6aA1 LEU 118 HD13 0.07 0.02 -0.37 -0.04 0.93 0.61 3g6aA1 LEU 118 HD23 0.23 0.01 -0.34 -0.04 0.89 0.75 3g6aA1 PHE 119 H 0.28 0.64 0.34 -0.55 8.34 9.05 3g6aA1 PHE 119 HA 0.04 0.15 0.84 -0.75 4.62 4.90 3g6aA1 PHE 119 HB2 0.03 -0.05 0.19 -0.04 3.15 3.28 3g6aA1 PHE 119 HB3 0.01 0.13 0.05 -0.04 3.06 3.21 3g6aA1 PHE 119 HD2 0.02 0.05 -0.02 -0.04 7.28 7.28 3g6aA1 PHE 119 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 3g6aA1 PHE 119 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 3g6aA1 PRO 120 HA 0.05 0.11 0.70 -0.51 4.44 4.79 3g6aA1 PRO 120 HB2 0.08 0.09 0.04 -0.04 2.28 2.44 3g6aA1 PRO 120 HB3 0.25 -0.02 0.01 -0.04 2.02 2.21 3g6aA1 PRO 120 HG2 0.10 0.05 -0.07 -0.04 2.03 2.06 3g6aA1 PRO 120 HG3 0.16 0.03 0.04 -0.04 2.03 2.22 3g6aA1 PRO 120 HD2 0.17 0.03 0.20 -0.04 3.68 4.03 3g6aA1 PRO 120 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 3g6aA1 PRO 121 HA -0.22 0.03 0.57 -0.51 4.44 4.31 3g6aA1 PRO 121 HB2 -0.60 0.07 -0.02 -0.04 2.28 1.69 3g6aA1 PRO 121 HB3 -0.52 -0.12 0.15 -0.04 2.02 1.50 3g6aA1 PRO 121 HG2 -2.06 0.01 0.05 -0.04 2.03 -0.01 3g6aA1 PRO 121 HG3 -2.03 0.02 0.00 -0.04 2.03 -0.02 3g6aA1 PRO 121 HD2 -0.55 0.07 0.14 -0.04 3.68 3.30 3g6aA1 PRO 121 HD3 -0.58 0.15 0.02 -0.04 3.65 3.20 3g6aA1 SER 122 H -0.13 0.08 0.23 -0.55 8.46 8.10 3g6aA1 SER 122 HA -0.05 0.18 0.60 -0.75 4.49 4.48 3g6aA1 SER 122 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.97 3g6aA1 SER 122 HB3 -0.05 0.18 0.17 -0.04 3.93 4.18 3g6aA1 SER 123 H -0.02 0.23 0.19 -0.55 8.46 8.30 3g6aA1 SER 123 HA -0.03 0.14 0.52 -0.75 4.49 4.36 3g6aA1 SER 123 HB2 0.02 0.05 0.15 -0.04 3.95 4.12 3g6aA1 SER 123 HB3 0.02 0.06 0.15 -0.04 3.93 4.11 3g6aA1 GLU 124 H -0.04 -0.02 -0.34 -0.55 8.60 7.65 3g6aA1 GLU 124 HA -0.02 0.23 0.77 -0.75 4.29 4.51 3g6aA1 GLU 124 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 3g6aA1 GLU 124 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.88 3g6aA1 GLU 124 HG2 -0.02 0.04 -0.03 -0.04 2.34 2.29 3g6aA1 GLU 124 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 3g6aA1 GLU 125 H -0.07 0.01 -0.14 -0.55 8.60 7.85 3g6aA1 GLU 125 HA -0.06 0.12 0.35 -0.75 4.29 3.94 3g6aA1 GLU 125 HB2 -0.10 -0.10 0.10 -0.04 2.09 1.95 3g6aA1 GLU 125 HB3 -0.14 0.12 -0.01 -0.04 1.99 1.92 3g6aA1 GLU 125 HG2 -0.09 -0.00 -0.22 -0.04 2.34 1.99 3g6aA1 GLU 125 HG3 -0.08 0.03 -0.06 -0.04 2.34 2.19 3g6aA1 LEU 126 H -0.09 0.32 -0.19 -0.55 8.37 7.86 3g6aA1 LEU 126 HA -0.06 0.19 0.55 -0.75 4.35 4.28 3g6aA1 LEU 126 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 3g6aA1 LEU 126 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 3g6aA1 LEU 126 HG -0.26 0.08 0.00 -0.04 1.64 1.43 3g6aA1 LEU 126 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.67 3g6aA1 LEU 126 HD23 -0.24 0.06 0.02 -0.04 0.89 0.68 3g6aA1 GLN 127 H -0.02 0.25 -0.37 -0.55 8.47 7.78 3g6aA1 GLN 127 HA 0.00 0.04 0.42 -0.75 4.36 4.07 3g6aA1 GLN 127 HB2 0.00 0.05 0.18 -0.04 2.15 2.34 3g6aA1 GLN 127 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 3g6aA1 GLN 127 HG2 -0.00 0.01 0.19 -0.04 2.40 2.56 3g6aA1 GLN 127 HG3 0.00 -0.03 0.15 -0.04 2.39 2.48 3g6aA1 GLN 127 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 3g6aA1 GLN 127 HE22 0.00 -0.00 0.05 -0.04 7.69 7.70 3g6aA1 ALA 128 H -0.02 0.15 -1.28 -0.55 8.40 6.69 3g6aA1 ALA 128 HA -0.01 0.11 0.69 -0.75 4.34 4.37 3g6aA1 ALA 128 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 3g6aA1 ASN 129 H -0.01 0.61 0.12 -0.55 8.53 8.70 3g6aA1 ASN 129 HA -0.00 -0.01 0.42 -0.75 4.76 4.42 3g6aA1 ASN 129 HB2 -0.01 0.15 -0.22 -0.04 2.88 2.76 3g6aA1 ASN 129 HB3 -0.01 -0.07 0.23 -0.04 2.79 2.90 3g6aA1 ASN 129 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.92 3g6aA1 ASN 129 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.59 3g6aA1 LYS 130 H -0.04 0.42 0.09 -0.55 8.42 8.33 3g6aA1 LYS 130 HA -0.05 0.14 0.55 -0.75 4.32 4.21 3g6aA1 LYS 130 HB2 -0.06 0.04 -0.07 -0.04 1.87 1.74 3g6aA1 LYS 130 HB3 -0.07 -0.10 0.02 -0.04 1.79 1.59 3g6aA1 LYS 130 HG2 -0.04 0.24 -0.31 -0.04 1.46 1.31 3g6aA1 LYS 130 HG3 -0.05 -0.09 -0.04 -0.04 1.46 1.25 3g6aA1 LYS 130 HD2 -0.05 -0.09 0.08 -0.04 1.69 1.60 3g6aA1 LYS 130 HD3 -0.04 0.06 0.30 -0.04 1.68 1.95 3g6aA1 LYS 130 HE2 -0.03 -0.04 0.10 -0.04 2.99 2.98 3g6aA1 LYS 130 HE3 -0.03 0.06 0.06 -0.04 2.99 3.03 3g6aA1 ALA 131 H -0.09 0.37 0.08 -0.55 8.40 8.22 3g6aA1 ALA 131 HA -0.22 0.05 0.51 -0.75 4.34 3.92 3g6aA1 ALA 131 HB3 -0.18 0.01 -0.26 -0.04 1.41 0.94 3g6aA1 THR 132 H -0.18 0.17 0.10 -0.55 8.28 7.82 3g6aA1 THR 132 HA -0.13 0.29 0.72 -0.75 4.39 4.52 3g6aA1 THR 132 HB -0.03 -0.05 -0.04 -0.04 4.32 4.16 3g6aA1 THR 132 HG23 0.06 0.03 -0.15 -0.04 1.22 1.12 3g6aA1 LEU 133 H -0.16 0.64 0.22 -0.55 8.37 8.53 3g6aA1 LEU 133 HA 0.03 0.26 0.85 -0.75 4.35 4.74 3g6aA1 LEU 133 HB2 -0.26 -0.03 0.13 -0.04 1.64 1.44 3g6aA1 LEU 133 HB3 0.38 0.02 -0.11 -0.04 1.64 1.89 3g6aA1 LEU 133 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 3g6aA1 LEU 133 HD13 -0.29 -0.01 -0.16 -0.04 0.93 0.43 3g6aA1 LEU 133 HD23 0.44 0.00 -0.16 -0.04 0.89 1.13 3g6aA1 VAL 134 H 0.19 0.59 0.17 -0.55 8.24 8.63 3g6aA1 VAL 134 HA -0.03 0.22 0.95 -0.75 4.13 4.52 3g6aA1 VAL 134 HB 0.17 -0.03 0.14 -0.04 2.12 2.36 3g6aA1 VAL 134 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 3g6aA1 VAL 134 HG23 0.18 0.01 -0.27 -0.04 0.95 0.83 3g6aA1 CYS 135 H 0.07 0.83 0.35 -0.55 8.50 9.20 3g6aA1 CYS 135 HA 0.05 0.24 1.02 -0.75 4.58 5.14 3g6aA1 CYS 135 HB2 -0.06 -0.03 -0.02 -0.04 2.97 2.82 3g6aA1 CYS 135 HB3 0.04 -0.07 0.23 -0.04 2.97 3.12 3g6aA1 LEU 136 H 0.07 0.83 0.36 -0.55 8.37 9.08 3g6aA1 LEU 136 HA 0.03 0.13 0.98 -0.75 4.35 4.73 3g6aA1 LEU 136 HB2 0.12 -0.01 0.16 -0.04 1.64 1.88 3g6aA1 LEU 136 HB3 0.08 0.01 -0.00 -0.04 1.64 1.69 3g6aA1 LEU 136 HG 0.09 -0.01 -0.04 -0.04 1.64 1.64 3g6aA1 LEU 136 HD13 0.00 -0.01 -0.18 -0.04 0.93 0.70 3g6aA1 LEU 136 HD23 0.24 0.01 -0.10 -0.04 0.89 1.00 3g6aA1 ILE 137 H 0.08 0.71 0.41 -0.55 8.25 8.91 3g6aA1 ILE 137 HA 0.09 0.24 0.91 -0.75 4.18 4.67 3g6aA1 ILE 137 HB 0.24 -0.09 0.02 -0.04 1.89 2.02 3g6aA1 ILE 137 HG12 -0.03 -0.00 -0.30 -0.04 1.49 1.12 3g6aA1 ILE 137 HG13 0.01 -0.05 -0.55 -0.04 1.21 0.59 3g6aA1 ILE 137 HG23 0.19 0.01 -0.22 -0.04 0.93 0.86 3g6aA1 ILE 137 HD13 -0.03 -0.02 -0.29 -0.04 0.88 0.51 3g6aA1 SER 138 H 0.13 0.63 0.32 -0.55 8.46 8.99 3g6aA1 SER 138 HA -0.09 0.18 1.22 -0.75 4.49 5.04 3g6aA1 SER 138 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.88 3g6aA1 SER 138 HB3 -0.00 -0.01 -0.12 -0.04 3.93 3.76 3g6aA1 ASP 139 H -0.19 0.12 0.16 -0.55 8.40 7.94 3g6aA1 ASP 139 HA -0.13 -0.08 0.32 -0.75 4.63 3.99 3g6aA1 ASP 139 HB2 -0.01 0.09 -0.12 -0.04 2.71 2.63 3g6aA1 ASP 139 HB3 -0.02 0.04 0.16 -0.04 2.70 2.83 3g6aA1 PHE 140 H -0.76 0.34 -0.07 -0.55 8.34 7.31 3g6aA1 PHE 140 HA -0.10 0.40 0.79 -0.75 4.62 4.96 3g6aA1 PHE 140 HB2 -0.63 0.16 -0.11 -0.04 3.15 2.53 3g6aA1 PHE 140 HB3 -0.29 -0.05 -0.20 -0.04 3.06 2.48 3g6aA1 PHE 140 HD2 -0.00 0.05 -0.37 -0.04 7.28 6.92 3g6aA1 PHE 140 HE2 0.02 -0.01 -0.28 -0.04 7.38 7.07 3g6aA1 PHE 140 HZ 0.07 -0.03 -0.43 -0.04 7.32 6.88 3g6aA1 TYR 141 H 0.14 0.63 0.24 -0.55 8.29 8.76 3g6aA1 TYR 141 HA 0.34 -0.06 0.39 -0.75 4.56 4.47 3g6aA1 TYR 141 HB2 0.13 -0.00 -0.14 -0.04 3.06 3.01 3g6aA1 TYR 141 HB3 0.12 0.06 -0.01 -0.04 2.98 3.11 3g6aA1 TYR 141 HD2 0.21 0.04 -0.28 -0.04 7.15 7.07 3g6aA1 TYR 141 HE2 0.13 -0.09 -0.12 -0.04 6.85 6.74 3g6aA1 PRO 142 HA -0.65 0.12 0.31 -0.51 4.44 3.71 3g6aA1 PRO 142 HB2 -0.20 -0.02 -0.05 -0.04 2.28 1.96 3g6aA1 PRO 142 HB3 -0.35 0.01 0.07 -0.04 2.02 1.71 3g6aA1 PRO 142 HG2 -0.22 -0.02 0.06 -0.04 2.03 1.81 3g6aA1 PRO 142 HG3 -0.66 0.12 0.05 -0.04 2.03 1.50 3g6aA1 PRO 142 HD2 -0.10 0.11 0.37 -0.04 3.68 4.02 3g6aA1 PRO 142 HD3 -0.08 0.12 -0.17 -0.04 3.65 3.47 3g6aA1 GLY 143 H -0.42 0.12 0.04 -0.55 8.43 7.63 3g6aA1 GLY 143 HA2 -0.07 0.08 0.10 -0.51 4.01 3.61 3g6aA1 GLY 143 HA3 -0.87 0.04 0.20 -0.51 4.01 2.87 3g6aA1 ALA 144 H -0.14 -0.02 -0.23 -0.55 8.40 7.47 3g6aA1 ALA 144 HA -0.08 0.00 0.38 -0.75 4.34 3.89 3g6aA1 ALA 144 HB3 -0.12 -0.01 -0.00 -0.04 1.41 1.24 3g6aA1 VAL 145 H -0.09 0.17 0.29 -0.55 8.24 8.07 3g6aA1 VAL 145 HA -0.17 0.28 0.76 -0.75 4.13 4.25 3g6aA1 VAL 145 HB -0.38 0.13 -0.06 -0.04 2.12 1.78 3g6aA1 VAL 145 HG13 -0.19 -0.05 -0.26 -0.04 0.97 0.43 3g6aA1 VAL 145 HG23 -0.93 0.02 -0.13 -0.04 0.95 -0.14 3g6aA1 THR 146 H -0.13 0.38 0.28 -0.55 8.28 8.27 3g6aA1 THR 146 HA -0.04 0.13 0.80 -0.75 4.39 4.53 3g6aA1 THR 146 HB -0.06 0.02 0.04 -0.04 4.32 4.28 3g6aA1 THR 146 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.95 3g6aA1 VAL 147 H -0.01 0.25 0.15 -0.55 8.24 8.07 3g6aA1 VAL 147 HA -0.13 0.41 1.15 -0.75 4.13 4.81 3g6aA1 VAL 147 HB 0.03 -0.02 0.00 -0.04 2.12 2.10 3g6aA1 VAL 147 HG13 -0.33 -0.00 -0.18 -0.04 0.97 0.42 3g6aA1 VAL 147 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 3g6aA1 ALA 148 H -0.14 0.69 0.37 -0.55 8.40 8.78 3g6aA1 ALA 148 HA 0.07 0.15 0.92 -0.75 4.34 4.72 3g6aA1 ALA 148 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 3g6aA1 TRP 149 H 0.27 0.23 0.20 -0.55 7.97 8.12 3g6aA1 TRP 149 HA 0.06 0.32 1.00 -0.75 4.62 5.24 3g6aA1 TRP 149 HB2 0.06 0.16 0.13 -0.04 3.23 3.54 3g6aA1 TRP 149 HB3 0.10 -0.02 -0.11 -0.04 3.23 3.16 3g6aA1 TRP 149 HD1 0.04 0.04 -0.20 -0.04 7.22 7.06 3g6aA1 TRP 149 HE1 0.02 -0.03 -0.23 -0.04 10.20 9.92 3g6aA1 TRP 149 HE3 0.12 0.03 -0.22 -0.04 7.59 7.48 3g6aA1 TRP 149 HZ2 -0.03 0.11 -0.51 -0.04 7.44 6.97 3g6aA1 TRP 149 HZ3 0.07 -0.02 -0.25 -0.04 7.13 6.89 3g6aA1 TRP 149 HH2 0.01 -0.05 -0.38 -0.04 7.19 6.72 3g6aA1 LYS 150 H 0.26 0.56 0.24 -0.55 8.42 8.93 3g6aA1 LYS 150 HA 0.16 0.27 0.75 -0.75 4.32 4.74 3g6aA1 LYS 150 HB2 0.06 -0.03 -0.15 -0.04 1.87 1.72 3g6aA1 LYS 150 HB3 0.05 -0.12 -0.46 -0.04 1.79 1.21 3g6aA1 LYS 150 HG2 0.03 0.25 -0.40 -0.04 1.46 1.29 3g6aA1 LYS 150 HG3 0.07 0.03 -0.54 -0.04 1.46 0.97 3g6aA1 LYS 150 HD2 0.03 -0.01 -0.25 -0.04 1.69 1.42 3g6aA1 LYS 150 HD3 0.06 -0.13 -0.83 -0.04 1.68 0.74 3g6aA1 LYS 150 HE2 -0.02 -0.02 -0.28 -0.04 2.99 2.63 3g6aA1 LYS 150 HE3 0.01 -0.02 -0.27 -0.04 2.99 2.66 3g6aA1 ALA 151 H 0.12 0.56 0.08 -0.55 8.40 8.62 3g6aA1 ALA 151 HA -0.19 0.18 0.89 -0.75 4.34 4.47 3g6aA1 ALA 151 HB3 0.08 0.01 0.05 -0.04 1.41 1.51 3g6aA1 ASP 152 H -0.26 0.47 0.17 -0.55 8.40 8.24 3g6aA1 ASP 152 HA -0.10 0.01 0.29 -0.75 4.63 4.07 3g6aA1 ASP 152 HB2 -0.19 0.04 0.09 -0.04 2.71 2.61 3g6aA1 ASP 152 HB3 -0.11 0.02 0.14 -0.04 2.70 2.72 3g6aA1 SER 153 H -0.03 0.09 -0.29 -0.55 8.46 7.68 3g6aA1 SER 153 HA -0.01 -0.02 0.21 -0.75 4.49 3.91 3g6aA1 SER 153 HB2 -0.03 0.16 -0.03 -0.04 3.95 4.01 3g6aA1 SER 153 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 3g6aA1 SER 154 H -0.04 0.74 -0.51 -0.55 8.46 8.11 3g6aA1 SER 154 HA 0.00 0.07 0.62 -0.75 4.49 4.43 3g6aA1 SER 154 HB2 -0.04 0.01 0.17 -0.04 3.95 4.05 3g6aA1 SER 154 HB3 -0.03 0.00 0.12 -0.04 3.93 3.98 3g6aA1 PRO 155 HA 0.09 0.24 0.48 -0.51 4.44 4.74 3g6aA1 PRO 155 HB2 0.05 -0.04 0.01 -0.04 2.28 2.25 3g6aA1 PRO 155 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 3g6aA1 PRO 155 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 3g6aA1 PRO 155 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 3g6aA1 PRO 155 HD2 0.02 0.06 0.21 -0.04 3.68 3.92 3g6aA1 PRO 155 HD3 0.01 0.20 0.33 -0.04 3.65 4.15 3g6aA1 VAL 156 H 0.15 0.40 0.21 -0.55 8.24 8.45 3g6aA1 VAL 156 HA 0.08 0.09 0.84 -0.75 4.13 4.38 3g6aA1 VAL 156 HB 0.17 -0.03 -0.02 -0.04 2.12 2.20 3g6aA1 VAL 156 HG13 0.07 0.01 -0.06 -0.04 0.97 0.95 3g6aA1 VAL 156 HG23 0.18 0.03 -0.22 -0.04 0.95 0.90 3g6aA1 LYS 157 H 0.06 0.08 0.14 -0.55 8.42 8.15 3g6aA1 LYS 157 HA 0.09 0.23 0.96 -0.75 4.32 4.85 3g6aA1 LYS 157 HB2 0.04 -0.03 0.10 -0.04 1.87 1.94 3g6aA1 LYS 157 HB3 0.05 0.04 0.09 -0.04 1.79 1.93 3g6aA1 LYS 157 HG2 0.07 0.06 -0.03 -0.04 1.46 1.52 3g6aA1 LYS 157 HG3 0.06 -0.06 -0.07 -0.04 1.46 1.35 3g6aA1 LYS 157 HD2 0.04 -0.01 0.02 -0.04 1.69 1.69 3g6aA1 LYS 157 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 3g6aA1 LYS 157 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.96 3g6aA1 LYS 157 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 3g6aA1 ALA 158 H 0.03 0.02 0.15 -0.55 8.40 8.04 3g6aA1 ALA 158 HA 0.00 0.08 0.64 -0.75 4.34 4.31 3g6aA1 ALA 158 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3g6aA1 GLY 159 H -0.03 0.17 0.21 -0.55 8.43 8.23 3g6aA1 GLY 159 HA2 -0.07 -0.02 0.39 -0.51 4.01 3.80 3g6aA1 GLY 159 HA3 -0.10 0.26 0.83 -0.51 4.01 4.49 3g6aA1 VAL 160 H -0.06 0.32 -0.08 -0.55 8.24 7.87 3g6aA1 VAL 160 HA -0.25 0.39 0.92 -0.75 4.13 4.43 3g6aA1 VAL 160 HB 0.04 0.14 0.20 -0.04 2.12 2.46 3g6aA1 VAL 160 HG13 0.22 -0.03 -0.18 -0.04 0.97 0.94 3g6aA1 VAL 160 HG23 -0.19 -0.02 -0.14 -0.04 0.95 0.55 3g6aA1 GLU 161 H 0.04 0.74 0.47 -0.55 8.60 9.31 3g6aA1 GLU 161 HA 0.08 0.13 0.57 -0.75 4.29 4.32 3g6aA1 GLU 161 HB2 0.11 -0.06 0.08 -0.04 2.09 2.18 3g6aA1 GLU 161 HB3 0.07 0.00 0.08 -0.04 1.99 2.10 3g6aA1 GLU 161 HG2 -0.01 -0.02 -0.47 -0.04 2.34 1.80 3g6aA1 GLU 161 HG3 -0.02 -0.04 -0.06 -0.04 2.34 2.18 3g6aA1 THR 162 H 0.12 0.29 0.16 -0.55 8.28 8.30 3g6aA1 THR 162 HA 0.19 0.20 1.18 -0.75 4.39 5.21 3g6aA1 THR 162 HB 0.12 -0.02 0.07 -0.04 4.32 4.45 3g6aA1 THR 162 HG23 0.10 0.04 -0.14 -0.04 1.22 1.18 3g6aA1 THR 163 H 0.15 0.55 0.35 -0.55 8.28 8.79 3g6aA1 THR 163 HA 0.11 0.09 0.74 -0.75 4.39 4.58 3g6aA1 THR 163 HB 0.11 0.04 0.13 -0.04 4.32 4.55 3g6aA1 THR 163 HG23 0.19 0.02 0.00 -0.04 1.22 1.39 3g6aA1 THR 164 H 0.08 0.08 0.19 -0.55 8.28 8.09 3g6aA1 THR 164 HA 0.08 0.13 0.55 -0.75 4.39 4.40 3g6aA1 THR 164 HB 0.07 -0.04 0.07 -0.04 4.32 4.39 3g6aA1 THR 164 HG23 0.06 0.02 -0.02 -0.04 1.22 1.25 3g6aA1 PRO 165 HA 0.25 0.13 0.38 -0.51 4.44 4.69 3g6aA1 PRO 165 HB2 0.09 -0.08 0.11 -0.04 2.28 2.37 3g6aA1 PRO 165 HB3 0.37 0.04 0.01 -0.04 2.02 2.41 3g6aA1 PRO 165 HG2 0.05 0.02 0.01 -0.04 2.03 2.07 3g6aA1 PRO 165 HG3 0.17 0.04 0.05 -0.04 2.03 2.24 3g6aA1 PRO 165 HD2 0.07 0.04 0.16 -0.04 3.68 3.91 3g6aA1 PRO 165 HD3 0.08 0.17 0.26 -0.04 3.65 4.13 3g6aA1 SER 166 H 0.15 0.18 0.36 -0.55 8.46 8.60 3g6aA1 SER 166 HA 0.13 0.06 0.69 -0.75 4.49 4.62 3g6aA1 SER 166 HB2 0.05 -0.01 0.09 -0.04 3.95 4.03 3g6aA1 SER 166 HB3 0.08 0.01 0.15 -0.04 3.93 4.13 3g6aA1 LYS 167 H 0.03 0.12 0.17 -0.55 8.42 8.19 3g6aA1 LYS 167 HA -0.37 0.21 1.02 -0.75 4.32 4.43 3g6aA1 LYS 167 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.80 3g6aA1 LYS 167 HB3 -0.09 -0.06 0.11 -0.04 1.79 1.71 3g6aA1 LYS 167 HG2 -0.25 0.13 -0.04 -0.04 1.46 1.26 3g6aA1 LYS 167 HG3 -0.79 0.13 -0.03 -0.04 1.46 0.73 3g6aA1 LYS 167 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 3g6aA1 LYS 167 HD3 -0.08 -0.05 0.01 -0.04 1.68 1.52 3g6aA1 LYS 167 HE2 -0.16 -0.07 0.07 -0.04 2.99 2.78 3g6aA1 LYS 167 HE3 -0.27 0.13 0.00 -0.04 2.99 2.80 3g6aA1 GLN 168 H -0.27 0.54 0.23 -0.55 8.47 8.43 3g6aA1 GLN 168 HA -0.08 0.09 0.57 -0.75 4.36 4.18 3g6aA1 GLN 168 HB2 -0.16 0.00 -0.11 -0.04 2.15 1.84 3g6aA1 GLN 168 HB3 -0.09 -0.12 0.06 -0.04 2.02 1.82 3g6aA1 GLN 168 HG2 -0.09 0.02 -0.12 -0.04 2.40 2.18 3g6aA1 GLN 168 HG3 -0.18 0.05 -0.28 -0.04 2.39 1.94 3g6aA1 GLN 168 HE21 -0.10 0.03 -0.02 -0.04 6.97 6.84 3g6aA1 GLN 168 HE22 -0.13 -0.05 -0.19 -0.04 7.69 7.28 3g6aA1 SER 169 H -0.06 0.13 0.14 -0.55 8.46 8.12 3g6aA1 SER 169 HA -0.06 0.14 0.48 -0.75 4.49 4.30 3g6aA1 SER 169 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 3g6aA1 SER 169 HB3 -0.04 0.04 0.08 -0.04 3.93 3.98 3g6aA1 ASN 170 H -0.08 0.01 -0.23 -0.55 8.53 7.68 3g6aA1 ASN 170 HA -0.07 0.20 0.56 -0.75 4.76 4.70 3g6aA1 ASN 170 HB2 -0.06 0.07 0.13 -0.04 2.88 2.98 3g6aA1 ASN 170 HB3 -0.05 -0.02 0.03 -0.04 2.79 2.71 3g6aA1 ASN 170 HD21 -0.06 0.00 -0.03 -0.04 7.03 6.90 3g6aA1 ASN 170 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 3g6aA1 ASN 171 H -0.13 0.36 -0.69 -0.55 8.53 7.52 3g6aA1 ASN 171 HA -0.19 0.12 0.27 -0.75 4.76 4.20 3g6aA1 ASN 171 HB2 -0.10 0.06 -0.35 -0.04 2.88 2.45 3g6aA1 ASN 171 HB3 -0.11 -0.02 0.14 -0.04 2.79 2.77 3g6aA1 ASN 171 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.95 3g6aA1 ASN 171 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.66 3g6aA1 LYS 172 H -0.15 -0.08 -0.63 -0.55 8.42 7.00 3g6aA1 LYS 172 HA 0.08 0.24 0.70 -0.75 4.32 4.58 3g6aA1 LYS 172 HB2 -0.11 -0.17 -0.06 -0.04 1.87 1.49 3g6aA1 LYS 172 HB3 -0.04 0.08 -0.16 -0.04 1.79 1.63 3g6aA1 LYS 172 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.28 3g6aA1 LYS 172 HG3 -0.07 0.01 -0.15 -0.04 1.46 1.21 3g6aA1 LYS 172 HD2 0.01 0.10 -0.34 -0.04 1.69 1.42 3g6aA1 LYS 172 HD3 0.02 0.06 -0.16 -0.04 1.68 1.57 3g6aA1 LYS 172 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 3g6aA1 LYS 172 HE3 -0.04 -0.13 -0.04 -0.04 2.99 2.74 3g6aA1 TYR 173 H -0.24 0.49 0.25 -0.55 8.29 8.24 3g6aA1 TYR 173 HA -0.22 0.17 1.06 -0.75 4.56 4.81 3g6aA1 TYR 173 HB2 -0.57 0.08 -0.06 -0.04 3.06 2.47 3g6aA1 TYR 173 HB3 -0.18 0.06 -0.02 -0.04 2.98 2.80 3g6aA1 TYR 173 HD2 0.09 0.21 -0.27 -0.04 7.15 7.15 3g6aA1 TYR 173 HE2 0.15 0.01 -0.05 -0.04 6.85 6.91 3g6aA1 ALA 174 H -0.08 0.69 0.29 -0.55 8.40 8.75 3g6aA1 ALA 174 HA -0.19 0.26 0.94 -0.75 4.34 4.59 3g6aA1 ALA 174 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 3g6aA1 ALA 175 H 0.23 0.75 0.43 -0.55 8.40 9.26 3g6aA1 ALA 175 HA 0.15 0.07 0.49 -0.75 4.34 4.30 3g6aA1 ALA 175 HB3 0.23 0.05 -0.02 -0.04 1.41 1.63 3g6aA1 SER 176 H 0.11 0.30 0.31 -0.55 8.46 8.63 3g6aA1 SER 176 HA -0.01 0.33 1.11 -0.75 4.49 5.16 3g6aA1 SER 176 HB2 0.07 -0.01 -0.13 -0.04 3.95 3.83 3g6aA1 SER 176 HB3 0.13 -0.07 0.04 -0.04 3.93 3.99 3g6aA1 SER 177 H -0.13 0.66 0.43 -0.55 8.46 8.88 3g6aA1 SER 177 HA 0.17 0.22 1.08 -0.75 4.49 5.21 3g6aA1 SER 177 HB2 0.15 -0.00 -0.17 -0.04 3.95 3.89 3g6aA1 SER 177 HB3 0.26 -0.07 0.01 -0.04 3.93 4.09 3g6aA1 TYR 178 H 0.28 0.94 0.49 -0.55 8.29 9.45 3g6aA1 TYR 178 HA 0.06 0.38 1.20 -0.75 4.56 5.45 3g6aA1 TYR 178 HB2 -0.03 -0.04 0.11 -0.04 3.06 3.07 3g6aA1 TYR 178 HB3 -0.07 -0.01 0.01 -0.04 2.98 2.87 3g6aA1 TYR 178 HD2 0.03 0.05 -0.12 -0.04 7.15 7.07 3g6aA1 TYR 178 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 3g6aA1 LEU 179 H -0.32 0.49 0.27 -0.55 8.37 8.26 3g6aA1 LEU 179 HA -0.51 0.46 0.81 -0.75 4.35 4.37 3g6aA1 LEU 179 HB2 -2.50 -0.01 -0.18 -0.04 1.64 -1.08 3g6aA1 LEU 179 HB3 -0.98 -0.11 0.08 -0.04 1.64 0.59 3g6aA1 LEU 179 HG -0.37 0.13 -0.30 -0.04 1.64 1.06 3g6aA1 LEU 179 HD13 -0.47 0.00 -0.30 -0.04 0.93 0.12 3g6aA1 LEU 179 HD23 -0.20 -0.03 -0.20 -0.04 0.89 0.42 3g6aA1 SER 180 H -0.18 0.61 0.25 -0.55 8.46 8.60 3g6aA1 SER 180 HA -0.13 0.17 0.84 -0.75 4.49 4.62 3g6aA1 SER 180 HB2 -0.08 -0.05 0.12 -0.04 3.95 3.90 3g6aA1 SER 180 HB3 -0.09 0.02 0.12 -0.04 3.93 3.94 3g6aA1 LEU 181 H -0.11 0.68 0.35 -0.55 8.37 8.74 3g6aA1 LEU 181 HA -0.05 0.17 0.86 -0.75 4.35 4.57 3g6aA1 LEU 181 HB2 -0.10 -0.03 -0.09 -0.04 1.64 1.39 3g6aA1 LEU 181 HB3 -0.02 -0.08 0.12 -0.04 1.64 1.63 3g6aA1 LEU 181 HG -0.20 0.05 -0.45 -0.04 1.64 0.99 3g6aA1 LEU 181 HD13 -0.33 -0.02 -0.17 -0.04 0.93 0.37 3g6aA1 LEU 181 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 3g6aA1 THR 182 H 0.00 0.08 0.17 -0.55 8.28 7.98 3g6aA1 THR 182 HA -0.01 0.33 0.84 -0.75 4.39 4.79 3g6aA1 THR 182 HB 0.00 0.11 0.13 -0.04 4.32 4.53 3g6aA1 THR 182 HG23 0.02 -0.13 0.09 -0.04 1.22 1.16 3g6aA1 PRO 183 HA 0.15 0.11 0.44 -0.51 4.44 4.63 3g6aA1 PRO 183 HB2 0.09 0.05 -0.06 -0.04 2.28 2.32 3g6aA1 PRO 183 HB3 0.05 0.10 0.02 -0.04 2.02 2.14 3g6aA1 PRO 183 HG2 0.03 0.04 0.01 -0.04 2.03 2.06 3g6aA1 PRO 183 HG3 0.01 0.01 -0.04 -0.04 2.03 1.97 3g6aA1 PRO 183 HD2 0.01 0.08 0.15 -0.04 3.68 3.89 3g6aA1 PRO 183 HD3 -0.01 0.23 -0.17 -0.04 3.65 3.67 3g6aA1 GLU 184 H 0.05 0.04 -0.32 -0.55 8.60 7.83 3g6aA1 GLU 184 HA 0.04 0.19 0.63 -0.75 4.29 4.40 3g6aA1 GLU 184 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 3g6aA1 GLU 184 HB3 0.01 0.06 -0.02 -0.04 1.99 2.00 3g6aA1 GLU 184 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 3g6aA1 GLU 184 HG3 0.03 -0.05 -0.06 -0.04 2.34 2.22 3g6aA1 GLN 185 H 0.02 -0.01 -0.08 -0.55 8.47 7.85 3g6aA1 GLN 185 HA -0.16 0.06 0.49 -0.75 4.36 4.00 3g6aA1 GLN 185 HB2 0.03 -0.08 0.21 -0.04 2.15 2.26 3g6aA1 GLN 185 HB3 0.04 0.10 -0.03 -0.04 2.02 2.09 3g6aA1 GLN 185 HG2 0.02 0.06 0.05 -0.04 2.40 2.50 3g6aA1 GLN 185 HG3 0.01 -0.05 0.08 -0.04 2.39 2.38 3g6aA1 GLN 185 HE21 0.04 0.05 0.02 -0.04 6.97 7.03 3g6aA1 GLN 185 HE22 0.06 0.02 0.02 -0.04 7.69 7.75 3g6aA1 TRP 186 H 0.18 0.40 -0.15 -0.55 7.97 7.86 3g6aA1 TRP 186 HA 0.00 0.01 0.25 -0.75 4.62 4.12 3g6aA1 TRP 186 HB2 -0.14 -0.04 -0.02 -0.04 3.23 2.98 3g6aA1 TRP 186 HB3 -0.04 0.02 -0.01 -0.04 3.23 3.17 3g6aA1 TRP 186 HD1 -0.37 -0.02 -0.11 -0.04 7.22 6.68 3g6aA1 TRP 186 HE1 0.08 -0.03 -0.19 -0.04 10.20 10.02 3g6aA1 TRP 186 HE3 0.00 0.06 -0.05 -0.04 7.59 7.57 3g6aA1 TRP 186 HZ2 0.06 0.03 -0.16 -0.04 7.44 7.32 3g6aA1 TRP 186 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.07 3g6aA1 TRP 186 HH2 0.04 -0.11 0.03 -0.04 7.19 7.10 3g6aA1 LYS 187 H 0.10 0.14 -0.51 -0.55 8.42 7.59 3g6aA1 LYS 187 HA -0.54 0.04 0.26 -0.75 4.32 3.33 3g6aA1 LYS 187 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 3g6aA1 LYS 187 HB3 -0.08 -0.03 -0.03 -0.04 1.79 1.62 3g6aA1 LYS 187 HG2 -0.21 -0.03 0.01 -0.04 1.46 1.18 3g6aA1 LYS 187 HG3 0.27 -0.06 0.00 -0.04 1.46 1.63 3g6aA1 LYS 187 HD2 0.12 0.06 0.02 -0.04 1.69 1.85 3g6aA1 LYS 187 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 3g6aA1 LYS 187 HE2 0.37 -0.04 -0.01 -0.04 2.99 3.26 3g6aA1 LYS 187 HE3 0.35 -0.01 0.00 -0.04 2.99 3.29 3g6aA1 SER 188 H -0.10 0.40 -0.05 -0.55 8.46 8.17 3g6aA1 SER 188 HA -0.05 -0.03 0.41 -0.75 4.49 4.07 3g6aA1 SER 188 HB2 0.01 -0.08 0.04 -0.04 3.95 3.88 3g6aA1 SER 188 HB3 -0.05 -0.04 0.11 -0.04 3.93 3.91 3g6aA1 HIS 189 H -0.32 0.12 0.03 -0.55 8.41 7.70 3g6aA1 HIS 189 HA -0.10 -0.04 0.52 -0.75 4.63 4.25 3g6aA1 HIS 189 HB2 -0.33 0.11 -0.02 -0.04 3.26 2.97 3g6aA1 HIS 189 HB3 -0.29 -0.13 0.13 -0.04 3.20 2.88 3g6aA1 HIS 189 HD2 0.10 -0.03 -0.04 -0.04 6.97 6.96 3g6aA1 HIS 189 HE1 0.02 -0.03 0.01 -0.04 7.75 7.70 3g6aA1 ARG 190 H -0.08 -0.02 0.21 -0.55 8.46 8.01 3g6aA1 ARG 190 HA -0.13 0.42 1.05 -0.75 4.34 4.93 3g6aA1 ARG 190 HB2 -0.06 0.03 0.06 -0.04 1.90 1.88 3g6aA1 ARG 190 HB3 -0.06 -0.08 0.09 -0.04 1.80 1.70 3g6aA1 ARG 190 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.60 3g6aA1 ARG 190 HG3 -0.06 -0.06 0.12 -0.04 1.67 1.63 3g6aA1 ARG 190 HD2 -0.15 0.06 0.25 -0.04 3.22 3.34 3g6aA1 ARG 190 HD3 -0.12 0.07 0.08 -0.04 3.22 3.21 3g6aA1 SER 191 H -0.21 0.06 0.14 -0.55 8.46 7.91 3g6aA1 SER 191 HA 0.06 0.21 0.30 -0.75 4.49 4.31 3g6aA1 SER 191 HB2 0.05 0.07 0.13 -0.04 3.95 4.16 3g6aA1 SER 191 HB3 -0.00 0.21 0.26 -0.04 3.93 4.35 3g6aA1 TYR 192 H 0.28 0.65 0.41 -0.55 8.29 9.08 3g6aA1 TYR 192 HA 0.16 0.29 0.95 -0.75 4.56 5.21 3g6aA1 TYR 192 HB2 0.31 -0.06 -0.03 -0.04 3.06 3.24 3g6aA1 TYR 192 HB3 0.35 0.00 0.01 -0.04 2.98 3.31 3g6aA1 TYR 192 HD2 0.23 0.01 -0.18 -0.04 7.15 7.17 3g6aA1 TYR 192 HE2 0.10 0.20 -0.09 -0.04 6.85 7.02 3g6aA1 SER 193 H 0.30 0.49 0.31 -0.55 8.46 9.02 3g6aA1 SER 193 HA 0.08 0.12 0.88 -0.75 4.49 4.82 3g6aA1 SER 193 HB2 -0.01 0.24 -0.03 -0.04 3.95 4.11 3g6aA1 SER 193 HB3 0.05 -0.09 -0.31 -0.04 3.93 3.54 3g6aA1 CYS 194 H -0.28 0.18 0.20 -0.55 8.50 8.06 3g6aA1 CYS 194 HA -0.86 0.30 1.03 -0.75 4.58 4.30 3g6aA1 CYS 194 HB2 -0.69 0.00 -0.04 -0.04 2.97 2.20 3g6aA1 CYS 194 HB3 -1.94 -0.01 0.01 -0.04 2.97 0.99 3g6aA1 GLN 195 H -0.37 0.43 0.23 -0.55 8.47 8.22 3g6aA1 GLN 195 HA -0.13 0.25 0.85 -0.75 4.36 4.58 3g6aA1 GLN 195 HB2 -0.08 0.01 -0.15 -0.04 2.15 1.89 3g6aA1 GLN 195 HB3 -0.11 0.06 -0.03 -0.04 2.02 1.89 3g6aA1 GLN 195 HG2 -0.07 -0.10 -0.16 -0.04 2.40 2.02 3g6aA1 GLN 195 HG3 -0.07 0.05 -0.29 -0.04 2.39 2.04 3g6aA1 GLN 195 HE21 -0.02 0.00 -0.13 -0.04 6.97 6.78 3g6aA1 GLN 195 HE22 -0.04 0.02 -0.16 -0.04 7.69 7.47 3g6aA1 VAL 196 H -0.11 0.76 0.30 -0.55 8.24 8.64 3g6aA1 VAL 196 HA -0.13 0.44 1.13 -0.75 4.13 4.81 3g6aA1 VAL 196 HB -0.11 -0.03 0.10 -0.04 2.12 2.04 3g6aA1 VAL 196 HG13 -0.21 -0.00 -0.17 -0.04 0.97 0.55 3g6aA1 VAL 196 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 3g6aA1 THR 197 H -0.09 0.73 0.36 -0.55 8.28 8.73 3g6aA1 THR 197 HA -0.04 0.33 0.89 -0.75 4.39 4.80 3g6aA1 THR 197 HB -0.06 -0.06 0.02 -0.04 4.32 4.19 3g6aA1 THR 197 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.80 3g6aA1 HIS 198 H 0.01 0.68 0.22 -0.55 8.41 8.77 3g6aA1 HIS 198 HA -0.15 0.23 0.88 -0.75 4.63 4.83 3g6aA1 HIS 198 HB2 -0.22 -0.05 -0.09 -0.04 3.26 2.87 3g6aA1 HIS 198 HB3 -0.08 -0.04 0.09 -0.04 3.20 3.13 3g6aA1 HIS 198 HD2 -0.18 0.30 -0.07 -0.04 6.97 6.98 3g6aA1 HIS 198 HE1 0.07 0.12 -0.02 -0.04 7.75 7.87 3g6aA1 GLU 199 H -0.35 0.22 -0.01 -0.55 8.60 7.91 3g6aA1 GLU 199 HA -0.20 -0.05 0.28 -0.75 4.29 3.57 3g6aA1 GLU 199 HB2 -0.50 0.04 0.05 -0.04 2.09 1.64 3g6aA1 GLU 199 HB3 -0.49 0.08 0.06 -0.04 1.99 1.59 3g6aA1 GLU 199 HG2 -0.14 0.01 -0.04 -0.04 2.34 2.12 3g6aA1 GLU 199 HG3 -0.16 -0.04 0.01 -0.04 2.34 2.10 3g6aA1 GLY 200 H -0.09 0.04 -0.21 -0.55 8.43 7.62 3g6aA1 GLY 200 HA2 -0.05 -0.06 0.37 -0.51 4.01 3.77 3g6aA1 GLY 200 HA3 -0.04 0.18 0.85 -0.51 4.01 4.49 3g6aA1 SER 201 H -0.01 0.36 0.05 -0.55 8.46 8.31 3g6aA1 SER 201 HA -0.02 0.13 0.68 -0.75 4.49 4.52 3g6aA1 SER 201 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 3g6aA1 SER 201 HB3 -0.01 -0.14 0.21 -0.04 3.93 3.95 3g6aA1 THR 202 H -0.02 0.16 0.15 -0.55 8.28 8.03 3g6aA1 THR 202 HA -0.03 0.45 0.92 -0.75 4.39 4.98 3g6aA1 THR 202 HB -0.03 -0.06 0.02 -0.04 4.32 4.21 3g6aA1 THR 202 HG23 -0.05 0.00 -0.35 -0.04 1.22 0.78 3g6aA1 VAL 203 H -0.04 0.51 0.37 -0.55 8.24 8.53 3g6aA1 VAL 203 HA -0.03 0.16 0.92 -0.75 4.13 4.43 3g6aA1 VAL 203 HB -0.04 -0.05 0.09 -0.04 2.12 2.07 3g6aA1 VAL 203 HG13 -0.03 0.01 0.04 -0.04 0.97 0.95 3g6aA1 VAL 203 HG23 -0.01 0.07 0.06 -0.04 0.95 1.03 3g6aA1 GLU 204 H -0.04 0.23 0.17 -0.55 8.60 8.42 3g6aA1 GLU 204 HA -0.09 0.32 0.99 -0.75 4.29 4.76 3g6aA1 GLU 204 HB2 -0.03 -0.05 0.01 -0.04 2.09 1.97 3g6aA1 GLU 204 HB3 -0.04 0.01 -0.10 -0.04 1.99 1.82 3g6aA1 GLU 204 HG2 -0.08 0.09 0.02 -0.04 2.34 2.33 3g6aA1 GLU 204 HG3 -0.04 -0.05 -0.24 -0.04 2.34 1.96 3g6aA1 LYS 205 H -0.09 0.55 0.29 -0.55 8.42 8.62 3g6aA1 LYS 205 HA -0.03 0.12 0.58 -0.75 4.32 4.24 3g6aA1 LYS 205 HB2 -0.06 0.01 -0.12 -0.04 1.87 1.66 3g6aA1 LYS 205 HB3 -0.05 -0.07 -0.05 -0.04 1.79 1.58 3g6aA1 LYS 205 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.33 3g6aA1 LYS 205 HG3 -0.03 0.01 0.15 -0.04 1.46 1.55 3g6aA1 LYS 205 HD2 -0.03 0.04 0.12 -0.04 1.69 1.78 3g6aA1 LYS 205 HD3 -0.05 0.17 0.03 -0.04 1.68 1.80 3g6aA1 LYS 205 HE2 -0.07 -0.08 0.10 -0.04 2.99 2.90 3g6aA1 LYS 205 HE3 -0.04 -0.00 0.09 -0.04 2.99 3.00 3g6aA1 THR 206 H 0.01 0.27 0.20 -0.55 8.28 8.21 3g6aA1 THR 206 HA 0.07 0.22 1.18 -0.75 4.39 5.11 3g6aA1 THR 206 HB 0.07 0.10 -0.01 -0.04 4.32 4.43 3g6aA1 THR 206 HG23 0.01 -0.02 -0.24 -0.04 1.22 0.93 3g6aA1 VAL 207 H 0.20 0.64 0.41 -0.55 8.24 8.94 3g6aA1 VAL 207 HA 0.12 0.18 0.92 -0.75 4.13 4.60 3g6aA1 VAL 207 HB 0.26 0.01 0.01 -0.04 2.12 2.35 3g6aA1 VAL 207 HG13 0.10 -0.02 -0.26 -0.04 0.97 0.76 3g6aA1 VAL 207 HG23 0.33 -0.01 -0.13 -0.04 0.95 1.10 3g6aA1 ALA 208 H 0.16 0.22 0.18 -0.55 8.40 8.42 3g6aA1 ALA 208 HA 0.11 0.12 0.61 -0.75 4.34 4.42 3g6aA1 ALA 208 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3g6aA1 PRO 209 HA -0.61 -0.12 0.40 -0.51 4.44 3.60 3g6aA1 PRO 209 HB2 -0.37 0.05 0.13 -0.04 2.28 2.05 3g6aA1 PRO 209 HB3 -0.88 -0.06 0.04 -0.04 2.02 1.08 3g6aA1 PRO 209 HG2 -0.51 0.39 0.15 -0.04 2.03 2.02 3g6aA1 PRO 209 HG3 -1.67 -0.02 -0.08 -0.04 2.03 0.21 3g6aA1 PRO 209 HD2 -0.20 0.25 0.11 -0.04 3.68 3.80 3g6aA1 PRO 209 HD3 -0.26 0.04 0.00 -0.04 3.65 3.39 3g6aA1 THR 210 H 0.24 0.05 0.10 -0.55 8.28 8.12 3g6aA1 THR 210 HA 0.13 -0.00 0.23 -0.75 4.39 3.99 3g6aA1 THR 210 HB -0.01 0.17 -0.09 -0.04 4.32 4.36 3g6aA1 THR 210 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26