============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 6.678 3.820 -3.609 -99.200 -91.000 PHE 2 1.000 3.360 11.347 -5.376 -99.200 -91.000 TYR 3 0.840 4.924 6.495 4.055 -99.200 -91.000 TYR 21 0.840 17.296 23.704 16.113 -99.200 -91.000 PHE 27 1.000 20.212 25.355 3.963 -99.200 -91.000 PHE 54 1.000 31.909 21.239 3.001 -99.200 -91.000 TRP 59 1.040 20.642 13.612 6.939 -99.200 -91.000 TRP6 59 1.020 21.689 14.258 8.942 -99.200 -91.000 PHE 60 1.000 19.786 18.632 7.244 -99.200 -91.000 TYR 61 0.840 20.905 16.204 -3.341 -99.200 -91.000 TYR 65 0.840 15.092 16.122 5.844 -99.200 -91.000 TYR 77 0.840 23.821 21.911 -1.670 -99.200 -91.000 PHE 90 1.000 12.981 21.904 14.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m8fA1 HIS 5 HA 0.00 -0.06 0.22 -0.75 4.63 4.04 3m8fA1 HIS 5 HB2 -0.05 -0.02 0.06 -0.04 3.26 3.21 3m8fA1 HIS 5 HB3 -0.12 -0.02 0.13 -0.04 3.20 3.15 3m8fA1 HIS 5 HD2 0.05 0.18 -0.47 -0.04 6.97 6.69 3m8fA1 HIS 5 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.64 3m8fA1 PHE 6 H 0.33 0.09 0.11 -0.55 8.34 8.32 3m8fA1 PHE 6 HA 0.10 0.18 0.86 -0.75 4.62 5.01 3m8fA1 PHE 6 HB2 0.06 -0.02 0.07 -0.04 3.15 3.21 3m8fA1 PHE 6 HB3 0.05 -0.04 0.02 -0.04 3.06 3.05 3m8fA1 PHE 6 HD2 0.04 -0.01 0.02 -0.04 7.28 7.29 3m8fA1 PHE 6 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 3m8fA1 PHE 6 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 3m8fA1 TYR 7 H 0.28 0.26 0.15 -0.55 8.29 8.43 3m8fA1 TYR 7 HA 0.12 0.12 0.63 -0.75 4.56 4.68 3m8fA1 TYR 7 HB2 0.08 0.10 -0.11 -0.04 3.06 3.09 3m8fA1 TYR 7 HB3 0.03 -0.01 0.05 -0.04 2.98 3.01 3m8fA1 TYR 7 HD2 0.06 0.01 -0.12 -0.04 7.15 7.05 3m8fA1 TYR 7 HE2 0.03 -0.05 -0.10 -0.04 6.85 6.70 3m8fA1 THR 8 H -0.55 0.20 0.08 -0.55 8.28 7.46 3m8fA1 THR 8 HA -0.09 0.20 1.10 -0.75 4.39 4.85 3m8fA1 THR 8 HB -0.05 0.04 -0.04 -0.04 4.32 4.22 3m8fA1 THR 8 HG23 -0.10 0.00 -0.02 -0.04 1.22 1.06 3m8fA1 LEU 9 H -0.04 0.22 0.21 -0.55 8.37 8.21 3m8fA1 LEU 9 HA -0.03 0.15 0.52 -0.75 4.35 4.24 3m8fA1 LEU 9 HB2 0.30 0.06 -0.22 -0.04 1.64 1.75 3m8fA1 LEU 9 HB3 0.11 0.02 0.05 -0.04 1.64 1.77 3m8fA1 LEU 9 HG 0.09 -0.04 -0.49 -0.04 1.64 1.16 3m8fA1 LEU 9 HD13 0.24 0.01 -0.08 -0.04 0.93 1.05 3m8fA1 LEU 9 HD23 0.12 0.01 -0.10 -0.04 0.89 0.87 3m8fA1 ASN 10 H 0.02 0.21 0.12 -0.55 8.53 8.34 3m8fA1 ASN 10 HA -0.01 0.10 0.71 -0.75 4.76 4.81 3m8fA1 ASN 10 HB2 -0.00 0.09 0.13 -0.04 2.88 3.06 3m8fA1 ASN 10 HB3 0.01 0.03 0.22 -0.04 2.79 3.01 3m8fA1 ASN 10 HD21 -0.01 0.05 -0.05 -0.04 7.03 6.98 3m8fA1 ASN 10 HD22 0.01 0.04 0.06 -0.04 7.74 7.80 3m8fA1 ILE 11 H -0.01 0.38 0.24 -0.55 8.25 8.31 3m8fA1 ILE 11 HA 0.00 0.05 0.35 -0.75 4.18 3.82 3m8fA1 ILE 11 HB -0.02 0.04 0.17 -0.04 1.89 2.04 3m8fA1 ILE 11 HG12 0.01 0.09 0.07 -0.04 1.49 1.62 3m8fA1 ILE 11 HG13 -0.02 0.03 0.02 -0.04 1.21 1.19 3m8fA1 ILE 11 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.62 3m8fA1 ILE 11 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 3m8fA1 ALA 12 H -0.03 0.11 -0.25 -0.55 8.40 7.69 3m8fA1 ALA 12 HA -0.09 0.07 0.25 -0.75 4.34 3.82 3m8fA1 ALA 12 HB3 -0.04 0.04 0.03 -0.04 1.41 1.40 3m8fA1 GLU 13 H -0.01 0.35 -0.36 -0.55 8.60 8.03 3m8fA1 GLU 13 HA -0.01 0.14 0.58 -0.75 4.29 4.25 3m8fA1 GLU 13 HB2 0.01 0.00 0.04 -0.04 2.09 2.10 3m8fA1 GLU 13 HB3 0.01 0.09 0.07 -0.04 1.99 2.12 3m8fA1 GLU 13 HG2 0.02 -0.00 -0.23 -0.04 2.34 2.09 3m8fA1 GLU 13 HG3 0.01 -0.01 0.07 -0.04 2.34 2.38 3m8fA1 ILE 14 H 0.00 0.32 0.03 -0.55 8.25 8.05 3m8fA1 ILE 14 HA 0.05 0.08 0.61 -0.75 4.18 4.17 3m8fA1 ILE 14 HB 0.01 0.11 0.19 -0.04 1.89 2.16 3m8fA1 ILE 14 HG12 0.08 0.02 0.02 -0.04 1.49 1.57 3m8fA1 ILE 14 HG13 0.05 -0.05 0.00 -0.04 1.21 1.17 3m8fA1 ILE 14 HG23 0.09 0.00 -0.14 -0.04 0.93 0.84 3m8fA1 ILE 14 HD13 0.09 0.01 -0.04 -0.04 0.88 0.89 3m8fA1 ALA 15 H -0.07 0.53 -0.01 -0.55 8.40 8.31 3m8fA1 ALA 15 HA -0.10 0.01 0.35 -0.75 4.34 3.84 3m8fA1 ALA 15 HB3 -0.36 0.03 0.02 -0.04 1.41 1.06 3m8fA1 GLU 16 H -0.04 0.20 -0.51 -0.55 8.60 7.71 3m8fA1 GLU 16 HA 0.04 0.08 0.51 -0.75 4.29 4.17 3m8fA1 GLU 16 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 3m8fA1 GLU 16 HB3 0.01 0.14 0.18 -0.04 1.99 2.28 3m8fA1 GLU 16 HG2 0.02 -0.01 -0.09 -0.04 2.34 2.22 3m8fA1 GLU 16 HG3 0.03 -0.01 -0.16 -0.04 2.34 2.16 3m8fA1 ARG 17 H 0.05 0.37 -0.16 -0.55 8.46 8.17 3m8fA1 ARG 17 HA 0.07 0.03 0.32 -0.75 4.34 4.01 3m8fA1 ARG 17 HB2 0.08 0.08 0.29 -0.04 1.90 2.30 3m8fA1 ARG 17 HB3 0.08 -0.06 0.01 -0.04 1.80 1.78 3m8fA1 ARG 17 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 3m8fA1 ARG 17 HG3 0.04 0.15 0.14 -0.04 1.67 1.95 3m8fA1 ARG 17 HD2 0.04 -0.05 0.04 -0.04 3.22 3.21 3m8fA1 ARG 17 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3m8fA1 ILE 18 H 0.15 0.68 0.03 -0.55 8.25 8.56 3m8fA1 ILE 18 HA 0.28 -0.04 0.39 -0.75 4.18 4.06 3m8fA1 ILE 18 HB 0.32 0.08 0.01 -0.04 1.89 2.25 3m8fA1 ILE 18 HG12 0.31 -0.05 -0.02 -0.04 1.49 1.68 3m8fA1 ILE 18 HG13 0.17 0.11 0.02 -0.04 1.21 1.47 3m8fA1 ILE 18 HG23 0.32 -0.02 -0.21 -0.04 0.93 0.98 3m8fA1 ILE 18 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 3m8fA1 GLY 19 H 0.31 0.39 -0.52 -0.55 8.43 8.06 3m8fA1 GLY 19 HA2 0.17 -0.03 0.36 -0.51 4.01 3.99 3m8fA1 GLY 19 HA3 0.36 0.10 0.29 -0.51 4.01 4.25 3m8fA1 ASN 20 H 0.13 0.47 -0.54 -0.55 8.53 8.04 3m8fA1 ASN 20 HA 0.03 0.14 0.85 -0.75 4.76 5.02 3m8fA1 ASN 20 HB2 0.06 0.11 0.12 -0.04 2.88 3.13 3m8fA1 ASN 20 HB3 0.04 -0.12 0.15 -0.04 2.79 2.83 3m8fA1 ASN 20 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.96 3m8fA1 ASN 20 HD22 0.02 -0.04 0.07 -0.04 7.74 7.75 3m8fA1 ASP 21 H 0.15 0.65 -0.23 -0.55 8.40 8.42 3m8fA1 ASP 21 HA 0.11 0.09 0.88 -0.75 4.63 4.95 3m8fA1 ASP 21 HB2 0.19 0.11 0.05 -0.04 2.71 3.02 3m8fA1 ASP 21 HB3 0.28 0.00 0.27 -0.04 2.70 3.21 3m8fA1 ASP 22 H 0.08 0.25 0.04 -0.55 8.40 8.22 3m8fA1 ASP 22 HA 0.08 0.13 0.35 -0.75 4.63 4.43 3m8fA1 ASP 22 HB2 0.05 0.09 0.12 -0.04 2.71 2.93 3m8fA1 ASP 22 HB3 0.07 -0.13 0.15 -0.04 2.70 2.75 3m8fA1 CYS 23 H 0.12 0.07 -0.12 -0.55 8.50 8.03 3m8fA1 CYS 23 HA 0.07 0.11 0.31 -0.75 4.58 4.31 3m8fA1 CYS 23 HB2 0.08 0.02 0.02 -0.04 2.97 3.05 3m8fA1 CYS 23 HB3 0.14 -0.03 0.07 -0.04 2.97 3.11 3m8fA1 ALA 24 H 0.26 0.05 -0.23 -0.55 8.40 7.94 3m8fA1 ALA 24 HA 0.10 0.01 0.40 -0.75 4.34 4.09 3m8fA1 ALA 24 HB3 0.57 0.04 0.07 -0.04 1.41 2.05 3m8fA1 TYR 25 H 0.27 0.72 -0.04 -0.55 8.29 8.69 3m8fA1 TYR 25 HA -0.02 -0.04 0.34 -0.75 4.56 4.09 3m8fA1 TYR 25 HB2 -0.04 0.12 0.04 -0.04 3.06 3.14 3m8fA1 TYR 25 HB3 -0.03 0.11 0.07 -0.04 2.98 3.09 3m8fA1 TYR 25 HD2 -0.50 -0.01 -0.10 -0.04 7.15 6.49 3m8fA1 TYR 25 HE2 -0.78 -0.01 -0.04 -0.04 6.85 5.97 3m8fA1 GLN 26 H 0.06 0.37 -0.30 -0.55 8.47 8.06 3m8fA1 GLN 26 HA -0.21 0.06 0.37 -0.75 4.36 3.83 3m8fA1 GLN 26 HB2 -0.04 0.06 -0.01 -0.04 2.15 2.12 3m8fA1 GLN 26 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.90 3m8fA1 GLN 26 HG2 0.10 -0.04 -0.01 -0.04 2.40 2.41 3m8fA1 GLN 26 HG3 0.08 0.40 0.10 -0.04 2.39 2.93 3m8fA1 GLN 26 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 3m8fA1 GLN 26 HE22 0.05 -0.00 -0.21 -0.04 7.69 7.49 3m8fA1 VAL 27 H -0.11 0.33 -0.23 -0.55 8.24 7.68 3m8fA1 VAL 27 HA -0.21 0.07 0.39 -0.75 4.13 3.63 3m8fA1 VAL 27 HB -0.57 0.07 0.05 -0.04 2.12 1.63 3m8fA1 VAL 27 HG13 -0.60 -0.03 -0.18 -0.04 0.97 0.12 3m8fA1 VAL 27 HG23 -0.21 0.05 -0.03 -0.04 0.95 0.72 3m8fA1 LEU 28 H -0.00 0.52 -0.11 -0.55 8.37 8.24 3m8fA1 LEU 28 HA 0.34 0.00 0.51 -0.75 4.35 4.45 3m8fA1 LEU 28 HB2 0.41 -0.04 0.04 -0.04 1.64 2.01 3m8fA1 LEU 28 HB3 0.00 0.15 0.12 -0.04 1.64 1.86 3m8fA1 LEU 28 HG 0.09 0.02 -0.23 -0.04 1.64 1.48 3m8fA1 LEU 28 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.88 3m8fA1 LEU 28 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.91 3m8fA1 MET 29 H -0.25 0.53 -0.14 -0.55 8.47 8.06 3m8fA1 MET 29 HA -0.11 -0.02 0.13 -0.75 4.52 3.77 3m8fA1 MET 29 HB2 -0.42 0.06 0.09 -0.04 2.15 1.84 3m8fA1 MET 29 HB3 -0.24 0.00 -0.03 -0.04 2.03 1.73 3m8fA1 MET 29 HG2 -1.18 0.15 0.06 -0.04 2.63 1.62 3m8fA1 MET 29 HG3 -0.89 -0.03 -0.03 -0.04 2.56 1.58 3m8fA1 MET 29 HE3 -0.05 0.01 -0.02 -0.04 2.10 2.00 3m8fA1 ALA 30 H -0.13 0.34 -0.45 -0.55 8.40 7.61 3m8fA1 ALA 30 HA -0.14 0.03 0.35 -0.75 4.34 3.83 3m8fA1 ALA 30 HB3 -0.32 0.02 0.04 -0.04 1.41 1.11 3m8fA1 PHE 31 H 0.15 0.45 -0.29 -0.55 8.34 8.10 3m8fA1 PHE 31 HA -0.03 0.04 0.13 -0.75 4.62 4.01 3m8fA1 PHE 31 HB2 -0.00 0.13 0.05 -0.04 3.15 3.28 3m8fA1 PHE 31 HB3 0.01 -0.17 0.22 -0.04 3.06 3.08 3m8fA1 PHE 31 HD2 -0.01 0.35 0.15 -0.04 7.28 7.72 3m8fA1 PHE 31 HE2 -0.06 0.05 -0.08 -0.04 7.38 7.24 3m8fA1 PHE 31 HZ -0.12 -0.08 -0.11 -0.04 7.32 6.96 3m8fA1 ILE 32 H 0.02 0.61 -0.89 -0.55 8.25 7.44 3m8fA1 ILE 32 HA 0.05 0.10 0.81 -0.75 4.18 4.39 3m8fA1 ILE 32 HB -0.00 0.14 0.10 -0.04 1.89 2.08 3m8fA1 ILE 32 HG12 0.07 -0.04 -0.26 -0.04 1.49 1.22 3m8fA1 ILE 32 HG13 0.04 -0.06 -0.11 -0.04 1.21 1.04 3m8fA1 ILE 32 HG23 0.02 0.03 -0.27 -0.04 0.93 0.67 3m8fA1 ILE 32 HD13 0.06 0.01 -0.22 -0.04 0.88 0.68 3m8fA1 ASN 33 H 0.02 0.38 0.09 -0.55 8.53 8.47 3m8fA1 ASN 33 HA -0.01 0.11 0.53 -0.75 4.76 4.64 3m8fA1 ASN 33 HB2 -0.00 -0.09 0.14 -0.04 2.88 2.89 3m8fA1 ASN 33 HB3 0.00 0.09 0.05 -0.04 2.79 2.89 3m8fA1 ASN 33 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3m8fA1 ASN 33 HD22 0.00 0.03 0.00 -0.04 7.74 7.74 3m8fA1 GLU 34 H -0.01 0.12 0.16 -0.55 8.60 8.33 3m8fA1 GLU 34 HA -0.00 0.18 0.38 -0.75 4.29 4.10 3m8fA1 GLU 34 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.12 3m8fA1 GLU 34 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 3m8fA1 GLU 34 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 3m8fA1 GLU 34 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.38 3m8fA1 ASN 35 H 0.00 0.02 -0.29 -0.55 8.53 7.72 3m8fA1 ASN 35 HA 0.01 0.14 0.49 -0.75 4.76 4.64 3m8fA1 ASN 35 HB2 0.01 -0.03 0.01 -0.04 2.88 2.83 3m8fA1 ASN 35 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 3m8fA1 ASN 35 HD21 0.00 0.00 0.01 -0.04 7.03 7.00 3m8fA1 ASN 35 HD22 0.00 0.01 0.02 -0.04 7.74 7.73 3m8fA1 GLY 36 H 0.01 0.45 -0.80 -0.55 8.43 7.54 3m8fA1 GLY 36 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 3m8fA1 GLY 36 HA3 0.02 0.03 0.29 -0.51 4.01 3.84 3m8fA1 GLU 37 H 0.02 -0.07 -0.79 -0.55 8.60 7.21 3m8fA1 GLU 37 HA 0.02 0.09 0.70 -0.75 4.29 4.35 3m8fA1 GLU 37 HB2 0.02 -0.08 -0.02 -0.04 2.09 1.97 3m8fA1 GLU 37 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 3m8fA1 GLU 37 HG2 0.01 -0.00 -0.01 -0.04 2.34 2.30 3m8fA1 GLU 37 HG3 0.01 0.19 -0.09 -0.04 2.34 2.41 3m8fA1 ALA 38 H 0.03 0.05 0.17 -0.55 8.40 8.11 3m8fA1 ALA 38 HA 0.07 0.32 0.71 -0.75 4.34 4.69 3m8fA1 ALA 38 HB3 0.05 -0.04 0.12 -0.04 1.41 1.51 3m8fA1 GLN 39 H 0.15 0.66 0.43 -0.55 8.47 9.16 3m8fA1 GLN 39 HA 0.06 0.03 0.69 -0.75 4.36 4.40 3m8fA1 GLN 39 HB2 0.03 -0.05 0.11 -0.04 2.15 2.20 3m8fA1 GLN 39 HB3 0.03 0.00 -0.21 -0.04 2.02 1.81 3m8fA1 GLN 39 HG2 0.04 0.11 -0.15 -0.04 2.40 2.36 3m8fA1 GLN 39 HG3 -0.01 0.08 -0.29 -0.04 2.39 2.13 3m8fA1 GLN 39 HE21 -0.05 -0.08 -0.11 -0.04 6.97 6.68 3m8fA1 GLN 39 HE22 -0.09 0.21 -0.17 -0.04 7.69 7.60 3m8fA1 MET 40 H 0.06 0.07 0.15 -0.55 8.47 8.20 3m8fA1 MET 40 HA 0.19 0.32 0.85 -0.75 4.52 5.13 3m8fA1 MET 40 HB2 0.05 -0.04 -0.07 -0.04 2.15 2.04 3m8fA1 MET 40 HB3 0.06 -0.01 -0.02 -0.04 2.03 2.02 3m8fA1 MET 40 HG2 0.03 0.01 0.04 -0.04 2.63 2.66 3m8fA1 MET 40 HG3 0.03 -0.02 0.12 -0.04 2.56 2.64 3m8fA1 MET 40 HE3 -0.00 -0.01 -0.13 -0.04 2.10 1.92 3m8fA1 LEU 41 H 0.21 0.70 0.40 -0.55 8.37 9.13 3m8fA1 LEU 41 HA -0.02 0.04 0.65 -0.75 4.35 4.26 3m8fA1 LEU 41 HB2 -0.27 0.03 -0.01 -0.04 1.64 1.35 3m8fA1 LEU 41 HB3 -0.20 -0.00 0.02 -0.04 1.64 1.42 3m8fA1 LEU 41 HG -0.17 0.15 -0.56 -0.04 1.64 1.03 3m8fA1 LEU 41 HD13 -0.88 0.02 -0.26 -0.04 0.93 -0.23 3m8fA1 LEU 41 HD23 -0.15 -0.03 -0.07 -0.04 0.89 0.60 3m8fA1 ASN 42 H -0.02 0.09 0.18 -0.55 8.53 8.24 3m8fA1 ASN 42 HA 0.11 0.28 1.07 -0.75 4.76 5.46 3m8fA1 ASN 42 HB2 -0.01 0.11 0.28 -0.04 2.88 3.23 3m8fA1 ASN 42 HB3 -0.02 0.06 0.14 -0.04 2.79 2.92 3m8fA1 ASN 42 HD21 -0.02 0.02 0.06 -0.04 7.03 7.05 3m8fA1 ASN 42 HD22 -0.03 0.07 0.17 -0.04 7.74 7.91 3m8fA1 LYS 43 H 0.04 0.25 0.19 -0.55 8.42 8.34 3m8fA1 LYS 43 HA -0.31 0.14 0.40 -0.75 4.32 3.78 3m8fA1 LYS 43 HB2 -0.50 -0.03 0.15 -0.04 1.87 1.44 3m8fA1 LYS 43 HB3 -1.43 0.04 0.05 -0.04 1.79 0.42 3m8fA1 LYS 43 HG2 -0.49 0.06 0.04 -0.04 1.46 1.02 3m8fA1 LYS 43 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 3m8fA1 LYS 43 HD2 0.22 0.03 0.04 -0.04 1.69 1.94 3m8fA1 LYS 43 HD3 -0.11 -0.03 0.07 -0.04 1.68 1.57 3m8fA1 LYS 43 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.82 3m8fA1 LYS 43 HE3 -0.15 0.03 -0.02 -0.04 2.99 2.81 3m8fA1 THR 44 H -0.06 0.08 -0.09 -0.55 8.28 7.66 3m8fA1 THR 44 HA 0.19 0.10 0.37 -0.75 4.39 4.30 3m8fA1 THR 44 HB 0.03 -0.06 0.08 -0.04 4.32 4.32 3m8fA1 THR 44 HG23 0.06 0.03 -0.13 -0.04 1.22 1.14 3m8fA1 ALA 45 H -0.04 0.03 -0.18 -0.55 8.40 7.67 3m8fA1 ALA 45 HA -0.03 0.08 0.35 -0.75 4.34 3.98 3m8fA1 ALA 45 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 3m8fA1 VAL 46 H -0.14 0.38 -0.16 -0.55 8.24 7.76 3m8fA1 VAL 46 HA -0.22 0.06 0.42 -0.75 4.13 3.63 3m8fA1 VAL 46 HB -0.22 0.09 0.10 -0.04 2.12 2.05 3m8fA1 VAL 46 HG13 -0.26 0.00 -0.10 -0.04 0.97 0.57 3m8fA1 VAL 46 HG23 -0.40 0.05 -0.04 -0.04 0.95 0.52 3m8fA1 ALA 47 H -0.05 0.47 -0.18 -0.55 8.40 8.09 3m8fA1 ALA 47 HA 0.02 -0.05 0.25 -0.75 4.34 3.82 3m8fA1 ALA 47 HB3 0.22 0.02 0.14 -0.04 1.41 1.75 3m8fA1 GLU 48 H -0.02 0.21 -0.68 -0.55 8.60 7.55 3m8fA1 GLU 48 HA -0.01 0.05 0.55 -0.75 4.29 4.12 3m8fA1 GLU 48 HB2 -0.03 0.11 0.16 -0.04 2.09 2.30 3m8fA1 GLU 48 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 3m8fA1 GLU 48 HG2 0.00 -0.05 -0.03 -0.04 2.34 2.22 3m8fA1 GLU 48 HG3 0.02 0.20 -0.02 -0.04 2.34 2.49 3m8fA1 MET 49 H -0.07 0.45 0.13 -0.55 8.47 8.43 3m8fA1 MET 49 HA -0.05 -0.04 0.37 -0.75 4.52 4.04 3m8fA1 MET 49 HB2 -0.12 0.08 0.22 -0.04 2.15 2.29 3m8fA1 MET 49 HB3 -0.11 -0.01 -0.08 -0.04 2.03 1.79 3m8fA1 MET 49 HG2 -0.09 0.02 0.03 -0.04 2.63 2.55 3m8fA1 MET 49 HG3 -0.07 -0.06 0.08 -0.04 2.56 2.47 3m8fA1 MET 49 HE3 -0.07 -0.04 -0.01 -0.04 2.10 1.93 3m8fA1 ILE 50 H -0.05 0.33 -0.55 -0.55 8.25 7.43 3m8fA1 ILE 50 HA -0.04 0.08 0.68 -0.75 4.18 4.15 3m8fA1 ILE 50 HB -0.06 0.04 -0.06 -0.04 1.89 1.77 3m8fA1 ILE 50 HG12 -0.07 -0.04 -0.19 -0.04 1.49 1.16 3m8fA1 ILE 50 HG13 -0.09 0.00 -0.37 -0.04 1.21 0.71 3m8fA1 ILE 50 HG23 -0.03 -0.04 -0.36 -0.04 0.93 0.46 3m8fA1 ILE 50 HD13 -0.13 0.06 -0.29 -0.04 0.88 0.48 3m8fA1 GLN 51 H -0.01 0.15 0.06 -0.55 8.47 8.12 3m8fA1 GLN 51 HA -0.01 0.20 0.89 -0.75 4.36 4.69 3m8fA1 GLN 51 HB2 -0.00 -0.06 0.09 -0.04 2.15 2.14 3m8fA1 GLN 51 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3m8fA1 GLN 51 HG2 -0.01 0.08 0.08 -0.04 2.40 2.51 3m8fA1 GLN 51 HG3 -0.00 -0.03 0.16 -0.04 2.39 2.47 3m8fA1 GLN 51 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 3m8fA1 GLN 51 HE22 -0.00 0.02 0.04 -0.04 7.69 7.71 3m8fA1 LEU 52 H -0.00 0.63 0.06 -0.55 8.37 8.52 3m8fA1 LEU 52 HA 0.01 0.03 0.25 -0.75 4.35 3.89 3m8fA1 LEU 52 HB2 0.00 0.03 -0.28 -0.04 1.64 1.35 3m8fA1 LEU 52 HB3 0.01 -0.04 -0.14 -0.04 1.64 1.43 3m8fA1 LEU 52 HG 0.02 -0.01 0.12 -0.04 1.64 1.73 3m8fA1 LEU 52 HD13 0.02 0.09 -0.09 -0.04 0.93 0.91 3m8fA1 LEU 52 HD23 0.04 -0.03 -0.05 -0.04 0.89 0.81 3m8fA1 SER 53 H 0.01 0.13 0.08 -0.55 8.46 8.14 3m8fA1 SER 53 HA -0.01 0.05 0.45 -0.75 4.49 4.23 3m8fA1 SER 53 HB2 0.00 0.10 0.15 -0.04 3.95 4.16 3m8fA1 SER 53 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 3m8fA1 LYS 54 H -0.02 0.15 0.27 -0.55 8.42 8.26 3m8fA1 LYS 54 HA 0.04 0.14 0.48 -0.75 4.32 4.22 3m8fA1 LYS 54 HB2 -0.05 0.08 0.20 -0.04 1.87 2.06 3m8fA1 LYS 54 HB3 -0.15 -0.01 0.11 -0.04 1.79 1.70 3m8fA1 LYS 54 HG2 -0.46 -0.08 -0.07 -0.04 1.46 0.81 3m8fA1 LYS 54 HG3 0.05 0.07 0.07 -0.04 1.46 1.61 3m8fA1 LYS 54 HD2 -0.10 0.04 0.02 -0.04 1.69 1.61 3m8fA1 LYS 54 HD3 -0.32 -0.02 -0.03 -0.04 1.68 1.27 3m8fA1 LYS 54 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 3m8fA1 LYS 54 HE3 -0.09 -0.06 -0.03 -0.04 2.99 2.77 3m8fA1 PRO 55 HA -0.09 0.07 0.51 -0.51 4.44 4.42 3m8fA1 PRO 55 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.25 3m8fA1 PRO 55 HB3 -0.02 0.07 0.04 -0.04 2.02 2.07 3m8fA1 PRO 55 HG2 -0.04 0.06 0.04 -0.04 2.03 2.06 3m8fA1 PRO 55 HG3 -0.09 0.08 0.06 -0.04 2.03 2.04 3m8fA1 PRO 55 HD2 -0.04 -0.03 -0.08 -0.04 3.68 3.49 3m8fA1 PRO 55 HD3 -0.11 0.14 0.08 -0.04 3.65 3.72 3m8fA1 THR 56 H 0.03 0.19 -0.15 -0.55 8.28 7.81 3m8fA1 THR 56 HA 0.09 0.02 0.32 -0.75 4.39 4.06 3m8fA1 THR 56 HB 0.08 -0.01 -0.03 -0.04 4.32 4.32 3m8fA1 THR 56 HG23 0.05 -0.00 0.03 -0.04 1.22 1.26 3m8fA1 VAL 57 H 0.06 0.54 -0.21 -0.55 8.24 8.09 3m8fA1 VAL 57 HA -0.03 0.01 0.39 -0.75 4.13 3.75 3m8fA1 VAL 57 HB 0.12 0.08 0.04 -0.04 2.12 2.32 3m8fA1 VAL 57 HG13 -0.08 0.00 -0.16 -0.04 0.97 0.70 3m8fA1 VAL 57 HG23 0.01 0.08 -0.20 -0.04 0.95 0.80 3m8fA1 PHE 58 H 0.32 0.60 -0.12 -0.55 8.34 8.59 3m8fA1 PHE 58 HA -0.07 0.00 0.55 -0.75 4.62 4.35 3m8fA1 PHE 58 HB2 -0.01 0.16 0.24 -0.04 3.15 3.50 3m8fA1 PHE 58 HB3 -0.01 -0.05 0.01 -0.04 3.06 2.97 3m8fA1 PHE 58 HD2 -0.02 0.05 0.00 -0.04 7.28 7.27 3m8fA1 PHE 58 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 3m8fA1 PHE 58 HZ -0.01 -0.05 -0.09 -0.04 7.32 7.13 3m8fA1 ALA 59 H 0.16 0.66 -0.02 -0.55 8.40 8.65 3m8fA1 ALA 59 HA 0.14 -0.01 0.39 -0.75 4.34 4.11 3m8fA1 ALA 59 HB3 0.15 0.02 0.08 -0.04 1.41 1.62 3m8fA1 THR 60 H 0.03 0.45 -0.32 -0.55 8.28 7.90 3m8fA1 THR 60 HA 0.06 -0.00 0.44 -0.75 4.39 4.13 3m8fA1 THR 60 HB -0.21 0.11 0.11 -0.04 4.32 4.28 3m8fA1 THR 60 HG23 -0.91 -0.00 -0.18 -0.04 1.22 0.09 3m8fA1 VAL 61 H -0.26 0.60 -0.03 -0.55 8.24 7.99 3m8fA1 VAL 61 HA -0.44 0.01 0.43 -0.75 4.13 3.37 3m8fA1 VAL 61 HB -0.33 0.11 0.18 -0.04 2.12 2.04 3m8fA1 VAL 61 HG13 -0.64 -0.03 -0.13 -0.04 0.97 0.13 3m8fA1 VAL 61 HG23 -0.31 0.05 0.05 -0.04 0.95 0.70 3m8fA1 ASN 62 H -0.05 0.55 -0.32 -0.55 8.53 8.16 3m8fA1 ASN 62 HA 0.02 -0.01 0.37 -0.75 4.76 4.39 3m8fA1 ASN 62 HB2 0.13 0.14 0.16 -0.04 2.88 3.28 3m8fA1 ASN 62 HB3 0.13 -0.06 0.02 -0.04 2.79 2.85 3m8fA1 ASN 62 HD21 0.13 -0.09 -0.14 -0.04 7.03 6.89 3m8fA1 ASN 62 HD22 0.12 -0.05 -0.11 -0.04 7.74 7.66 3m8fA1 TRP 63 H 0.32 0.50 -0.01 -0.55 7.97 8.23 3m8fA1 TRP 63 HA 0.05 0.01 0.47 -0.75 4.62 4.39 3m8fA1 TRP 63 HB2 0.04 -0.03 0.10 -0.04 3.23 3.30 3m8fA1 TRP 63 HB3 0.10 0.13 0.18 -0.04 3.23 3.60 3m8fA1 TRP 63 HD1 -0.12 -0.12 -0.35 -0.04 7.22 6.58 3m8fA1 TRP 63 HE1 0.00 -0.02 -0.10 -0.04 10.20 10.04 3m8fA1 TRP 63 HE3 0.13 0.08 -0.01 -0.04 7.59 7.75 3m8fA1 TRP 63 HZ2 0.23 -0.01 -0.04 -0.04 7.44 7.57 3m8fA1 TRP 63 HZ3 0.14 -0.03 -0.05 -0.04 7.13 7.14 3m8fA1 TRP 63 HH2 0.23 -0.08 -0.02 -0.04 7.19 7.29 3m8fA1 PHE 64 H -0.18 0.66 -0.14 -0.55 8.34 8.12 3m8fA1 PHE 64 HA -0.38 -0.06 0.39 -0.75 4.62 3.82 3m8fA1 PHE 64 HB2 -0.33 0.22 0.15 -0.04 3.15 3.15 3m8fA1 PHE 64 HB3 -0.16 -0.09 -0.08 -0.04 3.06 2.69 3m8fA1 PHE 64 HD2 -1.06 0.02 -0.04 -0.04 7.28 6.16 3m8fA1 PHE 64 HE2 -0.63 -0.05 -0.06 -0.04 7.38 6.61 3m8fA1 PHE 64 HZ -0.11 0.10 -0.04 -0.04 7.32 7.23 3m8fA1 TYR 65 H 0.15 0.48 -0.37 -0.55 8.29 8.00 3m8fA1 TYR 65 HA 0.01 0.09 0.54 -0.75 4.56 4.44 3m8fA1 TYR 65 HB2 -0.04 -0.01 0.11 -0.04 3.06 3.09 3m8fA1 TYR 65 HB3 0.02 0.25 0.29 -0.04 2.98 3.50 3m8fA1 TYR 65 HD2 0.08 0.13 0.06 -0.04 7.15 7.38 3m8fA1 TYR 65 HE2 0.06 -0.07 0.02 -0.04 6.85 6.82 3m8fA1 CYS 66 H 0.10 0.33 0.12 -0.55 8.50 8.50 3m8fA1 CYS 66 HA -0.22 -0.02 0.45 -0.75 4.58 4.04 3m8fA1 CYS 66 HB2 0.13 0.05 0.29 -0.04 2.97 3.41 3m8fA1 CYS 66 HB3 0.02 -0.00 0.04 -0.04 2.97 2.98 3m8fA1 ALA 67 H -0.03 0.83 -0.07 -0.55 8.40 8.58 3m8fA1 ALA 67 HA -0.21 -0.02 0.27 -0.75 4.34 3.62 3m8fA1 ALA 67 HB3 -0.63 -0.03 0.04 -0.04 1.41 0.74 3m8fA1 GLY 68 H -0.25 0.55 -0.49 -0.55 8.43 7.69 3m8fA1 GLY 68 HA2 -0.12 0.08 0.32 -0.51 4.01 3.77 3m8fA1 GLY 68 HA3 -0.10 0.06 0.79 -0.51 4.01 4.26 3m8fA1 TYR 69 H -0.16 0.75 0.23 -0.55 8.29 8.55 3m8fA1 TYR 69 HA -0.09 -0.06 0.51 -0.75 4.56 4.16 3m8fA1 TYR 69 HB2 -0.24 0.09 0.14 -0.04 3.06 3.01 3m8fA1 TYR 69 HB3 -0.23 -0.05 0.03 -0.04 2.98 2.69 3m8fA1 TYR 69 HD2 -0.78 -0.02 -0.24 -0.04 7.15 6.07 3m8fA1 TYR 69 HE2 -0.02 -0.00 -0.11 -0.04 6.85 6.68 3m8fA1 ILE 70 H 0.09 0.36 -0.04 -0.55 8.25 8.11 3m8fA1 ILE 70 HA -0.05 0.10 1.15 -0.75 4.18 4.63 3m8fA1 ILE 70 HB -0.07 0.11 -0.09 -0.04 1.89 1.80 3m8fA1 ILE 70 HG12 0.12 -0.10 -0.37 -0.04 1.49 1.10 3m8fA1 ILE 70 HG13 0.19 -0.01 -0.07 -0.04 1.21 1.28 3m8fA1 ILE 70 HG23 -0.36 -0.03 -0.29 -0.04 0.93 0.22 3m8fA1 ILE 70 HD13 -0.20 0.05 -0.08 -0.04 0.88 0.60 3m8fA1 ASP 71 H 0.04 0.29 0.04 -0.55 8.40 8.22 3m8fA1 ASP 71 HA 0.17 0.09 0.68 -0.75 4.63 4.82 3m8fA1 ASP 71 HB2 0.05 -0.03 -0.04 -0.04 2.71 2.65 3m8fA1 ASP 71 HB3 0.06 0.05 -0.00 -0.04 2.70 2.77 3m8fA1 GLU 72 H 0.19 0.17 0.19 -0.55 8.60 8.60 3m8fA1 GLU 72 HA -0.16 0.28 1.00 -0.75 4.29 4.65 3m8fA1 GLU 72 HB2 -0.11 0.03 -0.05 -0.04 2.09 1.91 3m8fA1 GLU 72 HB3 -0.08 -0.01 0.08 -0.04 1.99 1.94 3m8fA1 GLU 72 HG2 -0.27 -0.01 -0.28 -0.04 2.34 1.74 3m8fA1 GLU 72 HG3 -0.80 -0.03 -0.12 -0.04 2.34 1.35 3m8fA1 THR 73 H -0.21 0.67 0.30 -0.55 8.28 8.49 3m8fA1 THR 73 HA -0.06 0.13 0.83 -0.75 4.39 4.54 3m8fA1 THR 73 HB -0.06 -0.01 0.01 -0.04 4.32 4.22 3m8fA1 THR 73 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 3m8fA1 ARG 74 H -0.06 0.17 0.10 -0.55 8.46 8.12 3m8fA1 ARG 74 HA -0.09 0.09 0.50 -0.75 4.34 4.09 3m8fA1 ARG 74 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.92 3m8fA1 ARG 74 HB3 -0.03 0.01 0.04 -0.04 1.80 1.78 3m8fA1 ARG 74 HG2 -0.03 0.01 -0.06 -0.04 1.67 1.55 3m8fA1 ARG 74 HG3 -0.05 0.10 -0.15 -0.04 1.67 1.53 3m8fA1 ARG 74 HD2 -0.08 -0.05 -0.13 -0.04 3.22 2.92 3m8fA1 ARG 74 HD3 -0.05 -0.02 -0.06 -0.04 3.22 3.05 3m8fA1 VAL 75 H -0.07 0.65 0.24 -0.55 8.24 8.52 3m8fA1 VAL 75 HA -0.03 0.16 0.97 -0.75 4.13 4.47 3m8fA1 VAL 75 HB -0.05 -0.04 0.10 -0.04 2.12 2.09 3m8fA1 VAL 75 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 3m8fA1 VAL 75 HG23 -0.05 0.05 -0.22 -0.04 0.95 0.69 3m8fA1 GLY 76 H -0.02 0.19 0.04 -0.55 8.43 8.09 3m8fA1 GLY 76 HA2 -0.01 0.05 0.35 -0.51 4.01 3.88 3m8fA1 GLY 76 HA3 -0.02 -0.01 0.49 -0.51 4.01 3.97 3m8fA1 ARG 77 H -0.02 0.10 0.39 -0.55 8.46 8.38 3m8fA1 ARG 77 HA -0.01 0.17 0.65 -0.75 4.34 4.38 3m8fA1 ARG 77 HB2 -0.01 -0.04 0.10 -0.04 1.90 1.91 3m8fA1 ARG 77 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.80 3m8fA1 ARG 77 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3m8fA1 ARG 77 HG3 -0.01 0.03 0.06 -0.04 1.67 1.72 3m8fA1 ARG 77 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 3m8fA1 ARG 77 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 3m8fA1 SER 78 H -0.03 0.25 0.20 -0.55 8.46 8.34 3m8fA1 SER 78 HA -0.03 0.21 0.82 -0.75 4.49 4.74 3m8fA1 SER 78 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 3m8fA1 SER 78 HB3 -0.02 -0.02 0.05 -0.04 3.93 3.90 3m8fA1 LYS 79 H -0.07 0.12 0.19 -0.55 8.42 8.10 3m8fA1 LYS 79 HA -0.19 0.22 0.95 -0.75 4.32 4.54 3m8fA1 LYS 79 HB2 -0.48 0.03 -0.06 -0.04 1.87 1.33 3m8fA1 LYS 79 HB3 -0.18 0.05 -0.02 -0.04 1.79 1.59 3m8fA1 LYS 79 HG2 -0.06 -0.03 0.13 -0.04 1.46 1.45 3m8fA1 LYS 79 HG3 -0.04 -0.08 0.11 -0.04 1.46 1.41 3m8fA1 LYS 79 HD2 0.04 0.00 -0.01 -0.04 1.69 1.67 3m8fA1 LYS 79 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.57 3m8fA1 LYS 79 HE2 0.01 0.03 -0.00 -0.04 2.99 2.98 3m8fA1 LYS 79 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 3m8fA1 ILE 80 H -0.30 0.58 0.30 -0.55 8.25 8.28 3m8fA1 ILE 80 HA -0.17 0.09 0.88 -0.75 4.18 4.23 3m8fA1 ILE 80 HB -0.10 0.06 0.05 -0.04 1.89 1.86 3m8fA1 ILE 80 HG12 -0.10 -0.05 -0.33 -0.04 1.49 0.97 3m8fA1 ILE 80 HG13 -0.06 0.02 -0.10 -0.04 1.21 1.03 3m8fA1 ILE 80 HG23 -0.01 -0.01 -0.23 -0.04 0.93 0.63 3m8fA1 ILE 80 HD13 -0.04 -0.00 -0.16 -0.04 0.88 0.64 3m8fA1 TYR 81 H 0.12 0.95 0.43 -0.55 8.29 9.25 3m8fA1 TYR 81 HA 0.02 0.32 1.05 -0.75 4.56 5.19 3m8fA1 TYR 81 HB2 0.26 0.02 0.10 -0.04 3.06 3.39 3m8fA1 TYR 81 HB3 0.05 0.06 -0.04 -0.04 2.98 3.00 3m8fA1 TYR 81 HD2 -0.04 0.09 -0.14 -0.04 7.15 7.02 3m8fA1 TYR 81 HE2 -0.28 -0.07 -0.06 -0.04 6.85 6.40 3m8fA1 THR 82 H 0.09 0.63 0.31 -0.55 8.28 8.76 3m8fA1 THR 82 HA 0.12 0.25 0.76 -0.75 4.39 4.76 3m8fA1 THR 82 HB 0.03 0.01 0.06 -0.04 4.32 4.38 3m8fA1 THR 82 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 3m8fA1 LEU 83 H -0.06 0.15 0.14 -0.55 8.37 8.05 3m8fA1 LEU 83 HA -0.20 0.17 0.81 -0.75 4.35 4.38 3m8fA1 LEU 83 HB2 -0.03 -0.03 0.13 -0.04 1.64 1.66 3m8fA1 LEU 83 HB3 -0.06 -0.08 0.09 -0.04 1.64 1.55 3m8fA1 LEU 83 HG -0.21 0.00 0.05 -0.04 1.64 1.44 3m8fA1 LEU 83 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 3m8fA1 LEU 83 HD23 -0.19 0.02 -0.03 -0.04 0.89 0.65 3m8fA1 SER 84 H -0.01 0.72 0.36 -0.55 8.46 8.98 3m8fA1 SER 84 HA 0.02 0.14 0.63 -0.75 4.49 4.52 3m8fA1 SER 84 HB2 0.03 -0.10 0.22 -0.04 3.95 4.07 3m8fA1 SER 84 HB3 0.04 0.09 -0.09 -0.04 3.93 3.92 3m8fA1 ASP 85 H 0.02 0.22 0.18 -0.55 8.40 8.27 3m8fA1 ASP 85 HA 0.01 0.13 0.50 -0.75 4.63 4.52 3m8fA1 ASP 85 HB2 0.02 0.01 0.08 -0.04 2.71 2.78 3m8fA1 ASP 85 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 3m8fA1 LEU 86 H 0.03 0.10 -0.13 -0.55 8.37 7.82 3m8fA1 LEU 86 HA 0.01 0.07 0.52 -0.75 4.35 4.20 3m8fA1 LEU 86 HB2 0.06 0.01 0.11 -0.04 1.64 1.79 3m8fA1 LEU 86 HB3 0.10 0.17 0.14 -0.04 1.64 2.00 3m8fA1 LEU 86 HG 0.11 -0.04 -0.21 -0.04 1.64 1.45 3m8fA1 LEU 86 HD13 0.06 -0.02 0.03 -0.04 0.93 0.95 3m8fA1 LEU 86 HD23 0.22 0.04 -0.09 -0.04 0.89 1.02 3m8fA1 GLY 87 H 0.02 0.12 -0.01 -0.55 8.43 8.01 3m8fA1 GLY 87 HA2 -0.14 0.00 0.46 -0.51 4.01 3.82 3m8fA1 GLY 87 HA3 -0.05 0.19 0.45 -0.51 4.01 4.08 3m8fA1 VAL 88 H -0.01 0.55 -0.27 -0.55 8.24 7.95 3m8fA1 VAL 88 HA 0.01 0.04 0.40 -0.75 4.13 3.83 3m8fA1 VAL 88 HB 0.00 0.12 0.09 -0.04 2.12 2.29 3m8fA1 VAL 88 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3m8fA1 VAL 88 HG23 0.01 0.06 -0.00 -0.04 0.95 0.97 3m8fA1 GLU 89 H -0.02 0.34 -0.30 -0.55 8.60 8.07 3m8fA1 GLU 89 HA -0.02 0.04 0.39 -0.75 4.29 3.95 3m8fA1 GLU 89 HB2 -0.02 0.09 0.28 -0.04 2.09 2.39 3m8fA1 GLU 89 HB3 -0.04 -0.09 -0.02 -0.04 1.99 1.81 3m8fA1 GLU 89 HG2 -0.01 0.05 0.06 -0.04 2.34 2.40 3m8fA1 GLU 89 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3m8fA1 ILE 90 H -0.08 0.62 -0.09 -0.55 8.25 8.15 3m8fA1 ILE 90 HA -0.17 -0.04 0.47 -0.75 4.18 3.69 3m8fA1 ILE 90 HB -0.12 0.15 0.10 -0.04 1.89 1.98 3m8fA1 ILE 90 HG12 -0.20 -0.11 -0.01 -0.04 1.49 1.13 3m8fA1 ILE 90 HG13 -0.15 0.35 0.11 -0.04 1.21 1.47 3m8fA1 ILE 90 HG23 -0.13 -0.03 -0.06 -0.04 0.93 0.67 3m8fA1 ILE 90 HD13 -0.65 -0.03 -0.12 -0.04 0.88 0.04 3m8fA1 VAL 91 H 0.02 0.56 -0.12 -0.55 8.24 8.15 3m8fA1 VAL 91 HA 0.34 0.00 0.46 -0.75 4.13 4.17 3m8fA1 VAL 91 HB 0.05 0.12 0.16 -0.04 2.12 2.42 3m8fA1 VAL 91 HG13 0.08 -0.00 -0.12 -0.04 0.97 0.89 3m8fA1 VAL 91 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 3m8fA1 GLU 92 H 0.01 0.47 -0.29 -0.55 8.60 8.24 3m8fA1 GLU 92 HA 0.03 0.01 0.37 -0.75 4.29 3.94 3m8fA1 GLU 92 HB2 -0.02 0.12 0.23 -0.04 2.09 2.38 3m8fA1 GLU 92 HB3 -0.01 -0.07 0.02 -0.04 1.99 1.89 3m8fA1 GLU 92 HG2 0.01 0.10 0.03 -0.04 2.34 2.44 3m8fA1 GLU 92 HG3 0.00 -0.06 -0.02 -0.04 2.34 2.22 3m8fA1 CYS 93 H -0.11 0.37 -0.29 -0.55 8.50 7.93 3m8fA1 CYS 93 HA -0.09 0.03 0.61 -0.75 4.58 4.37 3m8fA1 CYS 93 HB2 -0.46 0.25 0.20 -0.04 2.97 2.92 3m8fA1 CYS 93 HB3 -0.32 -0.02 -0.04 -0.04 2.97 2.55 3m8fA1 PHE 94 H -0.23 0.42 -0.00 -0.55 8.34 7.98 3m8fA1 PHE 94 HA 0.06 -0.01 0.37 -0.75 4.62 4.28 3m8fA1 PHE 94 HB2 0.08 0.14 0.20 -0.04 3.15 3.54 3m8fA1 PHE 94 HB3 0.17 -0.00 0.02 -0.04 3.06 3.21 3m8fA1 PHE 94 HD2 0.08 -0.02 -0.03 -0.04 7.28 7.26 3m8fA1 PHE 94 HE2 0.06 -0.03 -0.04 -0.04 7.38 7.33 3m8fA1 PHE 94 HZ 0.16 -0.07 -0.03 -0.04 7.32 7.34 3m8fA1 LYS 95 H 0.15 0.81 -0.08 -0.55 8.42 8.75 3m8fA1 LYS 95 HA 0.10 0.02 0.40 -0.75 4.32 4.09 3m8fA1 LYS 95 HB2 0.07 0.10 0.04 -0.04 1.87 2.04 3m8fA1 LYS 95 HB3 0.05 0.06 0.04 -0.04 1.79 1.89 3m8fA1 LYS 95 HG2 0.05 -0.02 0.05 -0.04 1.46 1.50 3m8fA1 LYS 95 HG3 0.05 0.02 0.01 -0.04 1.46 1.50 3m8fA1 LYS 95 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 3m8fA1 LYS 95 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.61 3m8fA1 LYS 95 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 3m8fA1 LYS 95 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 3m8fA1 GLN 96 H 0.04 0.41 -0.30 -0.55 8.47 8.07 3m8fA1 GLN 96 HA 0.03 0.03 0.52 -0.75 4.36 4.18 3m8fA1 GLN 96 HB2 -0.00 0.12 0.20 -0.04 2.15 2.42 3m8fA1 GLN 96 HB3 0.00 -0.10 0.04 -0.04 2.02 1.93 3m8fA1 GLN 96 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 3m8fA1 GLN 96 HG3 0.01 0.18 0.12 -0.04 2.39 2.65 3m8fA1 GLN 96 HE21 -0.01 -0.06 -0.00 -0.04 6.97 6.86 3m8fA1 GLN 96 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3m8fA1 LYS 97 H 0.05 0.61 -0.02 -0.55 8.42 8.51 3m8fA1 LYS 97 HA 0.03 -0.02 0.49 -0.75 4.32 4.07 3m8fA1 LYS 97 HB2 0.11 0.04 0.06 -0.04 1.87 2.04 3m8fA1 LYS 97 HB3 0.07 -0.01 -0.04 -0.04 1.79 1.77 3m8fA1 LYS 97 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3m8fA1 LYS 97 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.36 3m8fA1 LYS 97 HD2 -0.10 -0.02 -0.24 -0.04 1.69 1.29 3m8fA1 LYS 97 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 3m8fA1 LYS 97 HE2 -0.04 -0.02 -0.05 -0.04 2.99 2.85 3m8fA1 LYS 97 HE3 -0.10 -0.06 -0.06 -0.04 2.99 2.73 3m8fA1 ALA 98 H 0.10 0.57 -0.11 -0.55 8.40 8.42 3m8fA1 ALA 98 HA 0.05 0.03 0.50 -0.75 4.34 4.16 3m8fA1 ALA 98 HB3 0.08 0.00 0.06 -0.04 1.41 1.51 3m8fA1 MET 99 H 0.05 0.24 -0.29 -0.55 8.47 7.92 3m8fA1 MET 99 HA 0.03 -0.03 0.37 -0.75 4.52 4.14 3m8fA1 MET 99 HB2 0.03 0.14 0.26 -0.04 2.15 2.54 3m8fA1 MET 99 HB3 0.02 -0.08 -0.00 -0.04 2.03 1.92 3m8fA1 MET 99 HG2 0.03 0.37 0.13 -0.04 2.63 3.12 3m8fA1 MET 99 HG3 0.02 -0.11 0.03 -0.04 2.56 2.45 3m8fA1 MET 99 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 3m8fA1 GLU 100 H 0.02 0.44 -0.11 -0.55 8.60 8.40 3m8fA1 GLU 100 HA 0.01 0.05 0.27 -0.75 4.29 3.86 3m8fA1 GLU 100 HB2 0.01 0.08 0.09 -0.04 2.09 2.23 3m8fA1 GLU 100 HB3 0.01 -0.06 0.06 -0.04 1.99 1.96 3m8fA1 GLU 100 HG2 0.01 -0.05 -0.01 -0.04 2.34 2.26 3m8fA1 GLU 100 HG3 0.01 0.03 0.04 -0.04 2.34 2.39