============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 9 0.840 9.670 21.590 -18.884 -99.200 -91.000 HIS 12 0.900 20.858 18.543 -17.082 -99.200 -91.000 TYR 25 0.840 4.062 18.293 -21.406 -99.200 -91.000 PHE 29 1.000 -1.725 19.829 -29.068 -99.200 -91.000 HIS 30 0.900 -9.700 17.364 -30.899 -99.200 -91.000 HIS 33 0.900 -4.430 17.513 -37.717 -99.200 -91.000 PHE 55 1.000 -5.408 9.566 -27.151 -99.200 -91.000 TRP 59 1.040 -11.304 11.019 -24.615 -99.200 -91.000 TRP6 59 1.020 -10.737 8.956 -25.629 -99.200 -91.000 PHE 61 1.000 -4.804 14.585 -30.150 -99.200 -91.000 TYR 62 0.840 0.714 13.617 -23.530 -99.200 -91.000 HIS 66 0.900 14.822 17.095 -26.731 -99.200 -91.000 PHE 69 1.000 18.943 26.438 -22.811 -99.200 -91.000 TYR 77 0.840 18.008 30.357 -25.560 -99.200 -91.000 HIS 83 0.900 -4.593 23.838 -32.039 -99.200 -91.000 TYR 93 0.840 9.736 35.968 -25.120 -99.200 -91.000 TRP 94 1.040 14.285 29.211 -19.509 -99.200 -91.000 TRP6 94 1.020 16.588 29.678 -19.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g08B1 GLN 2 HA 0.27 0.04 0.18 -0.75 4.36 4.10 3g08B1 GLN 2 HB2 0.11 -0.04 -0.00 -0.04 2.15 2.17 3g08B1 GLN 2 HB3 0.19 0.00 -0.01 -0.04 2.02 2.16 3g08B1 GLN 2 HG2 0.10 -0.01 0.06 -0.04 2.40 2.50 3g08B1 GLN 2 HG3 0.09 -0.04 0.03 -0.04 2.39 2.42 3g08B1 GLN 2 HE21 -0.00 0.14 -0.16 -0.04 6.97 6.91 3g08B1 GLN 2 HE22 -0.00 -0.06 -0.07 -0.04 7.69 7.52 3g08B1 LYS 3 H 0.29 0.59 0.33 -0.55 8.42 9.07 3g08B1 LYS 3 HA 0.11 0.13 0.90 -0.75 4.32 4.71 3g08B1 LYS 3 HB2 0.18 -0.17 -0.04 -0.04 1.87 1.80 3g08B1 LYS 3 HB3 0.10 0.18 0.08 -0.04 1.79 2.11 3g08B1 LYS 3 HG2 0.06 0.06 -0.07 -0.04 1.46 1.47 3g08B1 LYS 3 HG3 0.10 -0.03 -0.36 -0.04 1.46 1.13 3g08B1 LYS 3 HD2 0.06 -0.05 -0.22 -0.04 1.69 1.45 3g08B1 LYS 3 HD3 0.05 0.01 -0.10 -0.04 1.68 1.60 3g08B1 LYS 3 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 3g08B1 LYS 3 HE3 -0.04 0.01 -0.10 -0.04 2.99 2.82 3g08B1 THR 4 H 0.08 0.12 0.15 -0.55 8.28 8.08 3g08B1 THR 4 HA 0.06 0.04 0.41 -0.75 4.39 4.15 3g08B1 THR 4 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 3g08B1 THR 4 HG23 0.04 0.04 -0.13 -0.04 1.22 1.12 3g08B1 PRO 5 HA 0.11 0.27 0.35 -0.51 4.44 4.65 3g08B1 PRO 5 HB2 -0.11 0.00 -0.17 -0.04 2.28 1.97 3g08B1 PRO 5 HB3 -0.33 -0.00 -0.05 -0.04 2.02 1.61 3g08B1 PRO 5 HG2 -0.07 0.00 -0.01 -0.04 2.03 1.92 3g08B1 PRO 5 HG3 -0.21 -0.01 -0.08 -0.04 2.03 1.69 3g08B1 PRO 5 HD2 -0.02 0.04 0.13 -0.04 3.68 3.79 3g08B1 PRO 5 HD3 -0.46 0.14 0.15 -0.04 3.65 3.44 3g08B1 GLN 6 H 0.07 0.61 0.32 -0.55 8.47 8.92 3g08B1 GLN 6 HA 0.03 0.13 0.79 -0.75 4.36 4.55 3g08B1 GLN 6 HB2 0.02 -0.09 0.03 -0.04 2.15 2.06 3g08B1 GLN 6 HB3 0.03 -0.02 0.01 -0.04 2.02 2.01 3g08B1 GLN 6 HG2 0.04 0.12 -0.05 -0.04 2.40 2.47 3g08B1 GLN 6 HG3 0.03 -0.06 -0.03 -0.04 2.39 2.28 3g08B1 GLN 6 HE21 0.03 -0.06 -0.15 -0.04 6.97 6.75 3g08B1 GLN 6 HE22 0.04 0.33 -0.22 -0.04 7.69 7.79 3g08B1 ILE 7 H 0.04 0.24 0.12 -0.55 8.25 8.10 3g08B1 ILE 7 HA 0.04 0.30 0.97 -0.75 4.18 4.74 3g08B1 ILE 7 HB 0.04 -0.02 -0.01 -0.04 1.89 1.86 3g08B1 ILE 7 HG12 -0.02 0.01 -0.27 -0.04 1.49 1.17 3g08B1 ILE 7 HG13 -0.00 -0.05 -0.66 -0.04 1.21 0.46 3g08B1 ILE 7 HG23 0.03 -0.01 -0.25 -0.04 0.93 0.66 3g08B1 ILE 7 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 3g08B1 GLN 8 H 0.15 0.60 0.28 -0.55 8.47 8.96 3g08B1 GLN 8 HA 0.16 0.14 0.88 -0.75 4.36 4.79 3g08B1 GLN 8 HB2 0.30 -0.03 0.08 -0.04 2.15 2.46 3g08B1 GLN 8 HB3 0.18 0.03 -0.02 -0.04 2.02 2.17 3g08B1 GLN 8 HG2 0.09 0.05 -0.04 -0.04 2.40 2.46 3g08B1 GLN 8 HG3 0.10 -0.07 -0.53 -0.04 2.39 1.85 3g08B1 GLN 8 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.88 3g08B1 GLN 8 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 3g08B1 VAL 9 H 0.22 0.23 0.14 -0.55 8.24 8.29 3g08B1 VAL 9 HA 0.06 0.41 1.06 -0.75 4.13 4.91 3g08B1 VAL 9 HB 0.22 0.01 -0.05 -0.04 2.12 2.26 3g08B1 VAL 9 HG13 0.01 0.00 -0.17 -0.04 0.97 0.76 3g08B1 VAL 9 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 3g08B1 TYR 10 H -0.28 0.60 0.35 -0.55 8.29 8.40 3g08B1 TYR 10 HA 0.23 0.11 0.82 -0.75 4.56 4.96 3g08B1 TYR 10 HB2 0.06 0.10 -0.00 -0.04 3.06 3.18 3g08B1 TYR 10 HB3 0.10 0.07 -0.15 -0.04 2.98 2.95 3g08B1 TYR 10 HD2 0.02 0.01 -0.47 -0.04 7.15 6.67 3g08B1 TYR 10 HE2 0.01 0.01 -0.13 -0.04 6.85 6.69 3g08B1 SER 11 H 0.29 0.18 0.19 -0.55 8.46 8.57 3g08B1 SER 11 HA -0.19 0.18 1.05 -0.75 4.49 4.77 3g08B1 SER 11 HB2 0.12 -0.02 0.15 -0.04 3.95 4.17 3g08B1 SER 11 HB3 -0.01 -0.07 0.08 -0.04 3.93 3.89 3g08B1 ARG 12 H -0.08 0.57 0.37 -0.55 8.46 8.76 3g08B1 ARG 12 HA -0.10 0.07 0.52 -0.75 4.34 4.08 3g08B1 ARG 12 HB2 -0.20 -0.02 0.10 -0.04 1.90 1.74 3g08B1 ARG 12 HB3 -0.25 -0.13 0.22 -0.04 1.80 1.60 3g08B1 ARG 12 HG2 -0.41 -0.03 -0.03 -0.04 1.67 1.16 3g08B1 ARG 12 HG3 -1.34 0.04 -0.25 -0.04 1.67 0.08 3g08B1 ARG 12 HD2 -0.20 0.04 0.09 -0.04 3.22 3.11 3g08B1 ARG 12 HD3 -0.18 -0.02 -0.01 -0.04 3.22 2.96 3g08B1 HIS 13 H 0.04 0.05 0.01 -0.55 8.41 7.97 3g08B1 HIS 13 HA 0.04 0.20 0.82 -0.75 4.63 4.94 3g08B1 HIS 13 HB2 0.01 -0.01 -0.02 -0.04 3.26 3.20 3g08B1 HIS 13 HB3 0.02 0.09 0.05 -0.04 3.20 3.32 3g08B1 HIS 13 HD2 -0.01 -0.09 0.04 -0.04 6.97 6.86 3g08B1 HIS 13 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 3g08B1 PRO 14 HA 0.14 0.09 0.46 -0.51 4.44 4.61 3g08B1 PRO 14 HB2 0.07 0.02 -0.02 -0.04 2.28 2.31 3g08B1 PRO 14 HB3 0.08 0.04 0.08 -0.04 2.02 2.17 3g08B1 PRO 14 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 3g08B1 PRO 14 HG3 0.08 0.03 0.08 -0.04 2.03 2.18 3g08B1 PRO 14 HD2 0.13 0.08 0.17 -0.04 3.68 4.02 3g08B1 PRO 14 HD3 0.14 0.14 0.20 -0.04 3.65 4.08 3g08B1 PRO 15 HA 0.12 0.08 0.52 -0.51 4.44 4.65 3g08B1 PRO 15 HB2 0.28 -0.01 -0.03 -0.04 2.28 2.47 3g08B1 PRO 15 HB3 0.59 -0.01 0.08 -0.04 2.02 2.64 3g08B1 PRO 15 HG2 0.17 0.04 0.14 -0.04 2.03 2.34 3g08B1 PRO 15 HG3 0.46 0.01 0.12 -0.04 2.03 2.58 3g08B1 PRO 15 HD2 0.16 0.05 0.25 -0.04 3.68 4.10 3g08B1 PRO 15 HD3 0.28 0.19 0.23 -0.04 3.65 4.31 3g08B1 GLU 16 H 0.02 0.31 0.16 -0.55 8.60 8.55 3g08B1 GLU 16 HA 0.04 0.11 0.67 -0.75 4.29 4.36 3g08B1 GLU 16 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 3g08B1 GLU 16 HB3 0.01 0.02 -0.00 -0.04 1.99 1.97 3g08B1 GLU 16 HG2 0.02 0.03 -0.07 -0.04 2.34 2.28 3g08B1 GLU 16 HG3 0.03 0.11 -0.45 -0.04 2.34 1.99 3g08B1 ASN 17 H 0.03 0.12 0.01 -0.55 8.53 8.14 3g08B1 ASN 17 HA 0.03 0.19 0.36 -0.75 4.76 4.59 3g08B1 ASN 17 HB2 0.03 0.01 0.10 -0.04 2.88 2.97 3g08B1 ASN 17 HB3 0.03 -0.03 0.02 -0.04 2.79 2.78 3g08B1 ASN 17 HD21 0.04 0.06 -0.16 -0.04 7.03 6.94 3g08B1 ASN 17 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 3g08B1 GLY 18 H -0.00 0.73 0.29 -0.55 8.43 8.91 3g08B1 GLY 18 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 3g08B1 GLY 18 HA3 -0.00 0.05 0.51 -0.51 4.01 4.06 3g08B1 LYS 19 H -0.05 0.52 -0.21 -0.55 8.42 8.13 3g08B1 LYS 19 HA -0.05 0.16 0.89 -0.75 4.32 4.57 3g08B1 LYS 19 HB2 -0.03 -0.04 -0.08 -0.04 1.87 1.67 3g08B1 LYS 19 HB3 -0.05 0.01 0.10 -0.04 1.79 1.81 3g08B1 LYS 19 HG2 -0.07 0.18 -0.13 -0.04 1.46 1.40 3g08B1 LYS 19 HG3 -0.05 -0.03 0.06 -0.04 1.46 1.39 3g08B1 LYS 19 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3g08B1 LYS 19 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.58 3g08B1 LYS 19 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 3g08B1 LYS 19 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.84 3g08B1 PRO 20 HA -0.14 0.09 0.51 -0.51 4.44 4.39 3g08B1 PRO 20 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 3g08B1 PRO 20 HB3 -0.04 -0.01 0.07 -0.04 2.02 2.00 3g08B1 PRO 20 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 3g08B1 PRO 20 HG3 -0.04 0.02 0.06 -0.04 2.03 2.03 3g08B1 PRO 20 HD2 -0.05 0.06 0.24 -0.04 3.68 3.89 3g08B1 PRO 20 HD3 -0.04 0.29 0.30 -0.04 3.65 4.16 3g08B1 ASN 21 H -0.16 0.60 0.49 -0.55 8.53 8.91 3g08B1 ASN 21 HA 0.11 0.08 0.70 -0.75 4.76 4.89 3g08B1 ASN 21 HB2 -0.25 0.19 -0.21 -0.04 2.88 2.56 3g08B1 ASN 21 HB3 -0.57 -0.04 0.00 -0.04 2.79 2.14 3g08B1 ASN 21 HD21 0.14 0.41 -0.33 -0.04 7.03 7.21 3g08B1 ASN 21 HD22 -0.02 -0.04 -0.12 -0.04 7.74 7.52 3g08B1 ILE 22 H 0.14 0.14 0.25 -0.55 8.25 8.23 3g08B1 ILE 22 HA 0.14 0.28 0.95 -0.75 4.18 4.79 3g08B1 ILE 22 HB -0.04 -0.07 0.11 -0.04 1.89 1.84 3g08B1 ILE 22 HG12 0.10 0.01 -0.06 -0.04 1.49 1.50 3g08B1 ILE 22 HG13 0.09 -0.02 -0.47 -0.04 1.21 0.77 3g08B1 ILE 22 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.65 3g08B1 ILE 22 HD13 0.03 0.00 -0.08 -0.04 0.88 0.79 3g08B1 LEU 23 H -0.24 0.68 0.28 -0.55 8.37 8.55 3g08B1 LEU 23 HA -0.59 0.16 1.01 -0.75 4.35 4.17 3g08B1 LEU 23 HB2 -2.40 -0.03 -0.04 -0.04 1.64 -0.88 3g08B1 LEU 23 HB3 -0.84 -0.00 0.06 -0.04 1.64 0.82 3g08B1 LEU 23 HG -0.62 0.11 -0.20 -0.04 1.64 0.89 3g08B1 LEU 23 HD13 -1.47 0.01 -0.18 -0.04 0.93 -0.75 3g08B1 LEU 23 HD23 -0.76 -0.02 -0.15 -0.04 0.89 -0.08 3g08B1 ASN 24 H -0.52 0.81 0.38 -0.55 8.53 8.65 3g08B1 ASN 24 HA -0.24 0.22 0.95 -0.75 4.76 4.94 3g08B1 ASN 24 HB2 -1.58 0.04 0.09 -0.04 2.88 1.40 3g08B1 ASN 24 HB3 -0.72 -0.01 -0.05 -0.04 2.79 1.97 3g08B1 ASN 24 HD21 -0.16 -0.03 -0.14 -0.04 7.03 6.66 3g08B1 ASN 24 HD22 -0.41 0.04 -0.23 -0.04 7.74 7.10 3g08B1 CYS 25 H -0.10 0.80 0.30 -0.55 8.50 8.95 3g08B1 CYS 25 HA -0.01 0.26 0.89 -0.75 4.58 4.96 3g08B1 CYS 25 HB2 -0.07 -0.01 -0.11 -0.04 2.97 2.74 3g08B1 CYS 25 HB3 -0.03 -0.05 0.10 -0.04 2.97 2.95 3g08B1 TYR 26 H 0.29 0.75 0.29 -0.55 8.29 9.07 3g08B1 TYR 26 HA 0.13 0.15 0.94 -0.75 4.56 5.02 3g08B1 TYR 26 HB2 0.34 -0.02 -0.00 -0.04 3.06 3.33 3g08B1 TYR 26 HB3 0.26 -0.02 0.15 -0.04 2.98 3.33 3g08B1 TYR 26 HD2 0.11 0.01 -0.09 -0.04 7.15 7.14 3g08B1 TYR 26 HE2 0.08 -0.02 -0.17 -0.04 6.85 6.70 3g08B1 VAL 27 H 0.05 0.70 0.40 -0.55 8.24 8.84 3g08B1 VAL 27 HA -0.01 0.39 1.08 -0.75 4.13 4.84 3g08B1 VAL 27 HB 0.07 -0.03 0.11 -0.04 2.12 2.23 3g08B1 VAL 27 HG13 -0.12 0.01 -0.15 -0.04 0.97 0.66 3g08B1 VAL 27 HG23 -0.00 -0.00 -0.26 -0.04 0.95 0.64 3g08B1 THR 28 H 0.02 0.60 0.36 -0.55 8.28 8.72 3g08B1 THR 28 HA 0.06 0.27 1.13 -0.75 4.39 5.09 3g08B1 THR 28 HB -0.07 -0.05 0.07 -0.04 4.32 4.22 3g08B1 THR 28 HG23 -0.62 -0.01 -0.29 -0.04 1.22 0.26 3g08B1 GLN 29 H -0.00 0.25 0.13 -0.55 8.47 8.30 3g08B1 GLN 29 HA 0.01 -0.05 0.26 -0.75 4.36 3.83 3g08B1 GLN 29 HB2 0.05 0.07 -0.28 -0.04 2.15 1.95 3g08B1 GLN 29 HB3 0.05 0.06 0.15 -0.04 2.02 2.23 3g08B1 GLN 29 HG2 0.00 -0.08 -0.09 -0.04 2.40 2.19 3g08B1 GLN 29 HG3 0.02 0.02 -0.06 -0.04 2.39 2.32 3g08B1 GLN 29 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 3g08B1 GLN 29 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 3g08B1 PHE 30 H -0.21 0.19 -0.19 -0.55 8.34 7.57 3g08B1 PHE 30 HA -0.00 0.34 0.66 -0.75 4.62 4.86 3g08B1 PHE 30 HB2 -0.57 0.07 -0.01 -0.04 3.15 2.60 3g08B1 PHE 30 HB3 -0.23 -0.04 -0.26 -0.04 3.06 2.48 3g08B1 PHE 30 HD2 -0.02 0.15 -0.38 -0.04 7.28 6.99 3g08B1 PHE 30 HE2 -0.06 0.13 -0.22 -0.04 7.38 7.19 3g08B1 PHE 30 HZ 0.01 -0.02 -0.21 -0.04 7.32 7.07 3g08B1 HIS 31 H 0.34 0.59 0.26 -0.55 8.41 9.05 3g08B1 HIS 31 HA 0.34 -0.03 0.30 -0.75 4.63 4.49 3g08B1 HIS 31 HB2 0.17 0.08 -0.12 -0.04 3.26 3.36 3g08B1 HIS 31 HB3 0.16 -0.04 -0.01 -0.04 3.20 3.26 3g08B1 HIS 31 HD2 0.11 0.06 -0.21 -0.04 6.97 6.89 3g08B1 HIS 31 HE1 0.12 -0.02 0.01 -0.04 7.75 7.82 3g08B1 PRO 32 HA -0.88 0.12 0.33 -0.51 4.44 3.50 3g08B1 PRO 32 HB2 -0.01 -0.04 0.12 -0.04 2.28 2.31 3g08B1 PRO 32 HB3 -0.19 0.06 0.14 -0.04 2.02 1.99 3g08B1 PRO 32 HG2 -0.03 0.01 0.07 -0.04 2.03 2.04 3g08B1 PRO 32 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 3g08B1 PRO 32 HD2 0.02 0.06 0.32 -0.04 3.68 4.04 3g08B1 PRO 32 HD3 0.07 0.16 0.30 -0.04 3.65 4.14 3g08B1 PRO 33 HA -0.25 0.14 0.28 -0.51 4.44 4.11 3g08B1 PRO 33 HB2 -0.74 0.02 0.05 -0.04 2.28 1.57 3g08B1 PRO 33 HB3 -2.57 0.05 0.07 -0.04 2.02 -0.47 3g08B1 PRO 33 HG2 -1.00 0.02 0.07 -0.04 2.03 1.07 3g08B1 PRO 33 HG3 -0.68 0.06 0.06 -0.04 2.03 1.43 3g08B1 PRO 33 HD2 -0.45 0.09 0.21 -0.04 3.68 3.49 3g08B1 PRO 33 HD3 -0.61 0.15 0.16 -0.04 3.65 3.31 3g08B1 HIS 34 H -0.52 0.01 -0.36 -0.55 8.41 7.00 3g08B1 HIS 34 HA -0.05 0.03 0.41 -0.75 4.63 4.27 3g08B1 HIS 34 HB2 -0.10 -0.02 0.08 -0.04 3.26 3.18 3g08B1 HIS 34 HB3 -0.07 0.03 0.02 -0.04 3.20 3.13 3g08B1 HIS 34 HD2 -0.06 0.05 -0.03 -0.04 6.97 6.88 3g08B1 HIS 34 HE1 -0.09 0.02 0.03 -0.04 7.75 7.66 3g08B1 ILE 35 H 0.01 0.24 0.27 -0.55 8.25 8.22 3g08B1 ILE 35 HA -0.01 0.18 0.85 -0.75 4.18 4.45 3g08B1 ILE 35 HB -0.23 0.10 -0.45 -0.04 1.89 1.26 3g08B1 ILE 35 HG12 -0.24 -0.05 -0.18 -0.04 1.49 0.98 3g08B1 ILE 35 HG13 -0.15 0.14 0.07 -0.04 1.21 1.23 3g08B1 ILE 35 HG23 -0.18 -0.01 -0.13 -0.04 0.93 0.57 3g08B1 ILE 35 HD13 -1.09 -0.02 -0.16 -0.04 0.88 -0.43 3g08B1 GLU 36 H -0.05 0.64 0.34 -0.55 8.60 8.98 3g08B1 GLU 36 HA -0.04 0.18 0.93 -0.75 4.29 4.61 3g08B1 GLU 36 HB2 -0.03 0.02 -0.01 -0.04 2.09 2.04 3g08B1 GLU 36 HB3 -0.03 -0.06 0.14 -0.04 1.99 1.99 3g08B1 GLU 36 HG2 -0.03 0.01 -0.32 -0.04 2.34 1.96 3g08B1 GLU 36 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 3g08B1 ILE 37 H -0.04 0.27 0.12 -0.55 8.25 8.05 3g08B1 ILE 37 HA -0.06 0.24 0.99 -0.75 4.18 4.59 3g08B1 ILE 37 HB -0.03 0.00 0.04 -0.04 1.89 1.85 3g08B1 ILE 37 HG12 -0.09 0.02 -0.18 -0.04 1.49 1.20 3g08B1 ILE 37 HG13 -0.11 -0.10 -0.51 -0.04 1.21 0.45 3g08B1 ILE 37 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 3g08B1 ILE 37 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 3g08B1 GLN 38 H -0.04 0.75 0.36 -0.55 8.47 8.99 3g08B1 GLN 38 HA -0.04 0.21 0.96 -0.75 4.36 4.74 3g08B1 GLN 38 HB2 -0.04 -0.06 0.03 -0.04 2.15 2.04 3g08B1 GLN 38 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.91 3g08B1 GLN 38 HG2 -0.03 0.06 -0.07 -0.04 2.40 2.32 3g08B1 GLN 38 HG3 -0.03 -0.05 -0.34 -0.04 2.39 1.93 3g08B1 GLN 38 HE21 -0.02 0.00 -0.09 -0.04 6.97 6.82 3g08B1 GLN 38 HE22 -0.02 0.01 -0.10 -0.04 7.69 7.54 3g08B1 MET 39 H -0.04 0.25 0.17 -0.55 8.47 8.30 3g08B1 MET 39 HA -0.06 0.24 1.07 -0.75 4.52 5.02 3g08B1 MET 39 HB2 -0.06 0.00 0.06 -0.04 2.15 2.11 3g08B1 MET 39 HB3 -0.07 0.04 0.02 -0.04 2.03 1.98 3g08B1 MET 39 HG2 -0.08 0.03 -0.09 -0.04 2.63 2.46 3g08B1 MET 39 HG3 -0.06 -0.04 -0.27 -0.04 2.56 2.14 3g08B1 MET 39 HE3 -0.22 0.02 -0.30 -0.04 2.10 1.55 3g08B1 LEU 40 H -0.03 0.73 0.30 -0.55 8.37 8.82 3g08B1 LEU 40 HA -0.02 0.32 0.86 -0.75 4.35 4.76 3g08B1 LEU 40 HB2 -0.09 -0.11 -0.13 -0.04 1.64 1.27 3g08B1 LEU 40 HB3 -0.05 -0.04 -0.34 -0.04 1.64 1.17 3g08B1 LEU 40 HG -0.07 -0.02 -0.50 -0.04 1.64 1.00 3g08B1 LEU 40 HD13 -0.09 0.01 -0.29 -0.04 0.93 0.51 3g08B1 LEU 40 HD23 -0.03 0.05 -0.50 -0.04 0.89 0.37 3g08B1 LYS 41 H -0.03 0.79 0.21 -0.55 8.42 8.83 3g08B1 LYS 41 HA -0.39 0.24 0.92 -0.75 4.32 4.34 3g08B1 LYS 41 HB2 0.05 0.00 -0.00 -0.04 1.87 1.89 3g08B1 LYS 41 HB3 -0.03 0.06 0.11 -0.04 1.79 1.89 3g08B1 LYS 41 HG2 -0.18 0.00 -0.20 -0.04 1.46 1.05 3g08B1 LYS 41 HG3 -0.64 -0.02 0.01 -0.04 1.46 0.77 3g08B1 LYS 41 HD2 0.18 0.00 -0.02 -0.04 1.69 1.80 3g08B1 LYS 41 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 3g08B1 LYS 41 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3g08B1 LYS 41 HE3 0.15 -0.02 -0.03 -0.04 2.99 3.04 3g08B1 ASN 42 H -0.20 0.77 0.27 -0.55 8.53 8.82 3g08B1 ASN 42 HA -0.02 0.01 0.36 -0.75 4.76 4.35 3g08B1 ASN 42 HB2 -0.04 0.12 0.00 -0.04 2.88 2.92 3g08B1 ASN 42 HB3 -0.02 0.03 0.22 -0.04 2.79 2.98 3g08B1 ASN 42 HD21 -0.04 -0.05 -0.00 -0.04 7.03 6.90 3g08B1 ASN 42 HD22 -0.03 0.06 -0.06 -0.04 7.74 7.67 3g08B1 GLY 43 H -0.02 0.03 -0.51 -0.55 8.43 7.38 3g08B1 GLY 43 HA2 0.00 -0.03 0.11 -0.51 4.01 3.58 3g08B1 GLY 43 HA3 0.02 0.12 0.32 -0.51 4.01 3.96 3g08B1 LYS 44 H -0.02 0.56 -0.37 -0.55 8.42 8.04 3g08B1 LYS 44 HA -0.01 0.14 0.88 -0.75 4.32 4.58 3g08B1 LYS 45 H -0.01 0.12 0.09 -0.55 8.42 8.07 3g08B1 LYS 45 HA -0.02 0.12 0.43 -0.75 4.32 4.09 3g08B1 LYS 45 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.86 3g08B1 LYS 45 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.75 3g08B1 LYS 45 HG2 -0.02 0.22 -0.21 -0.04 1.46 1.41 3g08B1 LYS 45 HG3 -0.02 -0.07 0.04 -0.04 1.46 1.36 3g08B1 LYS 45 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.57 3g08B1 LYS 45 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.52 3g08B1 LYS 45 HE2 -0.02 0.16 0.01 -0.04 2.99 3.10 3g08B1 LYS 45 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 3g08B1 ILE 46 H -0.01 0.66 0.36 -0.55 8.25 8.71 3g08B1 ILE 46 HA 0.01 0.10 0.61 -0.75 4.18 4.15 3g08B1 ILE 46 HB -0.01 -0.01 0.05 -0.04 1.89 1.87 3g08B1 ILE 46 HG12 0.07 0.01 -0.07 -0.04 1.49 1.46 3g08B1 ILE 46 HG13 0.03 -0.02 -0.15 -0.04 1.21 1.02 3g08B1 ILE 46 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 3g08B1 ILE 46 HD13 0.11 -0.02 -0.31 -0.04 0.88 0.62 3g08B1 PRO 47 HA -0.01 0.12 0.38 -0.51 4.44 4.41 3g08B1 PRO 47 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 3g08B1 PRO 47 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3g08B1 PRO 47 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 3g08B1 PRO 47 HG3 0.00 0.05 0.09 -0.04 2.03 2.12 3g08B1 PRO 47 HD2 0.01 0.06 0.24 -0.04 3.68 3.95 3g08B1 PRO 47 HD3 0.00 0.34 0.26 -0.04 3.65 4.21 3g08B1 LYS 48 H -0.01 0.13 -0.10 -0.55 8.42 7.89 3g08B1 LYS 48 HA -0.03 0.20 0.85 -0.75 4.32 4.59 3g08B1 VAL 49 H -0.05 0.36 0.09 -0.55 8.24 8.08 3g08B1 VAL 49 HA -0.14 0.21 0.91 -0.75 4.13 4.35 3g08B1 VAL 49 HB -0.06 0.02 0.09 -0.04 2.12 2.13 3g08B1 VAL 49 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.69 3g08B1 VAL 49 HG23 -0.06 -0.02 -0.19 -0.04 0.95 0.63 3g08B1 GLU 50 H -0.35 0.61 0.34 -0.55 8.60 8.65 3g08B1 GLU 50 HA -0.11 0.14 0.89 -0.75 4.29 4.45 3g08B1 GLU 50 HB2 -0.89 0.01 0.12 -0.04 2.09 1.29 3g08B1 GLU 50 HB3 -0.12 0.03 -0.02 -0.04 1.99 1.84 3g08B1 GLU 50 HG2 -0.18 -0.03 -0.09 -0.04 2.34 2.00 3g08B1 GLU 50 HG3 -0.11 -0.02 -0.02 -0.04 2.34 2.15 3g08B1 MET 51 H -0.02 0.21 0.24 -0.55 8.47 8.35 3g08B1 MET 51 HA 0.04 0.25 1.19 -0.75 4.52 5.24 3g08B1 MET 51 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 3g08B1 MET 51 HB3 0.04 0.07 0.05 -0.04 2.03 2.15 3g08B1 MET 51 HG2 -0.02 -0.03 -0.24 -0.04 2.63 2.29 3g08B1 MET 51 HG3 -0.00 -0.00 -0.00 -0.04 2.56 2.51 3g08B1 MET 51 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 3g08B1 SER 52 H 0.11 0.63 0.32 -0.55 8.46 8.97 3g08B1 SER 52 HA 0.07 0.06 0.70 -0.75 4.49 4.57 3g08B1 SER 52 HB2 0.09 -0.00 0.18 -0.04 3.95 4.17 3g08B1 SER 52 HB3 0.11 0.01 0.17 -0.04 3.93 4.18 3g08B1 ASP 53 H 0.04 0.06 0.16 -0.55 8.40 8.11 3g08B1 ASP 53 HA 0.03 0.06 0.63 -0.75 4.63 4.60 3g08B1 ASP 53 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 3g08B1 ASP 53 HB3 0.01 0.10 0.07 -0.04 2.70 2.85 3g08B1 MET 54 H 0.03 0.06 0.19 -0.55 8.47 8.21 3g08B1 MET 54 HA 0.02 0.14 0.64 -0.75 4.52 4.57 3g08B1 MET 54 HB2 0.04 -0.03 0.16 -0.04 2.15 2.28 3g08B1 MET 54 HB3 0.06 -0.04 0.02 -0.04 2.03 2.03 3g08B1 MET 54 HG2 0.13 0.09 0.15 -0.04 2.63 2.97 3g08B1 MET 54 HG3 0.19 -0.02 -0.06 -0.04 2.56 2.63 3g08B1 MET 54 HE3 0.14 -0.02 0.01 -0.04 2.10 2.19 3g08B1 SER 55 H -0.28 0.54 0.42 -0.55 8.46 8.59 3g08B1 SER 55 HA -0.17 0.13 0.70 -0.75 4.49 4.40 3g08B1 SER 55 HB2 -0.22 0.07 -0.16 -0.04 3.95 3.59 3g08B1 SER 55 HB3 -1.02 -0.02 0.00 -0.04 3.93 2.85 3g08B1 PHE 56 H -0.57 0.26 0.19 -0.55 8.34 7.67 3g08B1 PHE 56 HA -0.28 0.14 0.66 -0.75 4.62 4.39 3g08B1 PHE 56 HB2 -0.47 0.08 -0.31 -0.04 3.15 2.42 3g08B1 PHE 56 HB3 -0.81 0.02 -0.23 -0.04 3.06 2.01 3g08B1 PHE 56 HD2 -0.17 0.11 -0.26 -0.04 7.28 6.93 3g08B1 PHE 56 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.12 3g08B1 PHE 56 HZ 0.16 -0.02 -0.03 -0.04 7.32 7.39 3g08B1 SER 57 H 0.15 0.66 0.12 -0.55 8.46 8.84 3g08B1 SER 57 HA 0.08 0.14 0.52 -0.75 4.49 4.48 3g08B1 SER 57 HB2 0.02 -0.04 0.05 -0.04 3.95 3.94 3g08B1 SER 57 HB3 -0.02 -0.08 0.13 -0.04 3.93 3.91 3g08B1 LYS 58 H -0.10 0.16 0.15 -0.55 8.42 8.08 3g08B1 LYS 58 HA -0.33 0.12 0.48 -0.75 4.32 3.84 3g08B1 ASP 59 H -0.11 0.02 -0.28 -0.55 8.40 7.48 3g08B1 ASP 59 HA -0.08 0.19 0.49 -0.75 4.63 4.47 3g08B1 ASP 59 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 3g08B1 ASP 59 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.67 3g08B1 TRP 60 H -0.32 0.49 -0.74 -0.55 7.97 6.85 3g08B1 TRP 60 HA -0.25 0.10 0.24 -0.75 4.62 3.95 3g08B1 TRP 60 HB2 -0.21 0.19 0.15 -0.04 3.23 3.33 3g08B1 TRP 60 HB3 -0.39 -0.06 0.10 -0.04 3.23 2.84 3g08B1 TRP 60 HD1 -0.09 0.06 -0.25 -0.04 7.22 6.90 3g08B1 TRP 60 HE1 -0.04 -0.04 -0.03 -0.04 10.20 10.05 3g08B1 TRP 60 HE3 -0.79 -0.01 -0.00 -0.04 7.59 6.75 3g08B1 TRP 60 HZ2 -0.01 -0.03 -0.01 -0.04 7.44 7.35 3g08B1 TRP 60 HZ3 -0.05 -0.03 -0.02 -0.04 7.13 6.99 3g08B1 TRP 60 HH2 0.03 -0.03 -0.01 -0.04 7.19 7.13 3g08B1 SER 61 H -0.01 -0.05 -0.60 -0.55 8.46 7.26 3g08B1 SER 61 HA -0.10 0.25 0.64 -0.75 4.49 4.52 3g08B1 SER 61 HB2 -0.02 -0.00 -0.11 -0.04 3.95 3.78 3g08B1 SER 61 HB3 0.01 0.09 -0.08 -0.04 3.93 3.91 3g08B1 PHE 62 H -0.17 0.59 0.26 -0.55 8.34 8.46 3g08B1 PHE 62 HA -0.15 0.20 0.70 -0.75 4.62 4.61 3g08B1 PHE 62 HB2 -1.42 0.04 0.03 -0.04 3.15 1.76 3g08B1 PHE 62 HB3 -0.60 0.02 0.08 -0.04 3.06 2.53 3g08B1 PHE 62 HD2 -0.07 0.18 0.02 -0.04 7.28 7.36 3g08B1 PHE 62 HE2 0.13 -0.04 -0.03 -0.04 7.38 7.40 3g08B1 PHE 62 HZ -0.05 -0.03 0.00 -0.04 7.32 7.20 3g08B1 TYR 63 H -0.28 0.62 0.35 -0.55 8.29 8.44 3g08B1 TYR 63 HA 0.06 0.32 0.60 -0.75 4.56 4.78 3g08B1 TYR 63 HB2 -0.16 0.03 0.07 -0.04 3.06 2.96 3g08B1 TYR 63 HB3 -0.09 -0.06 0.02 -0.04 2.98 2.80 3g08B1 TYR 63 HD2 0.14 0.01 -0.32 -0.04 7.15 6.94 3g08B1 TYR 63 HE2 0.02 0.02 -0.40 -0.04 6.85 6.45 3g08B1 ILE 64 H 0.26 0.66 0.36 -0.55 8.25 8.98 3g08B1 ILE 64 HA 0.24 0.10 0.59 -0.75 4.18 4.35 3g08B1 ILE 64 HB 0.20 0.06 -0.23 -0.04 1.89 1.88 3g08B1 ILE 64 HG12 0.12 -0.03 -0.17 -0.04 1.49 1.37 3g08B1 ILE 64 HG13 0.12 0.02 -0.09 -0.04 1.21 1.22 3g08B1 ILE 64 HG23 0.21 0.00 -0.12 -0.04 0.93 0.98 3g08B1 ILE 64 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 3g08B1 LEU 65 H 0.21 0.19 0.17 -0.55 8.37 8.39 3g08B1 LEU 65 HA 0.32 0.21 1.04 -0.75 4.35 5.16 3g08B1 LEU 65 HB2 0.24 -0.01 -0.01 -0.04 1.64 1.82 3g08B1 LEU 65 HB3 0.16 -0.07 0.15 -0.04 1.64 1.84 3g08B1 LEU 65 HG 0.10 0.06 -0.43 -0.04 1.64 1.33 3g08B1 LEU 65 HD13 0.05 0.01 -0.12 -0.04 0.93 0.84 3g08B1 LEU 65 HD23 -0.04 -0.01 -0.10 -0.04 0.89 0.70 3g08B1 ALA 66 H 0.10 0.77 0.38 -0.55 8.40 9.11 3g08B1 ALA 66 HA 0.04 0.32 1.07 -0.75 4.34 5.02 3g08B1 ALA 66 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3g08B1 HIS 67 H -0.14 0.67 0.37 -0.55 8.41 8.77 3g08B1 HIS 67 HA -0.15 0.26 0.66 -0.75 4.63 4.64 3g08B1 HIS 67 HB2 -0.14 0.00 0.04 -0.04 3.26 3.13 3g08B1 HIS 67 HB3 -0.11 -0.00 -0.17 -0.04 3.20 2.87 3g08B1 HIS 67 HD2 -0.03 0.03 -0.25 -0.04 6.97 6.68 3g08B1 HIS 67 HE1 -0.02 -0.00 -0.10 -0.04 7.75 7.59 3g08B1 THR 68 H -0.08 0.54 0.33 -0.55 8.28 8.53 3g08B1 THR 68 HA -0.14 0.10 0.89 -0.75 4.39 4.49 3g08B1 THR 68 HB -0.12 -0.02 -0.14 -0.04 4.32 4.00 3g08B1 THR 68 HG23 -0.18 -0.01 -0.13 -0.04 1.22 0.87 3g08B1 GLU 69 H -0.01 0.15 0.21 -0.55 8.60 8.40 3g08B1 GLU 69 HA 0.09 0.21 0.85 -0.75 4.29 4.68 3g08B1 GLU 69 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 3g08B1 GLU 69 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 3g08B1 GLU 69 HG2 0.03 -0.07 0.12 -0.04 2.34 2.38 3g08B1 GLU 69 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 3g08B1 PHE 70 H 0.18 0.65 0.30 -0.55 8.34 8.92 3g08B1 PHE 70 HA -0.06 0.09 0.35 -0.75 4.62 4.25 3g08B1 PHE 70 HB2 -0.29 -0.03 -0.00 -0.04 3.15 2.78 3g08B1 PHE 70 HB3 -0.28 0.09 -0.27 -0.04 3.06 2.56 3g08B1 PHE 70 HD2 -0.85 0.00 -0.32 -0.04 7.28 6.08 3g08B1 PHE 70 HE2 -0.74 0.01 -0.28 -0.04 7.38 6.33 3g08B1 PHE 70 HZ -1.12 0.02 -0.10 -0.04 7.32 6.08 3g08B1 THR 71 H 0.02 0.19 -0.02 -0.55 8.28 7.92 3g08B1 THR 71 HA -0.33 0.33 0.74 -0.75 4.39 4.37 3g08B1 THR 71 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 3g08B1 THR 71 HG23 -0.05 0.02 -0.37 -0.04 1.22 0.79 3g08B1 PRO 72 HA 0.24 -0.00 0.35 -0.51 4.44 4.53 3g08B1 PRO 72 HB2 0.20 0.02 -0.14 -0.04 2.28 2.32 3g08B1 PRO 72 HB3 0.35 0.03 0.01 -0.04 2.02 2.36 3g08B1 PRO 72 HG2 -0.12 0.13 -0.02 -0.04 2.03 1.98 3g08B1 PRO 72 HG3 -0.30 0.01 -0.00 -0.04 2.03 1.70 3g08B1 PRO 72 HD2 -0.49 0.48 0.20 -0.04 3.68 3.83 3g08B1 PRO 72 HD3 -1.81 0.06 -0.17 -0.04 3.65 1.69 3g08B1 THR 73 H 0.27 0.18 0.23 -0.55 8.28 8.41 3g08B1 THR 73 HA 0.08 0.14 0.71 -0.75 4.39 4.56 3g08B1 THR 73 HB 0.07 -0.04 0.19 -0.04 4.32 4.50 3g08B1 THR 73 HG23 0.08 0.07 -0.07 -0.04 1.22 1.26 3g08B1 GLU 74 H 0.06 0.17 0.14 -0.55 8.60 8.42 3g08B1 GLU 74 HA 0.05 0.12 0.38 -0.75 4.29 4.09 3g08B1 THR 75 H 0.07 -0.07 -0.26 -0.55 8.28 7.47 3g08B1 THR 75 HA 0.04 0.33 1.00 -0.75 4.39 5.01 3g08B1 THR 75 HB 0.03 0.03 0.09 -0.04 4.32 4.43 3g08B1 THR 75 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.06 3g08B1 ASP 76 H 0.13 -0.01 -0.10 -0.55 8.40 7.88 3g08B1 ASP 76 HA 0.01 0.10 0.64 -0.75 4.63 4.62 3g08B1 ASP 76 HB2 0.29 -0.10 0.10 -0.04 2.71 2.97 3g08B1 ASP 76 HB3 -0.13 0.05 -0.02 -0.04 2.70 2.56 3g08B1 THR 77 H -0.06 0.10 0.25 -0.55 8.28 8.02 3g08B1 THR 77 HA 0.23 0.28 0.99 -0.75 4.39 5.13 3g08B1 THR 77 HB 0.26 0.06 0.03 -0.04 4.32 4.63 3g08B1 THR 77 HG23 0.06 0.05 -0.09 -0.04 1.22 1.19 3g08B1 TYR 78 H 0.49 0.29 0.22 -0.55 8.29 8.74 3g08B1 TYR 78 HA 0.07 0.36 1.13 -0.75 4.56 5.36 3g08B1 TYR 78 HB2 0.29 -0.04 0.03 -0.04 3.06 3.30 3g08B1 TYR 78 HB3 -0.11 0.06 0.00 -0.04 2.98 2.89 3g08B1 TYR 78 HD2 0.23 0.08 -0.14 -0.04 7.15 7.29 3g08B1 TYR 78 HE2 0.22 -0.01 -0.12 -0.04 6.85 6.90 3g08B1 ALA 79 H 0.03 0.56 0.38 -0.55 8.40 8.82 3g08B1 ALA 79 HA -0.08 0.15 0.92 -0.75 4.34 4.57 3g08B1 ALA 79 HB3 -0.63 -0.00 -0.22 -0.04 1.41 0.52 3g08B1 CYS 80 H -0.10 0.73 0.33 -0.55 8.50 8.90 3g08B1 CYS 80 HA -0.07 0.26 0.98 -0.75 4.58 5.00 3g08B1 CYS 80 HB2 -0.05 -0.01 -0.08 -0.04 2.97 2.79 3g08B1 CYS 80 HB3 -0.02 -0.02 0.06 -0.04 2.97 2.95 3g08B1 ARG 81 H -0.06 0.77 0.31 -0.55 8.46 8.93 3g08B1 ARG 81 HA -0.05 0.00 1.04 -0.75 4.34 4.58 3g08B1 ARG 81 HB2 -0.07 0.00 -0.22 -0.04 1.90 1.57 3g08B1 ARG 81 HB3 -0.05 0.00 -0.03 -0.04 1.80 1.68 3g08B1 ARG 81 HG2 -0.03 -0.04 -0.36 -0.04 1.67 1.20 3g08B1 ARG 81 HG3 -0.03 0.00 -0.25 -0.04 1.67 1.35 3g08B1 ARG 81 HD2 -0.03 0.00 -0.18 -0.04 3.22 2.97 3g08B1 ARG 81 HD3 -0.02 0.00 -0.18 -0.04 3.22 2.99 3g08B1 VAL 82 H -0.03 0.67 0.33 -0.55 8.24 8.66 3g08B1 VAL 82 HA -0.05 0.36 1.11 -0.75 4.13 4.79 3g08B1 VAL 82 HB -0.05 0.01 0.08 -0.04 2.12 2.12 3g08B1 VAL 82 HG13 -0.13 -0.00 -0.24 -0.04 0.97 0.56 3g08B1 VAL 82 HG23 -0.06 -0.02 -0.28 -0.04 0.95 0.55 3g08B1 LYS 83 H -0.04 0.70 0.38 -0.55 8.42 8.91 3g08B1 LYS 83 HA 0.00 0.15 0.91 -0.75 4.32 4.62 3g08B1 LYS 83 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.88 3g08B1 LYS 83 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.78 3g08B1 LYS 83 HG2 -0.01 0.05 -0.08 -0.04 1.46 1.37 3g08B1 LYS 83 HG3 -0.02 -0.04 -0.21 -0.04 1.46 1.14 3g08B1 LYS 83 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 3g08B1 LYS 83 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 3g08B1 LYS 83 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.83 3g08B1 LYS 83 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3g08B1 HIS 84 H 0.05 0.40 0.14 -0.55 8.41 8.45 3g08B1 HIS 84 HA -0.06 0.16 0.70 -0.75 4.63 4.68 3g08B1 HIS 84 HB2 -0.14 0.04 -0.27 -0.04 3.26 2.85 3g08B1 HIS 84 HB3 -0.04 -0.02 -0.03 -0.04 3.20 3.07 3g08B1 HIS 84 HD2 -0.16 0.14 0.01 -0.04 6.97 6.90 3g08B1 HIS 84 HE1 0.13 0.28 -0.11 -0.04 7.75 8.01 3g08B1 ALA 85 H -0.63 0.26 0.13 -0.55 8.40 7.61 3g08B1 ALA 85 HA -0.11 0.09 0.33 -0.75 4.34 3.90 3g08B1 ALA 85 HB3 -0.19 0.02 0.09 -0.04 1.41 1.29 3g08B1 SER 86 H 0.09 0.06 -0.37 -0.55 8.46 7.69 3g08B1 SER 86 HA 0.09 0.09 0.40 -0.75 4.49 4.32 3g08B1 SER 86 HB2 0.16 -0.02 -0.13 -0.04 3.95 3.92 3g08B1 SER 86 HB3 0.33 0.08 -0.12 -0.04 3.93 4.18 3g08B1 MET 87 H 0.07 0.54 -0.34 -0.55 8.47 8.19 3g08B1 MET 87 HA 0.05 0.12 0.96 -0.75 4.52 4.90 3g08B1 MET 87 HB2 0.05 -0.02 0.02 -0.04 2.15 2.16 3g08B1 MET 87 HB3 0.04 0.08 -0.00 -0.04 2.03 2.10 3g08B1 MET 87 HG2 0.06 0.05 -0.15 -0.04 2.63 2.55 3g08B1 MET 87 HG3 0.10 -0.13 -0.29 -0.04 2.56 2.20 3g08B1 MET 87 HE3 0.03 -0.02 -0.02 -0.04 2.10 2.05 3g08B1 ALA 88 H 0.02 0.13 0.13 -0.55 8.40 8.14 3g08B1 ALA 88 HA 0.01 0.11 0.33 -0.75 4.34 4.03 3g08B1 ALA 88 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 3g08B1 GLU 89 H 0.02 0.05 -0.15 -0.55 8.60 7.97 3g08B1 GLU 89 HA 0.01 0.21 0.89 -0.75 4.29 4.64 3g08B1 GLU 89 HB2 0.02 -0.07 0.05 -0.04 2.09 2.04 3g08B1 GLU 89 HB3 0.01 0.13 -0.03 -0.04 1.99 2.06 3g08B1 GLU 89 HG2 0.01 -0.07 -0.25 -0.04 2.34 1.99 3g08B1 GLU 89 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 3g08B1 PRO 90 HA 0.00 0.18 0.58 -0.51 4.44 4.70 3g08B1 PRO 90 HB2 -0.00 -0.05 -0.08 -0.04 2.28 2.11 3g08B1 PRO 90 HB3 -0.01 0.01 -0.12 -0.04 2.02 1.86 3g08B1 PRO 90 HG2 -0.00 0.00 0.00 -0.04 2.03 1.99 3g08B1 PRO 90 HG3 -0.01 0.02 0.01 -0.04 2.03 2.02 3g08B1 PRO 90 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 3g08B1 PRO 90 HD3 0.00 0.23 0.16 -0.04 3.65 4.00 3g08B1 LYS 91 H -0.00 0.49 0.36 -0.55 8.42 8.71 3g08B1 LYS 91 HA 0.02 0.13 0.83 -0.75 4.32 4.54 3g08B1 LYS 91 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 3g08B1 LYS 91 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 3g08B1 LYS 91 HG2 0.02 0.01 -0.16 -0.04 1.46 1.29 3g08B1 LYS 91 HG3 0.03 0.01 0.03 -0.04 1.46 1.48 3g08B1 LYS 91 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.51 3g08B1 LYS 91 HD3 0.03 -0.05 -0.06 -0.04 1.68 1.56 3g08B1 LYS 91 HE2 0.03 -0.05 0.00 -0.04 2.99 2.92 3g08B1 LYS 91 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 3g08B1 THR 92 H 0.03 0.24 0.17 -0.55 8.28 8.16 3g08B1 THR 92 HA -0.04 0.28 1.08 -0.75 4.39 4.96 3g08B1 THR 92 HB 0.04 0.00 0.03 -0.04 4.32 4.35 3g08B1 THR 92 HG23 -0.26 -0.03 -0.31 -0.04 1.22 0.58 3g08B1 VAL 93 H -0.05 0.64 0.29 -0.55 8.24 8.57 3g08B1 VAL 93 HA 0.11 0.14 0.88 -0.75 4.13 4.50 3g08B1 VAL 93 HB 0.04 -0.06 0.04 -0.04 2.12 2.10 3g08B1 VAL 93 HG13 0.12 0.02 -0.11 -0.04 0.97 0.95 3g08B1 VAL 93 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 3g08B1 TYR 94 H 0.33 0.17 0.12 -0.55 8.29 8.35 3g08B1 TYR 94 HA 0.13 0.10 0.96 -0.75 4.56 4.99 3g08B1 TYR 94 HB2 0.06 -0.03 0.08 -0.04 3.06 3.14 3g08B1 TYR 94 HB3 0.10 0.15 0.02 -0.04 2.98 3.21 3g08B1 TYR 94 HD2 0.07 0.04 -0.06 -0.04 7.15 7.15 3g08B1 TYR 94 HE2 0.03 -0.01 -0.15 -0.04 6.85 6.67 3g08B1 TRP 95 H 0.42 0.54 0.24 -0.55 7.97 8.62 3g08B1 TRP 95 HA 0.09 0.07 0.57 -0.75 4.62 4.59 3g08B1 TRP 95 HB2 0.04 -0.03 -0.05 -0.04 3.23 3.15 3g08B1 TRP 95 HB3 0.17 -0.06 0.10 -0.04 3.23 3.40 3g08B1 TRP 95 HD1 0.07 0.07 -0.12 -0.04 7.22 7.20 3g08B1 TRP 95 HE1 0.10 -0.04 0.01 -0.04 10.20 10.22 3g08B1 TRP 95 HE3 0.33 -0.07 -0.07 -0.04 7.59 7.73 3g08B1 TRP 95 HZ2 0.17 0.03 0.02 -0.04 7.44 7.62 3g08B1 TRP 95 HZ3 0.37 -0.01 -0.06 -0.04 7.13 7.38 3g08B1 TRP 95 HH2 0.18 -0.02 -0.04 -0.04 7.19 7.27 3g08B1 ASP 96 H 0.05 0.19 0.14 -0.55 8.40 8.24 3g08B1 ASP 96 HA -0.14 0.07 0.55 -0.75 4.63 4.36 3g08B1 ASP 96 HB2 -0.03 -0.00 0.22 -0.04 2.71 2.85 3g08B1 ASP 96 HB3 -0.11 0.01 0.01 -0.04 2.70 2.57 3g08B1 ARG 97 H -0.36 0.23 0.18 -0.55 8.46 7.96 3g08B1 ARG 97 HA -0.99 0.12 0.82 -0.75 4.34 3.54 3g08B1 ARG 97 HB2 -0.73 0.00 0.01 -0.04 1.90 1.14 3g08B1 ARG 97 HB3 -0.26 0.01 0.12 -0.04 1.80 1.63 3g08B1 ARG 97 HG2 -0.09 0.07 -0.02 -0.04 1.67 1.59 3g08B1 ARG 97 HG3 -0.16 -0.03 -0.16 -0.04 1.67 1.27 3g08B1 ARG 97 HD2 -0.37 -0.12 0.10 -0.04 3.22 2.78 3g08B1 ARG 97 HD3 -1.08 -0.02 0.01 -0.04 3.22 2.09 3g08B1 ASP 98 H -0.24 0.24 0.03 -0.55 8.40 7.88 3g08B1 ASP 98 HA -0.10 0.25 0.72 -0.75 4.63 4.75 3g08B1 ASP 98 HB2 -0.09 0.03 -0.11 -0.04 2.71 2.49 3g08B1 ASP 98 HB3 -0.05 0.02 0.07 -0.04 2.70 2.70