============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 6 0.900 6.735 -9.812 -33.669 -99.200 -91.000 TRP 47 1.040 10.312 -3.904 -27.009 -99.200 -91.000 TRP6 47 1.020 9.931 -3.803 -29.345 -99.200 -91.000 TYR 56 0.840 16.223 -3.950 -20.187 -99.200 -91.000 PHE 57 1.000 11.843 -7.914 -25.834 -99.200 -91.000 TYR 58 0.840 10.384 -6.715 -16.878 -99.200 -91.000 PHE 60 1.000 5.030 -8.024 -15.172 -99.200 -91.000 HIS 64 0.900 -0.177 -23.431 -14.645 -99.200 -91.000 TYR 66 0.840 8.936 -19.125 -19.318 -99.200 -91.000 TYR 69 0.840 5.101 -22.889 -26.410 -99.200 -91.000 TYR 92 0.840 2.235 -4.938 -14.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hy2Y1 ARG 37 HA 0.09 0.01 0.40 -0.75 4.34 4.08 3hy2Y1 ARG 37 HB2 0.06 -0.07 0.04 -0.04 1.90 1.89 3hy2Y1 ARG 37 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 3hy2Y1 ARG 37 HG2 0.07 0.19 -0.18 -0.04 1.67 1.71 3hy2Y1 ARG 37 HG3 0.08 0.01 -0.06 -0.04 1.67 1.66 3hy2Y1 ARG 37 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.15 3hy2Y1 ARG 37 HD3 0.06 0.02 -0.05 -0.04 3.22 3.21 3hy2Y1 ILE 38 H 0.12 0.61 0.30 -0.55 8.25 8.73 3hy2Y1 ILE 38 HA 0.10 0.01 0.66 -0.75 4.18 4.21 3hy2Y1 ILE 38 HB 0.17 0.06 0.20 -0.04 1.89 2.28 3hy2Y1 ILE 38 HG12 0.15 -0.02 0.03 -0.04 1.49 1.61 3hy2Y1 ILE 38 HG13 0.14 -0.00 -0.03 -0.04 1.21 1.28 3hy2Y1 ILE 38 HG23 0.19 -0.02 -0.08 -0.04 0.93 0.98 3hy2Y1 ILE 38 HD13 0.38 -0.02 -0.06 -0.04 0.88 1.13 3hy2Y1 ALA 39 H 0.10 0.03 0.17 -0.55 8.40 8.15 3hy2Y1 ALA 39 HA 0.06 0.10 0.14 -0.75 4.34 3.88 3hy2Y1 ALA 39 HB3 0.05 -0.02 0.13 -0.04 1.41 1.53 3hy2Y1 ALA 40 H 0.09 -0.04 0.03 -0.55 8.40 7.93 3hy2Y1 ALA 40 HA -0.00 0.11 0.34 -0.75 4.34 4.03 3hy2Y1 ALA 40 HB3 -0.10 -0.02 0.08 -0.04 1.41 1.34 3hy2Y1 VAL 41 H -0.08 0.11 0.17 -0.55 8.24 7.89 3hy2Y1 VAL 41 HA 0.02 0.29 0.91 -0.75 4.13 4.59 3hy2Y1 VAL 41 HB -0.05 -0.06 0.13 -0.04 2.12 2.11 3hy2Y1 VAL 41 HG13 -0.02 0.01 -0.13 -0.04 0.97 0.78 3hy2Y1 VAL 41 HG23 0.00 0.01 -0.04 -0.04 0.95 0.88 3hy2Y1 HIS 42 H 0.09 0.73 0.35 -0.55 8.41 9.03 3hy2Y1 HIS 42 HA -0.06 0.10 0.80 -0.75 4.63 4.72 3hy2Y1 HIS 42 HB2 -0.09 0.04 0.03 -0.04 3.26 3.21 3hy2Y1 HIS 42 HB3 -0.14 0.01 -0.12 -0.04 3.20 2.91 3hy2Y1 HIS 42 HD2 0.01 0.16 -0.22 -0.04 6.97 6.87 3hy2Y1 HIS 42 HE1 -0.00 -0.01 -0.06 -0.04 7.75 7.64 3hy2Y1 CYS 43 H -0.04 0.15 0.06 -0.55 8.50 8.13 3hy2Y1 CYS 43 HA -0.08 0.23 0.58 -0.75 4.58 4.55 3hy2Y1 CYS 43 HB2 -0.05 -0.02 0.09 -0.04 2.97 2.95 3hy2Y1 CYS 43 HB3 -0.06 -0.02 -0.09 -0.04 2.97 2.76 3hy2Y1 VAL 44 H -0.12 0.70 0.16 -0.55 8.24 8.43 3hy2Y1 VAL 44 HA -0.23 0.13 0.45 -0.75 4.13 3.72 3hy2Y1 VAL 44 HB -0.15 0.03 -0.01 -0.04 2.12 1.95 3hy2Y1 VAL 44 HG13 -0.33 0.04 -0.22 -0.04 0.97 0.42 3hy2Y1 VAL 44 HG23 -0.22 0.02 -0.20 -0.04 0.95 0.51 3hy2Y1 PRO 45 HA -0.08 0.33 0.66 -0.51 4.44 4.84 3hy2Y1 PRO 45 HB2 -0.10 -0.12 0.07 -0.04 2.28 2.09 3hy2Y1 PRO 45 HB3 -0.07 0.07 0.10 -0.04 2.02 2.08 3hy2Y1 PRO 45 HG2 -0.13 0.02 0.06 -0.04 2.03 1.95 3hy2Y1 PRO 45 HG3 -0.10 0.06 0.04 -0.04 2.03 2.00 3hy2Y1 PRO 45 HD2 -0.26 0.05 0.17 -0.04 3.68 3.59 3hy2Y1 PRO 45 HD3 -0.18 0.27 0.25 -0.04 3.65 3.95 3hy2Y1 LEU 46 H -0.05 0.54 0.25 -0.55 8.37 8.56 3hy2Y1 LEU 46 HA 0.09 0.04 0.37 -0.75 4.35 4.10 3hy2Y1 LEU 46 HB2 -0.06 0.11 0.09 -0.04 1.64 1.74 3hy2Y1 LEU 46 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.48 3hy2Y1 LEU 46 HG -0.21 -0.05 -0.05 -0.04 1.64 1.28 3hy2Y1 LEU 46 HD13 -0.08 0.03 -0.43 -0.04 0.93 0.41 3hy2Y1 LEU 46 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.40 3hy2Y1 SER 47 H -0.02 0.10 -0.24 -0.55 8.46 7.74 3hy2Y1 SER 47 HA 0.02 0.11 0.20 -0.75 4.49 4.07 3hy2Y1 SER 47 HB2 -0.01 0.01 0.06 -0.04 3.95 3.96 3hy2Y1 SER 47 HB3 -0.01 0.01 0.06 -0.04 3.93 3.94 3hy2Y1 VAL 48 H -0.05 0.34 -0.45 -0.55 8.24 7.53 3hy2Y1 VAL 48 HA -0.03 0.18 0.85 -0.75 4.13 4.37 3hy2Y1 VAL 48 HB -0.00 -0.05 0.11 -0.04 2.12 2.14 3hy2Y1 VAL 48 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.77 3hy2Y1 VAL 48 HG23 -0.26 0.06 -0.12 -0.04 0.95 0.58 3hy2Y1 LEU 49 H -0.02 0.39 -0.23 -0.55 8.37 7.96 3hy2Y1 LEU 49 HA -0.07 0.11 0.44 -0.75 4.35 4.07 3hy2Y1 LEU 49 HB2 -0.05 0.13 0.09 -0.04 1.64 1.77 3hy2Y1 LEU 49 HB3 -0.20 -0.05 -0.16 -0.04 1.64 1.19 3hy2Y1 LEU 49 HG -0.04 0.08 -0.13 -0.04 1.64 1.50 3hy2Y1 LEU 49 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 3hy2Y1 LEU 49 HD23 -0.06 -0.02 -0.26 -0.04 0.89 0.51 3hy2Y1 ILE 50 H -0.29 0.72 0.48 -0.55 8.25 8.62 3hy2Y1 ILE 50 HA -0.21 0.13 0.77 -0.75 4.18 4.11 3hy2Y1 ILE 50 HB -1.18 -0.08 0.15 -0.04 1.89 0.74 3hy2Y1 ILE 50 HG12 -0.18 0.01 -0.05 -0.04 1.49 1.24 3hy2Y1 ILE 50 HG13 -0.24 0.19 0.01 -0.04 1.21 1.13 3hy2Y1 ILE 50 HG23 -0.23 -0.01 -0.09 -0.04 0.93 0.56 3hy2Y1 ILE 50 HD13 -0.30 -0.04 -0.02 -0.04 0.88 0.48 3hy2Y1 ARG 51 H -0.17 0.21 0.03 -0.55 8.46 7.98 3hy2Y1 ARG 51 HA -0.25 0.33 0.97 -0.75 4.34 4.63 3hy2Y1 ARG 51 HB2 -0.20 -0.02 0.17 -0.04 1.90 1.81 3hy2Y1 ARG 51 HB3 -0.21 0.03 0.10 -0.04 1.80 1.67 3hy2Y1 ARG 51 HG2 -0.39 0.03 -0.29 -0.04 1.67 0.98 3hy2Y1 ARG 51 HG3 -0.45 0.10 -0.26 -0.04 1.67 1.02 3hy2Y1 ARG 51 HD2 -1.64 -0.01 -0.10 -0.04 3.22 1.43 3hy2Y1 ARG 51 HD3 -0.59 -0.04 -0.05 -0.04 3.22 2.50 3hy2Y1 PRO 52 HA 0.03 0.11 0.33 -0.51 4.44 4.40 3hy2Y1 PRO 52 HB2 0.15 0.04 -0.02 -0.04 2.28 2.42 3hy2Y1 PRO 52 HB3 0.15 -0.01 -0.01 -0.04 2.02 2.11 3hy2Y1 PRO 52 HG2 0.36 0.05 -0.08 -0.04 2.03 2.31 3hy2Y1 PRO 52 HG3 0.39 -0.01 -0.06 -0.04 2.03 2.32 3hy2Y1 PRO 52 HD2 -0.18 0.14 0.13 -0.04 3.68 3.74 3hy2Y1 PRO 52 HD3 -0.11 0.19 -0.18 -0.04 3.65 3.50 3hy2Y1 LEU 53 H 0.08 0.12 -0.19 -0.55 8.37 7.83 3hy2Y1 LEU 53 HA 0.08 0.19 0.88 -0.75 4.35 4.75 3hy2Y1 LEU 53 HB2 0.15 -0.01 0.04 -0.04 1.64 1.77 3hy2Y1 LEU 53 HB3 0.10 0.04 0.08 -0.04 1.64 1.83 3hy2Y1 LEU 53 HG 0.36 -0.09 -0.06 -0.04 1.64 1.81 3hy2Y1 LEU 53 HD13 0.19 0.00 0.03 -0.04 0.93 1.11 3hy2Y1 LEU 53 HD23 0.14 0.05 -0.10 -0.04 0.89 0.93 3hy2Y1 PRO 54 HA 0.02 0.08 0.63 -0.51 4.44 4.66 3hy2Y1 PRO 54 HB2 0.02 -0.01 -0.07 -0.04 2.28 2.19 3hy2Y1 PRO 54 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3hy2Y1 PRO 54 HG2 0.03 -0.01 0.08 -0.04 2.03 2.10 3hy2Y1 PRO 54 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 3hy2Y1 PRO 54 HD2 0.05 0.07 0.25 -0.04 3.68 4.01 3hy2Y1 PRO 54 HD3 0.04 0.20 0.16 -0.04 3.65 4.01 3hy2Y1 SER 55 H 0.01 0.20 0.19 -0.55 8.46 8.31 3hy2Y1 SER 55 HA 0.03 0.20 0.69 -0.75 4.49 4.66 3hy2Y1 SER 55 HB2 0.01 0.10 -0.08 -0.04 3.95 3.94 3hy2Y1 SER 55 HB3 -0.02 -0.06 -0.11 -0.04 3.93 3.70 3hy2Y1 VAL 56 H 0.04 0.18 0.08 -0.55 8.24 7.99 3hy2Y1 VAL 56 HA 0.02 0.16 0.85 -0.75 4.13 4.40 3hy2Y1 VAL 56 HB 0.03 0.05 0.05 -0.04 2.12 2.21 3hy2Y1 VAL 56 HG13 0.05 0.00 0.05 -0.04 0.97 1.03 3hy2Y1 VAL 56 HG23 0.05 -0.01 -0.18 -0.04 0.95 0.78 3hy2Y1 LEU 57 H -0.01 0.23 0.07 -0.55 8.37 8.11 3hy2Y1 LEU 57 HA -0.21 0.10 0.85 -0.75 4.35 4.34 3hy2Y1 LEU 57 HB2 -0.05 0.04 0.05 -0.04 1.64 1.64 3hy2Y1 LEU 57 HB3 -0.14 -0.02 -0.12 -0.04 1.64 1.32 3hy2Y1 LEU 57 HG -0.12 0.01 -0.27 -0.04 1.64 1.21 3hy2Y1 LEU 57 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 3hy2Y1 LEU 57 HD23 -0.55 0.02 -0.23 -0.04 0.89 0.10 3hy2Y1 ASP 58 H 0.77 0.17 0.11 -0.55 8.40 8.90 3hy2Y1 ASP 58 HA 0.10 0.26 0.83 -0.75 4.63 5.07 3hy2Y1 ASP 58 HB2 0.12 0.13 0.11 -0.04 2.71 3.02 3hy2Y1 ASP 58 HB3 0.14 -0.05 0.22 -0.04 2.70 2.97 3hy2Y1 PRO 59 HA 0.05 0.08 0.30 -0.51 4.44 4.36 3hy2Y1 PRO 59 HB2 0.02 0.03 0.02 -0.04 2.28 2.32 3hy2Y1 PRO 59 HB3 0.02 0.09 0.07 -0.04 2.02 2.16 3hy2Y1 PRO 59 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 3hy2Y1 PRO 59 HG3 0.02 0.10 0.06 -0.04 2.03 2.18 3hy2Y1 PRO 59 HD2 0.04 0.06 0.22 -0.04 3.68 3.96 3hy2Y1 PRO 59 HD3 0.05 0.45 0.25 -0.04 3.65 4.36 3hy2Y1 ALA 60 H 0.04 0.14 -0.19 -0.55 8.40 7.85 3hy2Y1 ALA 60 HA 0.02 0.13 0.51 -0.75 4.34 4.25 3hy2Y1 ALA 60 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 3hy2Y1 LYS 61 H 0.06 0.15 -0.25 -0.55 8.42 7.82 3hy2Y1 LYS 61 HA -0.01 0.10 0.52 -0.75 4.32 4.19 3hy2Y1 LYS 61 HB2 -0.09 -0.02 0.10 -0.04 1.87 1.82 3hy2Y1 LYS 61 HB3 -0.05 0.06 0.15 -0.04 1.79 1.91 3hy2Y1 LYS 61 HG2 -0.14 -0.01 -0.12 -0.04 1.46 1.15 3hy2Y1 LYS 61 HG3 -0.11 0.03 0.05 -0.04 1.46 1.39 3hy2Y1 LYS 61 HD2 -0.30 0.03 0.03 -0.04 1.69 1.40 3hy2Y1 LYS 61 HD3 -1.26 -0.05 0.02 -0.04 1.68 0.36 3hy2Y1 LYS 61 HE2 -0.22 -0.07 -0.02 -0.04 2.99 2.64 3hy2Y1 LYS 61 HE3 -0.13 0.05 -0.00 -0.04 2.99 2.87 3hy2Y1 VAL 62 H 0.17 0.52 -0.04 -0.55 8.24 8.33 3hy2Y1 VAL 62 HA 0.14 0.06 0.44 -0.75 4.13 4.02 3hy2Y1 VAL 62 HB 0.06 0.09 0.11 -0.04 2.12 2.34 3hy2Y1 VAL 62 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 3hy2Y1 VAL 62 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 3hy2Y1 GLN 63 H 0.04 0.53 -0.16 -0.55 8.47 8.33 3hy2Y1 GLN 63 HA -0.00 0.05 0.33 -0.75 4.36 3.98 3hy2Y1 GLN 63 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 3hy2Y1 GLN 63 HB3 0.01 0.03 0.15 -0.04 2.02 2.17 3hy2Y1 GLN 63 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.32 3hy2Y1 GLN 63 HG3 -0.00 -0.01 -0.17 -0.04 2.39 2.17 3hy2Y1 GLN 63 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 3hy2Y1 GLN 63 HE22 -0.01 -0.05 0.02 -0.04 7.69 7.61 3hy2Y1 SER 64 H 0.02 0.44 -0.25 -0.55 8.46 8.12 3hy2Y1 SER 64 HA -0.00 0.01 0.46 -0.75 4.49 4.20 3hy2Y1 SER 64 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 3hy2Y1 SER 64 HB3 0.00 0.05 0.17 -0.04 3.93 4.12 3hy2Y1 LEU 65 H 0.02 0.51 -0.17 -0.55 8.37 8.18 3hy2Y1 LEU 65 HA 0.00 0.02 0.54 -0.75 4.35 4.16 3hy2Y1 LEU 65 HB2 0.05 0.14 0.15 -0.04 1.64 1.95 3hy2Y1 LEU 65 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 3hy2Y1 LEU 65 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 3hy2Y1 LEU 65 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.76 3hy2Y1 LEU 65 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 3hy2Y1 VAL 66 H -0.02 0.56 -0.08 -0.55 8.24 8.15 3hy2Y1 VAL 66 HA -0.10 0.04 0.36 -0.75 4.13 3.66 3hy2Y1 VAL 66 HB -0.03 0.11 0.18 -0.04 2.12 2.35 3hy2Y1 VAL 66 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 3hy2Y1 VAL 66 HG23 -0.04 0.07 0.03 -0.04 0.95 0.96 3hy2Y1 ASP 67 H -0.03 0.41 -0.27 -0.55 8.40 7.97 3hy2Y1 ASP 67 HA -0.04 0.04 0.31 -0.75 4.63 4.19 3hy2Y1 ASP 67 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 3hy2Y1 ASP 67 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 3hy2Y1 THR 68 H -0.02 0.50 -0.03 -0.55 8.28 8.17 3hy2Y1 THR 68 HA -0.02 -0.04 0.48 -0.75 4.39 4.06 3hy2Y1 THR 68 HB -0.01 0.08 0.09 -0.04 4.32 4.43 3hy2Y1 THR 68 HG23 0.00 0.00 -0.14 -0.04 1.22 1.05 3hy2Y1 ILE 69 H -0.06 0.69 -0.18 -0.55 8.25 8.15 3hy2Y1 ILE 69 HA -0.05 -0.02 0.32 -0.75 4.18 3.67 3hy2Y1 ILE 69 HB -0.21 0.13 0.07 -0.04 1.89 1.85 3hy2Y1 ILE 69 HG12 -0.11 -0.01 0.01 -0.04 1.49 1.34 3hy2Y1 ILE 69 HG13 -0.07 0.01 0.01 -0.04 1.21 1.12 3hy2Y1 ILE 69 HG23 -0.43 -0.02 -0.11 -0.04 0.93 0.33 3hy2Y1 ILE 69 HD13 -0.34 -0.04 -0.19 -0.04 0.88 0.27 3hy2Y1 ARG 70 H -0.08 0.41 -0.25 -0.55 8.46 8.00 3hy2Y1 ARG 70 HA -0.06 0.01 0.50 -0.75 4.34 4.05 3hy2Y1 ARG 70 HB2 -0.04 0.17 0.22 -0.04 1.90 2.20 3hy2Y1 ARG 70 HB3 -0.04 -0.08 -0.03 -0.04 1.80 1.61 3hy2Y1 ARG 70 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.59 3hy2Y1 ARG 70 HG3 -0.07 0.12 0.05 -0.04 1.67 1.73 3hy2Y1 ARG 70 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.10 3hy2Y1 ARG 70 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.10 3hy2Y1 GLU 71 H -0.03 0.44 -0.04 -0.55 8.60 8.43 3hy2Y1 GLU 71 HA -0.02 0.04 0.51 -0.75 4.29 4.07 3hy2Y1 GLU 71 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 3hy2Y1 GLU 71 HB3 -0.02 0.01 0.15 -0.04 1.99 2.08 3hy2Y1 GLU 71 HG2 -0.01 -0.06 -0.04 -0.04 2.34 2.19 3hy2Y1 GLU 71 HG3 -0.01 0.02 -0.23 -0.04 2.34 2.08 3hy2Y1 ASP 72 H -0.01 0.78 0.03 -0.55 8.40 8.65 3hy2Y1 ASP 72 HA -0.00 0.13 0.81 -0.75 4.63 4.81 3hy2Y1 ASP 72 HB2 -0.00 0.01 -0.17 -0.04 2.71 2.50 3hy2Y1 ASP 72 HB3 -0.00 -0.01 0.13 -0.04 2.70 2.79 3hy2Y1 PRO 73 HA 0.02 0.04 0.35 -0.51 4.44 4.34 3hy2Y1 PRO 73 HB2 0.04 -0.04 -0.01 -0.04 2.28 2.23 3hy2Y1 PRO 73 HB3 0.01 0.18 0.17 -0.04 2.02 2.34 3hy2Y1 PRO 73 HG2 0.01 -0.10 0.06 -0.04 2.03 1.95 3hy2Y1 PRO 73 HG3 0.00 0.08 0.06 -0.04 2.03 2.12 3hy2Y1 PRO 73 HD2 -0.00 0.07 0.03 -0.04 3.68 3.74 3hy2Y1 PRO 73 HD3 -0.01 0.37 -0.30 -0.04 3.65 3.66 3hy2Y1 ASP 74 H 0.01 0.11 -0.24 -0.55 8.40 7.74 3hy2Y1 ASP 74 HA 0.02 0.10 0.37 -0.75 4.63 4.37 3hy2Y1 ASP 74 HB2 0.01 -0.02 -0.00 -0.04 2.71 2.66 3hy2Y1 ASP 74 HB3 0.01 0.00 -0.01 -0.04 2.70 2.66 3hy2Y1 SER 75 H 0.02 0.40 -0.41 -0.55 8.46 7.91 3hy2Y1 SER 75 HA 0.02 0.07 0.56 -0.75 4.49 4.39 3hy2Y1 SER 75 HB2 0.01 -0.07 0.11 -0.04 3.95 3.95 3hy2Y1 SER 75 HB3 0.01 -0.08 0.04 -0.04 3.93 3.86 3hy2Y1 VAL 76 H 0.04 0.49 -0.42 -0.55 8.24 7.80 3hy2Y1 VAL 76 HA 0.05 0.08 0.82 -0.75 4.13 4.33 3hy2Y1 VAL 76 HB 0.10 0.13 0.17 -0.04 2.12 2.47 3hy2Y1 VAL 76 HG13 0.12 -0.00 -0.06 -0.04 0.97 0.98 3hy2Y1 VAL 76 HG23 0.03 -0.01 -0.16 -0.04 0.95 0.77 3hy2Y1 PRO 77 HA 0.03 0.11 0.29 -0.51 4.44 4.36 3hy2Y1 PRO 77 HB2 0.03 0.11 -0.02 -0.04 2.28 2.37 3hy2Y1 PRO 77 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 3hy2Y1 PRO 77 HG2 0.04 -0.04 0.01 -0.04 2.03 1.99 3hy2Y1 PRO 77 HG3 0.03 -0.02 0.04 -0.04 2.03 2.04 3hy2Y1 PRO 77 HD2 0.04 -0.01 0.19 -0.04 3.68 3.86 3hy2Y1 PRO 77 HD3 0.03 0.24 0.03 -0.04 3.65 3.92 3hy2Y1 PRO 78 HA -0.01 0.19 0.37 -0.51 4.44 4.48 3hy2Y1 PRO 78 HB2 0.02 -0.02 -0.10 -0.04 2.28 2.14 3hy2Y1 PRO 78 HB3 0.00 -0.08 -0.32 -0.04 2.02 1.58 3hy2Y1 PRO 78 HG2 0.02 0.03 -0.03 -0.04 2.03 2.00 3hy2Y1 PRO 78 HG3 0.01 0.02 -0.05 -0.04 2.03 1.97 3hy2Y1 PRO 78 HD2 0.02 0.05 0.14 -0.04 3.68 3.86 3hy2Y1 PRO 78 HD3 0.02 0.18 0.14 -0.04 3.65 3.94 3hy2Y1 ILE 79 H -0.02 0.37 0.24 -0.55 8.25 8.29 3hy2Y1 ILE 79 HA 0.03 0.07 0.70 -0.75 4.18 4.23 3hy2Y1 ILE 79 HB 0.02 -0.05 0.01 -0.04 1.89 1.83 3hy2Y1 ILE 79 HG12 -0.04 0.19 0.04 -0.04 1.49 1.63 3hy2Y1 ILE 79 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.81 3hy2Y1 ILE 79 HG23 0.04 0.01 0.04 -0.04 0.93 0.98 3hy2Y1 ILE 79 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.71 3hy2Y1 ASP 80 H 0.04 0.07 0.11 -0.55 8.40 8.07 3hy2Y1 ASP 80 HA 0.05 0.27 0.92 -0.75 4.63 5.12 3hy2Y1 ASP 80 HB2 0.07 -0.12 0.15 -0.04 2.71 2.76 3hy2Y1 ASP 80 HB3 0.08 0.04 -0.04 -0.04 2.70 2.73 3hy2Y1 VAL 81 H 0.07 0.87 0.33 -0.55 8.24 8.97 3hy2Y1 VAL 81 HA 0.05 0.28 0.97 -0.75 4.13 4.68 3hy2Y1 VAL 81 HB 0.06 -0.03 -0.06 -0.04 2.12 2.05 3hy2Y1 VAL 81 HG13 0.13 -0.00 -0.30 -0.04 0.97 0.76 3hy2Y1 VAL 81 HG23 -0.02 0.00 -0.34 -0.04 0.95 0.55 3hy2Y1 LEU 82 H 0.12 0.59 0.32 -0.55 8.37 8.86 3hy2Y1 LEU 82 HA 0.19 0.27 0.90 -0.75 4.35 4.95 3hy2Y1 LEU 82 HB2 0.19 -0.02 0.20 -0.04 1.64 1.97 3hy2Y1 LEU 82 HB3 0.17 -0.02 -0.06 -0.04 1.64 1.69 3hy2Y1 LEU 82 HG 0.14 0.05 -0.03 -0.04 1.64 1.76 3hy2Y1 LEU 82 HD13 0.13 0.01 -0.17 -0.04 0.93 0.87 3hy2Y1 LEU 82 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.88 3hy2Y1 TRP 83 H 0.33 0.61 0.20 -0.55 7.97 8.56 3hy2Y1 TRP 83 HA -0.17 0.29 0.90 -0.75 4.62 4.88 3hy2Y1 TRP 83 HB2 0.18 -0.02 -0.06 -0.04 3.23 3.28 3hy2Y1 TRP 83 HB3 0.04 -0.08 0.04 -0.04 3.23 3.19 3hy2Y1 TRP 83 HD1 -0.47 0.17 -0.06 -0.04 7.22 6.81 3hy2Y1 TRP 83 HE1 -0.16 -0.00 -0.09 -0.04 10.20 9.91 3hy2Y1 TRP 83 HE3 0.05 -0.04 -0.09 -0.04 7.59 7.47 3hy2Y1 TRP 83 HZ2 0.04 0.02 -0.06 -0.04 7.44 7.40 3hy2Y1 TRP 83 HZ3 -0.02 -0.01 -0.05 -0.04 7.13 7.01 3hy2Y1 TRP 83 HH2 0.02 -0.00 -0.04 -0.04 7.19 7.12 3hy2Y1 ILE 84 H 0.21 0.75 0.33 -0.55 8.25 8.99 3hy2Y1 ILE 84 HA 0.01 0.33 1.05 -0.75 4.18 4.81 3hy2Y1 ILE 84 HB 0.19 -0.03 -0.05 -0.04 1.89 1.97 3hy2Y1 ILE 84 HG12 0.03 -0.01 -0.40 -0.04 1.49 1.07 3hy2Y1 ILE 84 HG13 0.10 0.02 -0.58 -0.04 1.21 0.71 3hy2Y1 ILE 84 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.63 3hy2Y1 ILE 84 HD13 0.08 0.01 -0.20 -0.04 0.88 0.73 3hy2Y1 LYS 85 H -0.05 0.18 0.18 -0.55 8.42 8.17 3hy2Y1 LYS 85 HA 0.10 0.35 0.96 -0.75 4.32 4.97 3hy2Y1 LYS 85 HB2 -0.06 -0.08 0.12 -0.04 1.87 1.82 3hy2Y1 LYS 85 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 3hy2Y1 LYS 85 HG2 -0.30 -0.04 -0.02 -0.04 1.46 1.05 3hy2Y1 LYS 85 HG3 -0.19 -0.01 -0.00 -0.04 1.46 1.21 3hy2Y1 LYS 85 HD2 -0.01 0.08 -0.13 -0.04 1.69 1.59 3hy2Y1 LYS 85 HD3 -0.42 -0.04 -0.11 -0.04 1.68 1.06 3hy2Y1 LYS 85 HE2 -0.06 -0.06 -0.03 -0.04 2.99 2.80 3hy2Y1 LYS 85 HE3 0.03 0.09 -0.10 -0.04 2.99 2.96 3hy2Y1 GLY 86 H 0.26 0.68 0.08 -0.55 8.43 8.90 3hy2Y1 GLY 86 HA2 0.06 0.11 0.35 -0.51 4.01 4.01 3hy2Y1 GLY 86 HA3 0.24 -0.23 -0.01 -0.51 4.01 3.51 3hy2Y1 ALA 87 H 0.03 0.79 0.34 -0.55 8.40 9.01 3hy2Y1 ALA 87 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3hy2Y1 ALA 87 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3hy2Y1 GLN 88 H 0.06 0.17 -0.24 -0.55 8.47 7.90 3hy2Y1 GLN 88 HA 0.02 0.21 0.86 -0.75 4.36 4.70 3hy2Y1 GLN 88 HB2 0.05 -0.04 0.08 -0.04 2.15 2.20 3hy2Y1 GLN 88 HB3 0.03 0.01 0.18 -0.04 2.02 2.20 3hy2Y1 GLN 88 HG2 0.02 0.06 -0.05 -0.04 2.40 2.39 3hy2Y1 GLN 88 HG3 0.03 -0.08 -0.15 -0.04 2.39 2.14 3hy2Y1 GLN 88 HE21 0.02 0.01 -0.01 -0.04 6.97 6.96 3hy2Y1 GLN 88 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 3hy2Y1 GLY 89 H 0.04 0.59 -0.37 -0.55 8.43 8.14 3hy2Y1 GLY 89 HA2 0.03 0.02 0.24 -0.51 4.01 3.80 3hy2Y1 GLY 89 HA3 0.03 0.04 0.35 -0.51 4.01 3.93 3hy2Y1 GLY 90 H 0.10 0.40 -0.35 -0.55 8.43 8.05 3hy2Y1 GLY 90 HA2 -0.02 0.09 0.51 -0.51 4.01 4.08 3hy2Y1 GLY 90 HA3 0.06 -0.14 0.25 -0.51 4.01 3.67 3hy2Y1 ASP 91 H -0.21 0.14 0.19 -0.55 8.40 7.98 3hy2Y1 ASP 91 HA 0.04 0.23 0.91 -0.75 4.63 5.06 3hy2Y1 ASP 91 HB2 -0.03 -0.04 0.14 -0.04 2.71 2.74 3hy2Y1 ASP 91 HB3 -0.19 0.01 -0.09 -0.04 2.70 2.39 3hy2Y1 TYR 92 H -0.07 0.56 0.30 -0.55 8.29 8.53 3hy2Y1 TYR 92 HA -0.16 0.18 0.89 -0.75 4.56 4.72 3hy2Y1 TYR 92 HB2 0.09 -0.02 -0.01 -0.04 3.06 3.08 3hy2Y1 TYR 92 HB3 0.03 0.03 -0.04 -0.04 2.98 2.95 3hy2Y1 TYR 92 HD2 -0.00 0.13 -0.20 -0.04 7.15 7.04 3hy2Y1 TYR 92 HE2 0.02 -0.07 -0.14 -0.04 6.85 6.62 3hy2Y1 PHE 93 H 0.00 0.31 0.16 -0.55 8.34 8.26 3hy2Y1 PHE 93 HA 0.08 0.34 0.98 -0.75 4.62 5.27 3hy2Y1 PHE 93 HB2 -0.14 0.13 0.02 -0.04 3.15 3.12 3hy2Y1 PHE 93 HB3 -0.12 -0.01 -0.12 -0.04 3.06 2.78 3hy2Y1 PHE 93 HD2 -0.19 0.06 -0.16 -0.04 7.28 6.94 3hy2Y1 PHE 93 HE2 -0.97 -0.00 -0.14 -0.04 7.38 6.22 3hy2Y1 PHE 93 HZ -0.92 -0.01 -0.11 -0.04 7.32 6.24 3hy2Y1 TYR 94 H 0.22 0.65 0.33 -0.55 8.29 8.95 3hy2Y1 TYR 94 HA -0.21 0.27 1.05 -0.75 4.56 4.91 3hy2Y1 TYR 94 HB2 -0.07 -0.03 0.15 -0.04 3.06 3.08 3hy2Y1 TYR 94 HB3 -0.74 0.01 -0.02 -0.04 2.98 2.19 3hy2Y1 TYR 94 HD2 -0.22 0.05 -0.13 -0.04 7.15 6.81 3hy2Y1 TYR 94 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.67 3hy2Y1 SER 95 H -0.36 0.80 0.33 -0.55 8.46 8.69 3hy2Y1 SER 95 HA -0.15 0.15 1.01 -0.75 4.49 4.75 3hy2Y1 SER 95 HB2 -0.16 -0.01 -0.09 -0.04 3.95 3.64 3hy2Y1 SER 95 HB3 -0.29 0.04 0.01 -0.04 3.93 3.65 3hy2Y1 PHE 96 H -0.01 0.13 0.19 -0.55 8.34 8.09 3hy2Y1 PHE 96 HA -0.05 0.21 0.89 -0.75 4.62 4.91 3hy2Y1 PHE 96 HB2 -0.17 -0.01 0.03 -0.04 3.15 2.96 3hy2Y1 PHE 96 HB3 -0.09 0.01 0.06 -0.04 3.06 3.01 3hy2Y1 PHE 96 HD2 -0.25 0.01 -0.04 -0.04 7.28 6.96 3hy2Y1 PHE 96 HE2 -0.23 -0.00 -0.08 -0.04 7.38 7.03 3hy2Y1 PHE 96 HZ -0.31 -0.00 -0.06 -0.04 7.32 6.91 3hy2Y1 GLY 97 H 0.06 0.07 0.14 -0.55 8.43 8.15 3hy2Y1 GLY 97 HA2 0.08 0.19 0.77 -0.51 4.01 4.55 3hy2Y1 GLY 97 HA3 0.08 0.03 0.38 -0.51 4.01 3.99 3hy2Y1 GLY 98 H 0.07 0.17 0.16 -0.55 8.43 8.29 3hy2Y1 GLY 98 HA2 0.09 0.01 0.36 -0.51 4.01 3.97 3hy2Y1 GLY 98 HA3 0.07 0.13 0.37 -0.51 4.01 4.08 3hy2Y1 ALA 99 H 0.09 0.11 -0.26 -0.55 8.40 7.79 3hy2Y1 ALA 99 HA 0.04 0.20 0.38 -0.75 4.34 4.20 3hy2Y1 ALA 99 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 3hy2Y1 HIS 100 H 0.23 0.08 -0.15 -0.55 8.41 8.03 3hy2Y1 HIS 100 HA 0.07 0.10 0.47 -0.75 4.63 4.51 3hy2Y1 HIS 100 HB2 0.05 -0.00 0.06 -0.04 3.26 3.32 3hy2Y1 HIS 100 HB3 0.04 0.09 -0.12 -0.04 3.20 3.18 3hy2Y1 HIS 100 HD2 0.03 0.01 -0.06 -0.04 6.97 6.90 3hy2Y1 HIS 100 HE1 0.03 0.22 0.12 -0.04 7.75 8.08 3hy2Y1 ARG 101 H 0.17 0.01 -0.20 -0.55 8.46 7.89 3hy2Y1 ARG 101 HA 0.17 0.09 0.45 -0.75 4.34 4.30 3hy2Y1 ARG 101 HB2 0.13 -0.07 0.11 -0.04 1.90 2.02 3hy2Y1 ARG 101 HB3 0.15 0.12 -0.05 -0.04 1.80 1.98 3hy2Y1 ARG 101 HG2 0.15 0.07 0.00 -0.04 1.67 1.86 3hy2Y1 ARG 101 HG3 0.12 -0.13 0.00 -0.04 1.67 1.62 3hy2Y1 ARG 101 HD2 0.09 0.17 -0.07 -0.04 3.22 3.37 3hy2Y1 ARG 101 HD3 0.08 0.07 -0.04 -0.04 3.22 3.29 3hy2Y1 TYR 102 H 0.21 0.60 -0.12 -0.55 8.29 8.43 3hy2Y1 TYR 102 HA 0.04 0.06 0.45 -0.75 4.56 4.36 3hy2Y1 TYR 102 HB2 -0.01 0.06 0.07 -0.04 3.06 3.14 3hy2Y1 TYR 102 HB3 -0.00 0.04 0.12 -0.04 2.98 3.09 3hy2Y1 TYR 102 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.94 3hy2Y1 TYR 102 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.77 3hy2Y1 ALA 103 H 0.14 0.49 -0.15 -0.55 8.40 8.34 3hy2Y1 ALA 103 HA -0.04 0.03 0.43 -0.75 4.34 4.01 3hy2Y1 ALA 103 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3hy2Y1 ALA 104 H 0.07 0.50 -0.26 -0.55 8.40 8.16 3hy2Y1 ALA 104 HA -0.02 -0.02 0.40 -0.75 4.34 3.95 3hy2Y1 ALA 104 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 3hy2Y1 TYR 105 H 0.18 0.57 -0.09 -0.55 8.29 8.40 3hy2Y1 TYR 105 HA -0.07 0.03 0.53 -0.75 4.56 4.30 3hy2Y1 TYR 105 HB2 -0.14 0.10 0.13 -0.04 3.06 3.10 3hy2Y1 TYR 105 HB3 -0.13 -0.00 -0.09 -0.04 2.98 2.72 3hy2Y1 TYR 105 HD2 -0.04 0.18 0.06 -0.04 7.15 7.31 3hy2Y1 TYR 105 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 3hy2Y1 GLN 106 H -0.15 0.53 -0.17 -0.55 8.47 8.13 3hy2Y1 GLN 106 HA -0.13 0.05 0.46 -0.75 4.36 3.98 3hy2Y1 GLN 106 HB2 -0.14 0.15 0.22 -0.04 2.15 2.34 3hy2Y1 GLN 106 HB3 -0.10 -0.05 -0.04 -0.04 2.02 1.78 3hy2Y1 GLN 106 HG2 -0.31 -0.03 0.00 -0.04 2.40 2.02 3hy2Y1 GLN 106 HG3 -0.75 0.18 -0.01 -0.04 2.39 1.77 3hy2Y1 GLN 106 HE21 0.10 -0.03 -0.03 -0.04 6.97 6.97 3hy2Y1 GLN 106 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.62 3hy2Y1 GLN 107 H -0.06 0.66 -0.03 -0.55 8.47 8.49 3hy2Y1 GLN 107 HA -0.04 -0.02 0.41 -0.75 4.36 3.95 3hy2Y1 GLN 107 HB2 -0.05 0.15 0.20 -0.04 2.15 2.41 3hy2Y1 GLN 107 HB3 -0.04 -0.05 -0.04 -0.04 2.02 1.85 3hy2Y1 GLN 107 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.37 3hy2Y1 GLN 107 HG3 -0.02 -0.09 -0.07 -0.04 2.39 2.17 3hy2Y1 GLN 107 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 3hy2Y1 GLN 107 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 3hy2Y1 LEU 108 H -0.08 0.41 -0.34 -0.55 8.37 7.82 3hy2Y1 LEU 108 HA -0.07 0.03 0.49 -0.75 4.35 4.05 3hy2Y1 LEU 108 HB2 -0.17 0.08 0.16 -0.04 1.64 1.67 3hy2Y1 LEU 108 HB3 -0.12 -0.06 0.08 -0.04 1.64 1.50 3hy2Y1 LEU 108 HG -0.12 -0.02 0.03 -0.04 1.64 1.48 3hy2Y1 LEU 108 HD13 -0.28 0.02 -0.04 -0.04 0.93 0.60 3hy2Y1 LEU 108 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.77 3hy2Y1 GLN 109 H -0.05 0.44 -0.60 -0.55 8.47 7.72 3hy2Y1 GLN 109 HA -0.04 0.05 0.30 -0.75 4.36 3.93 3hy2Y1 GLN 109 HB2 -0.03 0.13 -0.17 -0.04 2.15 2.04 3hy2Y1 GLN 109 HB3 -0.03 -0.11 0.18 -0.04 2.02 2.03 3hy2Y1 GLN 109 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 3hy2Y1 GLN 109 HG3 -0.03 0.18 -0.11 -0.04 2.39 2.39 3hy2Y1 GLN 109 HE21 -0.02 -0.07 -0.00 -0.04 6.97 6.84 3hy2Y1 GLN 109 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3hy2Y1 ARG 110 H -0.01 0.46 -0.13 -0.55 8.46 8.23 3hy2Y1 ARG 110 HA 0.01 0.03 0.53 -0.75 4.34 4.16 3hy2Y1 ARG 110 HB2 0.17 0.02 0.01 -0.04 1.90 2.06 3hy2Y1 ARG 110 HB3 0.15 -0.00 0.04 -0.04 1.80 1.95 3hy2Y1 ARG 110 HG2 -0.06 0.03 -0.09 -0.04 1.67 1.51 3hy2Y1 ARG 110 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 3hy2Y1 ARG 110 HD2 0.05 -0.07 0.03 -0.04 3.22 3.18 3hy2Y1 ARG 110 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.16 3hy2Y1 GLU 111 H 0.00 0.10 0.17 -0.55 8.60 8.32 3hy2Y1 GLU 111 HA -0.02 0.12 0.65 -0.75 4.29 4.28 3hy2Y1 GLU 111 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 3hy2Y1 GLU 111 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.89 3hy2Y1 GLU 111 HG2 -0.01 0.06 0.07 -0.04 2.34 2.41 3hy2Y1 GLU 111 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.29 3hy2Y1 THR 112 H -0.00 0.12 -0.00 -0.55 8.28 7.85 3hy2Y1 THR 112 HA -0.08 0.17 0.77 -0.75 4.39 4.50 3hy2Y1 THR 112 HB -0.09 -0.08 -0.59 -0.04 4.32 3.51 3hy2Y1 THR 112 HG23 -0.06 -0.01 -0.35 -0.04 1.22 0.76 3hy2Y1 ILE 113 H -0.15 0.53 0.11 -0.55 8.25 8.19 3hy2Y1 ILE 113 HA -0.65 0.19 0.75 -0.75 4.18 3.71 3hy2Y1 ILE 113 HB -0.46 0.00 -0.16 -0.04 1.89 1.23 3hy2Y1 ILE 113 HG12 -0.37 0.17 -0.12 -0.04 1.49 1.13 3hy2Y1 ILE 113 HG13 -1.42 0.04 0.05 -0.04 1.21 -0.17 3hy2Y1 ILE 113 HG23 -0.10 0.02 -0.10 -0.04 0.93 0.71 3hy2Y1 ILE 113 HD13 -0.14 -0.03 -0.15 -0.04 0.88 0.52 3hy2Y1 PRO 114 HA -0.08 0.12 0.50 -0.51 4.44 4.48 3hy2Y1 PRO 114 HB2 -0.05 0.03 -0.00 -0.04 2.28 2.23 3hy2Y1 PRO 114 HB3 -0.03 0.01 0.00 -0.04 2.02 1.96 3hy2Y1 PRO 114 HG2 0.05 0.13 0.01 -0.04 2.03 2.18 3hy2Y1 PRO 114 HG3 -0.02 -0.00 -0.02 -0.04 2.03 1.95 3hy2Y1 PRO 114 HD2 -0.49 0.12 0.16 -0.04 3.68 3.43 3hy2Y1 PRO 114 HD3 -0.28 0.14 0.11 -0.04 3.65 3.58 3hy2Y1 ALA 115 H -0.03 0.37 0.33 -0.55 8.40 8.53 3hy2Y1 ALA 115 HA -0.01 0.14 0.87 -0.75 4.34 4.59 3hy2Y1 ALA 115 HB3 -0.04 0.01 -0.19 -0.04 1.41 1.15 3hy2Y1 LYS 116 H 0.03 0.66 0.26 -0.55 8.42 8.81 3hy2Y1 LYS 116 HA 0.09 0.21 0.95 -0.75 4.32 4.81 3hy2Y1 LYS 116 HB2 0.06 -0.06 0.12 -0.04 1.87 1.94 3hy2Y1 LYS 116 HB3 0.07 0.06 -0.00 -0.04 1.79 1.88 3hy2Y1 LYS 116 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.35 3hy2Y1 LYS 116 HG3 0.05 -0.03 -0.02 -0.04 1.46 1.42 3hy2Y1 LYS 116 HD2 0.06 0.09 0.12 -0.04 1.69 1.93 3hy2Y1 LYS 116 HD3 0.04 -0.08 -0.06 -0.04 1.68 1.54 3hy2Y1 LYS 116 HE2 0.05 -0.14 -0.01 -0.04 2.99 2.85 3hy2Y1 LYS 116 HE3 0.07 -0.01 0.03 -0.04 2.99 3.04 3hy2Y1 LEU 117 H 0.13 0.23 0.13 -0.55 8.37 8.31 3hy2Y1 LEU 117 HA 0.14 0.26 0.83 -0.75 4.35 4.82 3hy2Y1 LEU 117 HB2 0.13 -0.04 0.11 -0.04 1.64 1.80 3hy2Y1 LEU 117 HB3 0.30 -0.01 -0.04 -0.04 1.64 1.85 3hy2Y1 LEU 117 HG -0.03 0.01 -0.12 -0.04 1.64 1.46 3hy2Y1 LEU 117 HD13 -0.50 -0.01 -0.08 -0.04 0.93 0.31 3hy2Y1 LEU 117 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 3hy2Y1 VAL 118 H 0.20 0.77 0.41 -0.55 8.24 9.06 3hy2Y1 VAL 118 HA 0.13 0.18 1.00 -0.75 4.13 4.68 3hy2Y1 VAL 118 HB 0.13 -0.07 0.09 -0.04 2.12 2.22 3hy2Y1 VAL 118 HG13 0.08 0.04 -0.12 -0.04 0.97 0.93 3hy2Y1 VAL 118 HG23 0.10 0.02 -0.19 -0.04 0.95 0.84 3hy2Y1 GLN 119 H 0.10 0.21 0.11 -0.55 8.47 8.34 3hy2Y1 GLN 119 HA 0.03 0.14 0.58 -0.75 4.36 4.35 3hy2Y1 GLN 119 HB2 -0.05 0.02 0.15 -0.04 2.15 2.24 3hy2Y1 GLN 119 HB3 -0.20 0.01 0.05 -0.04 2.02 1.84 3hy2Y1 GLN 119 HG2 -0.36 0.01 0.01 -0.04 2.40 2.02 3hy2Y1 GLN 119 HG3 0.10 -0.04 0.00 -0.04 2.39 2.41 3hy2Y1 GLN 119 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.88 3hy2Y1 GLN 119 HE22 0.01 0.06 -0.02 -0.04 7.69 7.70 3hy2Y1 SER 120 H -0.01 0.71 0.45 -0.55 8.46 9.06 3hy2Y1 SER 120 HA 0.01 0.12 0.86 -0.75 4.49 4.73 3hy2Y1 SER 120 HB2 0.07 -0.01 -0.16 -0.04 3.95 3.81 3hy2Y1 SER 120 HB3 0.07 -0.10 0.04 -0.04 3.93 3.90 3hy2Y1 THR 121 H 0.00 0.07 0.20 -0.55 8.28 8.00 3hy2Y1 THR 121 HA -0.03 0.27 0.83 -0.75 4.39 4.70 3hy2Y1 THR 121 HB -0.03 -0.01 0.19 -0.04 4.32 4.43 3hy2Y1 THR 121 HG23 -0.03 0.05 -0.02 -0.04 1.22 1.18 3hy2Y1 LEU 122 H -0.02 0.25 0.19 -0.55 8.37 8.24 3hy2Y1 LEU 122 HA -0.04 0.11 0.51 -0.75 4.35 4.18 3hy2Y1 LEU 122 HB2 -0.03 0.06 0.18 -0.04 1.64 1.81 3hy2Y1 LEU 122 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.60 3hy2Y1 LEU 122 HG -0.06 -0.03 0.12 -0.04 1.64 1.63 3hy2Y1 LEU 122 HD13 -0.05 0.00 0.01 -0.04 0.93 0.85 3hy2Y1 LEU 122 HD23 -0.04 0.05 0.03 -0.04 0.89 0.89 3hy2Y1 SER 123 H -0.02 0.08 -0.11 -0.55 8.46 7.86 3hy2Y1 SER 123 HA -0.03 0.12 0.47 -0.75 4.49 4.30 3hy2Y1 SER 123 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 3hy2Y1 SER 123 HB3 -0.03 0.08 -0.06 -0.04 3.93 3.88 3hy2Y1 ASP 124 H -0.01 0.03 -0.21 -0.55 8.40 7.67 3hy2Y1 ASP 124 HA -0.02 0.09 0.47 -0.75 4.63 4.41 3hy2Y1 ASP 124 HB2 0.05 0.15 0.12 -0.04 2.71 2.99 3hy2Y1 ASP 124 HB3 0.11 0.06 -0.02 -0.04 2.70 2.81 3hy2Y1 LEU 125 H 0.01 0.39 -0.18 -0.55 8.37 8.04 3hy2Y1 LEU 125 HA 0.13 0.03 0.37 -0.75 4.35 4.13 3hy2Y1 LEU 125 HB2 -0.06 0.02 0.13 -0.04 1.64 1.69 3hy2Y1 LEU 125 HB3 -0.08 0.09 0.01 -0.04 1.64 1.62 3hy2Y1 LEU 125 HG -0.30 -0.01 -0.06 -0.04 1.64 1.22 3hy2Y1 LEU 125 HD13 -0.31 -0.00 -0.05 -0.04 0.93 0.53 3hy2Y1 LEU 125 HD23 -0.57 -0.01 -0.02 -0.04 0.89 0.25 3hy2Y1 ARG 126 H -0.03 0.48 -0.19 -0.55 8.46 8.16 3hy2Y1 ARG 126 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 3hy2Y1 ARG 126 HB2 -0.04 0.10 0.15 -0.04 1.90 2.06 3hy2Y1 ARG 126 HB3 -0.05 0.09 0.08 -0.04 1.80 1.88 3hy2Y1 ARG 126 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 3hy2Y1 ARG 126 HG3 -0.03 0.11 0.10 -0.04 1.67 1.81 3hy2Y1 ARG 126 HD2 -0.03 -0.04 -0.01 -0.04 3.22 3.10 3hy2Y1 ARG 126 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 3hy2Y1 VAL 127 H -0.11 0.36 -0.38 -0.55 8.24 7.56 3hy2Y1 VAL 127 HA -0.19 0.01 0.51 -0.75 4.13 3.70 3hy2Y1 VAL 127 HB -0.47 0.28 0.14 -0.04 2.12 2.02 3hy2Y1 VAL 127 HG13 -0.52 -0.02 -0.10 -0.04 0.97 0.29 3hy2Y1 VAL 127 HG23 -0.15 0.01 0.07 -0.04 0.95 0.84 3hy2Y1 TYR 128 H -0.14 0.41 -0.19 -0.55 8.29 7.82 3hy2Y1 TYR 128 HA -0.23 0.09 0.66 -0.75 4.56 4.32 3hy2Y1 TYR 128 HB2 -0.36 0.12 0.12 -0.04 3.06 2.90 3hy2Y1 TYR 128 HB3 -0.66 -0.04 0.00 -0.04 2.98 2.24 3hy2Y1 TYR 128 HD2 -0.44 0.05 0.05 -0.04 7.15 6.77 3hy2Y1 TYR 128 HE2 -0.19 -0.03 -0.07 -0.04 6.85 6.52 3hy2Y1 LEU 129 H -0.00 0.25 -0.00 -0.55 8.37 8.06 3hy2Y1 LEU 129 HA 0.05 0.22 0.60 -0.75 4.35 4.47 3hy2Y1 LEU 129 HB2 0.01 0.00 -0.15 -0.04 1.64 1.46 3hy2Y1 LEU 129 HB3 0.04 -0.04 -0.29 -0.04 1.64 1.31 3hy2Y1 LEU 129 HG 0.10 0.03 -0.11 -0.04 1.64 1.62 3hy2Y1 LEU 129 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 3hy2Y1 LEU 129 HD23 0.24 0.03 -0.23 -0.04 0.89 0.88 3hy2Y1 GLY 130 H -0.04 0.54 0.06 -0.55 8.43 8.45 3hy2Y1 GLY 130 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 3hy2Y1 GLY 130 HA3 -0.02 -0.01 0.39 -0.51 4.01 3.87 3hy2Y1 ALA 131 H -0.01 0.15 0.20 -0.55 8.40 8.20 3hy2Y1 ALA 131 HA -0.01 0.13 0.53 -0.75 4.34 4.23 3hy2Y1 ALA 131 HB3 -0.01 -0.00 0.12 -0.04 1.41 1.48 3hy2Y1 SER 132 H 0.01 0.47 -0.30 -0.55 8.46 8.09 3hy2Y1 SER 132 HA 0.01 0.12 0.77 -0.75 4.49 4.64 3hy2Y1 SER 132 HB2 0.03 0.24 0.07 -0.04 3.95 4.25 3hy2Y1 SER 132 HB3 0.04 -0.06 0.09 -0.04 3.93 3.96 3hy2Y1 THR 133 H -0.00 0.40 -0.33 -0.55 8.28 7.79 3hy2Y1 THR 133 HA -0.01 0.04 0.35 -0.75 4.39 4.02 3hy2Y1 THR 133 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 3hy2Y1 THR 133 HG23 -0.05 0.03 -0.09 -0.04 1.22 1.06 3hy2Y1 PRO 134 HA -0.01 0.10 0.47 -0.51 4.44 4.49 3hy2Y1 PRO 134 HB2 -0.06 -0.05 -0.16 -0.04 2.28 1.97 3hy2Y1 PRO 134 HB3 -0.00 0.08 0.03 -0.04 2.02 2.09 3hy2Y1 PRO 134 HG2 -0.05 -0.08 -0.01 -0.04 2.03 1.85 3hy2Y1 PRO 134 HG3 0.05 0.07 0.02 -0.04 2.03 2.13 3hy2Y1 PRO 134 HD2 -0.02 -0.01 0.18 -0.04 3.68 3.79 3hy2Y1 PRO 134 HD3 0.04 0.37 0.25 -0.04 3.65 4.27 3hy2Y1 ASP 135 H -0.02 0.18 0.03 -0.55 8.40 8.03 3hy2Y1 ASP 135 HA -0.03 0.11 0.54 -0.75 4.63 4.49 3hy2Y1 ASP 135 HB2 -0.01 0.05 0.10 -0.04 2.71 2.81 3hy2Y1 ASP 135 HB3 -0.01 -0.03 0.19 -0.04 2.70 2.82 3hy2Y1 LEU 136 H -0.10 0.41 -0.10 -0.55 8.37 8.04 3hy2Y1 LEU 136 HA -0.22 0.02 0.29 -0.75 4.35 3.69 3hy2Y1 LEU 136 HB2 -0.16 0.01 0.05 -0.04 1.64 1.50 3hy2Y1 LEU 136 HB3 -0.52 -0.04 -0.13 -0.04 1.64 0.90 3hy2Y1 LEU 136 HG -0.20 0.19 -0.09 -0.04 1.64 1.49 3hy2Y1 LEU 136 HD13 -0.20 0.00 -0.13 -0.04 0.93 0.56 3hy2Y1 LEU 136 HD23 -0.78 0.00 -0.12 -0.04 0.89 -0.05 3hy2Y1 GLN 137 H 0.07 0.21 0.09 -0.55 8.47 8.30 3hy2Y1 GLN 137 HA 0.06 0.02 0.71 -0.75 4.36 4.40 3hy2Y1 GLN 137 HB2 0.10 0.07 0.09 -0.04 2.15 2.36 3hy2Y1 GLN 137 HB3 0.06 0.02 0.05 -0.04 2.02 2.12 3hy2Y1 GLN 137 HG2 0.03 0.20 -0.07 -0.04 2.40 2.52 3hy2Y1 GLN 137 HG3 0.03 0.03 -0.01 -0.04 2.39 2.41 3hy2Y1 GLN 137 HE21 0.00 -0.02 -0.13 -0.04 6.97 6.78 3hy2Y1 GLN 137 HE22 0.00 0.24 -0.40 -0.04 7.69 7.49