============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 7 1.000 -3.998 -12.122 -19.646 -99.200 -91.000 PHE 20 1.000 -0.614 0.065 -0.228 -99.200 -91.000 TYR 21 0.840 6.904 4.078 0.733 -99.200 -91.000 TYR 27 0.840 10.607 14.732 8.820 -99.200 -91.000 PHE 28 1.000 2.719 7.205 8.004 -99.200 -91.000 TYR 33 0.840 -3.435 -2.232 5.432 -99.200 -91.000 PHE 40 1.000 -7.927 -5.098 0.721 -99.200 -91.000 PHE 43 1.000 -6.563 1.319 -6.898 -99.200 -91.000 TYR 66 0.840 -7.969 9.094 -7.674 -99.200 -91.000 TYR 68 0.840 -0.401 8.540 -10.018 -99.200 -91.000 TYR 88 0.840 1.630 0.039 -5.990 -99.200 -91.000 PHE 95 1.000 1.376 17.671 -11.490 -99.200 -91.000 PHE 96 1.000 5.057 11.257 -7.689 -99.200 -91.000 TYR 101 0.840 7.394 8.677 -2.567 -99.200 -91.000 TRP 109 1.040 9.862 -2.275 2.704 -99.200 -91.000 TRP6 109 1.020 8.651 -3.086 0.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjdA12 GLY 38 HA2 0.01 -0.05 0.13 -0.51 4.01 3.60 1mjdA12 GLY 38 HA3 0.01 -0.03 0.21 -0.51 4.01 3.69 1mjdA12 ALA 39 H 0.01 0.32 0.10 -0.55 8.40 8.28 1mjdA12 ALA 39 HA 0.02 -0.01 0.38 -0.75 4.34 3.98 1mjdA12 ALA 39 HB3 0.03 0.04 -0.12 -0.04 1.41 1.32 1mjdA12 MET 40 H 0.02 0.08 0.08 -0.55 8.47 8.10 1mjdA12 MET 40 HA 0.01 0.20 0.73 -0.75 4.52 4.71 1mjdA12 MET 40 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 1mjdA12 MET 40 HB3 0.01 -0.14 0.21 -0.04 2.03 2.07 1mjdA12 MET 40 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 1mjdA12 MET 40 HG3 0.01 0.02 -0.17 -0.04 2.56 2.38 1mjdA12 MET 40 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.05 1mjdA12 ASP 41 H 0.02 0.04 0.10 -0.55 8.40 8.01 1mjdA12 ASP 41 HA 0.01 0.23 0.61 -0.75 4.63 4.73 1mjdA12 ASP 41 HB2 0.01 -0.05 0.18 -0.04 2.71 2.80 1mjdA12 ASP 41 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.62 1mjdA12 PRO 42 HA 0.04 0.07 0.46 -0.51 4.44 4.49 1mjdA12 PRO 42 HB2 0.02 0.02 0.12 -0.04 2.28 2.39 1mjdA12 PRO 42 HB3 0.02 0.08 0.01 -0.04 2.02 2.09 1mjdA12 PRO 42 HG2 0.02 -0.00 0.17 -0.04 2.03 2.17 1mjdA12 PRO 42 HG3 0.02 0.08 0.10 -0.04 2.03 2.18 1mjdA12 PRO 42 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 1mjdA12 PRO 42 HD3 0.02 0.51 0.37 -0.04 3.65 4.50 1mjdA12 GLU 43 H 0.08 0.17 0.08 -0.55 8.60 8.39 1mjdA12 GLU 43 HA 0.06 0.16 0.54 -0.75 4.29 4.31 1mjdA12 GLU 43 HB2 0.06 -0.02 -0.46 -0.04 2.09 1.63 1mjdA12 GLU 43 HB3 0.12 -0.01 -0.09 -0.04 1.99 1.97 1mjdA12 GLU 43 HG2 0.07 -0.03 0.05 -0.04 2.34 2.40 1mjdA12 GLU 43 HG3 0.04 0.14 0.10 -0.04 2.34 2.58 1mjdA12 PHE 44 H 0.21 0.18 0.09 -0.55 8.34 8.27 1mjdA12 PHE 44 HA 0.01 0.19 0.60 -0.75 4.62 4.66 1mjdA12 PHE 44 HB2 0.00 -0.01 0.14 -0.04 3.15 3.24 1mjdA12 PHE 44 HB3 0.01 0.03 0.22 -0.04 3.06 3.27 1mjdA12 PHE 44 HD2 0.01 -0.00 0.01 -0.04 7.28 7.25 1mjdA12 PHE 44 HE2 0.01 0.01 0.01 -0.04 7.38 7.36 1mjdA12 PHE 44 HZ 0.01 0.01 0.01 -0.04 7.32 7.30 1mjdA12 ALA 45 H 0.05 0.15 -0.88 -0.55 8.40 7.17 1mjdA12 ALA 45 HA 0.02 0.16 0.41 -0.75 4.34 4.17 1mjdA12 ALA 45 HB3 0.02 0.01 0.01 -0.04 1.41 1.40 1mjdA12 LEU 46 H -0.11 0.61 -0.20 -0.55 8.37 8.13 1mjdA12 LEU 46 HA -0.09 0.01 0.54 -0.75 4.35 4.06 1mjdA12 LEU 46 HB2 -0.15 -0.02 0.01 -0.04 1.64 1.44 1mjdA12 LEU 46 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.29 1mjdA12 LEU 46 HG -0.13 0.08 0.23 -0.04 1.64 1.77 1mjdA12 LEU 46 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1mjdA12 LEU 46 HD23 -0.58 -0.00 0.07 -0.04 0.89 0.33 1mjdA12 SER 47 H -0.04 0.12 0.13 -0.55 8.46 8.12 1mjdA12 SER 47 HA -0.02 -0.04 0.40 -0.75 4.49 4.08 1mjdA12 SER 47 HB2 -0.02 0.21 0.08 -0.04 3.95 4.17 1mjdA12 SER 47 HB3 -0.01 0.00 -0.04 -0.04 3.93 3.84 1mjdA12 ASN 48 H -0.01 0.12 0.08 -0.55 8.53 8.18 1mjdA12 ASN 48 HA 0.00 0.19 0.47 -0.75 4.76 4.67 1mjdA12 ASN 48 HB2 -0.00 -0.02 0.07 -0.04 2.88 2.89 1mjdA12 ASN 48 HB3 0.00 0.01 0.02 -0.04 2.79 2.77 1mjdA12 ASN 48 HD21 0.01 0.02 0.06 -0.04 7.03 7.07 1mjdA12 ASN 48 HD22 0.01 -0.00 0.24 -0.04 7.74 7.94 1mjdA12 GLU 49 H -0.00 0.01 -0.61 -0.55 8.60 7.45 1mjdA12 GLU 49 HA 0.01 0.09 0.53 -0.75 4.29 4.17 1mjdA12 GLU 49 HB2 0.00 0.02 -0.00 -0.04 2.09 2.07 1mjdA12 GLU 49 HB3 0.00 0.13 -0.19 -0.04 1.99 1.89 1mjdA12 GLU 49 HG2 -0.00 -0.08 0.09 -0.04 2.34 2.31 1mjdA12 GLU 49 HG3 0.00 0.01 -0.00 -0.04 2.34 2.31 1mjdA12 LYS 50 H 0.02 0.14 0.06 -0.55 8.42 8.09 1mjdA12 LYS 50 HA 0.01 0.10 0.73 -0.75 4.32 4.42 1mjdA12 LYS 50 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 1mjdA12 LYS 50 HB3 0.03 0.04 0.12 -0.04 1.79 1.94 1mjdA12 LYS 50 HG2 0.01 0.00 -0.08 -0.04 1.46 1.35 1mjdA12 LYS 50 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 1mjdA12 LYS 50 HD2 0.02 0.07 0.06 -0.04 1.69 1.79 1mjdA12 LYS 50 HD3 0.03 -0.03 0.03 -0.04 1.68 1.67 1mjdA12 LYS 50 HE2 0.01 -0.05 0.03 -0.04 2.99 2.94 1mjdA12 LYS 50 HE3 -0.01 0.10 0.00 -0.04 2.99 3.04 1mjdA12 LYS 51 H 0.02 0.10 0.18 -0.55 8.42 8.16 1mjdA12 LYS 51 HA 0.02 0.10 0.54 -0.75 4.32 4.23 1mjdA12 LYS 51 HB2 0.02 -0.11 0.20 -0.04 1.87 1.93 1mjdA12 LYS 51 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1mjdA12 LYS 51 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 1mjdA12 LYS 51 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1mjdA12 LYS 51 HD2 0.01 0.01 0.06 -0.04 1.69 1.73 1mjdA12 LYS 51 HD3 0.01 -0.02 0.13 -0.04 1.68 1.76 1mjdA12 LYS 51 HE2 0.03 -0.00 0.07 -0.04 2.99 3.05 1mjdA12 LYS 51 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1mjdA12 ALA 52 H 0.03 0.06 0.12 -0.55 8.40 8.06 1mjdA12 ALA 52 HA 0.06 0.19 0.58 -0.75 4.34 4.43 1mjdA12 ALA 52 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.35 1mjdA12 LYS 53 H 0.09 0.05 0.24 -0.55 8.42 8.25 1mjdA12 LYS 53 HA 0.08 0.07 0.77 -0.75 4.32 4.49 1mjdA12 LYS 53 HB2 0.13 -0.02 0.00 -0.04 1.87 1.94 1mjdA12 LYS 53 HB3 0.13 0.02 -0.39 -0.04 1.79 1.52 1mjdA12 LYS 53 HG2 0.08 0.11 -0.66 -0.04 1.46 0.95 1mjdA12 LYS 53 HG3 0.11 0.12 -0.13 -0.04 1.46 1.52 1mjdA12 LYS 53 HD2 0.10 0.24 0.09 -0.04 1.69 2.08 1mjdA12 LYS 53 HD3 0.09 -0.16 -0.06 -0.04 1.68 1.51 1mjdA12 LYS 53 HE2 0.06 0.04 0.08 -0.04 2.99 3.12 1mjdA12 LYS 53 HE3 0.06 0.04 -0.03 -0.04 2.99 3.02 1mjdA12 LYS 54 H 0.09 0.09 0.17 -0.55 8.42 8.22 1mjdA12 LYS 54 HA 0.07 0.24 0.83 -0.75 4.32 4.70 1mjdA12 LYS 54 HB2 0.10 -0.07 0.20 -0.04 1.87 2.05 1mjdA12 LYS 54 HB3 0.20 0.04 -0.01 -0.04 1.79 1.98 1mjdA12 LYS 54 HG2 0.05 -0.07 -0.10 -0.04 1.46 1.30 1mjdA12 LYS 54 HG3 0.07 0.06 -0.06 -0.04 1.46 1.48 1mjdA12 LYS 54 HD2 0.08 0.09 -0.13 -0.04 1.69 1.70 1mjdA12 LYS 54 HD3 0.07 0.05 -0.05 -0.04 1.68 1.71 1mjdA12 LYS 54 HE2 -0.00 -0.03 -0.39 -0.04 2.99 2.52 1mjdA12 LYS 54 HE3 0.01 -0.05 -0.12 -0.04 2.99 2.80 1mjdA12 VAL 55 H -0.03 0.59 0.33 -0.55 8.24 8.59 1mjdA12 VAL 55 HA 0.17 0.17 0.92 -0.75 4.13 4.64 1mjdA12 VAL 55 HB 0.18 -0.03 -0.23 -0.04 2.12 2.01 1mjdA12 VAL 55 HG13 0.32 0.01 -0.31 -0.04 0.97 0.95 1mjdA12 VAL 55 HG23 -0.69 0.07 -0.10 -0.04 0.95 0.18 1mjdA12 ARG 56 H -0.30 0.83 0.25 -0.55 8.46 8.69 1mjdA12 ARG 56 HA -0.53 0.12 0.83 -0.75 4.34 4.00 1mjdA12 ARG 56 HB2 -2.50 0.03 0.05 -0.04 1.90 -0.57 1mjdA12 ARG 56 HB3 -0.76 -0.01 0.06 -0.04 1.80 1.05 1mjdA12 ARG 56 HG2 -0.81 0.04 -0.17 -0.04 1.67 0.69 1mjdA12 ARG 56 HG3 -1.90 -0.09 -0.13 -0.04 1.67 -0.49 1mjdA12 ARG 56 HD2 -1.13 -0.04 -0.10 -0.04 3.22 1.91 1mjdA12 ARG 56 HD3 -1.01 0.11 -0.21 -0.04 3.22 2.07 1mjdA12 PHE 57 H -0.21 0.55 0.17 -0.55 8.34 8.30 1mjdA12 PHE 57 HA 0.08 0.06 0.77 -0.75 4.62 4.79 1mjdA12 PHE 57 HB2 -0.07 0.28 0.20 -0.04 3.15 3.52 1mjdA12 PHE 57 HB3 -0.02 -0.04 -0.09 -0.04 3.06 2.88 1mjdA12 PHE 57 HD2 -0.02 0.01 -0.22 -0.04 7.28 7.01 1mjdA12 PHE 57 HE2 0.04 -0.02 -0.19 -0.04 7.38 7.17 1mjdA12 PHE 57 HZ -0.07 -0.03 -0.19 -0.04 7.32 6.99 1mjdA12 TYR 58 H 0.39 0.72 0.41 -0.55 8.29 9.26 1mjdA12 TYR 58 HA 0.14 0.17 0.89 -0.75 4.56 5.01 1mjdA12 TYR 58 HB2 -0.04 -0.07 0.03 -0.04 3.06 2.94 1mjdA12 TYR 58 HB3 0.22 -0.02 -0.03 -0.04 2.98 3.11 1mjdA12 TYR 58 HD2 0.07 0.09 0.10 -0.04 7.15 7.36 1mjdA12 TYR 58 HE2 -0.13 0.05 0.04 -0.04 6.85 6.76 1mjdA12 ARG 59 H 0.33 0.24 0.04 -0.55 8.46 8.51 1mjdA12 ARG 59 HA 0.12 0.05 0.85 -0.75 4.34 4.61 1mjdA12 ARG 59 HB2 0.15 0.00 0.07 -0.04 1.90 2.09 1mjdA12 ARG 59 HB3 0.05 0.07 -0.11 -0.04 1.80 1.77 1mjdA12 ARG 59 HG2 -0.01 -0.02 -0.10 -0.04 1.67 1.50 1mjdA12 ARG 59 HG3 0.05 -0.03 -0.13 -0.04 1.67 1.52 1mjdA12 ARG 59 HD2 -0.13 0.19 -0.03 -0.04 3.22 3.21 1mjdA12 ARG 59 HD3 -0.08 -0.00 -0.06 -0.04 3.22 3.04 1mjdA12 ASN 60 H 0.12 0.36 0.22 -0.55 8.53 8.69 1mjdA12 ASN 60 HA 0.17 -0.06 0.29 -0.75 4.76 4.41 1mjdA12 ASN 60 HB2 0.14 -0.01 0.01 -0.04 2.88 2.97 1mjdA12 ASN 60 HB3 0.09 0.10 0.16 -0.04 2.79 3.10 1mjdA12 ASN 60 HD21 0.10 0.01 -0.03 -0.04 7.03 7.07 1mjdA12 ASN 60 HD22 0.03 -0.12 -0.14 -0.04 7.74 7.46 1mjdA12 GLY 61 H -0.02 0.08 0.13 -0.55 8.43 8.07 1mjdA12 GLY 61 HA2 -0.06 -0.03 0.29 -0.51 4.01 3.70 1mjdA12 GLY 61 HA3 -0.01 0.11 0.41 -0.51 4.01 4.00 1mjdA12 ASP 62 H 0.04 0.08 -0.16 -0.55 8.40 7.81 1mjdA12 ASP 62 HA 0.08 0.12 0.62 -0.75 4.63 4.69 1mjdA12 ASP 62 HB2 0.07 0.14 -0.40 -0.04 2.71 2.48 1mjdA12 ASP 62 HB3 0.19 -0.07 0.13 -0.04 2.70 2.91 1mjdA12 ARG 63 H 0.04 0.21 -0.04 -0.55 8.46 8.11 1mjdA12 ARG 63 HA -0.01 0.14 0.47 -0.75 4.34 4.19 1mjdA12 ARG 63 HB2 -0.15 0.07 0.12 -0.04 1.90 1.90 1mjdA12 ARG 63 HB3 -0.12 -0.07 0.05 -0.04 1.80 1.62 1mjdA12 ARG 63 HG2 0.05 -0.01 -0.12 -0.04 1.67 1.56 1mjdA12 ARG 63 HG3 -0.18 0.05 -0.09 -0.04 1.67 1.42 1mjdA12 ARG 63 HD2 -0.07 -0.05 -0.02 -0.04 3.22 3.05 1mjdA12 ARG 63 HD3 0.03 0.02 -0.04 -0.04 3.22 3.18 1mjdA12 TYR 64 H 0.19 0.04 -0.58 -0.55 8.29 7.39 1mjdA12 TYR 64 HA 0.06 0.24 0.86 -0.75 4.56 4.97 1mjdA12 TYR 64 HB2 0.04 -0.05 0.06 -0.04 3.06 3.07 1mjdA12 TYR 64 HB3 0.06 0.05 0.20 -0.04 2.98 3.25 1mjdA12 TYR 64 HD2 0.02 -0.02 -0.04 -0.04 7.15 7.07 1mjdA12 TYR 64 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.79 1mjdA12 PHE 65 H 0.14 0.07 -0.30 -0.55 8.34 7.71 1mjdA12 PHE 65 HA 0.06 0.14 0.51 -0.75 4.62 4.58 1mjdA12 PHE 65 HB2 0.06 0.12 -0.09 -0.04 3.15 3.20 1mjdA12 PHE 65 HB3 0.06 0.05 -0.12 -0.04 3.06 3.00 1mjdA12 PHE 65 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.26 1mjdA12 PHE 65 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.32 1mjdA12 PHE 65 HZ -0.00 0.07 -0.08 -0.04 7.32 7.26 1mjdA12 LYS 66 H 0.08 0.05 0.03 -0.55 8.42 8.03 1mjdA12 LYS 66 HA -0.00 0.05 0.41 -0.75 4.32 4.02 1mjdA12 LYS 66 HB2 -0.35 0.26 0.48 -0.04 1.87 2.22 1mjdA12 LYS 66 HB3 -0.18 -0.03 0.08 -0.04 1.79 1.62 1mjdA12 LYS 66 HG2 -0.06 -0.21 -0.46 -0.04 1.46 0.69 1mjdA12 LYS 66 HG3 -0.11 0.06 -0.16 -0.04 1.46 1.22 1mjdA12 LYS 66 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 1mjdA12 LYS 66 HD3 -0.02 0.02 0.03 -0.04 1.68 1.67 1mjdA12 LYS 66 HE2 -0.02 0.06 0.02 -0.04 2.99 3.01 1mjdA12 LYS 66 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.83 1mjdA12 GLY 67 H -1.07 0.54 -0.24 -0.55 8.43 7.11 1mjdA12 GLY 67 HA2 -0.12 -0.11 0.33 -0.51 4.01 3.59 1mjdA12 GLY 67 HA3 -0.49 0.34 0.96 -0.51 4.01 4.31 1mjdA12 ILE 68 H -0.05 0.46 0.27 -0.55 8.25 8.39 1mjdA12 ILE 68 HA -0.12 0.17 1.00 -0.75 4.18 4.48 1mjdA12 ILE 68 HB 0.13 0.05 -0.05 -0.04 1.89 1.98 1mjdA12 ILE 68 HG12 0.28 0.07 -0.29 -0.04 1.49 1.51 1mjdA12 ILE 68 HG13 0.10 -0.03 0.10 -0.04 1.21 1.34 1mjdA12 ILE 68 HG23 0.10 0.00 -0.06 -0.04 0.93 0.93 1mjdA12 ILE 68 HD13 0.24 -0.00 -0.04 -0.04 0.88 1.04 1mjdA12 VAL 69 H -0.05 0.17 0.18 -0.55 8.24 7.99 1mjdA12 VAL 69 HA -0.20 0.16 0.91 -0.75 4.13 4.25 1mjdA12 VAL 69 HB -0.01 0.00 0.12 -0.04 2.12 2.18 1mjdA12 VAL 69 HG13 0.04 0.05 -0.09 -0.04 0.97 0.93 1mjdA12 VAL 69 HG23 -0.10 -0.02 -0.06 -0.04 0.95 0.73 1mjdA12 TYR 70 H -0.24 0.52 0.38 -0.55 8.29 8.40 1mjdA12 TYR 70 HA -0.07 0.16 0.87 -0.75 4.56 4.77 1mjdA12 TYR 70 HB2 -0.41 -0.02 -0.09 -0.04 3.06 2.51 1mjdA12 TYR 70 HB3 -0.13 0.04 -0.13 -0.04 2.98 2.71 1mjdA12 TYR 70 HD2 0.07 0.06 -0.27 -0.04 7.15 6.97 1mjdA12 TYR 70 HE2 0.12 0.00 -0.04 -0.04 6.85 6.89 1mjdA12 ALA 71 H -0.09 0.18 0.18 -0.55 8.40 8.12 1mjdA12 ALA 71 HA 0.05 0.36 0.94 -0.75 4.34 4.93 1mjdA12 ALA 71 HB3 0.00 -0.00 0.01 -0.04 1.41 1.37 1mjdA12 VAL 72 H 0.12 0.31 0.32 -0.55 8.24 8.44 1mjdA12 VAL 72 HA 0.46 0.13 0.87 -0.75 4.13 4.84 1mjdA12 VAL 72 HB 0.17 0.03 -0.02 -0.04 2.12 2.26 1mjdA12 VAL 72 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.03 1mjdA12 VAL 72 HG23 0.16 0.09 -0.41 -0.04 0.95 0.74 1mjdA12 SER 73 H 0.28 0.24 0.19 -0.55 8.46 8.62 1mjdA12 SER 73 HA 0.11 0.28 0.58 -0.75 4.49 4.70 1mjdA12 SER 73 HB2 0.06 -0.06 -0.33 -0.04 3.95 3.58 1mjdA12 SER 73 HB3 0.03 -0.16 -0.08 -0.04 3.93 3.68 1mjdA12 SER 74 H 0.07 0.31 0.09 -0.55 8.46 8.38 1mjdA12 SER 74 HA 0.08 0.25 0.38 -0.75 4.49 4.45 1mjdA12 SER 74 HB2 0.04 0.07 0.03 -0.04 3.95 4.05 1mjdA12 SER 74 HB3 0.06 -0.00 0.11 -0.04 3.93 4.05 1mjdA12 ASP 75 H 0.02 -0.03 -0.54 -0.55 8.40 7.30 1mjdA12 ASP 75 HA -0.01 0.18 0.50 -0.75 4.63 4.54 1mjdA12 ASP 75 HB2 -0.01 -0.06 -0.01 -0.04 2.71 2.59 1mjdA12 ASP 75 HB3 -0.04 0.04 -0.12 -0.04 2.70 2.54 1mjdA12 ARG 76 H -0.06 0.10 -0.23 -0.55 8.46 7.72 1mjdA12 ARG 76 HA -0.27 0.19 0.71 -0.75 4.34 4.21 1mjdA12 ARG 76 HB2 -0.19 -0.15 0.12 -0.04 1.90 1.63 1mjdA12 ARG 76 HB3 -1.09 0.04 -0.04 -0.04 1.80 0.67 1mjdA12 ARG 76 HG2 -0.24 0.07 -0.01 -0.04 1.67 1.45 1mjdA12 ARG 76 HG3 -0.14 -0.06 -0.08 -0.04 1.67 1.35 1mjdA12 ARG 76 HD2 -0.11 0.01 -0.06 -0.04 3.22 3.02 1mjdA12 ARG 76 HD3 -0.39 0.02 -0.01 -0.04 3.22 2.81 1mjdA12 PHE 77 H 0.01 0.59 0.10 -0.55 8.34 8.49 1mjdA12 PHE 77 HA 0.02 0.16 0.90 -0.75 4.62 4.95 1mjdA12 PHE 77 HB2 0.05 -0.03 0.04 -0.04 3.15 3.17 1mjdA12 PHE 77 HB3 0.02 -0.05 -0.00 -0.04 3.06 2.99 1mjdA12 PHE 77 HD2 0.04 -0.10 -0.11 -0.04 7.28 7.07 1mjdA12 PHE 77 HE2 0.10 0.21 0.09 -0.04 7.38 7.73 1mjdA12 PHE 77 HZ 0.22 0.03 -0.00 -0.04 7.32 7.54 1mjdA12 ARG 78 H 0.11 0.19 0.08 -0.55 8.46 8.29 1mjdA12 ARG 78 HA 0.07 0.22 0.44 -0.75 4.34 4.31 1mjdA12 ARG 78 HB2 0.06 -0.03 0.14 -0.04 1.90 2.03 1mjdA12 ARG 78 HB3 0.05 -0.03 -0.02 -0.04 1.80 1.77 1mjdA12 ARG 78 HG2 0.03 0.01 0.07 -0.04 1.67 1.73 1mjdA12 ARG 78 HG3 0.03 0.10 0.02 -0.04 1.67 1.78 1mjdA12 ARG 78 HD2 0.03 -0.04 0.02 -0.04 3.22 3.19 1mjdA12 ARG 78 HD3 0.02 -0.01 0.01 -0.04 3.22 3.21 1mjdA12 SER 79 H 0.14 0.07 -0.20 -0.55 8.46 7.92 1mjdA12 SER 79 HA 0.10 0.17 0.46 -0.75 4.49 4.47 1mjdA12 SER 79 HB2 0.08 -0.04 0.23 -0.04 3.95 4.18 1mjdA12 SER 79 HB3 0.06 0.26 -0.23 -0.04 3.93 3.99 1mjdA12 PHE 80 H 0.18 0.27 0.18 -0.55 8.34 8.42 1mjdA12 PHE 80 HA -0.09 0.07 0.33 -0.75 4.62 4.18 1mjdA12 PHE 80 HB2 -0.05 0.07 0.02 -0.04 3.15 3.15 1mjdA12 PHE 80 HB3 -0.06 0.03 0.13 -0.04 3.06 3.12 1mjdA12 PHE 80 HD2 -0.11 -0.04 -0.18 -0.04 7.28 6.90 1mjdA12 PHE 80 HE2 -0.19 -0.01 -0.04 -0.04 7.38 7.10 1mjdA12 PHE 80 HZ -0.19 -0.24 0.08 -0.04 7.32 6.93 1mjdA12 ASP 81 H 0.09 0.11 -0.11 -0.55 8.40 7.94 1mjdA12 ASP 81 HA -0.13 0.19 0.39 -0.75 4.63 4.31 1mjdA12 ASP 81 HB2 0.02 -0.07 0.07 -0.04 2.71 2.69 1mjdA12 ASP 81 HB3 -0.02 0.08 -0.07 -0.04 2.70 2.65 1mjdA12 ALA 82 H 0.00 0.03 -0.44 -0.55 8.40 7.45 1mjdA12 ALA 82 HA 0.03 0.15 0.44 -0.75 4.34 4.20 1mjdA12 ALA 82 HB3 0.16 -0.00 0.09 -0.04 1.41 1.63 1mjdA12 LEU 83 H -0.17 0.36 -0.17 -0.55 8.37 7.85 1mjdA12 LEU 83 HA -1.19 0.08 0.41 -0.75 4.35 2.89 1mjdA12 LEU 83 HB2 -0.60 -0.02 0.05 -0.04 1.64 1.03 1mjdA12 LEU 83 HB3 -0.53 0.12 0.12 -0.04 1.64 1.31 1mjdA12 LEU 83 HG -0.46 0.01 -0.30 -0.04 1.64 0.85 1mjdA12 LEU 83 HD13 -0.98 -0.01 -0.03 -0.04 0.93 -0.13 1mjdA12 LEU 83 HD23 -0.12 -0.01 -0.14 -0.04 0.89 0.58 1mjdA12 LEU 84 H -0.48 0.64 -0.12 -0.55 8.37 7.86 1mjdA12 LEU 84 HA -0.41 -0.03 0.29 -0.75 4.35 3.45 1mjdA12 LEU 84 HB2 -0.38 0.02 0.12 -0.04 1.64 1.36 1mjdA12 LEU 84 HB3 -0.32 0.19 -0.02 -0.04 1.64 1.45 1mjdA12 LEU 84 HG -1.24 -0.05 -0.09 -0.04 1.64 0.21 1mjdA12 LEU 84 HD13 -0.40 -0.04 -0.13 -0.04 0.93 0.32 1mjdA12 LEU 84 HD23 -0.41 -0.02 -0.48 -0.04 0.89 -0.07 1mjdA12 ALA 85 H -0.16 0.26 -0.56 -0.55 8.40 7.39 1mjdA12 ALA 85 HA -0.08 0.07 0.44 -0.75 4.34 4.01 1mjdA12 ALA 85 HB3 -0.02 0.05 0.14 -0.04 1.41 1.55 1mjdA12 ASP 86 H -0.02 0.47 -0.08 -0.55 8.40 8.21 1mjdA12 ASP 86 HA 0.07 0.06 0.51 -0.75 4.63 4.52 1mjdA12 ASP 86 HB2 0.38 0.06 0.16 -0.04 2.71 3.27 1mjdA12 ASP 86 HB3 0.21 0.05 0.08 -0.04 2.70 3.00 1mjdA12 LEU 87 H -0.18 0.69 -0.15 -0.55 8.37 8.18 1mjdA12 LEU 87 HA -0.30 0.00 0.38 -0.75 4.35 3.68 1mjdA12 LEU 87 HB2 -0.27 0.13 0.12 -0.04 1.64 1.57 1mjdA12 LEU 87 HB3 -0.25 -0.08 -0.07 -0.04 1.64 1.20 1mjdA12 LEU 87 HG -0.35 0.06 -0.37 -0.04 1.64 0.94 1mjdA12 LEU 87 HD13 -0.53 -0.02 -0.17 -0.04 0.93 0.17 1mjdA12 LEU 87 HD23 -0.17 -0.03 -0.11 -0.04 0.89 0.54 1mjdA12 THR 88 H -0.12 0.57 -0.30 -0.55 8.28 7.88 1mjdA12 THR 88 HA -0.09 -0.15 0.36 -0.75 4.39 3.76 1mjdA12 THR 88 HB -0.05 0.05 -0.02 -0.04 4.32 4.26 1mjdA12 THR 88 HG23 -0.07 -0.03 0.06 -0.04 1.22 1.14 1mjdA12 ARG 89 H -0.04 0.27 -0.42 -0.55 8.46 7.71 1mjdA12 ARG 89 HA -0.01 0.05 0.47 -0.75 4.34 4.10 1mjdA12 ARG 89 HB2 0.04 0.18 0.23 -0.04 1.90 2.30 1mjdA12 ARG 89 HB3 0.04 -0.04 0.03 -0.04 1.80 1.79 1mjdA12 ARG 89 HG2 0.01 -0.03 0.05 -0.04 1.67 1.65 1mjdA12 ARG 89 HG3 0.00 0.08 0.08 -0.04 1.67 1.79 1mjdA12 ARG 89 HD2 0.03 0.01 -0.02 -0.04 3.22 3.20 1mjdA12 ARG 89 HD3 0.06 -0.02 0.06 -0.04 3.22 3.28 1mjdA12 SER 90 H -0.04 0.47 -0.01 -0.55 8.46 8.34 1mjdA12 SER 90 HA 0.07 0.09 0.55 -0.75 4.49 4.44 1mjdA12 SER 90 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 1mjdA12 SER 90 HB3 -0.25 -0.01 -0.02 -0.04 3.93 3.61 1mjdA12 LEU 91 H -0.08 0.72 -0.04 -0.55 8.37 8.43 1mjdA12 LEU 91 HA 0.00 0.13 0.65 -0.75 4.35 4.37 1mjdA12 LEU 91 HB2 -0.08 0.27 0.05 -0.04 1.64 1.83 1mjdA12 LEU 91 HB3 -0.06 -0.13 -0.04 -0.04 1.64 1.36 1mjdA12 LEU 91 HG 0.01 -0.00 -0.11 -0.04 1.64 1.50 1mjdA12 LEU 91 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.69 1mjdA12 LEU 91 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1mjdA12 SER 92 H -0.03 0.08 -0.65 -0.55 8.46 7.31 1mjdA12 SER 92 HA -0.05 -0.12 0.42 -0.75 4.49 3.99 1mjdA12 SER 92 HB2 -0.02 -0.10 -0.01 -0.04 3.95 3.78 1mjdA12 SER 92 HB3 -0.02 0.07 0.22 -0.04 3.93 4.16 1mjdA12 ASP 93 H -0.05 0.15 0.22 -0.55 8.40 8.17 1mjdA12 ASP 93 HA -0.06 0.16 0.58 -0.75 4.63 4.55 1mjdA12 ASP 93 HB2 -0.10 0.16 -0.04 -0.04 2.71 2.69 1mjdA12 ASP 93 HB3 -0.08 -0.50 0.22 -0.04 2.70 2.30 1mjdA12 ASN 94 H -0.05 0.00 0.15 -0.55 8.53 8.08 1mjdA12 ASN 94 HA -0.02 0.29 0.41 -0.75 4.76 4.68 1mjdA12 ASN 94 HB2 -0.02 -0.00 0.20 -0.04 2.88 3.02 1mjdA12 ASN 94 HB3 -0.02 0.18 -0.03 -0.04 2.79 2.88 1mjdA12 ASN 94 HD21 -0.02 0.01 0.00 -0.04 7.03 6.99 1mjdA12 ASN 94 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 1mjdA12 ILE 95 H -0.04 -0.16 0.10 -0.55 8.25 7.60 1mjdA12 ILE 95 HA -0.02 0.28 0.88 -0.75 4.18 4.57 1mjdA12 ILE 95 HB -0.05 -0.10 0.11 -0.04 1.89 1.81 1mjdA12 ILE 95 HG12 -0.03 -0.05 -0.32 -0.04 1.49 1.05 1mjdA12 ILE 95 HG13 -0.03 0.02 -0.03 -0.04 1.21 1.13 1mjdA12 ILE 95 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 1mjdA12 ILE 95 HD13 -0.02 0.06 0.06 -0.04 0.88 0.94 1mjdA12 ASN 96 H -0.05 -0.05 0.13 -0.55 8.53 8.02 1mjdA12 ASN 96 HA -0.00 0.24 0.72 -0.75 4.76 4.96 1mjdA12 ASN 96 HB2 -0.04 -0.08 -0.02 -0.04 2.88 2.70 1mjdA12 ASN 96 HB3 0.01 0.29 -0.08 -0.04 2.79 2.97 1mjdA12 ASN 96 HD21 0.02 -0.14 0.08 -0.04 7.03 6.95 1mjdA12 ASN 96 HD22 0.02 0.43 -0.06 -0.04 7.74 8.09 1mjdA12 LEU 97 H -0.03 -0.10 -0.11 -0.55 8.37 7.57 1mjdA12 LEU 97 HA 0.01 0.21 0.74 -0.75 4.35 4.55 1mjdA12 LEU 97 HB2 -0.04 0.03 -0.00 -0.04 1.64 1.58 1mjdA12 LEU 97 HB3 -0.03 -0.12 -0.21 -0.04 1.64 1.24 1mjdA12 LEU 97 HG -0.02 -0.02 -0.36 -0.04 1.64 1.21 1mjdA12 LEU 97 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.70 1mjdA12 LEU 97 HD23 0.00 0.00 -0.38 -0.04 0.89 0.47 1mjdA12 PRO 98 HA -0.00 0.11 0.17 -0.51 4.44 4.21 1mjdA12 PRO 98 HB2 0.02 -0.16 0.08 -0.04 2.28 2.18 1mjdA12 PRO 98 HB3 0.01 0.09 -0.01 -0.04 2.02 2.07 1mjdA12 PRO 98 HG2 0.03 -0.02 -0.02 -0.04 2.03 1.98 1mjdA12 PRO 98 HG3 0.02 0.13 -0.08 -0.04 2.03 2.06 1mjdA12 PRO 98 HD2 0.03 -0.03 0.09 -0.04 3.68 3.73 1mjdA12 PRO 98 HD3 0.01 0.39 -0.39 -0.04 3.65 3.62 1mjdA12 GLN 99 H 0.01 0.08 -0.11 -0.55 8.47 7.91 1mjdA12 GLN 99 HA -0.01 0.24 0.76 -0.75 4.36 4.59 1mjdA12 GLN 99 HB2 -0.00 0.02 -0.03 -0.04 2.15 2.09 1mjdA12 GLN 99 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1mjdA12 GLN 99 HG2 0.00 0.06 -0.09 -0.04 2.40 2.32 1mjdA12 GLN 99 HG3 0.01 -0.13 -0.10 -0.04 2.39 2.14 1mjdA12 GLN 99 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.88 1mjdA12 GLN 99 HE22 0.04 0.01 -0.04 -0.04 7.69 7.66 1mjdA12 GLY 100 H -0.02 -0.02 -0.71 -0.55 8.43 7.14 1mjdA12 GLY 100 HA2 -0.04 0.04 0.17 -0.51 4.01 3.67 1mjdA12 GLY 100 HA3 -0.05 0.27 0.72 -0.51 4.01 4.44 1mjdA12 VAL 101 H -0.08 0.16 -0.01 -0.55 8.24 7.76 1mjdA12 VAL 101 HA -0.06 -0.01 0.35 -0.75 4.13 3.66 1mjdA12 VAL 101 HB -0.18 0.06 0.05 -0.04 2.12 2.01 1mjdA12 VAL 101 HG13 -0.21 -0.03 -0.15 -0.04 0.97 0.54 1mjdA12 VAL 101 HG23 -0.10 -0.00 -0.18 -0.04 0.95 0.62 1mjdA12 ARG 102 H -0.04 0.32 0.38 -0.55 8.46 8.57 1mjdA12 ARG 102 HA -0.30 0.16 0.80 -0.75 4.34 4.25 1mjdA12 ARG 102 HB2 -0.06 -0.03 0.25 -0.04 1.90 2.02 1mjdA12 ARG 102 HB3 -0.98 -0.03 0.01 -0.04 1.80 0.77 1mjdA12 ARG 102 HG2 -0.16 0.07 -0.16 -0.04 1.67 1.37 1mjdA12 ARG 102 HG3 -0.09 -0.02 -0.04 -0.04 1.67 1.49 1mjdA12 ARG 102 HD2 -0.17 -0.00 -0.01 -0.04 3.22 3.00 1mjdA12 ARG 102 HD3 -0.23 -0.02 0.00 -0.04 3.22 2.93 1mjdA12 TYR 103 H 0.08 0.63 0.39 -0.55 8.29 8.83 1mjdA12 TYR 103 HA 0.17 0.21 0.80 -0.75 4.56 4.99 1mjdA12 TYR 103 HB2 0.09 -0.10 -0.15 -0.04 3.06 2.86 1mjdA12 TYR 103 HB3 0.01 -0.00 0.03 -0.04 2.98 2.98 1mjdA12 TYR 103 HD2 0.05 -0.03 -0.18 -0.04 7.15 6.94 1mjdA12 TYR 103 HE2 0.03 0.10 0.01 -0.04 6.85 6.95 1mjdA12 ILE 104 H 0.33 0.28 0.15 -0.55 8.25 8.46 1mjdA12 ILE 104 HA 0.03 0.36 1.11 -0.75 4.18 4.93 1mjdA12 ILE 104 HB 0.19 -0.01 0.11 -0.04 1.89 2.13 1mjdA12 ILE 104 HG12 -0.32 0.09 -0.28 -0.04 1.49 0.94 1mjdA12 ILE 104 HG13 -0.25 -0.02 -0.31 -0.04 1.21 0.59 1mjdA12 ILE 104 HG23 -0.37 0.01 -0.16 -0.04 0.93 0.36 1mjdA12 ILE 104 HD13 -0.59 -0.01 -0.18 -0.04 0.88 0.05 1mjdA12 TYR 105 H 0.21 0.82 0.35 -0.55 8.29 9.12 1mjdA12 TYR 105 HA 0.04 0.13 1.01 -0.75 4.56 4.99 1mjdA12 TYR 105 HB2 0.09 0.02 -0.01 -0.04 3.06 3.11 1mjdA12 TYR 105 HB3 -0.01 0.08 -0.05 -0.04 2.98 2.95 1mjdA12 TYR 105 HD2 -0.06 -0.11 -0.31 -0.04 7.15 6.63 1mjdA12 TYR 105 HE2 -0.13 0.04 -0.36 -0.04 6.85 6.36 1mjdA12 THR 106 H 0.24 0.36 0.24 -0.55 8.28 8.56 1mjdA12 THR 106 HA 0.08 0.20 0.59 -0.75 4.39 4.51 1mjdA12 THR 106 HB -0.01 -0.10 0.17 -0.04 4.32 4.33 1mjdA12 THR 106 HG23 0.07 0.04 0.10 -0.04 1.22 1.38 1mjdA12 ILE 107 H -0.15 0.27 0.30 -0.55 8.25 8.13 1mjdA12 ILE 107 HA -0.29 0.09 0.26 -0.75 4.18 3.49 1mjdA12 ILE 107 HB -0.17 0.18 0.25 -0.04 1.89 2.11 1mjdA12 ILE 107 HG12 -0.07 0.01 0.03 -0.04 1.49 1.41 1mjdA12 ILE 107 HG13 -0.06 -0.02 0.02 -0.04 1.21 1.11 1mjdA12 ILE 107 HG23 -0.04 -0.03 -0.00 -0.04 0.93 0.81 1mjdA12 ILE 107 HD13 -0.46 0.01 -0.04 -0.04 0.88 0.35 1mjdA12 ASP 108 H -0.04 -0.10 -0.54 -0.55 8.40 7.18 1mjdA12 ASP 108 HA 0.13 0.22 0.74 -0.75 4.63 4.97 1mjdA12 ASP 108 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1mjdA12 ASP 108 HB3 -0.07 -0.11 -0.04 -0.04 2.70 2.44 1mjdA12 GLY 109 H -0.13 0.06 -0.15 -0.55 8.43 7.66 1mjdA12 GLY 109 HA2 -0.54 -0.04 0.22 -0.51 4.01 3.15 1mjdA12 GLY 109 HA3 -2.46 0.17 0.49 -0.51 4.01 1.70 1mjdA12 SER 110 H -0.16 -0.08 -0.15 -0.55 8.46 7.52 1mjdA12 SER 110 HA -0.17 0.17 0.39 -0.75 4.49 4.13 1mjdA12 SER 110 HB2 -0.07 -0.06 0.06 -0.04 3.95 3.83 1mjdA12 SER 110 HB3 -0.03 -0.00 0.01 -0.04 3.93 3.87 1mjdA12 ARG 111 H 0.07 0.00 0.03 -0.55 8.46 8.01 1mjdA12 ARG 111 HA 0.15 0.22 0.71 -0.75 4.34 4.67 1mjdA12 ARG 111 HB2 -0.06 0.09 0.00 -0.04 1.90 1.89 1mjdA12 ARG 111 HB3 -0.01 0.11 -0.10 -0.04 1.80 1.76 1mjdA12 ARG 111 HG2 -0.01 0.06 -0.08 -0.04 1.67 1.60 1mjdA12 ARG 111 HG3 0.00 -0.19 0.04 -0.04 1.67 1.49 1mjdA12 ARG 111 HD2 0.00 -0.10 -0.12 -0.04 3.22 2.97 1mjdA12 ARG 111 HD3 -0.06 0.13 -0.34 -0.04 3.22 2.91 1mjdA12 LYS 112 H -0.38 0.20 0.12 -0.55 8.42 7.80 1mjdA12 LYS 112 HA -0.72 0.08 0.99 -0.75 4.32 3.92 1mjdA12 LYS 112 HB2 -1.17 -0.01 -0.14 -0.04 1.87 0.51 1mjdA12 LYS 112 HB3 -1.33 -0.02 0.03 -0.04 1.79 0.43 1mjdA12 LYS 112 HG2 -0.32 -0.07 -0.23 -0.04 1.46 0.80 1mjdA12 LYS 112 HG3 -0.26 0.13 -0.19 -0.04 1.46 1.09 1mjdA12 LYS 112 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 1mjdA12 LYS 112 HD3 -0.16 -0.04 -0.09 -0.04 1.68 1.34 1mjdA12 LYS 112 HE2 -0.19 0.00 -0.06 -0.04 2.99 2.69 1mjdA12 LYS 112 HE3 -0.22 -0.04 -0.01 -0.04 2.99 2.69 1mjdA12 ILE 113 H -0.26 0.69 0.35 -0.55 8.25 8.48 1mjdA12 ILE 113 HA -0.25 0.03 0.60 -0.75 4.18 3.81 1mjdA12 ILE 113 HB -0.31 0.02 0.04 -0.04 1.89 1.60 1mjdA12 ILE 113 HG12 0.04 -0.02 -0.07 -0.04 1.49 1.40 1mjdA12 ILE 113 HG13 -0.08 0.02 -0.14 -0.04 1.21 0.96 1mjdA12 ILE 113 HG23 -0.23 -0.09 -0.14 -0.04 0.93 0.43 1mjdA12 ILE 113 HD13 0.06 0.02 -0.09 -0.04 0.88 0.84 1mjdA12 GLY 114 H -0.36 0.06 0.24 -0.55 8.43 7.82 1mjdA12 GLY 114 HA2 -1.09 0.23 0.92 -0.51 4.01 3.56 1mjdA12 GLY 114 HA3 -0.37 0.07 0.31 -0.51 4.01 3.51 1mjdA12 SER 115 H -0.26 0.03 0.18 -0.55 8.46 7.86 1mjdA12 SER 115 HA -0.03 0.18 1.00 -0.75 4.49 4.89 1mjdA12 SER 115 HB2 -0.00 -0.11 0.04 -0.04 3.95 3.84 1mjdA12 SER 115 HB3 -0.03 0.13 0.06 -0.04 3.93 4.05 1mjdA12 MET 116 H 0.07 0.21 0.13 -0.55 8.47 8.33 1mjdA12 MET 116 HA 0.11 0.11 0.33 -0.75 4.52 4.31 1mjdA12 MET 116 HB2 0.11 -0.03 0.02 -0.04 2.15 2.21 1mjdA12 MET 116 HB3 0.10 0.10 -0.13 -0.04 2.03 2.06 1mjdA12 MET 116 HG2 0.14 0.07 -0.17 -0.04 2.63 2.62 1mjdA12 MET 116 HG3 0.13 -0.01 -0.09 -0.04 2.56 2.55 1mjdA12 MET 116 HE3 0.06 0.02 -0.23 -0.04 2.10 1.90 1mjdA12 ASP 117 H 0.05 0.01 -0.27 -0.55 8.40 7.64 1mjdA12 ASP 117 HA 0.07 0.16 0.34 -0.75 4.63 4.45 1mjdA12 ASP 117 HB2 0.05 -0.11 0.05 -0.04 2.71 2.66 1mjdA12 ASP 117 HB3 0.07 0.06 -0.06 -0.04 2.70 2.73 1mjdA12 GLU 118 H 0.03 0.22 -0.66 -0.55 8.60 7.65 1mjdA12 GLU 118 HA 0.07 0.16 0.57 -0.75 4.29 4.33 1mjdA12 GLU 118 HB2 -0.01 0.05 0.02 -0.04 2.09 2.11 1mjdA12 GLU 118 HB3 0.04 -0.01 0.08 -0.04 1.99 2.06 1mjdA12 GLU 118 HG2 0.00 -0.08 -0.12 -0.04 2.34 2.09 1mjdA12 GLU 118 HG3 -0.07 -0.21 0.09 -0.04 2.34 2.11 1mjdA12 LEU 119 H 0.10 0.36 -0.33 -0.55 8.37 7.95 1mjdA12 LEU 119 HA 0.38 -0.00 0.54 -0.75 4.35 4.51 1mjdA12 LEU 119 HB2 0.16 0.06 0.05 -0.04 1.64 1.88 1mjdA12 LEU 119 HB3 0.27 -0.01 -0.09 -0.04 1.64 1.77 1mjdA12 LEU 119 HG 0.09 0.01 0.12 -0.04 1.64 1.82 1mjdA12 LEU 119 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 1mjdA12 LEU 119 HD23 -0.13 -0.02 -0.22 -0.04 0.89 0.48 1mjdA12 GLU 120 H 0.23 0.11 0.16 -0.55 8.60 8.55 1mjdA12 GLU 120 HA 0.11 0.16 0.75 -0.75 4.29 4.56 1mjdA12 GLU 120 HB2 0.09 0.02 0.03 -0.04 2.09 2.18 1mjdA12 GLU 120 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 1mjdA12 GLU 120 HG2 0.08 0.03 -0.11 -0.04 2.34 2.30 1mjdA12 GLU 120 HG3 0.12 0.11 -0.09 -0.04 2.34 2.44 1mjdA12 GLU 121 H 0.08 0.10 0.13 -0.55 8.60 8.37 1mjdA12 GLU 121 HA 0.12 -0.09 0.43 -0.75 4.29 3.99 1mjdA12 GLU 121 HB2 0.05 0.02 0.12 -0.04 2.09 2.23 1mjdA12 GLU 121 HB3 0.05 0.02 0.12 -0.04 1.99 2.14 1mjdA12 GLU 121 HG2 0.07 -0.15 0.21 -0.04 2.34 2.43 1mjdA12 GLU 121 HG3 0.05 0.05 0.14 -0.04 2.34 2.55 1mjdA12 GLY 122 H 0.15 -0.02 0.33 -0.55 8.43 8.35 1mjdA12 GLY 122 HA2 0.46 -0.02 0.35 -0.51 4.01 4.28 1mjdA12 GLY 122 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.84 1mjdA12 GLU 123 H 0.30 0.30 -0.09 -0.55 8.60 8.57 1mjdA12 GLU 123 HA 0.18 0.16 0.81 -0.75 4.29 4.69 1mjdA12 GLU 123 HB2 0.18 0.21 0.04 -0.04 2.09 2.48 1mjdA12 GLU 123 HB3 -0.20 -0.13 -0.00 -0.04 1.99 1.62 1mjdA12 GLU 123 HG2 0.10 0.25 -0.23 -0.04 2.34 2.42 1mjdA12 GLU 123 HG3 0.08 -0.26 0.10 -0.04 2.34 2.22 1mjdA12 SER 124 H -0.12 0.16 0.17 -0.55 8.46 8.12 1mjdA12 SER 124 HA 0.06 0.30 1.04 -0.75 4.49 5.14 1mjdA12 SER 124 HB2 -0.12 -0.12 0.19 -0.04 3.95 3.85 1mjdA12 SER 124 HB3 -0.17 0.09 0.05 -0.04 3.93 3.87 1mjdA12 TYR 125 H 0.35 0.56 0.21 -0.55 8.29 8.85 1mjdA12 TYR 125 HA 0.03 0.21 1.02 -0.75 4.56 5.07 1mjdA12 TYR 125 HB2 0.36 -0.01 -0.09 -0.04 3.06 3.28 1mjdA12 TYR 125 HB3 -0.05 0.01 -0.04 -0.04 2.98 2.86 1mjdA12 TYR 125 HD2 0.24 0.16 -0.23 -0.04 7.15 7.28 1mjdA12 TYR 125 HE2 0.10 -0.02 -0.13 -0.04 6.85 6.76 1mjdA12 VAL 126 H 0.22 0.64 0.27 -0.55 8.24 8.82 1mjdA12 VAL 126 HA 0.10 0.36 1.04 -0.75 4.13 4.88 1mjdA12 VAL 126 HB 0.14 0.03 -0.07 -0.04 2.12 2.18 1mjdA12 VAL 126 HG13 0.21 -0.04 -0.21 -0.04 0.97 0.88 1mjdA12 VAL 126 HG23 -0.43 0.02 -0.24 -0.04 0.95 0.27 1mjdA12 CYS 127 H 0.09 0.72 0.44 -0.55 8.50 9.21 1mjdA12 CYS 127 HA -0.02 0.24 0.92 -0.75 4.58 4.97 1mjdA12 CYS 127 HB2 0.02 -0.05 0.18 -0.04 2.97 3.08 1mjdA12 CYS 127 HB3 -0.04 -0.01 -0.02 -0.04 2.97 2.87 1mjdA12 SER 128 H 0.12 0.84 0.41 -0.55 8.46 9.28 1mjdA12 SER 128 HA 0.13 0.18 0.90 -0.75 4.49 4.94 1mjdA12 SER 128 HB2 0.32 0.02 -0.11 -0.04 3.95 4.14 1mjdA12 SER 128 HB3 0.19 -0.05 0.06 -0.04 3.93 4.09 1mjdA12 SER 129 H 0.16 -0.04 0.20 -0.55 8.46 8.22 1mjdA12 SER 129 HA 0.40 0.12 0.72 -0.75 4.49 4.97 1mjdA12 SER 129 HB2 0.07 0.10 -0.20 -0.04 3.95 3.88 1mjdA12 SER 129 HB3 0.08 -0.07 0.04 -0.04 3.93 3.93 1mjdA12 ASP 130 H 0.11 0.05 0.18 -0.55 8.40 8.19 1mjdA12 ASP 130 HA 0.09 0.22 0.65 -0.75 4.63 4.84 1mjdA12 ASP 130 HB2 0.08 -0.01 -0.21 -0.04 2.71 2.53 1mjdA12 ASP 130 HB3 0.06 0.02 0.10 -0.04 2.70 2.84 1mjdA12 ASN 131 H 0.10 -0.06 0.14 -0.55 8.53 8.16 1mjdA12 ASN 131 HA 0.09 0.30 0.96 -0.75 4.76 5.35 1mjdA12 ASN 131 HB2 0.08 -0.11 0.03 -0.04 2.88 2.84 1mjdA12 ASN 131 HB3 0.06 0.09 0.04 -0.04 2.79 2.94 1mjdA12 ASN 131 HD21 0.09 -0.16 0.17 -0.04 7.03 7.10 1mjdA12 ASN 131 HD22 0.06 0.23 0.10 -0.04 7.74 8.09 1mjdA12 PHE 132 H 0.19 0.22 0.08 -0.55 8.34 8.27 1mjdA12 PHE 132 HA 0.01 0.15 0.63 -0.75 4.62 4.65 1mjdA12 PHE 132 HB2 0.01 -0.01 0.08 -0.04 3.15 3.18 1mjdA12 PHE 132 HB3 0.01 0.05 0.16 -0.04 3.06 3.24 1mjdA12 PHE 132 HD2 0.00 0.01 0.06 -0.04 7.28 7.30 1mjdA12 PHE 132 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.34 1mjdA12 PHE 132 HZ -0.01 -0.01 0.01 -0.04 7.32 7.28 1mjdA12 PHE 133 H 0.06 0.02 -0.79 -0.55 8.34 7.08 1mjdA12 PHE 133 HA -0.11 -0.07 0.25 -0.75 4.62 3.93 1mjdA12 PHE 133 HB2 -0.49 -0.01 -0.17 -0.04 3.15 2.43 1mjdA12 PHE 133 HB3 -0.47 0.27 -0.02 -0.04 3.06 2.79 1mjdA12 PHE 133 HD2 -0.19 -0.03 -0.12 -0.04 7.28 6.91 1mjdA12 PHE 133 HE2 -0.03 -0.01 -0.17 -0.04 7.38 7.13 1mjdA12 PHE 133 HZ 0.10 0.03 -0.38 -0.04 7.32 7.03 1mjdA12 LYS 134 H -1.12 0.15 0.06 -0.55 8.42 6.95 1mjdA12 LYS 134 HA -0.27 0.23 0.81 -0.75 4.32 4.34 1mjdA12 LYS 134 HB2 -0.23 -0.20 0.03 -0.04 1.87 1.43 1mjdA12 LYS 134 HB3 -0.24 0.02 -0.10 -0.04 1.79 1.43 1mjdA12 LYS 134 HG2 -0.08 0.23 -0.28 -0.04 1.46 1.28 1mjdA12 LYS 134 HG3 -0.07 -0.02 -0.12 -0.04 1.46 1.21 1mjdA12 LYS 134 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1mjdA12 LYS 134 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 1mjdA12 LYS 134 HE2 -0.05 0.11 0.13 -0.04 2.99 3.13 1mjdA12 LYS 134 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1mjdA12 LYS 135 H -0.21 0.21 0.06 -0.55 8.42 7.93 1mjdA12 LYS 135 HA -0.20 0.12 0.62 -0.75 4.32 4.11 1mjdA12 LYS 135 HB2 -0.05 -0.01 0.20 -0.04 1.87 1.98 1mjdA12 LYS 135 HB3 -0.03 0.01 0.08 -0.04 1.79 1.81 1mjdA12 LYS 135 HG2 0.08 -0.00 0.03 -0.04 1.46 1.53 1mjdA12 LYS 135 HG3 0.22 0.07 0.02 -0.04 1.46 1.73 1mjdA12 LYS 135 HD2 0.30 0.00 -0.11 -0.04 1.69 1.84 1mjdA12 LYS 135 HD3 0.04 -0.02 0.03 -0.04 1.68 1.70 1mjdA12 LYS 135 HE2 0.08 -0.02 0.00 -0.04 2.99 3.00 1mjdA12 LYS 135 HE3 0.13 0.05 -0.03 -0.04 2.99 3.10 1mjdA12 VAL 136 H -0.52 0.29 0.29 -0.55 8.24 7.75 1mjdA12 VAL 136 HA -0.22 0.24 0.89 -0.75 4.13 4.29 1mjdA12 VAL 136 HB -0.44 0.03 -0.07 -0.04 2.12 1.60 1mjdA12 VAL 136 HG13 -0.19 -0.00 -0.07 -0.04 0.97 0.67 1mjdA12 VAL 136 HG23 -0.83 -0.01 -0.13 -0.04 0.95 -0.06 1mjdA12 GLU 137 H -0.19 0.19 0.08 -0.55 8.60 8.13 1mjdA12 GLU 137 HA -0.08 0.06 0.58 -0.75 4.29 4.10 1mjdA12 GLU 137 HB2 -0.09 0.01 0.20 -0.04 2.09 2.16 1mjdA12 GLU 137 HB3 -0.04 0.19 0.21 -0.04 1.99 2.31 1mjdA12 GLU 137 HG2 -0.03 -0.04 0.02 -0.04 2.34 2.25 1mjdA12 GLU 137 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.24 1mjdA12 TYR 138 H -0.16 0.65 0.01 -0.55 8.29 8.24 1mjdA12 TYR 138 HA -0.10 0.07 0.30 -0.75 4.56 4.08 1mjdA12 TYR 138 HB2 -0.15 -0.04 0.23 -0.04 3.06 3.06 1mjdA12 TYR 138 HB3 -0.49 0.04 0.00 -0.04 2.98 2.50 1mjdA12 TYR 138 HD2 -0.13 0.09 0.06 -0.04 7.15 7.12 1mjdA12 TYR 138 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.66 1mjdA12 THR 139 H 0.08 0.09 0.03 -0.55 8.28 7.93 1mjdA12 THR 139 HA 0.15 0.24 0.69 -0.75 4.39 4.72 1mjdA12 THR 139 HB 0.15 0.04 0.10 -0.04 4.32 4.57 1mjdA12 THR 139 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1mjdA12 LYS 140 H 0.04 -0.02 -0.48 -0.55 8.42 7.41 1mjdA12 LYS 140 HA 0.03 0.04 0.51 -0.75 4.32 4.15 1mjdA12 LYS 140 HB2 -0.01 -0.06 0.10 -0.04 1.87 1.86 1mjdA12 LYS 140 HB3 0.00 0.06 -0.02 -0.04 1.79 1.79 1mjdA12 LYS 140 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1mjdA12 LYS 140 HG3 0.01 -0.04 0.03 -0.04 1.46 1.41 1mjdA12 LYS 140 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1mjdA12 LYS 140 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 1mjdA12 LYS 140 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1mjdA12 LYS 140 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1mjdA12 ASN 141 H 0.03 0.15 0.22 -0.55 8.53 8.39 1mjdA12 ASN 141 HA 0.03 0.00 0.31 -0.75 4.76 4.35 1mjdA12 ASN 141 HB2 0.00 0.12 -0.41 -0.04 2.88 2.55 1mjdA12 ASN 141 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 1mjdA12 ASN 141 HD21 0.01 -0.09 -0.12 -0.04 7.03 6.78 1mjdA12 ASN 141 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 1mjdA12 VAL 142 H 0.07 0.24 -0.71 -0.55 8.24 7.28 1mjdA12 VAL 142 HA 0.08 0.11 0.68 -0.75 4.13 4.24 1mjdA12 VAL 142 HB 0.18 -0.05 -0.05 -0.04 2.12 2.16 1mjdA12 VAL 142 HG13 0.18 0.01 -0.06 -0.04 0.97 1.06 1mjdA12 VAL 142 HG23 0.10 -0.05 -0.26 -0.04 0.95 0.71 1mjdA12 ASN 143 H 0.11 0.16 0.12 -0.55 8.53 8.37 1mjdA12 ASN 143 HA 0.07 0.17 0.54 -0.75 4.76 4.79 1mjdA12 ASN 143 HB2 0.09 0.03 0.20 -0.04 2.88 3.16 1mjdA12 ASN 143 HB3 0.07 -0.11 0.04 -0.04 2.79 2.75 1mjdA12 ASN 143 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 1mjdA12 ASN 143 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 1mjdA12 PRO 144 HA 0.02 0.12 0.48 -0.51 4.44 4.55 1mjdA12 PRO 144 HB2 -0.24 -0.00 0.21 -0.04 2.28 2.20 1mjdA12 PRO 144 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 1mjdA12 PRO 144 HG2 -0.08 -0.00 -0.01 -0.04 2.03 1.89 1mjdA12 PRO 144 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 1mjdA12 PRO 144 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 1mjdA12 PRO 144 HD3 0.06 0.48 0.37 -0.04 3.65 4.51 1mjdA12 ASN 145 H -0.00 0.23 -0.79 -0.55 8.53 7.41 1mjdA12 ASN 145 HA -0.19 0.16 0.59 -0.75 4.76 4.57 1mjdA12 ASN 145 HB2 0.00 0.04 -0.01 -0.04 2.88 2.87 1mjdA12 ASN 145 HB3 -0.03 0.02 0.11 -0.04 2.79 2.85 1mjdA12 ASN 145 HD21 -0.03 -0.13 -0.15 -0.04 7.03 6.68 1mjdA12 ASN 145 HD22 -0.04 0.05 -0.07 -0.04 7.74 7.64 1mjdA12 TRP 146 H -0.43 0.15 -0.49 -0.55 7.97 6.66 1mjdA12 TRP 146 HA -0.02 0.16 0.48 -0.75 4.62 4.49 1mjdA12 TRP 146 HB2 -0.03 0.02 -0.10 -0.04 3.23 3.09 1mjdA12 TRP 146 HB3 -0.03 0.07 0.02 -0.04 3.23 3.26 1mjdA12 TRP 146 HD1 0.02 0.30 0.14 -0.04 7.22 7.63 1mjdA12 TRP 146 HE1 0.08 0.03 -0.08 -0.04 10.20 10.19 1mjdA12 TRP 146 HE3 -0.01 -0.01 -0.45 -0.04 7.59 7.09 1mjdA12 TRP 146 HZ2 0.07 -0.01 -0.12 -0.04 7.44 7.34 1mjdA12 TRP 146 HZ3 0.02 -0.06 -0.20 -0.04 7.13 6.84 1mjdA12 TRP 146 HH2 0.04 0.13 -0.80 -0.04 7.19 6.52 1mjdA12 SER 147 H -1.01 0.21 -0.21 -0.55 8.46 6.90 1mjdA12 SER 147 HA 0.05 0.13 0.43 -0.75 4.49 4.35 1mjdA12 SER 147 HB2 -0.30 0.01 0.09 -0.04 3.95 3.71 1mjdA12 SER 147 HB3 -0.37 -0.04 0.06 -0.04 3.93 3.55 1mjdA12 VAL 148 H -0.16 0.14 -0.90 -0.55 8.24 6.77 1mjdA12 VAL 148 HA -0.10 0.13 0.62 -0.75 4.13 4.03 1mjdA12 VAL 148 HB -0.07 0.17 0.01 -0.04 2.12 2.19 1mjdA12 VAL 148 HG13 -0.06 -0.01 0.02 -0.04 0.97 0.88 1mjdA12 VAL 148 HG23 -0.17 -0.03 -0.03 -0.04 0.95 0.68 1mjdA12 ASN 149 H -0.01 0.23 -0.31 -0.55 8.53 7.90 1mjdA12 ASN 149 HA -0.01 0.12 0.64 -0.75 4.76 4.77 1mjdA12 ASN 149 HB2 0.03 0.07 0.16 -0.04 2.88 3.11 1mjdA12 ASN 149 HB3 0.02 0.01 0.21 -0.04 2.79 2.99 1mjdA12 ASN 149 HD21 0.02 0.00 0.04 -0.04 7.03 7.05 1mjdA12 ASN 149 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1mjdA12 VAL 150 H -0.01 0.35 -0.59 -0.55 8.24 7.44 1mjdA12 VAL 150 HA 0.01 0.21 0.58 -0.75 4.13 4.17 1mjdA12 VAL 150 HB 0.00 -0.04 0.00 -0.04 2.12 2.04 1mjdA12 VAL 150 HG13 0.02 0.06 -0.16 -0.04 0.97 0.85 1mjdA12 VAL 150 HG23 -0.02 0.06 -0.02 -0.04 0.95 0.93