============================================================================= 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 -2.954 -34.429 0.996 -99.200 -91.000 PHE 20 1.000 -0.790 0.046 0.027 -99.200 -91.000 TYR 21 0.840 6.582 4.221 1.271 -99.200 -91.000 TYR 27 0.840 9.244 15.350 8.836 -99.200 -91.000 PHE 28 1.000 3.633 6.307 8.126 -99.200 -91.000 TYR 33 0.840 -3.732 -2.134 4.823 -99.200 -91.000 PHE 40 1.000 -7.759 -5.094 0.900 -99.200 -91.000 PHE 43 1.000 -5.355 -0.108 -6.784 -99.200 -91.000 TYR 66 0.840 -8.648 8.209 -7.822 -99.200 -91.000 TYR 68 0.840 -0.776 8.895 -9.699 -99.200 -91.000 TYR 88 0.840 1.681 0.021 -5.833 -99.200 -91.000 PHE 95 1.000 1.198 18.123 -10.048 -99.200 -91.000 PHE 96 1.000 4.605 10.800 -7.023 -99.200 -91.000 TYR 101 0.840 6.968 9.044 -2.328 -99.200 -91.000 TRP 109 1.040 9.548 -2.172 3.217 -99.200 -91.000 TRP6 109 1.020 8.311 -2.871 1.333 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mjdA9 GLY 38 HA2 -0.01 -0.03 0.13 -0.51 4.01 3.59 1mjdA9 GLY 38 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.59 1mjdA9 ALA 39 H -0.01 0.09 0.04 -0.55 8.40 7.97 1mjdA9 ALA 39 HA -0.01 0.05 0.36 -0.75 4.34 3.98 1mjdA9 ALA 39 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 1mjdA9 MET 40 H -0.01 0.29 0.25 -0.55 8.47 8.45 1mjdA9 MET 40 HA -0.00 0.09 0.65 -0.75 4.52 4.50 1mjdA9 MET 40 HB2 -0.00 0.04 0.20 -0.04 2.15 2.35 1mjdA9 MET 40 HB3 0.00 -0.03 0.12 -0.04 2.03 2.08 1mjdA9 MET 40 HG2 -0.00 -0.05 -0.01 -0.04 2.63 2.53 1mjdA9 MET 40 HG3 -0.00 0.05 -0.15 -0.04 2.56 2.42 1mjdA9 MET 40 HE3 0.00 -0.02 0.01 -0.04 2.10 2.05 1mjdA9 ASP 41 H -0.01 0.31 0.02 -0.55 8.40 8.17 1mjdA9 ASP 41 HA -0.01 0.03 0.30 -0.75 4.63 4.21 1mjdA9 ASP 41 HB2 0.00 0.08 -0.39 -0.04 2.71 2.36 1mjdA9 ASP 41 HB3 0.01 -0.04 0.24 -0.04 2.70 2.86 1mjdA9 PRO 42 HA -0.03 0.14 0.30 -0.51 4.44 4.35 1mjdA9 PRO 42 HB2 -0.08 0.01 0.19 -0.04 2.28 2.36 1mjdA9 PRO 42 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 1mjdA9 PRO 42 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 1mjdA9 PRO 42 HG3 -0.03 -0.04 -0.11 -0.04 2.03 1.80 1mjdA9 PRO 42 HD2 -0.03 0.12 -0.01 -0.04 3.68 3.73 1mjdA9 PRO 42 HD3 -0.02 0.08 -0.04 -0.04 3.65 3.63 1mjdA9 GLU 43 H 0.00 0.56 -0.64 -0.55 8.60 7.97 1mjdA9 GLU 43 HA -0.01 0.08 0.47 -0.75 4.29 4.07 1mjdA9 GLU 43 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 1mjdA9 GLU 43 HB3 0.07 0.01 0.11 -0.04 1.99 2.14 1mjdA9 GLU 43 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 1mjdA9 GLU 43 HG3 0.01 0.02 -0.07 -0.04 2.34 2.26 1mjdA9 PHE 44 H -0.14 0.50 -0.30 -0.55 8.34 7.85 1mjdA9 PHE 44 HA 0.00 -0.05 0.32 -0.75 4.62 4.14 1mjdA9 PHE 44 HB2 0.00 0.07 -0.41 -0.04 3.15 2.77 1mjdA9 PHE 44 HB3 0.00 0.06 -0.06 -0.04 3.06 3.02 1mjdA9 PHE 44 HD2 0.00 0.02 -0.05 -0.04 7.28 7.21 1mjdA9 PHE 44 HE2 -0.00 -0.02 -0.00 -0.04 7.38 7.32 1mjdA9 PHE 44 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 1mjdA9 ALA 45 H 0.11 0.06 0.03 -0.55 8.40 8.05 1mjdA9 ALA 45 HA 0.06 0.06 0.45 -0.75 4.34 4.16 1mjdA9 ALA 45 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 1mjdA9 LEU 46 H 0.04 0.10 0.13 -0.55 8.37 8.10 1mjdA9 LEU 46 HA 0.02 -0.14 0.44 -0.75 4.35 3.92 1mjdA9 LEU 46 HB2 0.03 -0.02 -0.41 -0.04 1.64 1.20 1mjdA9 LEU 46 HB3 0.02 0.09 0.22 -0.04 1.64 1.93 1mjdA9 LEU 46 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 1mjdA9 LEU 46 HD13 0.01 -0.05 0.00 -0.04 0.93 0.85 1mjdA9 LEU 46 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1mjdA9 SER 47 H 0.02 -0.02 0.12 -0.55 8.46 8.03 1mjdA9 SER 47 HA -0.02 0.14 0.46 -0.75 4.49 4.32 1mjdA9 SER 47 HB2 0.02 0.13 -0.46 -0.04 3.95 3.60 1mjdA9 SER 47 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.97 1mjdA9 ASN 48 H 0.00 -0.11 0.13 -0.55 8.53 8.00 1mjdA9 ASN 48 HA -0.01 0.18 0.59 -0.75 4.76 4.77 1mjdA9 ASN 48 HB2 0.01 0.04 0.06 -0.04 2.88 2.95 1mjdA9 ASN 48 HB3 0.00 0.14 -0.12 -0.04 2.79 2.77 1mjdA9 ASN 48 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1mjdA9 ASN 48 HD22 0.01 -0.07 0.02 -0.04 7.74 7.66 1mjdA9 GLU 49 H 0.01 -0.11 0.18 -0.55 8.60 8.12 1mjdA9 GLU 49 HA 0.00 0.01 0.33 -0.75 4.29 3.88 1mjdA9 GLU 49 HB2 -0.00 0.05 -0.52 -0.04 2.09 1.57 1mjdA9 GLU 49 HB3 -0.00 0.11 0.13 -0.04 1.99 2.19 1mjdA9 GLU 49 HG2 -0.01 -0.07 0.09 -0.04 2.34 2.32 1mjdA9 GLU 49 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.32 1mjdA9 LYS 50 H 0.00 0.12 0.11 -0.55 8.42 8.10 1mjdA9 LYS 50 HA 0.02 0.13 0.70 -0.75 4.32 4.42 1mjdA9 LYS 50 HB2 0.01 -0.03 0.16 -0.04 1.87 1.96 1mjdA9 LYS 50 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 1mjdA9 LYS 50 HG2 0.01 0.01 -0.10 -0.04 1.46 1.35 1mjdA9 LYS 50 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1mjdA9 LYS 50 HD2 0.02 0.05 -0.04 -0.04 1.69 1.67 1mjdA9 LYS 50 HD3 0.02 -0.13 -0.01 -0.04 1.68 1.52 1mjdA9 LYS 50 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1mjdA9 LYS 50 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 1mjdA9 LYS 51 H 0.02 0.20 0.14 -0.55 8.42 8.22 1mjdA9 LYS 51 HA 0.02 0.08 0.58 -0.75 4.32 4.24 1mjdA9 LYS 51 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 1mjdA9 LYS 51 HB3 0.03 0.08 -0.01 -0.04 1.79 1.84 1mjdA9 LYS 51 HG2 0.01 0.05 -0.10 -0.04 1.46 1.38 1mjdA9 LYS 51 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1mjdA9 LYS 51 HD2 0.02 0.04 0.02 -0.04 1.69 1.72 1mjdA9 LYS 51 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1mjdA9 LYS 51 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 1mjdA9 LYS 51 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1mjdA9 ALA 52 H 0.03 0.14 0.15 -0.55 8.40 8.16 1mjdA9 ALA 52 HA 0.07 0.18 0.54 -0.75 4.34 4.38 1mjdA9 ALA 52 HB3 0.06 -0.04 -0.32 -0.04 1.41 1.07 1mjdA9 LYS 53 H 0.11 0.56 0.29 -0.55 8.42 8.83 1mjdA9 LYS 53 HA 0.08 0.12 0.78 -0.75 4.32 4.55 1mjdA9 LYS 53 HB2 0.15 -0.06 0.01 -0.04 1.87 1.93 1mjdA9 LYS 53 HB3 0.13 0.01 -0.37 -0.04 1.79 1.53 1mjdA9 LYS 53 HG2 0.10 -0.07 -0.04 -0.04 1.46 1.40 1mjdA9 LYS 53 HG3 0.09 0.00 -0.13 -0.04 1.46 1.38 1mjdA9 LYS 53 HD2 0.15 -0.10 0.00 -0.04 1.69 1.70 1mjdA9 LYS 53 HD3 0.11 0.16 0.07 -0.04 1.68 1.98 1mjdA9 LYS 53 HE2 0.10 0.08 0.16 -0.04 2.99 3.29 1mjdA9 LYS 53 HE3 0.12 -0.14 -0.03 -0.04 2.99 2.89 1mjdA9 LYS 54 H 0.10 0.08 0.21 -0.55 8.42 8.25 1mjdA9 LYS 54 HA 0.07 0.26 0.79 -0.75 4.32 4.68 1mjdA9 LYS 54 HB2 0.10 0.03 0.11 -0.04 1.87 2.07 1mjdA9 LYS 54 HB3 0.22 -0.08 0.07 -0.04 1.79 1.96 1mjdA9 LYS 54 HG2 0.12 0.01 -0.09 -0.04 1.46 1.46 1mjdA9 LYS 54 HG3 0.12 0.03 -0.09 -0.04 1.46 1.48 1mjdA9 LYS 54 HD2 0.03 -0.01 -0.20 -0.04 1.69 1.46 1mjdA9 LYS 54 HD3 0.05 -0.06 -0.27 -0.04 1.68 1.36 1mjdA9 LYS 54 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.85 1mjdA9 LYS 54 HE3 0.04 -0.01 -0.13 -0.04 2.99 2.85 1mjdA9 VAL 55 H -0.06 0.52 0.34 -0.55 8.24 8.49 1mjdA9 VAL 55 HA 0.14 0.26 0.97 -0.75 4.13 4.74 1mjdA9 VAL 55 HB 0.07 -0.02 -0.18 -0.04 2.12 1.95 1mjdA9 VAL 55 HG13 0.33 0.01 -0.28 -0.04 0.97 0.98 1mjdA9 VAL 55 HG23 -0.76 0.07 -0.05 -0.04 0.95 0.17 1mjdA9 ARG 56 H -0.36 0.82 0.33 -0.55 8.46 8.70 1mjdA9 ARG 56 HA -0.77 0.16 0.82 -0.75 4.34 3.80 1mjdA9 ARG 56 HB2 -2.34 0.00 0.04 -0.04 1.90 -0.44 1mjdA9 ARG 56 HB3 -0.97 0.04 0.06 -0.04 1.80 0.89 1mjdA9 ARG 56 HG2 -1.04 0.01 -0.20 -0.04 1.67 0.39 1mjdA9 ARG 56 HG3 -2.64 -0.11 -0.16 -0.04 1.67 -1.27 1mjdA9 ARG 56 HD2 -1.04 -0.09 -0.05 -0.04 3.22 2.00 1mjdA9 ARG 56 HD3 -0.89 0.31 -0.02 -0.04 3.22 2.58 1mjdA9 PHE 57 H -0.41 0.81 0.25 -0.55 8.34 8.44 1mjdA9 PHE 57 HA -0.10 0.09 0.75 -0.75 4.62 4.61 1mjdA9 PHE 57 HB2 -0.19 0.12 0.15 -0.04 3.15 3.19 1mjdA9 PHE 57 HB3 -0.13 0.00 -0.10 -0.04 3.06 2.79 1mjdA9 PHE 57 HD2 -0.17 0.02 -0.20 -0.04 7.28 6.89 1mjdA9 PHE 57 HE2 -0.04 -0.03 -0.18 -0.04 7.38 7.09 1mjdA9 PHE 57 HZ -0.11 -0.05 -0.17 -0.04 7.32 6.95 1mjdA9 TYR 58 H 0.22 0.67 0.38 -0.55 8.29 9.01 1mjdA9 TYR 58 HA 0.10 0.11 0.87 -0.75 4.56 4.88 1mjdA9 TYR 58 HB2 -0.11 -0.03 0.03 -0.04 3.06 2.91 1mjdA9 TYR 58 HB3 0.15 -0.05 -0.03 -0.04 2.98 3.02 1mjdA9 TYR 58 HD2 -0.02 0.10 -0.05 -0.04 7.15 7.13 1mjdA9 TYR 58 HE2 -0.11 -0.08 0.06 -0.04 6.85 6.68 1mjdA9 ARG 59 H 0.29 0.17 0.07 -0.55 8.46 8.44 1mjdA9 ARG 59 HA 0.07 0.06 0.87 -0.75 4.34 4.58 1mjdA9 ARG 59 HB2 0.12 -0.05 0.05 -0.04 1.90 1.98 1mjdA9 ARG 59 HB3 0.05 0.11 -0.07 -0.04 1.80 1.85 1mjdA9 ARG 59 HG2 0.03 0.20 -0.07 -0.04 1.67 1.79 1mjdA9 ARG 59 HG3 0.14 -0.14 -0.18 -0.04 1.67 1.45 1mjdA9 ARG 59 HD2 -0.02 0.10 -0.02 -0.04 3.22 3.23 1mjdA9 ARG 59 HD3 0.32 -0.12 0.01 -0.04 3.22 3.39 1mjdA9 ASN 60 H 0.03 0.35 0.26 -0.55 8.53 8.62 1mjdA9 ASN 60 HA 0.02 -0.11 0.32 -0.75 4.76 4.24 1mjdA9 ASN 60 HB2 -0.07 -0.06 0.01 -0.04 2.88 2.73 1mjdA9 ASN 60 HB3 0.01 0.12 0.17 -0.04 2.79 3.04 1mjdA9 ASN 60 HD21 0.02 -0.07 -0.24 -0.04 7.03 6.70 1mjdA9 ASN 60 HD22 -0.02 0.22 -0.86 -0.04 7.74 7.03 1mjdA9 GLY 61 H -0.01 0.02 0.20 -0.55 8.43 8.08 1mjdA9 GLY 61 HA2 -0.03 -0.07 0.38 -0.51 4.01 3.79 1mjdA9 GLY 61 HA3 0.00 0.10 0.44 -0.51 4.01 4.05 1mjdA9 ASP 62 H 0.03 -0.13 0.09 -0.55 8.40 7.84 1mjdA9 ASP 62 HA 0.07 0.22 0.73 -0.75 4.63 4.89 1mjdA9 ASP 62 HB2 0.12 0.31 -0.26 -0.04 2.71 2.83 1mjdA9 ASP 62 HB3 0.19 -0.14 0.04 -0.04 2.70 2.75 1mjdA9 ARG 63 H 0.05 0.05 0.13 -0.55 8.46 8.14 1mjdA9 ARG 63 HA -0.01 0.04 0.30 -0.75 4.34 3.92 1mjdA9 ARG 63 HB2 -0.01 0.03 0.19 -0.04 1.90 2.06 1mjdA9 ARG 63 HB3 -0.07 -0.09 0.04 -0.04 1.80 1.64 1mjdA9 ARG 63 HG2 0.12 0.06 -0.88 -0.04 1.67 0.93 1mjdA9 ARG 63 HG3 0.23 0.06 -0.03 -0.04 1.67 1.89 1mjdA9 ARG 63 HD2 -0.02 -0.08 -0.08 -0.04 3.22 3.00 1mjdA9 ARG 63 HD3 0.03 0.03 -0.14 -0.04 3.22 3.10 1mjdA9 TYR 64 H 0.23 -0.05 -0.63 -0.55 8.29 7.29 1mjdA9 TYR 64 HA 0.06 0.12 0.57 -0.75 4.56 4.56 1mjdA9 TYR 64 HB2 0.05 0.26 -0.07 -0.04 3.06 3.26 1mjdA9 TYR 64 HB3 0.06 -0.06 0.20 -0.04 2.98 3.13 1mjdA9 TYR 64 HD2 0.02 0.03 -0.06 -0.04 7.15 7.11 1mjdA9 TYR 64 HE2 0.01 -0.05 0.03 -0.04 6.85 6.80 1mjdA9 PHE 65 H 0.20 0.16 -0.01 -0.55 8.34 8.13 1mjdA9 PHE 65 HA 0.06 0.12 0.57 -0.75 4.62 4.62 1mjdA9 PHE 65 HB2 0.08 0.20 -0.14 -0.04 3.15 3.26 1mjdA9 PHE 65 HB3 0.10 -0.08 -0.03 -0.04 3.06 3.01 1mjdA9 PHE 65 HD2 0.04 0.00 0.08 -0.04 7.28 7.35 1mjdA9 PHE 65 HE2 -0.02 0.05 -0.02 -0.04 7.38 7.35 1mjdA9 PHE 65 HZ -0.03 0.08 -0.18 -0.04 7.32 7.15 1mjdA9 LYS 66 H -0.36 0.19 0.14 -0.55 8.42 7.83 1mjdA9 LYS 66 HA -0.07 0.12 0.51 -0.75 4.32 4.12 1mjdA9 LYS 66 HB2 -0.33 0.05 0.09 -0.04 1.87 1.64 1mjdA9 LYS 66 HB3 -0.17 0.02 0.07 -0.04 1.79 1.67 1mjdA9 LYS 66 HG2 -0.05 -0.09 -0.02 -0.04 1.46 1.26 1mjdA9 LYS 66 HG3 -0.04 0.02 0.03 -0.04 1.46 1.43 1mjdA9 LYS 66 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1mjdA9 LYS 66 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1mjdA9 LYS 66 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1mjdA9 LYS 66 HE3 0.07 0.03 0.03 -0.04 2.99 3.07 1mjdA9 GLY 67 H -2.76 -0.08 -0.17 -0.55 8.43 4.87 1mjdA9 GLY 67 HA2 -0.51 -0.01 0.37 -0.51 4.01 3.35 1mjdA9 GLY 67 HA3 -0.95 0.22 0.67 -0.51 4.01 3.44 1mjdA9 ILE 68 H -0.19 0.61 0.30 -0.55 8.25 8.42 1mjdA9 ILE 68 HA -0.08 0.16 0.97 -0.75 4.18 4.48 1mjdA9 ILE 68 HB 0.21 0.05 -0.07 -0.04 1.89 2.04 1mjdA9 ILE 68 HG12 0.32 -0.00 -0.24 -0.04 1.49 1.52 1mjdA9 ILE 68 HG13 0.11 -0.08 0.10 -0.04 1.21 1.30 1mjdA9 ILE 68 HG23 0.07 0.01 -0.05 -0.04 0.93 0.93 1mjdA9 ILE 68 HD13 0.20 0.01 -0.01 -0.04 0.88 1.04 1mjdA9 VAL 69 H -0.07 0.15 0.16 -0.55 8.24 7.93 1mjdA9 VAL 69 HA -0.31 0.35 0.89 -0.75 4.13 4.32 1mjdA9 VAL 69 HB -0.04 -0.02 0.09 -0.04 2.12 2.11 1mjdA9 VAL 69 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.86 1mjdA9 VAL 69 HG23 -0.13 -0.01 -0.06 -0.04 0.95 0.71 1mjdA9 TYR 70 H -0.27 0.53 0.37 -0.55 8.29 8.38 1mjdA9 TYR 70 HA -0.06 0.16 0.84 -0.75 4.56 4.74 1mjdA9 TYR 70 HB2 -0.62 0.01 -0.10 -0.04 3.06 2.32 1mjdA9 TYR 70 HB3 -0.10 -0.04 -0.20 -0.04 2.98 2.60 1mjdA9 TYR 70 HD2 0.06 0.03 -0.34 -0.04 7.15 6.85 1mjdA9 TYR 70 HE2 0.15 -0.00 -0.08 -0.04 6.85 6.87 1mjdA9 ALA 71 H -0.06 0.19 0.10 -0.55 8.40 8.08 1mjdA9 ALA 71 HA 0.07 0.43 0.86 -0.75 4.34 4.95 1mjdA9 ALA 71 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 1mjdA9 VAL 72 H 0.15 0.65 0.25 -0.55 8.24 8.74 1mjdA9 VAL 72 HA 0.47 0.11 0.84 -0.75 4.13 4.81 1mjdA9 VAL 72 HB 0.19 0.01 0.09 -0.04 2.12 2.37 1mjdA9 VAL 72 HG13 0.18 -0.01 -0.08 -0.04 0.97 1.01 1mjdA9 VAL 72 HG23 0.21 0.03 -0.16 -0.04 0.95 0.98 1mjdA9 SER 73 H 0.34 0.26 0.24 -0.55 8.46 8.76 1mjdA9 SER 73 HA 0.11 0.21 0.59 -0.75 4.49 4.65 1mjdA9 SER 73 HB2 0.03 -0.10 -0.03 -0.04 3.95 3.81 1mjdA9 SER 73 HB3 0.06 0.16 -0.19 -0.04 3.93 3.92 1mjdA9 SER 74 H 0.06 0.22 0.09 -0.55 8.46 8.29 1mjdA9 SER 74 HA 0.08 0.35 0.40 -0.75 4.49 4.57 1mjdA9 SER 74 HB2 0.03 -0.00 0.01 -0.04 3.95 3.95 1mjdA9 SER 74 HB3 0.04 0.05 0.10 -0.04 3.93 4.09 1mjdA9 ASP 75 H 0.00 -0.04 -0.50 -0.55 8.40 7.32 1mjdA9 ASP 75 HA -0.03 0.16 0.51 -0.75 4.63 4.52 1mjdA9 ASP 75 HB2 -0.02 -0.06 0.04 -0.04 2.71 2.63 1mjdA9 ASP 75 HB3 -0.06 0.08 -0.09 -0.04 2.70 2.59 1mjdA9 ARG 76 H -0.12 0.02 -0.19 -0.55 8.46 7.61 1mjdA9 ARG 76 HA -0.33 0.20 0.73 -0.75 4.34 4.18 1mjdA9 ARG 76 HB2 -0.32 -0.04 0.05 -0.04 1.90 1.56 1mjdA9 ARG 76 HB3 -0.94 -0.03 0.12 -0.04 1.80 0.90 1mjdA9 ARG 76 HG2 -1.59 -0.02 -0.04 -0.04 1.67 -0.02 1mjdA9 ARG 76 HG3 -0.51 0.02 0.09 -0.04 1.67 1.23 1mjdA9 ARG 76 HD2 -0.21 0.05 0.05 -0.04 3.22 3.06 1mjdA9 ARG 76 HD3 -0.21 0.00 0.02 -0.04 3.22 2.99 1mjdA9 PHE 77 H -0.08 0.56 0.11 -0.55 8.34 8.38 1mjdA9 PHE 77 HA 0.02 0.16 0.87 -0.75 4.62 4.92 1mjdA9 PHE 77 HB2 0.05 -0.03 0.04 -0.04 3.15 3.16 1mjdA9 PHE 77 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.94 1mjdA9 PHE 77 HD2 0.05 -0.08 -0.09 -0.04 7.28 7.12 1mjdA9 PHE 77 HE2 0.12 0.18 -0.00 -0.04 7.38 7.64 1mjdA9 PHE 77 HZ 0.25 0.03 -0.04 -0.04 7.32 7.51 1mjdA9 ARG 78 H 0.11 0.19 0.08 -0.55 8.46 8.29 1mjdA9 ARG 78 HA 0.07 0.18 0.47 -0.75 4.34 4.30 1mjdA9 ARG 78 HB2 0.06 -0.02 0.14 -0.04 1.90 2.04 1mjdA9 ARG 78 HB3 0.05 -0.02 -0.00 -0.04 1.80 1.78 1mjdA9 ARG 78 HG2 0.03 0.13 0.05 -0.04 1.67 1.84 1mjdA9 ARG 78 HG3 0.03 0.03 0.03 -0.04 1.67 1.71 1mjdA9 ARG 78 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1mjdA9 ARG 78 HD3 0.04 -0.04 0.09 -0.04 3.22 3.26 1mjdA9 SER 79 H 0.14 0.08 -0.18 -0.55 8.46 7.95 1mjdA9 SER 79 HA 0.12 0.17 0.45 -0.75 4.49 4.48 1mjdA9 SER 79 HB2 0.07 0.14 -0.34 -0.04 3.95 3.77 1mjdA9 SER 79 HB3 0.08 -0.19 0.01 -0.04 3.93 3.79 1mjdA9 PHE 80 H 0.21 0.28 0.15 -0.55 8.34 8.43 1mjdA9 PHE 80 HA -0.08 0.08 0.34 -0.75 4.62 4.20 1mjdA9 PHE 80 HB2 -0.04 0.12 0.03 -0.04 3.15 3.22 1mjdA9 PHE 80 HB3 -0.05 0.10 -0.03 -0.04 3.06 3.03 1mjdA9 PHE 80 HD2 -0.08 -0.03 -0.14 -0.04 7.28 6.99 1mjdA9 PHE 80 HE2 -0.19 -0.04 -0.06 -0.04 7.38 7.05 1mjdA9 PHE 80 HZ -0.43 -0.01 -0.11 -0.04 7.32 6.72 1mjdA9 ASP 81 H 0.09 0.08 -0.20 -0.55 8.40 7.83 1mjdA9 ASP 81 HA -0.04 0.19 0.41 -0.75 4.63 4.43 1mjdA9 ASP 81 HB2 0.03 -0.05 0.02 -0.04 2.71 2.67 1mjdA9 ASP 81 HB3 -0.00 0.10 0.03 -0.04 2.70 2.79 1mjdA9 ALA 82 H 0.03 0.05 -0.29 -0.55 8.40 7.64 1mjdA9 ALA 82 HA 0.04 0.15 0.46 -0.75 4.34 4.23 1mjdA9 ALA 82 HB3 0.15 0.00 0.11 -0.04 1.41 1.64 1mjdA9 LEU 83 H -0.12 0.34 -0.22 -0.55 8.37 7.83 1mjdA9 LEU 83 HA -0.98 0.08 0.40 -0.75 4.35 3.09 1mjdA9 LEU 83 HB2 -0.47 -0.00 0.02 -0.04 1.64 1.15 1mjdA9 LEU 83 HB3 -0.65 0.11 0.09 -0.04 1.64 1.15 1mjdA9 LEU 83 HG -0.63 0.01 -0.24 -0.04 1.64 0.75 1mjdA9 LEU 83 HD13 -1.50 -0.00 -0.08 -0.04 0.93 -0.70 1mjdA9 LEU 83 HD23 -0.34 -0.01 -0.14 -0.04 0.89 0.36 1mjdA9 LEU 84 H -0.36 0.66 -0.16 -0.55 8.37 7.96 1mjdA9 LEU 84 HA -0.40 -0.03 0.26 -0.75 4.35 3.43 1mjdA9 LEU 84 HB2 -0.22 0.07 0.16 -0.04 1.64 1.60 1mjdA9 LEU 84 HB3 -0.25 0.14 -0.03 -0.04 1.64 1.45 1mjdA9 LEU 84 HG -0.59 -0.05 -0.06 -0.04 1.64 0.90 1mjdA9 LEU 84 HD13 -0.12 -0.04 -0.04 -0.04 0.93 0.70 1mjdA9 LEU 84 HD23 -0.33 -0.07 -0.51 -0.04 0.89 -0.06 1mjdA9 ALA 85 H -0.13 0.23 -0.58 -0.55 8.40 7.37 1mjdA9 ALA 85 HA -0.08 0.08 0.45 -0.75 4.34 4.03 1mjdA9 ALA 85 HB3 -0.01 0.05 0.14 -0.04 1.41 1.56 1mjdA9 ASP 86 H -0.03 0.43 -0.09 -0.55 8.40 8.16 1mjdA9 ASP 86 HA 0.08 0.06 0.50 -0.75 4.63 4.52 1mjdA9 ASP 86 HB2 0.38 0.07 0.15 -0.04 2.71 3.27 1mjdA9 ASP 86 HB3 0.23 0.02 0.01 -0.04 2.70 2.92 1mjdA9 LEU 87 H -0.23 0.71 -0.15 -0.55 8.37 8.15 1mjdA9 LEU 87 HA -0.39 -0.00 0.33 -0.75 4.35 3.54 1mjdA9 LEU 87 HB2 -0.36 0.09 0.06 -0.04 1.64 1.39 1mjdA9 LEU 87 HB3 -0.41 -0.04 -0.14 -0.04 1.64 1.01 1mjdA9 LEU 87 HG -0.55 -0.01 -0.47 -0.04 1.64 0.57 1mjdA9 LEU 87 HD13 -1.08 -0.02 -0.19 -0.04 0.93 -0.41 1mjdA9 LEU 87 HD23 -0.38 -0.04 -0.14 -0.04 0.89 0.28 1mjdA9 THR 88 H -0.16 0.63 -0.27 -0.55 8.28 7.93 1mjdA9 THR 88 HA -0.11 -0.05 0.12 -0.75 4.39 3.59 1mjdA9 THR 88 HB -0.09 0.19 0.20 -0.04 4.32 4.57 1mjdA9 THR 88 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 1mjdA9 ARG 89 H -0.05 0.28 -0.42 -0.55 8.46 7.71 1mjdA9 ARG 89 HA -0.02 0.04 0.45 -0.75 4.34 4.06 1mjdA9 ARG 89 HB2 0.03 0.12 0.19 -0.04 1.90 2.20 1mjdA9 ARG 89 HB3 0.03 -0.04 0.01 -0.04 1.80 1.76 1mjdA9 ARG 89 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1mjdA9 ARG 89 HG3 -0.00 0.28 0.12 -0.04 1.67 2.03 1mjdA9 ARG 89 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 1mjdA9 ARG 89 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 1mjdA9 SER 90 H -0.03 0.62 -0.02 -0.55 8.46 8.49 1mjdA9 SER 90 HA 0.06 0.07 0.53 -0.75 4.49 4.39 1mjdA9 SER 90 HB2 0.03 0.11 0.09 -0.04 3.95 4.13 1mjdA9 SER 90 HB3 -0.12 -0.02 -0.08 -0.04 3.93 3.66 1mjdA9 LEU 91 H -0.10 0.74 -0.08 -0.55 8.37 8.39 1mjdA9 LEU 91 HA -0.03 0.10 0.68 -0.75 4.35 4.35 1mjdA9 LEU 91 HB2 -0.13 0.22 -0.01 -0.04 1.64 1.68 1mjdA9 LEU 91 HB3 -0.06 -0.04 -0.10 -0.04 1.64 1.40 1mjdA9 LEU 91 HG -0.01 -0.04 -0.15 -0.04 1.64 1.40 1mjdA9 LEU 91 HD13 -0.03 -0.04 -0.29 -0.04 0.93 0.53 1mjdA9 LEU 91 HD23 0.12 0.01 -0.06 -0.04 0.89 0.92 1mjdA9 SER 92 H -0.05 0.06 -0.64 -0.55 8.46 7.28 1mjdA9 SER 92 HA -0.05 -0.17 0.41 -0.75 4.49 3.93 1mjdA9 SER 92 HB2 -0.04 -0.13 0.12 -0.04 3.95 3.87 1mjdA9 SER 92 HB3 -0.03 0.16 0.26 -0.04 3.93 4.27 1mjdA9 ASP 93 H -0.04 0.11 0.19 -0.55 8.40 8.11 1mjdA9 ASP 93 HA -0.05 0.16 0.64 -0.75 4.63 4.63 1mjdA9 ASP 93 HB2 -0.03 -0.13 0.17 -0.04 2.71 2.68 1mjdA9 ASP 93 HB3 -0.05 -0.24 0.28 -0.04 2.70 2.65 1mjdA9 ASN 94 H -0.03 -0.27 0.22 -0.55 8.53 7.90 1mjdA9 ASN 94 HA -0.02 0.27 0.52 -0.75 4.76 4.77 1mjdA9 ASN 94 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 1mjdA9 ASN 94 HB3 -0.02 0.21 -0.08 -0.04 2.79 2.86 1mjdA9 ASN 94 HD21 -0.04 -0.04 -0.32 -0.04 7.03 6.59 1mjdA9 ASN 94 HD22 -0.04 0.05 -0.01 -0.04 7.74 7.70 1mjdA9 ILE 95 H -0.03 -0.02 0.22 -0.55 8.25 7.88 1mjdA9 ILE 95 HA -0.01 0.25 0.82 -0.75 4.18 4.48 1mjdA9 ILE 95 HB -0.03 -0.03 0.13 -0.04 1.89 1.92 1mjdA9 ILE 95 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 1mjdA9 ILE 95 HG13 -0.02 -0.01 -0.20 -0.04 1.21 0.94 1mjdA9 ILE 95 HG23 -0.02 0.03 -0.05 -0.04 0.93 0.84 1mjdA9 ILE 95 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 1mjdA9 ASN 96 H -0.02 -0.21 0.15 -0.55 8.53 7.90 1mjdA9 ASN 96 HA 0.00 0.31 0.77 -0.75 4.76 5.09 1mjdA9 ASN 96 HB2 -0.02 -0.13 0.13 -0.04 2.88 2.83 1mjdA9 ASN 96 HB3 0.02 0.07 -0.07 -0.04 2.79 2.77 1mjdA9 ASN 96 HD21 -0.02 -0.20 0.01 -0.04 7.03 6.78 1mjdA9 ASN 96 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1mjdA9 LEU 97 H -0.02 -0.19 -0.16 -0.55 8.37 7.46 1mjdA9 LEU 97 HA 0.00 0.17 0.64 -0.75 4.35 4.42 1mjdA9 LEU 97 HB2 -0.03 -0.05 -0.03 -0.04 1.64 1.49 1mjdA9 LEU 97 HB3 -0.03 -0.02 -0.15 -0.04 1.64 1.41 1mjdA9 LEU 97 HG 0.00 0.11 -0.28 -0.04 1.64 1.43 1mjdA9 LEU 97 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.72 1mjdA9 LEU 97 HD23 -0.01 -0.08 -0.29 -0.04 0.89 0.46 1mjdA9 PRO 98 HA -0.01 0.20 0.27 -0.51 4.44 4.39 1mjdA9 PRO 98 HB2 0.01 -0.17 0.05 -0.04 2.28 2.13 1mjdA9 PRO 98 HB3 0.01 0.10 0.01 -0.04 2.02 2.09 1mjdA9 PRO 98 HG2 0.03 -0.08 -0.01 -0.04 2.03 1.93 1mjdA9 PRO 98 HG3 0.01 0.14 -0.03 -0.04 2.03 2.12 1mjdA9 PRO 98 HD2 0.02 0.00 0.00 -0.04 3.68 3.66 1mjdA9 PRO 98 HD3 0.01 0.27 -0.22 -0.04 3.65 3.67 1mjdA9 GLN 99 H -0.01 0.06 -0.23 -0.55 8.47 7.74 1mjdA9 GLN 99 HA -0.03 0.27 0.73 -0.75 4.36 4.57 1mjdA9 GLN 99 HB2 -0.04 -0.06 0.02 -0.04 2.15 2.04 1mjdA9 GLN 99 HB3 -0.04 0.04 0.12 -0.04 2.02 2.09 1mjdA9 GLN 99 HG2 -0.02 0.02 -0.03 -0.04 2.40 2.34 1mjdA9 GLN 99 HG3 -0.02 0.08 -0.18 -0.04 2.39 2.24 1mjdA9 GLN 99 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1mjdA9 GLN 99 HE22 0.02 0.02 -0.06 -0.04 7.69 7.62 1mjdA9 GLY 100 H -0.03 0.47 -0.75 -0.55 8.43 7.57 1mjdA9 GLY 100 HA2 -0.05 -0.03 0.28 -0.51 4.01 3.70 1mjdA9 GLY 100 HA3 -0.06 0.11 0.40 -0.51 4.01 3.94 1mjdA9 VAL 101 H -0.10 0.55 0.20 -0.55 8.24 8.34 1mjdA9 VAL 101 HA -0.09 -0.01 0.35 -0.75 4.13 3.62 1mjdA9 VAL 101 HB -0.20 -0.00 -0.18 -0.04 2.12 1.70 1mjdA9 VAL 101 HG13 -0.24 -0.04 -0.24 -0.04 0.97 0.41 1mjdA9 VAL 101 HG23 -0.14 -0.00 -0.48 -0.04 0.95 0.29 1mjdA9 ARG 102 H -0.11 0.32 0.20 -0.55 8.46 8.32 1mjdA9 ARG 102 HA -0.36 0.19 0.88 -0.75 4.34 4.30 1mjdA9 ARG 102 HB2 -0.13 -0.08 0.23 -0.04 1.90 1.89 1mjdA9 ARG 102 HB3 -0.82 0.01 -0.01 -0.04 1.80 0.93 1mjdA9 ARG 102 HG2 -0.19 0.06 -0.02 -0.04 1.67 1.48 1mjdA9 ARG 102 HG3 -0.10 -0.02 0.02 -0.04 1.67 1.53 1mjdA9 ARG 102 HD2 -0.19 -0.00 0.04 -0.04 3.22 3.03 1mjdA9 ARG 102 HD3 -0.19 -0.00 0.02 -0.04 3.22 3.01 1mjdA9 TYR 103 H -0.05 0.53 0.31 -0.55 8.29 8.52 1mjdA9 TYR 103 HA -0.03 0.18 0.72 -0.75 4.56 4.67 1mjdA9 TYR 103 HB2 0.02 -0.06 -0.17 -0.04 3.06 2.80 1mjdA9 TYR 103 HB3 -0.07 -0.02 0.02 -0.04 2.98 2.88 1mjdA9 TYR 103 HD2 0.02 -0.03 -0.12 -0.04 7.15 6.98 1mjdA9 TYR 103 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1mjdA9 ILE 104 H 0.20 0.25 0.15 -0.55 8.25 8.30 1mjdA9 ILE 104 HA -0.01 0.34 1.10 -0.75 4.18 4.86 1mjdA9 ILE 104 HB 0.28 -0.04 0.11 -0.04 1.89 2.20 1mjdA9 ILE 104 HG12 -0.42 0.09 -0.28 -0.04 1.49 0.85 1mjdA9 ILE 104 HG13 -0.43 -0.03 -0.22 -0.04 1.21 0.49 1mjdA9 ILE 104 HG23 -0.29 0.03 -0.12 -0.04 0.93 0.51 1mjdA9 ILE 104 HD13 -0.91 -0.01 -0.18 -0.04 0.88 -0.25 1mjdA9 TYR 105 H 0.23 0.88 0.34 -0.55 8.29 9.18 1mjdA9 TYR 105 HA 0.08 0.14 0.94 -0.75 4.56 4.97 1mjdA9 TYR 105 HB2 0.19 0.05 -0.07 -0.04 3.06 3.19 1mjdA9 TYR 105 HB3 0.20 0.07 -0.06 -0.04 2.98 3.15 1mjdA9 TYR 105 HD2 0.03 -0.10 -0.33 -0.04 7.15 6.71 1mjdA9 TYR 105 HE2 -0.04 0.05 -0.35 -0.04 6.85 6.47 1mjdA9 THR 106 H 0.33 0.30 0.22 -0.55 8.28 8.59 1mjdA9 THR 106 HA 0.26 0.18 0.59 -0.75 4.39 4.66 1mjdA9 THR 106 HB 0.05 -0.12 0.15 -0.04 4.32 4.36 1mjdA9 THR 106 HG23 0.10 0.04 0.08 -0.04 1.22 1.41 1mjdA9 ILE 107 H 0.02 0.22 0.27 -0.55 8.25 8.21 1mjdA9 ILE 107 HA -0.02 0.12 0.29 -0.75 4.18 3.82 1mjdA9 ILE 107 HB -0.02 0.20 0.26 -0.04 1.89 2.29 1mjdA9 ILE 107 HG12 0.04 -0.01 0.01 -0.04 1.49 1.48 1mjdA9 ILE 107 HG13 0.09 -0.03 -0.03 -0.04 1.21 1.20 1mjdA9 ILE 107 HG23 0.03 -0.03 -0.02 -0.04 0.93 0.86 1mjdA9 ILE 107 HD13 -0.11 0.03 -0.07 -0.04 0.88 0.69 1mjdA9 ASP 108 H 0.02 -0.13 -0.54 -0.55 8.40 7.20 1mjdA9 ASP 108 HA 0.11 0.22 0.74 -0.75 4.63 4.95 1mjdA9 ASP 108 HB2 -0.04 -0.10 0.05 -0.04 2.71 2.58 1mjdA9 ASP 108 HB3 -0.11 0.04 -0.06 -0.04 2.70 2.53 1mjdA9 GLY 109 H -0.18 -0.07 -0.13 -0.55 8.43 7.51 1mjdA9 GLY 109 HA2 -0.58 -0.02 0.22 -0.51 4.01 3.12 1mjdA9 GLY 109 HA3 -2.76 0.20 0.61 -0.51 4.01 1.55 1mjdA9 SER 110 H -0.16 -0.10 -0.02 -0.55 8.46 7.63 1mjdA9 SER 110 HA -0.14 0.17 0.41 -0.75 4.49 4.18 1mjdA9 SER 110 HB2 -0.03 0.07 0.00 -0.04 3.95 3.94 1mjdA9 SER 110 HB3 -0.07 0.02 0.05 -0.04 3.93 3.89 1mjdA9 ARG 111 H 0.09 0.01 0.09 -0.55 8.46 8.10 1mjdA9 ARG 111 HA 0.18 0.24 0.69 -0.75 4.34 4.69 1mjdA9 ARG 111 HB2 -0.06 0.10 0.00 -0.04 1.90 1.90 1mjdA9 ARG 111 HB3 -0.00 0.12 -0.04 -0.04 1.80 1.84 1mjdA9 ARG 111 HG2 -0.00 0.04 -0.13 -0.04 1.67 1.54 1mjdA9 ARG 111 HG3 0.02 -0.17 0.03 -0.04 1.67 1.51 1mjdA9 ARG 111 HD2 -0.05 0.07 -0.19 -0.04 3.22 3.01 1mjdA9 ARG 111 HD3 -0.03 0.04 -0.06 -0.04 3.22 3.13 1mjdA9 LYS 112 H -0.33 0.19 0.12 -0.55 8.42 7.84 1mjdA9 LYS 112 HA -0.59 0.13 0.95 -0.75 4.32 4.06 1mjdA9 LYS 112 HB2 -1.46 -0.03 -0.11 -0.04 1.87 0.23 1mjdA9 LYS 112 HB3 -0.57 -0.03 0.06 -0.04 1.79 1.22 1mjdA9 LYS 112 HG2 -0.20 0.17 -0.34 -0.04 1.46 1.05 1mjdA9 LYS 112 HG3 -0.15 -0.16 -0.04 -0.04 1.46 1.07 1mjdA9 LYS 112 HD2 -0.24 -0.04 -0.12 -0.04 1.69 1.24 1mjdA9 LYS 112 HD3 0.09 0.02 -0.05 -0.04 1.68 1.71 1mjdA9 LYS 112 HE2 -1.43 0.04 -0.09 -0.04 2.99 1.47 1mjdA9 LYS 112 HE3 -0.37 -0.04 -0.14 -0.04 2.99 2.39 1mjdA9 ILE 113 H -0.19 0.69 0.31 -0.55 8.25 8.52 1mjdA9 ILE 113 HA -0.27 0.02 0.57 -0.75 4.18 3.75 1mjdA9 ILE 113 HB -0.45 0.01 0.03 -0.04 1.89 1.44 1mjdA9 ILE 113 HG12 -0.03 -0.01 -0.11 -0.04 1.49 1.30 1mjdA9 ILE 113 HG13 -0.25 0.02 -0.15 -0.04 1.21 0.78 1mjdA9 ILE 113 HG23 -0.66 -0.08 -0.12 -0.04 0.93 0.02 1mjdA9 ILE 113 HD13 0.08 0.01 -0.11 -0.04 0.88 0.82 1mjdA9 GLY 114 H -0.37 0.06 0.23 -0.55 8.43 7.81 1mjdA9 GLY 114 HA2 -0.36 0.23 0.91 -0.51 4.01 4.28 1mjdA9 GLY 114 HA3 -0.22 0.07 0.30 -0.51 4.01 3.66 1mjdA9 SER 115 H -0.38 0.03 0.17 -0.55 8.46 7.74 1mjdA9 SER 115 HA -0.12 0.20 1.00 -0.75 4.49 4.81 1mjdA9 SER 115 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.93 1mjdA9 SER 115 HB3 -0.09 0.12 -0.02 -0.04 3.93 3.91 1mjdA9 MET 116 H 0.03 0.22 0.14 -0.55 8.47 8.31 1mjdA9 MET 116 HA 0.14 0.11 0.35 -0.75 4.52 4.37 1mjdA9 MET 116 HB2 0.13 -0.03 0.06 -0.04 2.15 2.27 1mjdA9 MET 116 HB3 0.10 0.10 -0.10 -0.04 2.03 2.09 1mjdA9 MET 116 HG2 0.16 0.09 -0.06 -0.04 2.63 2.78 1mjdA9 MET 116 HG3 0.23 -0.03 -0.09 -0.04 2.56 2.63 1mjdA9 MET 116 HE3 0.21 0.04 -0.29 -0.04 2.10 2.02 1mjdA9 ASP 117 H 0.01 0.00 -0.31 -0.55 8.40 7.56 1mjdA9 ASP 117 HA 0.04 0.15 0.32 -0.75 4.63 4.39 1mjdA9 ASP 117 HB2 -0.00 -0.11 0.03 -0.04 2.71 2.59 1mjdA9 ASP 117 HB3 0.01 0.07 -0.07 -0.04 2.70 2.66 1mjdA9 GLU 118 H -0.02 0.24 -0.66 -0.55 8.60 7.62 1mjdA9 GLU 118 HA 0.04 0.15 0.56 -0.75 4.29 4.29 1mjdA9 GLU 118 HB2 -0.09 0.10 0.06 -0.04 2.09 2.12 1mjdA9 GLU 118 HB3 0.04 -0.02 0.04 -0.04 1.99 2.01 1mjdA9 GLU 118 HG2 -0.06 -0.09 -0.06 -0.04 2.34 2.09 1mjdA9 GLU 118 HG3 -0.09 -0.08 0.03 -0.04 2.34 2.17 1mjdA9 LEU 119 H 0.11 0.34 -0.28 -0.55 8.37 7.99 1mjdA9 LEU 119 HA 0.47 0.01 0.56 -0.75 4.35 4.64 1mjdA9 LEU 119 HB2 0.21 0.04 0.11 -0.04 1.64 1.96 1mjdA9 LEU 119 HB3 0.38 -0.00 -0.05 -0.04 1.64 1.92 1mjdA9 LEU 119 HG 0.14 -0.02 0.15 -0.04 1.64 1.88 1mjdA9 LEU 119 HD13 0.29 -0.03 -0.08 -0.04 0.93 1.07 1mjdA9 LEU 119 HD23 -0.04 -0.01 -0.21 -0.04 0.89 0.59 1mjdA9 GLU 120 H 0.21 0.13 0.17 -0.55 8.60 8.56 1mjdA9 GLU 120 HA 0.10 0.16 0.76 -0.75 4.29 4.55 1mjdA9 GLU 120 HB2 0.07 0.01 0.04 -0.04 2.09 2.17 1mjdA9 GLU 120 HB3 0.06 -0.02 0.08 -0.04 1.99 2.08 1mjdA9 GLU 120 HG2 0.08 0.05 -0.27 -0.04 2.34 2.16 1mjdA9 GLU 120 HG3 0.08 0.05 0.01 -0.04 2.34 2.44 1mjdA9 GLU 121 H 0.07 0.10 0.13 -0.55 8.60 8.36 1mjdA9 GLU 121 HA 0.11 -0.08 0.44 -0.75 4.29 4.01 1mjdA9 GLU 121 HB2 0.04 0.02 0.11 -0.04 2.09 2.21 1mjdA9 GLU 121 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 1mjdA9 GLU 121 HG2 0.05 0.03 0.14 -0.04 2.34 2.52 1mjdA9 GLU 121 HG3 0.07 -0.03 0.10 -0.04 2.34 2.45 1mjdA9 GLY 122 H 0.14 0.02 0.34 -0.55 8.43 8.39 1mjdA9 GLY 122 HA2 0.30 -0.03 0.34 -0.51 4.01 4.11 1mjdA9 GLY 122 HA3 -0.10 -0.02 0.40 -0.51 4.01 3.77 1mjdA9 GLU 123 H 0.28 0.32 -0.10 -0.55 8.60 8.55 1mjdA9 GLU 123 HA 0.17 0.16 0.83 -0.75 4.29 4.70 1mjdA9 GLU 123 HB2 0.12 0.23 0.05 -0.04 2.09 2.45 1mjdA9 GLU 123 HB3 -0.24 -0.12 -0.01 -0.04 1.99 1.58 1mjdA9 GLU 123 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1mjdA9 GLU 123 HG3 0.07 0.14 -0.22 -0.04 2.34 2.30 1mjdA9 SER 124 H -0.01 0.16 0.16 -0.55 8.46 8.22 1mjdA9 SER 124 HA 0.14 0.25 1.08 -0.75 4.49 5.20 1mjdA9 SER 124 HB2 0.14 -0.10 0.15 -0.04 3.95 4.10 1mjdA9 SER 124 HB3 0.16 0.07 0.00 -0.04 3.93 4.13 1mjdA9 TYR 125 H 0.33 0.48 0.17 -0.55 8.29 8.72 1mjdA9 TYR 125 HA 0.14 0.18 0.98 -0.75 4.56 5.10 1mjdA9 TYR 125 HB2 0.45 -0.02 -0.07 -0.04 3.06 3.38 1mjdA9 TYR 125 HB3 0.06 0.03 -0.03 -0.04 2.98 3.00 1mjdA9 TYR 125 HD2 0.29 0.20 -0.09 -0.04 7.15 7.51 1mjdA9 TYR 125 HE2 0.15 -0.03 -0.11 -0.04 6.85 6.81 1mjdA9 VAL 126 H 0.29 0.49 0.19 -0.55 8.24 8.67 1mjdA9 VAL 126 HA 0.03 0.34 1.01 -0.75 4.13 4.76 1mjdA9 VAL 126 HB 0.16 0.02 -0.12 -0.04 2.12 2.14 1mjdA9 VAL 126 HG13 -0.06 -0.03 -0.22 -0.04 0.97 0.61 1mjdA9 VAL 126 HG23 -0.82 0.03 -0.22 -0.04 0.95 -0.10 1mjdA9 CYS 127 H 0.02 0.69 0.44 -0.55 8.50 9.11 1mjdA9 CYS 127 HA -0.05 0.19 0.94 -0.75 4.58 4.91 1mjdA9 CYS 127 HB2 -0.02 -0.00 0.17 -0.04 2.97 3.07 1mjdA9 CYS 127 HB3 -0.06 0.06 0.00 -0.04 2.97 2.93 1mjdA9 SER 128 H 0.08 0.83 0.40 -0.55 8.46 9.23 1mjdA9 SER 128 HA 0.10 0.21 0.85 -0.75 4.49 4.90 1mjdA9 SER 128 HB2 0.39 -0.02 -0.18 -0.04 3.95 4.10 1mjdA9 SER 128 HB3 0.26 0.03 -0.08 -0.04 3.93 4.09 1mjdA9 SER 129 H 0.14 0.12 0.06 -0.55 8.46 8.23 1mjdA9 SER 129 HA 0.16 0.10 0.65 -0.75 4.49 4.65 1mjdA9 SER 129 HB2 0.03 0.04 -0.37 -0.04 3.95 3.62 1mjdA9 SER 129 HB3 0.05 0.01 -0.06 -0.04 3.93 3.89 1mjdA9 ASP 130 H 0.10 -0.06 0.18 -0.55 8.40 8.08 1mjdA9 ASP 130 HA 0.12 0.19 0.68 -0.75 4.63 4.86 1mjdA9 ASP 130 HB2 0.06 -0.07 0.01 -0.04 2.71 2.67 1mjdA9 ASP 130 HB3 0.06 0.04 -0.02 -0.04 2.70 2.74 1mjdA9 ASN 131 H 0.08 -0.07 0.16 -0.55 8.53 8.15 1mjdA9 ASN 131 HA 0.10 0.06 0.35 -0.75 4.76 4.51 1mjdA9 ASN 131 HB2 0.07 0.14 0.03 -0.04 2.88 3.08 1mjdA9 ASN 131 HB3 0.05 0.06 0.12 -0.04 2.79 2.99 1mjdA9 ASN 131 HD21 0.04 0.04 0.08 -0.04 7.03 7.15 1mjdA9 ASN 131 HD22 0.03 0.09 -0.00 -0.04 7.74 7.82 1mjdA9 PHE 132 H 0.21 0.09 0.15 -0.55 8.34 8.24 1mjdA9 PHE 132 HA 0.03 0.15 0.66 -0.75 4.62 4.71 1mjdA9 PHE 132 HB2 0.02 -0.02 0.11 -0.04 3.15 3.22 1mjdA9 PHE 132 HB3 0.03 0.02 -0.06 -0.04 3.06 3.00 1mjdA9 PHE 132 HD2 0.03 0.04 -0.01 -0.04 7.28 7.29 1mjdA9 PHE 132 HE2 0.01 -0.00 0.02 -0.04 7.38 7.37 1mjdA9 PHE 132 HZ 0.00 -0.01 0.02 -0.04 7.32 7.29 1mjdA9 PHE 133 H -0.48 0.15 0.12 -0.55 8.34 7.57 1mjdA9 PHE 133 HA -0.10 0.01 0.48 -0.75 4.62 4.25 1mjdA9 PHE 133 HB2 -0.48 -0.01 0.06 -0.04 3.15 2.68 1mjdA9 PHE 133 HB3 -0.45 0.04 0.12 -0.04 3.06 2.72 1mjdA9 PHE 133 HD2 -0.21 -0.08 -0.42 -0.04 7.28 6.53 1mjdA9 PHE 133 HE2 0.02 -0.04 -0.25 -0.04 7.38 7.07 1mjdA9 PHE 133 HZ 0.06 0.17 -0.47 -0.04 7.32 7.04 1mjdA9 LYS 134 H -0.39 0.09 0.20 -0.55 8.42 7.77 1mjdA9 LYS 134 HA 0.06 0.18 0.88 -0.75 4.32 4.69 1mjdA9 LYS 134 HB2 -0.11 -0.14 0.14 -0.04 1.87 1.72 1mjdA9 LYS 134 HB3 -0.04 0.04 -0.06 -0.04 1.79 1.69 1mjdA9 LYS 134 HG2 0.06 0.06 -0.23 -0.04 1.46 1.32 1mjdA9 LYS 134 HG3 0.00 0.08 -0.03 -0.04 1.46 1.47 1mjdA9 LYS 134 HD2 0.02 0.03 -0.03 -0.04 1.69 1.68 1mjdA9 LYS 134 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1mjdA9 LYS 134 HE2 0.07 0.01 -0.04 -0.04 2.99 2.99 1mjdA9 LYS 134 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1mjdA9 LYS 135 H 0.09 0.18 0.11 -0.55 8.42 8.25 1mjdA9 LYS 135 HA 0.26 0.14 0.61 -0.75 4.32 4.57 1mjdA9 LYS 135 HB2 0.05 -0.02 0.23 -0.04 1.87 2.09 1mjdA9 LYS 135 HB3 0.09 0.02 0.09 -0.04 1.79 1.95 1mjdA9 LYS 135 HG2 0.12 -0.02 0.10 -0.04 1.46 1.62 1mjdA9 LYS 135 HG3 0.06 -0.01 0.06 -0.04 1.46 1.53 1mjdA9 LYS 135 HD2 0.42 0.02 -0.14 -0.04 1.69 1.95 1mjdA9 LYS 135 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1mjdA9 LYS 135 HE2 -0.02 -0.00 0.03 -0.04 2.99 2.95 1mjdA9 LYS 135 HE3 0.05 -0.06 0.03 -0.04 2.99 2.97 1mjdA9 VAL 136 H -0.31 0.30 0.30 -0.55 8.24 7.98 1mjdA9 VAL 136 HA -0.17 0.24 0.91 -0.75 4.13 4.35 1mjdA9 VAL 136 HB -0.49 -0.01 -0.03 -0.04 2.12 1.55 1mjdA9 VAL 136 HG13 -0.16 0.02 -0.04 -0.04 0.97 0.76 1mjdA9 VAL 136 HG23 -0.92 -0.01 -0.03 -0.04 0.95 -0.05 1mjdA9 GLU 137 H -0.19 0.22 0.10 -0.55 8.60 8.18 1mjdA9 GLU 137 HA -0.08 0.09 0.62 -0.75 4.29 4.17 1mjdA9 GLU 137 HB2 -0.09 0.08 0.23 -0.04 2.09 2.27 1mjdA9 GLU 137 HB3 -0.05 -0.01 0.25 -0.04 1.99 2.15 1mjdA9 GLU 137 HG2 -0.03 -0.01 0.06 -0.04 2.34 2.32 1mjdA9 GLU 137 HG3 -0.05 -0.00 -0.00 -0.04 2.34 2.24 1mjdA9 TYR 138 H -0.16 0.73 0.04 -0.55 8.29 8.35 1mjdA9 TYR 138 HA -0.35 0.06 0.29 -0.75 4.56 3.81 1mjdA9 TYR 138 HB2 -0.14 0.04 0.13 -0.04 3.06 3.05 1mjdA9 TYR 138 HB3 -0.49 0.03 -0.01 -0.04 2.98 2.46 1mjdA9 TYR 138 HD2 -0.16 0.12 0.06 -0.04 7.15 7.13 1mjdA9 TYR 138 HE2 -0.22 0.05 -0.05 -0.04 6.85 6.59 1mjdA9 THR 139 H -0.01 -0.11 -0.39 -0.55 8.28 7.23 1mjdA9 THR 139 HA 0.07 0.25 0.55 -0.75 4.39 4.51 1mjdA9 THR 139 HB 0.17 -0.01 0.09 -0.04 4.32 4.53 1mjdA9 THR 139 HG23 0.03 0.09 -0.31 -0.04 1.22 0.98 1mjdA9 LYS 140 H -0.01 0.01 -0.13 -0.55 8.42 7.74 1mjdA9 LYS 140 HA 0.02 0.04 0.59 -0.75 4.32 4.22 1mjdA9 LYS 140 HB2 -0.02 -0.13 0.18 -0.04 1.87 1.86 1mjdA9 LYS 140 HB3 -0.01 0.09 0.05 -0.04 1.79 1.88 1mjdA9 LYS 140 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1mjdA9 LYS 140 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1mjdA9 LYS 140 HD2 -0.00 0.04 -0.02 -0.04 1.69 1.67 1mjdA9 LYS 140 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 1mjdA9 LYS 140 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1mjdA9 LYS 140 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1mjdA9 ASN 141 H 0.02 0.15 0.24 -0.55 8.53 8.39 1mjdA9 ASN 141 HA 0.01 0.01 0.32 -0.75 4.76 4.35 1mjdA9 ASN 141 HB2 0.00 0.27 0.12 -0.04 2.88 3.23 1mjdA9 ASN 141 HB3 0.01 0.00 0.17 -0.04 2.79 2.92 1mjdA9 ASN 141 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 1mjdA9 ASN 141 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1mjdA9 VAL 142 H 0.05 0.17 -0.64 -0.55 8.24 7.27 1mjdA9 VAL 142 HA 0.08 0.18 0.59 -0.75 4.13 4.22 1mjdA9 VAL 142 HB 0.18 -0.03 -0.10 -0.04 2.12 2.14 1mjdA9 VAL 142 HG13 0.25 0.03 -0.07 -0.04 0.97 1.13 1mjdA9 VAL 142 HG23 0.07 0.02 -0.42 -0.04 0.95 0.57 1mjdA9 ASN 143 H 0.07 0.02 -0.03 -0.55 8.53 8.04 1mjdA9 ASN 143 HA -0.00 0.03 0.36 -0.75 4.76 4.40 1mjdA9 ASN 143 HB2 0.03 0.19 -0.50 -0.04 2.88 2.56 1mjdA9 ASN 143 HB3 -0.02 -0.06 0.06 -0.04 2.79 2.73 1mjdA9 ASN 143 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 1mjdA9 ASN 143 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1mjdA9 PRO 144 HA -0.86 0.08 0.35 -0.51 4.44 3.51 1mjdA9 PRO 144 HB2 -0.43 0.03 0.23 -0.04 2.28 2.07 1mjdA9 PRO 144 HB3 -0.60 0.11 0.14 -0.04 2.02 1.62 1mjdA9 PRO 144 HG2 -0.12 0.06 0.09 -0.04 2.03 2.02 1mjdA9 PRO 144 HG3 -0.02 0.05 0.08 -0.04 2.03 2.09 1mjdA9 PRO 144 HD2 -0.11 0.13 0.10 -0.04 3.68 3.76 1mjdA9 PRO 144 HD3 -0.02 0.04 0.20 -0.04 3.65 3.83 1mjdA9 ASN 145 H -0.23 0.99 0.07 -0.55 8.53 8.80 1mjdA9 ASN 145 HA -0.22 0.15 0.59 -0.75 4.76 4.52 1mjdA9 ASN 145 HB2 -0.05 -0.02 0.08 -0.04 2.88 2.85 1mjdA9 ASN 145 HB3 -0.08 -0.02 -0.03 -0.04 2.79 2.63 1mjdA9 ASN 145 HD21 -0.01 -0.11 0.01 -0.04 7.03 6.87 1mjdA9 ASN 145 HD22 0.05 0.11 0.09 -0.04 7.74 7.94 1mjdA9 TRP 146 H -0.71 0.15 -0.14 -0.55 7.97 6.72 1mjdA9 TRP 146 HA -0.02 0.14 0.46 -0.75 4.62 4.45 1mjdA9 TRP 146 HB2 -0.03 -0.00 -0.05 -0.04 3.23 3.10 1mjdA9 TRP 146 HB3 -0.03 0.07 0.04 -0.04 3.23 3.28 1mjdA9 TRP 146 HD1 0.01 0.12 0.02 -0.04 7.22 7.32 1mjdA9 TRP 146 HE1 0.07 0.03 -0.15 -0.04 10.20 10.11 1mjdA9 TRP 146 HE3 -0.03 -0.03 -0.50 -0.04 7.59 6.98 1mjdA9 TRP 146 HZ2 0.08 -0.01 -0.17 -0.04 7.44 7.29 1mjdA9 TRP 146 HZ3 -0.02 -0.01 -0.27 -0.04 7.13 6.78 1mjdA9 TRP 146 HH2 0.01 0.04 -0.84 -0.04 7.19 6.36 1mjdA9 SER 147 H -0.64 0.19 -0.52 -0.55 8.46 6.94 1mjdA9 SER 147 HA 0.12 0.11 0.49 -0.75 4.49 4.45 1mjdA9 SER 147 HB2 -0.84 0.03 0.04 -0.04 3.95 3.14 1mjdA9 SER 147 HB3 -0.28 0.08 0.10 -0.04 3.93 3.79 1mjdA9 VAL 148 H -0.01 0.29 -0.93 -0.55 8.24 7.04 1mjdA9 VAL 148 HA -0.05 0.13 0.62 -0.75 4.13 4.07 1mjdA9 VAL 148 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 1mjdA9 VAL 148 HG13 -0.07 -0.03 -0.01 -0.04 0.97 0.81 1mjdA9 VAL 148 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 1mjdA9 ASN 149 H 0.03 0.18 -0.31 -0.55 8.53 7.88 1mjdA9 ASN 149 HA 0.01 0.17 0.64 -0.75 4.76 4.82 1mjdA9 ASN 149 HB2 0.05 0.04 0.11 -0.04 2.88 3.04 1mjdA9 ASN 149 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 1mjdA9 ASN 149 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 1mjdA9 ASN 149 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1mjdA9 VAL 150 H -0.00 0.30 -0.76 -0.55 8.24 7.23 1mjdA9 VAL 150 HA 0.01 0.21 0.59 -0.75 4.13 4.18 1mjdA9 VAL 150 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 1mjdA9 VAL 150 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.71 1mjdA9 VAL 150 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.90