============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 56.951 43.395 16.700 -99.200 -91.000 PHE 6 1.000 58.116 48.068 25.039 -99.200 -91.000 PHE 7 1.000 62.158 50.792 22.765 -99.200 -91.000 HIS 31 0.900 52.642 67.712 55.213 -99.200 -91.000 TYR 81 0.840 56.403 45.347 33.623 -99.200 -91.000 PHE 88 1.000 54.042 53.575 39.739 -99.200 -91.000 TYR 95 0.840 52.629 60.868 47.660 -99.200 -91.000 TYR 102 0.840 53.098 63.116 61.441 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s94A1 GLY 31 HA2 -0.15 -0.09 0.18 -0.51 4.01 3.44 1s94A1 GLY 31 HA3 -0.03 0.07 0.21 -0.51 4.01 3.75 1s94A1 PHE 32 H -0.40 0.27 0.14 -0.55 8.34 7.80 1s94A1 PHE 32 HA 0.01 0.14 0.45 -0.75 4.62 4.46 1s94A1 PHE 32 HB2 -0.04 0.03 0.07 -0.04 3.15 3.17 1s94A1 PHE 32 HB3 -0.02 0.07 0.10 -0.04 3.06 3.18 1s94A1 PHE 32 HD2 -0.05 0.04 -0.05 -0.04 7.28 7.18 1s94A1 PHE 32 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1s94A1 PHE 32 HZ -0.02 -0.00 0.03 -0.04 7.32 7.28 1s94A1 MET 33 H -0.45 0.05 -0.18 -0.55 8.47 7.34 1s94A1 MET 33 HA -0.06 0.21 0.57 -0.75 4.52 4.48 1s94A1 MET 33 HB2 -0.39 -0.02 0.08 -0.04 2.15 1.77 1s94A1 MET 33 HB3 -0.08 0.06 -0.12 -0.04 2.03 1.85 1s94A1 MET 33 HG2 0.03 -0.02 -0.09 -0.04 2.63 2.52 1s94A1 MET 33 HG3 -0.04 -0.02 0.00 -0.04 2.56 2.46 1s94A1 MET 33 HE3 -0.18 -0.02 0.02 -0.04 2.10 1.88 1s94A1 GLU 34 H -0.11 0.08 -0.01 -0.55 8.60 8.01 1s94A1 GLU 34 HA 0.14 0.11 0.58 -0.75 4.29 4.37 1s94A1 GLU 34 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1s94A1 GLU 34 HB3 -0.02 0.04 0.05 -0.04 1.99 2.03 1s94A1 GLU 34 HG2 0.03 0.03 -0.14 -0.04 2.34 2.21 1s94A1 GLU 34 HG3 0.06 -0.01 0.07 -0.04 2.34 2.42 1s94A1 GLU 35 H 0.01 0.19 -0.43 -0.55 8.60 7.83 1s94A1 GLU 35 HA 0.03 0.08 0.45 -0.75 4.29 4.10 1s94A1 PHE 36 H 0.13 0.35 -0.14 -0.55 8.34 8.12 1s94A1 PHE 36 HA -0.06 0.01 0.29 -0.75 4.62 4.11 1s94A1 PHE 36 HB2 -0.08 0.11 0.21 -0.04 3.15 3.35 1s94A1 PHE 36 HB3 -0.24 0.01 0.22 -0.04 3.06 3.01 1s94A1 PHE 36 HD2 -0.58 0.05 -0.13 -0.04 7.28 6.58 1s94A1 PHE 36 HE2 -0.16 0.00 -0.03 -0.04 7.38 7.14 1s94A1 PHE 36 HZ 0.01 0.01 0.03 -0.04 7.32 7.32 1s94A1 PHE 37 H 0.02 0.24 -0.80 -0.55 8.34 7.25 1s94A1 PHE 37 HA -0.16 0.07 0.87 -0.75 4.62 4.64 1s94A1 PHE 37 HB2 0.04 0.11 0.15 -0.04 3.15 3.40 1s94A1 PHE 37 HB3 0.00 -0.03 0.03 -0.04 3.06 3.02 1s94A1 PHE 37 HD2 0.05 -0.02 0.04 -0.04 7.28 7.32 1s94A1 PHE 37 HE2 0.15 -0.03 -0.04 -0.04 7.38 7.42 1s94A1 PHE 37 HZ 0.12 -0.02 -0.04 -0.04 7.32 7.34 1s94A1 GLU 38 H 0.11 0.37 0.13 -0.55 8.60 8.65 1s94A1 GLU 38 HA 0.03 -0.02 0.33 -0.75 4.29 3.88 1s94A1 GLN 39 H -0.07 0.46 -0.56 -0.55 8.47 7.76 1s94A1 GLN 39 HA -0.05 0.05 0.46 -0.75 4.36 4.06 1s94A1 VAL 40 H -0.28 0.41 -0.06 -0.55 8.24 7.76 1s94A1 VAL 40 HA -0.16 0.00 0.54 -0.75 4.13 3.76 1s94A1 VAL 40 HB -0.08 0.05 0.27 -0.04 2.12 2.32 1s94A1 VAL 40 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 1s94A1 VAL 40 HG23 -0.75 0.10 0.14 -0.04 0.95 0.40 1s94A1 GLU 41 H -0.01 0.72 -0.07 -0.55 8.60 8.70 1s94A1 GLU 41 HA -0.00 -0.01 0.31 -0.75 4.29 3.83 1s94A1 GLU 42 H -0.04 0.30 -1.09 -0.55 8.60 7.23 1s94A1 GLU 42 HA -0.01 0.07 0.79 -0.75 4.29 4.37 1s94A1 GLU 42 HB2 -0.02 -0.05 0.10 -0.04 2.09 2.08 1s94A1 GLU 42 HB3 -0.03 0.24 0.20 -0.04 1.99 2.37 1s94A1 GLU 42 HG2 -0.04 0.07 0.10 -0.04 2.34 2.43 1s94A1 GLU 42 HG3 -0.02 -0.09 -0.12 -0.04 2.34 2.07 1s94A1 ILE 43 H -0.05 0.49 0.18 -0.55 8.25 8.32 1s94A1 ILE 43 HA -0.04 -0.00 0.47 -0.75 4.18 3.85 1s94A1 ILE 43 HB -0.06 0.14 0.19 -0.04 1.89 2.12 1s94A1 ILE 43 HG12 -0.09 -0.01 -0.02 -0.04 1.49 1.34 1s94A1 ILE 43 HG13 -0.06 -0.06 0.08 -0.04 1.21 1.13 1s94A1 ILE 43 HG23 -0.08 -0.01 -0.10 -0.04 0.93 0.70 1s94A1 ILE 43 HD13 -0.07 0.05 -0.10 -0.04 0.88 0.71 1s94A1 ARG 44 H -0.02 0.27 -0.67 -0.55 8.46 7.48 1s94A1 ARG 44 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1s94A1 ARG 44 HB2 -0.01 0.15 0.06 -0.04 1.90 2.06 1s94A1 ARG 44 HB3 -0.00 0.04 0.05 -0.04 1.80 1.85 1s94A1 ARG 44 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1s94A1 ARG 44 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.54 1s94A1 ARG 44 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1s94A1 ARG 44 HD3 0.00 0.01 -0.11 -0.04 3.22 3.08 1s94A1 ALA 45 H -0.00 0.43 -0.08 -0.55 8.40 8.20 1s94A1 ALA 45 HA 0.00 0.01 0.29 -0.75 4.34 3.89 1s94A1 ALA 45 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1s94A1 MET 46 H 0.00 0.44 -0.54 -0.55 8.47 7.83 1s94A1 MET 46 HA 0.01 0.02 0.53 -0.75 4.52 4.32 1s94A1 MET 46 HB2 -0.00 0.25 0.11 -0.04 2.15 2.46 1s94A1 MET 46 HB3 0.02 0.07 0.07 -0.04 2.03 2.15 1s94A1 MET 46 HG2 0.01 0.02 0.00 -0.04 2.63 2.62 1s94A1 MET 46 HG3 0.00 -0.04 0.05 -0.04 2.56 2.54 1s94A1 MET 46 HE3 -0.01 0.02 -0.08 -0.04 2.10 1.99 1s94A1 ILE 47 H 0.03 0.51 -0.15 -0.55 8.25 8.08 1s94A1 ILE 47 HA 0.08 -0.03 0.26 -0.75 4.18 3.74 1s94A1 ILE 47 HB 0.06 0.32 0.30 -0.04 1.89 2.53 1s94A1 ILE 47 HG12 0.10 -0.01 0.06 -0.04 1.49 1.60 1s94A1 ILE 47 HG13 0.30 -0.06 0.09 -0.04 1.21 1.50 1s94A1 ILE 47 HG23 0.03 -0.01 -0.16 -0.04 0.93 0.75 1s94A1 ILE 47 HD13 0.18 -0.04 -0.10 -0.04 0.88 0.89 1s94A1 ASP 48 H 0.02 0.25 -0.50 -0.55 8.40 7.62 1s94A1 ASP 48 HA 0.01 0.07 0.77 -0.75 4.63 4.73 1s94A1 ASP 48 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 1s94A1 ASP 48 HB3 0.01 -0.04 0.03 -0.04 2.70 2.66 1s94A1 LYS 49 H 0.01 0.50 0.00 -0.55 8.42 8.37 1s94A1 LYS 49 HA 0.01 -0.02 0.42 -0.75 4.32 3.97 1s94A1 ILE 50 H 0.01 0.35 -0.41 -0.55 8.25 7.65 1s94A1 ILE 50 HA -0.02 0.05 0.30 -0.75 4.18 3.75 1s94A1 ILE 50 HB -0.02 -0.04 -0.08 -0.04 1.89 1.71 1s94A1 ILE 50 HG12 -0.09 0.05 -0.23 -0.04 1.49 1.18 1s94A1 ILE 50 HG13 -0.12 -0.08 -0.04 -0.04 1.21 0.93 1s94A1 ILE 50 HG23 0.05 0.08 -0.11 -0.04 0.93 0.91 1s94A1 ILE 50 HD13 -0.14 0.03 -0.04 -0.04 0.88 0.69 1s94A1 SER 51 H -0.00 0.34 -0.22 -0.55 8.46 8.03 1s94A1 SER 51 HA -0.00 0.04 0.61 -0.75 4.49 4.39 1s94A1 ASP 52 H 0.01 0.79 0.13 -0.55 8.40 8.78 1s94A1 ASP 52 HA 0.01 -0.03 0.42 -0.75 4.63 4.28 1s94A1 ASN 53 H 0.01 0.23 -0.96 -0.55 8.53 7.27 1s94A1 ASN 53 HA 0.03 -0.02 0.31 -0.75 4.76 4.33 1s94A1 ASN 53 HB2 0.01 0.18 0.23 -0.04 2.88 3.25 1s94A1 ASN 53 HB3 0.03 -0.04 0.00 -0.04 2.79 2.74 1s94A1 ASN 53 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 1s94A1 ASN 53 HD22 0.00 -0.04 -0.03 -0.04 7.74 7.63 1s94A1 VAL 54 H 0.05 0.52 0.13 -0.55 8.24 8.40 1s94A1 VAL 54 HA 0.21 -0.01 0.35 -0.75 4.13 3.92 1s94A1 VAL 54 HB 0.08 0.03 0.11 -0.04 2.12 2.29 1s94A1 VAL 54 HG13 0.14 -0.01 -0.07 -0.04 0.97 0.99 1s94A1 VAL 54 HG23 0.16 0.09 0.14 -0.04 0.95 1.31 1s94A1 ASP 55 H 0.04 0.45 -0.31 -0.55 8.40 8.03 1s94A1 ASP 55 HA 0.02 -0.01 0.41 -0.75 4.63 4.30 1s94A1 ASP 55 HB2 0.02 0.27 0.09 -0.04 2.71 3.04 1s94A1 ASP 55 HB3 0.01 -0.07 0.02 -0.04 2.70 2.62 1s94A1 ALA 56 H 0.04 0.58 -0.16 -0.55 8.40 8.31 1s94A1 ALA 56 HA 0.03 0.06 1.01 -0.75 4.34 4.68 1s94A1 ALA 56 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1s94A1 VAL 57 H 0.06 0.55 0.07 -0.55 8.24 8.37 1s94A1 VAL 57 HA 0.07 -0.00 0.53 -0.75 4.13 3.97 1s94A1 LYS 58 H 0.03 0.01 -1.03 -0.55 8.42 6.88 1s94A1 LYS 58 HA -0.02 0.17 0.75 -0.75 4.32 4.47 1s94A1 LYS 59 H 0.02 0.37 0.10 -0.55 8.42 8.35 1s94A1 LYS 59 HA 0.03 0.06 0.49 -0.75 4.32 4.14 1s94A1 LYS 60 H 0.03 0.43 0.09 -0.55 8.42 8.42 1s94A1 LYS 60 HA 0.02 -0.04 0.16 -0.75 4.32 3.70 1s94A1 HIS 61 H 0.12 0.12 -0.78 -0.55 8.41 7.33 1s94A1 HIS 61 HA 0.00 -0.05 0.23 -0.75 4.63 4.06 1s94A1 HIS 61 HB2 -0.01 0.03 0.05 -0.04 3.26 3.29 1s94A1 HIS 61 HB3 -0.01 0.15 0.01 -0.04 3.20 3.30 1s94A1 HIS 61 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.88 1s94A1 HIS 61 HE1 0.08 -0.03 0.03 -0.04 7.75 7.79 1s94A1 SER 62 H 0.12 0.60 -0.06 -0.55 8.46 8.57 1s94A1 SER 62 HA 0.16 -0.00 0.50 -0.75 4.49 4.39 1s94A1 SER 62 HB2 0.05 -0.06 0.08 -0.04 3.95 3.98 1s94A1 SER 62 HB3 0.06 0.13 0.23 -0.04 3.93 4.31 1s94A1 ASP 63 H 0.02 0.36 -0.18 -0.55 8.40 8.06 1s94A1 ASP 63 HA 0.00 -0.01 0.06 -0.75 4.63 3.94 1s94A1 ASP 63 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.69 1s94A1 ASP 63 HB3 -0.00 -0.05 -0.06 -0.04 2.70 2.54 1s94A1 ILE 64 H -0.05 0.30 -0.27 -0.55 8.25 7.69 1s94A1 ILE 64 HA -0.05 -0.10 0.54 -0.75 4.18 3.81 1s94A1 ILE 64 HB -0.22 0.33 0.15 -0.04 1.89 2.11 1s94A1 ILE 64 HG12 -0.07 -0.11 0.08 -0.04 1.49 1.36 1s94A1 ILE 64 HG13 -0.06 0.01 0.12 -0.04 1.21 1.23 1s94A1 ILE 64 HG23 -0.16 -0.04 -0.10 -0.04 0.93 0.59 1s94A1 ILE 64 HD13 -0.11 -0.02 -0.12 -0.04 0.88 0.59 1s94A1 LEU 65 H -0.05 0.38 -0.07 -0.55 8.37 8.09 1s94A1 LEU 65 HA -0.04 -0.10 0.69 -0.75 4.35 4.15 1s94A1 LEU 65 HB2 0.07 0.08 0.30 -0.04 1.64 2.05 1s94A1 LEU 65 HB3 0.01 -0.10 0.10 -0.04 1.64 1.62 1s94A1 LEU 65 HG 0.04 0.13 0.10 -0.04 1.64 1.87 1s94A1 LEU 65 HD13 0.16 -0.02 0.06 -0.04 0.93 1.09 1s94A1 LEU 65 HD23 -0.05 -0.03 -0.05 -0.04 0.89 0.72 1s94A1 SER 66 H -0.02 0.15 0.17 -0.55 8.46 8.22 1s94A1 SER 66 HA -0.01 -0.02 0.18 -0.75 4.49 3.88 1s94A1 SER 66 HB2 -0.01 -0.14 0.06 -0.04 3.95 3.82 1s94A1 SER 66 HB3 -0.00 0.11 0.26 -0.04 3.93 4.27 1s94A1 MET 74 HA -0.00 0.01 0.24 -0.75 4.52 4.02 1s94A1 LYS 75 H -0.01 0.21 0.13 -0.55 8.42 8.19 1s94A1 LYS 75 HA -0.03 0.12 0.48 -0.75 4.32 4.14 1s94A1 GLU 76 H -0.00 0.14 -0.19 -0.55 8.60 8.01 1s94A1 GLU 76 HA 0.01 0.13 0.67 -0.75 4.29 4.34 1s94A1 GLU 77 H 0.00 0.21 -0.12 -0.55 8.60 8.15 1s94A1 GLU 77 HA 0.01 0.00 0.32 -0.75 4.29 3.87 1s94A1 GLU 77 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 1s94A1 GLU 77 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1s94A1 GLU 77 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 1s94A1 GLU 77 HG3 0.00 0.12 0.09 -0.04 2.34 2.52 1s94A1 LEU 78 H 0.01 0.43 -0.58 -0.55 8.37 7.68 1s94A1 LEU 78 HA 0.04 0.04 0.39 -0.75 4.35 4.06 1s94A1 LEU 78 HB2 0.00 0.05 -0.00 -0.04 1.64 1.64 1s94A1 LEU 78 HB3 0.01 0.08 0.08 -0.04 1.64 1.77 1s94A1 LEU 78 HG 0.07 -0.08 -0.21 -0.04 1.64 1.39 1s94A1 LEU 78 HD13 0.10 0.01 -0.05 -0.04 0.93 0.96 1s94A1 LEU 78 HD23 0.02 0.01 -0.04 -0.04 0.89 0.85 1s94A1 GLU 79 H 0.02 0.32 -0.05 -0.55 8.60 8.34 1s94A1 GLU 79 HA 0.05 0.05 0.43 -0.75 4.29 4.06 1s94A1 GLU 80 H 0.02 0.47 -0.34 -0.55 8.60 8.21 1s94A1 GLU 80 HA 0.02 0.05 0.60 -0.75 4.29 4.21 1s94A1 LEU 81 H 0.04 0.52 -0.01 -0.55 8.37 8.37 1s94A1 LEU 81 HA 0.03 -0.02 0.44 -0.75 4.35 4.05 1s94A1 LEU 81 HB2 0.06 0.18 0.22 -0.04 1.64 2.05 1s94A1 LEU 81 HB3 0.07 -0.04 0.02 -0.04 1.64 1.65 1s94A1 LEU 81 HG 0.03 0.23 0.14 -0.04 1.64 2.00 1s94A1 LEU 81 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.81 1s94A1 LEU 81 HD23 0.03 -0.03 0.04 -0.04 0.89 0.89 1s94A1 MET 82 H 0.07 0.47 -0.37 -0.55 8.47 8.09 1s94A1 MET 82 HA 0.17 0.03 0.15 -0.75 4.52 4.11 1s94A1 MET 82 HB2 0.08 0.06 0.07 -0.04 2.15 2.32 1s94A1 MET 82 HB3 0.14 -0.03 0.04 -0.04 2.03 2.13 1s94A1 MET 82 HG2 0.19 -0.03 0.00 -0.04 2.63 2.75 1s94A1 MET 82 HG3 0.11 0.15 0.04 -0.04 2.56 2.82 1s94A1 MET 82 HE3 0.09 -0.01 -0.01 -0.04 2.10 2.13 1s94A1 THR 83 H 0.04 0.35 -0.61 -0.55 8.28 7.51 1s94A1 THR 83 HA 0.02 0.08 0.64 -0.75 4.39 4.37 1s94A1 THR 83 HB 0.03 0.32 0.23 -0.04 4.32 4.85 1s94A1 THR 83 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.12 1s94A1 ASP 84 H 0.01 0.53 0.07 -0.55 8.40 8.47 1s94A1 ASP 84 HA -0.00 -0.02 0.53 -0.75 4.63 4.38 1s94A1 ASP 84 HB2 0.01 0.20 0.21 -0.04 2.71 3.09 1s94A1 ASP 84 HB3 -0.00 -0.03 -0.07 -0.04 2.70 2.55 1s94A1 ILE 85 H -0.02 0.51 -0.23 -0.55 8.25 7.95 1s94A1 ILE 85 HA -0.10 -0.02 0.18 -0.75 4.18 3.48 1s94A1 ILE 85 HB -0.18 0.11 0.03 -0.04 1.89 1.81 1s94A1 ILE 85 HG12 -0.09 0.02 0.04 -0.04 1.49 1.43 1s94A1 ILE 85 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.15 1s94A1 ILE 85 HG23 -0.83 -0.00 -0.10 -0.04 0.93 -0.05 1s94A1 ILE 85 HD13 0.15 -0.02 -0.21 -0.04 0.88 0.76 1s94A1 LYS 86 H -0.05 0.25 -0.46 -0.55 8.42 7.60 1s94A1 LYS 86 HA -0.07 0.04 0.42 -0.75 4.32 3.95 1s94A1 ARG 87 H -0.01 0.57 -0.13 -0.55 8.46 8.33 1s94A1 ARG 87 HA 0.00 0.04 0.43 -0.75 4.34 4.06 1s94A1 THR 88 H -0.00 0.47 0.23 -0.55 8.28 8.42 1s94A1 THR 88 HA 0.01 -0.07 0.33 -0.75 4.39 3.91 1s94A1 THR 88 HB -0.00 0.11 -0.06 -0.04 4.32 4.33 1s94A1 THR 88 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.13 1s94A1 ALA 89 H 0.00 0.41 -0.64 -0.55 8.40 7.63 1s94A1 ALA 89 HA 0.23 -0.04 0.51 -0.75 4.34 4.29 1s94A1 ALA 89 HB3 0.09 0.06 0.07 -0.04 1.41 1.59 1s94A1 ASN 90 H 0.03 0.54 0.00 -0.55 8.53 8.56 1s94A1 ASN 90 HA 0.02 -0.04 0.34 -0.75 4.76 4.33 1s94A1 ASN 90 HB2 0.01 0.10 0.22 -0.04 2.88 3.17 1s94A1 ASN 90 HB3 0.01 -0.08 0.01 -0.04 2.79 2.68 1s94A1 ASN 90 HD21 0.02 -0.13 0.11 -0.04 7.03 6.99 1s94A1 ASN 90 HD22 0.01 0.18 0.31 -0.04 7.74 8.20 1s94A1 LYS 91 H 0.00 0.48 -0.21 -0.55 8.42 8.14 1s94A1 LYS 91 HA -0.02 0.01 0.53 -0.75 4.32 4.08 1s94A1 LYS 91 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.86 1s94A1 LYS 91 HB3 -0.01 0.17 0.17 -0.04 1.79 2.09 1s94A1 LYS 91 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 1s94A1 LYS 91 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1s94A1 LYS 91 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 1s94A1 LYS 91 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1s94A1 LYS 91 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1s94A1 LYS 91 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.94 1s94A1 VAL 92 H -0.02 0.56 -0.03 -0.55 8.24 8.19 1s94A1 VAL 92 HA -0.11 -0.11 0.31 -0.75 4.13 3.47 1s94A1 VAL 92 HB -0.05 0.28 0.28 -0.04 2.12 2.60 1s94A1 VAL 92 HG13 -0.53 -0.03 -0.09 -0.04 0.97 0.28 1s94A1 VAL 92 HG23 0.00 -0.01 0.09 -0.04 0.95 0.99 1s94A1 ARG 93 H -0.12 0.51 -0.19 -0.55 8.46 8.10 1s94A1 ARG 93 HA -0.34 -0.00 0.32 -0.75 4.34 3.57 1s94A1 ARG 93 HB2 -0.03 0.04 0.02 -0.04 1.90 1.88 1s94A1 ARG 93 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 1s94A1 ARG 93 HG2 -0.01 -0.02 0.05 -0.04 1.67 1.65 1s94A1 ARG 93 HG3 -0.06 -0.04 0.12 -0.04 1.67 1.65 1s94A1 ARG 93 HD2 0.15 -0.01 -0.00 -0.04 3.22 3.32 1s94A1 ARG 93 HD3 0.09 0.02 -0.02 -0.04 3.22 3.27 1s94A1 GLY 94 H -0.08 0.67 -0.49 -0.55 8.43 7.99 1s94A1 GLY 94 HA2 -0.03 0.06 0.79 -0.51 4.01 4.32 1s94A1 GLY 94 HA3 -0.03 0.10 0.38 -0.51 4.01 3.95 1s94A1 LYS 95 H -0.05 0.55 0.17 -0.55 8.42 8.54 1s94A1 LYS 95 HA -0.02 -0.01 0.44 -0.75 4.32 3.97 1s94A1 LYS 95 HB2 -0.06 0.08 0.06 -0.04 1.87 1.90 1s94A1 LYS 95 HB3 -0.04 -0.03 0.09 -0.04 1.79 1.77 1s94A1 LYS 95 HG2 -0.03 -0.03 0.05 -0.04 1.46 1.41 1s94A1 LYS 95 HG3 -0.04 0.10 -0.11 -0.04 1.46 1.36 1s94A1 LYS 95 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1s94A1 LYS 95 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1s94A1 LYS 95 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1s94A1 LYS 95 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1s94A1 LEU 96 H -0.08 0.38 -0.56 -0.55 8.37 7.57 1s94A1 LEU 96 HA 0.08 0.02 0.67 -0.75 4.35 4.36 1s94A1 LEU 96 HB2 -0.11 0.14 -0.02 -0.04 1.64 1.61 1s94A1 LEU 96 HB3 0.07 -0.03 -0.08 -0.04 1.64 1.56 1s94A1 LEU 96 HG -0.33 0.13 -0.02 -0.04 1.64 1.38 1s94A1 LEU 96 HD13 -0.30 -0.01 -0.01 -0.04 0.93 0.57 1s94A1 LEU 96 HD23 -0.10 -0.04 -0.10 -0.04 0.89 0.61 1s94A1 LYS 97 H -0.00 0.33 -0.03 -0.55 8.42 8.17 1s94A1 LYS 97 HA 0.02 0.01 0.48 -0.75 4.32 4.08 1s94A1 THR 98 H 0.00 0.56 -0.08 -0.55 8.28 8.21 1s94A1 THR 98 HA -0.00 0.01 0.36 -0.75 4.39 4.00 1s94A1 THR 98 HB 0.01 0.11 0.11 -0.04 4.32 4.50 1s94A1 THR 98 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 1s94A1 ILE 99 H 0.04 0.37 -0.26 -0.55 8.25 7.86 1s94A1 ILE 99 HA 0.08 -0.05 0.42 -0.75 4.18 3.87 1s94A1 ILE 99 HB 0.19 0.15 0.22 -0.04 1.89 2.40 1s94A1 ILE 99 HG12 0.15 -0.08 0.05 -0.04 1.49 1.57 1s94A1 ILE 99 HG13 0.04 0.11 0.10 -0.04 1.21 1.42 1s94A1 ILE 99 HG23 0.28 -0.02 -0.15 -0.04 0.93 0.99 1s94A1 ILE 99 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 1s94A1 GLU 100 H -0.02 0.83 0.10 -0.55 8.60 8.97 1s94A1 GLU 100 HA -0.60 -0.05 0.43 -0.75 4.29 3.31 1s94A1 GLU 100 HB2 -0.28 -0.01 0.11 -0.04 2.09 1.86 1s94A1 GLU 100 HB3 -0.07 0.07 0.19 -0.04 1.99 2.13 1s94A1 GLU 100 HG2 -0.10 0.01 -0.26 -0.04 2.34 1.95 1s94A1 GLU 100 HG3 -0.23 -0.05 0.03 -0.04 2.34 2.04 1s94A1 LEU 101 H -0.06 0.57 -0.55 -0.55 8.37 7.78 1s94A1 LEU 101 HA -0.07 0.01 0.39 -0.75 4.35 3.93 1s94A1 ASN 102 H -0.03 0.64 0.20 -0.55 8.53 8.80 1s94A1 ASN 102 HA -0.04 -0.01 0.42 -0.75 4.76 4.37 1s94A1 ASN 102 HB2 0.01 0.07 0.17 -0.04 2.88 3.09 1s94A1 ASN 102 HB3 -0.02 -0.05 -0.04 -0.04 2.79 2.64 1s94A1 ASN 102 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 1s94A1 ASN 102 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.69 1s94A1 ILE 103 H -0.07 0.53 -0.15 -0.55 8.25 8.00 1s94A1 ILE 103 HA -0.10 -0.04 0.41 -0.75 4.18 3.69 1s94A1 ILE 103 HB -0.16 0.19 0.07 -0.04 1.89 1.95 1s94A1 ILE 103 HG12 -0.11 -0.08 -0.03 -0.04 1.49 1.22 1s94A1 ILE 103 HG13 -0.08 -0.02 -0.01 -0.04 1.21 1.06 1s94A1 ILE 103 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 1s94A1 ILE 103 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.55 1s94A1 GLU 104 H -0.11 0.51 -0.14 -0.55 8.60 8.32 1s94A1 GLU 104 HA -0.07 -0.06 0.14 -0.75 4.29 3.54 1s94A1 GLU 104 HB2 -0.08 0.24 0.32 -0.04 2.09 2.53 1s94A1 GLU 104 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 1s94A1 GLU 104 HG2 -0.05 -0.05 0.04 -0.04 2.34 2.24 1s94A1 GLU 104 HG3 -0.08 -0.04 0.07 -0.04 2.34 2.25 1s94A1 GLN 105 H -0.06 0.54 -0.16 -0.55 8.47 8.24 1s94A1 GLN 105 HA -0.05 0.02 0.39 -0.75 4.36 3.97 1s94A1 GLU 106 H -0.08 0.54 -0.09 -0.55 8.60 8.42 1s94A1 GLU 106 HA -0.09 -0.00 0.43 -0.75 4.29 3.88 1s94A1 GLU 106 HB2 -0.11 0.13 0.17 -0.04 2.09 2.24 1s94A1 GLU 106 HB3 -0.14 -0.16 0.17 -0.04 1.99 1.82 1s94A1 GLU 106 HG2 -0.13 -0.04 0.04 -0.04 2.34 2.17 1s94A1 GLU 106 HG3 -0.10 0.12 0.10 -0.04 2.34 2.43 1s94A1 GLU 107 H -0.06 0.37 -0.96 -0.55 8.60 7.40 1s94A1 GLU 107 HA -0.06 0.08 0.71 -0.75 4.29 4.27 1s94A1 SER 113 HA -0.00 0.03 0.20 -0.75 4.49 3.96 1s94A1 SER 113 HB2 -0.03 0.16 0.14 -0.04 3.95 4.18 1s94A1 SER 113 HB3 -0.02 -0.13 0.06 -0.04 3.93 3.80 1s94A1 ALA 114 H 0.01 0.00 0.20 -0.55 8.40 8.07 1s94A1 ALA 114 HA 0.01 0.27 0.94 -0.75 4.34 4.81 1s94A1 ALA 114 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1s94A1 ASP 115 H 0.04 0.10 0.18 -0.55 8.40 8.17 1s94A1 ASP 115 HA 0.03 0.14 0.63 -0.75 4.63 4.67 1s94A1 ASP 115 HB2 0.12 0.00 0.13 -0.04 2.71 2.92 1s94A1 ASP 115 HB3 0.10 0.04 0.02 -0.04 2.70 2.81 1s94A1 LEU 116 H -0.01 0.03 -0.24 -0.55 8.37 7.59 1s94A1 LEU 116 HA -0.12 0.12 0.58 -0.75 4.35 4.17 1s94A1 LEU 116 HB2 -0.07 0.07 -0.00 -0.04 1.64 1.59 1s94A1 LEU 116 HB3 -0.04 -0.00 -0.07 -0.04 1.64 1.49 1s94A1 LEU 116 HG -0.06 -0.12 -0.36 -0.04 1.64 1.05 1s94A1 LEU 116 HD13 -0.09 0.04 -0.17 -0.04 0.93 0.68 1s94A1 LEU 116 HD23 -0.04 0.04 -0.07 -0.04 0.89 0.78 1s94A1 ARG 117 H -0.01 0.12 -0.40 -0.55 8.46 7.61 1s94A1 ARG 117 HA -0.01 0.03 0.16 -0.75 4.34 3.77 1s94A1 ARG 117 HB2 0.00 0.15 0.12 -0.04 1.90 2.13 1s94A1 ARG 117 HB3 0.01 0.02 0.15 -0.04 1.80 1.94 1s94A1 ARG 117 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1s94A1 ARG 117 HG3 0.02 -0.02 -0.14 -0.04 1.67 1.49 1s94A1 ARG 117 HD2 0.02 -0.06 0.09 -0.04 3.22 3.23 1s94A1 ARG 117 HD3 0.01 0.04 0.03 -0.04 3.22 3.25 1s94A1 ILE 118 H 0.01 0.33 -0.46 -0.55 8.25 7.58 1s94A1 ILE 118 HA 0.08 0.05 0.55 -0.75 4.18 4.11 1s94A1 ILE 118 HB 0.03 0.08 0.09 -0.04 1.89 2.05 1s94A1 ILE 118 HG12 0.12 -0.02 0.03 -0.04 1.49 1.58 1s94A1 ILE 118 HG13 0.07 0.08 0.04 -0.04 1.21 1.36 1s94A1 ILE 118 HG23 0.33 -0.01 -0.13 -0.04 0.93 1.07 1s94A1 ILE 118 HD13 0.13 -0.03 -0.00 -0.04 0.88 0.93 1s94A1 ARG 119 H -0.16 0.35 -0.09 -0.55 8.46 8.00 1s94A1 ARG 119 HA -0.04 -0.05 0.35 -0.75 4.34 3.85 1s94A1 ARG 119 HB2 -0.27 0.09 0.21 -0.04 1.90 1.89 1s94A1 ARG 119 HB3 -0.41 -0.03 0.01 -0.04 1.80 1.33 1s94A1 ARG 119 HG2 -2.14 -0.07 0.08 -0.04 1.67 -0.51 1s94A1 ARG 119 HG3 -0.58 0.29 0.22 -0.04 1.67 1.57 1s94A1 ARG 119 HD2 -0.52 0.01 0.01 -0.04 3.22 2.67 1s94A1 ARG 119 HD3 -1.49 -0.03 0.03 -0.04 3.22 1.68 1s94A1 LYS 120 H -0.04 0.45 -0.12 -0.55 8.42 8.16 1s94A1 LYS 120 HA 0.07 -0.01 0.21 -0.75 4.32 3.83 1s94A1 THR 121 H 0.07 0.35 -0.62 -0.55 8.28 7.53 1s94A1 THR 121 HA 0.08 -0.01 0.50 -0.75 4.39 4.21 1s94A1 THR 121 HB 0.08 0.31 0.30 -0.04 4.32 4.97 1s94A1 THR 121 HG23 0.09 -0.06 -0.02 -0.04 1.22 1.19 1s94A1 GLN 122 H 0.18 0.56 0.18 -0.55 8.47 8.85 1s94A1 GLN 122 HA 0.13 -0.08 0.43 -0.75 4.36 4.08 1s94A1 GLN 122 HB2 0.42 0.08 0.16 -0.04 2.15 2.77 1s94A1 GLN 122 HB3 0.23 -0.07 0.04 -0.04 2.02 2.17 1s94A1 GLN 122 HG2 0.23 -0.01 0.08 -0.04 2.40 2.66 1s94A1 GLN 122 HG3 0.47 0.00 -0.06 -0.04 2.39 2.76 1s94A1 GLN 122 HE21 0.09 -0.01 -0.01 -0.04 6.97 7.00 1s94A1 GLN 122 HE22 0.24 0.02 -0.01 -0.04 7.69 7.90 1s94A1 TYR 123 H 0.31 0.76 -0.14 -0.55 8.29 8.67 1s94A1 TYR 123 HA 0.07 -0.05 0.35 -0.75 4.56 4.18 1s94A1 TYR 123 HB2 0.11 -0.07 -0.05 -0.04 3.06 3.02 1s94A1 TYR 123 HB3 0.06 0.18 -0.02 -0.04 2.98 3.17 1s94A1 TYR 123 HD2 0.03 0.02 -0.12 -0.04 7.15 7.05 1s94A1 TYR 123 HE2 -0.00 0.04 -0.00 -0.04 6.85 6.84 1s94A1 SER 124 H 0.15 0.51 -0.37 -0.55 8.46 8.20 1s94A1 SER 124 HA -0.08 0.02 0.62 -0.75 4.49 4.30 1s94A1 SER 124 HB2 0.12 0.09 0.17 -0.04 3.95 4.29 1s94A1 SER 124 HB3 0.06 0.07 0.18 -0.04 3.93 4.20 1s94A1 THR 125 H 0.04 0.45 0.09 -0.55 8.28 8.30 1s94A1 THR 125 HA 0.01 0.02 0.44 -0.75 4.39 4.11 1s94A1 THR 125 HB 0.04 -0.02 0.24 -0.04 4.32 4.54 1s94A1 THR 125 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.12 1s94A1 ILE 126 H -0.00 0.35 0.08 -0.55 8.25 8.13 1s94A1 ILE 126 HA -0.01 -0.03 0.41 -0.75 4.18 3.80 1s94A1 ILE 126 HB -0.06 0.31 0.10 -0.04 1.89 2.20 1s94A1 ILE 126 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1s94A1 ILE 126 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.08 1s94A1 ILE 126 HG23 -0.12 0.00 -0.20 -0.04 0.93 0.57 1s94A1 ILE 126 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1s94A1 SER 127 H -0.22 0.45 -0.36 -0.55 8.46 7.78 1s94A1 SER 127 HA -0.16 -0.03 0.43 -0.75 4.49 3.98 1s94A1 SER 127 HB2 -0.84 0.13 0.22 -0.04 3.95 3.41 1s94A1 SER 127 HB3 -0.30 0.08 0.26 -0.04 3.93 3.93 1s94A1 ARG 128 H -0.04 0.72 -0.06 -0.55 8.46 8.52 1s94A1 ARG 128 HA 0.02 -0.02 0.49 -0.75 4.34 4.07 1s94A1 LYS 129 H 0.01 0.65 0.07 -0.55 8.42 8.60 1s94A1 LYS 129 HA 0.01 -0.03 0.40 -0.75 4.32 3.94 1s94A1 PHE 130 H 0.13 0.34 -0.82 -0.55 8.34 7.44 1s94A1 PHE 130 HA -0.03 0.02 0.66 -0.75 4.62 4.51 1s94A1 PHE 130 HB2 -0.06 0.06 0.12 -0.04 3.15 3.23 1s94A1 PHE 130 HB3 -0.06 0.26 0.27 -0.04 3.06 3.49 1s94A1 PHE 130 HD2 -0.04 0.01 -0.01 -0.04 7.28 7.21 1s94A1 PHE 130 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.28 1s94A1 PHE 130 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 1s94A1 VAL 131 H 0.13 0.51 0.21 -0.55 8.24 8.55 1s94A1 VAL 131 HA -0.13 -0.01 0.35 -0.75 4.13 3.59 1s94A1 VAL 131 HB 0.01 0.08 0.13 -0.04 2.12 2.30 1s94A1 VAL 131 HG13 -0.01 -0.02 0.00 -0.04 0.97 0.91 1s94A1 VAL 131 HG23 0.10 0.05 0.10 -0.04 0.95 1.16 1s94A1 GLU 132 H -0.03 0.56 -0.48 -0.55 8.60 8.11 1s94A1 GLU 132 HA -0.04 0.01 0.53 -0.75 4.29 4.05 1s94A1 VAL 133 H -0.08 0.51 0.04 -0.55 8.24 8.15 1s94A1 VAL 133 HA -0.05 -0.04 0.35 -0.75 4.13 3.64 1s94A1 VAL 133 HB -0.17 0.09 0.22 -0.04 2.12 2.22 1s94A1 VAL 133 HG13 -0.07 -0.03 -0.11 -0.04 0.97 0.72 1s94A1 VAL 133 HG23 -0.02 0.09 0.19 -0.04 0.95 1.16 1s94A1 MET 134 H -0.32 0.68 -0.27 -0.55 8.47 8.01 1s94A1 MET 134 HA -0.20 0.02 0.35 -0.75 4.52 3.93 1s94A1 MET 134 HB2 -0.45 0.05 -0.00 -0.04 2.15 1.71 1s94A1 MET 134 HB3 -0.25 -0.04 -0.01 -0.04 2.03 1.70 1s94A1 MET 134 HG2 -1.71 0.05 -0.06 -0.04 2.63 0.86 1s94A1 MET 134 HG3 -0.68 -0.03 -0.04 -0.04 2.56 1.77 1s94A1 MET 134 HE3 -0.24 -0.01 -0.01 -0.04 2.10 1.81 1s94A1 SER 135 H -0.09 0.54 -0.24 -0.55 8.46 8.12 1s94A1 SER 135 HA -0.03 0.03 0.66 -0.75 4.49 4.41 1s94A1 ASP 136 H -0.03 0.39 0.11 -0.55 8.40 8.33 1s94A1 ASP 136 HA -0.02 -0.01 0.42 -0.75 4.63 4.26 1s94A1 ASP 136 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1s94A1 ASP 136 HB3 0.00 0.15 0.10 -0.04 2.70 2.91 1s94A1 TYR 137 H 0.08 0.43 -0.45 -0.55 8.29 7.80 1s94A1 TYR 137 HA -0.06 -0.01 0.39 -0.75 4.56 4.13 1s94A1 TYR 137 HB2 -0.07 0.03 0.10 -0.04 3.06 3.08 1s94A1 TYR 137 HB3 -0.08 0.09 0.11 -0.04 2.98 3.05 1s94A1 TYR 137 HD2 -0.04 0.01 -0.11 -0.04 7.15 6.96 1s94A1 TYR 137 HE2 -0.02 -0.02 -0.06 -0.04 6.85 6.72 1s94A1 ASN 138 H 0.10 0.43 -0.10 -0.55 8.53 8.41 1s94A1 ASN 138 HA 0.06 -0.06 0.26 -0.75 4.76 4.27 1s94A1 THR 139 H -0.05 0.36 -0.75 -0.55 8.28 7.29 1s94A1 THR 139 HA -0.09 -0.02 0.55 -0.75 4.39 4.08 1s94A1 THR 139 HB -0.05 0.01 -0.01 -0.04 4.32 4.24 1s94A1 THR 139 HG23 -0.07 0.07 -0.01 -0.04 1.22 1.17 1s94A1 THR 140 H -0.15 0.38 0.09 -0.55 8.28 8.05 1s94A1 THR 140 HA -0.15 -0.03 0.13 -0.75 4.39 3.58 1s94A1 GLN 141 H -0.37 0.30 -0.29 -0.55 8.47 7.56 1s94A1 GLN 141 HA -0.32 0.01 0.36 -0.75 4.36 3.66 1s94A1 ILE 142 H -0.18 0.23 -0.08 -0.55 8.25 7.68 1s94A1 ILE 142 HA -0.19 -0.08 0.10 -0.75 4.18 3.26 1s94A1 ASP 143 H -0.22 0.31 -0.04 -0.55 8.40 7.90 1s94A1 ASP 143 HA -0.53 -0.01 0.84 -0.75 4.63 4.17 1s94A1 ASP 143 HB2 -0.13 0.03 0.17 -0.04 2.71 2.74 1s94A1 ASP 143 HB3 -0.13 -0.04 0.08 -0.04 2.70 2.57 1s94A1 TYR 144 H -1.41 0.10 0.18 -0.55 8.29 6.61 1s94A1 TYR 144 HA -0.11 0.11 0.34 -0.75 4.56 4.15 1s94A1 TYR 144 HB2 -0.02 -0.13 0.02 -0.04 3.06 2.89 1s94A1 TYR 144 HB3 0.00 0.07 0.11 -0.04 2.98 3.12 1s94A1 TYR 144 HD2 0.00 -0.03 0.09 -0.04 7.15 7.18 1s94A1 TYR 144 HE2 0.01 -0.06 0.07 -0.04 6.85 6.83 1s94A1 ARG 145 H -0.04 0.14 0.16 -0.55 8.46 8.16 1s94A1 ARG 145 HA -0.03 0.04 0.69 -0.75 4.34 4.29 1s94A1 ASP 146 H 0.00 0.14 0.18 -0.55 8.40 8.17 1s94A1 ASP 146 HA 0.01 0.01 0.30 -0.75 4.63 4.19 1s94A1 ASP 146 HB2 0.03 0.17 0.03 -0.04 2.71 2.89 1s94A1 ASP 146 HB3 0.02 -0.04 0.08 -0.04 2.70 2.71 1s94A1 ARG 147 H 0.05 0.36 -0.47 -0.55 8.46 7.85 1s94A1 ARG 147 HA 0.07 -0.10 0.35 -0.75 4.34 3.91 1s94A1 ARG 147 HB2 0.01 0.04 0.01 -0.04 1.90 1.92 1s94A1 ARG 147 HB3 0.02 0.00 -0.18 -0.04 1.80 1.60 1s94A1 ARG 147 HG2 0.08 0.09 -0.07 -0.04 1.67 1.73 1s94A1 ARG 147 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 1s94A1 ARG 147 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1s94A1 ARG 147 HD3 0.04 -0.24 0.05 -0.04 3.22 3.03 1s94A1 CYS 148 H 0.03 -0.01 0.19 -0.55 8.50 8.17 1s94A1 CYS 148 HA 0.01 0.23 0.77 -0.75 4.58 4.84 1s94A1 CYS 148 HB2 0.01 -0.07 0.08 -0.04 2.97 2.94 1s94A1 CYS 148 HB3 0.01 -0.04 0.06 -0.04 2.97 2.96 1s94A1 LYS 149 H 0.02 -0.06 0.01 -0.55 8.42 7.84 1s94A1 LYS 149 HA 0.01 -0.06 0.27 -0.75 4.32 3.78 1s94A1 ALA 150 H 0.01 -0.02 0.14 -0.55 8.40 7.98 1s94A1 ALA 150 HA 0.00 0.13 0.22 -0.75 4.34 3.93 1s94A1 ALA 150 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1s94A1 ARG 151 H 0.00 0.08 0.07 -0.55 8.46 8.06 1s94A1 ARG 151 HA -0.00 0.12 0.18 -0.75 4.34 3.89