============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 36 0.900 -7.324 3.824 0.211 -99.200 -91.000 TRP 40 1.040 1.258 9.978 -1.117 -99.200 -91.000 TRP6 40 1.020 0.876 8.598 -2.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7yA8 GLY 37 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2k7yA8 GLY 37 HA3 -0.00 -0.05 0.19 -0.51 4.01 3.63 2k7yA8 SER 38 H -0.00 0.16 0.12 -0.55 8.46 8.20 2k7yA8 SER 38 HA 0.00 0.16 0.42 -0.75 4.49 4.32 2k7yA8 SER 38 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2k7yA8 SER 38 HB3 0.00 0.04 -0.05 -0.04 3.93 3.88 2k7yA8 ILE 39 H 0.00 0.11 -0.05 -0.55 8.25 7.76 2k7yA8 ILE 39 HA 0.00 0.10 0.42 -0.75 4.18 3.95 2k7yA8 ILE 39 HB 0.00 0.03 0.02 -0.04 1.89 1.90 2k7yA8 ILE 39 HG12 0.00 0.05 0.01 -0.04 1.49 1.51 2k7yA8 ILE 39 HG13 0.00 -0.11 0.04 -0.04 1.21 1.10 2k7yA8 ILE 39 HG23 0.00 0.01 0.02 -0.04 0.93 0.92 2k7yA8 ILE 39 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 2k7yA8 ASP 40 H 0.00 0.06 -0.64 -0.55 8.40 7.27 2k7yA8 ASP 40 HA 0.00 0.06 0.42 -0.75 4.63 4.36 2k7yA8 ASP 40 HB2 -0.00 0.23 0.10 -0.04 2.71 3.00 2k7yA8 ASP 40 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.65 2k7yA8 ARG 41 H 0.00 0.51 -0.15 -0.55 8.46 8.27 2k7yA8 ARG 41 HA 0.01 0.09 0.68 -0.75 4.34 4.36 2k7yA8 ARG 41 HB2 0.01 -0.09 0.16 -0.04 1.90 1.94 2k7yA8 ARG 41 HB3 0.00 0.09 0.05 -0.04 1.80 1.91 2k7yA8 ARG 41 HG2 0.00 0.16 0.07 -0.04 1.67 1.86 2k7yA8 ARG 41 HG3 0.01 0.16 -0.14 -0.04 1.67 1.66 2k7yA8 ARG 41 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2k7yA8 ARG 41 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2k7yA8 LEU 42 H 0.01 0.24 -0.93 -0.55 8.37 7.14 2k7yA8 LEU 42 HA 0.01 0.12 0.62 -0.75 4.35 4.34 2k7yA8 LEU 42 HB2 0.01 0.08 0.07 -0.04 1.64 1.75 2k7yA8 LEU 42 HB3 0.01 0.29 0.16 -0.04 1.64 2.05 2k7yA8 LEU 42 HG 0.01 -0.02 -0.26 -0.04 1.64 1.32 2k7yA8 LEU 42 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2k7yA8 LEU 42 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 2k7yA8 ILE 43 H 0.01 0.34 -0.09 -0.55 8.25 7.96 2k7yA8 ILE 43 HA 0.01 0.08 0.30 -0.75 4.18 3.82 2k7yA8 ILE 43 HB 0.02 0.05 -0.02 -0.04 1.89 1.89 2k7yA8 ILE 43 HG12 0.01 0.00 0.04 -0.04 1.49 1.50 2k7yA8 ILE 43 HG13 0.01 -0.02 0.08 -0.04 1.21 1.24 2k7yA8 ILE 43 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 2k7yA8 ILE 43 HD13 0.01 0.05 0.11 -0.04 0.88 1.01 2k7yA8 ASP 44 H 0.02 0.20 -1.05 -0.55 8.40 7.02 2k7yA8 ASP 44 HA 0.03 -0.02 0.28 -0.75 4.63 4.17 2k7yA8 ASP 44 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 2k7yA8 ASP 44 HB3 0.02 0.41 0.08 -0.04 2.70 3.17 2k7yA8 ARG 45 H 0.02 0.51 -0.06 -0.55 8.46 8.37 2k7yA8 ARG 45 HA 0.02 0.06 0.54 -0.75 4.34 4.20 2k7yA8 ARG 45 HB2 0.01 0.12 0.10 -0.04 1.90 2.09 2k7yA8 ARG 45 HB3 0.01 -0.01 0.16 -0.04 1.80 1.93 2k7yA8 ARG 45 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 2k7yA8 ARG 45 HG3 0.01 -0.03 0.00 -0.04 1.67 1.61 2k7yA8 ARG 45 HD2 0.01 -0.01 0.06 -0.04 3.22 3.24 2k7yA8 ARG 45 HD3 0.01 0.11 0.17 -0.04 3.22 3.47 2k7yA8 ILE 46 H 0.02 0.25 -0.94 -0.55 8.25 7.03 2k7yA8 ILE 46 HA 0.01 0.20 0.90 -0.75 4.18 4.55 2k7yA8 ILE 46 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 2k7yA8 ILE 46 HG12 0.01 0.16 -0.26 -0.04 1.49 1.36 2k7yA8 ILE 46 HG13 0.01 -0.06 -0.21 -0.04 1.21 0.91 2k7yA8 ILE 46 HG23 0.01 -0.01 0.05 -0.04 0.93 0.94 2k7yA8 ILE 46 HD13 0.01 0.03 -0.13 -0.04 0.88 0.75 2k7yA8 THR 47 H 0.02 0.38 0.13 -0.55 8.28 8.26 2k7yA8 THR 47 HA 0.02 0.20 0.93 -0.75 4.39 4.79 2k7yA8 THR 47 HB 0.03 0.06 -0.04 -0.04 4.32 4.33 2k7yA8 THR 47 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.08 2k7yA8 GLU 48 H 0.03 0.35 0.07 -0.55 8.60 8.50 2k7yA8 GLU 48 HA 0.04 -0.02 0.40 -0.75 4.29 3.96 2k7yA8 GLU 48 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 2k7yA8 GLU 48 HB3 0.02 0.22 0.22 -0.04 1.99 2.41 2k7yA8 GLU 48 HG2 0.02 0.01 -0.14 -0.04 2.34 2.19 2k7yA8 GLU 48 HG3 0.02 0.00 -0.32 -0.04 2.34 2.00 2k7yA8 ARG 49 H 0.02 0.16 -0.65 -0.55 8.46 7.44 2k7yA8 ARG 49 HA 0.02 0.07 0.21 -0.75 4.34 3.88 2k7yA8 ARG 49 HB2 0.01 0.03 -0.02 -0.04 1.90 1.89 2k7yA8 ARG 49 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 2k7yA8 ARG 49 HG2 0.02 0.12 -0.05 -0.04 1.67 1.71 2k7yA8 ARG 49 HG3 0.02 -0.01 -0.15 -0.04 1.67 1.49 2k7yA8 ARG 49 HD2 0.01 -0.06 -0.10 -0.04 3.22 3.03 2k7yA8 ARG 49 HD3 0.01 -0.01 -0.29 -0.04 3.22 2.89 2k7yA8 ALA 50 H 0.04 1.03 -0.44 -0.55 8.40 8.48 2k7yA8 ALA 50 HA 0.02 -0.02 0.44 -0.75 4.34 4.02 2k7yA8 ALA 50 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 2k7yA8 GLU 51 H 0.08 0.24 0.04 -0.55 8.60 8.42 2k7yA8 GLU 51 HA 0.16 -0.23 0.47 -0.75 4.29 3.94 2k7yA8 GLU 51 HB2 0.17 0.16 -0.23 -0.04 2.09 2.15 2k7yA8 GLU 51 HB3 0.19 -0.22 -0.26 -0.04 1.99 1.65 2k7yA8 GLU 51 HG2 0.07 -0.13 0.04 -0.04 2.34 2.28 2k7yA8 GLU 51 HG3 0.07 0.20 0.10 -0.04 2.34 2.66 2k7yA8 ASP 52 H 0.05 0.94 -0.11 -0.55 8.40 8.73 2k7yA8 ASP 52 HA 0.04 0.01 0.19 -0.75 4.63 4.12 2k7yA8 ASP 52 HB2 0.03 -0.08 -0.20 -0.04 2.71 2.41 2k7yA8 ASP 52 HB3 0.02 0.12 -0.06 -0.04 2.70 2.74 2k7yA8 SER 53 H 0.03 0.02 -1.02 -0.55 8.46 6.94 2k7yA8 SER 53 HA 0.01 0.19 0.86 -0.75 4.49 4.79 2k7yA8 SER 53 HB2 -0.01 0.00 -0.06 -0.04 3.95 3.85 2k7yA8 SER 53 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.82 2k7yA8 GLY 54 H -0.02 0.05 0.06 -0.55 8.43 7.98 2k7yA8 GLY 54 HA2 0.03 0.12 0.32 -0.51 4.01 3.97 2k7yA8 GLY 54 HA3 -0.10 0.11 0.50 -0.51 4.01 4.01 2k7yA8 ASN 55 H 0.01 0.37 0.15 -0.55 8.53 8.51 2k7yA8 ASN 55 HA 0.02 -0.09 0.19 -0.75 4.76 4.13 2k7yA8 ASN 55 HB2 -0.99 -0.06 -0.27 -0.04 2.88 1.51 2k7yA8 ASN 55 HB3 -0.86 0.22 0.42 -0.04 2.79 2.53 2k7yA8 ASN 55 HD21 0.23 -0.01 0.00 -0.04 7.03 7.21 2k7yA8 ASN 55 HD22 0.17 -0.07 0.02 -0.04 7.74 7.81 2k7yA8 GLU 56 H -0.29 0.73 -0.43 -0.55 8.60 8.06 2k7yA8 GLU 56 HA -0.13 0.01 0.43 -0.75 4.29 3.84 2k7yA8 GLU 56 HB2 -0.14 0.05 0.14 -0.04 2.09 2.09 2k7yA8 GLU 56 HB3 -0.11 0.02 0.12 -0.04 1.99 1.98 2k7yA8 GLU 56 HG2 -0.18 -0.02 0.05 -0.04 2.34 2.15 2k7yA8 GLU 56 HG3 -0.33 0.04 0.13 -0.04 2.34 2.13 2k7yA8 SER 57 H -0.06 0.28 0.41 -0.55 8.46 8.55 2k7yA8 SER 57 HA -0.03 0.16 0.57 -0.75 4.49 4.44 2k7yA8 SER 57 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2k7yA8 SER 57 HB3 -0.03 -0.10 -0.40 -0.04 3.93 3.36 2k7yA8 GLU 58 H -0.01 0.23 0.28 -0.55 8.60 8.55 2k7yA8 GLU 58 HA -0.00 0.27 0.78 -0.75 4.29 4.58 2k7yA8 GLU 58 HB2 0.01 0.14 -0.21 -0.04 2.09 1.98 2k7yA8 GLU 58 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 2k7yA8 GLU 58 HG2 0.02 -0.02 0.15 -0.04 2.34 2.44 2k7yA8 GLU 58 HG3 0.01 -0.16 0.29 -0.04 2.34 2.44 2k7yA8 GLY 59 H -0.02 0.16 0.18 -0.55 8.43 8.20 2k7yA8 GLY 59 HA2 0.04 -0.05 0.43 -0.51 4.01 3.92 2k7yA8 GLY 59 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 2k7yA8 ASP 60 H 0.02 0.59 0.25 -0.55 8.40 8.72 2k7yA8 ASP 60 HA 0.01 0.25 0.87 -0.75 4.63 5.00 2k7yA8 ASP 60 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.63 2k7yA8 ASP 60 HB3 0.01 0.04 -0.07 -0.04 2.70 2.64 2k7yA8 GLN 61 H 0.02 0.18 0.26 -0.55 8.47 8.39 2k7yA8 GLN 61 HA 0.02 0.15 0.52 -0.75 4.36 4.29 2k7yA8 GLN 61 HB2 0.02 0.05 0.17 -0.04 2.15 2.34 2k7yA8 GLN 61 HB3 0.02 -0.05 0.21 -0.04 2.02 2.16 2k7yA8 GLN 61 HG2 0.02 -0.04 -0.06 -0.04 2.40 2.28 2k7yA8 GLN 61 HG3 0.02 -0.00 -0.02 -0.04 2.39 2.35 2k7yA8 GLN 61 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 2k7yA8 GLN 61 HE22 0.01 0.02 0.02 -0.04 7.69 7.71 2k7yA8 GLU 62 H 0.04 0.04 -0.03 -0.55 8.60 8.10 2k7yA8 GLU 62 HA 0.04 0.04 0.34 -0.75 4.29 3.95 2k7yA8 GLU 62 HB2 0.07 -0.10 0.15 -0.04 2.09 2.16 2k7yA8 GLU 62 HB3 0.07 0.08 0.09 -0.04 1.99 2.18 2k7yA8 GLU 62 HG2 0.06 0.05 -0.27 -0.04 2.34 2.14 2k7yA8 GLU 62 HG3 0.10 -0.01 -0.01 -0.04 2.34 2.38 2k7yA8 GLU 63 H 0.07 0.13 0.05 -0.55 8.60 8.31 2k7yA8 GLU 63 HA 0.06 0.07 0.37 -0.75 4.29 4.04 2k7yA8 GLU 63 HB2 0.05 -0.03 -0.33 -0.04 2.09 1.73 2k7yA8 GLU 63 HB3 0.03 0.24 0.17 -0.04 1.99 2.40 2k7yA8 GLU 63 HG2 0.03 0.03 -0.11 -0.04 2.34 2.25 2k7yA8 GLU 63 HG3 0.05 -0.03 0.02 -0.04 2.34 2.34 2k7yA8 LEU 64 H 0.03 1.07 0.11 -0.55 8.37 9.03 2k7yA8 LEU 64 HA 0.01 0.19 0.81 -0.75 4.35 4.60 2k7yA8 LEU 64 HB2 0.01 -0.01 0.14 -0.04 1.64 1.74 2k7yA8 LEU 64 HB3 0.01 0.01 0.06 -0.04 1.64 1.69 2k7yA8 LEU 64 HG 0.02 0.29 0.17 -0.04 1.64 2.08 2k7yA8 LEU 64 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 2k7yA8 LEU 64 HD23 0.01 -0.01 0.06 -0.04 0.89 0.91 2k7yA8 SER 65 H 0.02 -0.02 -0.33 -0.55 8.46 7.59 2k7yA8 SER 65 HA 0.01 0.29 0.93 -0.75 4.49 4.97 2k7yA8 SER 65 HB2 0.02 0.19 0.05 -0.04 3.95 4.17 2k7yA8 SER 65 HB3 0.02 -0.05 -0.06 -0.04 3.93 3.80 2k7yA8 ALA 66 H 0.03 -0.03 -0.28 -0.55 8.40 7.57 2k7yA8 ALA 66 HA 0.02 0.13 0.54 -0.75 4.34 4.27 2k7yA8 ALA 66 HB3 0.05 -0.05 0.03 -0.04 1.41 1.40 2k7yA8 LEU 67 H 0.01 0.00 -0.67 -0.55 8.37 7.16 2k7yA8 LEU 67 HA -0.02 0.17 0.38 -0.75 4.35 4.12 2k7yA8 LEU 67 HB2 0.01 0.10 -0.01 -0.04 1.64 1.69 2k7yA8 LEU 67 HB3 -0.00 0.06 -0.09 -0.04 1.64 1.56 2k7yA8 LEU 67 HG -0.00 0.00 -0.02 -0.04 1.64 1.58 2k7yA8 LEU 67 HD13 -0.02 0.02 0.00 -0.04 0.93 0.89 2k7yA8 LEU 67 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 2k7yA8 VAL 68 H -0.00 0.01 -0.29 -0.55 8.24 7.41 2k7yA8 VAL 68 HA -0.01 0.10 0.37 -0.75 4.13 3.83 2k7yA8 VAL 68 HB -0.00 0.02 0.10 -0.04 2.12 2.19 2k7yA8 VAL 68 HG13 0.00 -0.03 0.03 -0.04 0.97 0.93 2k7yA8 VAL 68 HG23 -0.01 0.00 0.00 -0.04 0.95 0.91 2k7yA8 GLU 69 H -0.01 0.05 -0.43 -0.55 8.60 7.66 2k7yA8 GLU 69 HA -0.02 0.16 0.67 -0.75 4.29 4.34 2k7yA8 GLU 69 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2k7yA8 GLU 69 HB3 -0.00 -0.14 0.17 -0.04 1.99 1.98 2k7yA8 GLU 69 HG2 -0.01 0.00 -0.38 -0.04 2.34 1.90 2k7yA8 GLU 69 HG3 -0.00 0.05 -0.39 -0.04 2.34 1.95 2k7yA8 ARG 70 H -0.02 -0.12 -0.06 -0.55 8.46 7.70 2k7yA8 ARG 70 HA -0.16 0.15 0.58 -0.75 4.34 4.15 2k7yA8 ARG 70 HB2 -0.03 0.08 0.21 -0.04 1.90 2.13 2k7yA8 ARG 70 HB3 -0.19 -0.22 0.21 -0.04 1.80 1.56 2k7yA8 ARG 70 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 2k7yA8 ARG 70 HG3 0.07 -0.10 0.03 -0.04 1.67 1.64 2k7yA8 ARG 70 HD2 0.12 -0.00 -0.01 -0.04 3.22 3.29 2k7yA8 ARG 70 HD3 0.01 0.09 -0.15 -0.04 3.22 3.13 2k7yA8 GLY 71 H -0.33 -0.29 0.21 -0.55 8.43 7.47 2k7yA8 GLY 71 HA2 -0.07 0.13 0.44 -0.51 4.01 3.99 2k7yA8 GLY 71 HA3 -0.14 0.16 0.34 -0.51 4.01 3.86 2k7yA8 HIS 72 H -0.66 0.08 0.18 -0.55 8.41 7.47 2k7yA8 HIS 72 HA -0.06 0.20 0.46 -0.75 4.63 4.48 2k7yA8 HIS 72 HB2 -0.11 -0.04 0.07 -0.04 3.26 3.14 2k7yA8 HIS 72 HB3 -0.07 0.20 0.16 -0.04 3.20 3.46 2k7yA8 HIS 72 HD2 -0.09 -0.28 -0.03 -0.04 6.97 6.52 2k7yA8 HIS 72 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.70 2k7yA8 LEU 73 H 0.10 -0.10 -0.39 -0.55 8.37 7.43 2k7yA8 LEU 73 HA 0.05 -0.09 0.23 -0.75 4.35 3.78 2k7yA8 LEU 73 HB2 0.01 0.16 0.04 -0.04 1.64 1.82 2k7yA8 LEU 73 HB3 0.07 -0.08 0.11 -0.04 1.64 1.70 2k7yA8 LEU 73 HG 0.01 0.01 -0.43 -0.04 1.64 1.20 2k7yA8 LEU 73 HD13 0.02 0.04 -0.07 -0.04 0.93 0.89 2k7yA8 LEU 73 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.74 2k7yA8 ALA 74 H -0.05 0.01 -0.45 -0.55 8.40 7.37 2k7yA8 ALA 74 HA -1.12 0.21 0.86 -0.75 4.34 3.54 2k7yA8 ALA 74 HB3 -0.45 0.02 0.03 -0.04 1.41 0.96 2k7yA8 PRO 75 HA -0.09 0.19 0.48 -0.51 4.44 4.51 2k7yA8 PRO 75 HB2 0.13 0.04 -0.05 -0.04 2.28 2.36 2k7yA8 PRO 75 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 2k7yA8 PRO 75 HG2 0.41 0.04 -0.02 -0.04 2.03 2.42 2k7yA8 PRO 75 HG3 0.15 -0.00 -0.03 -0.04 2.03 2.11 2k7yA8 PRO 75 HD2 -0.53 0.18 -0.02 -0.04 3.68 3.26 2k7yA8 PRO 75 HD3 -0.14 0.01 -0.50 -0.04 3.65 2.98 2k7yA8 TRP 76 H -0.18 0.04 -0.14 -0.55 7.97 7.14 2k7yA8 TRP 76 HA -0.01 0.25 0.60 -0.75 4.62 4.71 2k7yA8 TRP 76 HB2 -0.01 0.16 -0.04 -0.04 3.23 3.29 2k7yA8 TRP 76 HB3 -0.01 -0.15 -0.10 -0.04 3.23 2.93 2k7yA8 TRP 76 HD1 -0.01 0.09 -0.23 -0.04 7.22 7.03 2k7yA8 TRP 76 HE1 -0.01 0.04 -0.01 -0.04 10.20 10.19 2k7yA8 TRP 76 HE3 0.00 -0.13 -0.03 -0.04 7.59 7.40 2k7yA8 TRP 76 HZ2 0.00 0.04 0.05 -0.04 7.44 7.49 2k7yA8 TRP 76 HZ3 0.01 -0.07 0.00 -0.04 7.13 7.04 2k7yA8 TRP 76 HH2 0.01 0.05 0.07 -0.04 7.19 7.28 2k7yA8 ASP 77 H -1.32 -0.13 -0.15 -0.55 8.40 6.26 2k7yA8 ASP 77 HA -0.13 0.19 0.40 -0.75 4.63 4.33 2k7yA8 ASP 77 HB2 -0.98 -0.02 0.12 -0.04 2.71 1.78 2k7yA8 ASP 77 HB3 -0.45 -0.15 0.01 -0.04 2.70 2.07 2k7yA8 VAL 78 H -0.43 0.29 -0.21 -0.55 8.24 7.33 2k7yA8 VAL 78 HA -0.36 0.02 0.22 -0.75 4.13 3.26 2k7yA8 VAL 78 HB -0.12 -0.03 0.11 -0.04 2.12 2.04 2k7yA8 VAL 78 HG13 -0.14 -0.03 -0.04 -0.04 0.97 0.71 2k7yA8 VAL 78 HG23 -0.08 0.03 -0.67 -0.04 0.95 0.19 2k7yA8 ASP 79 H -0.25 -0.13 -0.40 -0.55 8.40 7.08 2k7yA8 ASP 79 HA -0.10 0.29 0.88 -0.75 4.63 4.96 2k7yA8 ASP 79 HB2 -0.08 0.12 -0.02 -0.04 2.71 2.69 2k7yA8 ASP 79 HB3 -0.13 -0.13 0.01 -0.04 2.70 2.40 2k7yA8 ASP 80 H -0.15 0.02 0.01 -0.55 8.40 7.73 2k7yA8 ASP 80 HA -0.05 0.16 0.41 -0.75 4.63 4.39 2k7yA8 ASP 80 HB2 -0.07 -0.02 0.14 -0.04 2.71 2.72 2k7yA8 ASP 80 HB3 -0.05 -0.05 0.23 -0.04 2.70 2.79 2k7yA8 LEU 81 H -0.06 0.79 0.07 -0.55 8.37 8.63 2k7yA8 LEU 81 HA 0.09 0.18 0.68 -0.75 4.35 4.55 2k7yA8 LEU 81 HB2 -0.12 0.08 -0.37 -0.04 1.64 1.19 2k7yA8 LEU 81 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.57 2k7yA8 LEU 81 HG -0.09 -0.02 -0.10 -0.04 1.64 1.39 2k7yA8 LEU 81 HD13 -0.26 -0.02 -0.15 -0.04 0.93 0.45 2k7yA8 LEU 81 HD23 0.09 0.00 -0.02 -0.04 0.89 0.92