============================================================================= 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 -7.784 4.444 -0.165 -99.200 -91.000 TRP 40 1.040 0.931 10.684 -0.428 -99.200 -91.000 TRP6 40 1.020 0.950 9.059 -2.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7yA18 GLY 37 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 2k7yA18 GLY 37 HA3 -0.00 0.06 0.22 -0.51 4.01 3.77 2k7yA18 SER 38 H 0.00 0.18 0.13 -0.55 8.46 8.22 2k7yA18 SER 38 HA 0.00 0.16 0.55 -0.75 4.49 4.45 2k7yA18 SER 38 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2k7yA18 SER 38 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 2k7yA18 ILE 39 H 0.00 0.15 -0.01 -0.55 8.25 7.84 2k7yA18 ILE 39 HA 0.00 0.05 0.31 -0.75 4.18 3.79 2k7yA18 ILE 39 HB 0.00 0.04 0.01 -0.04 1.89 1.89 2k7yA18 ILE 39 HG12 0.00 0.04 0.04 -0.04 1.49 1.53 2k7yA18 ILE 39 HG13 0.00 -0.09 0.09 -0.04 1.21 1.17 2k7yA18 ILE 39 HG23 0.00 0.01 -0.00 -0.04 0.93 0.90 2k7yA18 ILE 39 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 2k7yA18 ASP 40 H 0.00 0.15 -1.02 -0.55 8.40 6.98 2k7yA18 ASP 40 HA -0.00 0.08 0.33 -0.75 4.63 4.28 2k7yA18 ASP 40 HB2 -0.00 0.17 0.17 -0.04 2.71 3.01 2k7yA18 ASP 40 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 2k7yA18 ARG 41 H 0.00 0.31 0.08 -0.55 8.46 8.30 2k7yA18 ARG 41 HA 0.01 0.03 0.52 -0.75 4.34 4.15 2k7yA18 ARG 41 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 2k7yA18 ARG 41 HB3 0.01 0.04 0.11 -0.04 1.80 1.92 2k7yA18 ARG 41 HG2 0.00 0.04 0.12 -0.04 1.67 1.80 2k7yA18 ARG 41 HG3 0.01 0.13 -0.18 -0.04 1.67 1.59 2k7yA18 ARG 41 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2k7yA18 ARG 41 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2k7yA18 LEU 42 H 0.01 0.27 -0.86 -0.55 8.37 7.24 2k7yA18 LEU 42 HA 0.01 0.07 0.43 -0.75 4.35 4.10 2k7yA18 LEU 42 HB2 0.00 0.04 -0.27 -0.04 1.64 1.37 2k7yA18 LEU 42 HB3 0.01 0.16 0.08 -0.04 1.64 1.85 2k7yA18 LEU 42 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 2k7yA18 LEU 42 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 2k7yA18 LEU 42 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2k7yA18 ILE 43 H 0.01 0.51 -0.11 -0.55 8.25 8.11 2k7yA18 ILE 43 HA 0.01 0.07 0.48 -0.75 4.18 3.99 2k7yA18 ILE 43 HB 0.01 0.11 0.08 -0.04 1.89 2.05 2k7yA18 ILE 43 HG12 0.01 -0.04 0.05 -0.04 1.49 1.46 2k7yA18 ILE 43 HG13 0.01 0.04 0.13 -0.04 1.21 1.34 2k7yA18 ILE 43 HG23 0.01 -0.04 -0.02 -0.04 0.93 0.85 2k7yA18 ILE 43 HD13 0.00 0.05 0.10 -0.04 0.88 1.00 2k7yA18 ASP 44 H 0.01 0.25 -0.45 -0.55 8.40 7.66 2k7yA18 ASP 44 HA 0.03 -0.03 0.26 -0.75 4.63 4.14 2k7yA18 ASP 44 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 2k7yA18 ASP 44 HB3 0.02 0.12 -0.04 -0.04 2.70 2.76 2k7yA18 ARG 45 H 0.01 0.39 -0.54 -0.55 8.46 7.77 2k7yA18 ARG 45 HA 0.02 0.08 0.56 -0.75 4.34 4.24 2k7yA18 ARG 45 HB2 0.01 0.23 0.13 -0.04 1.90 2.22 2k7yA18 ARG 45 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 2k7yA18 ARG 45 HG2 0.01 -0.00 0.03 -0.04 1.67 1.66 2k7yA18 ARG 45 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 2k7yA18 ARG 45 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 2k7yA18 ARG 45 HD3 0.01 0.04 0.07 -0.04 3.22 3.31 2k7yA18 ILE 46 H 0.01 0.25 -0.21 -0.55 8.25 7.75 2k7yA18 ILE 46 HA 0.01 0.14 0.68 -0.75 4.18 4.26 2k7yA18 ILE 46 HB 0.01 -0.01 0.14 -0.04 1.89 2.00 2k7yA18 ILE 46 HG12 0.01 0.21 0.15 -0.04 1.49 1.82 2k7yA18 ILE 46 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 2k7yA18 ILE 46 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 2k7yA18 ILE 46 HD13 0.01 0.00 -0.06 -0.04 0.88 0.80 2k7yA18 THR 47 H 0.02 0.63 -0.04 -0.55 8.28 8.34 2k7yA18 THR 47 HA 0.02 0.19 0.88 -0.75 4.39 4.72 2k7yA18 THR 47 HB 0.02 0.04 -0.07 -0.04 4.32 4.28 2k7yA18 THR 47 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 2k7yA18 GLU 48 H 0.02 0.21 -0.35 -0.55 8.60 7.93 2k7yA18 GLU 48 HA 0.04 -0.03 0.41 -0.75 4.29 3.95 2k7yA18 GLU 48 HB2 0.02 -0.05 0.10 -0.04 2.09 2.12 2k7yA18 GLU 48 HB3 0.02 0.13 0.33 -0.04 1.99 2.43 2k7yA18 GLU 48 HG2 0.01 0.12 0.03 -0.04 2.34 2.47 2k7yA18 GLU 48 HG3 0.02 -0.15 -0.14 -0.04 2.34 2.02 2k7yA18 ARG 49 H 0.02 0.17 -0.76 -0.55 8.46 7.33 2k7yA18 ARG 49 HA 0.01 0.08 0.23 -0.75 4.34 3.91 2k7yA18 ARG 49 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 2k7yA18 ARG 49 HB3 0.01 0.06 0.01 -0.04 1.80 1.84 2k7yA18 ARG 49 HG2 0.01 0.12 0.00 -0.04 1.67 1.76 2k7yA18 ARG 49 HG3 0.02 0.01 -0.12 -0.04 1.67 1.54 2k7yA18 ARG 49 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 2k7yA18 ARG 49 HD3 0.00 -0.01 -0.20 -0.04 3.22 2.98 2k7yA18 ALA 50 H 0.03 1.03 -0.38 -0.55 8.40 8.54 2k7yA18 ALA 50 HA 0.02 0.02 0.52 -0.75 4.34 4.14 2k7yA18 ALA 50 HB3 0.06 -0.00 0.09 -0.04 1.41 1.51 2k7yA18 GLU 51 H 0.07 0.22 0.05 -0.55 8.60 8.40 2k7yA18 GLU 51 HA 0.13 -0.09 0.40 -0.75 4.29 3.97 2k7yA18 GLU 51 HB2 0.11 0.09 -0.07 -0.04 2.09 2.18 2k7yA18 GLU 51 HB3 0.12 -0.09 0.02 -0.04 1.99 2.00 2k7yA18 GLU 51 HG2 0.06 -0.06 0.06 -0.04 2.34 2.36 2k7yA18 GLU 51 HG3 0.05 0.24 0.12 -0.04 2.34 2.71 2k7yA18 ASP 52 H 0.03 0.86 -0.17 -0.55 8.40 8.58 2k7yA18 ASP 52 HA 0.03 0.00 0.21 -0.75 4.63 4.11 2k7yA18 ASP 52 HB2 0.02 0.04 -0.12 -0.04 2.71 2.60 2k7yA18 ASP 52 HB3 0.01 0.08 -0.13 -0.04 2.70 2.62 2k7yA18 SER 53 H 0.01 0.05 -0.94 -0.55 8.46 7.03 2k7yA18 SER 53 HA -0.01 0.22 0.95 -0.75 4.49 4.90 2k7yA18 SER 53 HB2 -0.02 0.01 -0.08 -0.04 3.95 3.81 2k7yA18 SER 53 HB3 -0.04 -0.05 0.01 -0.04 3.93 3.81 2k7yA18 GLY 54 H -0.06 0.16 0.09 -0.55 8.43 8.08 2k7yA18 GLY 54 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 2k7yA18 GLY 54 HA3 -0.23 0.11 0.46 -0.51 4.01 3.84 2k7yA18 ASN 55 H -0.01 0.73 0.08 -0.55 8.53 8.79 2k7yA18 ASN 55 HA 0.05 -0.11 0.23 -0.75 4.76 4.17 2k7yA18 ASN 55 HB2 0.52 -0.07 -0.09 -0.04 2.88 3.20 2k7yA18 ASN 55 HB3 -0.95 0.31 -0.07 -0.04 2.79 2.04 2k7yA18 ASN 55 HD21 0.37 -0.07 -0.03 -0.04 7.03 7.26 2k7yA18 ASN 55 HD22 0.23 0.05 -0.03 -0.04 7.74 7.95 2k7yA18 GLU 56 H -0.51 1.08 0.09 -0.55 8.60 8.71 2k7yA18 GLU 56 HA -0.15 -0.02 0.43 -0.75 4.29 3.79 2k7yA18 GLU 56 HB2 -0.28 0.05 0.18 -0.04 2.09 2.00 2k7yA18 GLU 56 HB3 -0.17 0.01 0.12 -0.04 1.99 1.91 2k7yA18 GLU 56 HG2 -0.22 -0.02 0.07 -0.04 2.34 2.13 2k7yA18 GLU 56 HG3 -0.61 0.01 0.18 -0.04 2.34 1.87 2k7yA18 SER 57 H -0.06 0.20 0.50 -0.55 8.46 8.55 2k7yA18 SER 57 HA -0.05 0.15 0.53 -0.75 4.49 4.36 2k7yA18 SER 57 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 2k7yA18 SER 57 HB3 -0.07 -0.09 -0.50 -0.04 3.93 3.23 2k7yA18 GLU 58 H -0.02 0.26 0.28 -0.55 8.60 8.57 2k7yA18 GLU 58 HA -0.01 0.24 0.69 -0.75 4.29 4.46 2k7yA18 GLU 58 HB2 -0.00 0.04 -0.11 -0.04 2.09 1.98 2k7yA18 GLU 58 HB3 0.01 -0.11 0.22 -0.04 1.99 2.06 2k7yA18 GLU 58 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 2k7yA18 GLU 58 HG3 -0.01 0.09 0.19 -0.04 2.34 2.57 2k7yA18 GLY 59 H -0.01 0.17 0.19 -0.55 8.43 8.23 2k7yA18 GLY 59 HA2 0.04 -0.06 0.47 -0.51 4.01 3.95 2k7yA18 GLY 59 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 2k7yA18 ASP 60 H 0.02 0.71 0.29 -0.55 8.40 8.87 2k7yA18 ASP 60 HA 0.02 0.28 0.95 -0.75 4.63 5.12 2k7yA18 ASP 60 HB2 0.01 0.03 0.00 -0.04 2.71 2.71 2k7yA18 ASP 60 HB3 0.01 0.03 -0.07 -0.04 2.70 2.62 2k7yA18 GLN 61 H 0.02 0.15 0.29 -0.55 8.47 8.39 2k7yA18 GLN 61 HA 0.01 0.25 0.70 -0.75 4.36 4.57 2k7yA18 GLN 61 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 2k7yA18 GLN 61 HB3 0.02 -0.05 0.18 -0.04 2.02 2.13 2k7yA18 GLN 61 HG2 0.01 0.02 -0.04 -0.04 2.40 2.35 2k7yA18 GLN 61 HG3 0.01 -0.06 -0.02 -0.04 2.39 2.28 2k7yA18 GLN 61 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 2k7yA18 GLN 61 HE22 0.01 0.04 0.00 -0.04 7.69 7.71 2k7yA18 GLU 62 H 0.03 0.17 0.11 -0.55 8.60 8.36 2k7yA18 GLU 62 HA 0.03 -0.00 0.34 -0.75 4.29 3.90 2k7yA18 GLU 62 HB2 0.06 0.05 0.00 -0.04 2.09 2.16 2k7yA18 GLU 62 HB3 0.05 0.06 0.08 -0.04 1.99 2.14 2k7yA18 GLU 62 HG2 0.05 0.01 0.09 -0.04 2.34 2.44 2k7yA18 GLU 62 HG3 0.05 0.00 -0.18 -0.04 2.34 2.18 2k7yA18 GLU 63 H 0.03 0.04 -1.17 -0.55 8.60 6.95 2k7yA18 GLU 63 HA 0.04 0.06 0.19 -0.75 4.29 3.83 2k7yA18 GLU 63 HB2 0.03 0.05 -0.08 -0.04 2.09 2.04 2k7yA18 GLU 63 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2k7yA18 GLU 63 HG2 0.02 0.00 -0.10 -0.04 2.34 2.21 2k7yA18 GLU 63 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2k7yA18 LEU 64 H 0.02 0.40 -0.20 -0.55 8.37 8.04 2k7yA18 LEU 64 HA 0.01 0.24 0.89 -0.75 4.35 4.73 2k7yA18 LEU 64 HB2 0.01 0.02 0.12 -0.04 1.64 1.74 2k7yA18 LEU 64 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 2k7yA18 LEU 64 HG 0.01 0.00 -0.23 -0.04 1.64 1.38 2k7yA18 LEU 64 HD13 0.00 0.00 -0.02 -0.04 0.93 0.88 2k7yA18 LEU 64 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2k7yA18 SER 65 H 0.02 0.11 -0.11 -0.55 8.46 7.94 2k7yA18 SER 65 HA 0.01 0.24 0.79 -0.75 4.49 4.77 2k7yA18 SER 65 HB2 0.02 0.08 -0.39 -0.04 3.95 3.62 2k7yA18 SER 65 HB3 0.02 -0.05 -0.15 -0.04 3.93 3.71 2k7yA18 ALA 66 H 0.02 0.82 0.21 -0.55 8.40 8.91 2k7yA18 ALA 66 HA 0.02 0.04 0.55 -0.75 4.34 4.18 2k7yA18 ALA 66 HB3 0.04 0.05 0.04 -0.04 1.41 1.49 2k7yA18 LEU 67 H 0.00 0.04 -0.85 -0.55 8.37 7.02 2k7yA18 LEU 67 HA -0.03 0.23 0.49 -0.75 4.35 4.29 2k7yA18 LEU 67 HB2 0.00 0.00 -0.07 -0.04 1.64 1.53 2k7yA18 LEU 67 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.55 2k7yA18 LEU 67 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2k7yA18 LEU 67 HD13 -0.03 0.02 0.09 -0.04 0.93 0.97 2k7yA18 LEU 67 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2k7yA18 VAL 68 H -0.01 0.05 -0.39 -0.55 8.24 7.34 2k7yA18 VAL 68 HA -0.01 0.12 0.49 -0.75 4.13 3.97 2k7yA18 VAL 68 HB -0.00 0.05 0.14 -0.04 2.12 2.27 2k7yA18 VAL 68 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 2k7yA18 VAL 68 HG23 -0.00 0.03 0.11 -0.04 0.95 1.05 2k7yA18 GLU 69 H -0.01 -0.01 -0.23 -0.55 8.60 7.80 2k7yA18 GLU 69 HA -0.02 0.20 0.86 -0.75 4.29 4.58 2k7yA18 GLU 69 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.01 2k7yA18 GLU 69 HB3 -0.00 -0.07 0.11 -0.04 1.99 1.99 2k7yA18 GLU 69 HG2 -0.01 0.02 -0.38 -0.04 2.34 1.92 2k7yA18 GLU 69 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.15 2k7yA18 ARG 70 H -0.03 -0.06 -0.03 -0.55 8.46 7.79 2k7yA18 ARG 70 HA -0.17 0.13 0.56 -0.75 4.34 4.11 2k7yA18 ARG 70 HB2 -0.03 0.20 0.17 -0.04 1.90 2.20 2k7yA18 ARG 70 HB3 -0.12 -0.24 0.19 -0.04 1.80 1.59 2k7yA18 ARG 70 HG2 0.00 -0.07 0.05 -0.04 1.67 1.61 2k7yA18 ARG 70 HG3 0.05 -0.05 0.03 -0.04 1.67 1.66 2k7yA18 ARG 70 HD2 0.20 -0.02 -0.02 -0.04 3.22 3.34 2k7yA18 ARG 70 HD3 0.01 0.09 -0.11 -0.04 3.22 3.17 2k7yA18 GLY 71 H -0.34 -0.24 0.19 -0.55 8.43 7.50 2k7yA18 GLY 71 HA2 -0.08 0.14 0.43 -0.51 4.01 4.00 2k7yA18 GLY 71 HA3 -0.15 0.14 0.32 -0.51 4.01 3.82 2k7yA18 HIS 72 H -0.68 0.07 0.17 -0.55 8.41 7.42 2k7yA18 HIS 72 HA -0.06 0.21 0.45 -0.75 4.63 4.48 2k7yA18 HIS 72 HB2 -0.11 0.15 0.08 -0.04 3.26 3.35 2k7yA18 HIS 72 HB3 -0.07 0.08 0.11 -0.04 3.20 3.28 2k7yA18 HIS 72 HD2 -0.09 -0.25 -0.10 -0.04 6.97 6.49 2k7yA18 HIS 72 HE1 -0.04 0.05 -0.01 -0.04 7.75 7.71 2k7yA18 LEU 73 H 0.07 -0.13 -0.48 -0.55 8.37 7.28 2k7yA18 LEU 73 HA 0.05 -0.08 0.18 -0.75 4.35 3.74 2k7yA18 LEU 73 HB2 0.02 0.14 -0.01 -0.04 1.64 1.74 2k7yA18 LEU 73 HB3 0.07 -0.08 0.04 -0.04 1.64 1.63 2k7yA18 LEU 73 HG 0.01 -0.01 -0.42 -0.04 1.64 1.18 2k7yA18 LEU 73 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 2k7yA18 LEU 73 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 2k7yA18 ALA 74 H -0.02 -0.05 -0.63 -0.55 8.40 7.16 2k7yA18 ALA 74 HA -1.09 0.13 0.77 -0.75 4.34 3.40 2k7yA18 ALA 74 HB3 -0.44 0.10 -0.08 -0.04 1.41 0.95 2k7yA18 PRO 75 HA -0.10 0.16 0.45 -0.51 4.44 4.44 2k7yA18 PRO 75 HB2 0.13 0.06 -0.08 -0.04 2.28 2.35 2k7yA18 PRO 75 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 2k7yA18 PRO 75 HG2 0.42 0.02 -0.08 -0.04 2.03 2.35 2k7yA18 PRO 75 HG3 0.15 0.01 -0.07 -0.04 2.03 2.08 2k7yA18 PRO 75 HD2 -0.55 0.16 -0.09 -0.04 3.68 3.16 2k7yA18 PRO 75 HD3 -0.13 0.02 -0.60 -0.04 3.65 2.90 2k7yA18 TRP 76 H -0.06 0.11 -0.14 -0.55 7.97 7.33 2k7yA18 TRP 76 HA -0.01 0.21 0.57 -0.75 4.62 4.63 2k7yA18 TRP 76 HB2 -0.01 0.10 0.06 -0.04 3.23 3.34 2k7yA18 TRP 76 HB3 -0.00 -0.08 -0.01 -0.04 3.23 3.09 2k7yA18 TRP 76 HD1 -0.01 0.02 -0.19 -0.04 7.22 7.00 2k7yA18 TRP 76 HE1 -0.01 0.02 0.00 -0.04 10.20 10.18 2k7yA18 TRP 76 HE3 0.00 -0.14 -0.15 -0.04 7.59 7.27 2k7yA18 TRP 76 HZ2 0.00 0.02 0.05 -0.04 7.44 7.47 2k7yA18 TRP 76 HZ3 0.01 -0.09 -0.04 -0.04 7.13 6.97 2k7yA18 TRP 76 HH2 0.01 0.03 0.06 -0.04 7.19 7.25 2k7yA18 ASP 77 H -1.20 0.00 -0.34 -0.55 8.40 6.32 2k7yA18 ASP 77 HA -0.15 0.24 0.89 -0.75 4.63 4.86 2k7yA18 ASP 77 HB2 -0.62 0.01 0.03 -0.04 2.71 2.09 2k7yA18 ASP 77 HB3 -0.54 0.08 0.20 -0.04 2.70 2.40 2k7yA18 VAL 78 H -0.18 0.30 -0.54 -0.55 8.24 7.27 2k7yA18 VAL 78 HA -0.36 0.23 0.33 -0.75 4.13 3.57 2k7yA18 VAL 78 HB -0.18 -0.05 0.04 -0.04 2.12 1.88 2k7yA18 VAL 78 HG13 -0.18 -0.05 0.01 -0.04 0.97 0.70 2k7yA18 VAL 78 HG23 -0.08 -0.00 -0.09 -0.04 0.95 0.74 2k7yA18 ASP 79 H -0.13 -0.00 -0.62 -0.55 8.40 7.10 2k7yA18 ASP 79 HA -0.07 0.06 0.31 -0.75 4.63 4.18 2k7yA18 ASP 79 HB2 -0.06 -0.03 0.03 -0.04 2.71 2.61 2k7yA18 ASP 79 HB3 -0.05 0.04 -0.12 -0.04 2.70 2.53 2k7yA18 ASP 80 H -0.15 0.31 -0.33 -0.55 8.40 7.69 2k7yA18 ASP 80 HA -0.07 0.09 0.60 -0.75 4.63 4.50 2k7yA18 ASP 80 HB2 -0.09 -0.09 0.10 -0.04 2.71 2.59 2k7yA18 ASP 80 HB3 -0.14 0.07 0.24 -0.04 2.70 2.83 2k7yA18 LEU 81 H -0.08 0.37 -0.22 -0.55 8.37 7.89 2k7yA18 LEU 81 HA -0.07 0.19 0.72 -0.75 4.35 4.44 2k7yA18 LEU 81 HB2 -0.14 0.40 -0.07 -0.04 1.64 1.79 2k7yA18 LEU 81 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.57 2k7yA18 LEU 81 HG -0.14 -0.04 0.02 -0.04 1.64 1.44 2k7yA18 LEU 81 HD13 -0.22 -0.01 -0.00 -0.04 0.93 0.65 2k7yA18 LEU 81 HD23 0.13 -0.01 0.02 -0.04 0.89 0.98