============================================================================= 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 -6.860 3.400 0.410 -99.200 -91.000 TRP 40 1.040 1.250 9.681 -0.979 -99.200 -91.000 TRP6 40 1.020 0.826 8.456 -2.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7yA20 GLY 37 HA2 -0.01 -0.08 0.18 -0.51 4.01 3.59 2k7yA20 GLY 37 HA3 -0.01 0.06 0.22 -0.51 4.01 3.77 2k7yA20 SER 38 H -0.00 0.14 0.16 -0.55 8.46 8.21 2k7yA20 SER 38 HA 0.00 0.27 0.89 -0.75 4.49 4.90 2k7yA20 SER 38 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2k7yA20 SER 38 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 2k7yA20 ILE 39 H -0.00 0.13 0.10 -0.55 8.25 7.94 2k7yA20 ILE 39 HA 0.00 0.11 0.45 -0.75 4.18 3.98 2k7yA20 ILE 39 HB -0.00 0.01 0.13 -0.04 1.89 1.99 2k7yA20 ILE 39 HG12 0.00 0.06 0.07 -0.04 1.49 1.58 2k7yA20 ILE 39 HG13 -0.00 -0.10 0.14 -0.04 1.21 1.21 2k7yA20 ILE 39 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.87 2k7yA20 ILE 39 HD13 -0.00 0.03 0.06 -0.04 0.88 0.93 2k7yA20 ASP 40 H -0.00 0.18 -0.21 -0.55 8.40 7.83 2k7yA20 ASP 40 HA -0.00 0.04 0.30 -0.75 4.63 4.21 2k7yA20 ASP 40 HB2 -0.01 0.08 -0.08 -0.04 2.71 2.65 2k7yA20 ASP 40 HB3 -0.02 0.02 -0.06 -0.04 2.70 2.60 2k7yA20 ARG 41 H 0.01 0.17 -1.11 -0.55 8.46 6.97 2k7yA20 ARG 41 HA 0.02 0.10 0.79 -0.75 4.34 4.50 2k7yA20 ARG 41 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 2k7yA20 ARG 41 HB3 0.01 0.05 0.13 -0.04 1.80 1.95 2k7yA20 ARG 41 HG2 0.02 -0.09 0.09 -0.04 1.67 1.64 2k7yA20 ARG 41 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 2k7yA20 ARG 41 HD2 0.01 0.17 -0.23 -0.04 3.22 3.13 2k7yA20 ARG 41 HD3 0.01 -0.08 -0.40 -0.04 3.22 2.71 2k7yA20 LEU 42 H 0.01 0.36 0.09 -0.55 8.37 8.28 2k7yA20 LEU 42 HA 0.01 0.07 0.44 -0.75 4.35 4.11 2k7yA20 LEU 42 HB2 0.01 -0.02 0.09 -0.04 1.64 1.67 2k7yA20 LEU 42 HB3 0.01 0.16 0.32 -0.04 1.64 2.09 2k7yA20 LEU 42 HG 0.01 -0.00 0.01 -0.04 1.64 1.61 2k7yA20 LEU 42 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 2k7yA20 LEU 42 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2k7yA20 ILE 43 H 0.01 0.37 -0.05 -0.55 8.25 8.04 2k7yA20 ILE 43 HA 0.02 0.07 0.40 -0.75 4.18 3.91 2k7yA20 ILE 43 HB 0.02 0.06 0.02 -0.04 1.89 1.95 2k7yA20 ILE 43 HG12 0.01 0.02 0.02 -0.04 1.49 1.51 2k7yA20 ILE 43 HG13 0.01 0.02 0.08 -0.04 1.21 1.27 2k7yA20 ILE 43 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.79 2k7yA20 ILE 43 HD13 0.01 0.01 0.01 -0.04 0.88 0.86 2k7yA20 ASP 44 H 0.02 0.22 -0.47 -0.55 8.40 7.62 2k7yA20 ASP 44 HA 0.04 -0.06 0.24 -0.75 4.63 4.09 2k7yA20 ASP 44 HB2 0.03 0.01 0.15 -0.04 2.71 2.86 2k7yA20 ASP 44 HB3 0.02 0.18 -0.02 -0.04 2.70 2.84 2k7yA20 ARG 45 H 0.02 0.48 -0.64 -0.55 8.46 7.76 2k7yA20 ARG 45 HA 0.02 0.08 0.62 -0.75 4.34 4.30 2k7yA20 ARG 45 HB2 0.01 0.25 0.23 -0.04 1.90 2.35 2k7yA20 ARG 45 HB3 0.01 -0.04 -0.00 -0.04 1.80 1.72 2k7yA20 ARG 45 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2k7yA20 ARG 45 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2k7yA20 ARG 45 HD2 0.01 0.04 -0.02 -0.04 3.22 3.21 2k7yA20 ARG 45 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2k7yA20 ILE 46 H 0.02 0.30 0.09 -0.55 8.25 8.10 2k7yA20 ILE 46 HA 0.01 0.12 0.63 -0.75 4.18 4.18 2k7yA20 ILE 46 HB 0.02 -0.04 0.12 -0.04 1.89 1.94 2k7yA20 ILE 46 HG12 0.01 0.21 0.03 -0.04 1.49 1.71 2k7yA20 ILE 46 HG13 0.01 -0.05 -0.03 -0.04 1.21 1.10 2k7yA20 ILE 46 HG23 0.01 -0.01 0.06 -0.04 0.93 0.95 2k7yA20 ILE 46 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.73 2k7yA20 THR 47 H 0.03 0.87 -0.03 -0.55 8.28 8.60 2k7yA20 THR 47 HA 0.03 0.19 0.82 -0.75 4.39 4.68 2k7yA20 THR 47 HB 0.03 0.01 -0.09 -0.04 4.32 4.23 2k7yA20 THR 47 HG23 0.05 0.01 -0.21 -0.04 1.22 1.02 2k7yA20 GLU 48 H 0.03 0.19 -0.54 -0.55 8.60 7.73 2k7yA20 GLU 48 HA 0.04 -0.00 0.40 -0.75 4.29 3.97 2k7yA20 GLU 48 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2k7yA20 GLU 48 HB3 0.02 0.11 0.38 -0.04 1.99 2.46 2k7yA20 GLU 48 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2k7yA20 GLU 48 HG3 0.02 -0.19 -0.08 -0.04 2.34 2.06 2k7yA20 ARG 49 H 0.02 0.19 -0.60 -0.55 8.46 7.51 2k7yA20 ARG 49 HA 0.02 0.08 0.24 -0.75 4.34 3.92 2k7yA20 ARG 49 HB2 0.01 0.01 0.00 -0.04 1.90 1.89 2k7yA20 ARG 49 HB3 0.01 0.04 0.02 -0.04 1.80 1.84 2k7yA20 ARG 49 HG2 0.02 0.13 -0.00 -0.04 1.67 1.77 2k7yA20 ARG 49 HG3 0.02 -0.11 -0.13 -0.04 1.67 1.41 2k7yA20 ARG 49 HD2 0.01 -0.00 -0.20 -0.04 3.22 2.98 2k7yA20 ARG 49 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17 2k7yA20 ALA 50 H 0.04 0.97 -0.41 -0.55 8.40 8.45 2k7yA20 ALA 50 HA 0.03 0.10 0.41 -0.75 4.34 4.12 2k7yA20 ALA 50 HB3 0.06 -0.02 0.13 -0.04 1.41 1.54 2k7yA20 GLU 51 H 0.08 0.25 0.03 -0.55 8.60 8.42 2k7yA20 GLU 51 HA 0.16 -0.29 0.33 -0.75 4.29 3.74 2k7yA20 GLU 51 HB2 0.09 0.19 0.09 -0.04 2.09 2.41 2k7yA20 GLU 51 HB3 0.12 -0.19 -0.23 -0.04 1.99 1.65 2k7yA20 GLU 51 HG2 0.05 0.14 0.17 -0.04 2.34 2.67 2k7yA20 GLU 51 HG3 0.04 0.06 -0.01 -0.04 2.34 2.40 2k7yA20 ASP 52 H 0.04 0.57 -0.58 -0.55 8.40 7.88 2k7yA20 ASP 52 HA 0.03 0.01 0.27 -0.75 4.63 4.19 2k7yA20 ASP 52 HB2 0.02 -0.05 -0.11 -0.04 2.71 2.53 2k7yA20 ASP 52 HB3 0.02 0.06 -0.04 -0.04 2.70 2.71 2k7yA20 SER 53 H 0.03 0.25 -0.66 -0.55 8.46 7.54 2k7yA20 SER 53 HA 0.01 0.18 0.83 -0.75 4.49 4.76 2k7yA20 SER 53 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2k7yA20 SER 53 HB3 -0.01 -0.05 -0.04 -0.04 3.93 3.78 2k7yA20 GLY 54 H 0.01 0.84 0.13 -0.55 8.43 8.87 2k7yA20 GLY 54 HA2 0.00 -0.01 0.33 -0.51 4.01 3.83 2k7yA20 GLY 54 HA3 -0.12 0.16 0.46 -0.51 4.01 3.99 2k7yA20 ASN 55 H 0.18 0.20 -0.16 -0.55 8.53 8.20 2k7yA20 ASN 55 HA 0.06 0.02 0.22 -0.75 4.76 4.31 2k7yA20 ASN 55 HB2 0.50 -0.00 -0.01 -0.04 2.88 3.32 2k7yA20 ASN 55 HB3 0.47 0.08 -0.11 -0.04 2.79 3.18 2k7yA20 ASN 55 HD21 0.09 -0.07 0.21 -0.04 7.03 7.22 2k7yA20 ASN 55 HD22 0.09 -0.00 0.06 -0.04 7.74 7.85 2k7yA20 GLU 56 H -0.56 0.04 -0.81 -0.55 8.60 6.73 2k7yA20 GLU 56 HA -0.31 0.07 0.61 -0.75 4.29 3.91 2k7yA20 GLU 56 HB2 -1.03 0.03 0.05 -0.04 2.09 1.11 2k7yA20 GLU 56 HB3 -0.55 0.07 0.17 -0.04 1.99 1.65 2k7yA20 GLU 56 HG2 -1.12 -0.09 -0.13 -0.04 2.34 0.96 2k7yA20 GLU 56 HG3 -4.41 -0.04 -0.01 -0.04 2.34 -2.16 2k7yA20 SER 57 H -0.12 -0.03 -0.57 -0.55 8.46 7.19 2k7yA20 SER 57 HA -0.11 0.22 0.97 -0.75 4.49 4.81 2k7yA20 SER 57 HB2 -0.11 0.09 -0.06 -0.04 3.95 3.83 2k7yA20 SER 57 HB3 -0.06 -0.05 -0.04 -0.04 3.93 3.74 2k7yA20 GLU 58 H -0.05 0.02 0.11 -0.55 8.60 8.13 2k7yA20 GLU 58 HA -0.03 0.17 0.56 -0.75 4.29 4.24 2k7yA20 GLU 58 HB2 -0.02 -0.01 -0.15 -0.04 2.09 1.87 2k7yA20 GLU 58 HB3 -0.01 -0.00 0.15 -0.04 1.99 2.09 2k7yA20 GLU 58 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.30 2k7yA20 GLU 58 HG3 -0.02 0.15 0.20 -0.04 2.34 2.62 2k7yA20 GLY 59 H -0.03 0.24 0.19 -0.55 8.43 8.28 2k7yA20 GLY 59 HA2 0.03 -0.03 0.44 -0.51 4.01 3.94 2k7yA20 GLY 59 HA3 0.03 0.05 0.47 -0.51 4.01 4.04 2k7yA20 ASP 60 H 0.02 0.18 0.02 -0.55 8.40 8.08 2k7yA20 ASP 60 HA 0.01 0.09 0.37 -0.75 4.63 4.34 2k7yA20 ASP 60 HB2 0.01 0.34 -0.40 -0.04 2.71 2.61 2k7yA20 ASP 60 HB3 0.01 0.01 0.16 -0.04 2.70 2.85 2k7yA20 GLN 61 H 0.02 0.74 0.50 -0.55 8.47 9.18 2k7yA20 GLN 61 HA 0.02 0.09 0.38 -0.75 4.36 4.09 2k7yA20 GLN 61 HB2 0.02 0.19 0.25 -0.04 2.15 2.56 2k7yA20 GLN 61 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 2k7yA20 GLN 61 HG2 0.02 0.04 0.03 -0.04 2.40 2.45 2k7yA20 GLN 61 HG3 0.02 -0.07 0.10 -0.04 2.39 2.39 2k7yA20 GLN 61 HE21 0.01 -0.05 0.05 -0.04 6.97 6.94 2k7yA20 GLN 61 HE22 0.01 0.04 0.02 -0.04 7.69 7.71 2k7yA20 GLU 62 H 0.04 0.18 -0.60 -0.55 8.60 7.68 2k7yA20 GLU 62 HA 0.04 -0.02 0.52 -0.75 4.29 4.08 2k7yA20 GLU 62 HB2 0.09 0.04 -0.02 -0.04 2.09 2.16 2k7yA20 GLU 62 HB3 0.07 0.06 0.03 -0.04 1.99 2.12 2k7yA20 GLU 62 HG2 0.06 0.03 0.01 -0.04 2.34 2.40 2k7yA20 GLU 62 HG3 0.06 -0.09 -0.15 -0.04 2.34 2.12 2k7yA20 GLU 63 H 0.04 0.26 -0.41 -0.55 8.60 7.95 2k7yA20 GLU 63 HA 0.05 0.03 0.25 -0.75 4.29 3.86 2k7yA20 GLU 63 HB2 0.03 -0.20 0.17 -0.04 2.09 2.04 2k7yA20 GLU 63 HB3 0.02 0.16 0.06 -0.04 1.99 2.19 2k7yA20 GLU 63 HG2 0.02 0.05 -0.00 -0.04 2.34 2.37 2k7yA20 GLU 63 HG3 0.03 -0.01 0.09 -0.04 2.34 2.40 2k7yA20 LEU 64 H 0.03 0.05 -0.81 -0.55 8.37 7.09 2k7yA20 LEU 64 HA 0.02 0.26 0.89 -0.75 4.35 4.76 2k7yA20 LEU 64 HB2 0.01 0.02 0.02 -0.04 1.64 1.65 2k7yA20 LEU 64 HB3 0.01 0.00 -0.14 -0.04 1.64 1.48 2k7yA20 LEU 64 HG 0.02 0.11 0.12 -0.04 1.64 1.85 2k7yA20 LEU 64 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2k7yA20 LEU 64 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 2k7yA20 SER 65 H 0.02 0.51 0.27 -0.55 8.46 8.71 2k7yA20 SER 65 HA 0.01 0.14 0.54 -0.75 4.49 4.43 2k7yA20 SER 65 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 2k7yA20 SER 65 HB3 0.02 -0.08 -0.04 -0.04 3.93 3.80 2k7yA20 ALA 66 H 0.04 0.30 0.27 -0.55 8.40 8.47 2k7yA20 ALA 66 HA 0.03 -0.11 0.58 -0.75 4.34 4.09 2k7yA20 ALA 66 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 2k7yA20 LEU 67 H 0.02 0.08 -1.20 -0.55 8.37 6.73 2k7yA20 LEU 67 HA 0.01 0.24 0.75 -0.75 4.35 4.60 2k7yA20 LEU 67 HB2 0.02 0.01 -0.25 -0.04 1.64 1.38 2k7yA20 LEU 67 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 2k7yA20 LEU 67 HG 0.02 0.04 0.05 -0.04 1.64 1.71 2k7yA20 LEU 67 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 2k7yA20 LEU 67 HD23 0.04 -0.06 -0.24 -0.04 0.89 0.59 2k7yA20 VAL 68 H 0.00 -0.03 -0.39 -0.55 8.24 7.27 2k7yA20 VAL 68 HA -0.00 0.21 0.89 -0.75 4.13 4.47 2k7yA20 VAL 68 HB 0.00 -0.01 0.19 -0.04 2.12 2.26 2k7yA20 VAL 68 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 2k7yA20 VAL 68 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.68 2k7yA20 GLU 69 H -0.01 0.17 0.21 -0.55 8.60 8.43 2k7yA20 GLU 69 HA -0.03 0.24 0.92 -0.75 4.29 4.67 2k7yA20 GLU 69 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.17 2k7yA20 GLU 69 HB3 -0.02 -0.08 0.09 -0.04 1.99 1.93 2k7yA20 GLU 69 HG2 -0.01 -0.01 -0.22 -0.04 2.34 2.06 2k7yA20 GLU 69 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2k7yA20 ARG 70 H -0.01 -0.01 0.16 -0.55 8.46 8.05 2k7yA20 ARG 70 HA -0.15 0.02 0.51 -0.75 4.34 3.96 2k7yA20 ARG 70 HB2 0.03 0.15 0.33 -0.04 1.90 2.36 2k7yA20 ARG 70 HB3 0.08 -0.17 0.05 -0.04 1.80 1.71 2k7yA20 ARG 70 HG2 0.03 -0.00 0.09 -0.04 1.67 1.75 2k7yA20 ARG 70 HG3 0.07 -0.06 0.05 -0.04 1.67 1.69 2k7yA20 ARG 70 HD2 0.15 0.02 -0.00 -0.04 3.22 3.35 2k7yA20 ARG 70 HD3 0.39 -0.10 -0.01 -0.04 3.22 3.46 2k7yA20 GLY 71 H -0.41 -0.03 0.27 -0.55 8.43 7.71 2k7yA20 GLY 71 HA2 -0.06 0.30 0.84 -0.51 4.01 4.58 2k7yA20 GLY 71 HA3 -0.13 0.09 0.27 -0.51 4.01 3.74 2k7yA20 HIS 72 H -0.56 -0.02 0.19 -0.55 8.41 7.48 2k7yA20 HIS 72 HA -0.06 0.20 0.49 -0.75 4.63 4.50 2k7yA20 HIS 72 HB2 -0.12 -0.13 0.12 -0.04 3.26 3.10 2k7yA20 HIS 72 HB3 -0.07 0.25 0.20 -0.04 3.20 3.54 2k7yA20 HIS 72 HD2 -0.09 -0.20 -0.08 -0.04 6.97 6.56 2k7yA20 HIS 72 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.66 2k7yA20 LEU 73 H 0.12 0.01 -0.56 -0.55 8.37 7.39 2k7yA20 LEU 73 HA 0.05 -0.01 0.15 -0.75 4.35 3.78 2k7yA20 LEU 73 HB2 0.00 0.06 0.05 -0.04 1.64 1.71 2k7yA20 LEU 73 HB3 0.06 -0.03 0.03 -0.04 1.64 1.65 2k7yA20 LEU 73 HG 0.01 0.18 -0.54 -0.04 1.64 1.26 2k7yA20 LEU 73 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2k7yA20 LEU 73 HD23 0.02 -0.03 -0.19 -0.04 0.89 0.65 2k7yA20 ALA 74 H -0.10 -0.01 -0.62 -0.55 8.40 7.13 2k7yA20 ALA 74 HA -1.16 0.20 0.86 -0.75 4.34 3.48 2k7yA20 ALA 74 HB3 -0.49 0.08 0.04 -0.04 1.41 0.99 2k7yA20 PRO 75 HA -0.13 0.20 0.49 -0.51 4.44 4.49 2k7yA20 PRO 75 HB2 0.13 0.01 -0.02 -0.04 2.28 2.35 2k7yA20 PRO 75 HB3 0.06 0.05 0.05 -0.04 2.02 2.13 2k7yA20 PRO 75 HG2 0.40 -0.03 -0.02 -0.04 2.03 2.34 2k7yA20 PRO 75 HG3 0.15 0.06 -0.04 -0.04 2.03 2.15 2k7yA20 PRO 75 HD2 -0.54 0.14 -0.03 -0.04 3.68 3.21 2k7yA20 PRO 75 HD3 -0.15 0.08 -0.55 -0.04 3.65 2.98 2k7yA20 TRP 76 H -0.24 0.03 -0.12 -0.55 7.97 7.09 2k7yA20 TRP 76 HA -0.02 0.28 0.72 -0.75 4.62 4.84 2k7yA20 TRP 76 HB2 -0.01 0.21 0.03 -0.04 3.23 3.42 2k7yA20 TRP 76 HB3 -0.01 -0.35 0.07 -0.04 3.23 2.90 2k7yA20 TRP 76 HD1 -0.02 0.13 -0.21 -0.04 7.22 7.09 2k7yA20 TRP 76 HE1 -0.01 0.08 -0.01 -0.04 10.20 10.22 2k7yA20 TRP 76 HE3 -0.01 -0.16 -0.02 -0.04 7.59 7.37 2k7yA20 TRP 76 HZ2 -0.00 0.06 0.04 -0.04 7.44 7.49 2k7yA20 TRP 76 HZ3 0.01 -0.01 -0.09 -0.04 7.13 7.00 2k7yA20 TRP 76 HH2 0.00 0.08 0.03 -0.04 7.19 7.26 2k7yA20 ASP 77 H -1.41 -0.12 -0.09 -0.55 8.40 6.23 2k7yA20 ASP 77 HA -0.12 0.18 0.38 -0.75 4.63 4.32 2k7yA20 ASP 77 HB2 -0.98 -0.05 0.11 -0.04 2.71 1.75 2k7yA20 ASP 77 HB3 -0.46 -0.09 -0.04 -0.04 2.70 2.07 2k7yA20 VAL 78 H -0.46 0.20 -0.29 -0.55 8.24 7.14 2k7yA20 VAL 78 HA -0.40 0.02 0.26 -0.75 4.13 3.25 2k7yA20 VAL 78 HB -0.13 -0.03 0.08 -0.04 2.12 2.00 2k7yA20 VAL 78 HG13 -0.17 0.06 -0.04 -0.04 0.97 0.79 2k7yA20 VAL 78 HG23 -0.08 0.05 -0.62 -0.04 0.95 0.25 2k7yA20 ASP 79 H -0.27 -0.10 -0.16 -0.55 8.40 7.33 2k7yA20 ASP 79 HA -0.09 0.32 0.94 -0.75 4.63 5.05 2k7yA20 ASP 79 HB2 -0.14 -0.06 -0.09 -0.04 2.71 2.38 2k7yA20 ASP 79 HB3 -0.09 -0.02 -0.03 -0.04 2.70 2.51 2k7yA20 ASP 80 H -0.14 0.02 0.04 -0.55 8.40 7.77 2k7yA20 ASP 80 HA -0.02 0.18 0.51 -0.75 4.63 4.54 2k7yA20 ASP 80 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 2k7yA20 ASP 80 HB3 0.05 -0.08 0.27 -0.04 2.70 2.89 2k7yA20 LEU 81 H -0.01 0.62 -0.01 -0.55 8.37 8.41 2k7yA20 LEU 81 HA 0.09 0.08 0.20 -0.75 4.35 3.96 2k7yA20 LEU 81 HB2 0.21 -0.01 0.03 -0.04 1.64 1.83 2k7yA20 LEU 81 HB3 0.04 -0.01 -0.63 -0.04 1.64 1.00 2k7yA20 LEU 81 HG -0.06 -0.03 -0.16 -0.04 1.64 1.35 2k7yA20 LEU 81 HD13 -0.07 -0.01 -0.36 -0.04 0.93 0.45 2k7yA20 LEU 81 HD23 0.02 0.01 -0.03 -0.04 0.89 0.84