============================================================================= 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 -7.176 3.581 -0.327 -99.200 -91.000 TRP 40 1.040 0.865 10.208 -0.606 -99.200 -91.000 TRP6 40 1.020 0.678 9.055 -2.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7yA5 GLY 37 HA2 -0.01 0.01 0.24 -0.51 4.01 3.75 2k7yA5 GLY 37 HA3 -0.00 0.06 0.16 -0.51 4.01 3.71 2k7yA5 SER 38 H -0.00 0.27 0.04 -0.55 8.46 8.23 2k7yA5 SER 38 HA 0.00 0.08 0.63 -0.75 4.49 4.45 2k7yA5 SER 38 HB2 0.00 0.05 0.17 -0.04 3.95 4.13 2k7yA5 SER 38 HB3 0.00 0.01 0.23 -0.04 3.93 4.13 2k7yA5 ILE 39 H -0.00 0.28 -0.52 -0.55 8.25 7.46 2k7yA5 ILE 39 HA 0.00 0.20 0.87 -0.75 4.18 4.50 2k7yA5 ILE 39 HB -0.00 0.05 -0.02 -0.04 1.89 1.88 2k7yA5 ILE 39 HG12 0.00 0.07 -0.11 -0.04 1.49 1.41 2k7yA5 ILE 39 HG13 -0.00 -0.16 -0.79 -0.04 1.21 0.22 2k7yA5 ILE 39 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 2k7yA5 ILE 39 HD13 -0.00 0.03 -0.07 -0.04 0.88 0.80 2k7yA5 ASP 40 H -0.00 0.26 0.11 -0.55 8.40 8.22 2k7yA5 ASP 40 HA -0.01 0.10 0.38 -0.75 4.63 4.35 2k7yA5 ASP 40 HB2 -0.02 0.02 -0.01 -0.04 2.71 2.65 2k7yA5 ASP 40 HB3 -0.02 0.11 0.13 -0.04 2.70 2.88 2k7yA5 ARG 41 H 0.01 0.13 -0.22 -0.55 8.46 7.83 2k7yA5 ARG 41 HA 0.02 0.18 0.78 -0.75 4.34 4.57 2k7yA5 ARG 41 HB2 0.02 0.02 0.04 -0.04 1.90 1.93 2k7yA5 ARG 41 HB3 0.02 0.06 -0.00 -0.04 1.80 1.84 2k7yA5 ARG 41 HG2 0.01 0.13 0.02 -0.04 1.67 1.79 2k7yA5 ARG 41 HG3 0.01 -0.05 -0.24 -0.04 1.67 1.35 2k7yA5 ARG 41 HD2 0.01 0.02 -0.12 -0.04 3.22 3.09 2k7yA5 ARG 41 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03 2k7yA5 LEU 42 H 0.01 -0.01 -0.56 -0.55 8.37 7.26 2k7yA5 LEU 42 HA 0.01 0.10 0.32 -0.75 4.35 4.02 2k7yA5 LEU 42 HB2 0.01 0.17 -0.18 -0.04 1.64 1.59 2k7yA5 LEU 42 HB3 0.01 0.09 0.13 -0.04 1.64 1.82 2k7yA5 LEU 42 HG 0.00 0.13 0.09 -0.04 1.64 1.82 2k7yA5 LEU 42 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.80 2k7yA5 LEU 42 HD23 0.01 -0.02 0.07 -0.04 0.89 0.90 2k7yA5 ILE 43 H 0.01 0.42 -0.28 -0.55 8.25 7.85 2k7yA5 ILE 43 HA 0.01 0.10 0.45 -0.75 4.18 3.99 2k7yA5 ILE 43 HB 0.02 0.07 -0.02 -0.04 1.89 1.92 2k7yA5 ILE 43 HG12 0.01 0.00 -0.00 -0.04 1.49 1.46 2k7yA5 ILE 43 HG13 0.01 0.02 0.04 -0.04 1.21 1.24 2k7yA5 ILE 43 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 2k7yA5 ILE 43 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 2k7yA5 ASP 44 H 0.02 0.18 -0.52 -0.55 8.40 7.54 2k7yA5 ASP 44 HA 0.03 -0.04 0.27 -0.75 4.63 4.14 2k7yA5 ASP 44 HB2 0.03 -0.00 0.21 -0.04 2.71 2.90 2k7yA5 ASP 44 HB3 0.02 0.09 -0.03 -0.04 2.70 2.74 2k7yA5 ARG 45 H 0.02 0.39 -0.56 -0.55 8.46 7.76 2k7yA5 ARG 45 HA 0.02 0.09 0.59 -0.75 4.34 4.28 2k7yA5 ARG 45 HB2 0.01 0.22 0.13 -0.04 1.90 2.22 2k7yA5 ARG 45 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 2k7yA5 ARG 45 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 2k7yA5 ARG 45 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.60 2k7yA5 ARG 45 HD2 0.01 0.07 -0.03 -0.04 3.22 3.23 2k7yA5 ARG 45 HD3 0.01 0.01 -0.00 -0.04 3.22 3.20 2k7yA5 ILE 46 H 0.02 0.25 -0.15 -0.55 8.25 7.81 2k7yA5 ILE 46 HA 0.01 0.15 0.70 -0.75 4.18 4.28 2k7yA5 ILE 46 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 2k7yA5 ILE 46 HG12 0.01 0.21 0.16 -0.04 1.49 1.84 2k7yA5 ILE 46 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 2k7yA5 ILE 46 HG23 0.01 -0.01 0.08 -0.04 0.93 0.97 2k7yA5 ILE 46 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2k7yA5 THR 47 H 0.03 0.65 -0.04 -0.55 8.28 8.38 2k7yA5 THR 47 HA 0.03 0.24 0.90 -0.75 4.39 4.80 2k7yA5 THR 47 HB 0.03 0.02 -0.05 -0.04 4.32 4.29 2k7yA5 THR 47 HG23 0.05 0.01 -0.17 -0.04 1.22 1.06 2k7yA5 GLU 48 H 0.03 0.19 -0.43 -0.55 8.60 7.85 2k7yA5 GLU 48 HA 0.04 -0.01 0.39 -0.75 4.29 3.96 2k7yA5 GLU 48 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 2k7yA5 GLU 48 HB3 0.02 0.11 0.34 -0.04 1.99 2.42 2k7yA5 GLU 48 HG2 0.02 0.10 0.03 -0.04 2.34 2.44 2k7yA5 GLU 48 HG3 0.02 -0.11 -0.16 -0.04 2.34 2.04 2k7yA5 ARG 49 H 0.02 0.14 -0.74 -0.55 8.46 7.33 2k7yA5 ARG 49 HA 0.02 0.12 0.33 -0.75 4.34 4.05 2k7yA5 ARG 49 HB2 0.01 0.02 0.01 -0.04 1.90 1.91 2k7yA5 ARG 49 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 2k7yA5 ARG 49 HG2 0.02 -0.11 -0.09 -0.04 1.67 1.45 2k7yA5 ARG 49 HG3 0.01 0.01 -0.07 -0.04 1.67 1.58 2k7yA5 ARG 49 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2k7yA5 ARG 49 HD3 0.02 0.15 0.22 -0.04 3.22 3.57 2k7yA5 ALA 50 H 0.04 0.91 -0.22 -0.55 8.40 8.59 2k7yA5 ALA 50 HA 0.03 -0.03 0.49 -0.75 4.34 4.07 2k7yA5 ALA 50 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2k7yA5 GLU 51 H 0.09 0.32 -0.02 -0.55 8.60 8.45 2k7yA5 GLU 51 HA 0.21 -0.20 0.24 -0.75 4.29 3.79 2k7yA5 GLU 51 HB2 0.15 0.14 -0.17 -0.04 2.09 2.17 2k7yA5 GLU 51 HB3 0.17 -0.20 -0.38 -0.04 1.99 1.53 2k7yA5 GLU 51 HG2 0.07 0.08 0.07 -0.04 2.34 2.52 2k7yA5 GLU 51 HG3 0.06 0.09 -0.04 -0.04 2.34 2.40 2k7yA5 ASP 52 H 0.05 0.26 -0.82 -0.55 8.40 7.34 2k7yA5 ASP 52 HA 0.04 0.01 0.23 -0.75 4.63 4.15 2k7yA5 ASP 52 HB2 0.02 0.01 0.02 -0.04 2.71 2.72 2k7yA5 ASP 52 HB3 0.01 0.02 -0.13 -0.04 2.70 2.56 2k7yA5 SER 53 H 0.02 0.26 -0.70 -0.55 8.46 7.49 2k7yA5 SER 53 HA -0.02 0.23 1.00 -0.75 4.49 4.95 2k7yA5 SER 53 HB2 -0.05 -0.13 -0.05 -0.04 3.95 3.68 2k7yA5 SER 53 HB3 -0.06 0.01 -0.06 -0.04 3.93 3.77 2k7yA5 GLY 54 H -0.06 0.06 0.02 -0.55 8.43 7.90 2k7yA5 GLY 54 HA2 -0.25 0.07 0.30 -0.51 4.01 3.62 2k7yA5 GLY 54 HA3 -0.51 0.15 0.48 -0.51 4.01 3.61 2k7yA5 ASN 55 H 0.04 0.30 -0.36 -0.55 8.53 7.96 2k7yA5 ASN 55 HA 0.11 -0.09 0.17 -0.75 4.76 4.21 2k7yA5 ASN 55 HB2 0.38 -0.02 -0.32 -0.04 2.88 2.88 2k7yA5 ASN 55 HB3 -0.12 0.24 0.41 -0.04 2.79 3.27 2k7yA5 ASN 55 HD21 0.29 0.15 -0.02 -0.04 7.03 7.41 2k7yA5 ASN 55 HD22 0.19 -0.03 -0.06 -0.04 7.74 7.79 2k7yA5 GLU 56 H -0.22 0.69 -0.52 -0.55 8.60 8.01 2k7yA5 GLU 56 HA -0.05 -0.02 0.44 -0.75 4.29 3.91 2k7yA5 GLU 56 HB2 -0.15 0.06 0.12 -0.04 2.09 2.08 2k7yA5 GLU 56 HB3 -0.08 0.03 0.11 -0.04 1.99 2.01 2k7yA5 GLU 56 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.22 2k7yA5 GLU 56 HG3 -0.18 0.02 0.09 -0.04 2.34 2.23 2k7yA5 SER 57 H -0.02 0.27 0.25 -0.55 8.46 8.42 2k7yA5 SER 57 HA -0.03 0.18 0.61 -0.75 4.49 4.51 2k7yA5 SER 57 HB2 -0.04 -0.13 -0.39 -0.04 3.95 3.35 2k7yA5 SER 57 HB3 -0.01 0.11 -0.00 -0.04 3.93 3.98 2k7yA5 GLU 58 H 0.01 0.10 0.23 -0.55 8.60 8.39 2k7yA5 GLU 58 HA 0.01 0.22 0.67 -0.75 4.29 4.44 2k7yA5 GLU 58 HB2 0.01 0.02 -0.37 -0.04 2.09 1.71 2k7yA5 GLU 58 HB3 0.02 -0.03 0.14 -0.04 1.99 2.07 2k7yA5 GLU 58 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 2k7yA5 GLU 58 HG3 0.00 0.20 0.15 -0.04 2.34 2.65 2k7yA5 GLY 59 H 0.01 0.10 0.19 -0.55 8.43 8.19 2k7yA5 GLY 59 HA2 0.04 0.01 0.48 -0.51 4.01 4.03 2k7yA5 GLY 59 HA3 0.03 0.03 0.43 -0.51 4.01 4.00 2k7yA5 ASP 60 H 0.02 0.18 0.04 -0.55 8.40 8.10 2k7yA5 ASP 60 HA 0.02 0.08 0.37 -0.75 4.63 4.34 2k7yA5 ASP 60 HB2 0.01 0.03 -0.56 -0.04 2.71 2.15 2k7yA5 ASP 60 HB3 0.01 0.07 0.16 -0.04 2.70 2.90 2k7yA5 GLN 61 H 0.02 1.02 0.16 -0.55 8.47 9.12 2k7yA5 GLN 61 HA 0.02 0.13 0.42 -0.75 4.36 4.17 2k7yA5 GLN 61 HB2 0.02 0.14 0.18 -0.04 2.15 2.44 2k7yA5 GLN 61 HB3 0.02 -0.06 0.15 -0.04 2.02 2.10 2k7yA5 GLN 61 HG2 0.02 0.03 -0.03 -0.04 2.40 2.37 2k7yA5 GLN 61 HG3 0.02 -0.12 -0.15 -0.04 2.39 2.10 2k7yA5 GLN 61 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2k7yA5 GLN 61 HE22 0.01 0.04 -0.00 -0.04 7.69 7.69 2k7yA5 GLU 62 H 0.03 0.23 -0.13 -0.55 8.60 8.19 2k7yA5 GLU 62 HA 0.03 -0.00 0.30 -0.75 4.29 3.86 2k7yA5 GLU 62 HB2 0.06 0.03 0.01 -0.04 2.09 2.15 2k7yA5 GLU 62 HB3 0.05 0.07 0.05 -0.04 1.99 2.13 2k7yA5 GLU 62 HG2 0.06 -0.05 -0.02 -0.04 2.34 2.29 2k7yA5 GLU 62 HG3 0.05 0.01 -0.25 -0.04 2.34 2.12 2k7yA5 GLU 63 H 0.03 0.08 -1.11 -0.55 8.60 7.05 2k7yA5 GLU 63 HA 0.03 0.01 0.24 -0.75 4.29 3.82 2k7yA5 GLU 63 HB2 0.02 -0.13 0.11 -0.04 2.09 2.05 2k7yA5 GLU 63 HB3 0.02 0.14 0.12 -0.04 1.99 2.22 2k7yA5 GLU 63 HG2 0.02 0.03 -0.10 -0.04 2.34 2.24 2k7yA5 GLU 63 HG3 0.02 -0.02 0.06 -0.04 2.34 2.36 2k7yA5 LEU 64 H 0.02 0.53 -0.14 -0.55 8.37 8.24 2k7yA5 LEU 64 HA 0.01 0.22 0.90 -0.75 4.35 4.73 2k7yA5 LEU 64 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 2k7yA5 LEU 64 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 2k7yA5 LEU 64 HG 0.01 0.11 0.06 -0.04 1.64 1.77 2k7yA5 LEU 64 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 2k7yA5 LEU 64 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2k7yA5 SER 65 H 0.02 0.17 -0.06 -0.55 8.46 8.04 2k7yA5 SER 65 HA 0.01 0.23 0.78 -0.75 4.49 4.76 2k7yA5 SER 65 HB2 0.02 -0.01 -0.53 -0.04 3.95 3.39 2k7yA5 SER 65 HB3 0.02 -0.04 -0.14 -0.04 3.93 3.73 2k7yA5 ALA 66 H 0.02 0.97 0.21 -0.55 8.40 9.06 2k7yA5 ALA 66 HA 0.01 -0.03 0.66 -0.75 4.34 4.23 2k7yA5 ALA 66 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2k7yA5 LEU 67 H 0.01 -0.01 -0.90 -0.55 8.37 6.92 2k7yA5 LEU 67 HA -0.01 0.27 0.72 -0.75 4.35 4.58 2k7yA5 LEU 67 HB2 0.01 0.02 -0.11 -0.04 1.64 1.51 2k7yA5 LEU 67 HB3 0.00 0.05 -0.09 -0.04 1.64 1.56 2k7yA5 LEU 67 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 2k7yA5 LEU 67 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2k7yA5 LEU 67 HD23 0.01 0.02 -0.09 -0.04 0.89 0.80 2k7yA5 VAL 68 H -0.00 -0.03 -0.23 -0.55 8.24 7.42 2k7yA5 VAL 68 HA -0.01 0.18 0.66 -0.75 4.13 4.20 2k7yA5 VAL 68 HB -0.00 0.06 0.10 -0.04 2.12 2.24 2k7yA5 VAL 68 HG13 -0.00 -0.03 0.10 -0.04 0.97 0.99 2k7yA5 VAL 68 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 2k7yA5 GLU 69 H -0.02 -0.04 -0.21 -0.55 8.60 7.80 2k7yA5 GLU 69 HA -0.03 0.24 0.98 -0.75 4.29 4.73 2k7yA5 GLU 69 HB2 -0.01 -0.10 0.22 -0.04 2.09 2.16 2k7yA5 GLU 69 HB3 -0.02 -0.11 0.11 -0.04 1.99 1.92 2k7yA5 GLU 69 HG2 -0.01 0.02 -0.59 -0.04 2.34 1.72 2k7yA5 GLU 69 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.27 2k7yA5 ARG 70 H -0.02 -0.00 0.11 -0.55 8.46 7.99 2k7yA5 ARG 70 HA -0.17 0.03 0.31 -0.75 4.34 3.76 2k7yA5 ARG 70 HB2 -0.00 0.05 0.23 -0.04 1.90 2.13 2k7yA5 ARG 70 HB3 -0.01 -0.28 0.21 -0.04 1.80 1.68 2k7yA5 ARG 70 HG2 0.01 0.07 0.13 -0.04 1.67 1.84 2k7yA5 ARG 70 HG3 0.05 -0.06 0.06 -0.04 1.67 1.68 2k7yA5 ARG 70 HD2 0.14 0.01 0.00 -0.04 3.22 3.32 2k7yA5 ARG 70 HD3 0.25 -0.13 -0.00 -0.04 3.22 3.30 2k7yA5 GLY 71 H -0.24 -0.26 0.21 -0.55 8.43 7.60 2k7yA5 GLY 71 HA2 -0.06 0.19 0.45 -0.51 4.01 4.08 2k7yA5 GLY 71 HA3 -0.13 0.15 0.34 -0.51 4.01 3.87 2k7yA5 HIS 72 H -0.54 0.06 0.18 -0.55 8.41 7.56 2k7yA5 HIS 72 HA -0.06 0.22 0.47 -0.75 4.63 4.50 2k7yA5 HIS 72 HB2 -0.11 0.09 0.08 -0.04 3.26 3.28 2k7yA5 HIS 72 HB3 -0.07 0.11 0.10 -0.04 3.20 3.29 2k7yA5 HIS 72 HD2 -0.09 -0.23 -0.07 -0.04 6.97 6.54 2k7yA5 HIS 72 HE1 -0.05 0.04 -0.00 -0.04 7.75 7.69 2k7yA5 LEU 73 H 0.10 -0.12 -0.48 -0.55 8.37 7.33 2k7yA5 LEU 73 HA 0.05 -0.07 0.21 -0.75 4.35 3.78 2k7yA5 LEU 73 HB2 0.01 0.12 0.02 -0.04 1.64 1.75 2k7yA5 LEU 73 HB3 0.07 -0.06 0.07 -0.04 1.64 1.68 2k7yA5 LEU 73 HG 0.02 0.30 -0.33 -0.04 1.64 1.58 2k7yA5 LEU 73 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 2k7yA5 LEU 73 HD23 0.02 -0.08 -0.12 -0.04 0.89 0.66 2k7yA5 ALA 74 H -0.08 -0.06 -0.62 -0.55 8.40 7.09 2k7yA5 ALA 74 HA -1.16 0.17 0.77 -0.75 4.34 3.37 2k7yA5 ALA 74 HB3 -0.50 0.08 -0.10 -0.04 1.41 0.84 2k7yA5 PRO 75 HA -0.11 0.14 0.48 -0.51 4.44 4.44 2k7yA5 PRO 75 HB2 0.12 0.00 -0.06 -0.04 2.28 2.31 2k7yA5 PRO 75 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 2k7yA5 PRO 75 HG2 0.40 0.01 -0.06 -0.04 2.03 2.34 2k7yA5 PRO 75 HG3 0.14 0.03 -0.06 -0.04 2.03 2.10 2k7yA5 PRO 75 HD2 -0.59 0.19 -0.08 -0.04 3.68 3.16 2k7yA5 PRO 75 HD3 -0.16 0.04 -0.57 -0.04 3.65 2.92 2k7yA5 TRP 76 H -0.16 0.14 -0.15 -0.55 7.97 7.25 2k7yA5 TRP 76 HA -0.02 0.20 0.60 -0.75 4.62 4.65 2k7yA5 TRP 76 HB2 -0.01 0.24 0.00 -0.04 3.23 3.42 2k7yA5 TRP 76 HB3 -0.01 -0.21 -0.02 -0.04 3.23 2.95 2k7yA5 TRP 76 HD1 -0.01 0.05 -0.22 -0.04 7.22 7.00 2k7yA5 TRP 76 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.16 2k7yA5 TRP 76 HE3 -0.00 -0.20 -0.20 -0.04 7.59 7.15 2k7yA5 TRP 76 HZ2 -0.00 0.02 0.04 -0.04 7.44 7.45 2k7yA5 TRP 76 HZ3 0.01 -0.09 -0.06 -0.04 7.13 6.95 2k7yA5 TRP 76 HH2 0.00 0.03 0.05 -0.04 7.19 7.24 2k7yA5 ASP 77 H -1.02 -0.05 -0.42 -0.55 8.40 6.36 2k7yA5 ASP 77 HA -0.14 0.24 0.85 -0.75 4.63 4.83 2k7yA5 ASP 77 HB2 -0.66 -0.03 -0.02 -0.04 2.71 1.97 2k7yA5 ASP 77 HB3 -0.53 0.04 0.13 -0.04 2.70 2.30 2k7yA5 VAL 78 H -0.19 0.20 -0.58 -0.55 8.24 7.11 2k7yA5 VAL 78 HA -0.40 0.19 0.41 -0.75 4.13 3.58 2k7yA5 VAL 78 HB -0.17 -0.15 0.06 -0.04 2.12 1.82 2k7yA5 VAL 78 HG13 -0.15 -0.04 0.03 -0.04 0.97 0.77 2k7yA5 VAL 78 HG23 -0.07 -0.05 -0.04 -0.04 0.95 0.75 2k7yA5 ASP 79 H -0.10 0.10 -0.23 -0.55 8.40 7.62 2k7yA5 ASP 79 HA -0.05 0.01 0.23 -0.75 4.63 4.07 2k7yA5 ASP 79 HB2 -0.09 0.03 -0.29 -0.04 2.71 2.31 2k7yA5 ASP 79 HB3 -0.08 0.11 0.04 -0.04 2.70 2.74 2k7yA5 ASP 80 H -0.06 -0.02 -0.29 -0.55 8.40 7.48 2k7yA5 ASP 80 HA -0.03 -0.04 0.22 -0.75 4.63 4.02 2k7yA5 ASP 80 HB2 -0.03 0.30 0.24 -0.04 2.71 3.18 2k7yA5 ASP 80 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.80 2k7yA5 LEU 81 H -0.09 -0.12 -0.30 -0.55 8.37 7.30 2k7yA5 LEU 81 HA -0.17 0.01 0.18 -0.75 4.35 3.62 2k7yA5 LEU 81 HB2 0.04 0.12 -0.12 -0.04 1.64 1.63 2k7yA5 LEU 81 HB3 0.17 -0.03 0.03 -0.04 1.64 1.77 2k7yA5 LEU 81 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 2k7yA5 LEU 81 HD13 0.01 0.00 -0.16 -0.04 0.93 0.75 2k7yA5 LEU 81 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.95