============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 22 1.000 24.133 62.585 47.964 -99.200 -91.000 PHE 29 1.000 15.133 66.934 49.770 -99.200 -91.000 PHE 34 1.000 18.132 55.102 42.319 -99.200 -91.000 TYR 79 0.840 26.877 67.084 50.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ak7A1 MET 1 HA 0.00 -0.06 0.19 -0.75 4.52 3.89 2ak7A1 MET 1 HB2 0.00 -0.01 0.07 -0.04 2.15 2.18 2ak7A1 MET 1 HB3 0.00 -0.02 0.05 -0.04 2.03 2.02 2ak7A1 MET 1 HG2 0.00 -0.02 -0.03 -0.04 2.63 2.54 2ak7A1 MET 1 HG3 0.00 -0.00 -0.35 -0.04 2.56 2.17 2ak7A1 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 2ak7A1 VAL 2 H 0.00 0.19 0.16 -0.55 8.24 8.04 2ak7A1 VAL 2 HA 0.00 0.20 0.87 -0.75 4.13 4.44 2ak7A1 VAL 2 HB 0.00 0.00 0.08 -0.04 2.12 2.16 2ak7A1 VAL 2 HG13 0.00 0.00 -0.20 -0.04 0.97 0.73 2ak7A1 VAL 2 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 2ak7A1 GLN 3 H 0.00 0.30 0.22 -0.55 8.47 8.44 2ak7A1 GLN 3 HA 0.00 0.14 0.63 -0.75 4.36 4.38 2ak7A1 GLN 3 HB2 0.00 -0.03 0.07 -0.04 2.15 2.14 2ak7A1 GLN 3 HB3 0.00 0.10 -0.18 -0.04 2.02 1.90 2ak7A1 GLN 3 HG2 0.00 -0.01 -0.09 -0.04 2.40 2.25 2ak7A1 GLN 3 HG3 0.00 -0.01 -0.23 -0.04 2.39 2.11 2ak7A1 GLN 3 HE21 0.00 0.00 -0.06 -0.04 6.97 6.87 2ak7A1 GLN 3 HE22 0.00 -0.03 -0.11 -0.04 7.69 7.51 2ak7A1 GLN 4 H 0.00 0.29 0.13 -0.55 8.47 8.34 2ak7A1 GLN 4 HA -0.00 0.09 0.66 -0.75 4.36 4.36 2ak7A1 GLN 4 HB2 -0.00 0.05 -0.27 -0.04 2.15 1.89 2ak7A1 GLN 4 HB3 -0.00 -0.03 -0.06 -0.04 2.02 1.89 2ak7A1 GLN 4 HG2 -0.00 0.21 -0.19 -0.04 2.40 2.37 2ak7A1 GLN 4 HG3 -0.00 -0.01 0.07 -0.04 2.39 2.41 2ak7A1 GLN 4 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 2ak7A1 GLN 4 HE22 -0.00 0.08 -0.01 -0.04 7.69 7.71 2ak7A1 LYS 5 H -0.00 0.15 0.13 -0.55 8.42 8.15 2ak7A1 LYS 5 HA -0.00 0.09 0.67 -0.75 4.32 4.32 2ak7A1 LYS 5 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 2ak7A1 LYS 5 HB3 -0.00 0.05 0.00 -0.04 1.79 1.80 2ak7A1 LYS 5 HG2 -0.00 0.03 0.03 -0.04 1.46 1.48 2ak7A1 LYS 5 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 2ak7A1 LYS 5 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 2ak7A1 LYS 5 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 2ak7A1 LYS 5 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2ak7A1 LYS 5 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 2ak7A1 VAL 6 H -0.00 0.23 0.22 -0.55 8.24 8.14 2ak7A1 VAL 6 HA -0.00 0.18 0.85 -0.75 4.13 4.41 2ak7A1 VAL 6 HB -0.00 0.02 -0.01 -0.04 2.12 2.09 2ak7A1 VAL 6 HG13 -0.00 0.02 -0.29 -0.04 0.97 0.66 2ak7A1 VAL 6 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 2ak7A1 GLU 7 H -0.00 0.18 0.11 -0.55 8.60 8.34 2ak7A1 GLU 7 HA -0.00 0.15 0.84 -0.75 4.29 4.53 2ak7A1 GLU 7 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 2ak7A1 GLU 7 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.01 2ak7A1 GLU 7 HG2 -0.00 0.12 -0.29 -0.04 2.34 2.13 2ak7A1 GLU 7 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.30 2ak7A1 VAL 8 H -0.00 0.18 0.13 -0.55 8.24 8.00 2ak7A1 VAL 8 HA -0.00 0.01 0.52 -0.75 4.13 3.91 2ak7A1 VAL 8 HB -0.00 0.02 0.19 -0.04 2.12 2.29 2ak7A1 VAL 8 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 2ak7A1 VAL 8 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2ak7A1 ARG 9 H -0.00 0.13 0.26 -0.55 8.46 8.29 2ak7A1 ARG 9 HA -0.00 0.22 0.84 -0.75 4.34 4.64 2ak7A1 ARG 9 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 2ak7A1 ARG 9 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.86 2ak7A1 ARG 9 HG2 -0.00 0.04 -0.17 -0.04 1.67 1.50 2ak7A1 ARG 9 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 2ak7A1 ARG 9 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2ak7A1 ARG 9 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2ak7A1 LEU 10 H -0.00 -0.08 -0.00 -0.55 8.37 7.74 2ak7A1 LEU 10 HA -0.00 0.06 0.47 -0.75 4.35 4.12 2ak7A1 LEU 10 HB2 -0.00 0.01 -0.02 -0.04 1.64 1.59 2ak7A1 LEU 10 HB3 -0.00 0.06 0.08 -0.04 1.64 1.74 2ak7A1 LEU 10 HG -0.00 -0.13 0.09 -0.04 1.64 1.56 2ak7A1 LEU 10 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 2ak7A1 LEU 10 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 2ak7A1 LYS 11 H -0.00 0.05 0.14 -0.55 8.42 8.06 2ak7A1 LYS 11 HA -0.00 0.09 0.47 -0.75 4.32 4.12 2ak7A1 LYS 11 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.88 2ak7A1 LYS 11 HB3 -0.00 0.12 -0.03 -0.04 1.79 1.83 2ak7A1 LYS 11 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 2ak7A1 LYS 11 HG3 -0.00 -0.05 0.07 -0.04 1.46 1.44 2ak7A1 LYS 11 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2ak7A1 LYS 11 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 2ak7A1 LYS 11 HE2 -0.00 0.06 -0.05 -0.04 2.99 2.96 2ak7A1 LYS 11 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95 2ak7A1 THR 12 H -0.00 0.15 0.19 -0.55 8.28 8.07 2ak7A1 THR 12 HA -0.00 0.16 0.92 -0.75 4.39 4.71 2ak7A1 THR 12 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 2ak7A1 THR 12 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.03 2ak7A1 GLY 13 H -0.01 0.23 0.23 -0.55 8.43 8.33 2ak7A1 GLY 13 HA2 -0.01 0.02 0.66 -0.51 4.01 4.17 2ak7A1 GLY 13 HA3 -0.01 0.31 0.36 -0.51 4.01 4.16 2ak7A1 LEU 14 H -0.02 0.21 0.10 -0.55 8.37 8.11 2ak7A1 LEU 14 HA -0.01 -0.04 0.36 -0.75 4.35 3.91 2ak7A1 LEU 14 HB2 -0.03 0.01 -0.04 -0.04 1.64 1.54 2ak7A1 LEU 14 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 2ak7A1 LEU 14 HG -0.05 0.05 -0.00 -0.04 1.64 1.60 2ak7A1 LEU 14 HD13 -0.12 0.00 -0.10 -0.04 0.93 0.67 2ak7A1 LEU 14 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2ak7A1 GLN 15 H 0.01 0.05 0.18 -0.55 8.47 8.16 2ak7A1 GLN 15 HA 0.01 0.17 0.53 -0.75 4.36 4.31 2ak7A1 GLN 15 HB2 0.02 -0.03 0.14 -0.04 2.15 2.23 2ak7A1 GLN 15 HB3 0.01 -0.09 0.14 -0.04 2.02 2.04 2ak7A1 GLN 15 HG2 0.00 0.08 0.09 -0.04 2.40 2.53 2ak7A1 GLN 15 HG3 0.00 0.03 0.11 -0.04 2.39 2.50 2ak7A1 GLN 15 HE21 0.00 0.01 0.04 -0.04 6.97 6.98 2ak7A1 GLN 15 HE22 0.00 0.03 0.05 -0.04 7.69 7.74 2ak7A1 ALA 16 H 0.01 0.16 0.16 -0.55 8.40 8.18 2ak7A1 ALA 16 HA 0.02 0.12 0.33 -0.75 4.34 4.06 2ak7A1 ALA 16 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2ak7A1 ARG 17 H 0.03 0.09 -0.08 -0.55 8.46 7.95 2ak7A1 ARG 17 HA 0.04 0.08 0.43 -0.75 4.34 4.14 2ak7A1 ARG 17 HB2 0.03 -0.00 0.10 -0.04 1.90 1.98 2ak7A1 ARG 17 HB3 0.04 0.05 0.08 -0.04 1.80 1.93 2ak7A1 ARG 17 HG2 0.04 0.03 -0.02 -0.04 1.67 1.68 2ak7A1 ARG 17 HG3 0.06 0.01 -0.16 -0.04 1.67 1.54 2ak7A1 ARG 17 HD2 0.04 -0.06 0.08 -0.04 3.22 3.23 2ak7A1 ARG 17 HD3 0.03 0.01 0.01 -0.04 3.22 3.22 2ak7A1 PRO 18 HA 0.24 0.07 0.40 -0.51 4.44 4.64 2ak7A1 PRO 18 HB2 0.08 0.06 -0.02 -0.04 2.28 2.36 2ak7A1 PRO 18 HB3 0.08 0.09 0.06 -0.04 2.02 2.21 2ak7A1 PRO 18 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 2ak7A1 PRO 18 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 2ak7A1 PRO 18 HD2 0.04 0.20 -0.31 -0.04 3.68 3.57 2ak7A1 PRO 18 HD3 0.04 0.01 0.06 -0.04 3.65 3.72 2ak7A1 ALA 19 H 0.07 0.49 -0.41 -0.55 8.40 8.01 2ak7A1 ALA 19 HA 0.09 0.04 0.41 -0.75 4.34 4.13 2ak7A1 ALA 19 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 2ak7A1 ALA 20 H 0.06 0.55 -0.05 -0.55 8.40 8.42 2ak7A1 ALA 20 HA 0.04 0.03 0.43 -0.75 4.34 4.10 2ak7A1 ALA 20 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2ak7A1 LEU 21 H 0.09 0.59 -0.13 -0.55 8.37 8.37 2ak7A1 LEU 21 HA -0.04 0.03 0.49 -0.75 4.35 4.08 2ak7A1 LEU 21 HB2 0.17 0.08 0.09 -0.04 1.64 1.93 2ak7A1 LEU 21 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.57 2ak7A1 LEU 21 HG 0.06 0.08 0.02 -0.04 1.64 1.76 2ak7A1 LEU 21 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.92 2ak7A1 LEU 21 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2ak7A1 PHE 22 H 0.14 0.46 -0.27 -0.55 8.34 8.12 2ak7A1 PHE 22 HA -0.72 -0.00 0.44 -0.75 4.62 3.59 2ak7A1 PHE 22 HB2 0.25 0.05 0.12 -0.04 3.15 3.54 2ak7A1 PHE 22 HB3 0.02 0.16 0.21 -0.04 3.06 3.41 2ak7A1 PHE 22 HD2 0.19 0.07 -0.22 -0.04 7.28 7.27 2ak7A1 PHE 22 HE2 0.04 0.02 -0.08 -0.04 7.38 7.33 2ak7A1 PHE 22 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.15 2ak7A1 VAL 23 H 0.17 0.54 -0.15 -0.55 8.24 8.25 2ak7A1 VAL 23 HA 0.15 0.05 0.44 -0.75 4.13 4.02 2ak7A1 VAL 23 HB 0.05 0.08 0.09 -0.04 2.12 2.31 2ak7A1 VAL 23 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.81 2ak7A1 VAL 23 HG23 0.12 0.09 -0.12 -0.04 0.95 1.01 2ak7A1 GLN 24 H -0.04 0.46 -0.20 -0.55 8.47 8.14 2ak7A1 GLN 24 HA -0.05 0.02 0.40 -0.75 4.36 3.98 2ak7A1 GLN 24 HB2 -0.08 0.08 0.16 -0.04 2.15 2.28 2ak7A1 GLN 24 HB3 -0.07 -0.04 -0.00 -0.04 2.02 1.87 2ak7A1 GLN 24 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 2ak7A1 GLN 24 HG3 -0.02 0.21 0.07 -0.04 2.39 2.61 2ak7A1 GLN 24 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 2ak7A1 GLN 24 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2ak7A1 GLU 25 H -0.21 0.48 -0.32 -0.55 8.60 8.00 2ak7A1 GLU 25 HA -0.14 0.01 0.43 -0.75 4.29 3.83 2ak7A1 GLU 25 HB2 -0.31 0.02 0.11 -0.04 2.09 1.87 2ak7A1 GLU 25 HB3 -0.46 0.16 0.17 -0.04 1.99 1.82 2ak7A1 GLU 25 HG2 -0.13 -0.04 -0.20 -0.04 2.34 1.94 2ak7A1 GLU 25 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 2ak7A1 ALA 26 H -0.21 0.59 -0.06 -0.55 8.40 8.18 2ak7A1 ALA 26 HA 0.09 -0.05 0.38 -0.75 4.34 4.01 2ak7A1 ALA 26 HB3 -0.08 0.01 0.05 -0.04 1.41 1.34 2ak7A1 ASN 27 H -0.05 0.58 -0.28 -0.55 8.53 8.23 2ak7A1 ASN 27 HA -0.02 0.04 0.38 -0.75 4.76 4.41 2ak7A1 ASN 27 HB2 -0.06 0.18 0.13 -0.04 2.88 3.10 2ak7A1 ASN 27 HB3 -0.05 -0.10 0.06 -0.04 2.79 2.66 2ak7A1 ASN 27 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 2ak7A1 ASN 27 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.60 2ak7A1 ARG 28 H -0.15 0.38 -0.60 -0.55 8.46 7.53 2ak7A1 ARG 28 HA -0.22 0.03 0.49 -0.75 4.34 3.88 2ak7A1 ARG 28 HB2 -0.65 0.17 0.07 -0.04 1.90 1.45 2ak7A1 ARG 28 HB3 -0.53 -0.13 0.11 -0.04 1.80 1.21 2ak7A1 ARG 28 HG2 -0.18 -0.05 0.01 -0.04 1.67 1.41 2ak7A1 ARG 28 HG3 -0.18 0.20 0.10 -0.04 1.67 1.74 2ak7A1 ARG 28 HD2 -0.20 -0.07 0.02 -0.04 3.22 2.93 2ak7A1 ARG 28 HD3 -0.13 -0.04 0.00 -0.04 3.22 3.01 2ak7A1 PHE 29 H -0.01 0.65 -0.36 -0.55 8.34 8.07 2ak7A1 PHE 29 HA -0.03 0.08 0.93 -0.75 4.62 4.84 2ak7A1 PHE 29 HB2 -0.06 0.23 0.04 -0.04 3.15 3.33 2ak7A1 PHE 29 HB3 -0.03 -0.32 0.02 -0.04 3.06 2.69 2ak7A1 PHE 29 HD2 -0.07 0.02 0.02 -0.04 7.28 7.21 2ak7A1 PHE 29 HE2 -0.07 -0.01 -0.11 -0.04 7.38 7.15 2ak7A1 PHE 29 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.13 2ak7A1 THR 30 H 0.13 -0.00 0.14 -0.55 8.28 7.99 2ak7A1 THR 30 HA 0.03 0.25 0.56 -0.75 4.39 4.48 2ak7A1 THR 30 HB 0.03 0.02 0.10 -0.04 4.32 4.42 2ak7A1 THR 30 HG23 0.02 0.03 0.02 -0.04 1.22 1.25 2ak7A1 SER 31 H 0.10 -0.10 -0.18 -0.55 8.46 7.74 2ak7A1 SER 31 HA 0.04 0.02 0.41 -0.75 4.49 4.20 2ak7A1 SER 31 HB2 -0.00 0.05 -0.20 -0.04 3.95 3.76 2ak7A1 SER 31 HB3 0.01 0.10 -0.27 -0.04 3.93 3.73 2ak7A1 ASP 32 H 0.04 0.48 0.37 -0.55 8.40 8.74 2ak7A1 ASP 32 HA -0.10 0.15 0.64 -0.75 4.63 4.56 2ak7A1 ASP 32 HB2 0.14 -0.02 0.17 -0.04 2.71 2.97 2ak7A1 ASP 32 HB3 -0.16 -0.02 0.02 -0.04 2.70 2.50 2ak7A1 VAL 33 H -0.37 0.18 0.18 -0.55 8.24 7.69 2ak7A1 VAL 33 HA -0.03 0.33 1.08 -0.75 4.13 4.76 2ak7A1 VAL 33 HB -0.00 -0.05 -0.07 -0.04 2.12 1.96 2ak7A1 VAL 33 HG13 0.15 0.02 -0.08 -0.04 0.97 1.02 2ak7A1 VAL 33 HG23 -0.03 0.03 -0.32 -0.04 0.95 0.59 2ak7A1 PHE 34 H 0.19 0.71 0.39 -0.55 8.34 9.08 2ak7A1 PHE 34 HA 0.03 -0.01 1.11 -0.75 4.62 5.00 2ak7A1 PHE 34 HB2 0.02 -0.05 -0.06 -0.04 3.15 3.01 2ak7A1 PHE 34 HB3 0.01 0.11 0.06 -0.04 3.06 3.20 2ak7A1 PHE 34 HD2 0.02 0.04 -0.33 -0.04 7.28 6.97 2ak7A1 PHE 34 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.19 2ak7A1 PHE 34 HZ 0.01 0.01 -0.09 -0.04 7.32 7.22 2ak7A1 LEU 35 H 0.14 0.51 0.33 -0.55 8.37 8.80 2ak7A1 LEU 35 HA 0.06 0.27 1.00 -0.75 4.35 4.92 2ak7A1 LEU 35 HB2 -0.04 -0.05 0.04 -0.04 1.64 1.55 2ak7A1 LEU 35 HB3 -0.02 0.04 -0.09 -0.04 1.64 1.53 2ak7A1 LEU 35 HG -0.17 -0.03 -0.11 -0.04 1.64 1.30 2ak7A1 LEU 35 HD13 -0.12 0.01 -0.09 -0.04 0.93 0.70 2ak7A1 LEU 35 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2ak7A1 GLU 36 H 0.03 0.56 0.34 -0.55 8.60 8.99 2ak7A1 GLU 36 HA 0.02 0.41 1.17 -0.75 4.29 5.13 2ak7A1 GLU 36 HB2 0.02 -0.04 -0.19 -0.04 2.09 1.84 2ak7A1 GLU 36 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 2ak7A1 GLU 36 HG2 -0.00 -0.14 -0.22 -0.04 2.34 1.94 2ak7A1 GLU 36 HG3 -0.00 0.16 -0.39 -0.04 2.34 2.07 2ak7A1 LYS 37 H 0.00 0.71 0.26 -0.55 8.42 8.83 2ak7A1 LYS 37 HA 0.00 0.03 0.71 -0.75 4.32 4.32 2ak7A1 LYS 37 HB2 -0.00 -0.04 -0.26 -0.04 1.87 1.52 2ak7A1 LYS 37 HB3 -0.00 0.04 0.04 -0.04 1.79 1.83 2ak7A1 LYS 37 HG2 -0.00 0.07 0.27 -0.04 1.46 1.76 2ak7A1 LYS 37 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 2ak7A1 LYS 37 HD2 -0.00 0.04 -0.05 -0.04 1.69 1.63 2ak7A1 LYS 37 HD3 -0.00 -0.13 0.02 -0.04 1.68 1.53 2ak7A1 LYS 37 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 2ak7A1 LYS 37 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 2ak7A1 ASP 38 H -0.00 0.16 0.14 -0.55 8.40 8.15 2ak7A1 ASP 38 HA -0.00 0.02 0.38 -0.75 4.63 4.27 2ak7A1 ASP 38 HB2 -0.00 0.12 -0.02 -0.04 2.71 2.77 2ak7A1 ASP 38 HB3 -0.00 0.02 0.20 -0.04 2.70 2.88 2ak7A1 GLY 39 H -0.01 0.04 -0.14 -0.55 8.43 7.78 2ak7A1 GLY 39 HA2 -0.01 -0.03 0.28 -0.51 4.01 3.74 2ak7A1 GLY 39 HA3 -0.01 0.12 0.43 -0.51 4.01 4.04 2ak7A1 LYS 40 H -0.00 0.44 -0.43 -0.55 8.42 7.87 2ak7A1 LYS 40 HA -0.00 0.17 0.99 -0.75 4.32 4.72 2ak7A1 LYS 40 HB2 -0.00 0.03 0.01 -0.04 1.87 1.87 2ak7A1 LYS 40 HB3 0.00 0.12 0.14 -0.04 1.79 2.00 2ak7A1 LYS 40 HG2 0.00 0.01 -0.06 -0.04 1.46 1.37 2ak7A1 LYS 40 HG3 0.01 -0.04 -0.36 -0.04 1.46 1.02 2ak7A1 LYS 40 HD2 0.00 -0.14 0.16 -0.04 1.69 1.68 2ak7A1 LYS 40 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 2ak7A1 LYS 40 HE2 0.02 0.11 -0.18 -0.04 2.99 2.90 2ak7A1 LYS 40 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 2ak7A1 LYS 41 H 0.00 0.24 0.16 -0.55 8.42 8.27 2ak7A1 LYS 41 HA 0.03 0.33 1.13 -0.75 4.32 5.06 2ak7A1 LYS 41 HB2 -0.03 -0.04 -0.15 -0.04 1.87 1.61 2ak7A1 LYS 41 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2ak7A1 LYS 41 HG2 0.05 -0.02 -0.31 -0.04 1.46 1.14 2ak7A1 LYS 41 HG3 0.07 0.07 -0.09 -0.04 1.46 1.47 2ak7A1 LYS 41 HD2 -0.38 -0.04 -0.16 -0.04 1.69 1.08 2ak7A1 LYS 41 HD3 -0.14 -0.01 -0.14 -0.04 1.68 1.34 2ak7A1 LYS 41 HE2 -0.18 0.01 -0.09 -0.04 2.99 2.69 2ak7A1 LYS 41 HE3 -0.42 -0.01 -0.14 -0.04 2.99 2.37 2ak7A1 VAL 42 H 0.09 0.64 0.35 -0.55 8.24 8.77 2ak7A1 VAL 42 HA 0.09 0.19 0.96 -0.75 4.13 4.61 2ak7A1 VAL 42 HB 0.02 -0.06 -0.18 -0.04 2.12 1.86 2ak7A1 VAL 42 HG13 0.02 0.02 -0.24 -0.04 0.97 0.72 2ak7A1 VAL 42 HG23 -0.00 0.03 -0.17 -0.04 0.95 0.77 2ak7A1 ASN 43 H 0.08 0.16 0.11 -0.55 8.53 8.33 2ak7A1 ASN 43 HA -0.11 0.15 0.68 -0.75 4.76 4.73 2ak7A1 ASN 43 HB2 0.08 0.05 0.13 -0.04 2.88 3.09 2ak7A1 ASN 43 HB3 0.02 -0.02 0.21 -0.04 2.79 2.95 2ak7A1 ASN 43 HD21 -0.04 0.08 0.02 -0.04 7.03 7.05 2ak7A1 ASN 43 HD22 -0.00 0.02 0.03 -0.04 7.74 7.75 2ak7A1 ALA 44 H -0.18 0.57 0.41 -0.55 8.40 8.66 2ak7A1 ALA 44 HA -0.09 0.06 0.38 -0.75 4.34 3.93 2ak7A1 ALA 44 HB3 0.04 -0.02 -0.23 -0.04 1.41 1.16 2ak7A1 LYS 45 H -0.09 0.03 -0.48 -0.55 8.42 7.32 2ak7A1 LYS 45 HA 0.06 0.25 0.71 -0.75 4.32 4.59 2ak7A1 LYS 45 HB2 -0.08 -0.06 0.08 -0.04 1.87 1.77 2ak7A1 LYS 45 HB3 -0.02 0.04 0.08 -0.04 1.79 1.86 2ak7A1 LYS 45 HG2 0.02 0.06 -0.09 -0.04 1.46 1.41 2ak7A1 LYS 45 HG3 -0.05 -0.13 -0.07 -0.04 1.46 1.16 2ak7A1 LYS 45 HD2 -0.05 -0.09 0.02 -0.04 1.69 1.53 2ak7A1 LYS 45 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 2ak7A1 LYS 45 HE2 0.02 -0.03 -0.40 -0.04 2.99 2.53 2ak7A1 LYS 45 HE3 0.00 -0.05 -0.08 -0.04 2.99 2.83 2ak7A1 ILE 47 HA 0.00 0.03 0.16 -0.75 4.18 3.62 2ak7A1 ILE 47 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 2ak7A1 ILE 47 HG12 0.03 0.06 -0.17 -0.04 1.49 1.37 2ak7A1 ILE 47 HG13 0.02 0.04 -0.03 -0.04 1.21 1.20 2ak7A1 ILE 47 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 2ak7A1 ILE 47 HD13 0.02 0.01 0.02 -0.04 0.88 0.88 2ak7A1 MET 48 H 0.00 0.20 0.11 -0.55 8.47 8.23 2ak7A1 MET 48 HA -0.00 0.09 0.37 -0.75 4.52 4.22 2ak7A1 MET 48 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 2ak7A1 MET 48 HB3 0.00 0.04 -0.02 -0.04 2.03 2.01 2ak7A1 MET 48 HG2 0.00 0.01 0.02 -0.04 2.63 2.62 2ak7A1 MET 48 HG3 0.00 0.01 0.06 -0.04 2.56 2.59 2ak7A1 MET 48 HE3 0.00 0.00 0.00 -0.04 2.10 2.07 2ak7A1 GLY 49 H -0.00 0.15 -0.15 -0.55 8.43 7.88 2ak7A1 GLY 49 HA2 0.00 0.08 0.40 -0.51 4.01 3.98 2ak7A1 GLY 49 HA3 0.00 0.04 0.29 -0.51 4.01 3.83 2ak7A1 LEU 50 H -0.03 0.14 -0.26 -0.55 8.37 7.67 2ak7A1 LEU 50 HA -0.07 -0.02 0.26 -0.75 4.35 3.77 2ak7A1 LEU 50 HB2 -0.10 0.02 0.06 -0.04 1.64 1.59 2ak7A1 LEU 50 HB3 -0.07 0.14 0.06 -0.04 1.64 1.73 2ak7A1 LEU 50 HG -0.19 -0.03 -0.14 -0.04 1.64 1.25 2ak7A1 LEU 50 HD13 -0.36 -0.02 -0.03 -0.04 0.93 0.48 2ak7A1 LEU 50 HD23 -0.34 0.03 0.02 -0.04 0.89 0.56 2ak7A1 MET 51 H -0.02 0.56 -0.24 -0.55 8.47 8.22 2ak7A1 MET 51 HA -0.03 -0.03 0.39 -0.75 4.52 4.11 2ak7A1 MET 51 HB2 -0.01 0.03 0.03 -0.04 2.15 2.17 2ak7A1 MET 51 HB3 -0.01 -0.03 -0.01 -0.04 2.03 1.94 2ak7A1 MET 51 HG2 -0.01 0.19 -0.17 -0.04 2.63 2.60 2ak7A1 MET 51 HG3 -0.01 0.09 -0.06 -0.04 2.56 2.54 2ak7A1 MET 51 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 2ak7A1 SER 52 H -0.01 0.33 -0.56 -0.55 8.46 7.67 2ak7A1 SER 52 HA -0.01 0.05 0.44 -0.75 4.49 4.23 2ak7A1 SER 52 HB2 -0.00 -0.10 0.06 -0.04 3.95 3.87 2ak7A1 SER 52 HB3 -0.00 0.03 0.08 -0.04 3.93 4.00 2ak7A1 LEU 53 H -0.02 0.31 -0.29 -0.55 8.37 7.82 2ak7A1 LEU 53 HA -0.01 -0.01 0.42 -0.75 4.35 4.00 2ak7A1 LEU 53 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.56 2ak7A1 LEU 53 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 2ak7A1 LEU 53 HG -0.01 0.10 -0.28 -0.04 1.64 1.41 2ak7A1 LEU 53 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 2ak7A1 LEU 53 HD23 -0.02 -0.03 -0.27 -0.04 0.89 0.53 2ak7A1 ALA 54 H -0.01 0.07 0.15 -0.55 8.40 8.07 2ak7A1 ALA 54 HA -0.01 0.32 0.57 -0.75 4.34 4.46 2ak7A1 ALA 54 HB3 -0.00 -0.03 0.14 -0.04 1.41 1.48 2ak7A1 VAL 55 H -0.01 0.61 0.39 -0.55 8.24 8.68 2ak7A1 VAL 55 HA -0.01 0.12 0.81 -0.75 4.13 4.29 2ak7A1 VAL 55 HB -0.02 -0.05 -0.07 -0.04 2.12 1.94 2ak7A1 VAL 55 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.61 2ak7A1 VAL 55 HG23 -0.02 -0.01 -0.44 -0.04 0.95 0.44 2ak7A1 SER 56 H -0.01 0.23 0.10 -0.55 8.46 8.24 2ak7A1 SER 56 HA -0.01 0.15 0.76 -0.75 4.49 4.64 2ak7A1 SER 56 HB2 -0.01 -0.03 -0.02 -0.04 3.95 3.86 2ak7A1 SER 56 HB3 -0.01 0.06 0.01 -0.04 3.93 3.96 2ak7A1 THR 57 H -0.01 0.12 0.09 -0.55 8.28 7.94 2ak7A1 THR 57 HA -0.01 0.05 0.43 -0.75 4.39 4.10 2ak7A1 THR 57 HB -0.01 -0.01 0.12 -0.04 4.32 4.39 2ak7A1 THR 57 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 2ak7A1 GLY 58 H -0.01 0.18 0.20 -0.55 8.43 8.25 2ak7A1 GLY 58 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 2ak7A1 GLY 58 HA3 -0.01 0.13 0.68 -0.51 4.01 4.31 2ak7A1 THR 59 H -0.01 0.42 -0.15 -0.55 8.28 7.99 2ak7A1 THR 59 HA -0.00 0.11 0.65 -0.75 4.39 4.39 2ak7A1 THR 59 HB -0.00 -0.01 0.04 -0.04 4.32 4.30 2ak7A1 THR 59 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 2ak7A1 GLU 60 H -0.00 0.10 0.19 -0.55 8.60 8.33 2ak7A1 GLU 60 HA 0.00 0.17 0.81 -0.75 4.29 4.52 2ak7A1 GLU 60 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 2ak7A1 GLU 60 HB3 0.00 0.03 0.03 -0.04 1.99 2.02 2ak7A1 GLU 60 HG2 0.00 0.01 0.01 -0.04 2.34 2.31 2ak7A1 GLU 60 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 2ak7A1 VAL 61 H 0.01 0.29 0.25 -0.55 8.24 8.23 2ak7A1 VAL 61 HA 0.00 0.17 0.82 -0.75 4.13 4.37 2ak7A1 VAL 61 HB 0.00 -0.00 0.01 -0.04 2.12 2.10 2ak7A1 VAL 61 HG13 -0.01 0.01 -0.30 -0.04 0.97 0.63 2ak7A1 VAL 61 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.73 2ak7A1 THR 62 H 0.02 0.76 0.36 -0.55 8.28 8.86 2ak7A1 THR 62 HA 0.02 0.18 1.07 -0.75 4.39 4.91 2ak7A1 THR 62 HB 0.02 -0.05 0.15 -0.04 4.32 4.39 2ak7A1 THR 62 HG23 0.02 0.00 -0.15 -0.04 1.22 1.06 2ak7A1 LEU 63 H 0.04 0.19 0.17 -0.55 8.37 8.23 2ak7A1 LEU 63 HA 0.09 0.20 0.84 -0.75 4.35 4.72 2ak7A1 LEU 63 HB2 0.09 0.02 0.03 -0.04 1.64 1.75 2ak7A1 LEU 63 HB3 0.06 -0.02 0.13 -0.04 1.64 1.77 2ak7A1 LEU 63 HG 0.08 -0.04 -0.24 -0.04 1.64 1.40 2ak7A1 LEU 63 HD13 0.25 0.04 -0.01 -0.04 0.93 1.17 2ak7A1 LEU 63 HD23 0.10 0.00 -0.13 -0.04 0.89 0.82 2ak7A1 ILE 64 H 0.13 0.71 0.37 -0.55 8.25 8.91 2ak7A1 ILE 64 HA 0.07 0.17 0.96 -0.75 4.18 4.64 2ak7A1 ILE 64 HB 0.24 -0.08 0.00 -0.04 1.89 2.01 2ak7A1 ILE 64 HG12 0.04 0.06 -0.23 -0.04 1.49 1.32 2ak7A1 ILE 64 HG13 0.07 0.01 -0.67 -0.04 1.21 0.58 2ak7A1 ILE 64 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.79 2ak7A1 ILE 64 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 2ak7A1 ALA 65 H 0.06 0.27 0.17 -0.55 8.40 8.36 2ak7A1 ALA 65 HA 0.07 0.37 0.97 -0.75 4.34 5.00 2ak7A1 ALA 65 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 2ak7A1 GLN 66 H 0.08 0.70 0.22 -0.55 8.47 8.92 2ak7A1 GLN 66 HA 0.04 0.10 0.79 -0.75 4.36 4.53 2ak7A1 GLN 66 HB2 0.07 0.00 0.01 -0.04 2.15 2.19 2ak7A1 GLN 66 HB3 0.07 0.09 -0.02 -0.04 2.02 2.12 2ak7A1 GLN 66 HG2 0.27 0.03 -0.13 -0.04 2.40 2.52 2ak7A1 GLN 66 HG3 0.21 -0.03 0.03 -0.04 2.39 2.55 2ak7A1 GLN 66 HE21 -0.05 0.02 -0.08 -0.04 6.97 6.82 2ak7A1 GLN 66 HE22 0.14 -0.01 -0.06 -0.04 7.69 7.72 2ak7A1 GLY 67 H 0.03 0.34 0.22 -0.55 8.43 8.46 2ak7A1 GLY 67 HA2 0.03 0.14 0.32 -0.51 4.01 3.99 2ak7A1 GLY 67 HA3 0.03 0.09 0.64 -0.51 4.01 4.27 2ak7A1 GLU 68 H 0.03 0.23 0.12 -0.55 8.60 8.43 2ak7A1 GLU 68 HA 0.02 0.13 0.43 -0.75 4.29 4.12 2ak7A1 GLU 68 HB2 0.02 0.05 0.15 -0.04 2.09 2.28 2ak7A1 GLU 68 HB3 0.03 -0.03 0.12 -0.04 1.99 2.07 2ak7A1 GLU 68 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 2ak7A1 GLU 68 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2ak7A1 ASP 69 H 0.05 0.05 -0.14 -0.55 8.40 7.81 2ak7A1 ASP 69 HA 0.03 0.27 0.87 -0.75 4.63 5.04 2ak7A1 ASP 69 HB2 0.17 0.02 0.20 -0.04 2.71 3.06 2ak7A1 ASP 69 HB3 0.10 0.11 0.06 -0.04 2.70 2.93 2ak7A1 GLU 70 H -0.00 0.47 -0.54 -0.55 8.60 7.98 2ak7A1 GLU 70 HA -0.08 0.03 0.16 -0.75 4.29 3.65 2ak7A1 GLU 70 HB2 -0.01 0.14 -0.25 -0.04 2.09 1.93 2ak7A1 GLU 70 HB3 0.00 -0.15 -0.11 -0.04 1.99 1.70 2ak7A1 GLU 70 HG2 -0.00 0.12 0.07 -0.04 2.34 2.48 2ak7A1 GLU 70 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.22 2ak7A1 GLN 71 H -0.03 0.17 -0.18 -0.55 8.47 7.88 2ak7A1 GLN 71 HA -0.05 0.10 0.40 -0.75 4.36 4.06 2ak7A1 GLN 71 HB2 -0.02 0.03 0.09 -0.04 2.15 2.22 2ak7A1 GLN 71 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2ak7A1 GLN 71 HG2 -0.01 0.03 -0.01 -0.04 2.40 2.38 2ak7A1 GLN 71 HG3 -0.02 0.01 -0.15 -0.04 2.39 2.19 2ak7A1 GLN 71 HE21 -0.02 0.03 0.01 -0.04 6.97 6.96 2ak7A1 GLN 71 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2ak7A1 GLU 72 H -0.06 0.10 -0.20 -0.55 8.60 7.90 2ak7A1 GLU 72 HA -0.06 0.07 0.41 -0.75 4.29 3.96 2ak7A1 GLU 72 HB2 0.03 0.08 0.10 -0.04 2.09 2.26 2ak7A1 GLU 72 HB3 0.11 0.04 0.03 -0.04 1.99 2.14 2ak7A1 GLU 72 HG2 0.07 0.05 0.03 -0.04 2.34 2.46 2ak7A1 GLU 72 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 2ak7A1 ALA 73 H -0.40 0.49 -0.16 -0.55 8.40 7.78 2ak7A1 ALA 73 HA -1.91 0.08 0.36 -0.75 4.34 2.12 2ak7A1 ALA 73 HB3 -0.53 0.00 -0.02 -0.04 1.41 0.81 2ak7A1 LEU 74 H -0.20 0.67 -0.10 -0.55 8.37 8.18 2ak7A1 LEU 74 HA -0.08 0.00 0.29 -0.75 4.35 3.81 2ak7A1 LEU 74 HB2 -0.05 0.01 0.08 -0.04 1.64 1.64 2ak7A1 LEU 74 HB3 -0.06 0.10 0.13 -0.04 1.64 1.76 2ak7A1 LEU 74 HG -0.01 -0.02 -0.18 -0.04 1.64 1.38 2ak7A1 LEU 74 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 2ak7A1 LEU 74 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2ak7A1 GLU 75 H -0.11 0.46 -0.21 -0.55 8.60 8.19 2ak7A1 GLU 75 HA -0.03 0.02 0.42 -0.75 4.29 3.95 2ak7A1 GLU 75 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 2ak7A1 GLU 75 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 2ak7A1 GLU 75 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 2ak7A1 GLU 75 HG3 -0.04 0.19 0.11 -0.04 2.34 2.56 2ak7A1 LYS 76 H -0.14 0.51 -0.14 -0.55 8.42 8.10 2ak7A1 LYS 76 HA 0.02 0.03 0.47 -0.75 4.32 4.08 2ak7A1 LYS 76 HB2 0.10 0.03 0.11 -0.04 1.87 2.07 2ak7A1 LYS 76 HB3 -0.06 0.09 0.12 -0.04 1.79 1.89 2ak7A1 LYS 76 HG2 0.25 0.04 -0.03 -0.04 1.46 1.68 2ak7A1 LYS 76 HG3 0.05 -0.03 -0.17 -0.04 1.46 1.28 2ak7A1 LYS 76 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 2ak7A1 LYS 76 HD3 0.06 -0.05 0.09 -0.04 1.68 1.73 2ak7A1 LYS 76 HE2 0.10 0.00 0.01 -0.04 2.99 3.06 2ak7A1 LYS 76 HE3 0.13 0.02 0.00 -0.04 2.99 3.10 2ak7A1 LEU 77 H -0.14 0.66 -0.08 -0.55 8.37 8.26 2ak7A1 LEU 77 HA -0.10 0.04 0.47 -0.75 4.35 4.00 2ak7A1 LEU 77 HB2 -0.08 0.06 0.05 -0.04 1.64 1.63 2ak7A1 LEU 77 HB3 -0.13 -0.05 -0.01 -0.04 1.64 1.40 2ak7A1 LEU 77 HG -0.26 0.09 0.00 -0.04 1.64 1.43 2ak7A1 LEU 77 HD13 -0.17 -0.02 -0.13 -0.04 0.93 0.57 2ak7A1 LEU 77 HD23 -0.88 -0.01 -0.09 -0.04 0.89 -0.13 2ak7A1 ALA 78 H 0.00 0.69 -0.14 -0.55 8.40 8.41 2ak7A1 ALA 78 HA 0.08 -0.00 0.44 -0.75 4.34 4.11 2ak7A1 ALA 78 HB3 0.02 0.01 0.08 -0.04 1.41 1.49 2ak7A1 ALA 79 H 0.04 0.47 -0.29 -0.55 8.40 8.06 2ak7A1 ALA 79 HA 0.03 0.04 0.28 -0.75 4.34 3.93 2ak7A1 ALA 79 HB3 0.04 0.08 -0.02 -0.04 1.41 1.46 2ak7A1 TYR 80 H 0.16 0.43 -0.27 -0.55 8.29 8.06 2ak7A1 TYR 80 HA 0.02 -0.03 0.38 -0.75 4.56 4.18 2ak7A1 TYR 80 HB2 -0.03 0.03 0.10 -0.04 3.06 3.13 2ak7A1 TYR 80 HB3 -0.02 0.10 0.18 -0.04 2.98 3.20 2ak7A1 TYR 80 HD2 0.18 0.01 -0.06 -0.04 7.15 7.24 2ak7A1 TYR 80 HE2 0.17 0.00 -0.04 -0.04 6.85 6.94 2ak7A1 VAL 81 H 0.20 0.63 -0.09 -0.55 8.24 8.42 2ak7A1 VAL 81 HA -0.03 0.01 0.41 -0.75 4.13 3.76 2ak7A1 VAL 81 HB 0.12 0.08 0.13 -0.04 2.12 2.41 2ak7A1 VAL 81 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2ak7A1 VAL 81 HG23 0.40 0.02 0.03 -0.04 0.95 1.36 2ak7A1 GLN 82 H 0.01 0.46 -0.31 -0.55 8.47 8.09 2ak7A1 GLN 82 HA -0.02 0.11 0.66 -0.75 4.36 4.36 2ak7A1 GLN 82 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 2ak7A1 GLN 82 HB3 -0.00 -0.05 0.12 -0.04 2.02 2.05 2ak7A1 GLN 82 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.27 2ak7A1 GLN 82 HG3 0.03 0.25 0.06 -0.04 2.39 2.69 2ak7A1 GLN 82 HE21 0.01 -0.06 -0.05 -0.04 6.97 6.83 2ak7A1 GLN 82 HE22 0.02 0.09 -0.17 -0.04 7.69 7.60 2ak7A1 GLU 83 H -0.11 0.33 -0.64 -0.55 8.60 7.63 2ak7A1 GLU 83 HA -0.10 0.00 0.35 -0.75 4.29 3.79 2ak7A1 GLU 83 HB2 -0.04 0.11 0.01 -0.04 2.09 2.12 2ak7A1 GLU 83 HB3 -0.05 -0.08 0.19 -0.04 1.99 2.01 2ak7A1 GLU 83 HG2 -0.17 0.10 0.04 -0.04 2.34 2.27 2ak7A1 GLU 83 HG3 -0.09 0.05 -0.18 -0.04 2.34 2.08 2ak7A1 GLU 84 H -0.01 0.77 -0.09 -0.55 8.60 8.72 2ak7A1 GLU 84 HA -0.00 0.17 0.74 -0.75 4.29 4.44 2ak7A1 GLU 84 HB2 0.01 -0.05 0.04 -0.04 2.09 2.05 2ak7A1 GLU 84 HB3 0.01 -0.07 0.14 -0.04 1.99 2.02 2ak7A1 GLU 84 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2ak7A1 GLU 84 HG3 -0.01 0.32 -0.44 -0.04 2.34 2.17 2ak7A1 VAL 85 H 0.01 0.09 -0.19 -0.55 8.24 7.60 2ak7A1 VAL 85 HA 0.05 0.00 0.36 -0.75 4.13 3.78 2ak7A1 VAL 85 HB 0.04 -0.01 -0.00 -0.04 2.12 2.11 2ak7A1 VAL 85 HG13 0.06 0.06 -0.11 -0.04 0.97 0.94 2ak7A1 VAL 85 HG23 0.11 -0.00 -0.08 -0.04 0.95 0.94 2ak7A1 LEU 86 H 0.03 0.07 0.06 -0.55 8.37 7.99 2ak7A1 LEU 86 HA 0.02 0.24 0.52 -0.75 4.35 4.38 2ak7A1 LEU 86 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 2ak7A1 LEU 86 HB3 0.01 0.01 0.06 -0.04 1.64 1.67 2ak7A1 LEU 86 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2ak7A1 LEU 86 HD13 0.01 0.03 -0.12 -0.04 0.93 0.81 2ak7A1 LEU 86 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90