============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 11.682 176.166 4.524 -99.200 -91.000 TYR 16 0.840 7.495 183.737 7.520 -99.200 -91.000 HIS 32 0.900 20.064 193.727 -11.982 -99.200 -91.000 PHE 34 1.000 16.558 184.619 -16.201 -99.200 -91.000 PHE 54 1.000 19.665 174.676 -21.980 -99.200 -91.000 TRP 62 1.040 17.371 180.112 -14.466 -99.200 -91.000 TRP6 62 1.020 19.039 181.324 -15.655 -99.200 -91.000 PHE 74 1.000 21.190 184.509 3.537 -99.200 -91.000 TYR 92 0.840 26.688 190.517 -14.017 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a6eE1 ALA 2 HA -0.00 -0.04 0.12 -0.75 4.34 3.67 2a6eE1 ALA 2 HB3 0.00 -0.05 0.08 -0.04 1.41 1.40 2a6eE1 GLU 3 H -0.02 0.03 0.08 -0.55 8.60 8.14 2a6eE1 GLU 3 HA -0.02 0.23 0.76 -0.75 4.29 4.51 2a6eE1 GLU 3 HB2 -0.06 -0.08 0.06 -0.04 2.09 1.96 2a6eE1 GLU 3 HB3 -0.05 0.09 0.02 -0.04 1.99 2.01 2a6eE1 GLU 3 HG2 -0.02 -0.05 -0.08 -0.04 2.34 2.14 2a6eE1 GLU 3 HG3 -0.04 -0.02 -0.02 -0.04 2.34 2.21 2a6eE1 PRO 4 HA -0.02 -0.02 0.41 -0.51 4.44 4.30 2a6eE1 PRO 4 HB2 -0.03 0.03 0.03 -0.04 2.28 2.27 2a6eE1 PRO 4 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 2a6eE1 PRO 4 HG2 -0.01 0.06 0.07 -0.04 2.03 2.12 2a6eE1 PRO 4 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 2a6eE1 PRO 4 HD2 -0.02 0.06 0.18 -0.04 3.68 3.86 2a6eE1 PRO 4 HD3 -0.01 0.22 0.23 -0.04 3.65 4.05 2a6eE1 GLY 5 H -0.02 0.15 0.17 -0.55 8.43 8.18 2a6eE1 GLY 5 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 2a6eE1 GLY 5 HA3 -0.03 0.11 0.36 -0.51 4.01 3.94 2a6eE1 ILE 6 H -0.05 0.31 -0.25 -0.55 8.25 7.72 2a6eE1 ILE 6 HA -0.22 0.13 0.40 -0.75 4.18 3.73 2a6eE1 ILE 6 HB -0.15 0.05 0.01 -0.04 1.89 1.76 2a6eE1 ILE 6 HG12 -0.10 0.01 -0.04 -0.04 1.49 1.31 2a6eE1 ILE 6 HG13 -0.31 -0.02 -0.29 -0.04 1.21 0.55 2a6eE1 ILE 6 HG23 -0.01 0.04 0.03 -0.04 0.93 0.95 2a6eE1 ILE 6 HD13 -0.85 -0.01 0.03 -0.04 0.88 0.01 2a6eE1 ASP 7 H 0.01 0.07 -0.20 -0.55 8.40 7.73 2a6eE1 ASP 7 HA 0.24 0.09 0.44 -0.75 4.63 4.66 2a6eE1 ASP 7 HB2 0.06 0.08 -0.09 -0.04 2.71 2.73 2a6eE1 ASP 7 HB3 0.09 0.05 0.05 -0.04 2.70 2.85 2a6eE1 LYS 8 H 0.01 -0.00 -0.17 -0.55 8.42 7.71 2a6eE1 LYS 8 HA 0.02 0.05 0.34 -0.75 4.32 3.97 2a6eE1 LYS 8 HB2 -0.02 0.19 0.14 -0.04 1.87 2.13 2a6eE1 LYS 8 HB3 -0.01 0.10 0.04 -0.04 1.79 1.88 2a6eE1 LYS 8 HG2 0.01 0.01 0.05 -0.04 1.46 1.49 2a6eE1 LYS 8 HG3 -0.00 -0.18 0.10 -0.04 1.46 1.34 2a6eE1 LYS 8 HD2 -0.02 0.10 0.05 -0.04 1.69 1.78 2a6eE1 LYS 8 HD3 -0.00 0.05 0.03 -0.04 1.68 1.71 2a6eE1 LYS 8 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 2a6eE1 LYS 8 HE3 -0.01 -0.16 0.10 -0.04 2.99 2.88 2a6eE1 LEU 9 H -0.07 0.48 -0.29 -0.55 8.37 7.95 2a6eE1 LEU 9 HA -0.07 0.09 0.32 -0.75 4.35 3.93 2a6eE1 LEU 9 HB2 -0.25 0.06 0.16 -0.04 1.64 1.57 2a6eE1 LEU 9 HB3 -0.22 -0.08 -0.07 -0.04 1.64 1.23 2a6eE1 LEU 9 HG -0.10 0.05 -0.02 -0.04 1.64 1.53 2a6eE1 LEU 9 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.59 2a6eE1 LEU 9 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.66 2a6eE1 PHE 10 H -0.07 0.62 -0.01 -0.55 8.34 8.33 2a6eE1 PHE 10 HA -0.03 -0.09 0.38 -0.75 4.62 4.13 2a6eE1 PHE 10 HB2 -0.01 0.12 0.28 -0.04 3.15 3.49 2a6eE1 PHE 10 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.97 2a6eE1 PHE 10 HD2 -0.03 -0.04 -0.01 -0.04 7.28 7.17 2a6eE1 PHE 10 HE2 -0.07 -0.05 -0.02 -0.04 7.38 7.21 2a6eE1 PHE 10 HZ -0.07 -0.02 -0.02 -0.04 7.32 7.16 2a6eE1 GLY 11 H 0.14 0.60 -0.32 -0.55 8.43 8.29 2a6eE1 GLY 11 HA2 0.08 -0.02 0.36 -0.51 4.01 3.92 2a6eE1 GLY 11 HA3 0.07 -0.01 0.27 -0.51 4.01 3.82 2a6eE1 MET 12 H 0.04 0.43 -0.24 -0.55 8.47 8.15 2a6eE1 MET 12 HA 0.08 0.02 0.49 -0.75 4.52 4.36 2a6eE1 MET 12 HB2 -0.03 0.10 0.19 -0.04 2.15 2.37 2a6eE1 MET 12 HB3 -0.03 -0.10 0.06 -0.04 2.03 1.92 2a6eE1 MET 12 HG2 0.03 -0.03 -0.01 -0.04 2.63 2.57 2a6eE1 MET 12 HG3 -0.00 0.05 -0.01 -0.04 2.56 2.56 2a6eE1 MET 12 HE3 0.09 -0.02 0.05 -0.04 2.10 2.19 2a6eE1 VAL 13 H 0.10 0.44 -0.42 -0.55 8.24 7.81 2a6eE1 VAL 13 HA 0.38 0.20 1.04 -0.75 4.13 4.99 2a6eE1 VAL 13 HB 0.18 -0.27 0.08 -0.04 2.12 2.06 2a6eE1 VAL 13 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 2a6eE1 VAL 13 HG23 0.12 0.04 -0.03 -0.04 0.95 1.04 2a6eE1 ASP 14 H 0.23 0.06 0.16 -0.55 8.40 8.31 2a6eE1 ASP 14 HA 0.09 0.21 0.63 -0.75 4.63 4.80 2a6eE1 ASP 14 HB2 0.06 -0.02 0.03 -0.04 2.71 2.74 2a6eE1 ASP 14 HB3 0.06 0.07 0.09 -0.04 2.70 2.87 2a6eE1 SER 15 H 0.15 0.08 0.04 -0.55 8.46 8.19 2a6eE1 SER 15 HA 0.10 0.28 0.89 -0.75 4.49 5.00 2a6eE1 SER 15 HB2 0.10 0.15 0.01 -0.04 3.95 4.16 2a6eE1 SER 15 HB3 0.12 0.00 -0.00 -0.04 3.93 4.01 2a6eE1 LYS 16 H 0.12 0.25 0.12 -0.55 8.42 8.35 2a6eE1 LYS 16 HA 0.20 0.16 0.43 -0.75 4.32 4.36 2a6eE1 LYS 16 HB2 -0.15 0.11 0.13 -0.04 1.87 1.91 2a6eE1 LYS 16 HB3 0.11 -0.05 0.19 -0.04 1.79 2.01 2a6eE1 LYS 16 HG2 -0.65 -0.02 -0.24 -0.04 1.46 0.50 2a6eE1 LYS 16 HG3 0.10 0.02 -0.05 -0.04 1.46 1.48 2a6eE1 LYS 16 HD2 -0.24 0.04 0.01 -0.04 1.69 1.46 2a6eE1 LYS 16 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.59 2a6eE1 LYS 16 HE2 -0.39 -0.01 -0.03 -0.04 2.99 2.51 2a6eE1 LYS 16 HE3 -0.07 -0.00 -0.04 -0.04 2.99 2.84 2a6eE1 TYR 17 H 0.50 0.14 -0.08 -0.55 8.29 8.30 2a6eE1 TYR 17 HA 0.07 0.08 0.30 -0.75 4.56 4.26 2a6eE1 TYR 17 HB2 0.04 0.01 -0.01 -0.04 3.06 3.06 2a6eE1 TYR 17 HB3 0.04 0.05 0.06 -0.04 2.98 3.09 2a6eE1 TYR 17 HD2 0.03 -0.05 0.06 -0.04 7.15 7.15 2a6eE1 TYR 17 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 2a6eE1 ARG 18 H 0.17 0.25 -0.80 -0.55 8.46 7.53 2a6eE1 ARG 18 HA 0.13 0.10 0.59 -0.75 4.34 4.41 2a6eE1 ARG 18 HB2 0.16 -0.03 0.06 -0.04 1.90 2.05 2a6eE1 ARG 18 HB3 0.17 0.22 0.19 -0.04 1.80 2.34 2a6eE1 ARG 18 HG2 0.29 0.06 -0.22 -0.04 1.67 1.76 2a6eE1 ARG 18 HG3 0.23 -0.04 -0.03 -0.04 1.67 1.79 2a6eE1 ARG 18 HD2 0.35 -0.12 0.04 -0.04 3.22 3.45 2a6eE1 ARG 18 HD3 0.41 0.07 -0.07 -0.04 3.22 3.59 2a6eE1 LEU 19 H 0.07 0.44 0.06 -0.55 8.37 8.39 2a6eE1 LEU 19 HA -0.13 0.03 0.36 -0.75 4.35 3.85 2a6eE1 LEU 19 HB2 -0.01 0.08 0.08 -0.04 1.64 1.75 2a6eE1 LEU 19 HB3 0.03 0.21 0.18 -0.04 1.64 2.01 2a6eE1 LEU 19 HG -0.17 -0.05 -0.21 -0.04 1.64 1.17 2a6eE1 LEU 19 HD13 -0.18 0.00 -0.04 -0.04 0.93 0.67 2a6eE1 LEU 19 HD23 -0.27 0.03 -0.21 -0.04 0.89 0.40 2a6eE1 THR 20 H -0.00 0.22 -0.48 -0.55 8.28 7.48 2a6eE1 THR 20 HA -0.04 0.03 0.38 -0.75 4.39 4.00 2a6eE1 THR 20 HB -0.03 0.02 0.04 -0.04 4.32 4.31 2a6eE1 THR 20 HG23 0.03 0.00 -0.16 -0.04 1.22 1.04 2a6eE1 VAL 21 H 0.04 0.34 -0.17 -0.55 8.24 7.91 2a6eE1 VAL 21 HA 0.03 0.02 0.42 -0.75 4.13 3.85 2a6eE1 VAL 21 HB 0.08 0.07 0.12 -0.04 2.12 2.34 2a6eE1 VAL 21 HG13 0.05 -0.01 0.01 -0.04 0.97 0.97 2a6eE1 VAL 21 HG23 0.08 0.06 0.17 -0.04 0.95 1.22 2a6eE1 VAL 22 H 0.01 0.53 -0.12 -0.55 8.24 8.11 2a6eE1 VAL 22 HA 0.04 0.03 0.37 -0.75 4.13 3.81 2a6eE1 VAL 22 HB -0.15 0.06 0.13 -0.04 2.12 2.13 2a6eE1 VAL 22 HG13 -0.12 0.00 -0.15 -0.04 0.97 0.67 2a6eE1 VAL 22 HG23 -0.09 0.08 -0.04 -0.04 0.95 0.85 2a6eE1 VAL 23 H -0.06 0.53 -0.04 -0.55 8.24 8.12 2a6eE1 VAL 23 HA -0.03 0.00 0.30 -0.75 4.13 3.64 2a6eE1 VAL 23 HB -0.04 0.08 0.10 -0.04 2.12 2.22 2a6eE1 VAL 23 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.78 2a6eE1 VAL 23 HG23 -0.09 0.09 0.04 -0.04 0.95 0.95 2a6eE1 ALA 24 H -0.01 0.52 -0.29 -0.55 8.40 8.08 2a6eE1 ALA 24 HA -0.00 -0.05 0.44 -0.75 4.34 3.97 2a6eE1 ALA 24 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2a6eE1 LYS 25 H 0.01 0.69 -0.02 -0.55 8.42 8.55 2a6eE1 LYS 25 HA 0.01 0.01 0.61 -0.75 4.32 4.20 2a6eE1 LYS 25 HB2 0.03 0.19 0.23 -0.04 1.87 2.28 2a6eE1 LYS 25 HB3 0.03 -0.05 0.02 -0.04 1.79 1.76 2a6eE1 LYS 25 HG2 0.03 -0.05 0.08 -0.04 1.46 1.47 2a6eE1 LYS 25 HG3 0.03 0.04 0.07 -0.04 1.46 1.55 2a6eE1 LYS 25 HD2 0.04 0.00 0.01 -0.04 1.69 1.70 2a6eE1 LYS 25 HD3 0.04 -0.01 0.03 -0.04 1.68 1.69 2a6eE1 LYS 25 HE2 0.03 -0.01 0.03 -0.04 2.99 2.99 2a6eE1 LYS 25 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2a6eE1 ARG 26 H 0.01 0.70 -0.05 -0.55 8.46 8.57 2a6eE1 ARG 26 HA 0.00 0.06 0.48 -0.75 4.34 4.12 2a6eE1 ARG 26 HB2 0.00 0.00 0.02 -0.04 1.90 1.89 2a6eE1 ARG 26 HB3 0.00 0.05 0.11 -0.04 1.80 1.92 2a6eE1 ARG 26 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 2a6eE1 ARG 26 HG3 0.01 -0.02 -0.24 -0.04 1.67 1.38 2a6eE1 ARG 26 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2a6eE1 ARG 26 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 2a6eE1 ALA 27 H 0.00 0.62 -0.11 -0.55 8.40 8.36 2a6eE1 ALA 27 HA 0.03 0.03 0.32 -0.75 4.34 3.97 2a6eE1 ALA 27 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 2a6eE1 GLN 28 H -0.01 0.36 -0.37 -0.55 8.47 7.90 2a6eE1 GLN 28 HA -0.03 -0.00 0.42 -0.75 4.36 3.99 2a6eE1 GLN 28 HB2 -0.01 0.17 0.28 -0.04 2.15 2.56 2a6eE1 GLN 28 HB3 -0.01 0.08 0.20 -0.04 2.02 2.24 2a6eE1 GLN 28 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.33 2a6eE1 GLN 28 HG3 -0.01 -0.04 0.08 -0.04 2.39 2.37 2a6eE1 GLN 28 HE21 0.01 -0.03 0.01 -0.04 6.97 6.92 2a6eE1 GLN 28 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 2a6eE1 GLN 29 H -0.07 0.49 -0.05 -0.55 8.47 8.29 2a6eE1 GLN 29 HA -0.74 -0.06 0.39 -0.75 4.36 3.20 2a6eE1 GLN 29 HB2 -0.09 0.04 -0.03 -0.04 2.15 2.03 2a6eE1 GLN 29 HB3 0.18 -0.06 0.10 -0.04 2.02 2.19 2a6eE1 GLN 29 HG2 -0.00 0.37 0.28 -0.04 2.40 3.01 2a6eE1 GLN 29 HG3 -0.06 0.39 0.22 -0.04 2.39 2.90 2a6eE1 GLN 29 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.87 2a6eE1 GLN 29 HE22 0.09 -0.00 -0.04 -0.04 7.69 7.70 2a6eE1 LEU 30 H -0.11 0.41 -0.35 -0.55 8.37 7.77 2a6eE1 LEU 30 HA -0.17 0.09 0.31 -0.75 4.35 3.83 2a6eE1 LEU 30 HB2 -0.03 0.03 0.16 -0.04 1.64 1.76 2a6eE1 LEU 30 HB3 0.01 -0.04 -0.05 -0.04 1.64 1.52 2a6eE1 LEU 30 HG -0.51 0.08 -0.05 -0.04 1.64 1.11 2a6eE1 LEU 30 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 2a6eE1 LEU 30 HD23 0.06 -0.06 -0.05 -0.04 0.89 0.81 2a6eE1 LEU 31 H -0.02 0.36 -0.34 -0.55 8.37 7.81 2a6eE1 LEU 31 HA 0.18 0.08 0.48 -0.75 4.35 4.33 2a6eE1 LEU 31 HB2 -0.06 -0.04 -0.03 -0.04 1.64 1.47 2a6eE1 LEU 31 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 2a6eE1 LEU 31 HG -0.04 0.37 0.31 -0.04 1.64 2.24 2a6eE1 LEU 31 HD13 -0.05 -0.06 0.07 -0.04 0.93 0.85 2a6eE1 LEU 31 HD23 -0.05 -0.07 0.01 -0.04 0.89 0.74 2a6eE1 ARG 32 H -0.15 0.49 0.09 -0.55 8.46 8.33 2a6eE1 ARG 32 HA -0.01 0.01 0.34 -0.75 4.34 3.93 2a6eE1 ARG 32 HB2 -0.15 0.10 0.13 -0.04 1.90 1.93 2a6eE1 ARG 32 HB3 0.14 0.01 -0.02 -0.04 1.80 1.89 2a6eE1 ARG 32 HG2 0.04 -0.05 0.00 -0.04 1.67 1.62 2a6eE1 ARG 32 HG3 0.05 -0.00 0.03 -0.04 1.67 1.70 2a6eE1 ARG 32 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2a6eE1 ARG 32 HD3 -0.03 0.06 0.05 -0.04 3.22 3.26 2a6eE1 HIS 33 H -0.54 0.40 -0.09 -0.55 8.41 7.64 2a6eE1 HIS 33 HA 0.03 0.02 0.40 -0.75 4.63 4.33 2a6eE1 HIS 33 HB2 -0.04 0.10 -0.02 -0.04 3.26 3.27 2a6eE1 HIS 33 HB3 0.02 0.01 0.08 -0.04 3.20 3.26 2a6eE1 HIS 33 HD2 -0.16 0.02 -0.04 -0.04 6.97 6.74 2a6eE1 HIS 33 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.63 2a6eE1 GLY 34 H 0.06 0.29 -0.92 -0.55 8.43 7.30 2a6eE1 GLY 34 HA2 0.10 -0.08 0.25 -0.51 4.01 3.76 2a6eE1 GLY 34 HA3 0.13 0.23 0.69 -0.51 4.01 4.55 2a6eE1 PHE 35 H 0.18 0.08 0.13 -0.55 8.34 8.17 2a6eE1 PHE 35 HA -0.10 0.74 0.56 -0.75 4.62 5.06 2a6eE1 PHE 35 HB2 -0.15 -0.07 0.14 -0.04 3.15 3.03 2a6eE1 PHE 35 HB3 -0.13 0.05 0.08 -0.04 3.06 3.02 2a6eE1 PHE 35 HD2 -0.44 0.24 -0.28 -0.04 7.28 6.77 2a6eE1 PHE 35 HE2 -1.34 -0.06 -0.17 -0.04 7.38 5.77 2a6eE1 PHE 35 HZ -1.12 -0.05 -0.19 -0.04 7.32 5.92 2a6eE1 LYS 36 H 0.15 0.10 -0.41 -0.55 8.42 7.71 2a6eE1 LYS 36 HA 0.22 0.15 0.61 -0.75 4.32 4.55 2a6eE1 LYS 36 HB2 0.15 0.09 0.06 -0.04 1.87 2.13 2a6eE1 LYS 36 HB3 0.15 -0.03 0.16 -0.04 1.79 2.03 2a6eE1 LYS 36 HG2 0.17 -0.04 -0.02 -0.04 1.46 1.53 2a6eE1 LYS 36 HG3 0.12 -0.02 0.03 -0.04 1.46 1.55 2a6eE1 LYS 36 HD2 0.15 -0.05 0.05 -0.04 1.69 1.79 2a6eE1 LYS 36 HD3 0.28 0.08 0.02 -0.04 1.68 2.02 2a6eE1 LYS 36 HE2 0.24 0.01 0.00 -0.04 2.99 3.21 2a6eE1 LYS 36 HE3 0.15 -0.08 -0.00 -0.04 2.99 3.02 2a6eE1 ASN 37 H 0.06 0.38 -0.59 -0.55 8.53 7.83 2a6eE1 ASN 37 HA 0.21 0.06 0.37 -0.75 4.76 4.65 2a6eE1 ASN 37 HB2 -0.12 0.06 0.05 -0.04 2.88 2.84 2a6eE1 ASN 37 HB3 -0.30 -0.12 0.07 -0.04 2.79 2.40 2a6eE1 ASN 37 HD21 0.22 0.19 -0.35 -0.04 7.03 7.05 2a6eE1 ASN 37 HD22 0.15 -0.21 -0.21 -0.04 7.74 7.42 2a6eE1 THR 38 H 0.15 0.72 -0.11 -0.55 8.28 8.49 2a6eE1 THR 38 HA 0.03 0.22 1.01 -0.75 4.39 4.89 2a6eE1 THR 38 HB 0.24 0.14 -0.18 -0.04 4.32 4.47 2a6eE1 THR 38 HG23 -0.05 0.02 -0.13 -0.04 1.22 1.01 2a6eE1 VAL 39 H -0.04 0.11 0.09 -0.55 8.24 7.85 2a6eE1 VAL 39 HA 0.01 0.26 0.82 -0.75 4.13 4.47 2a6eE1 VAL 39 HB -0.01 0.02 0.08 -0.04 2.12 2.17 2a6eE1 VAL 39 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 2a6eE1 VAL 39 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 2a6eE1 LEU 40 H -0.14 0.06 -0.10 -0.55 8.37 7.64 2a6eE1 LEU 40 HA -0.09 0.21 0.85 -0.75 4.35 4.57 2a6eE1 LEU 40 HB2 -0.12 0.06 0.15 -0.04 1.64 1.69 2a6eE1 LEU 40 HB3 -0.09 0.03 -0.18 -0.04 1.64 1.36 2a6eE1 LEU 40 HG -0.16 -0.15 -0.09 -0.04 1.64 1.19 2a6eE1 LEU 40 HD13 -0.37 0.01 -0.15 -0.04 0.93 0.38 2a6eE1 LEU 40 HD23 -0.13 0.03 -0.06 -0.04 0.89 0.69 2a6eE1 GLU 41 H -0.11 0.13 -0.10 -0.55 8.60 7.98 2a6eE1 GLU 41 HA -0.24 0.14 0.30 -0.75 4.29 3.74 2a6eE1 GLU 41 HB2 -0.10 -0.05 0.04 -0.04 2.09 1.94 2a6eE1 GLU 41 HB3 -0.07 0.03 0.01 -0.04 1.99 1.91 2a6eE1 GLU 41 HG2 0.01 0.04 0.00 -0.04 2.34 2.35 2a6eE1 GLU 41 HG3 -0.09 0.01 -0.06 -0.04 2.34 2.16 2a6eE1 PRO 42 HA -0.09 0.03 0.27 -0.51 4.44 4.14 2a6eE1 PRO 42 HB2 -0.06 -0.08 0.07 -0.04 2.28 2.16 2a6eE1 PRO 42 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 2a6eE1 PRO 42 HG2 -0.05 0.05 0.02 -0.04 2.03 2.01 2a6eE1 PRO 42 HG3 -0.05 0.05 0.05 -0.04 2.03 2.04 2a6eE1 PRO 42 HD2 -0.07 0.08 -0.15 -0.04 3.68 3.49 2a6eE1 PRO 42 HD3 -0.06 0.08 0.09 -0.04 3.65 3.71 2a6eE1 GLU 43 H -0.07 0.03 0.00 -0.55 8.60 8.02 2a6eE1 GLU 43 HA -0.08 0.08 0.42 -0.75 4.29 3.96 2a6eE1 GLU 43 HB2 -0.04 0.01 0.00 -0.04 2.09 2.01 2a6eE1 GLU 43 HB3 -0.05 -0.03 0.09 -0.04 1.99 1.96 2a6eE1 GLU 43 HG2 -0.05 -0.17 0.12 -0.04 2.34 2.20 2a6eE1 GLU 43 HG3 -0.04 0.00 0.03 -0.04 2.34 2.30 2a6eE1 GLU 44 H -0.07 0.12 -0.01 -0.55 8.60 8.10 2a6eE1 GLU 44 HA -0.04 0.14 0.95 -0.75 4.29 4.58 2a6eE1 GLU 44 HB2 -0.04 -0.06 0.11 -0.04 2.09 2.06 2a6eE1 GLU 44 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2a6eE1 GLU 44 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2a6eE1 GLU 44 HG3 -0.03 -0.06 -0.31 -0.04 2.34 1.90 2a6eE1 ARG 45 H -0.03 0.17 0.06 -0.55 8.46 8.11 2a6eE1 ARG 45 HA -0.16 0.14 0.71 -0.75 4.34 4.27 2a6eE1 ARG 45 HB2 -0.17 -0.00 0.08 -0.04 1.90 1.77 2a6eE1 ARG 45 HB3 -0.21 0.13 -0.06 -0.04 1.80 1.62 2a6eE1 ARG 45 HG2 -0.23 0.24 0.02 -0.04 1.67 1.66 2a6eE1 ARG 45 HG3 -0.14 -0.17 -0.51 -0.04 1.67 0.81 2a6eE1 ARG 45 HD2 0.08 -0.12 -0.09 -0.04 3.22 3.05 2a6eE1 ARG 45 HD3 -0.25 -0.02 -0.05 -0.04 3.22 2.87 2a6eE1 PRO 46 HA 0.02 0.01 0.44 -0.51 4.44 4.40 2a6eE1 PRO 46 HB2 0.24 0.07 -0.08 -0.04 2.28 2.46 2a6eE1 PRO 46 HB3 0.24 -0.04 -0.03 -0.04 2.02 2.15 2a6eE1 PRO 46 HG2 -2.29 0.03 -0.01 -0.04 2.03 -0.28 2a6eE1 PRO 46 HG3 -0.51 0.04 0.00 -0.04 2.03 1.52 2a6eE1 PRO 46 HD2 -0.60 0.13 0.11 -0.04 3.68 3.28 2a6eE1 PRO 46 HD3 -0.48 0.15 0.11 -0.04 3.65 3.39 2a6eE1 LYS 47 H 0.09 0.18 0.16 -0.55 8.42 8.29 2a6eE1 LYS 47 HA -0.13 -0.01 0.74 -0.75 4.32 4.17 2a6eE1 LYS 47 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.82 2a6eE1 LYS 47 HB3 0.25 0.17 -0.14 -0.04 1.79 2.03 2a6eE1 LYS 47 HG2 0.07 0.02 0.02 -0.04 1.46 1.54 2a6eE1 LYS 47 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 2a6eE1 LYS 47 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.65 2a6eE1 LYS 47 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.65 2a6eE1 LYS 47 HE2 0.26 -0.00 -0.05 -0.04 2.99 3.15 2a6eE1 LYS 47 HE3 0.10 0.54 0.02 -0.04 2.99 3.61 2a6eE1 MET 48 H -0.21 0.03 0.18 -0.55 8.47 7.92 2a6eE1 MET 48 HA -0.03 0.20 0.76 -0.75 4.52 4.69 2a6eE1 MET 48 HB2 -0.02 0.05 -0.05 -0.04 2.15 2.09 2a6eE1 MET 48 HB3 -0.09 -0.09 -0.08 -0.04 2.03 1.73 2a6eE1 MET 48 HG2 -0.05 -0.12 -0.06 -0.04 2.63 2.36 2a6eE1 MET 48 HG3 -0.03 -0.01 0.13 -0.04 2.56 2.61 2a6eE1 MET 48 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 2a6eE1 GLN 49 H -0.04 0.09 0.12 -0.55 8.47 8.10 2a6eE1 GLN 49 HA -0.06 0.61 1.26 -0.75 4.36 5.42 2a6eE1 GLN 49 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 2a6eE1 GLN 49 HB3 -0.02 0.03 0.15 -0.04 2.02 2.15 2a6eE1 GLN 49 HG2 -0.02 0.08 -0.29 -0.04 2.40 2.13 2a6eE1 GLN 49 HG3 -0.02 -0.04 -0.10 -0.04 2.39 2.19 2a6eE1 GLN 49 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2a6eE1 GLN 49 HE22 0.00 0.03 -0.07 -0.04 7.69 7.60 2a6eE1 THR 50 H -0.05 0.05 0.02 -0.55 8.28 7.75 2a6eE1 THR 50 HA -0.02 0.11 0.54 -0.75 4.39 4.26 2a6eE1 THR 50 HB -0.03 -0.06 0.01 -0.04 4.32 4.20 2a6eE1 THR 50 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 2a6eE1 LEU 51 H -0.05 0.15 -0.23 -0.55 8.37 7.69 2a6eE1 LEU 51 HA -0.02 0.17 0.34 -0.75 4.35 4.09 2a6eE1 LEU 51 HB2 -0.01 0.17 0.08 -0.04 1.64 1.84 2a6eE1 LEU 51 HB3 -0.03 -0.07 -0.10 -0.04 1.64 1.39 2a6eE1 LEU 51 HG -0.03 -0.21 0.11 -0.04 1.64 1.46 2a6eE1 LEU 51 HD13 0.03 0.02 0.10 -0.04 0.93 1.04 2a6eE1 LEU 51 HD23 0.01 0.04 0.01 -0.04 0.89 0.90 2a6eE1 GLU 52 H -0.04 0.20 0.12 -0.55 8.60 8.34 2a6eE1 GLU 52 HA -0.22 0.59 1.20 -0.75 4.29 5.10 2a6eE1 GLU 52 HB2 0.12 0.00 0.14 -0.04 2.09 2.31 2a6eE1 GLU 52 HB3 -0.15 0.05 0.25 -0.04 1.99 2.09 2a6eE1 GLU 52 HG2 0.06 -0.03 -0.04 -0.04 2.34 2.30 2a6eE1 GLU 52 HG3 0.10 0.05 0.01 -0.04 2.34 2.46 2a6eE1 GLY 53 H -0.16 -0.00 -0.34 -0.55 8.43 7.38 2a6eE1 GLY 53 HA2 -0.12 0.11 0.22 -0.51 4.01 3.71 2a6eE1 GLY 53 HA3 -0.10 0.05 0.25 -0.51 4.01 3.71 2a6eE1 LEU 54 H -0.44 0.26 -0.19 -0.55 8.37 7.45 2a6eE1 LEU 54 HA -0.01 0.04 0.47 -0.75 4.35 4.09 2a6eE1 LEU 54 HB2 -0.05 -0.09 -0.03 -0.04 1.64 1.42 2a6eE1 LEU 54 HB3 0.01 0.18 -0.26 -0.04 1.64 1.54 2a6eE1 LEU 54 HG 0.11 -0.06 0.05 -0.04 1.64 1.70 2a6eE1 LEU 54 HD13 0.08 0.00 -0.22 -0.04 0.93 0.76 2a6eE1 LEU 54 HD23 0.53 -0.00 -0.23 -0.04 0.89 1.14 2a6eE1 PHE 55 H -0.46 0.15 -0.25 -0.55 8.34 7.23 2a6eE1 PHE 55 HA 0.32 0.14 0.27 -0.75 4.62 4.59 2a6eE1 PHE 55 HB2 0.12 -0.08 -0.11 -0.04 3.15 3.04 2a6eE1 PHE 55 HB3 0.14 0.04 0.05 -0.04 3.06 3.25 2a6eE1 PHE 55 HD2 0.07 0.06 -0.01 -0.04 7.28 7.36 2a6eE1 PHE 55 HE2 0.02 -0.05 -0.00 -0.04 7.38 7.31 2a6eE1 PHE 55 HZ 0.02 -0.06 0.08 -0.04 7.32 7.31 2a6eE1 ASP 56 H 0.19 0.13 -0.74 -0.55 8.40 7.43 2a6eE1 ASP 56 HA 0.28 0.24 0.94 -0.75 4.63 5.34 2a6eE1 ASP 56 HB2 0.07 0.01 0.07 -0.04 2.71 2.82 2a6eE1 ASP 56 HB3 0.04 0.00 -0.05 -0.04 2.70 2.65 2a6eE1 ASP 57 H -0.06 0.03 0.01 -0.55 8.40 7.84 2a6eE1 ASP 57 HA -0.80 0.19 0.46 -0.75 4.63 3.73 2a6eE1 ASP 57 HB2 -0.47 -0.02 0.17 -0.04 2.71 2.35 2a6eE1 ASP 57 HB3 -0.49 0.14 -0.07 -0.04 2.70 2.23 2a6eE1 PRO 58 HA -0.14 0.15 0.63 -0.51 4.44 4.57 2a6eE1 PRO 58 HB2 0.01 -0.13 0.20 -0.04 2.28 2.32 2a6eE1 PRO 58 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 2a6eE1 PRO 58 HG2 -0.01 -0.08 0.04 -0.04 2.03 1.94 2a6eE1 PRO 58 HG3 -0.06 0.04 -0.06 -0.04 2.03 1.92 2a6eE1 PRO 58 HD2 0.09 0.41 0.17 -0.04 3.68 4.31 2a6eE1 PRO 58 HD3 -0.02 -0.20 0.15 -0.04 3.65 3.54 2a6eE1 ASN 59 H -0.01 0.16 0.05 -0.55 8.53 8.18 2a6eE1 ASN 59 HA -0.10 0.19 0.88 -0.75 4.76 4.99 2a6eE1 ASN 59 HB2 0.03 0.03 0.09 -0.04 2.88 2.99 2a6eE1 ASN 59 HB3 0.06 -0.17 -0.00 -0.04 2.79 2.64 2a6eE1 ASN 59 HD21 -0.00 0.07 -0.02 -0.04 7.03 7.03 2a6eE1 ASN 59 HD22 0.02 -0.14 -0.05 -0.04 7.74 7.53 2a6eE1 ALA 60 H -0.10 0.22 0.12 -0.55 8.40 8.10 2a6eE1 ALA 60 HA 0.19 0.20 0.31 -0.75 4.34 4.28 2a6eE1 ALA 60 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 2a6eE1 GLU 61 H 0.03 0.15 0.04 -0.55 8.60 8.28 2a6eE1 GLU 61 HA 0.07 0.08 0.44 -0.75 4.29 4.13 2a6eE1 GLU 61 HB2 0.02 0.03 -0.10 -0.04 2.09 2.00 2a6eE1 GLU 61 HB3 0.01 0.09 0.02 -0.04 1.99 2.07 2a6eE1 GLU 61 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.36 2a6eE1 GLU 61 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 2a6eE1 THR 62 H 0.11 0.11 -0.48 -0.55 8.28 7.47 2a6eE1 THR 62 HA 0.08 0.04 0.32 -0.75 4.39 4.08 2a6eE1 THR 62 HB 0.25 0.14 -0.07 -0.04 4.32 4.60 2a6eE1 THR 62 HG23 0.08 0.01 0.05 -0.04 1.22 1.31 2a6eE1 TRP 63 H 0.39 0.32 -0.61 -0.55 7.97 7.52 2a6eE1 TRP 63 HA 0.00 0.09 0.55 -0.75 4.62 4.51 2a6eE1 TRP 63 HB2 0.05 0.51 0.28 -0.04 3.23 4.02 2a6eE1 TRP 63 HB3 -0.10 -0.04 -0.05 -0.04 3.23 3.01 2a6eE1 TRP 63 HD1 0.10 -0.14 -0.14 -0.04 7.22 7.01 2a6eE1 TRP 63 HE1 0.18 -0.02 -0.14 -0.04 10.20 10.18 2a6eE1 TRP 63 HE3 -0.44 -0.06 -0.09 -0.04 7.59 6.96 2a6eE1 TRP 63 HZ2 0.24 0.07 -0.18 -0.04 7.44 7.54 2a6eE1 TRP 63 HZ3 -0.40 0.07 -0.05 -0.04 7.13 6.71 2a6eE1 TRP 63 HH2 0.03 0.06 -0.03 -0.04 7.19 7.21 2a6eE1 ALA 64 H 0.22 0.34 0.10 -0.55 8.40 8.51 2a6eE1 ALA 64 HA 0.06 0.04 0.30 -0.75 4.34 4.00 2a6eE1 ALA 64 HB3 0.04 0.00 0.10 -0.04 1.41 1.51 2a6eE1 MET 65 H 0.04 0.65 -0.19 -0.55 8.47 8.43 2a6eE1 MET 65 HA -0.05 -0.00 0.43 -0.75 4.52 4.14 2a6eE1 MET 65 HB2 -0.00 0.09 -0.01 -0.04 2.15 2.18 2a6eE1 MET 65 HB3 -0.06 0.00 -0.02 -0.04 2.03 1.92 2a6eE1 MET 65 HG2 -0.03 -0.11 0.00 -0.04 2.63 2.45 2a6eE1 MET 65 HG3 0.01 0.29 -0.05 -0.04 2.56 2.77 2a6eE1 MET 65 HE3 -0.02 -0.01 -0.10 -0.04 2.10 1.92 2a6eE1 LYS 66 H 0.02 0.29 -0.34 -0.55 8.42 7.84 2a6eE1 LYS 66 HA -0.04 -0.03 0.36 -0.75 4.32 3.85 2a6eE1 LYS 66 HB2 -0.03 0.09 0.21 -0.04 1.87 2.10 2a6eE1 LYS 66 HB3 -0.08 0.08 0.22 -0.04 1.79 1.97 2a6eE1 LYS 66 HG2 -0.18 -0.03 -0.03 -0.04 1.46 1.18 2a6eE1 LYS 66 HG3 -0.13 -0.00 -0.03 -0.04 1.46 1.26 2a6eE1 LYS 66 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 2a6eE1 LYS 66 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.60 2a6eE1 LYS 66 HE2 -0.05 0.00 -0.10 -0.04 2.99 2.80 2a6eE1 LYS 66 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2a6eE1 GLU 67 H -0.03 0.35 -0.48 -0.55 8.60 7.90 2a6eE1 GLU 67 HA -0.07 0.12 0.71 -0.75 4.29 4.30 2a6eE1 GLU 67 HB2 -0.02 0.01 -0.09 -0.04 2.09 1.95 2a6eE1 GLU 67 HB3 -0.05 -0.11 0.01 -0.04 1.99 1.79 2a6eE1 GLU 67 HG2 -0.04 -0.08 -0.16 -0.04 2.34 2.02 2a6eE1 GLU 67 HG3 0.00 0.33 -0.07 -0.04 2.34 2.56 2a6eE1 LEU 68 H -0.04 0.65 0.17 -0.55 8.37 8.61 2a6eE1 LEU 68 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 2a6eE1 LEU 68 HB2 -0.07 0.17 0.18 -0.04 1.64 1.88 2a6eE1 LEU 68 HB3 -0.09 0.02 0.03 -0.04 1.64 1.56 2a6eE1 LEU 68 HG -0.19 0.05 -0.02 -0.04 1.64 1.44 2a6eE1 LEU 68 HD13 -0.11 -0.01 -0.05 -0.04 0.93 0.72 2a6eE1 LEU 68 HD23 -0.18 -0.04 -0.06 -0.04 0.89 0.57 2a6eE1 LEU 69 H -0.05 0.45 -0.33 -0.55 8.37 7.89 2a6eE1 LEU 69 HA -0.05 -0.03 0.36 -0.75 4.35 3.88 2a6eE1 LEU 69 HB2 -0.05 0.01 0.02 -0.04 1.64 1.58 2a6eE1 LEU 69 HB3 -0.05 0.09 -0.07 -0.04 1.64 1.58 2a6eE1 LEU 69 HG -0.03 -0.07 -0.01 -0.04 1.64 1.49 2a6eE1 LEU 69 HD13 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2a6eE1 LEU 69 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.63 2a6eE1 THR 70 H -0.04 0.33 -0.52 -0.55 8.28 7.50 2a6eE1 THR 70 HA -0.02 0.04 0.65 -0.75 4.39 4.30 2a6eE1 THR 70 HB -0.04 0.15 0.15 -0.04 4.32 4.54 2a6eE1 THR 70 HG23 -0.02 -0.04 0.05 -0.04 1.22 1.16 2a6eE1 GLY 71 H -0.01 0.08 0.08 -0.55 8.43 8.04 2a6eE1 GLY 71 HA2 0.01 0.28 0.65 -0.51 4.01 4.44 2a6eE1 GLY 71 HA3 0.01 -0.03 0.37 -0.51 4.01 3.85 2a6eE1 ARG 72 H -0.00 0.17 -0.36 -0.55 8.46 7.71 2a6eE1 ARG 72 HA 0.01 0.19 0.78 -0.75 4.34 4.56 2a6eE1 ARG 72 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 2a6eE1 ARG 72 HB3 0.01 -0.01 -0.09 -0.04 1.80 1.66 2a6eE1 ARG 72 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 2a6eE1 ARG 72 HG3 -0.00 -0.04 -0.09 -0.04 1.67 1.50 2a6eE1 ARG 72 HD2 -0.01 0.03 0.03 -0.04 3.22 3.23 2a6eE1 ARG 72 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.17 2a6eE1 LEU 73 H 0.01 0.12 -0.06 -0.55 8.37 7.90 2a6eE1 LEU 73 HA 0.04 0.12 0.53 -0.75 4.35 4.28 2a6eE1 LEU 73 HB2 0.02 0.05 -0.07 -0.04 1.64 1.60 2a6eE1 LEU 73 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.58 2a6eE1 LEU 73 HG -0.00 -0.06 -0.12 -0.04 1.64 1.42 2a6eE1 LEU 73 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.72 2a6eE1 LEU 73 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2a6eE1 VAL 74 H 0.08 0.18 0.09 -0.55 8.24 8.03 2a6eE1 VAL 74 HA 0.17 0.22 0.86 -0.75 4.13 4.62 2a6eE1 VAL 74 HB 0.05 -0.07 0.04 -0.04 2.12 2.10 2a6eE1 VAL 74 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2a6eE1 VAL 74 HG23 0.04 0.05 -0.24 -0.04 0.95 0.76 2a6eE1 PHE 75 H 0.46 0.29 0.07 -0.55 8.34 8.61 2a6eE1 PHE 75 HA 0.01 0.14 0.96 -0.75 4.62 4.98 2a6eE1 PHE 75 HB2 0.02 0.00 0.01 -0.04 3.15 3.14 2a6eE1 PHE 75 HB3 0.01 0.00 -0.08 -0.04 3.06 2.95 2a6eE1 PHE 75 HD2 0.02 -0.02 -0.02 -0.04 7.28 7.22 2a6eE1 PHE 75 HE2 0.02 -0.02 0.03 -0.04 7.38 7.38 2a6eE1 PHE 75 HZ 0.03 0.17 0.17 -0.04 7.32 7.65 2a6eE1 GLY 76 H 0.01 0.19 0.12 -0.55 8.43 8.21 2a6eE1 GLY 76 HA2 -0.28 0.27 0.90 -0.51 4.01 4.39 2a6eE1 GLY 76 HA3 -0.10 0.00 0.21 -0.51 4.01 3.61 2a6eE1 GLU 77 H -0.09 0.18 0.10 -0.55 8.60 8.25 2a6eE1 GLU 77 HA -0.01 0.12 0.55 -0.75 4.29 4.20 2a6eE1 GLU 77 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 2a6eE1 GLU 77 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.97 2a6eE1 GLU 77 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.24 2a6eE1 GLU 77 HG3 -0.04 0.03 0.03 -0.04 2.34 2.33 2a6eE1 ASN 78 H -0.03 0.07 -0.21 -0.55 8.53 7.81 2a6eE1 ASN 78 HA -0.00 0.11 0.45 -0.75 4.76 4.56 2a6eE1 ASN 78 HB2 -0.01 -0.02 0.01 -0.04 2.88 2.81 2a6eE1 ASN 78 HB3 -0.01 0.01 0.02 -0.04 2.79 2.78 2a6eE1 ASN 78 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.93 2a6eE1 ASN 78 HD22 -0.01 -0.05 -0.14 -0.04 7.74 7.51 2a6eE1 LEU 79 H -0.00 0.17 -0.13 -0.55 8.37 7.86 2a6eE1 LEU 79 HA -0.01 0.15 0.60 -0.75 4.35 4.34 2a6eE1 LEU 79 HB2 -0.02 -0.10 -0.04 -0.04 1.64 1.45 2a6eE1 LEU 79 HB3 0.01 -0.01 0.10 -0.04 1.64 1.69 2a6eE1 LEU 79 HG 0.01 0.03 -0.15 -0.04 1.64 1.49 2a6eE1 LEU 79 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 2a6eE1 LEU 79 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2a6eE1 VAL 80 H 0.01 0.13 0.01 -0.55 8.24 7.84 2a6eE1 VAL 80 HA 0.00 0.27 0.84 -0.75 4.13 4.49 2a6eE1 VAL 80 HB 0.01 -0.03 0.02 -0.04 2.12 2.07 2a6eE1 VAL 80 HG13 0.01 0.02 -0.14 -0.04 0.97 0.81 2a6eE1 VAL 80 HG23 0.01 0.00 -0.23 -0.04 0.95 0.70 2a6eE1 PRO 81 HA 0.00 -0.05 0.41 -0.51 4.44 4.29 2a6eE1 PRO 81 HB2 0.00 -0.03 0.11 -0.04 2.28 2.33 2a6eE1 PRO 81 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2a6eE1 PRO 81 HG2 0.00 0.08 0.06 -0.04 2.03 2.13 2a6eE1 PRO 81 HG3 0.00 0.06 0.04 -0.04 2.03 2.09 2a6eE1 PRO 81 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 2a6eE1 PRO 81 HD3 0.00 0.25 -0.01 -0.04 3.65 3.85 2a6eE1 GLU 82 H 0.01 0.13 0.18 -0.55 8.60 8.37 2a6eE1 GLU 82 HA 0.01 0.13 0.41 -0.75 4.29 4.08 2a6eE1 GLU 82 HB2 0.01 -0.06 0.13 -0.04 2.09 2.13 2a6eE1 GLU 82 HB3 0.01 0.06 0.06 -0.04 1.99 2.07 2a6eE1 GLU 82 HG2 0.01 -0.04 0.13 -0.04 2.34 2.39 2a6eE1 GLU 82 HG3 0.01 0.04 0.07 -0.04 2.34 2.42 2a6eE1 ASP 83 H 0.00 0.06 -0.07 -0.55 8.40 7.85 2a6eE1 ASP 83 HA 0.00 0.22 0.89 -0.75 4.63 4.99 2a6eE1 ASP 83 HB2 0.00 0.01 0.05 -0.04 2.71 2.73 2a6eE1 ASP 83 HB3 0.00 0.00 0.05 -0.04 2.70 2.72 2a6eE1 ARG 84 H 0.00 0.16 -0.02 -0.55 8.46 8.05 2a6eE1 ARG 84 HA -0.00 0.07 0.44 -0.75 4.34 4.09 2a6eE1 ARG 84 HB2 0.00 -0.03 0.09 -0.04 1.90 1.93 2a6eE1 ARG 84 HB3 0.00 0.10 0.05 -0.04 1.80 1.91 2a6eE1 ARG 84 HG2 0.00 0.03 -0.01 -0.04 1.67 1.65 2a6eE1 ARG 84 HG3 0.00 -0.00 -0.04 -0.04 1.67 1.59 2a6eE1 ARG 84 HD2 0.00 0.03 0.03 -0.04 3.22 3.25 2a6eE1 ARG 84 HD3 0.00 -0.03 0.09 -0.04 3.22 3.24 2a6eE1 LEU 85 H -0.00 0.25 -0.48 -0.55 8.37 7.59 2a6eE1 LEU 85 HA -0.01 0.08 0.41 -0.75 4.35 4.07 2a6eE1 LEU 85 HB2 0.00 0.04 -0.06 -0.04 1.64 1.58 2a6eE1 LEU 85 HB3 -0.00 0.09 0.01 -0.04 1.64 1.70 2a6eE1 LEU 85 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 2a6eE1 LEU 85 HD13 0.01 0.00 -0.04 -0.04 0.93 0.87 2a6eE1 LEU 85 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.72 2a6eE1 GLN 86 H -0.02 0.23 -0.08 -0.55 8.47 8.05 2a6eE1 GLN 86 HA -0.12 0.07 0.37 -0.75 4.36 3.93 2a6eE1 GLN 86 HB2 -0.04 0.02 0.07 -0.04 2.15 2.16 2a6eE1 GLN 86 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 2a6eE1 GLN 86 HG2 -0.01 0.11 0.20 -0.04 2.40 2.66 2a6eE1 GLN 86 HG3 -0.01 0.01 -0.03 -0.04 2.39 2.31 2a6eE1 GLN 86 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 2a6eE1 GLN 86 HE22 -0.00 0.01 0.09 -0.04 7.69 7.75 2a6eE1 LYS 87 H -0.02 0.19 -0.48 -0.55 8.42 7.56 2a6eE1 LYS 87 HA -0.01 0.08 0.49 -0.75 4.32 4.11 2a6eE1 LYS 87 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2a6eE1 LYS 87 HB3 -0.01 0.09 0.13 -0.04 1.79 1.97 2a6eE1 LYS 87 HG2 0.00 0.02 -0.28 -0.04 1.46 1.17 2a6eE1 LYS 87 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.41 2a6eE1 LYS 87 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2a6eE1 LYS 87 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 2a6eE1 LYS 87 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 2a6eE1 LYS 87 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2a6eE1 GLU 88 H -0.01 0.48 0.02 -0.55 8.60 8.55 2a6eE1 GLU 88 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2a6eE1 GLU 88 HB2 0.01 0.15 0.20 -0.04 2.09 2.41 2a6eE1 GLU 88 HB3 0.03 0.01 -0.03 -0.04 1.99 1.95 2a6eE1 GLU 88 HG2 0.01 -0.02 0.06 -0.04 2.34 2.36 2a6eE1 GLU 88 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2a6eE1 MET 89 H -0.04 0.37 -0.35 -0.55 8.47 7.90 2a6eE1 MET 89 HA 0.09 0.07 0.49 -0.75 4.52 4.41 2a6eE1 MET 89 HB2 -0.16 0.09 0.06 -0.04 2.15 2.10 2a6eE1 MET 89 HB3 -0.35 0.05 0.03 -0.04 2.03 1.72 2a6eE1 MET 89 HG2 -0.70 -0.01 -0.03 -0.04 2.63 1.85 2a6eE1 MET 89 HG3 -0.20 0.02 0.06 -0.04 2.56 2.40 2a6eE1 MET 89 HE3 -0.34 0.01 -0.05 -0.04 2.10 1.68 2a6eE1 GLU 90 H -0.04 0.34 -0.12 -0.55 8.60 8.23 2a6eE1 GLU 90 HA 0.03 0.13 0.51 -0.75 4.29 4.21 2a6eE1 GLU 90 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 2a6eE1 GLU 90 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2a6eE1 GLU 90 HG2 -0.01 -0.05 0.07 -0.04 2.34 2.31 2a6eE1 GLU 90 HG3 -0.07 0.30 0.23 -0.04 2.34 2.76 2a6eE1 ARG 91 H 0.02 0.30 -0.27 -0.55 8.46 7.97 2a6eE1 ARG 91 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 2a6eE1 ARG 91 HB2 0.03 0.16 0.12 -0.04 1.90 2.16 2a6eE1 ARG 91 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2a6eE1 ARG 91 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 2a6eE1 ARG 91 HG3 0.01 0.37 0.06 -0.04 1.67 2.07 2a6eE1 ARG 91 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2a6eE1 ARG 91 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2a6eE1 ILE 92 H 0.10 0.22 -0.34 -0.55 8.25 7.68 2a6eE1 ILE 92 HA -0.06 0.11 0.75 -0.75 4.18 4.22 2a6eE1 ILE 92 HB 0.19 0.06 0.08 -0.04 1.89 2.17 2a6eE1 ILE 92 HG12 -0.01 -0.06 -0.06 -0.04 1.49 1.32 2a6eE1 ILE 92 HG13 0.03 -0.06 -0.09 -0.04 1.21 1.06 2a6eE1 ILE 92 HG23 -0.32 -0.02 0.01 -0.04 0.93 0.55 2a6eE1 ILE 92 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.89 2a6eE1 TYR 93 H 0.24 0.41 -0.04 -0.55 8.29 8.35 2a6eE1 TYR 93 HA 0.04 0.20 1.11 -0.75 4.56 5.15 2a6eE1 TYR 93 HB2 0.07 0.07 0.19 -0.04 3.06 3.35 2a6eE1 TYR 93 HB3 0.08 0.04 -0.01 -0.04 2.98 3.05 2a6eE1 TYR 93 HD2 0.04 0.04 -0.09 -0.04 7.15 7.09 2a6eE1 TYR 93 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 2a6eE1 PRO 94 HA 0.07 0.07 0.69 -0.51 4.44 4.76 2a6eE1 PRO 94 HB2 0.03 -0.03 -0.01 -0.04 2.28 2.23 2a6eE1 PRO 94 HB3 0.03 0.02 0.05 -0.04 2.02 2.07 2a6eE1 PRO 94 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.01 2a6eE1 PRO 94 HG3 -0.01 0.09 -0.04 -0.04 2.03 2.03 2a6eE1 PRO 94 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 2a6eE1 PRO 94 HD3 -0.08 0.39 0.32 -0.04 3.65 4.24 2a6eE1 GLY 95 H 0.05 0.13 0.12 -0.55 8.43 8.18 2a6eE1 GLY 95 HA2 0.05 0.00 0.37 -0.51 4.01 3.92 2a6eE1 GLY 95 HA3 0.08 0.16 0.78 -0.51 4.01 4.52 2a6eE1 GLU 96 H 0.07 0.25 -0.08 -0.55 8.60 8.30 2a6eE1 GLU 96 HA 0.06 0.16 0.15 -0.75 4.29 3.91 2a6eE1 GLU 96 HB2 0.03 0.04 -0.21 -0.04 2.09 1.91 2a6eE1 GLU 96 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 2a6eE1 GLU 96 HG2 0.04 0.07 0.05 -0.04 2.34 2.46 2a6eE1 GLU 96 HG3 0.04 -0.07 -0.00 -0.04 2.34 2.27