============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 -9.913 -2.362 -4.046 -99.200 -91.000 PHE 17 1.000 -3.150 5.985 -7.880 -99.200 -91.000 TYR 23 0.840 -1.658 14.115 4.116 -99.200 -91.000 HIS 25 0.900 -7.675 9.900 -5.058 -99.200 -91.000 TRP 26 1.040 1.895 8.319 -1.716 -99.200 -91.000 TRP6 26 1.020 2.467 10.537 -1.151 -99.200 -91.000 TYR 45 0.840 -10.247 -4.344 2.065 -99.200 -91.000 PHE 48 1.000 4.912 -0.724 1.208 -99.200 -91.000 PHE 49 1.000 -0.761 4.973 1.994 -99.200 -91.000 PHE 50 1.000 4.094 0.578 -4.477 -99.200 -91.000 HIS 53 0.900 9.825 2.222 0.356 -99.200 -91.000 PHE 57 1.000 -4.152 -1.354 9.449 -99.200 -91.000 PHE 64 1.000 -10.996 6.285 -5.002 -99.200 -91.000 TYR 66 0.840 -0.911 2.934 -10.416 -99.200 -91.000 PHE 73 1.000 -7.104 9.677 -8.377 -99.200 -91.000 PHE 82 1.000 1.660 11.130 -6.194 -99.200 -91.000 TRP 87 1.040 11.759 3.837 -10.450 -99.200 -91.000 TRP6 87 1.020 12.318 2.123 -8.927 -99.200 -91.000 TYR 100 0.840 17.725 -0.908 -4.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b8aA14 MET 1 HA 0.01 -0.15 0.17 -0.75 4.52 3.80 2b8aA14 MET 1 HB2 0.01 -0.02 0.04 -0.04 2.15 2.13 2b8aA14 MET 1 HB3 0.01 0.02 0.08 -0.04 2.03 2.10 2b8aA14 MET 1 HG2 0.01 -0.00 -0.03 -0.04 2.63 2.56 2b8aA14 MET 1 HG3 0.01 0.02 -0.22 -0.04 2.56 2.33 2b8aA14 MET 1 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 2b8aA14 SER 2 H 0.01 0.03 -0.00 -0.55 8.46 7.95 2b8aA14 SER 2 HA 0.01 -0.11 0.38 -0.75 4.49 4.02 2b8aA14 SER 2 HB2 0.01 0.28 0.17 -0.04 3.95 4.37 2b8aA14 SER 2 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2b8aA14 ARG 3 H 0.01 0.02 0.06 -0.55 8.46 8.00 2b8aA14 ARG 3 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 2b8aA14 ARG 3 HB2 0.01 -0.07 -0.17 -0.04 1.90 1.63 2b8aA14 ARG 3 HB3 0.01 0.22 0.27 -0.04 1.80 2.25 2b8aA14 ARG 3 HG2 0.01 0.00 0.00 -0.04 1.67 1.64 2b8aA14 ARG 3 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.54 2b8aA14 ARG 3 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.17 2b8aA14 ARG 3 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2b8aA14 SER 4 H 0.02 0.11 -0.01 -0.55 8.46 8.03 2b8aA14 SER 4 HA 0.01 0.15 0.88 -0.75 4.49 4.79 2b8aA14 SER 4 HB2 0.02 -0.00 -0.08 -0.04 3.95 3.85 2b8aA14 SER 4 HB3 0.02 0.21 -0.16 -0.04 3.93 3.95 2b8aA14 ASN 5 H 0.01 0.10 0.09 -0.55 8.53 8.18 2b8aA14 ASN 5 HA 0.02 0.23 0.89 -0.75 4.76 5.15 2b8aA14 ASN 5 HB2 0.02 0.05 -0.05 -0.04 2.88 2.86 2b8aA14 ASN 5 HB3 0.02 -0.01 -0.07 -0.04 2.79 2.69 2b8aA14 ASN 5 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 2b8aA14 ASN 5 HD22 0.01 0.02 -0.04 -0.04 7.74 7.70 2b8aA14 ARG 6 H 0.01 -0.09 0.08 -0.55 8.46 7.91 2b8aA14 ARG 6 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 2b8aA14 ARG 6 HB2 0.02 0.06 -0.50 -0.04 1.90 1.43 2b8aA14 ARG 6 HB3 0.01 0.06 0.15 -0.04 1.80 1.98 2b8aA14 ARG 6 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 2b8aA14 ARG 6 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 2b8aA14 ARG 6 HD2 0.03 -0.00 -0.13 -0.04 3.22 3.07 2b8aA14 ARG 6 HD3 0.03 0.02 -0.05 -0.04 3.22 3.19 2b8aA14 GLN 7 H -0.01 0.01 0.10 -0.55 8.47 8.03 2b8aA14 GLN 7 HA -0.01 0.15 0.50 -0.75 4.36 4.25 2b8aA14 GLN 7 HB2 -0.01 -0.03 0.10 -0.04 2.15 2.17 2b8aA14 GLN 7 HB3 -0.01 0.00 -0.04 -0.04 2.02 1.93 2b8aA14 GLN 7 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2b8aA14 GLN 7 HG3 0.01 -0.04 -0.06 -0.04 2.39 2.25 2b8aA14 GLN 7 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2b8aA14 GLN 7 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2b8aA14 LYS 8 H -0.05 0.15 0.07 -0.55 8.42 8.04 2b8aA14 LYS 8 HA -0.12 -0.01 0.45 -0.75 4.32 3.88 2b8aA14 LYS 8 HB2 -0.11 0.21 -0.31 -0.04 1.87 1.62 2b8aA14 LYS 8 HB3 -0.25 0.01 -0.05 -0.04 1.79 1.45 2b8aA14 LYS 8 HG2 -0.29 0.01 0.00 -0.04 1.46 1.14 2b8aA14 LYS 8 HG3 -0.15 -0.00 0.03 -0.04 1.46 1.30 2b8aA14 LYS 8 HD2 -0.17 -0.01 -0.07 -0.04 1.69 1.39 2b8aA14 LYS 8 HD3 -0.83 -0.01 -0.21 -0.04 1.68 0.59 2b8aA14 LYS 8 HE2 -0.82 -0.06 -0.17 -0.04 2.99 1.90 2b8aA14 LYS 8 HE3 -0.34 0.09 -0.06 -0.04 2.99 2.64 2b8aA14 GLU 9 H -0.15 0.14 0.12 -0.55 8.60 8.16 2b8aA14 GLU 9 HA -0.08 0.13 0.82 -0.75 4.29 4.40 2b8aA14 GLU 9 HB2 -0.04 -0.00 0.06 -0.04 2.09 2.06 2b8aA14 GLU 9 HB3 0.03 0.08 0.04 -0.04 1.99 2.10 2b8aA14 GLU 9 HG2 0.05 0.04 -0.01 -0.04 2.34 2.37 2b8aA14 GLU 9 HG3 -0.02 -0.11 -0.08 -0.04 2.34 2.09 2b8aA14 TYR 10 H -0.03 0.14 0.17 -0.55 8.29 8.02 2b8aA14 TYR 10 HA -0.06 0.19 0.84 -0.75 4.56 4.77 2b8aA14 TYR 10 HB2 -0.48 -0.02 0.00 -0.04 3.06 2.52 2b8aA14 TYR 10 HB3 -0.15 0.01 -0.04 -0.04 2.98 2.75 2b8aA14 TYR 10 HD2 -0.29 -0.04 -0.08 -0.04 7.15 6.71 2b8aA14 TYR 10 HE2 -0.08 0.03 -0.14 -0.04 6.85 6.62 2b8aA14 LYS 11 H 0.12 0.19 0.13 -0.55 8.42 8.31 2b8aA14 LYS 11 HA 0.09 0.17 0.84 -0.75 4.32 4.67 2b8aA14 LYS 11 HB2 0.04 -0.01 -0.02 -0.04 1.87 1.84 2b8aA14 LYS 11 HB3 0.03 0.08 -0.00 -0.04 1.79 1.86 2b8aA14 LYS 11 HG2 0.05 0.13 -0.38 -0.04 1.46 1.23 2b8aA14 LYS 11 HG3 0.02 0.01 -0.17 -0.04 1.46 1.27 2b8aA14 LYS 11 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 2b8aA14 LYS 11 HD3 0.04 -0.00 0.00 -0.04 1.68 1.68 2b8aA14 LYS 11 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2b8aA14 LYS 11 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2b8aA14 CYS 12 H 0.04 0.12 0.03 -0.55 8.50 8.14 2b8aA14 CYS 12 HA 0.00 -0.03 0.02 -0.75 4.58 3.82 2b8aA14 CYS 12 HB2 0.00 -0.03 0.07 -0.04 2.97 2.97 2b8aA14 CYS 12 HB3 -0.02 0.13 -0.07 -0.04 2.97 2.97 2b8aA14 GLY 13 H -0.02 0.76 0.31 -0.55 8.43 8.94 2b8aA14 GLY 13 HA2 -0.01 0.07 0.39 -0.51 4.01 3.96 2b8aA14 GLY 13 HA3 -0.00 0.12 0.75 -0.51 4.01 4.37 2b8aA14 ASP 14 H 0.02 0.39 -0.10 -0.55 8.40 8.16 2b8aA14 ASP 14 HA 0.03 0.05 0.53 -0.75 4.63 4.49 2b8aA14 ASP 14 HB2 0.08 0.18 0.18 -0.04 2.71 3.10 2b8aA14 ASP 14 HB3 0.10 -0.08 0.02 -0.04 2.70 2.69 2b8aA14 LEU 15 H 0.02 0.11 0.26 -0.55 8.37 8.22 2b8aA14 LEU 15 HA -0.05 0.26 1.00 -0.75 4.35 4.81 2b8aA14 LEU 15 HB2 -0.02 -0.16 0.29 -0.04 1.64 1.71 2b8aA14 LEU 15 HB3 -0.34 0.04 0.14 -0.04 1.64 1.45 2b8aA14 LEU 15 HG -0.05 0.02 0.15 -0.04 1.64 1.71 2b8aA14 LEU 15 HD13 -0.19 0.00 0.09 -0.04 0.93 0.79 2b8aA14 LEU 15 HD23 -0.07 0.02 0.03 -0.04 0.89 0.83 2b8aA14 VAL 16 H -0.06 0.65 0.38 -0.55 8.24 8.66 2b8aA14 VAL 16 HA 0.11 -0.09 1.03 -0.75 4.13 4.43 2b8aA14 VAL 16 HB -0.04 0.02 0.09 -0.04 2.12 2.15 2b8aA14 VAL 16 HG13 -0.08 -0.04 -0.47 -0.04 0.97 0.34 2b8aA14 VAL 16 HG23 -0.22 0.00 -0.28 -0.04 0.95 0.42 2b8aA14 PHE 17 H 0.38 0.54 0.27 -0.55 8.34 8.97 2b8aA14 PHE 17 HA 0.34 0.27 0.86 -0.75 4.62 5.34 2b8aA14 PHE 17 HB2 0.44 -0.04 -0.09 -0.04 3.15 3.42 2b8aA14 PHE 17 HB3 0.39 0.00 -0.23 -0.04 3.06 3.17 2b8aA14 PHE 17 HD2 0.31 0.01 -0.63 -0.04 7.28 6.93 2b8aA14 PHE 17 HE2 -0.09 0.05 -0.31 -0.04 7.38 6.98 2b8aA14 PHE 17 HZ -0.02 0.02 -0.16 -0.04 7.32 7.12 2b8aA14 ALA 18 H 0.56 0.48 0.15 -0.55 8.40 9.05 2b8aA14 ALA 18 HA 0.34 0.48 1.06 -0.75 4.34 5.47 2b8aA14 ALA 18 HB3 0.39 -0.00 -0.09 -0.04 1.41 1.67 2b8aA14 LYS 19 H 0.28 0.64 0.25 -0.55 8.42 9.04 2b8aA14 LYS 19 HA -0.22 0.08 0.66 -0.75 4.32 4.09 2b8aA14 LYS 19 HB2 -0.36 0.01 -0.00 -0.04 1.87 1.47 2b8aA14 LYS 19 HB3 0.10 -0.02 0.10 -0.04 1.79 1.92 2b8aA14 LYS 19 HG2 -0.22 -0.01 -0.05 -0.04 1.46 1.14 2b8aA14 LYS 19 HG3 -0.14 0.02 -0.18 -0.04 1.46 1.11 2b8aA14 LYS 19 HD2 -0.40 0.16 0.11 -0.04 1.69 1.52 2b8aA14 LYS 19 HD3 -1.94 -0.08 -0.00 -0.04 1.68 -0.38 2b8aA14 LYS 19 HE2 -0.36 -0.09 0.04 -0.04 2.99 2.54 2b8aA14 LYS 19 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.71 2b8aA14 MET 20 H -0.02 0.36 0.13 -0.55 8.47 8.40 2b8aA14 MET 20 HA 0.07 0.15 0.87 -0.75 4.52 4.86 2b8aA14 MET 20 HB2 0.15 0.06 -0.09 -0.04 2.15 2.23 2b8aA14 MET 20 HB3 0.26 0.02 -0.16 -0.04 2.03 2.10 2b8aA14 MET 20 HG2 0.10 -0.01 -0.01 -0.04 2.63 2.67 2b8aA14 MET 20 HG3 0.09 0.03 -0.34 -0.04 2.56 2.30 2b8aA14 MET 20 HE3 -0.67 0.01 -0.14 -0.04 2.10 1.26 2b8aA14 LYS 21 H 0.02 0.16 0.10 -0.55 8.42 8.14 2b8aA14 LYS 21 HA -0.08 0.06 0.54 -0.75 4.32 4.08 2b8aA14 LYS 21 HB2 -0.02 0.00 0.14 -0.04 1.87 1.96 2b8aA14 LYS 21 HB3 -0.05 0.02 0.21 -0.04 1.79 1.92 2b8aA14 LYS 21 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.34 2b8aA14 LYS 21 HG3 -0.07 0.01 0.01 -0.04 1.46 1.37 2b8aA14 LYS 21 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 2b8aA14 LYS 21 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 2b8aA14 LYS 21 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 2b8aA14 LYS 21 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 2b8aA14 GLY 22 H -0.18 0.24 0.29 -0.55 8.43 8.22 2b8aA14 GLY 22 HA2 -0.29 -0.02 0.32 -0.51 4.01 3.51 2b8aA14 GLY 22 HA3 -0.68 0.20 0.88 -0.51 4.01 3.91 2b8aA14 TYR 23 H -0.18 0.42 0.00 -0.55 8.29 7.98 2b8aA14 TYR 23 HA 0.04 0.11 0.72 -0.75 4.56 4.68 2b8aA14 TYR 23 HB2 0.04 -0.00 -0.10 -0.04 3.06 2.95 2b8aA14 TYR 23 HB3 0.18 0.00 0.06 -0.04 2.98 3.18 2b8aA14 TYR 23 HD2 -0.02 -0.04 -0.14 -0.04 7.15 6.91 2b8aA14 TYR 23 HE2 -0.05 -0.02 -0.08 -0.04 6.85 6.66 2b8aA14 PRO 24 HA -0.09 0.05 0.51 -0.51 4.44 4.40 2b8aA14 PRO 24 HB2 -0.10 0.17 0.01 -0.04 2.28 2.33 2b8aA14 PRO 24 HB3 -0.07 0.00 0.10 -0.04 2.02 2.01 2b8aA14 PRO 24 HG2 -0.02 0.08 -0.02 -0.04 2.03 2.02 2b8aA14 PRO 24 HG3 -0.13 -0.03 0.08 -0.04 2.03 1.92 2b8aA14 PRO 24 HD2 0.34 0.08 0.21 -0.04 3.68 4.26 2b8aA14 PRO 24 HD3 0.10 0.11 0.18 -0.04 3.65 3.99 2b8aA14 HIS 25 H -0.22 0.07 0.11 -0.55 8.41 7.82 2b8aA14 HIS 25 HA 0.01 0.14 0.17 -0.75 4.63 4.21 2b8aA14 HIS 25 HB2 -1.09 0.00 0.08 -0.04 3.26 2.21 2b8aA14 HIS 25 HB3 -0.44 -0.03 -0.18 -0.04 3.20 2.50 2b8aA14 HIS 25 HD2 -0.43 0.05 -0.32 -0.04 6.97 6.23 2b8aA14 HIS 25 HE1 -0.51 0.00 -0.03 -0.04 7.75 7.17 2b8aA14 TRP 26 H 0.52 0.46 0.27 -0.55 7.97 8.66 2b8aA14 TRP 26 HA 0.37 0.17 0.78 -0.75 4.62 5.18 2b8aA14 TRP 26 HB2 0.08 0.09 0.08 -0.04 3.23 3.43 2b8aA14 TRP 26 HB3 0.34 -0.06 0.01 -0.04 3.23 3.47 2b8aA14 TRP 26 HD1 0.17 0.16 -0.12 -0.04 7.22 7.40 2b8aA14 TRP 26 HE1 -0.02 0.12 -0.08 -0.04 10.20 10.18 2b8aA14 TRP 26 HE3 0.11 0.14 -0.07 -0.04 7.59 7.73 2b8aA14 TRP 26 HZ2 0.01 -0.05 -0.53 -0.04 7.44 6.84 2b8aA14 TRP 26 HZ3 0.06 -0.06 -0.04 -0.04 7.13 7.05 2b8aA14 TRP 26 HH2 0.05 0.16 -0.24 -0.04 7.19 7.11 2b8aA14 PRO 27 HA 0.03 0.03 0.38 -0.51 4.44 4.37 2b8aA14 PRO 27 HB2 0.19 0.04 -0.05 -0.04 2.28 2.42 2b8aA14 PRO 27 HB3 0.33 0.03 0.01 -0.04 2.02 2.35 2b8aA14 PRO 27 HG2 -0.13 -0.06 0.03 -0.04 2.03 1.82 2b8aA14 PRO 27 HG3 -0.43 0.02 -0.08 -0.04 2.03 1.50 2b8aA14 PRO 27 HD2 -1.33 0.04 0.21 -0.04 3.68 2.56 2b8aA14 PRO 27 HD3 -0.33 0.24 0.12 -0.04 3.65 3.64 2b8aA14 ALA 28 H 0.01 0.50 0.50 -0.55 8.40 8.86 2b8aA14 ALA 28 HA -0.14 0.18 1.01 -0.75 4.34 4.63 2b8aA14 ALA 28 HB3 -0.14 0.01 -0.11 -0.04 1.41 1.13 2b8aA14 ARG 29 H -0.25 0.36 0.39 -0.55 8.46 8.41 2b8aA14 ARG 29 HA -0.05 0.17 1.03 -0.75 4.34 4.74 2b8aA14 ARG 29 HB2 0.16 -0.01 -0.09 -0.04 1.90 1.92 2b8aA14 ARG 29 HB3 -0.05 0.01 0.03 -0.04 1.80 1.75 2b8aA14 ARG 29 HG2 -0.02 -0.14 -0.01 -0.04 1.67 1.47 2b8aA14 ARG 29 HG3 0.02 0.01 -0.39 -0.04 1.67 1.28 2b8aA14 ARG 29 HD2 0.11 0.30 0.06 -0.04 3.22 3.65 2b8aA14 ARG 29 HD3 0.00 -0.08 0.03 -0.04 3.22 3.14 2b8aA14 ILE 30 H -0.05 0.59 0.27 -0.55 8.25 8.51 2b8aA14 ILE 30 HA -0.10 0.15 0.65 -0.75 4.18 4.12 2b8aA14 ILE 30 HB -0.00 0.01 0.05 -0.04 1.89 1.91 2b8aA14 ILE 30 HG12 -0.08 0.17 0.04 -0.04 1.49 1.57 2b8aA14 ILE 30 HG13 0.01 -0.09 -0.07 -0.04 1.21 1.01 2b8aA14 ILE 30 HG23 0.04 -0.03 -0.31 -0.04 0.93 0.58 2b8aA14 ILE 30 HD13 -0.31 0.00 -0.19 -0.04 0.88 0.34 2b8aA14 ASP 31 H -0.07 0.37 0.37 -0.55 8.40 8.53 2b8aA14 ASP 31 HA -0.07 0.16 0.98 -0.75 4.63 4.94 2b8aA14 ASP 31 HB2 -0.14 0.05 -0.11 -0.04 2.71 2.47 2b8aA14 ASP 31 HB3 -0.13 -0.00 -0.03 -0.04 2.70 2.50 2b8aA14 GLU 32 H -0.03 0.14 0.29 -0.55 8.60 8.45 2b8aA14 GLU 32 HA -0.00 0.07 0.53 -0.75 4.29 4.14 2b8aA14 GLU 32 HB2 -0.06 0.00 -0.38 -0.04 2.09 1.62 2b8aA14 GLU 32 HB3 -0.04 0.03 -0.07 -0.04 1.99 1.87 2b8aA14 GLU 32 HG2 -0.01 0.05 0.05 -0.04 2.34 2.39 2b8aA14 GLU 32 HG3 -0.01 -0.01 0.21 -0.04 2.34 2.49 2b8aA14 MET 33 H 0.02 0.13 0.14 -0.55 8.47 8.21 2b8aA14 MET 33 HA 0.07 0.11 0.72 -0.75 4.52 4.66 2b8aA14 MET 33 HB2 0.01 -0.02 0.09 -0.04 2.15 2.20 2b8aA14 MET 33 HB3 -0.03 0.12 0.10 -0.04 2.03 2.19 2b8aA14 MET 33 HG2 0.10 0.03 0.05 -0.04 2.63 2.76 2b8aA14 MET 33 HG3 0.26 0.06 0.02 -0.04 2.56 2.86 2b8aA14 MET 33 HE3 0.14 -0.01 -0.45 -0.04 2.10 1.73 2b8aA14 PRO 34 HA -0.08 0.14 0.37 -0.51 4.44 4.36 2b8aA14 PRO 34 HB2 -0.15 0.05 -0.14 -0.04 2.28 2.00 2b8aA14 PRO 34 HB3 -0.16 -0.09 -0.11 -0.04 2.02 1.62 2b8aA14 PRO 34 HG2 -0.55 0.02 -0.08 -0.04 2.03 1.38 2b8aA14 PRO 34 HG3 -0.84 0.01 -0.41 -0.04 2.03 0.75 2b8aA14 PRO 34 HD2 -0.31 0.10 0.14 -0.04 3.68 3.57 2b8aA14 PRO 34 HD3 -1.02 0.07 0.16 -0.04 3.65 2.82 2b8aA14 GLU 35 H 0.00 0.03 -0.02 -0.55 8.60 8.06 2b8aA14 GLU 35 HA -0.01 0.16 0.43 -0.75 4.29 4.13 2b8aA14 GLU 35 HB2 0.02 -0.07 0.07 -0.04 2.09 2.06 2b8aA14 GLU 35 HB3 -0.00 -0.17 0.06 -0.04 1.99 1.84 2b8aA14 GLU 35 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.25 2b8aA14 GLU 35 HG3 0.00 0.05 -0.02 -0.04 2.34 2.34 2b8aA14 ALA 36 H -0.01 -0.09 -0.06 -0.55 8.40 7.69 2b8aA14 ALA 36 HA -0.02 0.13 0.38 -0.75 4.34 4.08 2b8aA14 ALA 36 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.30 2b8aA14 ALA 37 H -0.01 0.11 -0.02 -0.55 8.40 7.93 2b8aA14 ALA 37 HA -0.02 0.02 0.58 -0.75 4.34 4.17 2b8aA14 ALA 37 HB3 -0.01 0.05 0.01 -0.04 1.41 1.42 2b8aA14 VAL 38 H -0.03 -0.06 0.21 -0.55 8.24 7.81 2b8aA14 VAL 38 HA -0.02 0.30 0.70 -0.75 4.13 4.36 2b8aA14 VAL 38 HB -0.02 0.05 0.20 -0.04 2.12 2.31 2b8aA14 VAL 38 HG13 -0.01 0.11 0.00 -0.04 0.97 1.03 2b8aA14 VAL 38 HG23 -0.01 -0.04 -0.06 -0.04 0.95 0.80 2b8aA14 LYS 39 H -0.04 0.04 0.17 -0.55 8.42 8.03 2b8aA14 LYS 39 HA -0.06 0.10 0.40 -0.75 4.32 4.00 2b8aA14 LYS 39 HB2 -0.07 0.13 0.34 -0.04 1.87 2.24 2b8aA14 LYS 39 HB3 -0.06 0.06 0.05 -0.04 1.79 1.80 2b8aA14 LYS 39 HG2 -0.03 -0.23 -0.52 -0.04 1.46 0.63 2b8aA14 LYS 39 HG3 -0.03 0.10 -0.17 -0.04 1.46 1.32 2b8aA14 LYS 39 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 2b8aA14 LYS 39 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.56 2b8aA14 LYS 39 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 2b8aA14 LYS 39 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2b8aA14 SER 40 H -0.10 0.80 0.23 -0.55 8.46 8.84 2b8aA14 SER 40 HA -0.33 0.10 0.33 -0.75 4.49 3.84 2b8aA14 SER 40 HB2 -0.11 -0.05 -0.01 -0.04 3.95 3.74 2b8aA14 SER 40 HB3 -0.21 0.04 0.05 -0.04 3.93 3.76 2b8aA14 THR 41 H -0.12 -0.25 -0.75 -0.55 8.28 6.61 2b8aA14 THR 41 HA -0.03 0.34 0.79 -0.75 4.39 4.73 2b8aA14 THR 41 HB 0.03 -0.17 -0.12 -0.04 4.32 4.02 2b8aA14 THR 41 HG23 0.22 0.06 -0.03 -0.04 1.22 1.43 2b8aA14 ALA 42 H -0.06 -0.29 -0.19 -0.55 8.40 7.32 2b8aA14 ALA 42 HA -0.03 -0.19 0.37 -0.75 4.34 3.73 2b8aA14 ALA 42 HB3 -0.03 0.08 -0.05 -0.04 1.41 1.37 2b8aA14 ASN 43 H 0.00 0.19 0.19 -0.55 8.53 8.37 2b8aA14 ASN 43 HA -0.04 0.08 0.54 -0.75 4.76 4.59 2b8aA14 ASN 43 HB2 -0.01 -0.00 0.17 -0.04 2.88 3.00 2b8aA14 ASN 43 HB3 -0.01 0.11 -0.09 -0.04 2.79 2.77 2b8aA14 ASN 43 HD21 -0.00 -0.08 -0.28 -0.04 7.03 6.63 2b8aA14 ASN 43 HD22 0.01 0.02 -0.05 -0.04 7.74 7.67 2b8aA14 LYS 44 H 0.02 0.43 0.15 -0.55 8.42 8.47 2b8aA14 LYS 44 HA 0.05 0.14 0.77 -0.75 4.32 4.53 2b8aA14 LYS 44 HB2 0.29 0.04 -0.11 -0.04 1.87 2.04 2b8aA14 LYS 44 HB3 0.18 -0.02 -0.20 -0.04 1.79 1.70 2b8aA14 LYS 44 HG2 0.09 0.03 -0.29 -0.04 1.46 1.25 2b8aA14 LYS 44 HG3 0.06 -0.29 -0.47 -0.04 1.46 0.72 2b8aA14 LYS 44 HD2 0.08 0.06 -0.19 -0.04 1.69 1.60 2b8aA14 LYS 44 HD3 0.14 0.08 -0.22 -0.04 1.68 1.64 2b8aA14 LYS 44 HE2 0.03 -0.04 -0.14 -0.04 2.99 2.80 2b8aA14 LYS 44 HE3 -0.02 -0.00 -0.16 -0.04 2.99 2.77 2b8aA14 TYR 45 H 0.27 0.61 0.29 -0.55 8.29 8.91 2b8aA14 TYR 45 HA -0.00 0.14 0.72 -0.75 4.56 4.67 2b8aA14 TYR 45 HB2 -0.04 0.08 0.05 -0.04 3.06 3.11 2b8aA14 TYR 45 HB3 -0.06 0.01 0.02 -0.04 2.98 2.91 2b8aA14 TYR 45 HD2 0.04 0.07 0.06 -0.04 7.15 7.28 2b8aA14 TYR 45 HE2 0.08 0.03 0.05 -0.04 6.85 6.97 2b8aA14 GLN 46 H -0.03 0.46 0.20 -0.55 8.47 8.56 2b8aA14 GLN 46 HA -0.66 0.25 0.92 -0.75 4.36 4.11 2b8aA14 GLN 46 HB2 -0.22 0.02 0.05 -0.04 2.15 1.95 2b8aA14 GLN 46 HB3 -0.22 -0.09 0.09 -0.04 2.02 1.76 2b8aA14 GLN 46 HG2 -0.46 0.04 -0.07 -0.04 2.40 1.86 2b8aA14 GLN 46 HG3 -1.40 0.03 -0.09 -0.04 2.39 0.89 2b8aA14 GLN 46 HE21 -0.09 0.02 -0.09 -0.04 6.97 6.77 2b8aA14 GLN 46 HE22 0.01 -0.02 -0.08 -0.04 7.69 7.56 2b8aA14 VAL 47 H -0.31 0.62 0.34 -0.55 8.24 8.34 2b8aA14 VAL 47 HA -0.23 0.21 0.92 -0.75 4.13 4.28 2b8aA14 VAL 47 HB -0.45 -0.01 -0.04 -0.04 2.12 1.58 2b8aA14 VAL 47 HG13 -0.50 -0.01 -0.18 -0.04 0.97 0.24 2b8aA14 VAL 47 HG23 -0.13 -0.02 -0.28 -0.04 0.95 0.48 2b8aA14 PHE 48 H -0.23 0.51 0.31 -0.55 8.34 8.38 2b8aA14 PHE 48 HA -0.35 0.21 0.93 -0.75 4.62 4.65 2b8aA14 PHE 48 HB2 -0.27 -0.02 -0.04 -0.04 3.15 2.79 2b8aA14 PHE 48 HB3 -0.44 -0.02 0.14 -0.04 3.06 2.69 2b8aA14 PHE 48 HD2 -0.39 -0.00 -0.15 -0.04 7.28 6.70 2b8aA14 PHE 48 HE2 -0.07 0.06 -0.22 -0.04 7.38 7.11 2b8aA14 PHE 48 HZ -0.14 -0.13 -0.13 -0.04 7.32 6.87 2b8aA14 PHE 49 H -0.52 0.86 0.25 -0.55 8.34 8.38 2b8aA14 PHE 49 HA -0.18 0.21 0.80 -0.75 4.62 4.71 2b8aA14 PHE 49 HB2 -0.41 -0.12 0.21 -0.04 3.15 2.79 2b8aA14 PHE 49 HB3 -0.52 0.03 0.03 -0.04 3.06 2.56 2b8aA14 PHE 49 HD2 -0.07 0.04 -0.29 -0.04 7.28 6.93 2b8aA14 PHE 49 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.14 2b8aA14 PHE 49 HZ 0.00 -0.02 -0.23 -0.04 7.32 7.03 2b8aA14 PHE 50 H -0.01 0.50 0.29 -0.55 8.34 8.57 2b8aA14 PHE 50 HA 0.03 0.08 0.28 -0.75 4.62 4.26 2b8aA14 PHE 50 HB2 0.11 0.09 0.15 -0.04 3.15 3.46 2b8aA14 PHE 50 HB3 0.15 -0.16 0.27 -0.04 3.06 3.28 2b8aA14 PHE 50 HD2 0.10 0.01 -0.17 -0.04 7.28 7.17 2b8aA14 PHE 50 HE2 0.00 0.02 -0.16 -0.04 7.38 7.21 2b8aA14 PHE 50 HZ -0.01 0.21 0.09 -0.04 7.32 7.57 2b8aA14 GLY 51 H 0.41 0.19 0.02 -0.55 8.43 8.50 2b8aA14 GLY 51 HA2 0.11 -0.00 0.09 -0.51 4.01 3.70 2b8aA14 GLY 51 HA3 0.24 0.21 0.34 -0.51 4.01 4.29 2b8aA14 THR 52 H 0.10 0.86 0.18 -0.55 8.28 8.87 2b8aA14 THR 52 HA -0.15 0.11 0.64 -0.75 4.39 4.25 2b8aA14 THR 52 HB -0.16 -0.02 0.03 -0.04 4.32 4.13 2b8aA14 THR 52 HG23 -0.09 -0.02 -0.03 -0.04 1.22 1.04 2b8aA14 HIS 53 H -0.10 0.31 -0.18 -0.55 8.41 7.89 2b8aA14 HIS 53 HA -0.82 0.06 0.15 -0.75 4.63 3.27 2b8aA14 HIS 53 HB2 0.09 0.22 0.01 -0.04 3.26 3.54 2b8aA14 HIS 53 HB3 0.34 -0.14 0.06 -0.04 3.20 3.41 2b8aA14 HIS 53 HD2 0.08 -0.05 -0.22 -0.04 6.97 6.73 2b8aA14 HIS 53 HE1 0.17 -0.03 -0.16 -0.04 7.75 7.69 2b8aA14 GLU 54 H -0.17 0.21 -0.06 -0.55 8.60 8.03 2b8aA14 GLU 54 HA 0.04 0.14 0.66 -0.75 4.29 4.37 2b8aA14 GLU 54 HB2 -0.11 -0.03 0.00 -0.04 2.09 1.91 2b8aA14 GLU 54 HB3 -0.04 0.03 0.02 -0.04 1.99 1.95 2b8aA14 GLU 54 HG2 -0.09 0.04 -0.08 -0.04 2.34 2.17 2b8aA14 GLU 54 HG3 -0.15 -0.06 -0.25 -0.04 2.34 1.83 2b8aA14 THR 55 H 0.10 0.17 0.20 -0.55 8.28 8.19 2b8aA14 THR 55 HA 0.01 0.35 1.13 -0.75 4.39 5.12 2b8aA14 THR 55 HB 0.05 -0.01 -0.06 -0.04 4.32 4.26 2b8aA14 THR 55 HG23 0.10 0.05 -0.09 -0.04 1.22 1.23 2b8aA14 ALA 56 H -0.09 0.57 0.32 -0.55 8.40 8.65 2b8aA14 ALA 56 HA 0.28 0.11 0.62 -0.75 4.34 4.60 2b8aA14 ALA 56 HB3 0.33 0.00 -0.15 -0.04 1.41 1.56 2b8aA14 PHE 57 H 0.42 0.17 0.16 -0.55 8.34 8.54 2b8aA14 PHE 57 HA 0.05 0.43 1.16 -0.75 4.62 5.50 2b8aA14 PHE 57 HB2 0.04 -0.05 0.12 -0.04 3.15 3.22 2b8aA14 PHE 57 HB3 0.03 -0.03 -0.04 -0.04 3.06 2.98 2b8aA14 PHE 57 HD2 0.02 -0.11 -0.14 -0.04 7.28 7.01 2b8aA14 PHE 57 HE2 0.00 -0.10 -0.15 -0.04 7.38 7.10 2b8aA14 PHE 57 HZ 0.00 -0.08 -0.13 -0.04 7.32 7.07 2b8aA14 LEU 58 H 0.12 0.48 0.28 -0.55 8.37 8.70 2b8aA14 LEU 58 HA 0.15 0.15 0.84 -0.75 4.35 4.75 2b8aA14 LEU 58 HB2 0.09 0.00 -0.10 -0.04 1.64 1.60 2b8aA14 LEU 58 HB3 0.13 -0.00 0.06 -0.04 1.64 1.78 2b8aA14 LEU 58 HG 0.19 -0.07 -0.71 -0.04 1.64 1.00 2b8aA14 LEU 58 HD13 0.28 0.01 -0.21 -0.04 0.93 0.97 2b8aA14 LEU 58 HD23 0.15 0.02 0.04 -0.04 0.89 1.06 2b8aA14 GLY 59 H 0.12 0.12 0.17 -0.55 8.43 8.30 2b8aA14 GLY 59 HA2 0.26 0.19 0.82 -0.51 4.01 4.78 2b8aA14 GLY 59 HA3 0.13 0.04 0.42 -0.51 4.01 4.10 2b8aA14 PRO 60 HA 0.06 0.11 0.42 -0.51 4.44 4.52 2b8aA14 PRO 60 HB2 0.07 0.13 0.05 -0.04 2.28 2.48 2b8aA14 PRO 60 HB3 0.12 0.07 0.18 -0.04 2.02 2.35 2b8aA14 PRO 60 HG2 0.09 0.03 0.12 -0.04 2.03 2.23 2b8aA14 PRO 60 HG3 0.17 0.06 0.12 -0.04 2.03 2.34 2b8aA14 PRO 60 HD2 0.16 0.09 0.29 -0.04 3.68 4.18 2b8aA14 PRO 60 HD3 0.40 0.17 0.24 -0.04 3.65 4.41 2b8aA14 LYS 61 H 0.05 0.04 -0.21 -0.55 8.42 7.75 2b8aA14 LYS 61 HA -0.07 0.21 0.49 -0.75 4.32 4.21 2b8aA14 LYS 61 HB2 0.05 -0.05 0.00 -0.04 1.87 1.84 2b8aA14 LYS 61 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 2b8aA14 LYS 61 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 2b8aA14 LYS 61 HG3 0.05 -0.05 0.06 -0.04 1.46 1.49 2b8aA14 LYS 61 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 2b8aA14 LYS 61 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2b8aA14 LYS 61 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 2b8aA14 LYS 61 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2b8aA14 ASP 62 H 0.03 0.12 -0.41 -0.55 8.40 7.60 2b8aA14 ASP 62 HA 0.23 0.17 0.74 -0.75 4.63 5.01 2b8aA14 ASP 62 HB2 0.11 -0.07 0.12 -0.04 2.71 2.82 2b8aA14 ASP 62 HB3 0.17 0.03 0.24 -0.04 2.70 3.09 2b8aA14 LEU 63 H -0.16 0.28 -0.53 -0.55 8.37 7.41 2b8aA14 LEU 63 HA 0.19 0.41 1.03 -0.75 4.35 5.22 2b8aA14 LEU 63 HB2 -0.23 0.02 0.05 -0.04 1.64 1.45 2b8aA14 LEU 63 HB3 -0.58 -0.07 -0.09 -0.04 1.64 0.85 2b8aA14 LEU 63 HG -0.06 0.11 -0.35 -0.04 1.64 1.31 2b8aA14 LEU 63 HD13 -0.39 -0.04 -0.26 -0.04 0.93 0.20 2b8aA14 LEU 63 HD23 -0.09 0.01 -0.25 -0.04 0.89 0.52 2b8aA14 PHE 64 H 0.47 0.33 0.28 -0.55 8.34 8.86 2b8aA14 PHE 64 HA 0.26 0.26 0.80 -0.75 4.62 5.19 2b8aA14 PHE 64 HB2 0.43 -0.10 -0.10 -0.04 3.15 3.34 2b8aA14 PHE 64 HB3 0.25 0.03 0.02 -0.04 3.06 3.32 2b8aA14 PHE 64 HD2 0.27 0.09 -0.18 -0.04 7.28 7.42 2b8aA14 PHE 64 HE2 0.20 -0.04 -0.17 -0.04 7.38 7.34 2b8aA14 PHE 64 HZ 0.21 -0.01 -0.03 -0.04 7.32 7.46 2b8aA14 PRO 65 HA 0.25 0.15 0.55 -0.51 4.44 4.89 2b8aA14 PRO 65 HB2 0.14 -0.17 0.14 -0.04 2.28 2.36 2b8aA14 PRO 65 HB3 0.15 0.08 0.12 -0.04 2.02 2.33 2b8aA14 PRO 65 HG2 0.13 0.06 0.09 -0.04 2.03 2.27 2b8aA14 PRO 65 HG3 0.15 0.10 0.07 -0.04 2.03 2.31 2b8aA14 PRO 65 HD2 0.31 0.09 0.16 -0.04 3.68 4.19 2b8aA14 PRO 65 HD3 0.27 0.25 0.21 -0.04 3.65 4.34 2b8aA14 TYR 66 H 0.22 0.57 0.41 -0.55 8.29 8.94 2b8aA14 TYR 66 HA 0.03 0.05 0.15 -0.75 4.56 4.04 2b8aA14 TYR 66 HB2 -0.31 0.05 -0.37 -0.04 3.06 2.38 2b8aA14 TYR 66 HB3 -0.08 -0.00 0.04 -0.04 2.98 2.90 2b8aA14 TYR 66 HD2 -0.88 -0.02 -0.17 -0.04 7.15 6.04 2b8aA14 TYR 66 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 2b8aA14 GLU 67 H 0.21 0.19 -0.05 -0.55 8.60 8.40 2b8aA14 GLU 67 HA 0.02 0.08 0.34 -0.75 4.29 3.98 2b8aA14 GLU 67 HB2 0.09 -0.04 0.08 -0.04 2.09 2.18 2b8aA14 GLU 67 HB3 0.05 0.05 -0.02 -0.04 1.99 2.03 2b8aA14 GLU 67 HG2 0.20 -0.01 0.08 -0.04 2.34 2.57 2b8aA14 GLU 67 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 2b8aA14 GLU 68 H 0.07 0.08 -0.45 -0.55 8.60 7.75 2b8aA14 GLU 68 HA -0.01 0.08 0.49 -0.75 4.29 4.09 2b8aA14 GLU 68 HB2 0.09 0.09 0.13 -0.04 2.09 2.36 2b8aA14 GLU 68 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2b8aA14 GLU 68 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.26 2b8aA14 GLU 68 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 2b8aA14 SER 69 H 0.04 0.56 -0.09 -0.55 8.46 8.42 2b8aA14 SER 69 HA -0.42 0.16 0.85 -0.75 4.49 4.33 2b8aA14 SER 69 HB2 0.01 0.04 -0.08 -0.04 3.95 3.88 2b8aA14 SER 69 HB3 -1.80 -0.07 0.09 -0.04 3.93 2.11 2b8aA14 LYS 70 H -0.14 0.32 -0.33 -0.55 8.42 7.73 2b8aA14 LYS 70 HA -0.12 0.02 0.37 -0.75 4.32 3.83 2b8aA14 LYS 70 HB2 -0.31 -0.02 -0.01 -0.04 1.87 1.49 2b8aA14 LYS 70 HB3 -0.48 0.07 -0.02 -0.04 1.79 1.33 2b8aA14 LYS 70 HG2 -0.11 0.31 0.12 -0.04 1.46 1.74 2b8aA14 LYS 70 HG3 -0.10 -0.00 -0.08 -0.04 1.46 1.24 2b8aA14 LYS 70 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.58 2b8aA14 LYS 70 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.57 2b8aA14 LYS 70 HE2 0.03 -0.06 0.04 -0.04 2.99 2.96 2b8aA14 LYS 70 HE3 -0.02 0.16 0.22 -0.04 2.99 3.31 2b8aA14 GLU 71 H -0.15 0.20 -0.18 -0.55 8.60 7.93 2b8aA14 GLU 71 HA -0.08 0.15 0.43 -0.75 4.29 4.03 2b8aA14 GLU 71 HB2 -0.11 0.02 0.03 -0.04 2.09 1.98 2b8aA14 GLU 71 HB3 -0.09 0.02 0.00 -0.04 1.99 1.89 2b8aA14 GLU 71 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.25 2b8aA14 GLU 71 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 2b8aA14 LYS 72 H -0.33 0.01 -0.64 -0.55 8.42 6.90 2b8aA14 LYS 72 HA -0.22 0.12 0.57 -0.75 4.32 4.03 2b8aA14 LYS 72 HB2 -0.51 -0.03 0.08 -0.04 1.87 1.38 2b8aA14 LYS 72 HB3 -1.36 0.03 0.03 -0.04 1.79 0.45 2b8aA14 LYS 72 HG2 -0.24 0.01 -0.01 -0.04 1.46 1.18 2b8aA14 LYS 72 HG3 -0.23 -0.01 -0.00 -0.04 1.46 1.17 2b8aA14 LYS 72 HD2 -0.56 0.00 -0.01 -0.04 1.69 1.08 2b8aA14 LYS 72 HD3 -0.25 -0.01 -0.05 -0.04 1.68 1.33 2b8aA14 LYS 72 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2b8aA14 LYS 72 HE3 -0.13 -0.00 -0.01 -0.04 2.99 2.80 2b8aA14 PHE 73 H -0.62 0.80 0.10 -0.55 8.34 8.07 2b8aA14 PHE 73 HA -0.25 0.13 0.76 -0.75 4.62 4.51 2b8aA14 PHE 73 HB2 -1.41 0.03 -0.06 -0.04 3.15 1.66 2b8aA14 PHE 73 HB3 -0.47 0.06 0.09 -0.04 3.06 2.70 2b8aA14 PHE 73 HD2 -0.66 0.06 -0.22 -0.04 7.28 6.42 2b8aA14 PHE 73 HE2 -0.60 -0.00 -0.10 -0.04 7.38 6.64 2b8aA14 PHE 73 HZ -0.87 0.02 -0.07 -0.04 7.32 6.36 2b8aA14 GLY 74 H -0.11 0.30 -0.17 -0.55 8.43 7.91 2b8aA14 GLY 74 HA2 0.29 -0.02 0.48 -0.51 4.01 4.25 2b8aA14 GLY 74 HA3 0.09 0.11 0.43 -0.51 4.01 4.14 2b8aA14 LYS 75 H 0.11 0.62 0.12 -0.55 8.42 8.72 2b8aA14 LYS 75 HA 0.02 0.09 0.65 -0.75 4.32 4.32 2b8aA14 LYS 75 HB2 -0.12 0.01 -0.12 -0.04 1.87 1.60 2b8aA14 LYS 75 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.66 2b8aA14 LYS 75 HG2 -0.02 0.23 -0.21 -0.04 1.46 1.42 2b8aA14 LYS 75 HG3 -0.05 0.02 -0.67 -0.04 1.46 0.72 2b8aA14 LYS 75 HD2 -0.06 -0.04 -0.07 -0.04 1.69 1.48 2b8aA14 LYS 75 HD3 -0.04 -0.08 -0.02 -0.04 1.68 1.50 2b8aA14 LYS 75 HE2 -0.04 -0.12 -0.00 -0.04 2.99 2.79 2b8aA14 LYS 75 HE3 -0.05 0.19 -0.04 -0.04 2.99 3.05 2b8aA14 PRO 76 HA -0.03 -0.14 0.39 -0.51 4.44 4.15 2b8aA14 PRO 76 HB2 -0.06 0.06 0.01 -0.04 2.28 2.25 2b8aA14 PRO 76 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.06 2b8aA14 PRO 76 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2b8aA14 PRO 76 HG3 0.03 -0.01 0.09 -0.04 2.03 2.10 2b8aA14 PRO 76 HD2 -0.04 0.14 0.18 -0.04 3.68 3.93 2b8aA14 PRO 76 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2b8aA14 ASN 77 H -0.14 -0.03 0.23 -0.55 8.53 8.04 2b8aA14 ASN 77 HA -0.18 0.29 0.80 -0.75 4.76 4.92 2b8aA14 ASN 77 HB2 -0.19 -0.10 0.24 -0.04 2.88 2.80 2b8aA14 ASN 77 HB3 -0.65 0.29 -0.07 -0.04 2.79 2.32 2b8aA14 ASN 77 HD21 -0.10 0.15 0.04 -0.04 7.03 7.08 2b8aA14 ASN 77 HD22 -0.02 0.04 -0.05 -0.04 7.74 7.66 2b8aA14 LYS 78 H -0.04 0.22 0.21 -0.55 8.42 8.25 2b8aA14 LYS 78 HA 0.01 0.21 0.85 -0.75 4.32 4.64 2b8aA14 LYS 78 HB2 0.00 0.01 0.14 -0.04 1.87 1.98 2b8aA14 LYS 78 HB3 0.02 0.06 0.06 -0.04 1.79 1.90 2b8aA14 LYS 78 HG2 -0.01 0.01 -0.07 -0.04 1.46 1.34 2b8aA14 LYS 78 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 2b8aA14 LYS 78 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2b8aA14 LYS 78 HD3 0.01 -0.00 0.09 -0.04 1.68 1.73 2b8aA14 LYS 78 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 2b8aA14 LYS 78 HE3 -0.00 0.01 0.00 -0.04 2.99 2.96 2b8aA14 ARG 79 H 0.08 0.02 0.06 -0.55 8.46 8.07 2b8aA14 ARG 79 HA 0.14 0.14 0.47 -0.75 4.34 4.34 2b8aA14 ARG 79 HB2 0.48 -0.08 0.05 -0.04 1.90 2.30 2b8aA14 ARG 79 HB3 0.32 0.10 0.11 -0.04 1.80 2.29 2b8aA14 ARG 79 HG2 0.22 -0.13 0.12 -0.04 1.67 1.85 2b8aA14 ARG 79 HG3 0.44 0.05 0.09 -0.04 1.67 2.21 2b8aA14 ARG 79 HD2 0.27 0.03 0.05 -0.04 3.22 3.54 2b8aA14 ARG 79 HD3 0.18 0.00 0.06 -0.04 3.22 3.42 2b8aA14 LYS 80 H 0.11 -0.08 -0.70 -0.55 8.42 7.20 2b8aA14 LYS 80 HA 0.10 -0.08 0.31 -0.75 4.32 3.90 2b8aA14 LYS 80 HB2 0.09 0.30 -0.03 -0.04 1.87 2.19 2b8aA14 LYS 80 HB3 0.07 -0.05 0.04 -0.04 1.79 1.81 2b8aA14 LYS 80 HG2 0.06 0.24 -0.21 -0.04 1.46 1.51 2b8aA14 LYS 80 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.42 2b8aA14 LYS 80 HD2 0.04 -0.08 0.06 -0.04 1.69 1.67 2b8aA14 LYS 80 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.63 2b8aA14 LYS 80 HE2 0.02 0.01 0.07 -0.04 2.99 3.05 2b8aA14 LYS 80 HE3 0.02 0.08 0.05 -0.04 2.99 3.10 2b8aA14 GLY 81 H 0.12 0.11 0.09 -0.55 8.43 8.21 2b8aA14 GLY 81 HA2 0.13 0.02 0.31 -0.51 4.01 3.96 2b8aA14 GLY 81 HA3 0.27 0.33 0.59 -0.51 4.01 4.69 2b8aA14 PHE 82 H 0.21 0.04 -0.64 -0.55 8.34 7.40 2b8aA14 PHE 82 HA -1.03 0.20 0.30 -0.75 4.62 3.34 2b8aA14 PHE 82 HB2 -0.86 0.05 -0.02 -0.04 3.15 2.28 2b8aA14 PHE 82 HB3 -0.31 -0.22 0.08 -0.04 3.06 2.58 2b8aA14 PHE 82 HD2 -0.96 -0.11 -0.22 -0.04 7.28 5.95 2b8aA14 PHE 82 HE2 -0.18 0.13 -0.05 -0.04 7.38 7.24 2b8aA14 PHE 82 HZ -0.10 0.30 0.11 -0.04 7.32 7.59 2b8aA14 SER 83 H 0.16 0.04 -0.07 -0.55 8.46 8.05 2b8aA14 SER 83 HA 0.11 0.15 0.32 -0.75 4.49 4.31 2b8aA14 SER 83 HB2 0.07 0.00 0.01 -0.04 3.95 3.98 2b8aA14 SER 83 HB3 0.09 0.10 0.03 -0.04 3.93 4.11 2b8aA14 GLU 84 H 0.06 0.02 -0.41 -0.55 8.60 7.73 2b8aA14 GLU 84 HA 0.06 0.04 0.33 -0.75 4.29 3.96 2b8aA14 GLU 84 HB2 0.09 0.23 0.09 -0.04 2.09 2.46 2b8aA14 GLU 84 HB3 0.04 0.06 0.08 -0.04 1.99 2.13 2b8aA14 GLU 84 HG2 -0.04 0.01 0.05 -0.04 2.34 2.32 2b8aA14 GLU 84 HG3 0.03 -0.15 0.04 -0.04 2.34 2.22 2b8aA14 GLY 85 H 0.03 0.45 -0.59 -0.55 8.43 7.77 2b8aA14 GLY 85 HA2 0.27 -0.18 0.46 -0.51 4.01 4.05 2b8aA14 GLY 85 HA3 0.13 0.19 0.12 -0.51 4.01 3.94 2b8aA14 LEU 86 H -0.06 0.38 -0.09 -0.55 8.37 8.05 2b8aA14 LEU 86 HA 0.00 0.04 0.37 -0.75 4.35 4.01 2b8aA14 LEU 86 HB2 0.07 0.13 0.19 -0.04 1.64 1.99 2b8aA14 LEU 86 HB3 0.09 -0.01 -0.04 -0.04 1.64 1.64 2b8aA14 LEU 86 HG -0.18 0.03 -0.05 -0.04 1.64 1.40 2b8aA14 LEU 86 HD13 0.21 -0.03 -0.20 -0.04 0.93 0.87 2b8aA14 LEU 86 HD23 0.17 0.00 -0.03 -0.04 0.89 0.99 2b8aA14 TRP 87 H 0.22 0.40 -0.21 -0.55 7.97 7.84 2b8aA14 TRP 87 HA -0.05 0.06 0.37 -0.75 4.62 4.25 2b8aA14 TRP 87 HB2 -0.02 -0.02 0.05 -0.04 3.23 3.20 2b8aA14 TRP 87 HB3 -0.02 0.13 0.11 -0.04 3.23 3.40 2b8aA14 TRP 87 HD1 -0.02 -0.00 -0.01 -0.04 7.22 7.15 2b8aA14 TRP 87 HE1 -0.03 0.01 -0.02 -0.04 10.20 10.12 2b8aA14 TRP 87 HE3 -0.00 0.06 -0.23 -0.04 7.59 7.38 2b8aA14 TRP 87 HZ2 -0.05 0.01 -0.03 -0.04 7.44 7.32 2b8aA14 TRP 87 HZ3 0.05 0.02 -0.06 -0.04 7.13 7.10 2b8aA14 TRP 87 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.09 2b8aA14 GLU 88 H 0.30 0.36 -0.18 -0.55 8.60 8.53 2b8aA14 GLU 88 HA -0.06 0.01 0.40 -0.75 4.29 3.89 2b8aA14 GLU 88 HB2 0.25 0.00 0.26 -0.04 2.09 2.57 2b8aA14 GLU 88 HB3 0.02 0.10 -0.02 -0.04 1.99 2.04 2b8aA14 GLU 88 HG2 0.59 0.01 0.02 -0.04 2.34 2.92 2b8aA14 GLU 88 HG3 0.63 -0.01 0.05 -0.04 2.34 2.97 2b8aA14 ILE 89 H -0.64 0.65 -0.08 -0.55 8.25 7.64 2b8aA14 ILE 89 HA -1.39 0.01 0.26 -0.75 4.18 2.30 2b8aA14 ILE 89 HB -0.77 0.01 0.06 -0.04 1.89 1.15 2b8aA14 ILE 89 HG12 -1.21 -0.05 -0.07 -0.04 1.49 0.13 2b8aA14 ILE 89 HG13 -0.59 0.01 0.12 -0.04 1.21 0.71 2b8aA14 ILE 89 HG23 -0.25 0.01 0.00 -0.04 0.93 0.64 2b8aA14 ILE 89 HD13 -0.45 -0.02 -0.03 -0.04 0.88 0.35 2b8aA14 GLU 90 H -0.41 0.17 -0.82 -0.55 8.60 6.99 2b8aA14 GLU 90 HA -0.25 0.12 0.78 -0.75 4.29 4.18 2b8aA14 GLU 90 HB2 -0.22 0.19 0.10 -0.04 2.09 2.12 2b8aA14 GLU 90 HB3 -0.28 -0.03 -0.05 -0.04 1.99 1.59 2b8aA14 GLU 90 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.16 2b8aA14 GLU 90 HG3 -0.06 -0.04 -0.02 -0.04 2.34 2.17 2b8aA14 ASN 91 H -0.76 0.81 0.22 -0.55 8.53 8.26 2b8aA14 ASN 91 HA -0.48 0.05 0.63 -0.75 4.76 4.21 2b8aA14 ASN 91 HB2 -2.63 0.21 0.12 -0.04 2.88 0.54 2b8aA14 ASN 91 HB3 -1.50 -0.06 -0.04 -0.04 2.79 1.15 2b8aA14 ASN 91 HD21 -0.92 0.06 0.01 -0.04 7.03 6.14 2b8aA14 ASN 91 HD22 -0.36 -0.05 -0.01 -0.04 7.74 7.28 2b8aA14 ASN 92 H -0.47 0.66 0.02 -0.55 8.53 8.19 2b8aA14 ASN 92 HA -0.11 0.11 0.57 -0.75 4.76 4.57 2b8aA14 ASN 92 HB2 -0.03 0.00 -0.29 -0.04 2.88 2.52 2b8aA14 ASN 92 HB3 0.11 -0.08 0.18 -0.04 2.79 2.96 2b8aA14 ASN 92 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.01 2b8aA14 ASN 92 HD22 0.05 0.11 0.03 -0.04 7.74 7.89 2b8aA14 PRO 93 HA -0.14 0.04 0.36 -0.51 4.44 4.19 2b8aA14 PRO 93 HB2 0.03 -0.00 0.05 -0.04 2.28 2.32 2b8aA14 PRO 93 HB3 -0.20 0.26 0.18 -0.04 2.02 2.22 2b8aA14 PRO 93 HG2 -0.04 -0.03 -0.02 -0.04 2.03 1.90 2b8aA14 PRO 93 HG3 -0.11 0.08 0.04 -0.04 2.03 1.99 2b8aA14 PRO 93 HD2 -0.09 0.05 0.03 -0.04 3.68 3.62 2b8aA14 PRO 93 HD3 -0.20 0.25 -0.29 -0.04 3.65 3.36 2b8aA14 THR 94 H 0.05 0.07 -0.44 -0.55 8.28 7.41 2b8aA14 THR 94 HA 0.04 0.22 0.73 -0.75 4.39 4.63 2b8aA14 THR 94 HB -0.01 -0.00 0.11 -0.04 4.32 4.38 2b8aA14 THR 94 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 2b8aA14 VAL 95 H 0.25 0.22 -0.47 -0.55 8.24 7.69 2b8aA14 VAL 95 HA 0.05 0.02 0.38 -0.75 4.13 3.82 2b8aA14 VAL 95 HB 0.23 0.03 0.08 -0.04 2.12 2.41 2b8aA14 VAL 95 HG13 0.57 0.04 -0.06 -0.04 0.97 1.48 2b8aA14 VAL 95 HG23 0.00 -0.04 -0.07 -0.04 0.95 0.80 2b8aA14 LYS 96 H -0.07 0.23 0.13 -0.55 8.42 8.15 2b8aA14 LYS 96 HA -0.52 -0.00 0.51 -0.75 4.32 3.55 2b8aA14 LYS 96 HB2 -0.34 -0.07 -0.04 -0.04 1.87 1.38 2b8aA14 LYS 96 HB3 -0.54 0.15 -0.13 -0.04 1.79 1.23 2b8aA14 LYS 96 HG2 -0.16 0.22 -0.12 -0.04 1.46 1.36 2b8aA14 LYS 96 HG3 -0.13 -0.02 0.15 -0.04 1.46 1.42 2b8aA14 LYS 96 HD2 -0.11 -0.05 -0.03 -0.04 1.69 1.45 2b8aA14 LYS 96 HD3 -0.19 -0.02 -0.06 -0.04 1.68 1.38 2b8aA14 LYS 96 HE2 -0.10 -0.05 -0.02 -0.04 2.99 2.79 2b8aA14 LYS 96 HE3 -0.11 0.10 -0.02 -0.04 2.99 2.91 2b8aA14 ALA 97 H 0.01 0.11 0.04 -0.55 8.40 8.02 2b8aA14 ALA 97 HA 0.08 0.02 0.32 -0.75 4.34 4.00 2b8aA14 ALA 97 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 2b8aA14 SER 98 H 0.06 0.07 0.08 -0.55 8.46 8.12 2b8aA14 SER 98 HA 0.06 -0.04 0.38 -0.75 4.49 4.13 2b8aA14 SER 98 HB2 0.01 0.32 -0.11 -0.04 3.95 4.12 2b8aA14 SER 98 HB3 0.02 -0.10 0.03 -0.04 3.93 3.84 2b8aA14 GLY 99 H 0.11 0.11 -0.02 -0.55 8.43 8.09 2b8aA14 GLY 99 HA2 0.31 0.15 0.39 -0.51 4.01 4.35 2b8aA14 GLY 99 HA3 0.17 0.02 0.32 -0.51 4.01 4.02 2b8aA14 TYR 100 H 0.17 0.65 -0.29 -0.55 8.29 8.27 2b8aA14 TYR 100 HA 0.06 0.01 0.28 -0.75 4.56 4.16 2b8aA14 TYR 100 HB2 0.09 -0.01 -0.19 -0.04 3.06 2.90 2b8aA14 TYR 100 HB3 0.03 0.09 0.19 -0.04 2.98 3.26 2b8aA14 TYR 100 HD2 0.08 -0.01 -0.07 -0.04 7.15 7.10 2b8aA14 TYR 100 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.83 2b8aA14 GLN 101 H -0.09 0.13 -0.07 -0.55 8.47 7.89 2b8aA14 GLN 101 HA 0.04 0.13 0.65 -0.75 4.36 4.43 2b8aA14 GLN 101 HB2 -0.04 -0.02 0.17 -0.04 2.15 2.22 2b8aA14 GLN 101 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 2b8aA14 GLN 101 HG2 0.03 0.03 -0.12 -0.04 2.40 2.30 2b8aA14 GLN 101 HG3 0.01 -0.11 -0.12 -0.04 2.39 2.13 2b8aA14 GLN 101 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2b8aA14 GLN 101 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 2b8aA14 SER 102 H 0.10 0.26 0.09 -0.55 8.46 8.36 2b8aA14 SER 102 HA 0.01 0.04 0.30 -0.75 4.49 4.09 2b8aA14 SER 102 HB2 0.09 -0.14 0.12 -0.04 3.95 3.99 2b8aA14 SER 102 HB3 0.22 0.05 0.06 -0.04 3.93 4.22 2b8aA14 SER 103 H 0.03 0.05 0.07 -0.55 8.46 8.07 2b8aA14 SER 103 HA 0.02 -0.10 0.39 -0.75 4.49 4.05 2b8aA14 SER 103 HB2 0.02 -0.04 -0.20 -0.04 3.95 3.69 2b8aA14 SER 103 HB3 0.01 0.21 0.16 -0.04 3.93 4.27 2b8aA14 GLN 104 H 0.00 0.06 0.04 -0.55 8.47 8.03 2b8aA14 GLN 104 HA -0.00 0.13 0.50 -0.75 4.36 4.23 2b8aA14 GLN 104 HB2 -0.02 0.09 -0.43 -0.04 2.15 1.75 2b8aA14 GLN 104 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.06 2b8aA14 GLN 104 HG2 -0.02 -0.05 0.08 -0.04 2.40 2.38 2b8aA14 GLN 104 HG3 -0.01 -0.02 0.15 -0.04 2.39 2.46 2b8aA14 GLN 104 HE21 -0.01 -0.02 0.07 -0.04 6.97 6.97 2b8aA14 GLN 104 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 2b8aA14 LYS 105 H 0.00 0.13 -0.01 -0.55 8.42 7.99 2b8aA14 LYS 105 HA 0.00 0.23 0.78 -0.75 4.32 4.58 2b8aA14 LYS 105 HB2 0.01 0.07 0.20 -0.04 1.87 2.10 2b8aA14 LYS 105 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 2b8aA14 LYS 105 HG2 0.01 -0.03 -0.13 -0.04 1.46 1.27 2b8aA14 LYS 105 HG3 0.01 0.07 -0.02 -0.04 1.46 1.48 2b8aA14 LYS 105 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 2b8aA14 LYS 105 HD3 0.01 -0.17 0.04 -0.04 1.68 1.51 2b8aA14 LYS 105 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 2b8aA14 LYS 105 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2b8aA14 LYS 106 H -0.00 0.08 -0.61 -0.55 8.42 7.33 2b8aA14 LYS 106 HA -0.00 -0.01 0.29 -0.75 4.32 3.85 2b8aA14 LYS 106 HB2 0.00 0.11 -0.38 -0.04 1.87 1.55 2b8aA14 LYS 106 HB3 0.00 -0.01 0.09 -0.04 1.79 1.82 2b8aA14 LYS 106 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2b8aA14 LYS 106 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 2b8aA14 LYS 106 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 2b8aA14 LYS 106 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2b8aA14 LYS 106 HE2 -0.00 -0.00 -0.10 -0.04 2.99 2.84 2b8aA14 LYS 106 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2b8aA14 SER 107 H 0.00 0.19 -0.01 -0.55 8.46 8.10 2b8aA14 SER 107 HA 0.00 0.14 0.76 -0.75 4.49 4.64 2b8aA14 SER 107 HB2 0.00 -0.04 -0.36 -0.04 3.95 3.52 2b8aA14 SER 107 HB3 0.00 0.02 -0.06 -0.04 3.93 3.86 2b8aA14 CYS 108 H 0.00 0.16 0.09 -0.55 8.50 8.20 2b8aA14 CYS 108 HA 0.00 0.15 0.69 -0.75 4.58 4.67 2b8aA14 CYS 108 HB2 0.00 -0.00 0.07 -0.04 2.97 3.00 2b8aA14 CYS 108 HB3 0.00 -0.02 0.13 -0.04 2.97 3.04 2b8aA14 ALA 109 H 0.00 0.18 0.17 -0.55 8.40 8.20 2b8aA14 ALA 109 HA 0.00 0.12 0.39 -0.75 4.34 4.11 2b8aA14 ALA 109 HB3 0.00 0.02 -0.07 -0.04 1.41 1.33 2b8aA14 GLU 110 H 0.00 0.15 0.04 -0.55 8.60 8.25 2b8aA14 GLU 110 HA 0.00 0.15 0.36 -0.75 4.29 4.05 2b8aA14 GLU 110 HB2 0.00 -0.03 -0.28 -0.04 2.09 1.74 2b8aA14 GLU 110 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2b8aA14 GLU 110 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 2b8aA14 GLU 110 HG3 0.00 0.25 0.18 -0.04 2.34 2.73