============================================================================= 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. TRP 12 1.040 -4.691 8.047 14.016 -99.200 -91.000 TRP6 12 1.020 -3.956 6.491 15.629 -99.200 -91.000 TYR 14 0.840 -9.444 5.982 4.812 -99.200 -91.000 TYR 16 0.840 -7.838 -2.013 13.170 -99.200 -91.000 TYR 24 0.840 -12.460 -0.305 0.950 -99.200 -91.000 PHE 27 1.000 -7.621 0.830 -4.423 -99.200 -91.000 TRP 30 1.040 -4.185 -6.204 8.451 -99.200 -91.000 TRP6 30 1.020 -3.166 -4.567 9.811 -99.200 -91.000 PHE 38 1.000 -0.423 0.587 8.395 -99.200 -91.000 TRP 50 1.040 -7.176 11.292 3.264 -99.200 -91.000 TRP6 50 1.020 -7.904 11.288 5.508 -99.200 -91.000 HIS 53 0.900 -12.967 10.272 3.973 -99.200 -91.000 TYR 61 0.840 1.780 8.505 0.621 -99.200 -91.000 HIS 70 0.900 2.191 16.981 12.611 -99.200 -91.000 TYR 71 0.840 -1.715 10.637 13.622 -99.200 -91.000 TYR 72 0.840 5.067 8.052 10.935 -99.200 -91.000 PHE 87 1.000 2.577 4.058 6.068 -99.200 -91.000 PHE 89 1.000 -1.412 1.519 12.850 -99.200 -91.000 HIS 106 0.900 -3.120 21.005 16.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daoA12 GLY 1 HA2 -0.00 -0.01 0.20 -0.51 4.01 3.69 2daoA12 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.62 2daoA12 SER 2 H 0.00 0.19 0.01 -0.55 8.46 8.11 2daoA12 SER 2 HA -0.00 0.17 0.76 -0.75 4.49 4.67 2daoA12 SER 2 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 2daoA12 SER 2 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 2daoA12 SER 3 H -0.00 0.35 -0.11 -0.55 8.46 8.15 2daoA12 SER 3 HA -0.00 0.09 0.49 -0.75 4.49 4.32 2daoA12 SER 3 HB2 -0.00 0.05 0.02 -0.04 3.95 3.97 2daoA12 SER 3 HB3 -0.00 0.02 0.19 -0.04 3.93 4.09 2daoA12 GLY 4 H -0.00 0.46 0.07 -0.55 8.43 8.41 2daoA12 GLY 4 HA2 -0.00 0.19 0.82 -0.51 4.01 4.50 2daoA12 GLY 4 HA3 -0.00 0.02 0.26 -0.51 4.01 3.79 2daoA12 SER 5 H -0.00 0.25 -0.13 -0.55 8.46 8.03 2daoA12 SER 5 HA -0.00 0.01 0.33 -0.75 4.49 4.08 2daoA12 SER 5 HB2 -0.00 -0.00 0.06 -0.04 3.95 3.97 2daoA12 SER 5 HB3 -0.01 0.01 0.16 -0.04 3.93 4.05 2daoA12 SER 6 H -0.00 0.20 0.34 -0.55 8.46 8.45 2daoA12 SER 6 HA -0.01 0.11 0.74 -0.75 4.49 4.58 2daoA12 SER 6 HB2 -0.00 -0.04 0.02 -0.04 3.95 3.89 2daoA12 SER 6 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 2daoA12 GLY 7 H -0.01 0.26 0.06 -0.55 8.43 8.19 2daoA12 GLY 7 HA2 -0.02 0.17 0.92 -0.51 4.01 4.58 2daoA12 GLY 7 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 2daoA12 CYS 8 H -0.00 0.24 -0.02 -0.55 8.50 8.17 2daoA12 CYS 8 HA -0.03 0.23 0.92 -0.75 4.58 4.94 2daoA12 CYS 8 HB2 -0.01 -0.03 -0.16 -0.04 2.97 2.73 2daoA12 CYS 8 HB3 0.02 -0.04 -0.04 -0.04 2.97 2.87 2daoA12 ARG 9 H 0.02 0.31 0.16 -0.55 8.46 8.40 2daoA12 ARG 9 HA 0.10 0.12 0.84 -0.75 4.34 4.64 2daoA12 ARG 9 HB2 0.04 0.03 -0.02 -0.04 1.90 1.91 2daoA12 ARG 9 HB3 0.12 -0.03 -0.03 -0.04 1.80 1.82 2daoA12 ARG 9 HG2 0.05 -0.06 0.02 -0.04 1.67 1.64 2daoA12 ARG 9 HG3 0.02 0.14 -0.31 -0.04 1.67 1.48 2daoA12 ARG 9 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 2daoA12 ARG 9 HD3 0.01 -0.04 -0.09 -0.04 3.22 3.06 2daoA12 LEU 10 H 0.21 0.10 0.10 -0.55 8.37 8.23 2daoA12 LEU 10 HA 0.35 0.15 0.35 -0.75 4.35 4.45 2daoA12 LEU 10 HB2 0.39 0.01 0.07 -0.04 1.64 2.07 2daoA12 LEU 10 HB3 0.59 -0.27 0.11 -0.04 1.64 2.03 2daoA12 LEU 10 HG 0.27 -0.04 0.13 -0.04 1.64 1.96 2daoA12 LEU 10 HD13 0.21 0.06 0.01 -0.04 0.93 1.16 2daoA12 LEU 10 HD23 0.40 -0.01 0.07 -0.04 0.89 1.31 2daoA12 LEU 11 H 0.34 0.08 0.12 -0.55 8.37 8.37 2daoA12 LEU 11 HA -0.17 0.32 0.82 -0.75 4.35 4.57 2daoA12 LEU 11 HB2 -1.45 0.18 0.04 -0.04 1.64 0.37 2daoA12 LEU 11 HB3 -0.15 -0.08 0.17 -0.04 1.64 1.54 2daoA12 LEU 11 HG -0.32 -0.05 -0.30 -0.04 1.64 0.93 2daoA12 LEU 11 HD13 -1.08 0.01 -0.13 -0.04 0.93 -0.31 2daoA12 LEU 11 HD23 -0.47 -0.06 -0.02 -0.04 0.89 0.29 2daoA12 TRP 12 H 0.17 0.13 0.08 -0.55 7.97 7.80 2daoA12 TRP 12 HA -0.26 0.07 0.28 -0.75 4.62 3.96 2daoA12 TRP 12 HB2 -0.67 0.08 0.02 -0.04 3.23 2.62 2daoA12 TRP 12 HB3 -1.51 -0.02 0.06 -0.04 3.23 1.72 2daoA12 TRP 12 HD1 -0.04 -0.18 -0.05 -0.04 7.22 6.90 2daoA12 TRP 12 HE1 0.06 0.07 -0.08 -0.04 10.20 10.21 2daoA12 TRP 12 HE3 0.07 -0.01 -0.13 -0.04 7.59 7.48 2daoA12 TRP 12 HZ2 0.02 0.06 -0.10 -0.04 7.44 7.38 2daoA12 TRP 12 HZ3 0.14 0.08 -0.08 -0.04 7.13 7.22 2daoA12 TRP 12 HH2 -0.01 0.12 0.06 -0.04 7.19 7.32 2daoA12 ASP 13 H -0.41 -0.05 -0.77 -0.55 8.40 6.62 2daoA12 ASP 13 HA -1.02 0.09 0.48 -0.75 4.63 3.42 2daoA12 ASP 13 HB2 -0.81 -0.00 -0.07 -0.04 2.71 1.79 2daoA12 ASP 13 HB3 -0.18 0.05 -0.15 -0.04 2.70 2.37 2daoA12 TYR 14 H 0.07 0.13 -0.30 -0.55 8.29 7.64 2daoA12 TYR 14 HA -0.01 -0.01 0.22 -0.75 4.56 4.00 2daoA12 TYR 14 HB2 0.37 0.19 0.15 -0.04 3.06 3.74 2daoA12 TYR 14 HB3 0.06 0.06 0.12 -0.04 2.98 3.17 2daoA12 TYR 14 HD2 0.09 -0.01 -0.14 -0.04 7.15 7.06 2daoA12 TYR 14 HE2 0.15 -0.01 -0.10 -0.04 6.85 6.85 2daoA12 VAL 15 H -0.11 0.18 -1.18 -0.55 8.24 6.58 2daoA12 VAL 15 HA -0.22 0.02 0.28 -0.75 4.13 3.46 2daoA12 VAL 15 HB -0.19 0.07 0.12 -0.04 2.12 2.09 2daoA12 VAL 15 HG13 -0.70 -0.02 -0.16 -0.04 0.97 0.05 2daoA12 VAL 15 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.83 2daoA12 TYR 16 H -0.20 0.24 0.04 -0.55 8.29 7.82 2daoA12 TYR 16 HA -0.23 -0.01 0.30 -0.75 4.56 3.86 2daoA12 TYR 16 HB2 -0.40 0.03 0.15 -0.04 3.06 2.80 2daoA12 TYR 16 HB3 -0.26 -0.02 0.04 -0.04 2.98 2.70 2daoA12 TYR 16 HD2 -0.10 0.01 -0.05 -0.04 7.15 6.97 2daoA12 TYR 16 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 2daoA12 GLN 17 H -0.14 0.22 -0.31 -0.55 8.47 7.69 2daoA12 GLN 17 HA -0.18 -0.04 0.26 -0.75 4.36 3.65 2daoA12 GLN 17 HB2 -0.36 0.23 -0.01 -0.04 2.15 1.97 2daoA12 GLN 17 HB3 -0.23 -0.02 -0.03 -0.04 2.02 1.70 2daoA12 GLN 17 HG2 -0.11 -0.05 -0.08 -0.04 2.40 2.12 2daoA12 GLN 17 HG3 -0.09 0.00 -0.09 -0.04 2.39 2.17 2daoA12 GLN 17 HE21 -0.05 0.02 -0.06 -0.04 6.97 6.84 2daoA12 GLN 17 HE22 -0.05 -0.01 -0.05 -0.04 7.69 7.55 2daoA12 LEU 18 H -0.44 0.49 -0.42 -0.55 8.37 7.45 2daoA12 LEU 18 HA -0.56 -0.04 0.49 -0.75 4.35 3.49 2daoA12 LEU 18 HB2 -0.32 0.06 0.20 -0.04 1.64 1.54 2daoA12 LEU 18 HB3 -0.19 -0.01 0.03 -0.04 1.64 1.43 2daoA12 LEU 18 HG -0.95 0.31 0.10 -0.04 1.64 1.06 2daoA12 LEU 18 HD13 -0.08 -0.05 -0.07 -0.04 0.93 0.69 2daoA12 LEU 18 HD23 -0.52 -0.03 -0.03 -0.04 0.89 0.26 2daoA12 LEU 19 H -0.36 0.32 0.01 -0.55 8.37 7.79 2daoA12 LEU 19 HA -0.35 0.05 0.20 -0.75 4.35 3.50 2daoA12 LEU 19 HB2 -0.45 0.04 0.07 -0.04 1.64 1.27 2daoA12 LEU 19 HB3 -0.26 -0.04 -0.14 -0.04 1.64 1.16 2daoA12 LEU 19 HG -2.75 -0.06 -0.17 -0.04 1.64 -1.37 2daoA12 LEU 19 HD13 -1.02 0.03 -0.34 -0.04 0.93 -0.44 2daoA12 LEU 19 HD23 -0.66 0.04 -0.21 -0.04 0.89 0.01 2daoA12 SER 20 H -0.30 0.51 -0.30 -0.55 8.46 7.82 2daoA12 SER 20 HA -0.06 -0.08 0.28 -0.75 4.49 3.88 2daoA12 SER 20 HB2 -0.20 0.21 0.01 -0.04 3.95 3.92 2daoA12 SER 20 HB3 -0.12 -0.07 -0.05 -0.04 3.93 3.65 2daoA12 ASP 21 H -0.15 0.42 -0.21 -0.55 8.40 7.91 2daoA12 ASP 21 HA 0.02 -0.07 0.63 -0.75 4.63 4.46 2daoA12 ASP 21 HB2 -0.13 0.15 0.23 -0.04 2.71 2.92 2daoA12 ASP 21 HB3 0.18 -0.19 0.06 -0.04 2.70 2.71 2daoA12 SER 22 H 0.05 0.15 0.27 -0.55 8.46 8.39 2daoA12 SER 22 HA 0.06 0.20 0.42 -0.75 4.49 4.42 2daoA12 SER 22 HB2 0.04 -0.06 0.15 -0.04 3.95 4.04 2daoA12 SER 22 HB3 0.04 -0.03 0.08 -0.04 3.93 3.97 2daoA12 ARG 23 H 0.11 0.09 -0.11 -0.55 8.46 7.99 2daoA12 ARG 23 HA -0.01 0.03 0.35 -0.75 4.34 3.96 2daoA12 ARG 23 HB2 0.16 0.04 -0.01 -0.04 1.90 2.05 2daoA12 ARG 23 HB3 -0.11 0.02 0.06 -0.04 1.80 1.73 2daoA12 ARG 23 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 2daoA12 ARG 23 HG3 0.06 -0.06 0.09 -0.04 1.67 1.72 2daoA12 ARG 23 HD2 0.11 0.01 0.02 -0.04 3.22 3.32 2daoA12 ARG 23 HD3 0.03 0.02 0.01 -0.04 3.22 3.25 2daoA12 TYR 24 H 0.33 0.36 -0.94 -0.55 8.29 7.48 2daoA12 TYR 24 HA 0.17 0.06 0.77 -0.75 4.56 4.81 2daoA12 TYR 24 HB2 -0.01 0.36 0.07 -0.04 3.06 3.44 2daoA12 TYR 24 HB3 0.10 -0.11 0.15 -0.04 2.98 3.07 2daoA12 TYR 24 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.04 2daoA12 TYR 24 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 2daoA12 GLU 25 H 0.04 0.41 -0.29 -0.55 8.60 8.21 2daoA12 GLU 25 HA 0.03 0.44 0.56 -0.75 4.29 4.57 2daoA12 GLU 25 HB2 0.00 0.04 0.19 -0.04 2.09 2.29 2daoA12 GLU 25 HB3 0.00 -0.07 -0.05 -0.04 1.99 1.83 2daoA12 GLU 25 HG2 0.04 -0.09 0.09 -0.04 2.34 2.33 2daoA12 GLU 25 HG3 0.04 0.10 0.16 -0.04 2.34 2.61 2daoA12 ASN 26 H -0.09 0.17 0.01 -0.55 8.53 8.08 2daoA12 ASN 26 HA -0.10 0.06 0.27 -0.75 4.76 4.23 2daoA12 ASN 26 HB2 -0.54 0.01 -0.03 -0.04 2.88 2.28 2daoA12 ASN 26 HB3 -0.26 0.01 0.04 -0.04 2.79 2.54 2daoA12 ASN 26 HD21 -0.13 0.00 0.02 -0.04 7.03 6.89 2daoA12 ASN 26 HD22 -0.10 0.01 0.02 -0.04 7.74 7.63 2daoA12 PHE 27 H -0.03 0.04 -0.79 -0.55 8.34 7.01 2daoA12 PHE 27 HA 0.03 0.04 0.60 -0.75 4.62 4.53 2daoA12 PHE 27 HB2 0.09 0.12 -0.01 -0.04 3.15 3.31 2daoA12 PHE 27 HB3 0.10 -0.07 -0.01 -0.04 3.06 3.03 2daoA12 PHE 27 HD2 0.01 0.02 -0.02 -0.04 7.28 7.25 2daoA12 PHE 27 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.24 2daoA12 PHE 27 HZ -0.00 0.01 -0.05 -0.04 7.32 7.24 2daoA12 ILE 28 H 0.15 0.37 -0.12 -0.55 8.25 8.10 2daoA12 ILE 28 HA 0.07 -0.07 0.75 -0.75 4.18 4.17 2daoA12 ILE 28 HB 0.13 -0.05 -0.16 -0.04 1.89 1.77 2daoA12 ILE 28 HG12 -0.09 0.03 -0.26 -0.04 1.49 1.13 2daoA12 ILE 28 HG13 0.10 0.12 -0.13 -0.04 1.21 1.26 2daoA12 ILE 28 HG23 0.02 0.09 -0.00 -0.04 0.93 1.00 2daoA12 ILE 28 HD13 0.20 -0.04 -0.16 -0.04 0.88 0.84 2daoA12 ARG 29 H 0.00 0.24 0.26 -0.55 8.46 8.41 2daoA12 ARG 29 HA -0.10 0.25 0.88 -0.75 4.34 4.62 2daoA12 ARG 29 HB2 0.06 -0.04 0.11 -0.04 1.90 1.99 2daoA12 ARG 29 HB3 0.02 0.05 -0.06 -0.04 1.80 1.77 2daoA12 ARG 29 HG2 0.02 -0.02 0.02 -0.04 1.67 1.65 2daoA12 ARG 29 HG3 0.06 0.03 -0.24 -0.04 1.67 1.47 2daoA12 ARG 29 HD2 0.03 -0.02 -0.08 -0.04 3.22 3.10 2daoA12 ARG 29 HD3 0.01 0.05 -0.13 -0.04 3.22 3.11 2daoA12 TRP 30 H 0.17 0.18 0.13 -0.55 7.97 7.90 2daoA12 TRP 30 HA 0.15 0.09 0.66 -0.75 4.62 4.76 2daoA12 TRP 30 HB2 0.04 0.02 0.14 -0.04 3.23 3.39 2daoA12 TRP 30 HB3 0.07 -0.10 -0.09 -0.04 3.23 3.07 2daoA12 TRP 30 HD1 -0.01 0.06 -0.04 -0.04 7.22 7.18 2daoA12 TRP 30 HE1 -0.15 0.04 -0.21 -0.04 10.20 9.83 2daoA12 TRP 30 HE3 0.21 0.21 -0.38 -0.04 7.59 7.59 2daoA12 TRP 30 HZ2 -0.13 -0.02 -0.08 -0.04 7.44 7.17 2daoA12 TRP 30 HZ3 0.44 0.23 -0.65 -0.04 7.13 7.11 2daoA12 TRP 30 HH2 0.17 0.02 -0.08 -0.04 7.19 7.27 2daoA12 GLU 31 H 0.38 0.48 0.40 -0.55 8.60 9.32 2daoA12 GLU 31 HA 0.13 0.12 0.53 -0.75 4.29 4.32 2daoA12 GLU 31 HB2 0.16 0.00 -0.13 -0.04 2.09 2.07 2daoA12 GLU 31 HB3 0.08 -0.02 -0.09 -0.04 1.99 1.92 2daoA12 GLU 31 HG2 0.08 -0.01 -0.10 -0.04 2.34 2.27 2daoA12 GLU 31 HG3 0.00 0.02 -0.23 -0.04 2.34 2.09 2daoA12 ASP 32 H 0.27 0.40 0.04 -0.55 8.40 8.56 2daoA12 ASP 32 HA 0.09 0.24 0.85 -0.75 4.63 5.05 2daoA12 ASP 32 HB2 0.10 0.01 0.10 -0.04 2.71 2.88 2daoA12 ASP 32 HB3 0.06 -0.09 0.10 -0.04 2.70 2.73 2daoA12 LYS 33 H 0.06 0.32 -0.10 -0.55 8.42 8.15 2daoA12 LYS 33 HA -0.31 0.05 0.32 -0.75 4.32 3.62 2daoA12 LYS 33 HB2 -0.07 0.01 0.08 -0.04 1.87 1.84 2daoA12 LYS 33 HB3 -0.19 0.07 -0.04 -0.04 1.79 1.58 2daoA12 LYS 33 HG2 -0.27 -0.04 -0.01 -0.04 1.46 1.10 2daoA12 LYS 33 HG3 -0.14 0.06 0.01 -0.04 1.46 1.34 2daoA12 LYS 33 HD2 -0.55 0.05 -0.01 -0.04 1.69 1.13 2daoA12 LYS 33 HD3 -0.38 0.02 -0.00 -0.04 1.68 1.28 2daoA12 LYS 33 HE2 -0.89 -0.05 0.09 -0.04 2.99 2.10 2daoA12 LYS 33 HE3 -2.63 -0.02 -0.04 -0.04 2.99 0.26 2daoA12 GLU 34 H -0.01 0.02 -0.50 -0.55 8.60 7.56 2daoA12 GLU 34 HA -0.03 0.07 0.34 -0.75 4.29 3.91 2daoA12 GLU 34 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 2daoA12 GLU 34 HB3 0.00 0.06 -0.00 -0.04 1.99 2.01 2daoA12 GLU 34 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 2daoA12 GLU 34 HG3 0.00 0.03 0.01 -0.04 2.34 2.35 2daoA12 SER 35 H 0.04 0.32 -0.20 -0.55 8.46 8.07 2daoA12 SER 35 HA 0.05 0.27 0.85 -0.75 4.49 4.90 2daoA12 SER 35 HB2 0.08 -0.07 0.06 -0.04 3.95 3.97 2daoA12 SER 35 HB3 0.08 0.02 0.10 -0.04 3.93 4.10 2daoA12 LYS 36 H -0.03 0.50 -0.39 -0.55 8.42 7.95 2daoA12 LYS 36 HA -0.26 -0.04 0.25 -0.75 4.32 3.51 2daoA12 LYS 36 HB2 0.19 0.25 -0.25 -0.04 1.87 2.02 2daoA12 LYS 36 HB3 0.35 -0.11 0.21 -0.04 1.79 2.20 2daoA12 LYS 36 HG2 -0.26 -0.08 0.03 -0.04 1.46 1.10 2daoA12 LYS 36 HG3 -0.15 0.13 0.02 -0.04 1.46 1.43 2daoA12 LYS 36 HD2 0.02 0.12 -0.08 -0.04 1.69 1.70 2daoA12 LYS 36 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.53 2daoA12 LYS 36 HE2 -0.06 -0.07 -0.01 -0.04 2.99 2.80 2daoA12 LYS 36 HE3 -0.08 -0.05 -0.00 -0.04 2.99 2.81 2daoA12 ILE 37 H 0.29 0.26 -0.38 -0.55 8.25 7.87 2daoA12 ILE 37 HA 0.43 0.19 1.00 -0.75 4.18 5.05 2daoA12 ILE 37 HB 0.19 -0.24 0.11 -0.04 1.89 1.91 2daoA12 ILE 37 HG12 0.12 -0.01 0.01 -0.04 1.49 1.57 2daoA12 ILE 37 HG13 0.16 0.11 -0.21 -0.04 1.21 1.23 2daoA12 ILE 37 HG23 0.04 0.02 -0.14 -0.04 0.93 0.81 2daoA12 ILE 37 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.85 2daoA12 PHE 38 H 0.18 0.70 0.43 -0.55 8.34 9.10 2daoA12 PHE 38 HA 0.09 0.02 1.08 -0.75 4.62 5.06 2daoA12 PHE 38 HB2 -0.24 0.04 0.03 -0.04 3.15 2.93 2daoA12 PHE 38 HB3 -0.61 -0.01 -0.16 -0.04 3.06 2.24 2daoA12 PHE 38 HD2 0.24 0.03 -0.08 -0.04 7.28 7.43 2daoA12 PHE 38 HE2 -0.48 -0.02 -0.15 -0.04 7.38 6.69 2daoA12 PHE 38 HZ -0.52 -0.02 -0.10 -0.04 7.32 6.63 2daoA12 ARG 39 H 0.09 0.41 0.25 -0.55 8.46 8.66 2daoA12 ARG 39 HA -0.25 0.20 0.89 -0.75 4.34 4.43 2daoA12 ARG 39 HB2 -0.13 -0.04 -0.13 -0.04 1.90 1.57 2daoA12 ARG 39 HB3 -0.03 -0.06 0.01 -0.04 1.80 1.67 2daoA12 ARG 39 HG2 -0.11 0.05 -0.36 -0.04 1.67 1.20 2daoA12 ARG 39 HG3 -0.20 0.21 -0.17 -0.04 1.67 1.48 2daoA12 ARG 39 HD2 -0.06 -0.10 -0.10 -0.04 3.22 2.92 2daoA12 ARG 39 HD3 -0.04 -0.05 -0.18 -0.04 3.22 2.91 2daoA12 ILE 40 H -0.06 0.38 0.20 -0.55 8.25 8.22 2daoA12 ILE 40 HA 0.12 0.07 0.58 -0.75 4.18 4.20 2daoA12 ILE 40 HB 0.02 0.03 0.21 -0.04 1.89 2.10 2daoA12 ILE 40 HG12 0.24 0.04 -0.01 -0.04 1.49 1.71 2daoA12 ILE 40 HG13 0.42 -0.00 0.01 -0.04 1.21 1.60 2daoA12 ILE 40 HG23 0.04 -0.00 -0.21 -0.04 0.93 0.71 2daoA12 ILE 40 HD13 0.40 -0.02 -0.01 -0.04 0.88 1.21 2daoA12 VAL 41 H 0.06 0.26 0.42 -0.55 8.24 8.44 2daoA12 VAL 41 HA -0.00 -0.02 0.34 -0.75 4.13 3.69 2daoA12 VAL 41 HB 0.05 0.11 -0.09 -0.04 2.12 2.15 2daoA12 VAL 41 HG13 -0.01 -0.05 -0.00 -0.04 0.97 0.86 2daoA12 VAL 41 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 2daoA12 ASP 42 H 0.12 0.41 -0.11 -0.55 8.40 8.27 2daoA12 ASP 42 HA 0.03 0.19 0.71 -0.75 4.63 4.80 2daoA12 ASP 42 HB2 0.07 0.20 -0.13 -0.04 2.71 2.80 2daoA12 ASP 42 HB3 0.28 -0.04 0.13 -0.04 2.70 3.02 2daoA12 PRO 43 HA 0.03 0.08 0.52 -0.51 4.44 4.56 2daoA12 PRO 43 HB2 -0.20 -0.03 0.05 -0.04 2.28 2.06 2daoA12 PRO 43 HB3 -0.46 0.08 0.14 -0.04 2.02 1.74 2daoA12 PRO 43 HG2 -0.10 -0.05 0.17 -0.04 2.03 2.01 2daoA12 PRO 43 HG3 -0.27 0.12 0.11 -0.04 2.03 1.95 2daoA12 PRO 43 HD2 -0.03 0.15 0.24 -0.04 3.68 4.00 2daoA12 PRO 43 HD3 -0.09 0.39 0.05 -0.04 3.65 3.96 2daoA12 ASN 44 H 0.01 0.24 0.03 -0.55 8.53 8.27 2daoA12 ASN 44 HA 0.05 0.05 0.39 -0.75 4.76 4.50 2daoA12 ASN 44 HB2 0.03 0.00 0.14 -0.04 2.88 3.01 2daoA12 ASN 44 HB3 0.05 0.03 0.02 -0.04 2.79 2.85 2daoA12 ASN 44 HD21 0.04 -0.06 0.07 -0.04 7.03 7.03 2daoA12 ASN 44 HD22 0.03 0.04 0.04 -0.04 7.74 7.81 2daoA12 GLY 45 H 0.10 0.01 -0.69 -0.55 8.43 7.32 2daoA12 GLY 45 HA2 0.05 0.19 0.72 -0.51 4.01 4.46 2daoA12 GLY 45 HA3 0.30 0.06 0.21 -0.51 4.01 4.07 2daoA12 LEU 46 H 0.03 0.44 0.10 -0.55 8.37 8.40 2daoA12 LEU 46 HA -0.43 0.08 0.48 -0.75 4.35 3.72 2daoA12 LEU 46 HB2 0.11 0.08 0.12 -0.04 1.64 1.91 2daoA12 LEU 46 HB3 0.09 -0.07 0.24 -0.04 1.64 1.86 2daoA12 LEU 46 HG 0.19 -0.06 -0.31 -0.04 1.64 1.42 2daoA12 LEU 46 HD13 0.19 0.00 -0.06 -0.04 0.93 1.02 2daoA12 LEU 46 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.94 2daoA12 ALA 47 H 0.07 0.59 0.11 -0.55 8.40 8.62 2daoA12 ALA 47 HA 0.17 -0.04 0.30 -0.75 4.34 4.02 2daoA12 ALA 47 HB3 0.14 0.03 -0.01 -0.04 1.41 1.53 2daoA12 ARG 48 H 0.00 0.20 -0.61 -0.55 8.46 7.50 2daoA12 ARG 48 HA -0.00 0.06 0.34 -0.75 4.34 3.98 2daoA12 ARG 48 HB2 -0.08 0.26 0.09 -0.04 1.90 2.13 2daoA12 ARG 48 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 2daoA12 ARG 48 HG2 0.00 -0.02 0.09 -0.04 1.67 1.70 2daoA12 ARG 48 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 2daoA12 ARG 48 HD2 0.03 0.04 0.13 -0.04 3.22 3.38 2daoA12 ARG 48 HD3 -0.00 0.02 0.18 -0.04 3.22 3.37 2daoA12 LEU 49 H -0.04 0.53 -0.27 -0.55 8.37 8.04 2daoA12 LEU 49 HA 0.05 0.01 0.47 -0.75 4.35 4.12 2daoA12 LEU 49 HB2 0.25 0.02 0.11 -0.04 1.64 1.98 2daoA12 LEU 49 HB3 0.28 -0.04 0.05 -0.04 1.64 1.89 2daoA12 LEU 49 HG -0.23 0.11 0.18 -0.04 1.64 1.65 2daoA12 LEU 49 HD13 -0.23 -0.03 0.05 -0.04 0.93 0.68 2daoA12 LEU 49 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2daoA12 TRP 50 H 0.16 0.31 -0.07 -0.55 7.97 7.82 2daoA12 TRP 50 HA -0.68 0.05 0.38 -0.75 4.62 3.62 2daoA12 TRP 50 HB2 -0.51 -0.04 0.02 -0.04 3.23 2.66 2daoA12 TRP 50 HB3 -0.17 0.03 0.12 -0.04 3.23 3.17 2daoA12 TRP 50 HD1 -0.13 -0.02 -0.16 -0.04 7.22 6.87 2daoA12 TRP 50 HE1 -0.10 0.04 -0.10 -0.04 10.20 9.99 2daoA12 TRP 50 HE3 -0.84 -0.01 0.01 -0.04 7.59 6.72 2daoA12 TRP 50 HZ2 -0.04 0.06 -0.02 -0.04 7.44 7.40 2daoA12 TRP 50 HZ3 0.06 0.35 -0.00 -0.04 7.13 7.50 2daoA12 TRP 50 HH2 0.05 -0.03 -0.22 -0.04 7.19 6.95 2daoA12 GLY 51 H -0.03 0.75 -0.06 -0.55 8.43 8.54 2daoA12 GLY 51 HA2 -0.61 0.06 0.38 -0.51 4.01 3.33 2daoA12 GLY 51 HA3 -0.17 0.11 0.25 -0.51 4.01 3.70 2daoA12 ASN 52 H -0.17 0.60 -0.23 -0.55 8.53 8.18 2daoA12 ASN 52 HA -0.11 -0.06 0.30 -0.75 4.76 4.14 2daoA12 ASN 52 HB2 -0.04 0.11 0.17 -0.04 2.88 3.08 2daoA12 ASN 52 HB3 -0.05 0.10 0.26 -0.04 2.79 3.06 2daoA12 ASN 52 HD21 0.05 0.02 0.03 -0.04 7.03 7.09 2daoA12 ASN 52 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.65 2daoA12 HIS 53 H -0.19 0.42 -0.07 -0.55 8.41 8.02 2daoA12 HIS 53 HA -0.10 0.02 0.43 -0.75 4.63 4.23 2daoA12 HIS 53 HB2 -0.09 -0.02 0.15 -0.04 3.26 3.26 2daoA12 HIS 53 HB3 -0.07 -0.02 0.14 -0.04 3.20 3.21 2daoA12 HIS 53 HD2 -0.07 0.02 0.04 -0.04 6.97 6.91 2daoA12 HIS 53 HE1 -0.80 -0.01 0.01 -0.04 7.75 6.90 2daoA12 LYS 54 H -0.69 0.15 -1.01 -0.55 8.42 6.31 2daoA12 LYS 54 HA -0.30 0.12 0.72 -0.75 4.32 4.10 2daoA12 LYS 54 HB2 -1.05 0.08 0.22 -0.04 1.87 1.08 2daoA12 LYS 54 HB3 -0.54 -0.09 0.15 -0.04 1.79 1.26 2daoA12 LYS 54 HG2 -1.18 -0.00 -0.05 -0.04 1.46 0.18 2daoA12 LYS 54 HG3 -2.00 -0.10 -0.02 -0.04 1.46 -0.70 2daoA12 LYS 54 HD2 -0.30 0.04 0.08 -0.04 1.69 1.47 2daoA12 LYS 54 HD3 -0.34 -0.03 0.02 -0.04 1.68 1.29 2daoA12 LYS 54 HE2 -0.31 -0.05 0.02 -0.04 2.99 2.61 2daoA12 LYS 54 HE3 -0.13 0.01 0.02 -0.04 2.99 2.85 2daoA12 ASN 55 H -0.18 0.37 -0.41 -0.55 8.53 7.77 2daoA12 ASN 55 HA -0.09 -0.00 0.33 -0.75 4.76 4.24 2daoA12 ASN 55 HB2 -0.09 0.12 0.02 -0.04 2.88 2.89 2daoA12 ASN 55 HB3 -0.06 -0.10 0.17 -0.04 2.79 2.76 2daoA12 ASN 55 HD21 -0.06 0.00 -0.10 -0.04 7.03 6.83 2daoA12 ASN 55 HD22 -0.05 -0.00 -0.04 -0.04 7.74 7.61 2daoA12 ARG 56 H -0.18 0.61 -0.37 -0.55 8.46 7.96 2daoA12 ARG 56 HA -0.07 0.15 0.85 -0.75 4.34 4.52 2daoA12 ARG 56 HB2 -0.19 0.00 0.03 -0.04 1.90 1.70 2daoA12 ARG 56 HB3 -0.06 -0.17 -0.03 -0.04 1.80 1.50 2daoA12 ARG 56 HG2 -0.12 0.35 -0.33 -0.04 1.67 1.52 2daoA12 ARG 56 HG3 -0.13 -0.03 -0.06 -0.04 1.67 1.42 2daoA12 ARG 56 HD2 -0.04 0.03 -0.02 -0.04 3.22 3.16 2daoA12 ARG 56 HD3 -0.02 -0.13 -0.07 -0.04 3.22 2.96 2daoA12 THR 57 H -0.05 0.26 -0.12 -0.55 8.28 7.82 2daoA12 THR 57 HA -0.04 0.09 0.32 -0.75 4.39 4.01 2daoA12 THR 57 HB -0.02 0.04 0.06 -0.04 4.32 4.36 2daoA12 THR 57 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.15 2daoA12 ASN 58 H -0.02 0.09 -0.34 -0.55 8.53 7.71 2daoA12 ASN 58 HA 0.01 0.19 0.61 -0.75 4.76 4.82 2daoA12 ASN 58 HB2 -0.00 -0.00 0.01 -0.04 2.88 2.85 2daoA12 ASN 58 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 2daoA12 ASN 58 HD21 0.00 0.01 0.00 -0.04 7.03 7.01 2daoA12 ASN 58 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 2daoA12 MET 59 H -0.00 0.47 -0.76 -0.55 8.47 7.63 2daoA12 MET 59 HA 0.04 0.00 0.44 -0.75 4.52 4.25 2daoA12 MET 59 HB2 -0.03 0.06 0.08 -0.04 2.15 2.23 2daoA12 MET 59 HB3 0.01 0.04 0.07 -0.04 2.03 2.11 2daoA12 MET 59 HG2 0.23 -0.03 -0.05 -0.04 2.63 2.73 2daoA12 MET 59 HG3 0.19 -0.13 -0.39 -0.04 2.56 2.18 2daoA12 MET 59 HE3 -0.04 0.03 -0.08 -0.04 2.10 1.96 2daoA12 THR 60 H 0.06 0.22 0.24 -0.55 8.28 8.25 2daoA12 THR 60 HA 0.09 0.20 0.75 -0.75 4.39 4.68 2daoA12 THR 60 HB 0.07 -0.08 0.09 -0.04 4.32 4.37 2daoA12 THR 60 HG23 0.04 0.06 -0.08 -0.04 1.22 1.20 2daoA12 TYR 61 H 0.19 0.24 0.14 -0.55 8.29 8.32 2daoA12 TYR 61 HA 0.03 0.09 0.40 -0.75 4.56 4.31 2daoA12 TYR 61 HB2 0.05 0.05 0.10 -0.04 3.06 3.21 2daoA12 TYR 61 HB3 0.04 0.02 0.12 -0.04 2.98 3.12 2daoA12 TYR 61 HD2 0.05 0.03 -0.02 -0.04 7.15 7.16 2daoA12 TYR 61 HE2 0.12 0.06 -0.00 -0.04 6.85 6.99 2daoA12 GLU 62 H 0.12 0.11 -0.20 -0.55 8.60 8.08 2daoA12 GLU 62 HA -0.07 0.07 0.35 -0.75 4.29 3.89 2daoA12 GLU 62 HB2 0.07 -0.00 0.09 -0.04 2.09 2.20 2daoA12 GLU 62 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 2daoA12 GLU 62 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 2daoA12 GLU 62 HG3 -0.01 0.04 -0.08 -0.04 2.34 2.26 2daoA12 LYS 63 H -0.01 0.20 -0.41 -0.55 8.42 7.65 2daoA12 LYS 63 HA -0.03 0.16 0.63 -0.75 4.32 4.32 2daoA12 LYS 63 HB2 0.04 0.05 0.10 -0.04 1.87 2.02 2daoA12 LYS 63 HB3 0.03 0.06 0.15 -0.04 1.79 1.98 2daoA12 LYS 63 HG2 0.00 0.04 -0.04 -0.04 1.46 1.43 2daoA12 LYS 63 HG3 0.02 -0.11 0.02 -0.04 1.46 1.34 2daoA12 LYS 63 HD2 0.03 0.01 0.06 -0.04 1.69 1.74 2daoA12 LYS 63 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 2daoA12 LYS 63 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2daoA12 LYS 63 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2daoA12 MET 64 H -0.14 0.22 -0.35 -0.55 8.47 7.66 2daoA12 MET 64 HA -0.18 0.19 0.68 -0.75 4.52 4.45 2daoA12 MET 64 HB2 -0.05 0.07 -0.01 -0.04 2.15 2.11 2daoA12 MET 64 HB3 -0.27 -0.10 0.22 -0.04 2.03 1.85 2daoA12 MET 64 HG2 -0.59 -0.07 -0.15 -0.04 2.63 1.77 2daoA12 MET 64 HG3 -1.17 0.07 -0.03 -0.04 2.56 1.39 2daoA12 MET 64 HE3 0.03 -0.01 -0.09 -0.04 2.10 1.99 2daoA12 SER 65 H -0.66 0.56 0.20 -0.55 8.46 8.02 2daoA12 SER 65 HA -0.30 -0.05 0.34 -0.75 4.49 3.73 2daoA12 SER 65 HB2 -0.15 -0.00 0.02 -0.04 3.95 3.77 2daoA12 SER 65 HB3 -1.07 -0.02 0.10 -0.04 3.93 2.90 2daoA12 ARG 66 H -0.21 0.17 -0.93 -0.55 8.46 6.95 2daoA12 ARG 66 HA -0.07 -0.00 0.28 -0.75 4.34 3.79 2daoA12 ARG 66 HB2 -0.08 0.21 -0.11 -0.04 1.90 1.88 2daoA12 ARG 66 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 2daoA12 ARG 66 HG2 -0.07 0.09 0.14 -0.04 1.67 1.79 2daoA12 ARG 66 HG3 -0.04 0.01 0.13 -0.04 1.67 1.72 2daoA12 ARG 66 HD2 -0.01 -0.08 0.09 -0.04 3.22 3.18 2daoA12 ARG 66 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 2daoA12 ALA 67 H -0.15 0.59 -0.53 -0.55 8.40 7.77 2daoA12 ALA 67 HA -0.11 0.08 0.57 -0.75 4.34 4.13 2daoA12 ALA 67 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 2daoA12 LEU 68 H -0.11 0.16 0.04 -0.55 8.37 7.92 2daoA12 LEU 68 HA 0.02 -0.06 0.31 -0.75 4.35 3.86 2daoA12 LEU 68 HB2 -0.23 0.13 0.11 -0.04 1.64 1.61 2daoA12 LEU 68 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.42 2daoA12 LEU 68 HG -0.59 0.04 -0.03 -0.04 1.64 1.02 2daoA12 LEU 68 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.82 2daoA12 LEU 68 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.56 2daoA12 ARG 69 H -0.30 0.37 -0.80 -0.55 8.46 7.17 2daoA12 ARG 69 HA -1.23 0.00 0.37 -0.75 4.34 2.73 2daoA12 ARG 69 HB2 -0.12 0.24 0.06 -0.04 1.90 2.04 2daoA12 ARG 69 HB3 -0.14 -0.01 0.01 -0.04 1.80 1.62 2daoA12 ARG 69 HG2 -0.08 -0.05 -0.05 -0.04 1.67 1.45 2daoA12 ARG 69 HG3 -0.04 0.01 -0.05 -0.04 1.67 1.55 2daoA12 ARG 69 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2daoA12 ARG 69 HD3 0.11 -0.03 0.01 -0.04 3.22 3.27 2daoA12 HIS 70 H -0.01 0.36 0.12 -0.55 8.41 8.33 2daoA12 HIS 70 HA -0.16 0.01 0.38 -0.75 4.63 4.10 2daoA12 HIS 70 HB2 -0.39 0.11 0.21 -0.04 3.26 3.14 2daoA12 HIS 70 HB3 -0.38 -0.05 -0.01 -0.04 3.20 2.72 2daoA12 HIS 70 HD2 -0.15 0.25 0.20 -0.04 6.97 7.23 2daoA12 HIS 70 HE1 -0.07 0.01 -0.01 -0.04 7.75 7.63 2daoA12 TYR 71 H -0.17 0.30 -0.41 -0.55 8.29 7.46 2daoA12 TYR 71 HA -0.14 -0.00 0.35 -0.75 4.56 4.02 2daoA12 TYR 71 HB2 -0.07 0.26 0.10 -0.04 3.06 3.31 2daoA12 TYR 71 HB3 -0.14 -0.07 -0.00 -0.04 2.98 2.73 2daoA12 TYR 71 HD2 -0.53 0.11 -0.22 -0.04 7.15 6.46 2daoA12 TYR 71 HE2 -0.59 -0.03 -0.13 -0.04 6.85 6.06 2daoA12 TYR 72 H -0.04 0.60 -0.01 -0.55 8.29 8.29 2daoA12 TYR 72 HA 0.06 0.08 0.55 -0.75 4.56 4.50 2daoA12 TYR 72 HB2 0.02 0.08 0.22 -0.04 3.06 3.34 2daoA12 TYR 72 HB3 0.03 -0.06 0.14 -0.04 2.98 3.05 2daoA12 TYR 72 HD2 0.06 -0.12 0.08 -0.04 7.15 7.13 2daoA12 TYR 72 HE2 0.04 -0.07 -0.09 -0.04 6.85 6.69 2daoA12 LYS 73 H 0.06 0.39 -0.19 -0.55 8.42 8.13 2daoA12 LYS 73 HA 0.04 0.02 0.45 -0.75 4.32 4.08 2daoA12 LYS 73 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.86 2daoA12 LYS 73 HB3 -0.06 0.20 0.17 -0.04 1.79 2.07 2daoA12 LYS 73 HG2 -0.01 -0.01 0.09 -0.04 1.46 1.48 2daoA12 LYS 73 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.35 2daoA12 LYS 73 HD2 -0.05 0.01 -0.10 -0.04 1.69 1.51 2daoA12 LYS 73 HD3 -0.02 0.03 -0.55 -0.04 1.68 1.10 2daoA12 LYS 73 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2daoA12 LYS 73 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2daoA12 LEU 74 H 0.01 0.36 -0.19 -0.55 8.37 8.00 2daoA12 LEU 74 HA -0.01 0.03 0.45 -0.75 4.35 4.08 2daoA12 LEU 74 HB2 -0.02 0.11 0.19 -0.04 1.64 1.87 2daoA12 LEU 74 HB3 -0.03 -0.03 0.12 -0.04 1.64 1.66 2daoA12 LEU 74 HG -0.07 0.02 0.00 -0.04 1.64 1.55 2daoA12 LEU 74 HD13 -0.18 -0.04 -0.04 -0.04 0.93 0.63 2daoA12 LEU 74 HD23 -0.04 -0.01 0.03 -0.04 0.89 0.83 2daoA12 ASN 75 H 0.07 0.37 -0.87 -0.55 8.53 7.55 2daoA12 ASN 75 HA 0.07 0.07 0.30 -0.75 4.76 4.44 2daoA12 ASN 75 HB2 0.04 0.21 -0.08 -0.04 2.88 3.00 2daoA12 ASN 75 HB3 0.05 -0.09 0.22 -0.04 2.79 2.93 2daoA12 ASN 75 HD21 0.03 -0.04 0.03 -0.04 7.03 7.01 2daoA12 ASN 75 HD22 0.02 -0.04 0.02 -0.04 7.74 7.70 2daoA12 ILE 76 H 0.13 0.21 -0.12 -0.55 8.25 7.92 2daoA12 ILE 76 HA 0.15 0.20 0.84 -0.75 4.18 4.62 2daoA12 ILE 76 HB 0.13 -0.08 -0.05 -0.04 1.89 1.86 2daoA12 ILE 76 HG12 0.04 0.04 -0.14 -0.04 1.49 1.38 2daoA12 ILE 76 HG13 0.02 0.11 -0.41 -0.04 1.21 0.89 2daoA12 ILE 76 HG23 0.28 -0.03 -0.15 -0.04 0.93 0.99 2daoA12 ILE 76 HD13 -0.22 -0.04 -0.06 -0.04 0.88 0.52 2daoA12 ILE 77 H 0.25 0.11 0.00 -0.55 8.25 8.07 2daoA12 ILE 77 HA 0.14 0.23 1.01 -0.75 4.18 4.82 2daoA12 ILE 77 HB 0.46 0.01 -0.01 -0.04 1.89 2.31 2daoA12 ILE 77 HG12 0.10 0.08 -0.15 -0.04 1.49 1.48 2daoA12 ILE 77 HG13 0.43 -0.12 -0.47 -0.04 1.21 1.01 2daoA12 ILE 77 HG23 -0.11 0.01 -0.18 -0.04 0.93 0.61 2daoA12 ILE 77 HD13 0.34 -0.01 -0.06 -0.04 0.88 1.10 2daoA12 ARG 78 H -0.05 0.59 0.27 -0.55 8.46 8.73 2daoA12 ARG 78 HA -0.26 0.18 1.00 -0.75 4.34 4.52 2daoA12 ARG 78 HB2 -0.03 0.03 -0.06 -0.04 1.90 1.81 2daoA12 ARG 78 HB3 -0.03 -0.00 0.18 -0.04 1.80 1.90 2daoA12 ARG 78 HG2 -0.03 -0.02 -0.07 -0.04 1.67 1.51 2daoA12 ARG 78 HG3 -0.09 -0.01 -0.37 -0.04 1.67 1.16 2daoA12 ARG 78 HD2 -0.11 0.02 0.01 -0.04 3.22 3.11 2daoA12 ARG 78 HD3 -0.04 0.03 -0.00 -0.04 3.22 3.16 2daoA12 LYS 79 H -0.62 0.20 0.08 -0.55 8.42 7.53 2daoA12 LYS 79 HA -0.12 0.12 0.78 -0.75 4.32 4.34 2daoA12 LYS 79 HB2 -0.15 -0.07 0.04 -0.04 1.87 1.64 2daoA12 LYS 79 HB3 -0.27 -0.03 0.13 -0.04 1.79 1.58 2daoA12 LYS 79 HG2 -0.02 0.14 -0.35 -0.04 1.46 1.18 2daoA12 LYS 79 HG3 0.00 0.17 0.04 -0.04 1.46 1.62 2daoA12 LYS 79 HD2 0.49 -0.08 -0.05 -0.04 1.69 2.01 2daoA12 LYS 79 HD3 0.22 -0.03 -0.05 -0.04 1.68 1.79 2daoA12 LYS 79 HE2 0.06 0.01 -0.00 -0.04 2.99 3.01 2daoA12 LYS 79 HE3 0.23 -0.09 -0.02 -0.04 2.99 3.07 2daoA12 GLU 80 H -0.14 0.19 0.10 -0.55 8.60 8.20 2daoA12 GLU 80 HA -0.07 0.07 0.40 -0.75 4.29 3.93 2daoA12 GLU 80 HB2 -0.12 0.03 0.01 -0.04 2.09 1.97 2daoA12 GLU 80 HB3 -0.07 -0.13 -0.03 -0.04 1.99 1.73 2daoA12 GLU 80 HG2 -0.08 0.06 -0.04 -0.04 2.34 2.23 2daoA12 GLU 80 HG3 -0.07 -0.03 -0.05 -0.04 2.34 2.14 2daoA12 PRO 81 HA -0.02 0.11 0.41 -0.51 4.44 4.43 2daoA12 PRO 81 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2daoA12 PRO 81 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 2daoA12 PRO 81 HG2 -0.03 -0.12 0.15 -0.04 2.03 1.99 2daoA12 PRO 81 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 2daoA12 PRO 81 HD2 -0.04 0.02 0.21 -0.04 3.68 3.83 2daoA12 PRO 81 HD3 -0.04 0.23 0.21 -0.04 3.65 4.01 2daoA12 GLY 82 H -0.04 0.04 -0.02 -0.55 8.43 7.86 2daoA12 GLY 82 HA2 -0.03 0.08 0.39 -0.51 4.01 3.94 2daoA12 GLY 82 HA3 -0.03 -0.06 0.31 -0.51 4.01 3.72 2daoA12 GLN 83 H -0.05 -0.01 -0.04 -0.55 8.47 7.82 2daoA12 GLN 83 HA -0.06 -0.04 0.30 -0.75 4.36 3.81 2daoA12 GLN 83 HB2 -0.11 -0.04 -0.04 -0.04 2.15 1.92 2daoA12 GLN 83 HB3 -0.10 0.09 -0.05 -0.04 2.02 1.92 2daoA12 GLN 83 HG2 -0.05 -0.08 0.06 -0.04 2.40 2.29 2daoA12 GLN 83 HG3 -0.06 0.01 -0.02 -0.04 2.39 2.28 2daoA12 GLN 83 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.85 2daoA12 GLN 83 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 2daoA12 ARG 84 H -0.08 0.02 0.14 -0.55 8.46 7.99 2daoA12 ARG 84 HA -0.09 0.17 0.57 -0.75 4.34 4.23 2daoA12 ARG 84 HB2 -0.06 0.01 0.14 -0.04 1.90 1.95 2daoA12 ARG 84 HB3 -0.08 0.01 0.04 -0.04 1.80 1.72 2daoA12 ARG 84 HG2 -0.09 -0.04 0.02 -0.04 1.67 1.51 2daoA12 ARG 84 HG3 -0.05 0.04 0.09 -0.04 1.67 1.70 2daoA12 ARG 84 HD2 -0.06 0.03 -0.00 -0.04 3.22 3.14 2daoA12 ARG 84 HD3 -0.05 -0.04 0.02 -0.04 3.22 3.11 2daoA12 LEU 85 H -0.13 0.15 0.17 -0.55 8.37 8.02 2daoA12 LEU 85 HA -0.32 0.01 0.33 -0.75 4.35 3.62 2daoA12 LEU 85 HB2 -0.19 0.11 -0.22 -0.04 1.64 1.31 2daoA12 LEU 85 HB3 -0.23 -0.13 0.28 -0.04 1.64 1.52 2daoA12 LEU 85 HG -0.16 -0.00 0.10 -0.04 1.64 1.53 2daoA12 LEU 85 HD13 -0.18 0.01 0.02 -0.04 0.93 0.74 2daoA12 LEU 85 HD23 -0.40 0.01 0.07 -0.04 0.89 0.53 2daoA12 LEU 86 H -0.42 0.24 -0.43 -0.55 8.37 7.20 2daoA12 LEU 86 HA -0.52 0.17 0.96 -0.75 4.35 4.20 2daoA12 LEU 86 HB2 -0.22 0.03 -0.35 -0.04 1.64 1.06 2daoA12 LEU 86 HB3 -0.24 -0.08 -0.06 -0.04 1.64 1.22 2daoA12 LEU 86 HG -0.12 -0.09 -0.09 -0.04 1.64 1.30 2daoA12 LEU 86 HD13 -0.18 0.03 -0.14 -0.04 0.93 0.60 2daoA12 LEU 86 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.63 2daoA12 PHE 87 H -0.61 0.76 0.38 -0.55 8.34 8.33 2daoA12 PHE 87 HA -0.36 0.13 0.91 -0.75 4.62 4.55 2daoA12 PHE 87 HB2 -2.71 -0.02 0.02 -0.04 3.15 0.40 2daoA12 PHE 87 HB3 -0.65 -0.02 -0.06 -0.04 3.06 2.29 2daoA12 PHE 87 HD2 -0.30 0.01 -0.13 -0.04 7.28 6.82 2daoA12 PHE 87 HE2 0.13 -0.01 -0.09 -0.04 7.38 7.36 2daoA12 PHE 87 HZ 0.26 -0.05 -0.07 -0.04 7.32 7.41 2daoA12 ARG 88 H -0.10 0.37 0.16 -0.55 8.46 8.34 2daoA12 ARG 88 HA 0.13 0.14 1.06 -0.75 4.34 4.92 2daoA12 ARG 88 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.81 2daoA12 ARG 88 HB3 -0.02 0.15 0.23 -0.04 1.80 2.12 2daoA12 ARG 88 HG2 0.10 -0.05 -0.43 -0.04 1.67 1.25 2daoA12 ARG 88 HG3 0.11 0.13 -0.09 -0.04 1.67 1.78 2daoA12 ARG 88 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 2daoA12 ARG 88 HD3 0.03 -0.04 -0.04 -0.04 3.22 3.13 2daoA12 PHE 89 H 0.46 0.50 0.13 -0.55 8.34 8.87 2daoA12 PHE 89 HA 0.27 0.03 0.70 -0.75 4.62 4.86 2daoA12 PHE 89 HB2 0.37 0.27 0.27 -0.04 3.15 4.02 2daoA12 PHE 89 HB3 0.19 0.04 0.07 -0.04 3.06 3.33 2daoA12 PHE 89 HD2 0.34 0.15 0.01 -0.04 7.28 7.74 2daoA12 PHE 89 HE2 -0.26 -0.06 -0.06 -0.04 7.38 6.96 2daoA12 PHE 89 HZ -0.18 0.12 0.02 -0.04 7.32 7.23 2daoA12 MET 90 H 0.20 0.24 0.16 -0.55 8.47 8.52 2daoA12 MET 90 HA 0.12 -0.00 0.28 -0.75 4.52 4.17 2daoA12 MET 90 HB2 0.13 0.02 0.10 -0.04 2.15 2.36 2daoA12 MET 90 HB3 0.09 -0.02 -0.01 -0.04 2.03 2.05 2daoA12 MET 90 HG2 0.06 -0.03 -0.02 -0.04 2.63 2.60 2daoA12 MET 90 HG3 0.09 0.03 0.06 -0.04 2.56 2.70 2daoA12 MET 90 HE3 0.03 -0.01 -0.06 -0.04 2.10 2.03 2daoA12 LYS 91 H 0.19 0.20 0.01 -0.55 8.42 8.26 2daoA12 LYS 91 HA 0.09 0.17 0.84 -0.75 4.32 4.66 2daoA12 LYS 91 HB2 0.09 0.02 0.04 -0.04 1.87 1.99 2daoA12 LYS 91 HB3 0.12 0.04 -0.04 -0.04 1.79 1.87 2daoA12 LYS 91 HG2 0.06 0.03 0.02 -0.04 1.46 1.52 2daoA12 LYS 91 HG3 0.05 -0.21 0.14 -0.04 1.46 1.40 2daoA12 LYS 91 HD2 0.05 0.08 0.05 -0.04 1.69 1.83 2daoA12 LYS 91 HD3 0.05 0.02 -0.02 -0.04 1.68 1.69 2daoA12 LYS 91 HE2 0.03 0.01 0.00 -0.04 2.99 3.00 2daoA12 LYS 91 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 2daoA12 THR 92 H 0.04 0.11 0.13 -0.55 8.28 8.01 2daoA12 THR 92 HA -0.07 0.19 0.44 -0.75 4.39 4.19 2daoA12 THR 92 HB -0.01 -0.03 0.15 -0.04 4.32 4.39 2daoA12 THR 92 HG23 -0.13 -0.08 -0.04 -0.04 1.22 0.93 2daoA12 PRO 93 HA 0.46 0.14 0.39 -0.51 4.44 4.92 2daoA12 PRO 93 HB2 -0.83 -0.00 -0.07 -0.04 2.28 1.34 2daoA12 PRO 93 HB3 -0.31 0.08 0.05 -0.04 2.02 1.79 2daoA12 PRO 93 HG2 -0.69 -0.02 0.08 -0.04 2.03 1.36 2daoA12 PRO 93 HG3 -1.10 0.08 0.07 -0.04 2.03 1.04 2daoA12 PRO 93 HD2 -0.37 0.05 0.24 -0.04 3.68 3.57 2daoA12 PRO 93 HD3 -0.38 0.35 0.23 -0.04 3.65 3.81 2daoA12 ASP 94 H -0.19 0.15 -0.14 -0.55 8.40 7.67 2daoA12 ASP 94 HA -0.04 0.13 0.45 -0.75 4.63 4.42 2daoA12 ASP 94 HB2 -0.16 -0.03 0.03 -0.04 2.71 2.51 2daoA12 ASP 94 HB3 -0.07 0.07 -0.00 -0.04 2.70 2.65 2daoA12 GLU 95 H 0.01 0.06 -0.58 -0.55 8.60 7.53 2daoA12 GLU 95 HA 0.02 0.20 0.63 -0.75 4.29 4.39 2daoA12 GLU 95 HB2 0.00 -0.00 -0.00 -0.04 2.09 2.05 2daoA12 GLU 95 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 2daoA12 GLU 95 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2daoA12 GLU 95 HG3 0.04 0.06 -0.29 -0.04 2.34 2.11 2daoA12 ILE 96 H 0.10 0.39 -0.05 -0.55 8.25 8.14 2daoA12 ILE 96 HA 0.06 0.06 0.33 -0.75 4.18 3.88 2daoA12 ILE 96 HB 0.07 -0.00 0.05 -0.04 1.89 1.97 2daoA12 ILE 96 HG12 0.31 -0.03 -0.04 -0.04 1.49 1.68 2daoA12 ILE 96 HG13 0.28 -0.03 0.11 -0.04 1.21 1.53 2daoA12 ILE 96 HG23 0.11 0.07 -0.04 -0.04 0.93 1.03 2daoA12 ILE 96 HD13 0.11 -0.01 -0.26 -0.04 0.88 0.68 2daoA12 MET 97 H 0.12 0.08 -0.98 -0.55 8.47 7.14 2daoA12 MET 97 HA 0.10 0.06 0.52 -0.75 4.52 4.44 2daoA12 MET 97 HB2 0.13 -0.14 -0.02 -0.04 2.15 2.07 2daoA12 MET 97 HB3 0.27 0.00 -0.04 -0.04 2.03 2.22 2daoA12 MET 97 HG2 0.12 0.06 -0.05 -0.04 2.63 2.73 2daoA12 MET 97 HG3 0.07 0.15 0.01 -0.04 2.56 2.75 2daoA12 MET 97 HE3 0.12 0.02 -0.10 -0.04 2.10 2.09 2daoA12 SER 98 H 0.04 0.41 0.00 -0.55 8.46 8.37 2daoA12 SER 98 HA 0.03 0.15 0.87 -0.75 4.49 4.78 2daoA12 SER 98 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 2daoA12 SER 98 HB3 0.02 -0.03 -0.05 -0.04 3.93 3.83 2daoA12 GLY 99 H 0.02 0.24 -0.05 -0.55 8.43 8.10 2daoA12 GLY 99 HA2 0.02 0.09 0.34 -0.51 4.01 3.95 2daoA12 GLY 99 HA3 0.02 -0.04 0.45 -0.51 4.01 3.94 2daoA12 ARG 100 H 0.03 0.03 -0.01 -0.55 8.46 7.95 2daoA12 ARG 100 HA 0.02 0.26 0.95 -0.75 4.34 4.82 2daoA12 ARG 100 HB2 0.02 -0.08 0.13 -0.04 1.90 1.93 2daoA12 ARG 100 HB3 0.02 0.06 0.02 -0.04 1.80 1.85 2daoA12 ARG 100 HG2 0.01 0.10 -0.00 -0.04 1.67 1.74 2daoA12 ARG 100 HG3 0.01 -0.05 -0.21 -0.04 1.67 1.38 2daoA12 ARG 100 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 2daoA12 ARG 100 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2daoA12 THR 101 H 0.03 0.17 0.10 -0.55 8.28 8.04 2daoA12 THR 101 HA 0.03 0.12 0.59 -0.75 4.39 4.38 2daoA12 THR 101 HB 0.02 -0.00 -0.05 -0.04 4.32 4.25 2daoA12 THR 101 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 2daoA12 ASP 102 H 0.05 0.19 0.09 -0.55 8.40 8.18 2daoA12 ASP 102 HA 0.09 0.03 0.32 -0.75 4.63 4.31 2daoA12 ASP 102 HB2 0.05 -0.01 0.02 -0.04 2.71 2.72 2daoA12 ASP 102 HB3 0.05 0.07 0.03 -0.04 2.70 2.81 2daoA12 ARG 103 H 0.07 -0.03 -0.43 -0.55 8.46 7.52 2daoA12 ARG 103 HA 0.05 0.10 0.33 -0.75 4.34 4.07 2daoA12 ARG 103 HB2 0.07 0.05 -0.14 -0.04 1.90 1.83 2daoA12 ARG 103 HB3 0.04 -0.09 0.09 -0.04 1.80 1.80 2daoA12 ARG 103 HG2 0.04 -0.10 -0.16 -0.04 1.67 1.41 2daoA12 ARG 103 HG3 0.04 0.11 -0.24 -0.04 1.67 1.54 2daoA12 ARG 103 HD2 0.03 0.07 0.04 -0.04 3.22 3.32 2daoA12 ARG 103 HD3 0.02 -0.08 0.04 -0.04 3.22 3.17 2daoA12 LEU 104 H 0.03 0.14 0.11 -0.55 8.37 8.11 2daoA12 LEU 104 HA 0.01 -0.00 0.33 -0.75 4.35 3.93 2daoA12 LEU 104 HB2 0.02 0.01 -0.25 -0.04 1.64 1.38 2daoA12 LEU 104 HB3 0.08 0.09 0.14 -0.04 1.64 1.91 2daoA12 LEU 104 HG -0.11 0.03 0.03 -0.04 1.64 1.55 2daoA12 LEU 104 HD13 -0.23 0.02 -0.05 -0.04 0.93 0.63 2daoA12 LEU 104 HD23 -0.20 -0.05 -0.01 -0.04 0.89 0.58 2daoA12 GLU 105 H 0.06 0.06 -0.10 -0.55 8.60 8.06 2daoA12 GLU 105 HA 0.09 0.18 0.56 -0.75 4.29 4.36 2daoA12 GLU 105 HB2 0.06 -0.07 0.09 -0.04 2.09 2.12 2daoA12 GLU 105 HB3 0.06 0.03 -0.10 -0.04 1.99 1.94 2daoA12 GLU 105 HG2 0.08 -0.04 0.00 -0.04 2.34 2.34 2daoA12 GLU 105 HG3 0.06 0.39 0.06 -0.04 2.34 2.81 2daoA12 HIS 106 H 0.11 0.05 -0.01 -0.55 8.41 8.02 2daoA12 HIS 106 HA -0.02 0.12 0.22 -0.75 4.63 4.19 2daoA12 HIS 106 HB2 -0.03 0.01 0.08 -0.04 3.26 3.28 2daoA12 HIS 106 HB3 -0.06 -0.07 -0.01 -0.04 3.20 3.01 2daoA12 HIS 106 HD2 -0.03 0.02 -0.03 -0.04 6.97 6.89 2daoA12 HIS 106 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.67 2daoA12 LEU 107 H -0.06 0.02 -0.63 -0.55 8.37 7.16 2daoA12 LEU 107 HA -0.39 0.04 0.35 -0.75 4.35 3.59 2daoA12 LEU 107 HB2 -0.15 0.11 -0.00 -0.04 1.64 1.55 2daoA12 LEU 107 HB3 -0.18 -0.05 -0.07 -0.04 1.64 1.30 2daoA12 LEU 107 HG -0.78 -0.00 -0.04 -0.04 1.64 0.78 2daoA12 LEU 107 HD13 -0.65 0.00 0.03 -0.04 0.93 0.28 2daoA12 LEU 107 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.56 2daoA12 GLU 108 H 0.03 0.24 -0.12 -0.55 8.60 8.21 2daoA12 GLU 108 HA 0.17 -0.14 0.32 -0.75 4.29 3.89 2daoA12 GLU 108 HB2 0.12 -0.07 0.14 -0.04 2.09 2.24 2daoA12 GLU 108 HB3 0.06 0.10 0.01 -0.04 1.99 2.11 2daoA12 GLU 108 HG2 0.16 -0.02 -0.10 -0.04 2.34 2.35 2daoA12 GLU 108 HG3 0.10 -0.03 -0.18 -0.04 2.34 2.19 2daoA12 SER 109 H -0.04 0.30 -0.74 -0.55 8.46 7.42 2daoA12 SER 109 HA -0.01 0.16 0.80 -0.75 4.49 4.69 2daoA12 SER 109 HB2 0.01 -0.02 -0.19 -0.04 3.95 3.71 2daoA12 SER 109 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 2daoA12 GLN 110 H -0.14 0.38 0.04 -0.55 8.47 8.20 2daoA12 GLN 110 HA -0.22 0.21 1.01 -0.75 4.36 4.61 2daoA12 GLN 110 HB2 -0.80 0.15 -0.14 -0.04 2.15 1.32 2daoA12 GLN 110 HB3 -0.46 -0.08 0.16 -0.04 2.02 1.60 2daoA12 GLN 110 HG2 -0.51 -0.09 -0.08 -0.04 2.40 1.68 2daoA12 GLN 110 HG3 -0.34 0.02 -0.27 -0.04 2.39 1.75 2daoA12 GLN 110 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 2daoA12 GLN 110 HE22 0.05 -0.01 0.03 -0.04 7.69 7.72 2daoA12 GLU 111 H -0.17 0.14 0.10 -0.55 8.60 8.11 2daoA12 GLU 111 HA -0.08 0.23 0.85 -0.75 4.29 4.54 2daoA12 GLU 111 HB2 -0.07 -0.00 0.15 -0.04 2.09 2.14 2daoA12 GLU 111 HB3 -0.17 0.00 -0.00 -0.04 1.99 1.78 2daoA12 GLU 111 HG2 -0.08 0.09 -0.04 -0.04 2.34 2.26 2daoA12 GLU 111 HG3 -0.11 -0.11 -0.35 -0.04 2.34 1.72 2daoA12 LEU 112 H -0.04 0.21 -0.48 -0.55 8.37 7.51 2daoA12 LEU 112 HA 0.02 0.17 0.91 -0.75 4.35 4.69 2daoA12 LEU 112 HB2 0.01 -0.02 -0.06 -0.04 1.64 1.52 2daoA12 LEU 112 HB3 0.02 0.09 0.04 -0.04 1.64 1.75 2daoA12 LEU 112 HG 0.07 -0.16 -0.27 -0.04 1.64 1.25 2daoA12 LEU 112 HD13 0.12 0.03 0.08 -0.04 0.93 1.11 2daoA12 LEU 112 HD23 0.19 0.03 0.04 -0.04 0.89 1.11 2daoA12 SER 113 H 0.01 0.08 0.10 -0.55 8.46 8.10 2daoA12 SER 113 HA -0.00 0.04 0.41 -0.75 4.49 4.18 2daoA12 SER 113 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 2daoA12 SER 113 HB3 -0.01 0.06 0.03 -0.04 3.93 3.96 2daoA12 GLY 114 H -0.01 0.02 0.12 -0.55 8.43 8.03 2daoA12 GLY 114 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.89 2daoA12 GLY 114 HA3 -0.01 -0.00 0.35 -0.51 4.01 3.84 2daoA12 PRO 115 HA -0.01 0.13 0.37 -0.51 4.44 4.41 2daoA12 PRO 115 HB2 0.00 0.00 0.03 -0.04 2.28 2.27 2daoA12 PRO 115 HB3 -0.01 0.11 0.10 -0.04 2.02 2.17 2daoA12 PRO 115 HG2 -0.00 0.00 -0.00 -0.04 2.03 1.99 2daoA12 PRO 115 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 2daoA12 PRO 115 HD2 -0.00 0.02 0.19 -0.04 3.68 3.85 2daoA12 PRO 115 HD3 -0.01 0.10 0.09 -0.04 3.65 3.80 2daoA12 SER 116 H -0.00 0.13 0.23 -0.55 8.46 8.28 2daoA12 SER 116 HA 0.00 0.21 0.89 -0.75 4.49 4.84 2daoA12 SER 116 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 2daoA12 SER 116 HB3 -0.00 0.09 -0.05 -0.04 3.93 3.93 2daoA12 SER 117 H 0.01 0.13 0.22 -0.55 8.46 8.27 2daoA12 SER 117 HA 0.01 0.11 0.42 -0.75 4.49 4.28 2daoA12 SER 117 HB2 0.03 -0.03 -0.18 -0.04 3.95 3.73 2daoA12 SER 117 HB3 0.03 -0.10 0.06 -0.04 3.93 3.88 2daoA12 GLY 118 H 0.02 0.11 0.06 -0.55 8.43 8.07 2daoA12 GLY 118 HA2 0.06 0.05 0.17 -0.51 4.01 3.78 2daoA12 GLY 118 HA3 0.05 0.26 0.63 -0.51 4.01 4.44