============================================================================= 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 -4.877 8.033 13.716 -99.200 -91.000 TRP6 12 1.020 -4.423 6.410 15.367 -99.200 -91.000 TYR 14 0.840 -8.940 5.739 4.364 -99.200 -91.000 TYR 16 0.840 -8.096 -2.019 13.008 -99.200 -91.000 TYR 24 0.840 -12.706 -0.684 1.159 -99.200 -91.000 PHE 27 1.000 -8.017 0.889 -4.081 -99.200 -91.000 TRP 30 1.040 -4.239 -6.123 8.755 -99.200 -91.000 TRP6 30 1.020 -3.116 -4.487 10.031 -99.200 -91.000 PHE 38 1.000 -0.420 0.503 8.818 -99.200 -91.000 TRP 50 1.040 -7.151 11.343 3.197 -99.200 -91.000 TRP6 50 1.020 -7.901 11.108 5.422 -99.200 -91.000 HIS 53 0.900 -13.081 9.786 3.759 -99.200 -91.000 TYR 61 0.840 1.963 8.354 0.353 -99.200 -91.000 HIS 70 0.900 1.649 16.898 12.454 -99.200 -91.000 TYR 71 0.840 -1.633 10.363 13.484 -99.200 -91.000 TYR 72 0.840 5.275 8.136 10.771 -99.200 -91.000 PHE 87 1.000 2.803 4.234 6.054 -99.200 -91.000 PHE 89 1.000 -1.520 1.289 12.576 -99.200 -91.000 HIS 106 0.900 -8.728 20.379 19.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daoA1 GLY 1 HA2 0.02 -0.02 0.11 -0.51 4.01 3.61 2daoA1 GLY 1 HA3 0.02 -0.02 0.20 -0.51 4.01 3.70 2daoA1 SER 2 H 0.01 0.23 0.07 -0.55 8.46 8.22 2daoA1 SER 2 HA 0.01 0.15 0.98 -0.75 4.49 4.88 2daoA1 SER 2 HB2 0.01 0.06 -0.02 -0.04 3.95 3.96 2daoA1 SER 2 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 2daoA1 SER 3 H 0.01 0.22 0.02 -0.55 8.46 8.17 2daoA1 SER 3 HA -0.01 0.23 0.83 -0.75 4.49 4.78 2daoA1 SER 3 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 2daoA1 SER 3 HB3 -0.02 0.02 0.16 -0.04 3.93 4.05 2daoA1 GLY 4 H -0.01 0.06 -0.10 -0.55 8.43 7.84 2daoA1 GLY 4 HA2 -0.01 0.20 0.68 -0.51 4.01 4.38 2daoA1 GLY 4 HA3 -0.01 0.01 0.29 -0.51 4.01 3.79 2daoA1 SER 5 H -0.01 -0.01 -0.01 -0.55 8.46 7.88 2daoA1 SER 5 HA -0.01 0.08 0.49 -0.75 4.49 4.29 2daoA1 SER 5 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2daoA1 SER 5 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.99 2daoA1 SER 6 H -0.01 0.24 0.26 -0.55 8.46 8.40 2daoA1 SER 6 HA -0.02 0.14 0.76 -0.75 4.49 4.62 2daoA1 SER 6 HB2 -0.03 -0.25 0.07 -0.04 3.95 3.70 2daoA1 SER 6 HB3 -0.07 0.15 -0.23 -0.04 3.93 3.74 2daoA1 GLY 7 H 0.01 -0.01 0.09 -0.55 8.43 7.97 2daoA1 GLY 7 HA2 0.01 0.24 0.67 -0.51 4.01 4.42 2daoA1 GLY 7 HA3 0.02 0.04 0.25 -0.51 4.01 3.81 2daoA1 CYS 8 H 0.04 0.11 0.12 -0.55 8.50 8.21 2daoA1 CYS 8 HA 0.09 0.08 0.29 -0.75 4.58 4.29 2daoA1 CYS 8 HB2 0.12 -0.03 -0.04 -0.04 2.97 2.98 2daoA1 CYS 8 HB3 0.07 0.05 0.08 -0.04 2.97 3.13 2daoA1 ARG 9 H 0.07 -0.10 -0.46 -0.55 8.46 7.42 2daoA1 ARG 9 HA 0.11 0.01 0.20 -0.75 4.34 3.91 2daoA1 ARG 9 HB2 0.06 0.15 -0.26 -0.04 1.90 1.81 2daoA1 ARG 9 HB3 0.04 0.05 0.12 -0.04 1.80 1.98 2daoA1 ARG 9 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 2daoA1 ARG 9 HG3 0.02 -0.09 -0.23 -0.04 1.67 1.33 2daoA1 ARG 9 HD2 0.00 0.02 -0.07 -0.04 3.22 3.13 2daoA1 ARG 9 HD3 -0.02 0.02 -0.05 -0.04 3.22 3.12 2daoA1 LEU 10 H 0.25 -0.07 -0.36 -0.55 8.37 7.64 2daoA1 LEU 10 HA 0.44 0.36 0.96 -0.75 4.35 5.35 2daoA1 LEU 10 HB2 0.28 -0.10 -0.09 -0.04 1.64 1.69 2daoA1 LEU 10 HB3 0.61 -0.21 -0.09 -0.04 1.64 1.91 2daoA1 LEU 10 HG 0.27 0.43 -0.19 -0.04 1.64 2.11 2daoA1 LEU 10 HD13 0.47 -0.04 -0.12 -0.04 0.93 1.20 2daoA1 LEU 10 HD23 0.34 -0.00 -0.13 -0.04 0.89 1.05 2daoA1 LEU 11 H 0.37 0.25 0.14 -0.55 8.37 8.58 2daoA1 LEU 11 HA -0.59 0.21 0.60 -0.75 4.35 3.82 2daoA1 LEU 11 HB2 -1.31 0.18 0.07 -0.04 1.64 0.54 2daoA1 LEU 11 HB3 -0.12 -0.07 0.22 -0.04 1.64 1.63 2daoA1 LEU 11 HG -0.28 -0.06 -0.28 -0.04 1.64 0.99 2daoA1 LEU 11 HD13 -1.09 0.01 -0.13 -0.04 0.93 -0.32 2daoA1 LEU 11 HD23 -0.38 -0.06 -0.02 -0.04 0.89 0.38 2daoA1 TRP 12 H 0.23 0.17 0.07 -0.55 7.97 7.89 2daoA1 TRP 12 HA -0.21 0.06 0.28 -0.75 4.62 4.00 2daoA1 TRP 12 HB2 -0.67 0.06 0.01 -0.04 3.23 2.60 2daoA1 TRP 12 HB3 -1.35 0.01 0.06 -0.04 3.23 1.90 2daoA1 TRP 12 HD1 0.10 -0.09 -0.09 -0.04 7.22 7.10 2daoA1 TRP 12 HE1 0.11 0.05 -0.11 -0.04 10.20 10.21 2daoA1 TRP 12 HE3 -0.02 -0.00 -0.14 -0.04 7.59 7.39 2daoA1 TRP 12 HZ2 0.01 0.05 -0.11 -0.04 7.44 7.35 2daoA1 TRP 12 HZ3 -0.09 0.07 -0.09 -0.04 7.13 6.98 2daoA1 TRP 12 HH2 -0.07 0.12 0.04 -0.04 7.19 7.24 2daoA1 ASP 13 H -0.59 -0.01 -0.78 -0.55 8.40 6.47 2daoA1 ASP 13 HA -1.11 0.08 0.46 -0.75 4.63 3.31 2daoA1 ASP 13 HB2 -0.97 0.01 -0.07 -0.04 2.71 1.63 2daoA1 ASP 13 HB3 -0.23 0.05 -0.11 -0.04 2.70 2.37 2daoA1 TYR 14 H 0.06 0.23 -0.20 -0.55 8.29 7.83 2daoA1 TYR 14 HA -0.01 -0.04 0.27 -0.75 4.56 4.02 2daoA1 TYR 14 HB2 0.45 0.09 0.17 -0.04 3.06 3.73 2daoA1 TYR 14 HB3 0.02 0.09 0.19 -0.04 2.98 3.24 2daoA1 TYR 14 HD2 0.05 -0.02 -0.11 -0.04 7.15 7.02 2daoA1 TYR 14 HE2 0.11 -0.01 -0.12 -0.04 6.85 6.78 2daoA1 VAL 15 H -0.14 0.22 -1.15 -0.55 8.24 6.61 2daoA1 VAL 15 HA -0.32 0.02 0.29 -0.75 4.13 3.37 2daoA1 VAL 15 HB -0.17 0.03 0.13 -0.04 2.12 2.07 2daoA1 VAL 15 HG13 -0.45 -0.03 -0.13 -0.04 0.97 0.33 2daoA1 VAL 15 HG23 0.04 -0.00 -0.09 -0.04 0.95 0.85 2daoA1 TYR 16 H -0.19 0.27 0.07 -0.55 8.29 7.88 2daoA1 TYR 16 HA -0.23 -0.02 0.33 -0.75 4.56 3.89 2daoA1 TYR 16 HB2 -0.38 0.03 0.17 -0.04 3.06 2.84 2daoA1 TYR 16 HB3 -0.26 -0.00 0.05 -0.04 2.98 2.72 2daoA1 TYR 16 HD2 -0.07 0.02 -0.06 -0.04 7.15 6.99 2daoA1 TYR 16 HE2 0.05 0.03 -0.03 -0.04 6.85 6.86 2daoA1 GLN 17 H -0.13 0.25 -0.30 -0.55 8.47 7.75 2daoA1 GLN 17 HA -0.13 -0.03 0.25 -0.75 4.36 3.69 2daoA1 GLN 17 HB2 -0.25 0.22 -0.02 -0.04 2.15 2.07 2daoA1 GLN 17 HB3 -0.20 0.01 -0.04 -0.04 2.02 1.75 2daoA1 GLN 17 HG2 -0.07 -0.01 -0.01 -0.04 2.40 2.26 2daoA1 GLN 17 HG3 -0.09 -0.05 -0.07 -0.04 2.39 2.14 2daoA1 GLN 17 HE21 -0.07 0.04 -0.03 -0.04 6.97 6.86 2daoA1 GLN 17 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 2daoA1 LEU 18 H -0.42 0.49 -0.62 -0.55 8.37 7.27 2daoA1 LEU 18 HA -0.58 0.00 0.59 -0.75 4.35 3.60 2daoA1 LEU 18 HB2 -0.38 0.10 0.21 -0.04 1.64 1.53 2daoA1 LEU 18 HB3 -0.19 -0.01 0.03 -0.04 1.64 1.43 2daoA1 LEU 18 HG -0.94 0.21 0.05 -0.04 1.64 0.92 2daoA1 LEU 18 HD13 -0.48 -0.04 -0.07 -0.04 0.93 0.30 2daoA1 LEU 18 HD23 -0.37 -0.03 -0.02 -0.04 0.89 0.43 2daoA1 LEU 19 H -0.39 0.37 0.07 -0.55 8.37 7.86 2daoA1 LEU 19 HA -0.35 0.05 0.20 -0.75 4.35 3.49 2daoA1 LEU 19 HB2 -0.54 0.02 0.11 -0.04 1.64 1.18 2daoA1 LEU 19 HB3 -0.34 -0.04 -0.12 -0.04 1.64 1.10 2daoA1 LEU 19 HG -2.81 -0.05 -0.16 -0.04 1.64 -1.42 2daoA1 LEU 19 HD13 -0.95 0.04 -0.37 -0.04 0.93 -0.40 2daoA1 LEU 19 HD23 -0.63 -0.00 -0.20 -0.04 0.89 0.03 2daoA1 SER 20 H -0.36 0.50 -0.20 -0.55 8.46 7.86 2daoA1 SER 20 HA -0.08 -0.06 0.27 -0.75 4.49 3.86 2daoA1 SER 20 HB2 -0.19 0.15 -0.06 -0.04 3.95 3.80 2daoA1 SER 20 HB3 -0.09 -0.05 -0.07 -0.04 3.93 3.68 2daoA1 ASP 21 H -0.15 0.35 -0.45 -0.55 8.40 7.60 2daoA1 ASP 21 HA 0.02 -0.03 0.71 -0.75 4.63 4.58 2daoA1 ASP 21 HB2 -0.21 0.22 0.25 -0.04 2.71 2.92 2daoA1 ASP 21 HB3 0.23 -0.20 0.05 -0.04 2.70 2.75 2daoA1 SER 22 H 0.05 0.20 0.25 -0.55 8.46 8.43 2daoA1 SER 22 HA 0.06 0.18 0.40 -0.75 4.49 4.37 2daoA1 SER 22 HB2 0.05 -0.04 0.16 -0.04 3.95 4.07 2daoA1 SER 22 HB3 0.04 -0.04 0.07 -0.04 3.93 3.97 2daoA1 ARG 23 H 0.12 0.09 -0.25 -0.55 8.46 7.88 2daoA1 ARG 23 HA 0.01 0.03 0.36 -0.75 4.34 3.98 2daoA1 ARG 23 HB2 0.18 0.04 0.00 -0.04 1.90 2.08 2daoA1 ARG 23 HB3 -0.10 0.02 0.06 -0.04 1.80 1.74 2daoA1 ARG 23 HG2 0.00 0.01 0.06 -0.04 1.67 1.71 2daoA1 ARG 23 HG3 0.04 -0.06 0.06 -0.04 1.67 1.68 2daoA1 ARG 23 HD2 0.10 0.00 0.03 -0.04 3.22 3.31 2daoA1 ARG 23 HD3 0.06 0.03 0.01 -0.04 3.22 3.27 2daoA1 TYR 24 H 0.30 0.50 -0.88 -0.55 8.29 7.66 2daoA1 TYR 24 HA 0.18 0.07 0.82 -0.75 4.56 4.87 2daoA1 TYR 24 HB2 -0.02 0.41 0.12 -0.04 3.06 3.53 2daoA1 TYR 24 HB3 0.07 -0.14 0.18 -0.04 2.98 3.05 2daoA1 TYR 24 HD2 0.02 -0.05 -0.07 -0.04 7.15 7.01 2daoA1 TYR 24 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 2daoA1 GLU 25 H 0.06 0.41 -0.23 -0.55 8.60 8.30 2daoA1 GLU 25 HA 0.03 0.40 0.50 -0.75 4.29 4.47 2daoA1 GLU 25 HB2 0.01 0.01 0.19 -0.04 2.09 2.26 2daoA1 GLU 25 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.84 2daoA1 GLU 25 HG2 0.03 -0.09 0.10 -0.04 2.34 2.35 2daoA1 GLU 25 HG3 0.04 0.11 0.23 -0.04 2.34 2.68 2daoA1 ASN 26 H -0.06 0.17 -0.02 -0.55 8.53 8.07 2daoA1 ASN 26 HA -0.10 0.05 0.27 -0.75 4.76 4.22 2daoA1 ASN 26 HB2 -0.48 0.01 -0.04 -0.04 2.88 2.32 2daoA1 ASN 26 HB3 -0.26 0.01 0.04 -0.04 2.79 2.54 2daoA1 ASN 26 HD21 -0.13 -0.00 0.02 -0.04 7.03 6.88 2daoA1 ASN 26 HD22 -0.09 0.02 0.02 -0.04 7.74 7.65 2daoA1 PHE 27 H 0.02 0.05 -0.76 -0.55 8.34 7.11 2daoA1 PHE 27 HA 0.03 -0.01 0.60 -0.75 4.62 4.48 2daoA1 PHE 27 HB2 0.09 0.15 0.04 -0.04 3.15 3.39 2daoA1 PHE 27 HB3 0.10 -0.05 -0.00 -0.04 3.06 3.06 2daoA1 PHE 27 HD2 0.02 0.00 -0.00 -0.04 7.28 7.26 2daoA1 PHE 27 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.23 2daoA1 PHE 27 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 2daoA1 ILE 28 H 0.15 0.53 0.05 -0.55 8.25 8.43 2daoA1 ILE 28 HA 0.04 -0.06 0.81 -0.75 4.18 4.22 2daoA1 ILE 28 HB 0.09 -0.06 -0.13 -0.04 1.89 1.75 2daoA1 ILE 28 HG12 -0.15 -0.00 -0.23 -0.04 1.49 1.07 2daoA1 ILE 28 HG13 0.02 0.23 0.04 -0.04 1.21 1.46 2daoA1 ILE 28 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 2daoA1 ILE 28 HD13 0.13 -0.05 -0.18 -0.04 0.88 0.74 2daoA1 ARG 29 H -0.03 0.27 0.29 -0.55 8.46 8.44 2daoA1 ARG 29 HA -0.11 0.23 0.81 -0.75 4.34 4.52 2daoA1 ARG 29 HB2 0.05 -0.04 0.10 -0.04 1.90 1.97 2daoA1 ARG 29 HB3 0.01 0.06 -0.08 -0.04 1.80 1.76 2daoA1 ARG 29 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 2daoA1 ARG 29 HG3 0.04 -0.01 -0.28 -0.04 1.67 1.38 2daoA1 ARG 29 HD2 0.01 -0.00 -0.13 -0.04 3.22 3.05 2daoA1 ARG 29 HD3 0.01 -0.01 -0.10 -0.04 3.22 3.08 2daoA1 TRP 30 H 0.15 0.19 0.12 -0.55 7.97 7.88 2daoA1 TRP 30 HA 0.12 0.08 0.67 -0.75 4.62 4.73 2daoA1 TRP 30 HB2 0.03 0.03 0.15 -0.04 3.23 3.40 2daoA1 TRP 30 HB3 0.06 -0.09 -0.08 -0.04 3.23 3.07 2daoA1 TRP 30 HD1 -0.03 0.07 -0.05 -0.04 7.22 7.17 2daoA1 TRP 30 HE1 -0.20 0.02 -0.17 -0.04 10.20 9.81 2daoA1 TRP 30 HE3 0.20 0.19 -0.44 -0.04 7.59 7.51 2daoA1 TRP 30 HZ2 -0.10 -0.02 -0.06 -0.04 7.44 7.22 2daoA1 TRP 30 HZ3 0.49 0.23 -0.65 -0.04 7.13 7.16 2daoA1 TRP 30 HH2 0.32 0.04 -0.06 -0.04 7.19 7.44 2daoA1 GLU 31 H 0.34 0.34 0.41 -0.55 8.60 9.14 2daoA1 GLU 31 HA 0.11 0.09 0.44 -0.75 4.29 4.18 2daoA1 GLU 31 HB2 0.13 0.02 -0.13 -0.04 2.09 2.08 2daoA1 GLU 31 HB3 0.06 -0.02 -0.09 -0.04 1.99 1.90 2daoA1 GLU 31 HG2 0.05 -0.01 -0.07 -0.04 2.34 2.26 2daoA1 GLU 31 HG3 -0.03 -0.00 -0.24 -0.04 2.34 2.03 2daoA1 ASP 32 H 0.25 0.45 0.04 -0.55 8.40 8.58 2daoA1 ASP 32 HA 0.08 0.24 0.86 -0.75 4.63 5.06 2daoA1 ASP 32 HB2 0.08 0.01 0.08 -0.04 2.71 2.84 2daoA1 ASP 32 HB3 0.05 -0.11 0.12 -0.04 2.70 2.72 2daoA1 LYS 33 H 0.05 0.34 -0.09 -0.55 8.42 8.16 2daoA1 LYS 33 HA -0.33 0.04 0.32 -0.75 4.32 3.59 2daoA1 LYS 33 HB2 -0.08 0.01 0.07 -0.04 1.87 1.83 2daoA1 LYS 33 HB3 -0.21 0.07 -0.01 -0.04 1.79 1.59 2daoA1 LYS 33 HG2 -0.08 -0.01 -0.01 -0.04 1.46 1.32 2daoA1 LYS 33 HG3 -0.15 0.06 0.01 -0.04 1.46 1.34 2daoA1 LYS 33 HD2 -1.05 -0.04 0.05 -0.04 1.69 0.61 2daoA1 LYS 33 HD3 -1.73 0.01 -0.03 -0.04 1.68 -0.11 2daoA1 LYS 33 HE2 -0.55 0.02 -0.02 -0.04 2.99 2.41 2daoA1 LYS 33 HE3 -0.27 0.03 -0.01 -0.04 2.99 2.70 2daoA1 GLU 34 H -0.02 0.01 -0.59 -0.55 8.60 7.45 2daoA1 GLU 34 HA -0.04 0.08 0.35 -0.75 4.29 3.93 2daoA1 GLU 34 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 2daoA1 GLU 34 HB3 -0.00 0.06 -0.00 -0.04 1.99 2.01 2daoA1 GLU 34 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 2daoA1 GLU 34 HG3 -0.01 -0.09 0.02 -0.04 2.34 2.22 2daoA1 SER 35 H 0.03 0.38 -0.18 -0.55 8.46 8.14 2daoA1 SER 35 HA 0.04 0.27 0.86 -0.75 4.49 4.90 2daoA1 SER 35 HB2 0.06 -0.07 0.05 -0.04 3.95 3.95 2daoA1 SER 35 HB3 0.07 0.02 0.12 -0.04 3.93 4.11 2daoA1 LYS 36 H -0.05 0.43 -0.36 -0.55 8.42 7.89 2daoA1 LYS 36 HA -0.32 -0.04 0.25 -0.75 4.32 3.46 2daoA1 LYS 36 HB2 0.19 0.23 -0.26 -0.04 1.87 1.98 2daoA1 LYS 36 HB3 0.42 -0.10 0.24 -0.04 1.79 2.30 2daoA1 LYS 36 HG2 -0.24 -0.08 0.04 -0.04 1.46 1.14 2daoA1 LYS 36 HG3 -0.13 0.10 0.01 -0.04 1.46 1.40 2daoA1 LYS 36 HD2 0.05 0.11 -0.07 -0.04 1.69 1.74 2daoA1 LYS 36 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.64 2daoA1 LYS 36 HE2 -0.07 0.04 0.00 -0.04 2.99 2.92 2daoA1 LYS 36 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2daoA1 ILE 37 H 0.25 0.28 -0.38 -0.55 8.25 7.85 2daoA1 ILE 37 HA 0.34 0.20 0.96 -0.75 4.18 4.92 2daoA1 ILE 37 HB 0.16 -0.24 0.12 -0.04 1.89 1.88 2daoA1 ILE 37 HG12 0.10 0.03 -0.04 -0.04 1.49 1.54 2daoA1 ILE 37 HG13 0.13 0.05 -0.23 -0.04 1.21 1.12 2daoA1 ILE 37 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 2daoA1 ILE 37 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 2daoA1 PHE 38 H 0.04 0.66 0.43 -0.55 8.34 8.92 2daoA1 PHE 38 HA 0.06 -0.02 1.11 -0.75 4.62 5.02 2daoA1 PHE 38 HB2 -0.32 0.03 0.04 -0.04 3.15 2.87 2daoA1 PHE 38 HB3 -0.75 -0.01 -0.11 -0.04 3.06 2.14 2daoA1 PHE 38 HD2 0.13 0.02 -0.04 -0.04 7.28 7.35 2daoA1 PHE 38 HE2 -0.89 -0.02 -0.12 -0.04 7.38 6.31 2daoA1 PHE 38 HZ -0.88 -0.03 -0.12 -0.04 7.32 6.26 2daoA1 ARG 39 H 0.03 0.45 0.29 -0.55 8.46 8.68 2daoA1 ARG 39 HA -0.30 0.17 0.86 -0.75 4.34 4.32 2daoA1 ARG 39 HB2 -0.16 -0.01 -0.09 -0.04 1.90 1.60 2daoA1 ARG 39 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 2daoA1 ARG 39 HG2 -0.12 0.10 -0.40 -0.04 1.67 1.21 2daoA1 ARG 39 HG3 -0.20 -0.03 -0.11 -0.04 1.67 1.29 2daoA1 ARG 39 HD2 -0.06 -0.01 -0.15 -0.04 3.22 2.96 2daoA1 ARG 39 HD3 -0.08 0.05 -0.14 -0.04 3.22 3.01 2daoA1 ILE 40 H -0.15 0.36 0.20 -0.55 8.25 8.11 2daoA1 ILE 40 HA 0.07 0.11 0.67 -0.75 4.18 4.27 2daoA1 ILE 40 HB -0.02 0.01 0.20 -0.04 1.89 2.04 2daoA1 ILE 40 HG12 0.20 0.05 -0.04 -0.04 1.49 1.66 2daoA1 ILE 40 HG13 0.30 -0.03 -0.03 -0.04 1.21 1.41 2daoA1 ILE 40 HG23 0.04 0.00 -0.27 -0.04 0.93 0.66 2daoA1 ILE 40 HD13 0.40 -0.01 -0.04 -0.04 0.88 1.19 2daoA1 VAL 41 H 0.03 0.33 0.40 -0.55 8.24 8.45 2daoA1 VAL 41 HA -0.02 -0.04 0.36 -0.75 4.13 3.67 2daoA1 VAL 41 HB 0.02 0.15 0.05 -0.04 2.12 2.30 2daoA1 VAL 41 HG13 -0.04 -0.05 -0.03 -0.04 0.97 0.82 2daoA1 VAL 41 HG23 -0.00 0.01 -0.14 -0.04 0.95 0.77 2daoA1 ASP 42 H 0.10 0.43 0.04 -0.55 8.40 8.41 2daoA1 ASP 42 HA 0.01 0.24 0.90 -0.75 4.63 5.02 2daoA1 ASP 42 HB2 0.09 0.09 0.12 -0.04 2.71 2.98 2daoA1 ASP 42 HB3 0.12 -0.27 0.06 -0.04 2.70 2.57 2daoA1 PRO 43 HA 0.02 0.09 0.46 -0.51 4.44 4.50 2daoA1 PRO 43 HB2 -0.25 -0.02 0.00 -0.04 2.28 1.98 2daoA1 PRO 43 HB3 -0.54 0.09 0.10 -0.04 2.02 1.64 2daoA1 PRO 43 HG2 -0.09 -0.05 0.15 -0.04 2.03 1.99 2daoA1 PRO 43 HG3 -0.24 0.12 0.09 -0.04 2.03 1.96 2daoA1 PRO 43 HD2 -0.04 0.13 0.26 -0.04 3.68 3.99 2daoA1 PRO 43 HD3 -0.10 0.37 0.03 -0.04 3.65 3.92 2daoA1 ASN 44 H 0.02 0.22 -0.00 -0.55 8.53 8.22 2daoA1 ASN 44 HA 0.08 0.06 0.38 -0.75 4.76 4.52 2daoA1 ASN 44 HB2 0.04 0.02 0.12 -0.04 2.88 3.02 2daoA1 ASN 44 HB3 0.06 0.00 0.04 -0.04 2.79 2.85 2daoA1 ASN 44 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2daoA1 ASN 44 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 2daoA1 GLY 45 H 0.15 0.04 -0.45 -0.55 8.43 7.62 2daoA1 GLY 45 HA2 0.15 0.15 0.62 -0.51 4.01 4.43 2daoA1 GLY 45 HA3 0.41 0.07 0.23 -0.51 4.01 4.20 2daoA1 LEU 46 H 0.22 0.55 0.05 -0.55 8.37 8.65 2daoA1 LEU 46 HA -0.17 0.03 0.35 -0.75 4.35 3.81 2daoA1 LEU 46 HB2 0.21 0.19 0.17 -0.04 1.64 2.17 2daoA1 LEU 46 HB3 0.16 -0.10 0.15 -0.04 1.64 1.82 2daoA1 LEU 46 HG 0.19 -0.03 -0.09 -0.04 1.64 1.68 2daoA1 LEU 46 HD13 0.33 -0.01 -0.32 -0.04 0.93 0.89 2daoA1 LEU 46 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 2daoA1 ALA 47 H 0.14 0.54 -0.16 -0.55 8.40 8.37 2daoA1 ALA 47 HA 0.20 -0.01 0.26 -0.75 4.34 4.04 2daoA1 ALA 47 HB3 0.17 0.08 -0.12 -0.04 1.41 1.50 2daoA1 ARG 48 H 0.07 0.26 -0.42 -0.55 8.46 7.81 2daoA1 ARG 48 HA 0.04 -0.01 0.30 -0.75 4.34 3.91 2daoA1 ARG 48 HB2 -0.01 0.19 0.16 -0.04 1.90 2.20 2daoA1 ARG 48 HB3 0.02 -0.06 0.03 -0.04 1.80 1.74 2daoA1 ARG 48 HG2 0.07 0.17 0.22 -0.04 1.67 2.08 2daoA1 ARG 48 HG3 0.07 -0.09 0.18 -0.04 1.67 1.79 2daoA1 ARG 48 HD2 0.04 -0.03 0.03 -0.04 3.22 3.21 2daoA1 ARG 48 HD3 0.04 -0.06 0.03 -0.04 3.22 3.19 2daoA1 LEU 49 H -0.03 0.42 -0.22 -0.55 8.37 7.99 2daoA1 LEU 49 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2daoA1 LEU 49 HB2 0.17 0.16 0.11 -0.04 1.64 2.04 2daoA1 LEU 49 HB3 0.21 -0.02 0.03 -0.04 1.64 1.81 2daoA1 LEU 49 HG -0.26 0.03 0.05 -0.04 1.64 1.42 2daoA1 LEU 49 HD13 -0.53 -0.00 0.00 -0.04 0.93 0.36 2daoA1 LEU 49 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2daoA1 TRP 50 H 0.14 0.38 -0.21 -0.55 7.97 7.74 2daoA1 TRP 50 HA -0.50 0.03 0.41 -0.75 4.62 3.80 2daoA1 TRP 50 HB2 -0.52 -0.05 0.02 -0.04 3.23 2.63 2daoA1 TRP 50 HB3 -0.15 0.11 0.13 -0.04 3.23 3.29 2daoA1 TRP 50 HD1 -0.09 -0.01 -0.23 -0.04 7.22 6.84 2daoA1 TRP 50 HE1 -0.07 0.07 -0.10 -0.04 10.20 10.06 2daoA1 TRP 50 HE3 -0.74 0.01 -0.03 -0.04 7.59 6.78 2daoA1 TRP 50 HZ2 -0.00 0.11 -0.06 -0.04 7.44 7.44 2daoA1 TRP 50 HZ3 0.10 0.21 -0.28 -0.04 7.13 7.11 2daoA1 TRP 50 HH2 0.08 -0.03 -0.53 -0.04 7.19 6.68 2daoA1 GLY 51 H 0.00 0.70 -0.12 -0.55 8.43 8.47 2daoA1 GLY 51 HA2 -0.44 0.10 0.48 -0.51 4.01 3.64 2daoA1 GLY 51 HA3 -0.10 -0.06 0.18 -0.51 4.01 3.52 2daoA1 ASN 52 H -0.14 0.47 -0.26 -0.55 8.53 8.06 2daoA1 ASN 52 HA -0.09 0.07 0.50 -0.75 4.76 4.49 2daoA1 ASN 52 HB2 -0.03 0.03 0.03 -0.04 2.88 2.87 2daoA1 ASN 52 HB3 -0.02 0.02 0.21 -0.04 2.79 2.97 2daoA1 ASN 52 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.92 2daoA1 ASN 52 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.65 2daoA1 HIS 53 H -0.10 0.51 0.06 -0.55 8.41 8.33 2daoA1 HIS 53 HA -0.09 0.06 0.44 -0.75 4.63 4.29 2daoA1 HIS 53 HB2 -0.07 0.01 0.13 -0.04 3.26 3.29 2daoA1 HIS 53 HB3 -0.07 0.03 0.15 -0.04 3.20 3.27 2daoA1 HIS 53 HD2 -0.20 -0.02 -0.33 -0.04 6.97 6.37 2daoA1 HIS 53 HE1 -0.34 -0.09 -0.03 -0.04 7.75 7.24 2daoA1 LYS 54 H -0.70 0.10 -0.83 -0.55 8.42 6.43 2daoA1 LYS 54 HA -0.43 0.12 0.55 -0.75 4.32 3.81 2daoA1 LYS 54 HB2 -0.86 0.04 0.13 -0.04 1.87 1.14 2daoA1 LYS 54 HB3 -0.57 -0.05 0.11 -0.04 1.79 1.23 2daoA1 LYS 54 HG2 -2.01 -0.06 -0.05 -0.04 1.46 -0.70 2daoA1 LYS 54 HG3 -2.13 -0.05 -0.01 -0.04 1.46 -0.77 2daoA1 LYS 54 HD2 -0.43 0.02 0.00 -0.04 1.69 1.24 2daoA1 LYS 54 HD3 -0.61 -0.09 -0.08 -0.04 1.68 0.86 2daoA1 LYS 54 HE2 -0.45 0.02 -0.03 -0.04 2.99 2.50 2daoA1 LYS 54 HE3 -0.46 -0.04 0.00 -0.04 2.99 2.46 2daoA1 ASN 55 H -0.20 0.33 -0.68 -0.55 8.53 7.43 2daoA1 ASN 55 HA -0.10 0.05 0.33 -0.75 4.76 4.29 2daoA1 ASN 55 HB2 -0.08 -0.01 -0.08 -0.04 2.88 2.66 2daoA1 ASN 55 HB3 -0.10 0.11 -0.08 -0.04 2.79 2.68 2daoA1 ASN 55 HD21 -0.05 0.02 0.03 -0.04 7.03 6.98 2daoA1 ASN 55 HD22 -0.04 -0.07 0.04 -0.04 7.74 7.63 2daoA1 ARG 56 H -0.20 0.32 -0.42 -0.55 8.46 7.60 2daoA1 ARG 56 HA -0.09 0.14 0.63 -0.75 4.34 4.26 2daoA1 ARG 56 HB2 -0.20 0.02 0.06 -0.04 1.90 1.74 2daoA1 ARG 56 HB3 -0.08 -0.14 0.06 -0.04 1.80 1.60 2daoA1 ARG 56 HG2 -0.20 0.26 -0.11 -0.04 1.67 1.58 2daoA1 ARG 56 HG3 -0.19 -0.05 -0.03 -0.04 1.67 1.35 2daoA1 ARG 56 HD2 -0.05 0.00 -0.06 -0.04 3.22 3.07 2daoA1 ARG 56 HD3 -0.04 -0.08 0.03 -0.04 3.22 3.08 2daoA1 THR 57 H -0.04 0.21 0.10 -0.55 8.28 8.00 2daoA1 THR 57 HA -0.03 0.16 0.87 -0.75 4.39 4.64 2daoA1 THR 57 HB -0.01 -0.00 0.03 -0.04 4.32 4.30 2daoA1 THR 57 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.10 2daoA1 ASN 58 H -0.00 0.19 0.07 -0.55 8.53 8.24 2daoA1 ASN 58 HA 0.02 0.03 0.26 -0.75 4.76 4.32 2daoA1 ASN 58 HB2 0.01 0.11 -0.25 -0.04 2.88 2.71 2daoA1 ASN 58 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 2daoA1 ASN 58 HD21 0.02 -0.02 0.01 -0.04 7.03 7.01 2daoA1 ASN 58 HD22 0.01 0.01 0.00 -0.04 7.74 7.73 2daoA1 MET 59 H 0.01 0.05 -0.42 -0.55 8.47 7.57 2daoA1 MET 59 HA 0.06 0.09 0.32 -0.75 4.52 4.24 2daoA1 MET 59 HB2 0.00 0.04 -0.07 -0.04 2.15 2.08 2daoA1 MET 59 HB3 0.05 -0.04 -0.06 -0.04 2.03 1.94 2daoA1 MET 59 HG2 0.28 0.01 -0.19 -0.04 2.63 2.69 2daoA1 MET 59 HG3 0.21 -0.08 -0.49 -0.04 2.56 2.16 2daoA1 MET 59 HE3 -0.04 0.02 -0.14 -0.04 2.10 1.90 2daoA1 THR 60 H 0.07 0.19 0.25 -0.55 8.28 8.25 2daoA1 THR 60 HA 0.10 0.19 0.75 -0.75 4.39 4.68 2daoA1 THR 60 HB 0.06 0.18 0.08 -0.04 4.32 4.60 2daoA1 THR 60 HG23 0.05 -0.00 0.11 -0.04 1.22 1.33 2daoA1 TYR 61 H 0.21 0.21 0.13 -0.55 8.29 8.28 2daoA1 TYR 61 HA 0.04 0.11 0.38 -0.75 4.56 4.35 2daoA1 TYR 61 HB2 0.06 0.05 0.04 -0.04 3.06 3.17 2daoA1 TYR 61 HB3 0.05 0.01 0.09 -0.04 2.98 3.08 2daoA1 TYR 61 HD2 0.06 0.02 -0.04 -0.04 7.15 7.14 2daoA1 TYR 61 HE2 0.14 0.05 -0.02 -0.04 6.85 6.98 2daoA1 GLU 62 H 0.11 0.07 -0.19 -0.55 8.60 8.04 2daoA1 GLU 62 HA -0.08 0.10 0.36 -0.75 4.29 3.91 2daoA1 GLU 62 HB2 0.03 -0.05 0.09 -0.04 2.09 2.11 2daoA1 GLU 62 HB3 0.01 0.10 -0.01 -0.04 1.99 2.04 2daoA1 GLU 62 HG2 0.08 0.03 0.03 -0.04 2.34 2.45 2daoA1 GLU 62 HG3 0.09 -0.07 0.06 -0.04 2.34 2.38 2daoA1 LYS 63 H 0.01 0.09 -0.16 -0.55 8.42 7.81 2daoA1 LYS 63 HA -0.01 0.09 0.37 -0.75 4.32 4.02 2daoA1 LYS 63 HB2 0.05 0.03 0.04 -0.04 1.87 1.95 2daoA1 LYS 63 HB3 0.04 0.14 0.12 -0.04 1.79 2.06 2daoA1 LYS 63 HG2 0.02 0.03 0.02 -0.04 1.46 1.49 2daoA1 LYS 63 HG3 0.02 -0.17 0.07 -0.04 1.46 1.34 2daoA1 LYS 63 HD2 0.03 -0.03 0.05 -0.04 1.69 1.70 2daoA1 LYS 63 HD3 0.04 -0.04 0.08 -0.04 1.68 1.72 2daoA1 LYS 63 HE2 0.03 0.03 0.06 -0.04 2.99 3.07 2daoA1 LYS 63 HE3 0.04 0.14 0.07 -0.04 2.99 3.19 2daoA1 MET 64 H -0.11 0.06 -1.03 -0.55 8.47 6.85 2daoA1 MET 64 HA -0.12 0.16 0.58 -0.75 4.52 4.39 2daoA1 MET 64 HB2 -0.03 0.12 0.04 -0.04 2.15 2.24 2daoA1 MET 64 HB3 -0.28 0.01 0.22 -0.04 2.03 1.95 2daoA1 MET 64 HG2 -0.38 -0.08 -0.15 -0.04 2.63 1.98 2daoA1 MET 64 HG3 -0.74 0.05 -0.03 -0.04 2.56 1.80 2daoA1 MET 64 HE3 0.11 -0.01 -0.12 -0.04 2.10 2.04 2daoA1 SER 65 H -0.54 0.69 0.19 -0.55 8.46 8.25 2daoA1 SER 65 HA -0.28 -0.08 0.35 -0.75 4.49 3.74 2daoA1 SER 65 HB2 -0.15 -0.03 0.07 -0.04 3.95 3.80 2daoA1 SER 65 HB3 -0.74 -0.01 0.13 -0.04 3.93 3.27 2daoA1 ARG 66 H -0.15 0.20 -1.07 -0.55 8.46 6.89 2daoA1 ARG 66 HA -0.08 -0.02 0.28 -0.75 4.34 3.77 2daoA1 ARG 66 HB2 -0.02 0.37 -0.04 -0.04 1.90 2.17 2daoA1 ARG 66 HB3 0.03 -0.03 0.02 -0.04 1.80 1.78 2daoA1 ARG 66 HG2 -0.05 0.02 0.01 -0.04 1.67 1.61 2daoA1 ARG 66 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 2daoA1 ARG 66 HD2 -0.03 -0.04 0.06 -0.04 3.22 3.16 2daoA1 ARG 66 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2daoA1 ALA 67 H -0.09 0.52 -0.55 -0.55 8.40 7.74 2daoA1 ALA 67 HA 0.09 0.14 0.73 -0.75 4.34 4.54 2daoA1 ALA 67 HB3 0.10 0.04 0.17 -0.04 1.41 1.68 2daoA1 LEU 68 H -0.09 0.16 0.09 -0.55 8.37 7.98 2daoA1 LEU 68 HA -0.03 -0.05 0.33 -0.75 4.35 3.86 2daoA1 LEU 68 HB2 -0.35 0.11 0.10 -0.04 1.64 1.46 2daoA1 LEU 68 HB3 -0.37 0.02 -0.01 -0.04 1.64 1.24 2daoA1 LEU 68 HG -0.73 0.04 -0.03 -0.04 1.64 0.88 2daoA1 LEU 68 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 2daoA1 LEU 68 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 2daoA1 ARG 69 H -0.33 0.38 -0.82 -0.55 8.46 7.14 2daoA1 ARG 69 HA -1.19 0.01 0.42 -0.75 4.34 2.84 2daoA1 ARG 69 HB2 -0.22 0.15 -0.00 -0.04 1.90 1.79 2daoA1 ARG 69 HB3 -0.23 -0.00 -0.05 -0.04 1.80 1.47 2daoA1 ARG 69 HG2 -0.14 -0.05 -0.05 -0.04 1.67 1.39 2daoA1 ARG 69 HG3 -0.09 0.01 -0.07 -0.04 1.67 1.47 2daoA1 ARG 69 HD2 0.16 -0.03 0.02 -0.04 3.22 3.33 2daoA1 ARG 69 HD3 0.11 0.01 -0.02 -0.04 3.22 3.28 2daoA1 HIS 70 H -0.14 0.42 0.10 -0.55 8.41 8.24 2daoA1 HIS 70 HA -0.16 0.01 0.40 -0.75 4.63 4.13 2daoA1 HIS 70 HB2 -0.37 0.13 0.28 -0.04 3.26 3.25 2daoA1 HIS 70 HB3 -0.42 -0.06 0.03 -0.04 3.20 2.72 2daoA1 HIS 70 HD2 -0.12 0.34 0.26 -0.04 6.97 7.41 2daoA1 HIS 70 HE1 -0.07 -0.02 0.03 -0.04 7.75 7.64 2daoA1 TYR 71 H -0.07 0.33 -0.42 -0.55 8.29 7.58 2daoA1 TYR 71 HA -0.11 0.05 0.46 -0.75 4.56 4.20 2daoA1 TYR 71 HB2 -0.04 0.19 0.09 -0.04 3.06 3.26 2daoA1 TYR 71 HB3 -0.11 -0.07 0.02 -0.04 2.98 2.77 2daoA1 TYR 71 HD2 -0.48 0.08 -0.18 -0.04 7.15 6.54 2daoA1 TYR 71 HE2 -0.68 -0.06 -0.14 -0.04 6.85 5.93 2daoA1 TYR 72 H -0.02 0.48 -0.04 -0.55 8.29 8.16 2daoA1 TYR 72 HA 0.07 0.09 0.50 -0.75 4.56 4.47 2daoA1 TYR 72 HB2 0.01 0.22 0.21 -0.04 3.06 3.46 2daoA1 TYR 72 HB3 0.03 -0.06 0.14 -0.04 2.98 3.04 2daoA1 TYR 72 HD2 0.05 -0.10 0.07 -0.04 7.15 7.13 2daoA1 TYR 72 HE2 0.01 -0.07 -0.10 -0.04 6.85 6.64 2daoA1 LYS 73 H 0.07 0.34 -0.59 -0.55 8.42 7.68 2daoA1 LYS 73 HA 0.05 0.06 0.54 -0.75 4.32 4.21 2daoA1 LYS 73 HB2 -0.01 0.13 0.13 -0.04 1.87 2.07 2daoA1 LYS 73 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 2daoA1 LYS 73 HG2 -0.00 0.04 0.03 -0.04 1.46 1.49 2daoA1 LYS 73 HG3 -0.06 -0.02 0.07 -0.04 1.46 1.40 2daoA1 LYS 73 HD2 -0.04 -0.03 -0.00 -0.04 1.69 1.58 2daoA1 LYS 73 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2daoA1 LYS 73 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2daoA1 LYS 73 HE3 0.05 0.02 -0.12 -0.04 2.99 2.90 2daoA1 LEU 74 H 0.02 0.33 0.03 -0.55 8.37 8.21 2daoA1 LEU 74 HA -0.00 0.05 0.46 -0.75 4.35 4.10 2daoA1 LEU 74 HB2 -0.01 0.04 0.20 -0.04 1.64 1.83 2daoA1 LEU 74 HB3 -0.03 -0.03 0.10 -0.04 1.64 1.64 2daoA1 LEU 74 HG -0.07 0.02 0.06 -0.04 1.64 1.62 2daoA1 LEU 74 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 2daoA1 LEU 74 HD23 -0.06 -0.00 0.05 -0.04 0.89 0.84 2daoA1 ASN 75 H 0.08 0.23 -0.88 -0.55 8.53 7.41 2daoA1 ASN 75 HA 0.07 0.09 0.25 -0.75 4.76 4.42 2daoA1 ASN 75 HB2 0.03 0.04 -0.16 -0.04 2.88 2.76 2daoA1 ASN 75 HB3 0.04 0.19 0.24 -0.04 2.79 3.22 2daoA1 ASN 75 HD21 0.04 0.08 0.03 -0.04 7.03 7.14 2daoA1 ASN 75 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.66 2daoA1 ILE 76 H 0.14 0.14 -0.11 -0.55 8.25 7.88 2daoA1 ILE 76 HA 0.14 0.18 0.88 -0.75 4.18 4.63 2daoA1 ILE 76 HB 0.14 -0.08 -0.04 -0.04 1.89 1.86 2daoA1 ILE 76 HG12 0.03 0.07 -0.19 -0.04 1.49 1.35 2daoA1 ILE 76 HG13 0.04 0.02 -0.50 -0.04 1.21 0.73 2daoA1 ILE 76 HG23 0.18 -0.01 -0.15 -0.04 0.93 0.92 2daoA1 ILE 76 HD13 -0.14 -0.02 -0.04 -0.04 0.88 0.63 2daoA1 ILE 77 H 0.26 0.08 0.03 -0.55 8.25 8.07 2daoA1 ILE 77 HA 0.23 0.27 1.07 -0.75 4.18 5.00 2daoA1 ILE 77 HB 0.50 0.01 -0.00 -0.04 1.89 2.36 2daoA1 ILE 77 HG12 0.50 0.06 -0.15 -0.04 1.49 1.86 2daoA1 ILE 77 HG13 0.46 -0.10 -0.54 -0.04 1.21 0.98 2daoA1 ILE 77 HG23 0.07 0.01 -0.17 -0.04 0.93 0.79 2daoA1 ILE 77 HD13 0.33 0.00 -0.06 -0.04 0.88 1.11 2daoA1 ARG 78 H 0.01 0.57 0.33 -0.55 8.46 8.82 2daoA1 ARG 78 HA -0.26 0.20 1.00 -0.75 4.34 4.53 2daoA1 ARG 78 HB2 -0.01 0.02 -0.06 -0.04 1.90 1.81 2daoA1 ARG 78 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.70 2daoA1 ARG 78 HG2 -0.09 0.03 -0.09 -0.04 1.67 1.47 2daoA1 ARG 78 HG3 -0.05 0.06 -0.00 -0.04 1.67 1.64 2daoA1 ARG 78 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.11 2daoA1 ARG 78 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 2daoA1 LYS 79 H -0.42 0.22 0.10 -0.55 8.42 7.76 2daoA1 LYS 79 HA -0.06 0.24 0.92 -0.75 4.32 4.67 2daoA1 LYS 79 HB2 -0.35 -0.08 0.03 -0.04 1.87 1.43 2daoA1 LYS 79 HB3 -0.14 -0.00 0.14 -0.04 1.79 1.75 2daoA1 LYS 79 HG2 0.02 0.19 -0.17 -0.04 1.46 1.45 2daoA1 LYS 79 HG3 0.23 0.06 0.02 -0.04 1.46 1.74 2daoA1 LYS 79 HD2 0.42 -0.10 -0.03 -0.04 1.69 1.94 2daoA1 LYS 79 HD3 0.15 -0.01 -0.02 -0.04 1.68 1.76 2daoA1 LYS 79 HE2 0.23 -0.01 0.04 -0.04 2.99 3.22 2daoA1 LYS 79 HE3 0.29 -0.12 0.02 -0.04 2.99 3.13 2daoA1 GLU 80 H -0.11 0.17 0.02 -0.55 8.60 8.14 2daoA1 GLU 80 HA -0.06 0.05 0.29 -0.75 4.29 3.82 2daoA1 GLU 80 HB2 -0.10 -0.07 -0.03 -0.04 2.09 1.85 2daoA1 GLU 80 HB3 -0.06 -0.08 -0.01 -0.04 1.99 1.80 2daoA1 GLU 80 HG2 -0.09 0.05 -0.05 -0.04 2.34 2.21 2daoA1 GLU 80 HG3 -0.09 -0.04 -0.06 -0.04 2.34 2.11 2daoA1 PRO 81 HA -0.02 0.16 0.45 -0.51 4.44 4.51 2daoA1 PRO 81 HB2 -0.02 0.04 0.01 -0.04 2.28 2.27 2daoA1 PRO 81 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2daoA1 PRO 81 HG2 -0.02 -0.11 0.15 -0.04 2.03 2.01 2daoA1 PRO 81 HG3 -0.02 0.07 0.10 -0.04 2.03 2.13 2daoA1 PRO 81 HD2 -0.04 0.00 0.20 -0.04 3.68 3.81 2daoA1 PRO 81 HD3 -0.04 0.19 0.17 -0.04 3.65 3.94 2daoA1 GLY 82 H -0.03 0.02 -0.00 -0.55 8.43 7.87 2daoA1 GLY 82 HA2 -0.02 0.06 0.38 -0.51 4.01 3.92 2daoA1 GLY 82 HA3 -0.03 -0.08 0.32 -0.51 4.01 3.70 2daoA1 GLN 83 H -0.05 -0.07 -0.14 -0.55 8.47 7.66 2daoA1 GLN 83 HA -0.06 0.03 0.26 -0.75 4.36 3.84 2daoA1 GLN 83 HB2 -0.11 0.02 -0.06 -0.04 2.15 1.95 2daoA1 GLN 83 HB3 -0.13 -0.20 0.04 -0.04 2.02 1.69 2daoA1 GLN 83 HG2 -0.07 -0.01 0.00 -0.04 2.40 2.28 2daoA1 GLN 83 HG3 -0.10 0.01 -0.03 -0.04 2.39 2.23 2daoA1 GLN 83 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 2daoA1 GLN 83 HE22 -0.05 0.04 -0.02 -0.04 7.69 7.62 2daoA1 ARG 84 H -0.10 -0.07 0.12 -0.55 8.46 7.86 2daoA1 ARG 84 HA -0.03 0.38 0.96 -0.75 4.34 4.89 2daoA1 ARG 84 HB2 -0.04 -0.01 -0.01 -0.04 1.90 1.80 2daoA1 ARG 84 HB3 -0.03 0.10 0.04 -0.04 1.80 1.87 2daoA1 ARG 84 HG2 -0.06 -0.01 0.06 -0.04 1.67 1.62 2daoA1 ARG 84 HG3 -0.09 -0.16 0.15 -0.04 1.67 1.52 2daoA1 ARG 84 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 2daoA1 ARG 84 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.14 2daoA1 LEU 85 H -0.17 0.03 0.09 -0.55 8.37 7.78 2daoA1 LEU 85 HA -0.27 0.28 0.88 -0.75 4.35 4.49 2daoA1 LEU 85 HB2 -0.20 0.04 0.17 -0.04 1.64 1.61 2daoA1 LEU 85 HB3 -0.27 -0.09 0.29 -0.04 1.64 1.53 2daoA1 LEU 85 HG -0.07 0.08 -0.01 -0.04 1.64 1.60 2daoA1 LEU 85 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.62 2daoA1 LEU 85 HD23 -0.48 0.01 0.05 -0.04 0.89 0.42 2daoA1 LEU 86 H -0.39 0.28 -0.38 -0.55 8.37 7.33 2daoA1 LEU 86 HA -0.56 0.20 1.00 -0.75 4.35 4.24 2daoA1 LEU 86 HB2 -0.22 -0.13 -0.03 -0.04 1.64 1.21 2daoA1 LEU 86 HB3 -0.22 -0.02 0.00 -0.04 1.64 1.35 2daoA1 LEU 86 HG -0.13 -0.04 -0.06 -0.04 1.64 1.37 2daoA1 LEU 86 HD13 -0.21 0.07 -0.15 -0.04 0.93 0.60 2daoA1 LEU 86 HD23 -0.15 -0.00 -0.08 -0.04 0.89 0.62 2daoA1 PHE 87 H -0.67 0.61 0.34 -0.55 8.34 8.07 2daoA1 PHE 87 HA -0.34 0.24 0.96 -0.75 4.62 4.73 2daoA1 PHE 87 HB2 -2.06 -0.03 0.03 -0.04 3.15 1.05 2daoA1 PHE 87 HB3 -0.49 -0.01 -0.05 -0.04 3.06 2.47 2daoA1 PHE 87 HD2 -0.14 0.05 -0.13 -0.04 7.28 7.02 2daoA1 PHE 87 HE2 0.13 0.02 -0.10 -0.04 7.38 7.40 2daoA1 PHE 87 HZ 0.25 -0.01 -0.06 -0.04 7.32 7.46 2daoA1 ARG 88 H -0.09 0.59 0.31 -0.55 8.46 8.72 2daoA1 ARG 88 HA 0.05 0.14 1.09 -0.75 4.34 4.86 2daoA1 ARG 88 HB2 -0.00 -0.06 -0.01 -0.04 1.90 1.79 2daoA1 ARG 88 HB3 -0.01 0.02 0.19 -0.04 1.80 1.96 2daoA1 ARG 88 HG2 0.12 0.00 -0.51 -0.04 1.67 1.24 2daoA1 ARG 88 HG3 0.11 0.15 -0.09 -0.04 1.67 1.80 2daoA1 ARG 88 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 2daoA1 ARG 88 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.09 2daoA1 PHE 89 H 0.43 0.47 0.19 -0.55 8.34 8.88 2daoA1 PHE 89 HA 0.31 0.04 0.67 -0.75 4.62 4.89 2daoA1 PHE 89 HB2 0.38 0.18 0.28 -0.04 3.15 3.94 2daoA1 PHE 89 HB3 0.24 0.06 0.04 -0.04 3.06 3.36 2daoA1 PHE 89 HD2 0.42 0.11 0.01 -0.04 7.28 7.78 2daoA1 PHE 89 HE2 -0.35 -0.06 -0.06 -0.04 7.38 6.87 2daoA1 PHE 89 HZ -0.32 0.07 0.02 -0.04 7.32 7.05 2daoA1 MET 90 H 0.26 0.28 0.29 -0.55 8.47 8.75 2daoA1 MET 90 HA 0.14 -0.00 0.32 -0.75 4.52 4.23 2daoA1 MET 90 HB2 0.14 0.03 0.02 -0.04 2.15 2.30 2daoA1 MET 90 HB3 0.09 -0.03 -0.04 -0.04 2.03 2.01 2daoA1 MET 90 HG2 0.07 -0.05 -0.07 -0.04 2.63 2.54 2daoA1 MET 90 HG3 0.11 0.05 -0.02 -0.04 2.56 2.66 2daoA1 MET 90 HE3 0.04 -0.00 -0.07 -0.04 2.10 2.02 2daoA1 LYS 91 H 0.18 0.26 0.11 -0.55 8.42 8.42 2daoA1 LYS 91 HA 0.09 0.12 0.76 -0.75 4.32 4.53 2daoA1 LYS 91 HB2 0.09 0.08 0.11 -0.04 1.87 2.11 2daoA1 LYS 91 HB3 0.11 -0.00 0.02 -0.04 1.79 1.88 2daoA1 LYS 91 HG2 0.06 0.02 0.00 -0.04 1.46 1.50 2daoA1 LYS 91 HG3 0.06 -0.20 0.14 -0.04 1.46 1.41 2daoA1 LYS 91 HD2 0.05 0.06 0.02 -0.04 1.69 1.78 2daoA1 LYS 91 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 2daoA1 LYS 91 HE2 0.04 -0.02 0.03 -0.04 2.99 2.99 2daoA1 LYS 91 HE3 0.05 -0.10 0.12 -0.04 2.99 3.01 2daoA1 THR 92 H 0.05 0.10 0.13 -0.55 8.28 8.02 2daoA1 THR 92 HA -0.01 0.16 0.40 -0.75 4.39 4.19 2daoA1 THR 92 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2daoA1 THR 92 HG23 -0.07 -0.06 -0.02 -0.04 1.22 1.03 2daoA1 PRO 93 HA 0.43 0.15 0.40 -0.51 4.44 4.91 2daoA1 PRO 93 HB2 -0.50 0.01 -0.05 -0.04 2.28 1.70 2daoA1 PRO 93 HB3 -0.51 0.08 0.07 -0.04 2.02 1.61 2daoA1 PRO 93 HG2 -0.47 -0.05 0.12 -0.04 2.03 1.59 2daoA1 PRO 93 HG3 -0.72 0.08 0.09 -0.04 2.03 1.44 2daoA1 PRO 93 HD2 -0.19 0.07 0.23 -0.04 3.68 3.75 2daoA1 PRO 93 HD3 -0.26 0.30 0.20 -0.04 3.65 3.85 2daoA1 ASP 94 H -0.14 0.19 -0.04 -0.55 8.40 7.87 2daoA1 ASP 94 HA -0.03 0.08 0.37 -0.75 4.63 4.30 2daoA1 ASP 94 HB2 -0.09 -0.00 0.03 -0.04 2.71 2.61 2daoA1 ASP 94 HB3 -0.05 0.07 0.05 -0.04 2.70 2.73 2daoA1 GLU 95 H 0.03 0.09 -1.00 -0.55 8.60 7.17 2daoA1 GLU 95 HA 0.02 0.08 0.40 -0.75 4.29 4.04 2daoA1 GLU 95 HB2 0.03 -0.10 0.01 -0.04 2.09 1.99 2daoA1 GLU 95 HB3 0.05 0.12 -0.06 -0.04 1.99 2.06 2daoA1 GLU 95 HG2 0.02 -0.02 0.04 -0.04 2.34 2.33 2daoA1 GLU 95 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 2daoA1 ILE 96 H 0.12 0.37 -0.29 -0.55 8.25 7.89 2daoA1 ILE 96 HA 0.05 0.20 0.79 -0.75 4.18 4.47 2daoA1 ILE 96 HB 0.04 -0.02 0.10 -0.04 1.89 1.97 2daoA1 ILE 96 HG12 0.00 0.02 -0.06 -0.04 1.49 1.42 2daoA1 ILE 96 HG13 0.04 0.00 -0.37 -0.04 1.21 0.84 2daoA1 ILE 96 HG23 -0.01 -0.02 0.09 -0.04 0.93 0.95 2daoA1 ILE 96 HD13 0.11 0.05 -0.01 -0.04 0.88 0.98 2daoA1 MET 97 H 0.08 0.31 -0.55 -0.55 8.47 7.76 2daoA1 MET 97 HA 0.17 0.06 0.70 -0.75 4.52 4.70 2daoA1 MET 97 HB2 0.04 0.15 0.19 -0.04 2.15 2.48 2daoA1 MET 97 HB3 0.04 -0.02 0.05 -0.04 2.03 2.06 2daoA1 MET 97 HG2 0.14 -0.02 -0.07 -0.04 2.63 2.64 2daoA1 MET 97 HG3 0.09 0.15 -0.23 -0.04 2.56 2.52 2daoA1 MET 97 HE3 -0.29 -0.02 -0.13 -0.04 2.10 1.62 2daoA1 SER 98 H 0.10 0.34 0.17 -0.55 8.46 8.52 2daoA1 SER 98 HA 0.05 0.14 0.50 -0.75 4.49 4.43 2daoA1 SER 98 HB2 0.04 -0.02 -0.19 -0.04 3.95 3.74 2daoA1 SER 98 HB3 0.03 -0.09 0.02 -0.04 3.93 3.85 2daoA1 GLY 99 H 0.04 0.24 -0.00 -0.55 8.43 8.17 2daoA1 GLY 99 HA2 0.06 -0.04 0.59 -0.51 4.01 4.11 2daoA1 GLY 99 HA3 0.06 0.09 0.28 -0.51 4.01 3.93 2daoA1 ARG 100 H 0.04 0.03 0.02 -0.55 8.46 7.99 2daoA1 ARG 100 HA 0.03 0.27 0.95 -0.75 4.34 4.83 2daoA1 ARG 100 HB2 0.02 -0.03 -0.08 -0.04 1.90 1.76 2daoA1 ARG 100 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 2daoA1 ARG 100 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 2daoA1 ARG 100 HG3 0.02 0.05 0.07 -0.04 1.67 1.77 2daoA1 ARG 100 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 2daoA1 ARG 100 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 2daoA1 THR 101 H 0.00 0.16 0.12 -0.55 8.28 8.01 2daoA1 THR 101 HA 0.06 0.13 0.69 -0.75 4.39 4.51 2daoA1 THR 101 HB -0.02 -0.00 0.01 -0.04 4.32 4.27 2daoA1 THR 101 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.09 2daoA1 ASP 102 H -0.34 0.20 0.12 -0.55 8.40 7.84 2daoA1 ASP 102 HA -1.19 0.06 0.33 -0.75 4.63 3.07 2daoA1 ASP 102 HB2 -0.20 -0.03 -0.10 -0.04 2.71 2.34 2daoA1 ASP 102 HB3 -0.17 0.12 0.10 -0.04 2.70 2.71 2daoA1 ARG 103 H -0.15 -0.07 -0.39 -0.55 8.46 7.30 2daoA1 ARG 103 HA -0.07 0.27 0.65 -0.75 4.34 4.45 2daoA1 ARG 103 HB2 0.05 -0.13 0.01 -0.04 1.90 1.80 2daoA1 ARG 103 HB3 0.04 0.09 0.06 -0.04 1.80 1.94 2daoA1 ARG 103 HG2 -0.02 0.14 -0.07 -0.04 1.67 1.68 2daoA1 ARG 103 HG3 0.02 -0.17 -0.11 -0.04 1.67 1.37 2daoA1 ARG 103 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 2daoA1 ARG 103 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 2daoA1 LEU 104 H -0.03 0.23 0.14 -0.55 8.37 8.17 2daoA1 LEU 104 HA -0.09 0.09 0.30 -0.75 4.35 3.89 2daoA1 LEU 104 HB2 -0.06 0.07 0.18 -0.04 1.64 1.79 2daoA1 LEU 104 HB3 0.06 0.02 0.03 -0.04 1.64 1.71 2daoA1 LEU 104 HG -0.25 0.03 0.00 -0.04 1.64 1.38 2daoA1 LEU 104 HD13 -0.00 -0.01 -0.17 -0.04 0.93 0.71 2daoA1 LEU 104 HD23 -0.37 0.00 0.03 -0.04 0.89 0.51 2daoA1 GLU 105 H 0.09 0.07 -0.41 -0.55 8.60 7.80 2daoA1 GLU 105 HA 0.15 0.09 0.25 -0.75 4.29 4.02 2daoA1 GLU 105 HB2 0.15 -0.14 0.00 -0.04 2.09 2.06 2daoA1 GLU 105 HB3 0.09 0.09 -0.07 -0.04 1.99 2.06 2daoA1 GLU 105 HG2 0.13 -0.01 0.07 -0.04 2.34 2.48 2daoA1 GLU 105 HG3 0.10 -0.03 0.01 -0.04 2.34 2.38 2daoA1 HIS 106 H 0.27 0.26 -0.22 -0.55 8.41 8.18 2daoA1 HIS 106 HA -0.00 0.00 0.33 -0.75 4.63 4.20 2daoA1 HIS 106 HB2 -0.03 0.21 -0.04 -0.04 3.26 3.35 2daoA1 HIS 106 HB3 -0.03 0.01 -0.06 -0.04 3.20 3.07 2daoA1 HIS 106 HD2 0.00 -0.05 0.01 -0.04 6.97 6.89 2daoA1 HIS 106 HE1 -0.01 0.06 0.06 -0.04 7.75 7.82 2daoA1 LEU 107 H 0.05 0.54 -0.48 -0.55 8.37 7.92 2daoA1 LEU 107 HA -0.04 -0.02 0.60 -0.75 4.35 4.14 2daoA1 LEU 107 HB2 -0.14 0.16 0.17 -0.04 1.64 1.78 2daoA1 LEU 107 HB3 -0.22 -0.10 0.24 -0.04 1.64 1.52 2daoA1 LEU 107 HG -0.10 -0.03 -0.07 -0.04 1.64 1.41 2daoA1 LEU 107 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.59 2daoA1 LEU 107 HD23 -0.30 -0.02 0.01 -0.04 0.89 0.54 2daoA1 GLU 108 H 0.05 0.35 -0.65 -0.55 8.60 7.81 2daoA1 GLU 108 HA 0.19 -0.01 0.84 -0.75 4.29 4.55 2daoA1 GLU 108 HB2 0.13 0.23 0.10 -0.04 2.09 2.50 2daoA1 GLU 108 HB3 0.13 -0.04 0.11 -0.04 1.99 2.14 2daoA1 GLU 108 HG2 0.04 -0.11 -0.07 -0.04 2.34 2.15 2daoA1 GLU 108 HG3 0.03 -0.07 0.08 -0.04 2.34 2.34 2daoA1 SER 109 H 0.03 0.20 0.07 -0.55 8.46 8.21 2daoA1 SER 109 HA 0.04 0.22 0.81 -0.75 4.49 4.81 2daoA1 SER 109 HB2 -0.01 0.01 0.20 -0.04 3.95 4.11 2daoA1 SER 109 HB3 -0.00 0.06 -0.05 -0.04 3.93 3.90 2daoA1 GLN 110 H 0.02 0.08 -0.26 -0.55 8.47 7.76 2daoA1 GLN 110 HA -0.00 0.29 0.92 -0.75 4.36 4.81 2daoA1 GLN 110 HB2 -0.02 0.12 0.08 -0.04 2.15 2.29 2daoA1 GLN 110 HB3 -0.06 -0.12 0.14 -0.04 2.02 1.95 2daoA1 GLN 110 HG2 -0.02 0.01 -0.17 -0.04 2.40 2.17 2daoA1 GLN 110 HG3 -0.01 0.06 0.02 -0.04 2.39 2.41 2daoA1 GLN 110 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 2daoA1 GLN 110 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 2daoA1 GLU 111 H -0.02 0.11 -0.01 -0.55 8.60 8.13 2daoA1 GLU 111 HA 0.02 0.13 0.43 -0.75 4.29 4.11 2daoA1 GLU 111 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 2daoA1 GLU 111 HB3 -0.05 -0.02 0.09 -0.04 1.99 1.98 2daoA1 GLU 111 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.27 2daoA1 GLU 111 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2daoA1 LEU 112 H 0.03 0.57 -0.72 -0.55 8.37 7.71 2daoA1 LEU 112 HA 0.09 0.20 0.87 -0.75 4.35 4.76 2daoA1 LEU 112 HB2 0.04 0.04 -0.16 -0.04 1.64 1.52 2daoA1 LEU 112 HB3 0.03 -0.01 -0.08 -0.04 1.64 1.55 2daoA1 LEU 112 HG 0.16 -0.12 -0.47 -0.04 1.64 1.17 2daoA1 LEU 112 HD13 0.04 0.10 0.04 -0.04 0.93 1.06 2daoA1 LEU 112 HD23 0.34 0.01 -0.02 -0.04 0.89 1.17 2daoA1 SER 113 H 0.02 0.30 0.11 -0.55 8.46 8.35 2daoA1 SER 113 HA 0.01 -0.01 0.44 -0.75 4.49 4.18 2daoA1 SER 113 HB2 -0.00 -0.02 -0.23 -0.04 3.95 3.66 2daoA1 SER 113 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 2daoA1 GLY 114 H 0.00 0.03 0.08 -0.55 8.43 8.01 2daoA1 GLY 114 HA2 -0.00 -0.03 0.42 -0.51 4.01 3.90 2daoA1 GLY 114 HA3 -0.00 0.27 0.94 -0.51 4.01 4.71 2daoA1 PRO 115 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2daoA1 PRO 115 HB2 0.00 -0.17 0.10 -0.04 2.28 2.17 2daoA1 PRO 115 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 2daoA1 PRO 115 HG2 -0.00 0.07 0.03 -0.04 2.03 2.08 2daoA1 PRO 115 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 2daoA1 PRO 115 HD2 -0.00 0.16 0.23 -0.04 3.68 4.03 2daoA1 PRO 115 HD3 -0.00 0.10 0.20 -0.04 3.65 3.90 2daoA1 SER 116 H 0.00 0.08 0.18 -0.55 8.46 8.18 2daoA1 SER 116 HA 0.00 0.28 0.69 -0.75 4.49 4.71 2daoA1 SER 116 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 2daoA1 SER 116 HB3 0.01 0.08 0.05 -0.04 3.93 4.02 2daoA1 SER 117 H 0.00 -0.04 -0.06 -0.55 8.46 7.82 2daoA1 SER 117 HA 0.00 0.01 0.28 -0.75 4.49 4.03 2daoA1 SER 117 HB2 -0.00 0.11 -0.33 -0.04 3.95 3.69 2daoA1 SER 117 HB3 -0.00 0.01 0.18 -0.04 3.93 4.08 2daoA1 GLY 118 H 0.00 -0.08 -0.46 -0.55 8.43 7.35 2daoA1 GLY 118 HA2 0.00 0.26 0.53 -0.51 4.01 4.29 2daoA1 GLY 118 HA3 0.00 0.02 0.10 -0.51 4.01 3.61