============================================================================= 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 -4.320 8.005 13.689 -99.200 -91.000 TRP6 12 1.020 -4.122 6.237 15.240 -99.200 -91.000 TYR 14 0.840 -9.508 5.953 4.725 -99.200 -91.000 TYR 16 0.840 -8.172 -2.013 12.924 -99.200 -91.000 TYR 24 0.840 -12.628 -0.453 0.724 -99.200 -91.000 PHE 27 1.000 -7.775 0.565 -4.477 -99.200 -91.000 TRP 30 1.040 -4.299 -6.114 8.519 -99.200 -91.000 TRP6 30 1.020 -3.220 -4.578 9.948 -99.200 -91.000 PHE 38 1.000 -0.425 0.486 8.840 -99.200 -91.000 TRP 50 1.040 -7.182 11.188 3.466 -99.200 -91.000 TRP6 50 1.020 -7.940 11.018 5.694 -99.200 -91.000 HIS 53 0.900 -13.065 10.411 3.958 -99.200 -91.000 TYR 61 0.840 1.917 8.285 0.384 -99.200 -91.000 HIS 70 0.900 0.590 15.236 14.850 -99.200 -91.000 TYR 71 0.840 -1.705 10.923 13.609 -99.200 -91.000 TYR 72 0.840 5.372 8.124 10.725 -99.200 -91.000 PHE 87 1.000 2.606 4.119 6.114 -99.200 -91.000 PHE 89 1.000 -1.532 1.237 12.501 -99.200 -91.000 HIS 106 0.900 -4.813 21.432 17.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daoA16 GLY 1 HA2 0.01 -0.06 0.13 -0.51 4.01 3.57 2daoA16 GLY 1 HA3 0.01 -0.03 0.17 -0.51 4.01 3.64 2daoA16 SER 2 H 0.01 0.05 0.06 -0.55 8.46 8.04 2daoA16 SER 2 HA 0.02 0.16 0.65 -0.75 4.49 4.56 2daoA16 SER 2 HB2 0.02 -0.05 0.04 -0.04 3.95 3.91 2daoA16 SER 2 HB3 0.02 0.02 0.04 -0.04 3.93 3.98 2daoA16 SER 3 H 0.01 0.15 0.10 -0.55 8.46 8.18 2daoA16 SER 3 HA 0.01 0.10 0.34 -0.75 4.49 4.18 2daoA16 SER 3 HB2 0.01 -0.15 -0.14 -0.04 3.95 3.63 2daoA16 SER 3 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2daoA16 GLY 4 H 0.01 0.05 -0.41 -0.55 8.43 7.54 2daoA16 GLY 4 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 2daoA16 GLY 4 HA3 0.01 0.23 0.86 -0.51 4.01 4.61 2daoA16 SER 5 H 0.01 0.11 -0.15 -0.55 8.46 7.88 2daoA16 SER 5 HA 0.01 0.24 0.93 -0.75 4.49 4.92 2daoA16 SER 5 HB2 0.01 0.03 -0.04 -0.04 3.95 3.90 2daoA16 SER 5 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 2daoA16 SER 6 H 0.01 0.10 0.08 -0.55 8.46 8.10 2daoA16 SER 6 HA 0.01 0.19 0.81 -0.75 4.49 4.74 2daoA16 SER 6 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 2daoA16 SER 6 HB3 0.00 0.08 -0.12 -0.04 3.93 3.85 2daoA16 GLY 7 H 0.02 0.17 -0.03 -0.55 8.43 8.04 2daoA16 GLY 7 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2daoA16 GLY 7 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 2daoA16 CYS 8 H 0.02 0.24 0.14 -0.55 8.50 8.36 2daoA16 CYS 8 HA 0.06 0.16 0.73 -0.75 4.58 4.78 2daoA16 CYS 8 HB2 0.11 -0.01 -0.02 -0.04 2.97 3.01 2daoA16 CYS 8 HB3 0.07 0.08 -0.19 -0.04 2.97 2.88 2daoA16 ARG 9 H 0.09 0.24 0.09 -0.55 8.46 8.33 2daoA16 ARG 9 HA 0.08 0.13 0.95 -0.75 4.34 4.75 2daoA16 ARG 9 HB2 0.02 -0.01 -0.12 -0.04 1.90 1.75 2daoA16 ARG 9 HB3 0.06 0.04 0.12 -0.04 1.80 1.97 2daoA16 ARG 9 HG2 0.05 0.05 -0.13 -0.04 1.67 1.60 2daoA16 ARG 9 HG3 0.01 -0.02 0.05 -0.04 1.67 1.68 2daoA16 ARG 9 HD2 -0.15 0.02 -0.05 -0.04 3.22 3.00 2daoA16 ARG 9 HD3 -0.06 -0.03 -0.04 -0.04 3.22 3.05 2daoA16 LEU 10 H 0.17 0.18 0.12 -0.55 8.37 8.30 2daoA16 LEU 10 HA 0.38 0.38 0.79 -0.75 4.35 5.15 2daoA16 LEU 10 HB2 0.30 -0.07 -0.12 -0.04 1.64 1.71 2daoA16 LEU 10 HB3 0.69 -0.18 0.06 -0.04 1.64 2.17 2daoA16 LEU 10 HG 0.29 -0.07 -0.57 -0.04 1.64 1.25 2daoA16 LEU 10 HD13 0.54 -0.02 -0.25 -0.04 0.93 1.16 2daoA16 LEU 10 HD23 0.35 0.06 -0.13 -0.04 0.89 1.13 2daoA16 LEU 11 H 0.40 0.17 0.12 -0.55 8.37 8.52 2daoA16 LEU 11 HA -0.60 0.25 0.73 -0.75 4.35 3.98 2daoA16 LEU 11 HB2 -1.24 0.16 0.06 -0.04 1.64 0.58 2daoA16 LEU 11 HB3 -0.08 -0.06 0.20 -0.04 1.64 1.66 2daoA16 LEU 11 HG -0.21 -0.03 -0.32 -0.04 1.64 1.04 2daoA16 LEU 11 HD13 -1.15 0.01 -0.12 -0.04 0.93 -0.36 2daoA16 LEU 11 HD23 -0.36 -0.09 -0.03 -0.04 0.89 0.38 2daoA16 TRP 12 H 0.53 0.13 0.06 -0.55 7.97 8.15 2daoA16 TRP 12 HA 0.04 0.07 0.26 -0.75 4.62 4.24 2daoA16 TRP 12 HB2 0.07 0.08 -0.03 -0.04 3.23 3.31 2daoA16 TRP 12 HB3 0.20 -0.00 0.02 -0.04 3.23 3.42 2daoA16 TRP 12 HD1 -0.02 -0.10 -0.07 -0.04 7.22 6.98 2daoA16 TRP 12 HE1 -0.18 0.05 -0.16 -0.04 10.20 9.87 2daoA16 TRP 12 HE3 0.18 0.02 -0.21 -0.04 7.59 7.54 2daoA16 TRP 12 HZ2 -0.15 0.04 -0.11 -0.04 7.44 7.17 2daoA16 TRP 12 HZ3 -0.24 0.07 -0.13 -0.04 7.13 6.79 2daoA16 TRP 12 HH2 -0.18 -0.01 -0.01 -0.04 7.19 6.95 2daoA16 ASP 13 H -0.98 -0.03 -0.73 -0.55 8.40 6.11 2daoA16 ASP 13 HA -1.11 0.07 0.40 -0.75 4.63 3.23 2daoA16 ASP 13 HB2 -1.24 -0.03 -0.08 -0.04 2.71 1.32 2daoA16 ASP 13 HB3 -0.35 0.07 -0.09 -0.04 2.70 2.28 2daoA16 TYR 14 H 0.02 0.21 -0.16 -0.55 8.29 7.81 2daoA16 TYR 14 HA 0.01 -0.01 0.28 -0.75 4.56 4.09 2daoA16 TYR 14 HB2 0.47 0.10 0.21 -0.04 3.06 3.79 2daoA16 TYR 14 HB3 0.03 0.10 0.12 -0.04 2.98 3.19 2daoA16 TYR 14 HD2 0.15 -0.01 -0.11 -0.04 7.15 7.13 2daoA16 TYR 14 HE2 0.19 -0.01 -0.11 -0.04 6.85 6.88 2daoA16 VAL 15 H -0.04 0.24 -1.10 -0.55 8.24 6.79 2daoA16 VAL 15 HA -0.13 0.00 0.28 -0.75 4.13 3.53 2daoA16 VAL 15 HB -0.05 0.06 0.13 -0.04 2.12 2.22 2daoA16 VAL 15 HG13 -0.28 -0.03 -0.13 -0.04 0.97 0.49 2daoA16 VAL 15 HG23 0.14 -0.02 -0.07 -0.04 0.95 0.95 2daoA16 TYR 16 H -0.11 0.35 0.06 -0.55 8.29 8.04 2daoA16 TYR 16 HA -0.15 -0.01 0.34 -0.75 4.56 3.98 2daoA16 TYR 16 HB2 -0.32 0.03 0.16 -0.04 3.06 2.89 2daoA16 TYR 16 HB3 -0.22 -0.00 0.04 -0.04 2.98 2.75 2daoA16 TYR 16 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.09 2daoA16 TYR 16 HE2 0.12 0.02 -0.04 -0.04 6.85 6.91 2daoA16 GLN 17 H -0.13 0.24 -0.28 -0.55 8.47 7.75 2daoA16 GLN 17 HA -0.19 -0.03 0.27 -0.75 4.36 3.65 2daoA16 GLN 17 HB2 -0.30 0.23 0.04 -0.04 2.15 2.07 2daoA16 GLN 17 HB3 -0.22 -0.01 -0.01 -0.04 2.02 1.74 2daoA16 GLN 17 HG2 -0.09 -0.06 -0.03 -0.04 2.40 2.18 2daoA16 GLN 17 HG3 -0.06 -0.00 -0.03 -0.04 2.39 2.26 2daoA16 GLN 17 HE21 -0.09 0.03 -0.00 -0.04 6.97 6.87 2daoA16 GLN 17 HE22 -0.06 -0.01 0.00 -0.04 7.69 7.58 2daoA16 LEU 18 H -0.37 0.43 -0.69 -0.55 8.37 7.19 2daoA16 LEU 18 HA -0.49 0.02 0.63 -0.75 4.35 3.75 2daoA16 LEU 18 HB2 -0.27 0.13 0.21 -0.04 1.64 1.67 2daoA16 LEU 18 HB3 -0.14 -0.00 0.01 -0.04 1.64 1.46 2daoA16 LEU 18 HG -0.99 0.21 0.00 -0.04 1.64 0.82 2daoA16 LEU 18 HD13 -0.08 -0.04 -0.09 -0.04 0.93 0.67 2daoA16 LEU 18 HD23 -0.38 -0.02 -0.05 -0.04 0.89 0.39 2daoA16 LEU 19 H -0.27 0.45 0.11 -0.55 8.37 8.12 2daoA16 LEU 19 HA -0.24 0.08 0.20 -0.75 4.35 3.64 2daoA16 LEU 19 HB2 -0.27 0.02 0.10 -0.04 1.64 1.44 2daoA16 LEU 19 HB3 -0.08 -0.04 -0.13 -0.04 1.64 1.35 2daoA16 LEU 19 HG -2.27 -0.06 -0.16 -0.04 1.64 -0.89 2daoA16 LEU 19 HD13 -0.83 0.03 -0.35 -0.04 0.93 -0.26 2daoA16 LEU 19 HD23 -0.44 -0.02 -0.19 -0.04 0.89 0.21 2daoA16 SER 20 H -0.26 0.53 -0.27 -0.55 8.46 7.91 2daoA16 SER 20 HA -0.04 -0.05 0.29 -0.75 4.49 3.94 2daoA16 SER 20 HB2 -0.38 -0.06 -0.01 -0.04 3.95 3.47 2daoA16 SER 20 HB3 -0.22 0.11 -0.03 -0.04 3.93 3.76 2daoA16 ASP 21 H -0.14 0.32 -0.31 -0.55 8.40 7.73 2daoA16 ASP 21 HA 0.03 -0.06 0.56 -0.75 4.63 4.41 2daoA16 ASP 21 HB2 -0.21 0.19 0.28 -0.04 2.71 2.92 2daoA16 ASP 21 HB3 0.26 -0.18 0.08 -0.04 2.70 2.81 2daoA16 SER 22 H 0.06 0.24 0.32 -0.55 8.46 8.53 2daoA16 SER 22 HA 0.08 0.17 0.37 -0.75 4.49 4.35 2daoA16 SER 22 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 2daoA16 SER 22 HB3 0.06 0.10 0.21 -0.04 3.93 4.25 2daoA16 ARG 23 H 0.12 0.09 -0.26 -0.55 8.46 7.86 2daoA16 ARG 23 HA -0.00 0.03 0.35 -0.75 4.34 3.96 2daoA16 ARG 23 HB2 0.14 0.05 -0.03 -0.04 1.90 2.03 2daoA16 ARG 23 HB3 -0.09 0.01 0.09 -0.04 1.80 1.77 2daoA16 ARG 23 HG2 0.02 0.01 0.06 -0.04 1.67 1.71 2daoA16 ARG 23 HG3 0.07 -0.06 0.07 -0.04 1.67 1.71 2daoA16 ARG 23 HD2 0.11 0.01 0.02 -0.04 3.22 3.32 2daoA16 ARG 23 HD3 0.04 0.02 0.02 -0.04 3.22 3.25 2daoA16 TYR 24 H 0.32 0.61 -0.86 -0.55 8.29 7.80 2daoA16 TYR 24 HA 0.18 0.07 0.82 -0.75 4.56 4.87 2daoA16 TYR 24 HB2 0.02 0.40 0.10 -0.04 3.06 3.54 2daoA16 TYR 24 HB3 0.12 -0.13 0.16 -0.04 2.98 3.08 2daoA16 TYR 24 HD2 0.07 -0.03 -0.06 -0.04 7.15 7.09 2daoA16 TYR 24 HE2 0.06 -0.03 -0.03 -0.04 6.85 6.80 2daoA16 GLU 25 H 0.05 0.45 -0.20 -0.55 8.60 8.36 2daoA16 GLU 25 HA 0.05 0.43 0.51 -0.75 4.29 4.53 2daoA16 GLU 25 HB2 0.01 0.06 0.21 -0.04 2.09 2.33 2daoA16 GLU 25 HB3 0.01 -0.07 -0.05 -0.04 1.99 1.84 2daoA16 GLU 25 HG2 0.06 -0.03 0.12 -0.04 2.34 2.45 2daoA16 GLU 25 HG3 0.06 0.08 0.22 -0.04 2.34 2.65 2daoA16 ASN 26 H -0.09 0.18 -0.01 -0.55 8.53 8.07 2daoA16 ASN 26 HA -0.10 0.05 0.27 -0.75 4.76 4.22 2daoA16 ASN 26 HB2 -0.54 0.02 -0.03 -0.04 2.88 2.29 2daoA16 ASN 26 HB3 -0.29 0.01 0.03 -0.04 2.79 2.50 2daoA16 ASN 26 HD21 -0.26 0.02 0.02 -0.04 7.03 6.77 2daoA16 ASN 26 HD22 -0.13 0.01 0.03 -0.04 7.74 7.61 2daoA16 PHE 27 H -0.03 0.04 -0.91 -0.55 8.34 6.90 2daoA16 PHE 27 HA 0.03 0.04 0.61 -0.75 4.62 4.54 2daoA16 PHE 27 HB2 0.10 0.15 -0.01 -0.04 3.15 3.35 2daoA16 PHE 27 HB3 0.10 -0.08 -0.03 -0.04 3.06 3.01 2daoA16 PHE 27 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 2daoA16 PHE 27 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.24 2daoA16 PHE 27 HZ -0.00 0.01 -0.04 -0.04 7.32 7.24 2daoA16 ILE 28 H 0.15 0.39 -0.05 -0.55 8.25 8.18 2daoA16 ILE 28 HA 0.06 -0.08 0.78 -0.75 4.18 4.18 2daoA16 ILE 28 HB 0.12 -0.04 -0.12 -0.04 1.89 1.81 2daoA16 ILE 28 HG12 -0.09 0.00 -0.26 -0.04 1.49 1.10 2daoA16 ILE 28 HG13 0.05 0.21 -0.05 -0.04 1.21 1.38 2daoA16 ILE 28 HG23 0.05 0.03 -0.04 -0.04 0.93 0.93 2daoA16 ILE 28 HD13 0.18 -0.04 -0.16 -0.04 0.88 0.81 2daoA16 ARG 29 H 0.00 0.23 0.28 -0.55 8.46 8.42 2daoA16 ARG 29 HA -0.04 0.26 0.93 -0.75 4.34 4.74 2daoA16 ARG 29 HB2 0.08 -0.04 0.10 -0.04 1.90 2.01 2daoA16 ARG 29 HB3 0.03 0.05 -0.05 -0.04 1.80 1.79 2daoA16 ARG 29 HG2 0.02 -0.03 0.03 -0.04 1.67 1.66 2daoA16 ARG 29 HG3 0.06 0.01 -0.24 -0.04 1.67 1.46 2daoA16 ARG 29 HD2 0.02 0.03 -0.14 -0.04 3.22 3.08 2daoA16 ARG 29 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 2daoA16 TRP 30 H 0.22 0.18 0.13 -0.55 7.97 7.96 2daoA16 TRP 30 HA 0.16 0.08 0.71 -0.75 4.62 4.82 2daoA16 TRP 30 HB2 0.07 0.02 0.16 -0.04 3.23 3.44 2daoA16 TRP 30 HB3 0.09 -0.09 -0.07 -0.04 3.23 3.12 2daoA16 TRP 30 HD1 0.03 0.07 -0.04 -0.04 7.22 7.24 2daoA16 TRP 30 HE1 -0.04 0.03 -0.18 -0.04 10.20 9.96 2daoA16 TRP 30 HE3 0.23 0.20 -0.33 -0.04 7.59 7.65 2daoA16 TRP 30 HZ2 0.30 -0.01 -0.07 -0.04 7.44 7.62 2daoA16 TRP 30 HZ3 0.47 0.08 -0.66 -0.04 7.13 6.98 2daoA16 TRP 30 HH2 0.30 0.04 -0.08 -0.04 7.19 7.41 2daoA16 GLU 31 H 0.32 0.35 0.39 -0.55 8.60 9.11 2daoA16 GLU 31 HA 0.12 0.08 0.42 -0.75 4.29 4.16 2daoA16 GLU 31 HB2 0.14 0.01 -0.21 -0.04 2.09 2.00 2daoA16 GLU 31 HB3 0.07 -0.01 -0.11 -0.04 1.99 1.90 2daoA16 GLU 31 HG2 0.03 -0.03 -0.14 -0.04 2.34 2.17 2daoA16 GLU 31 HG3 -0.02 -0.00 -0.19 -0.04 2.34 2.09 2daoA16 ASP 32 H 0.28 0.39 0.03 -0.55 8.40 8.55 2daoA16 ASP 32 HA 0.10 0.23 0.85 -0.75 4.63 5.06 2daoA16 ASP 32 HB2 0.11 0.02 0.07 -0.04 2.71 2.86 2daoA16 ASP 32 HB3 0.07 -0.11 0.07 -0.04 2.70 2.69 2daoA16 LYS 33 H 0.08 0.33 -0.07 -0.55 8.42 8.20 2daoA16 LYS 33 HA -0.28 0.05 0.34 -0.75 4.32 3.68 2daoA16 LYS 33 HB2 -0.07 0.00 0.10 -0.04 1.87 1.86 2daoA16 LYS 33 HB3 -0.20 0.07 -0.03 -0.04 1.79 1.59 2daoA16 LYS 33 HG2 -0.15 -0.04 -0.00 -0.04 1.46 1.22 2daoA16 LYS 33 HG3 -0.13 0.06 0.02 -0.04 1.46 1.37 2daoA16 LYS 33 HD2 -0.46 0.02 0.01 -0.04 1.69 1.22 2daoA16 LYS 33 HD3 -1.42 -0.03 0.01 -0.04 1.68 0.20 2daoA16 LYS 33 HE2 -0.63 0.02 -0.03 -0.04 2.99 2.31 2daoA16 LYS 33 HE3 -0.48 -0.00 -0.01 -0.04 2.99 2.45 2daoA16 GLU 34 H -0.00 0.05 -0.35 -0.55 8.60 7.75 2daoA16 GLU 34 HA -0.03 0.08 0.35 -0.75 4.29 3.94 2daoA16 GLU 34 HB2 0.01 0.06 -0.01 -0.04 2.09 2.10 2daoA16 GLU 34 HB3 -0.00 0.01 0.07 -0.04 1.99 2.02 2daoA16 GLU 34 HG2 0.03 -0.13 -0.04 -0.04 2.34 2.16 2daoA16 GLU 34 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 2daoA16 SER 35 H 0.05 0.22 -0.32 -0.55 8.46 7.86 2daoA16 SER 35 HA 0.05 0.26 0.83 -0.75 4.49 4.88 2daoA16 SER 35 HB2 0.07 -0.07 0.04 -0.04 3.95 3.94 2daoA16 SER 35 HB3 0.08 0.01 0.11 -0.04 3.93 4.08 2daoA16 LYS 36 H 0.01 0.46 -0.40 -0.55 8.42 7.94 2daoA16 LYS 36 HA -0.07 -0.06 0.29 -0.75 4.32 3.72 2daoA16 LYS 36 HB2 0.22 0.24 -0.21 -0.04 1.87 2.07 2daoA16 LYS 36 HB3 0.47 -0.12 0.25 -0.04 1.79 2.35 2daoA16 LYS 36 HG2 -0.11 0.12 0.06 -0.04 1.46 1.49 2daoA16 LYS 36 HG3 0.01 0.04 -0.01 -0.04 1.46 1.47 2daoA16 LYS 36 HD2 -0.21 -0.07 0.02 -0.04 1.69 1.39 2daoA16 LYS 36 HD3 -0.25 -0.02 0.02 -0.04 1.68 1.39 2daoA16 LYS 36 HE2 -0.10 -0.01 0.02 -0.04 2.99 2.86 2daoA16 LYS 36 HE3 0.04 0.07 0.05 -0.04 2.99 3.11 2daoA16 ILE 37 H 0.36 0.30 -0.30 -0.55 8.25 8.05 2daoA16 ILE 37 HA 0.37 0.22 1.10 -0.75 4.18 5.11 2daoA16 ILE 37 HB 0.19 -0.28 0.10 -0.04 1.89 1.86 2daoA16 ILE 37 HG12 0.12 0.04 -0.06 -0.04 1.49 1.55 2daoA16 ILE 37 HG13 0.16 0.05 -0.29 -0.04 1.21 1.09 2daoA16 ILE 37 HG23 0.00 0.05 -0.08 -0.04 0.93 0.86 2daoA16 ILE 37 HD13 0.05 -0.02 -0.05 -0.04 0.88 0.82 2daoA16 PHE 38 H -0.00 0.66 0.40 -0.55 8.34 8.84 2daoA16 PHE 38 HA -0.00 0.01 1.11 -0.75 4.62 4.99 2daoA16 PHE 38 HB2 -0.29 0.04 0.00 -0.04 3.15 2.85 2daoA16 PHE 38 HB3 -0.80 0.00 -0.12 -0.04 3.06 2.10 2daoA16 PHE 38 HD2 0.12 -0.02 -0.09 -0.04 7.28 7.24 2daoA16 PHE 38 HE2 -0.83 -0.01 -0.12 -0.04 7.38 6.38 2daoA16 PHE 38 HZ -1.02 -0.03 -0.12 -0.04 7.32 6.11 2daoA16 ARG 39 H 0.03 0.47 0.28 -0.55 8.46 8.69 2daoA16 ARG 39 HA -0.27 0.14 0.88 -0.75 4.34 4.33 2daoA16 ARG 39 HB2 -0.13 -0.01 -0.10 -0.04 1.90 1.61 2daoA16 ARG 39 HB3 -0.05 -0.02 0.03 -0.04 1.80 1.72 2daoA16 ARG 39 HG2 -0.10 0.03 -0.40 -0.04 1.67 1.15 2daoA16 ARG 39 HG3 -0.19 0.19 0.04 -0.04 1.67 1.67 2daoA16 ARG 39 HD2 -0.08 -0.05 -0.09 -0.04 3.22 2.97 2daoA16 ARG 39 HD3 -0.04 -0.02 -0.11 -0.04 3.22 3.00 2daoA16 ILE 40 H -0.12 0.27 0.13 -0.55 8.25 7.98 2daoA16 ILE 40 HA 0.09 0.13 0.65 -0.75 4.18 4.30 2daoA16 ILE 40 HB -0.00 -0.00 0.19 -0.04 1.89 2.03 2daoA16 ILE 40 HG12 0.22 0.07 -0.04 -0.04 1.49 1.69 2daoA16 ILE 40 HG13 0.35 -0.02 -0.05 -0.04 1.21 1.44 2daoA16 ILE 40 HG23 0.01 -0.01 -0.26 -0.04 0.93 0.63 2daoA16 ILE 40 HD13 0.42 -0.02 -0.04 -0.04 0.88 1.20 2daoA16 VAL 41 H 0.05 0.30 0.35 -0.55 8.24 8.40 2daoA16 VAL 41 HA -0.01 -0.04 0.31 -0.75 4.13 3.64 2daoA16 VAL 41 HB 0.06 0.08 -0.06 -0.04 2.12 2.16 2daoA16 VAL 41 HG13 -0.01 -0.04 0.01 -0.04 0.97 0.88 2daoA16 VAL 41 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 2daoA16 ASP 42 H 0.10 0.37 -0.22 -0.55 8.40 8.10 2daoA16 ASP 42 HA 0.01 0.19 0.76 -0.75 4.63 4.83 2daoA16 ASP 42 HB2 0.23 0.08 0.05 -0.04 2.71 3.03 2daoA16 ASP 42 HB3 0.15 -0.29 0.07 -0.04 2.70 2.58 2daoA16 PRO 43 HA -0.03 0.09 0.49 -0.51 4.44 4.48 2daoA16 PRO 43 HB2 -0.42 -0.02 0.02 -0.04 2.28 1.82 2daoA16 PRO 43 HB3 -0.80 0.08 0.13 -0.04 2.02 1.39 2daoA16 PRO 43 HG2 -0.16 -0.03 0.16 -0.04 2.03 1.96 2daoA16 PRO 43 HG3 -0.35 0.11 0.11 -0.04 2.03 1.86 2daoA16 PRO 43 HD2 -0.06 0.14 0.27 -0.04 3.68 3.98 2daoA16 PRO 43 HD3 -0.13 0.37 0.10 -0.04 3.65 3.95 2daoA16 ASN 44 H -0.02 0.22 -0.00 -0.55 8.53 8.18 2daoA16 ASN 44 HA 0.05 0.08 0.44 -0.75 4.76 4.58 2daoA16 ASN 44 HB2 0.02 -0.00 0.12 -0.04 2.88 2.97 2daoA16 ASN 44 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 2daoA16 ASN 44 HD21 0.03 -0.03 0.04 -0.04 7.03 7.02 2daoA16 ASN 44 HD22 0.03 0.05 0.01 -0.04 7.74 7.78 2daoA16 GLY 45 H 0.07 0.01 -0.42 -0.55 8.43 7.55 2daoA16 GLY 45 HA2 0.03 0.17 0.59 -0.51 4.01 4.29 2daoA16 GLY 45 HA3 0.19 0.06 0.23 -0.51 4.01 3.98 2daoA16 LEU 46 H 0.03 0.40 -0.07 -0.55 8.37 8.19 2daoA16 LEU 46 HA -0.30 0.09 0.50 -0.75 4.35 3.89 2daoA16 LEU 46 HB2 0.11 0.10 0.11 -0.04 1.64 1.92 2daoA16 LEU 46 HB3 0.10 -0.07 0.20 -0.04 1.64 1.83 2daoA16 LEU 46 HG 0.22 -0.08 -0.24 -0.04 1.64 1.50 2daoA16 LEU 46 HD13 0.18 0.01 -0.08 -0.04 0.93 0.99 2daoA16 LEU 46 HD23 0.20 -0.02 -0.10 -0.04 0.89 0.93 2daoA16 ALA 47 H 0.08 0.52 0.01 -0.55 8.40 8.46 2daoA16 ALA 47 HA 0.19 -0.05 0.26 -0.75 4.34 3.98 2daoA16 ALA 47 HB3 0.14 0.03 -0.10 -0.04 1.41 1.44 2daoA16 ARG 48 H 0.00 0.18 -0.71 -0.55 8.46 7.38 2daoA16 ARG 48 HA -0.01 0.08 0.32 -0.75 4.34 3.97 2daoA16 ARG 48 HB2 -0.08 0.26 0.05 -0.04 1.90 2.09 2daoA16 ARG 48 HB3 -0.04 -0.05 -0.02 -0.04 1.80 1.66 2daoA16 ARG 48 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.67 2daoA16 ARG 48 HG3 0.01 0.08 0.08 -0.04 1.67 1.80 2daoA16 ARG 48 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 2daoA16 ARG 48 HD3 -0.02 0.03 0.12 -0.04 3.22 3.32 2daoA16 LEU 49 H -0.03 0.56 -0.23 -0.55 8.37 8.13 2daoA16 LEU 49 HA 0.01 0.02 0.48 -0.75 4.35 4.11 2daoA16 LEU 49 HB2 0.26 0.01 0.10 -0.04 1.64 1.97 2daoA16 LEU 49 HB3 0.25 -0.04 0.05 -0.04 1.64 1.86 2daoA16 LEU 49 HG -0.18 0.09 0.17 -0.04 1.64 1.68 2daoA16 LEU 49 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.80 2daoA16 LEU 49 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 2daoA16 TRP 50 H 0.14 0.32 -0.09 -0.55 7.97 7.79 2daoA16 TRP 50 HA -0.82 0.02 0.35 -0.75 4.62 3.42 2daoA16 TRP 50 HB2 -0.43 -0.05 0.01 -0.04 3.23 2.71 2daoA16 TRP 50 HB3 -0.16 0.08 0.08 -0.04 3.23 3.19 2daoA16 TRP 50 HD1 -0.10 0.04 -0.19 -0.04 7.22 6.92 2daoA16 TRP 50 HE1 -0.06 0.03 -0.09 -0.04 10.20 10.04 2daoA16 TRP 50 HE3 -0.98 0.01 0.02 -0.04 7.59 6.59 2daoA16 TRP 50 HZ2 0.02 0.05 -0.05 -0.04 7.44 7.42 2daoA16 TRP 50 HZ3 0.05 0.15 0.06 -0.04 7.13 7.36 2daoA16 TRP 50 HH2 0.08 -0.05 -0.49 -0.04 7.19 6.70 2daoA16 GLY 51 H -0.10 0.61 -0.34 -0.55 8.43 8.05 2daoA16 GLY 51 HA2 -0.53 0.06 0.51 -0.51 4.01 3.54 2daoA16 GLY 51 HA3 -0.17 0.13 0.21 -0.51 4.01 3.67 2daoA16 ASN 52 H -0.23 0.47 -0.19 -0.55 8.53 8.04 2daoA16 ASN 52 HA -0.12 -0.02 0.32 -0.75 4.76 4.19 2daoA16 ASN 52 HB2 -0.06 0.10 0.17 -0.04 2.88 3.05 2daoA16 ASN 52 HB3 -0.09 0.10 0.28 -0.04 2.79 3.04 2daoA16 ASN 52 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.01 2daoA16 ASN 52 HD22 0.03 -0.03 -0.07 -0.04 7.74 7.62 2daoA16 HIS 53 H -0.32 0.34 -0.05 -0.55 8.41 7.83 2daoA16 HIS 53 HA -0.10 0.06 0.42 -0.75 4.63 4.26 2daoA16 HIS 53 HB2 -0.11 -0.01 0.04 -0.04 3.26 3.15 2daoA16 HIS 53 HB3 -0.08 -0.02 0.10 -0.04 3.20 3.16 2daoA16 HIS 53 HD2 -0.05 -0.02 0.00 -0.04 6.97 6.86 2daoA16 HIS 53 HE1 -1.27 -0.05 0.01 -0.04 7.75 6.40 2daoA16 LYS 54 H -0.93 0.16 -0.50 -0.55 8.42 6.60 2daoA16 LYS 54 HA -0.15 0.04 0.36 -0.75 4.32 3.82 2daoA16 LYS 54 HB2 -1.11 0.28 0.20 -0.04 1.87 1.19 2daoA16 LYS 54 HB3 -0.51 -0.06 0.02 -0.04 1.79 1.21 2daoA16 LYS 54 HG2 -0.50 -0.07 0.01 -0.04 1.46 0.86 2daoA16 LYS 54 HG3 -0.25 0.03 0.10 -0.04 1.46 1.30 2daoA16 LYS 54 HD2 -0.21 0.01 0.01 -0.04 1.69 1.46 2daoA16 LYS 54 HD3 -0.26 -0.01 -0.02 -0.04 1.68 1.35 2daoA16 LYS 54 HE2 -1.99 0.09 0.00 -0.04 2.99 1.05 2daoA16 LYS 54 HE3 -0.64 -0.05 -0.03 -0.04 2.99 2.23 2daoA16 ASN 55 H -0.18 0.28 -1.01 -0.55 8.53 7.08 2daoA16 ASN 55 HA -0.09 0.03 0.30 -0.75 4.76 4.24 2daoA16 ASN 55 HB2 -0.08 0.20 -0.17 -0.04 2.88 2.79 2daoA16 ASN 55 HB3 -0.06 -0.12 0.24 -0.04 2.79 2.81 2daoA16 ASN 55 HD21 -0.05 0.02 -0.10 -0.04 7.03 6.85 2daoA16 ASN 55 HD22 -0.04 -0.08 0.01 -0.04 7.74 7.60 2daoA16 ARG 56 H -0.17 0.74 -0.23 -0.55 8.46 8.25 2daoA16 ARG 56 HA -0.06 0.18 0.86 -0.75 4.34 4.56 2daoA16 ARG 56 HB2 -0.11 0.20 -0.18 -0.04 1.90 1.78 2daoA16 ARG 56 HB3 -0.14 -0.07 0.07 -0.04 1.80 1.61 2daoA16 ARG 56 HG2 -0.01 -0.04 -0.11 -0.04 1.67 1.47 2daoA16 ARG 56 HG3 -0.03 -0.20 -0.43 -0.04 1.67 0.96 2daoA16 ARG 56 HD2 -0.01 -0.04 -0.14 -0.04 3.22 2.98 2daoA16 ARG 56 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.18 2daoA16 THR 57 H -0.05 0.28 -0.15 -0.55 8.28 7.81 2daoA16 THR 57 HA -0.04 0.08 0.29 -0.75 4.39 3.96 2daoA16 THR 57 HB -0.03 0.04 0.06 -0.04 4.32 4.35 2daoA16 THR 57 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.13 2daoA16 ASN 58 H -0.02 0.07 -0.54 -0.55 8.53 7.50 2daoA16 ASN 58 HA 0.00 0.17 0.60 -0.75 4.76 4.78 2daoA16 ASN 58 HB2 -0.00 0.02 0.02 -0.04 2.88 2.88 2daoA16 ASN 58 HB3 0.01 -0.03 0.14 -0.04 2.79 2.86 2daoA16 ASN 58 HD21 -0.00 0.00 -0.01 -0.04 7.03 6.98 2daoA16 ASN 58 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.67 2daoA16 MET 59 H -0.01 0.43 -0.67 -0.55 8.47 7.68 2daoA16 MET 59 HA 0.05 -0.01 0.53 -0.75 4.52 4.34 2daoA16 MET 59 HB2 -0.03 0.07 0.09 -0.04 2.15 2.24 2daoA16 MET 59 HB3 0.01 -0.00 0.06 -0.04 2.03 2.05 2daoA16 MET 59 HG2 0.19 -0.03 -0.14 -0.04 2.63 2.61 2daoA16 MET 59 HG3 0.20 -0.07 -0.38 -0.04 2.56 2.27 2daoA16 MET 59 HE3 -0.04 0.02 -0.12 -0.04 2.10 1.91 2daoA16 THR 60 H 0.06 0.16 0.18 -0.55 8.28 8.13 2daoA16 THR 60 HA 0.09 0.26 0.77 -0.75 4.39 4.76 2daoA16 THR 60 HB 0.05 0.16 -0.00 -0.04 4.32 4.49 2daoA16 THR 60 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 2daoA16 TYR 61 H 0.19 0.19 0.14 -0.55 8.29 8.26 2daoA16 TYR 61 HA 0.03 0.16 0.57 -0.75 4.56 4.57 2daoA16 TYR 61 HB2 0.04 0.06 0.02 -0.04 3.06 3.14 2daoA16 TYR 61 HB3 0.04 0.02 0.11 -0.04 2.98 3.10 2daoA16 TYR 61 HD2 0.05 0.03 -0.01 -0.04 7.15 7.18 2daoA16 TYR 61 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 2daoA16 GLU 62 H 0.10 0.11 0.03 -0.55 8.60 8.29 2daoA16 GLU 62 HA -0.10 0.11 0.35 -0.75 4.29 3.89 2daoA16 GLU 62 HB2 0.04 -0.01 0.13 -0.04 2.09 2.21 2daoA16 GLU 62 HB3 0.00 0.04 0.00 -0.04 1.99 2.00 2daoA16 GLU 62 HG2 0.00 0.05 -0.02 -0.04 2.34 2.34 2daoA16 GLU 62 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2daoA16 LYS 63 H -0.01 0.04 -0.41 -0.55 8.42 7.49 2daoA16 LYS 63 HA -0.04 0.16 0.49 -0.75 4.32 4.17 2daoA16 LYS 63 HB2 0.01 0.07 0.11 -0.04 1.87 2.02 2daoA16 LYS 63 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 2daoA16 LYS 63 HG2 0.06 0.15 -0.11 -0.04 1.46 1.52 2daoA16 LYS 63 HG3 0.10 0.03 -0.25 -0.04 1.46 1.29 2daoA16 LYS 63 HD2 0.04 -0.02 0.08 -0.04 1.69 1.75 2daoA16 LYS 63 HD3 0.07 -0.03 0.07 -0.04 1.68 1.76 2daoA16 LYS 63 HE2 0.03 -0.04 0.07 -0.04 2.99 3.00 2daoA16 LYS 63 HE3 0.02 0.08 0.01 -0.04 2.99 3.06 2daoA16 MET 64 H -0.11 0.11 -0.65 -0.55 8.47 7.27 2daoA16 MET 64 HA -0.14 0.12 0.58 -0.75 4.52 4.32 2daoA16 MET 64 HB2 -0.00 0.27 0.23 -0.04 2.15 2.61 2daoA16 MET 64 HB3 -0.19 -0.08 0.21 -0.04 2.03 1.92 2daoA16 MET 64 HG2 -0.45 -0.08 -0.11 -0.04 2.63 1.94 2daoA16 MET 64 HG3 -0.54 0.05 -0.02 -0.04 2.56 2.01 2daoA16 MET 64 HE3 0.08 -0.01 -0.11 -0.04 2.10 2.02 2daoA16 SER 65 H -0.59 0.64 0.14 -0.55 8.46 8.10 2daoA16 SER 65 HA -0.30 -0.05 0.28 -0.75 4.49 3.67 2daoA16 SER 65 HB2 -0.19 0.00 0.01 -0.04 3.95 3.73 2daoA16 SER 65 HB3 -0.86 -0.03 0.07 -0.04 3.93 3.07 2daoA16 ARG 66 H -0.21 0.13 -1.13 -0.55 8.46 6.70 2daoA16 ARG 66 HA -0.16 0.01 0.27 -0.75 4.34 3.72 2daoA16 ARG 66 HB2 -0.11 0.29 -0.06 -0.04 1.90 1.98 2daoA16 ARG 66 HB3 -0.11 -0.01 -0.05 -0.04 1.80 1.59 2daoA16 ARG 66 HG2 -0.10 0.07 0.06 -0.04 1.67 1.67 2daoA16 ARG 66 HG3 -0.06 0.02 0.07 -0.04 1.67 1.65 2daoA16 ARG 66 HD2 -0.07 0.04 0.00 -0.04 3.22 3.15 2daoA16 ARG 66 HD3 -0.08 -0.07 0.02 -0.04 3.22 3.05 2daoA16 ALA 67 H -0.17 0.42 -0.11 -0.55 8.40 7.99 2daoA16 ALA 67 HA -0.29 0.05 0.38 -0.75 4.34 3.73 2daoA16 ALA 67 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.45 2daoA16 LEU 68 H -0.18 0.16 -0.11 -0.55 8.37 7.69 2daoA16 LEU 68 HA 0.09 -0.08 0.31 -0.75 4.35 3.92 2daoA16 LEU 68 HB2 -0.34 0.22 0.10 -0.04 1.64 1.58 2daoA16 LEU 68 HB3 -0.30 0.01 -0.05 -0.04 1.64 1.26 2daoA16 LEU 68 HG -0.78 0.03 -0.05 -0.04 1.64 0.80 2daoA16 LEU 68 HD13 0.15 -0.03 -0.00 -0.04 0.93 1.01 2daoA16 LEU 68 HD23 -0.23 0.00 -0.08 -0.04 0.89 0.55 2daoA16 ARG 69 H -0.50 0.54 -0.44 -0.55 8.46 7.51 2daoA16 ARG 69 HA -1.33 -0.02 0.45 -0.75 4.34 2.69 2daoA16 ARG 69 HB2 -0.28 0.06 0.12 -0.04 1.90 1.75 2daoA16 ARG 69 HB3 -0.22 0.04 0.19 -0.04 1.80 1.77 2daoA16 ARG 69 HG2 -0.04 -0.04 0.06 -0.04 1.67 1.61 2daoA16 ARG 69 HG3 -0.06 -0.01 0.01 -0.04 1.67 1.57 2daoA16 ARG 69 HD2 -0.06 0.02 -0.08 -0.04 3.22 3.05 2daoA16 ARG 69 HD3 -0.07 -0.06 -0.23 -0.04 3.22 2.83 2daoA16 HIS 70 H -0.25 0.53 0.18 -0.55 8.41 8.33 2daoA16 HIS 70 HA -0.18 -0.01 0.38 -0.75 4.63 4.07 2daoA16 HIS 70 HB2 -0.23 -0.01 0.13 -0.04 3.26 3.11 2daoA16 HIS 70 HB3 -0.49 0.11 0.22 -0.04 3.20 2.99 2daoA16 HIS 70 HD2 -0.92 -0.05 -0.05 -0.04 6.97 5.90 2daoA16 HIS 70 HE1 -0.03 0.00 -0.05 -0.04 7.75 7.63 2daoA16 TYR 71 H -0.51 0.48 -0.56 -0.55 8.29 7.15 2daoA16 TYR 71 HA -0.55 0.03 0.51 -0.75 4.56 3.80 2daoA16 TYR 71 HB2 -0.22 0.24 0.10 -0.04 3.06 3.14 2daoA16 TYR 71 HB3 -0.38 -0.11 -0.01 -0.04 2.98 2.45 2daoA16 TYR 71 HD2 -0.31 0.01 -0.13 -0.04 7.15 6.67 2daoA16 TYR 71 HE2 0.14 -0.16 -0.07 -0.04 6.85 6.72 2daoA16 TYR 72 H -0.13 0.59 0.15 -0.55 8.29 8.35 2daoA16 TYR 72 HA -0.01 0.16 0.57 -0.75 4.56 4.52 2daoA16 TYR 72 HB2 -0.03 0.15 0.28 -0.04 3.06 3.42 2daoA16 TYR 72 HB3 -0.01 -0.09 0.16 -0.04 2.98 3.01 2daoA16 TYR 72 HD2 0.01 -0.10 0.12 -0.04 7.15 7.14 2daoA16 TYR 72 HE2 0.01 -0.07 -0.10 -0.04 6.85 6.66 2daoA16 LYS 73 H 0.01 0.35 -0.37 -0.55 8.42 7.85 2daoA16 LYS 73 HA 0.02 0.05 0.48 -0.75 4.32 4.13 2daoA16 LYS 73 HB2 -0.05 0.16 0.09 -0.04 1.87 2.04 2daoA16 LYS 73 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.77 2daoA16 LYS 73 HG2 0.03 -0.03 0.02 -0.04 1.46 1.44 2daoA16 LYS 73 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 2daoA16 LYS 73 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2daoA16 LYS 73 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2daoA16 LYS 73 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2daoA16 LYS 73 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.94 2daoA16 LEU 74 H -0.09 0.35 -0.18 -0.55 8.37 7.90 2daoA16 LEU 74 HA -0.05 0.04 0.48 -0.75 4.35 4.06 2daoA16 LEU 74 HB2 -0.14 0.09 0.21 -0.04 1.64 1.76 2daoA16 LEU 74 HB3 -0.12 -0.06 0.13 -0.04 1.64 1.55 2daoA16 LEU 74 HG -0.16 0.03 0.05 -0.04 1.64 1.53 2daoA16 LEU 74 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.60 2daoA16 LEU 74 HD23 -0.04 0.01 0.06 -0.04 0.89 0.89 2daoA16 ASN 75 H -0.00 0.31 -0.88 -0.55 8.53 7.41 2daoA16 ASN 75 HA 0.01 0.08 0.26 -0.75 4.76 4.35 2daoA16 ASN 75 HB2 -0.02 0.16 -0.31 -0.04 2.88 2.67 2daoA16 ASN 75 HB3 -0.00 -0.08 0.26 -0.04 2.79 2.92 2daoA16 ASN 75 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 2daoA16 ASN 75 HD22 0.00 -0.04 0.02 -0.04 7.74 7.68 2daoA16 ILE 76 H 0.01 0.19 -0.16 -0.55 8.25 7.74 2daoA16 ILE 76 HA -0.01 0.18 0.83 -0.75 4.18 4.43 2daoA16 ILE 76 HB -0.20 -0.07 -0.07 -0.04 1.89 1.51 2daoA16 ILE 76 HG12 -0.22 0.07 -0.21 -0.04 1.49 1.09 2daoA16 ILE 76 HG13 -0.17 0.05 -0.41 -0.04 1.21 0.64 2daoA16 ILE 76 HG23 -0.45 -0.02 -0.16 -0.04 0.93 0.26 2daoA16 ILE 76 HD13 -0.62 -0.03 -0.06 -0.04 0.88 0.12 2daoA16 ILE 77 H 0.14 0.14 -0.00 -0.55 8.25 7.98 2daoA16 ILE 77 HA 0.16 0.27 0.92 -0.75 4.18 4.77 2daoA16 ILE 77 HB 0.46 0.01 -0.02 -0.04 1.89 2.30 2daoA16 ILE 77 HG12 0.58 0.08 -0.19 -0.04 1.49 1.92 2daoA16 ILE 77 HG13 0.30 -0.15 -0.76 -0.04 1.21 0.56 2daoA16 ILE 77 HG23 0.06 0.02 -0.17 -0.04 0.93 0.79 2daoA16 ILE 77 HD13 0.49 -0.01 -0.10 -0.04 0.88 1.22 2daoA16 ARG 78 H -0.05 0.37 0.25 -0.55 8.46 8.48 2daoA16 ARG 78 HA -0.45 0.19 1.02 -0.75 4.34 4.34 2daoA16 ARG 78 HB2 -0.12 0.05 0.02 -0.04 1.90 1.81 2daoA16 ARG 78 HB3 -0.07 0.01 -0.04 -0.04 1.80 1.66 2daoA16 ARG 78 HG2 -0.04 0.03 0.18 -0.04 1.67 1.79 2daoA16 ARG 78 HG3 -0.09 -0.04 -0.25 -0.04 1.67 1.25 2daoA16 ARG 78 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.15 2daoA16 ARG 78 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.13 2daoA16 LYS 79 H -0.58 0.18 0.13 -0.55 8.42 7.60 2daoA16 LYS 79 HA -0.08 0.25 0.85 -0.75 4.32 4.59 2daoA16 LYS 79 HB2 -0.20 -0.08 0.09 -0.04 1.87 1.64 2daoA16 LYS 79 HB3 -0.04 -0.00 0.14 -0.04 1.79 1.85 2daoA16 LYS 79 HG2 0.02 0.21 -0.01 -0.04 1.46 1.63 2daoA16 LYS 79 HG3 0.28 -0.01 0.09 -0.04 1.46 1.78 2daoA16 LYS 79 HD2 0.41 -0.10 0.01 -0.04 1.69 1.96 2daoA16 LYS 79 HD3 0.15 -0.00 0.01 -0.04 1.68 1.80 2daoA16 LYS 79 HE2 0.10 0.31 0.13 -0.04 2.99 3.49 2daoA16 LYS 79 HE3 0.29 -0.13 0.08 -0.04 2.99 3.19 2daoA16 GLU 80 H -0.12 0.20 0.11 -0.55 8.60 8.25 2daoA16 GLU 80 HA -0.06 0.06 0.37 -0.75 4.29 3.90 2daoA16 GLU 80 HB2 -0.10 -0.05 0.01 -0.04 2.09 1.91 2daoA16 GLU 80 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.79 2daoA16 GLU 80 HG2 -0.09 0.05 -0.03 -0.04 2.34 2.23 2daoA16 GLU 80 HG3 -0.08 -0.04 -0.06 -0.04 2.34 2.12 2daoA16 PRO 81 HA -0.02 0.15 0.45 -0.51 4.44 4.51 2daoA16 PRO 81 HB2 -0.02 0.03 0.00 -0.04 2.28 2.26 2daoA16 PRO 81 HB3 -0.02 0.05 0.12 -0.04 2.02 2.13 2daoA16 PRO 81 HG2 -0.02 -0.11 0.16 -0.04 2.03 2.01 2daoA16 PRO 81 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 2daoA16 PRO 81 HD2 -0.04 0.01 0.22 -0.04 3.68 3.83 2daoA16 PRO 81 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 2daoA16 GLY 82 H -0.03 0.05 0.01 -0.55 8.43 7.91 2daoA16 GLY 82 HA2 -0.02 0.03 0.34 -0.51 4.01 3.85 2daoA16 GLY 82 HA3 -0.03 -0.05 0.28 -0.51 4.01 3.70 2daoA16 GLN 83 H -0.05 -0.06 -0.32 -0.55 8.47 7.49 2daoA16 GLN 83 HA -0.05 0.10 0.52 -0.75 4.36 4.17 2daoA16 GLN 83 HB2 -0.10 -0.00 -0.11 -0.04 2.15 1.89 2daoA16 GLN 83 HB3 -0.11 -0.11 -0.08 -0.04 2.02 1.68 2daoA16 GLN 83 HG2 -0.05 -0.04 -0.12 -0.04 2.40 2.15 2daoA16 GLN 83 HG3 -0.07 0.00 -0.08 -0.04 2.39 2.20 2daoA16 GLN 83 HE21 -0.03 -0.00 -0.13 -0.04 6.97 6.76 2daoA16 GLN 83 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 2daoA16 ARG 84 H -0.08 0.01 0.06 -0.55 8.46 7.90 2daoA16 ARG 84 HA -0.03 0.31 0.77 -0.75 4.34 4.64 2daoA16 ARG 84 HB2 -0.06 -0.12 0.20 -0.04 1.90 1.89 2daoA16 ARG 84 HB3 -0.02 0.00 0.04 -0.04 1.80 1.79 2daoA16 ARG 84 HG2 -0.01 0.08 -0.01 -0.04 1.67 1.70 2daoA16 ARG 84 HG3 -0.03 0.02 -0.02 -0.04 1.67 1.60 2daoA16 ARG 84 HD2 -0.01 0.03 0.02 -0.04 3.22 3.21 2daoA16 ARG 84 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.16 2daoA16 LEU 85 H -0.13 0.10 0.07 -0.55 8.37 7.86 2daoA16 LEU 85 HA -0.22 0.21 0.71 -0.75 4.35 4.29 2daoA16 LEU 85 HB2 -0.18 0.05 0.22 -0.04 1.64 1.70 2daoA16 LEU 85 HB3 -0.22 -0.07 0.21 -0.04 1.64 1.51 2daoA16 LEU 85 HG -0.02 0.05 -0.04 -0.04 1.64 1.59 2daoA16 LEU 85 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 2daoA16 LEU 85 HD23 -0.51 0.01 0.06 -0.04 0.89 0.41 2daoA16 LEU 86 H -0.42 0.53 -0.30 -0.55 8.37 7.64 2daoA16 LEU 86 HA -0.58 0.20 1.02 -0.75 4.35 4.23 2daoA16 LEU 86 HB2 -0.22 -0.10 -0.24 -0.04 1.64 1.03 2daoA16 LEU 86 HB3 -0.22 -0.02 -0.03 -0.04 1.64 1.32 2daoA16 LEU 86 HG -0.13 -0.04 -0.09 -0.04 1.64 1.33 2daoA16 LEU 86 HD13 -0.21 0.03 -0.14 -0.04 0.93 0.57 2daoA16 LEU 86 HD23 -0.15 0.01 -0.09 -0.04 0.89 0.61 2daoA16 PHE 87 H -0.69 0.58 0.30 -0.55 8.34 7.97 2daoA16 PHE 87 HA -0.34 0.24 0.95 -0.75 4.62 4.72 2daoA16 PHE 87 HB2 -2.31 -0.02 0.04 -0.04 3.15 0.82 2daoA16 PHE 87 HB3 -0.51 -0.00 -0.05 -0.04 3.06 2.46 2daoA16 PHE 87 HD2 -0.19 0.06 -0.15 -0.04 7.28 6.96 2daoA16 PHE 87 HE2 0.14 0.02 -0.10 -0.04 7.38 7.39 2daoA16 PHE 87 HZ 0.25 -0.03 -0.08 -0.04 7.32 7.43 2daoA16 ARG 88 H -0.10 0.43 0.25 -0.55 8.46 8.50 2daoA16 ARG 88 HA 0.06 0.16 1.10 -0.75 4.34 4.90 2daoA16 ARG 88 HB2 -0.01 -0.05 0.00 -0.04 1.90 1.80 2daoA16 ARG 88 HB3 -0.01 0.00 0.22 -0.04 1.80 1.97 2daoA16 ARG 88 HG2 0.12 0.07 -0.45 -0.04 1.67 1.38 2daoA16 ARG 88 HG3 0.09 0.07 -0.06 -0.04 1.67 1.72 2daoA16 ARG 88 HD2 0.02 -0.05 -0.03 -0.04 3.22 3.12 2daoA16 ARG 88 HD3 0.03 -0.07 -0.02 -0.04 3.22 3.12 2daoA16 PHE 89 H 0.45 0.57 0.28 -0.55 8.34 9.09 2daoA16 PHE 89 HA 0.30 0.02 0.62 -0.75 4.62 4.81 2daoA16 PHE 89 HB2 0.42 0.26 0.34 -0.04 3.15 4.12 2daoA16 PHE 89 HB3 0.22 0.08 0.15 -0.04 3.06 3.48 2daoA16 PHE 89 HD2 0.34 0.10 -0.01 -0.04 7.28 7.67 2daoA16 PHE 89 HE2 -0.26 -0.07 -0.09 -0.04 7.38 6.91 2daoA16 PHE 89 HZ -0.16 0.09 -0.01 -0.04 7.32 7.19 2daoA16 MET 90 H 0.22 0.31 0.29 -0.55 8.47 8.74 2daoA16 MET 90 HA 0.12 0.02 0.34 -0.75 4.52 4.24 2daoA16 MET 90 HB2 0.08 -0.03 0.09 -0.04 2.15 2.26 2daoA16 MET 90 HB3 0.06 -0.03 0.02 -0.04 2.03 2.04 2daoA16 MET 90 HG2 0.04 -0.04 -0.02 -0.04 2.63 2.56 2daoA16 MET 90 HG3 0.08 0.01 0.02 -0.04 2.56 2.63 2daoA16 MET 90 HE3 0.01 0.03 -0.34 -0.04 2.10 1.77 2daoA16 LYS 91 H 0.13 0.16 0.05 -0.55 8.42 8.21 2daoA16 LYS 91 HA 0.05 0.11 0.62 -0.75 4.32 4.34 2daoA16 LYS 91 HB2 0.04 0.09 0.15 -0.04 1.87 2.10 2daoA16 LYS 91 HB3 0.04 -0.00 0.03 -0.04 1.79 1.81 2daoA16 LYS 91 HG2 0.01 0.01 0.12 -0.04 1.46 1.56 2daoA16 LYS 91 HG3 0.02 -0.02 0.15 -0.04 1.46 1.57 2daoA16 LYS 91 HD2 -0.00 0.11 0.06 -0.04 1.69 1.81 2daoA16 LYS 91 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2daoA16 LYS 91 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 2daoA16 LYS 91 HE3 0.00 0.02 0.04 -0.04 2.99 3.01 2daoA16 THR 92 H 0.02 0.10 0.16 -0.55 8.28 8.01 2daoA16 THR 92 HA -0.04 0.28 0.72 -0.75 4.39 4.59 2daoA16 THR 92 HB -0.02 0.12 0.08 -0.04 4.32 4.46 2daoA16 THR 92 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.14 2daoA16 PRO 93 HA 0.30 0.10 0.40 -0.51 4.44 4.73 2daoA16 PRO 93 HB2 -0.29 0.03 -0.05 -0.04 2.28 1.92 2daoA16 PRO 93 HB3 -0.31 0.05 0.06 -0.04 2.02 1.77 2daoA16 PRO 93 HG2 -0.37 0.01 0.08 -0.04 2.03 1.70 2daoA16 PRO 93 HG3 -0.69 0.08 0.07 -0.04 2.03 1.45 2daoA16 PRO 93 HD2 -0.21 0.10 0.25 -0.04 3.68 3.78 2daoA16 PRO 93 HD3 -0.29 0.32 0.22 -0.04 3.65 3.86 2daoA16 ASP 94 H -0.10 0.18 -0.13 -0.55 8.40 7.81 2daoA16 ASP 94 HA -0.03 0.09 0.36 -0.75 4.63 4.30 2daoA16 ASP 94 HB2 -0.08 -0.02 0.07 -0.04 2.71 2.64 2daoA16 ASP 94 HB3 -0.04 0.06 -0.08 -0.04 2.70 2.60 2daoA16 GLU 95 H 0.00 0.08 -0.78 -0.55 8.60 7.36 2daoA16 GLU 95 HA 0.00 0.17 0.55 -0.75 4.29 4.26 2daoA16 GLU 95 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 2daoA16 GLU 95 HB3 0.01 0.19 0.15 -0.04 1.99 2.29 2daoA16 GLU 95 HG2 0.00 -0.05 -0.00 -0.04 2.34 2.25 2daoA16 GLU 95 HG3 0.00 0.00 -0.17 -0.04 2.34 2.13 2daoA16 ILE 96 H 0.03 0.20 -0.02 -0.55 8.25 7.91 2daoA16 ILE 96 HA 0.00 0.19 0.22 -0.75 4.18 3.84 2daoA16 ILE 96 HB 0.05 -0.03 0.03 -0.04 1.89 1.90 2daoA16 ILE 96 HG12 -0.14 0.00 -0.04 -0.04 1.49 1.27 2daoA16 ILE 96 HG13 -0.04 0.05 -0.02 -0.04 1.21 1.16 2daoA16 ILE 96 HG23 -0.07 -0.02 -0.18 -0.04 0.93 0.61 2daoA16 ILE 96 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82 2daoA16 MET 97 H 0.09 0.42 -0.24 -0.55 8.47 8.20 2daoA16 MET 97 HA 0.11 -0.10 0.22 -0.75 4.52 4.00 2daoA16 MET 97 HB2 0.03 0.07 -0.05 -0.04 2.15 2.16 2daoA16 MET 97 HB3 0.03 -0.01 -0.11 -0.04 2.03 1.90 2daoA16 MET 97 HG2 0.05 -0.10 -0.02 -0.04 2.63 2.53 2daoA16 MET 97 HG3 0.05 0.18 -0.02 -0.04 2.56 2.73 2daoA16 MET 97 HE3 -0.12 -0.01 -0.31 -0.04 2.10 1.61 2daoA16 SER 98 H 0.03 0.31 -0.87 -0.55 8.46 7.37 2daoA16 SER 98 HA 0.03 0.04 0.85 -0.75 4.49 4.65 2daoA16 SER 98 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 2daoA16 SER 98 HB3 0.02 -0.01 -0.13 -0.04 3.93 3.76 2daoA16 GLY 99 H 0.02 0.07 0.02 -0.55 8.43 8.00 2daoA16 GLY 99 HA2 0.01 -0.08 0.33 -0.51 4.01 3.77 2daoA16 GLY 99 HA3 0.01 0.22 0.89 -0.51 4.01 4.61 2daoA16 ARG 100 H 0.01 0.14 0.01 -0.55 8.46 8.07 2daoA16 ARG 100 HA -0.00 0.11 0.62 -0.75 4.34 4.31 2daoA16 ARG 100 HB2 -0.00 0.20 -0.27 -0.04 1.90 1.79 2daoA16 ARG 100 HB3 0.01 -0.10 -0.09 -0.04 1.80 1.58 2daoA16 ARG 100 HG2 -0.03 -0.05 -0.08 -0.04 1.67 1.47 2daoA16 ARG 100 HG3 -0.01 -0.12 -0.26 -0.04 1.67 1.23 2daoA16 ARG 100 HD2 -0.03 0.07 0.02 -0.04 3.22 3.23 2daoA16 ARG 100 HD3 -0.06 0.05 0.00 -0.04 3.22 3.18 2daoA16 THR 101 H -0.00 0.20 0.04 -0.55 8.28 7.96 2daoA16 THR 101 HA 0.00 0.04 0.34 -0.75 4.39 4.03 2daoA16 THR 101 HB -0.00 -0.07 0.14 -0.04 4.32 4.35 2daoA16 THR 101 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 2daoA16 ASP 102 H -0.00 0.09 -0.17 -0.55 8.40 7.78 2daoA16 ASP 102 HA 0.01 0.13 0.71 -0.75 4.63 4.73 2daoA16 ASP 102 HB2 0.00 -0.00 0.05 -0.04 2.71 2.72 2daoA16 ASP 102 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 2daoA16 ARG 103 H 0.03 0.30 0.13 -0.55 8.46 8.37 2daoA16 ARG 103 HA 0.06 0.07 0.36 -0.75 4.34 4.07 2daoA16 ARG 103 HB2 0.05 0.04 0.22 -0.04 1.90 2.18 2daoA16 ARG 103 HB3 0.09 -0.14 0.11 -0.04 1.80 1.82 2daoA16 ARG 103 HG2 0.05 -0.01 0.06 -0.04 1.67 1.73 2daoA16 ARG 103 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 2daoA16 ARG 103 HD2 0.03 0.25 0.11 -0.04 3.22 3.57 2daoA16 ARG 103 HD3 0.03 -0.04 0.10 -0.04 3.22 3.27 2daoA16 LEU 104 H 0.07 0.30 0.31 -0.55 8.37 8.51 2daoA16 LEU 104 HA 0.28 0.10 0.31 -0.75 4.35 4.29 2daoA16 LEU 104 HB2 0.37 -0.01 0.05 -0.04 1.64 2.01 2daoA16 LEU 104 HB3 0.03 0.14 0.14 -0.04 1.64 1.90 2daoA16 LEU 104 HG 0.26 -0.04 -0.44 -0.04 1.64 1.38 2daoA16 LEU 104 HD13 -0.90 -0.01 -0.10 -0.04 0.93 -0.12 2daoA16 LEU 104 HD23 0.07 -0.00 -0.08 -0.04 0.89 0.84 2daoA16 GLU 105 H 0.15 0.08 -0.54 -0.55 8.60 7.75 2daoA16 GLU 105 HA 0.22 0.03 0.21 -0.75 4.29 4.00 2daoA16 GLU 105 HB2 0.12 0.01 -0.02 -0.04 2.09 2.16 2daoA16 GLU 105 HB3 0.11 0.05 -0.06 -0.04 1.99 2.05 2daoA16 GLU 105 HG2 0.10 0.07 -0.00 -0.04 2.34 2.47 2daoA16 GLU 105 HG3 0.17 -0.06 -0.04 -0.04 2.34 2.36 2daoA16 HIS 106 H 0.21 0.47 -0.45 -0.55 8.41 8.10 2daoA16 HIS 106 HA 0.04 0.02 0.34 -0.75 4.63 4.28 2daoA16 HIS 106 HB2 0.04 0.10 0.12 -0.04 3.26 3.47 2daoA16 HIS 106 HB3 0.01 0.02 -0.02 -0.04 3.20 3.16 2daoA16 HIS 106 HD2 0.01 0.01 0.05 -0.04 6.97 6.99 2daoA16 HIS 106 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2daoA16 LEU 107 H 0.15 0.61 -0.57 -0.55 8.37 8.02 2daoA16 LEU 107 HA -0.06 -0.02 0.59 -0.75 4.35 4.11 2daoA16 LEU 107 HB2 0.08 0.22 0.12 -0.04 1.64 2.02 2daoA16 LEU 107 HB3 -0.05 -0.10 0.23 -0.04 1.64 1.67 2daoA16 LEU 107 HG -1.02 -0.02 0.02 -0.04 1.64 0.59 2daoA16 LEU 107 HD13 -0.22 -0.03 -0.02 -0.04 0.93 0.62 2daoA16 LEU 107 HD23 -0.34 0.04 -0.07 -0.04 0.89 0.47 2daoA16 GLU 108 H 0.01 0.34 -0.71 -0.55 8.60 7.69 2daoA16 GLU 108 HA 0.15 0.17 0.57 -0.75 4.29 4.43 2daoA16 GLU 108 HB2 0.07 0.05 0.18 -0.04 2.09 2.35 2daoA16 GLU 108 HB3 0.00 -0.10 0.18 -0.04 1.99 2.03 2daoA16 GLU 108 HG2 0.04 0.02 -0.26 -0.04 2.34 2.09 2daoA16 GLU 108 HG3 0.07 0.06 0.14 -0.04 2.34 2.57 2daoA16 SER 109 H -0.03 0.07 0.08 -0.55 8.46 8.03 2daoA16 SER 109 HA 0.03 0.24 0.86 -0.75 4.49 4.87 2daoA16 SER 109 HB2 -0.01 0.05 0.05 -0.04 3.95 4.00 2daoA16 SER 109 HB3 -0.01 0.02 -0.06 -0.04 3.93 3.85 2daoA16 GLN 110 H -0.06 -0.04 0.01 -0.55 8.47 7.84 2daoA16 GLN 110 HA -0.05 0.11 0.38 -0.75 4.36 4.05 2daoA16 GLN 110 HB2 -0.16 0.05 0.16 -0.04 2.15 2.16 2daoA16 GLN 110 HB3 -0.09 -0.10 0.11 -0.04 2.02 1.90 2daoA16 GLN 110 HG2 -0.04 0.02 0.02 -0.04 2.40 2.35 2daoA16 GLN 110 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 2daoA16 GLN 110 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2daoA16 GLN 110 HE22 -0.04 -0.01 -0.10 -0.04 7.69 7.50 2daoA16 GLU 111 H -0.04 0.01 -0.16 -0.55 8.60 7.86 2daoA16 GLU 111 HA -0.07 -0.00 0.29 -0.75 4.29 3.74 2daoA16 GLU 111 HB2 -0.07 -0.01 0.14 -0.04 2.09 2.11 2daoA16 GLU 111 HB3 0.04 0.04 0.00 -0.04 1.99 2.03 2daoA16 GLU 111 HG2 -0.13 -0.14 0.02 -0.04 2.34 2.05 2daoA16 GLU 111 HG3 -0.06 0.03 -0.11 -0.04 2.34 2.16 2daoA16 LEU 112 H 0.06 -0.01 -0.51 -0.55 8.37 7.36 2daoA16 LEU 112 HA 0.08 -0.07 0.34 -0.75 4.35 3.95 2daoA16 LEU 112 HB2 0.04 0.17 -0.04 -0.04 1.64 1.77 2daoA16 LEU 112 HB3 0.05 0.06 -0.01 -0.04 1.64 1.70 2daoA16 LEU 112 HG 0.23 -0.10 -0.01 -0.04 1.64 1.71 2daoA16 LEU 112 HD13 0.04 0.05 0.05 -0.04 0.93 1.03 2daoA16 LEU 112 HD23 0.33 -0.03 -0.01 -0.04 0.89 1.15 2daoA16 SER 113 H 0.03 -0.01 0.16 -0.55 8.46 8.09 2daoA16 SER 113 HA -0.00 0.13 0.59 -0.75 4.49 4.45 2daoA16 SER 113 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 2daoA16 SER 113 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 2daoA16 GLY 114 H -0.01 0.07 0.13 -0.55 8.43 8.07 2daoA16 GLY 114 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.86 2daoA16 GLY 114 HA3 -0.01 0.04 0.44 -0.51 4.01 3.97 2daoA16 PRO 115 HA -0.02 0.14 0.35 -0.51 4.44 4.41 2daoA16 PRO 115 HB2 -0.02 -0.05 -0.06 -0.04 2.28 2.11 2daoA16 PRO 115 HB3 -0.02 0.10 0.04 -0.04 2.02 2.09 2daoA16 PRO 115 HG2 -0.01 -0.02 0.13 -0.04 2.03 2.09 2daoA16 PRO 115 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2daoA16 PRO 115 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2daoA16 PRO 115 HD3 -0.01 0.13 0.18 -0.04 3.65 3.90 2daoA16 SER 116 H -0.02 0.24 0.06 -0.55 8.46 8.19 2daoA16 SER 116 HA -0.02 0.10 0.91 -0.75 4.49 4.73 2daoA16 SER 116 HB2 -0.02 -0.07 -0.01 -0.04 3.95 3.81 2daoA16 SER 116 HB3 -0.02 0.09 -0.08 -0.04 3.93 3.88 2daoA16 SER 117 H -0.01 0.18 -0.03 -0.55 8.46 8.05 2daoA16 SER 117 HA -0.01 0.08 0.34 -0.75 4.49 4.14 2daoA16 SER 117 HB2 -0.01 0.02 0.09 -0.04 3.95 4.00 2daoA16 SER 117 HB3 -0.01 -0.10 0.09 -0.04 3.93 3.87 2daoA16 GLY 118 H -0.01 0.00 -0.15 -0.55 8.43 7.73 2daoA16 GLY 118 HA2 -0.01 0.15 0.09 -0.51 4.01 3.72 2daoA16 GLY 118 HA3 -0.01 0.13 0.28 -0.51 4.01 3.90