============================================================================= 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 -4.241 8.305 13.593 -99.200 -91.000 TRP6 12 1.020 -4.068 6.547 15.157 -99.200 -91.000 TYR 14 0.840 -9.133 5.823 4.680 -99.200 -91.000 TYR 16 0.840 -7.472 -2.031 12.898 -99.200 -91.000 TYR 24 0.840 -12.747 -0.410 1.216 -99.200 -91.000 PHE 27 1.000 -8.183 0.988 -3.958 -99.200 -91.000 TRP 30 1.040 -4.368 -6.272 8.696 -99.200 -91.000 TRP6 30 1.020 -3.211 -4.669 9.984 -99.200 -91.000 PHE 38 1.000 -0.306 0.272 8.456 -99.200 -91.000 TRP 50 1.040 -7.052 11.428 3.213 -99.200 -91.000 TRP6 50 1.020 -7.821 11.327 5.441 -99.200 -91.000 HIS 53 0.900 -13.021 9.333 4.457 -99.200 -91.000 TYR 61 0.840 1.912 8.187 0.038 -99.200 -91.000 HIS 70 0.900 2.200 16.983 11.182 -99.200 -91.000 TYR 71 0.840 -1.674 11.024 13.236 -99.200 -91.000 TYR 72 0.840 5.532 8.036 10.665 -99.200 -91.000 PHE 87 1.000 3.085 4.130 6.028 -99.200 -91.000 PHE 89 1.000 -2.096 0.750 12.079 -99.200 -91.000 HIS 106 0.900 -3.979 21.640 18.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2daoA5 GLY 1 HA2 -0.00 -0.04 0.14 -0.51 4.01 3.60 2daoA5 GLY 1 HA3 -0.00 -0.07 0.22 -0.51 4.01 3.65 2daoA5 SER 2 H -0.00 0.19 0.15 -0.55 8.46 8.25 2daoA5 SER 2 HA -0.00 0.17 0.68 -0.75 4.49 4.58 2daoA5 SER 2 HB2 -0.00 0.01 0.04 -0.04 3.95 3.95 2daoA5 SER 2 HB3 0.00 0.09 -0.16 -0.04 3.93 3.82 2daoA5 SER 3 H -0.00 0.28 0.12 -0.55 8.46 8.31 2daoA5 SER 3 HA -0.00 0.02 0.60 -0.75 4.49 4.36 2daoA5 SER 3 HB2 -0.00 0.11 -0.07 -0.04 3.95 3.95 2daoA5 SER 3 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.86 2daoA5 GLY 4 H -0.00 0.08 0.06 -0.55 8.43 8.02 2daoA5 GLY 4 HA2 -0.00 -0.03 0.43 -0.51 4.01 3.89 2daoA5 GLY 4 HA3 -0.01 0.20 0.74 -0.51 4.01 4.43 2daoA5 SER 5 H -0.00 0.17 0.18 -0.55 8.46 8.27 2daoA5 SER 5 HA 0.00 0.20 0.85 -0.75 4.49 4.79 2daoA5 SER 5 HB2 0.00 0.01 0.14 -0.04 3.95 4.05 2daoA5 SER 5 HB3 0.00 -0.04 -0.14 -0.04 3.93 3.71 2daoA5 SER 6 H 0.00 0.13 0.16 -0.55 8.46 8.22 2daoA5 SER 6 HA 0.00 0.21 0.87 -0.75 4.49 4.82 2daoA5 SER 6 HB2 0.01 -0.07 0.11 -0.04 3.95 3.97 2daoA5 SER 6 HB3 0.01 0.03 0.00 -0.04 3.93 3.93 2daoA5 GLY 7 H 0.02 0.09 0.01 -0.55 8.43 8.00 2daoA5 GLY 7 HA2 0.01 0.21 0.71 -0.51 4.01 4.43 2daoA5 GLY 7 HA3 0.03 0.01 0.32 -0.51 4.01 3.86 2daoA5 CYS 8 H 0.06 0.22 0.02 -0.55 8.50 8.26 2daoA5 CYS 8 HA 0.01 0.15 0.85 -0.75 4.58 4.83 2daoA5 CYS 8 HB2 0.10 0.05 0.14 -0.04 2.97 3.21 2daoA5 CYS 8 HB3 0.02 0.02 0.01 -0.04 2.97 2.97 2daoA5 ARG 9 H 0.06 0.24 -0.13 -0.55 8.46 8.08 2daoA5 ARG 9 HA 0.08 0.12 0.34 -0.75 4.34 4.13 2daoA5 ARG 9 HB2 0.10 -0.07 0.12 -0.04 1.90 2.00 2daoA5 ARG 9 HB3 0.09 0.04 -0.01 -0.04 1.80 1.88 2daoA5 ARG 9 HG2 0.02 0.08 0.01 -0.04 1.67 1.73 2daoA5 ARG 9 HG3 0.04 -0.12 -0.03 -0.04 1.67 1.52 2daoA5 ARG 9 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 2daoA5 ARG 9 HD3 0.05 -0.00 0.04 -0.04 3.22 3.27 2daoA5 LEU 10 H 0.13 0.02 -0.09 -0.55 8.37 7.88 2daoA5 LEU 10 HA 0.33 0.08 0.39 -0.75 4.35 4.39 2daoA5 LEU 10 HB2 0.02 -0.01 0.01 -0.04 1.64 1.63 2daoA5 LEU 10 HB3 0.38 -0.09 -0.11 -0.04 1.64 1.79 2daoA5 LEU 10 HG 0.61 0.05 -0.09 -0.04 1.64 2.17 2daoA5 LEU 10 HD13 0.41 0.03 -0.13 -0.04 0.93 1.20 2daoA5 LEU 10 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.02 2daoA5 LEU 11 H 0.32 0.19 0.20 -0.55 8.37 8.53 2daoA5 LEU 11 HA -0.13 0.21 0.44 -0.75 4.35 4.12 2daoA5 LEU 11 HB2 -1.23 0.16 0.15 -0.04 1.64 0.68 2daoA5 LEU 11 HB3 -0.06 -0.07 0.23 -0.04 1.64 1.70 2daoA5 LEU 11 HG -0.27 -0.07 -0.21 -0.04 1.64 1.04 2daoA5 LEU 11 HD13 -1.09 0.01 -0.12 -0.04 0.93 -0.31 2daoA5 LEU 11 HD23 -0.56 -0.02 0.07 -0.04 0.89 0.34 2daoA5 TRP 12 H 0.25 0.14 -0.01 -0.55 7.97 7.80 2daoA5 TRP 12 HA -0.13 0.04 0.24 -0.75 4.62 4.01 2daoA5 TRP 12 HB2 -0.26 0.07 -0.05 -0.04 3.23 2.95 2daoA5 TRP 12 HB3 -0.71 -0.00 -0.01 -0.04 3.23 2.46 2daoA5 TRP 12 HD1 -0.44 -0.08 -0.12 -0.04 7.22 6.54 2daoA5 TRP 12 HE1 -0.08 0.01 -0.11 -0.04 10.20 9.99 2daoA5 TRP 12 HE3 0.10 -0.00 -0.21 -0.04 7.59 7.43 2daoA5 TRP 12 HZ2 -0.04 0.08 -0.09 -0.04 7.44 7.35 2daoA5 TRP 12 HZ3 0.03 0.08 -0.09 -0.04 7.13 7.11 2daoA5 TRP 12 HH2 -0.05 0.00 -0.02 -0.04 7.19 7.08 2daoA5 ASP 13 H -1.03 -0.01 -0.98 -0.55 8.40 5.82 2daoA5 ASP 13 HA -1.05 0.03 0.41 -0.75 4.63 3.26 2daoA5 ASP 13 HB2 -1.25 -0.07 -0.07 -0.04 2.71 1.28 2daoA5 ASP 13 HB3 -0.39 0.20 -0.05 -0.04 2.70 2.42 2daoA5 TYR 14 H -0.02 0.53 0.05 -0.55 8.29 8.29 2daoA5 TYR 14 HA -0.08 -0.06 0.30 -0.75 4.56 3.96 2daoA5 TYR 14 HB2 0.29 0.11 0.12 -0.04 3.06 3.54 2daoA5 TYR 14 HB3 0.11 0.12 0.16 -0.04 2.98 3.33 2daoA5 TYR 14 HD2 -0.11 -0.02 -0.12 -0.04 7.15 6.87 2daoA5 TYR 14 HE2 -0.09 -0.02 -0.12 -0.04 6.85 6.58 2daoA5 VAL 15 H -0.12 0.25 -1.10 -0.55 8.24 6.72 2daoA5 VAL 15 HA -0.35 0.00 0.28 -0.75 4.13 3.30 2daoA5 VAL 15 HB 0.02 0.09 0.13 -0.04 2.12 2.32 2daoA5 VAL 15 HG13 -0.40 -0.03 -0.19 -0.04 0.97 0.32 2daoA5 VAL 15 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.86 2daoA5 TYR 16 H -0.18 0.32 0.05 -0.55 8.29 7.93 2daoA5 TYR 16 HA -0.37 -0.02 0.33 -0.75 4.56 3.74 2daoA5 TYR 16 HB2 -0.51 0.05 0.16 -0.04 3.06 2.72 2daoA5 TYR 16 HB3 -0.32 0.00 0.04 -0.04 2.98 2.66 2daoA5 TYR 16 HD2 -0.31 0.01 -0.07 -0.04 7.15 6.75 2daoA5 TYR 16 HE2 0.12 0.02 -0.03 -0.04 6.85 6.92 2daoA5 GLN 17 H -0.18 0.27 -0.29 -0.55 8.47 7.72 2daoA5 GLN 17 HA -0.17 -0.04 0.26 -0.75 4.36 3.65 2daoA5 GLN 17 HB2 -0.33 0.29 0.03 -0.04 2.15 2.10 2daoA5 GLN 17 HB3 -0.22 -0.03 -0.01 -0.04 2.02 1.72 2daoA5 GLN 17 HG2 -0.13 0.03 -0.10 -0.04 2.40 2.16 2daoA5 GLN 17 HG3 -0.08 -0.03 -0.03 -0.04 2.39 2.21 2daoA5 GLN 17 HE21 -0.10 -0.00 -0.10 -0.04 6.97 6.73 2daoA5 GLN 17 HE22 -0.04 -0.00 -0.07 -0.04 7.69 7.54 2daoA5 LEU 18 H -0.49 0.48 -0.58 -0.55 8.37 7.23 2daoA5 LEU 18 HA -0.61 -0.02 0.54 -0.75 4.35 3.49 2daoA5 LEU 18 HB2 -0.41 0.16 0.21 -0.04 1.64 1.56 2daoA5 LEU 18 HB3 -0.22 0.01 0.03 -0.04 1.64 1.41 2daoA5 LEU 18 HG -1.11 0.23 0.05 -0.04 1.64 0.76 2daoA5 LEU 18 HD13 -0.25 -0.04 -0.06 -0.04 0.93 0.55 2daoA5 LEU 18 HD23 -0.53 -0.03 -0.03 -0.04 0.89 0.26 2daoA5 LEU 19 H -0.45 0.33 0.06 -0.55 8.37 7.76 2daoA5 LEU 19 HA -0.41 0.07 0.24 -0.75 4.35 3.50 2daoA5 LEU 19 HB2 -0.72 0.06 0.14 -0.04 1.64 1.08 2daoA5 LEU 19 HB3 -0.66 -0.05 -0.11 -0.04 1.64 0.77 2daoA5 LEU 19 HG -2.81 -0.07 -0.16 -0.04 1.64 -1.44 2daoA5 LEU 19 HD13 -0.89 0.04 -0.37 -0.04 0.93 -0.34 2daoA5 LEU 19 HD23 -0.70 0.01 -0.24 -0.04 0.89 -0.08 2daoA5 SER 20 H -0.38 0.45 -0.25 -0.55 8.46 7.73 2daoA5 SER 20 HA -0.06 -0.06 0.28 -0.75 4.49 3.90 2daoA5 SER 20 HB2 -0.17 0.16 -0.00 -0.04 3.95 3.89 2daoA5 SER 20 HB3 -0.08 -0.06 -0.04 -0.04 3.93 3.71 2daoA5 ASP 21 H -0.17 0.36 -0.31 -0.55 8.40 7.73 2daoA5 ASP 21 HA 0.02 -0.05 0.65 -0.75 4.63 4.50 2daoA5 ASP 21 HB2 -0.23 0.19 0.26 -0.04 2.71 2.89 2daoA5 ASP 21 HB3 0.24 -0.18 0.06 -0.04 2.70 2.79 2daoA5 SER 22 H 0.05 0.21 0.28 -0.55 8.46 8.45 2daoA5 SER 22 HA 0.05 0.17 0.37 -0.75 4.49 4.33 2daoA5 SER 22 HB2 0.04 -0.05 0.15 -0.04 3.95 4.04 2daoA5 SER 22 HB3 0.03 -0.04 0.07 -0.04 3.93 3.96 2daoA5 ARG 23 H 0.11 0.09 -0.24 -0.55 8.46 7.87 2daoA5 ARG 23 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2daoA5 ARG 23 HB2 0.15 0.03 -0.00 -0.04 1.90 2.04 2daoA5 ARG 23 HB3 -0.17 0.02 0.04 -0.04 1.80 1.65 2daoA5 ARG 23 HG2 -0.01 0.01 0.07 -0.04 1.67 1.69 2daoA5 ARG 23 HG3 0.04 -0.05 0.07 -0.04 1.67 1.69 2daoA5 ARG 23 HD2 0.04 0.00 0.03 -0.04 3.22 3.24 2daoA5 ARG 23 HD3 0.10 0.02 0.02 -0.04 3.22 3.32 2daoA5 TYR 24 H 0.32 0.54 -0.92 -0.55 8.29 7.68 2daoA5 TYR 24 HA 0.18 0.06 0.82 -0.75 4.56 4.87 2daoA5 TYR 24 HB2 -0.02 0.38 0.11 -0.04 3.06 3.49 2daoA5 TYR 24 HB3 0.10 -0.13 0.17 -0.04 2.98 3.07 2daoA5 TYR 24 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.07 2daoA5 TYR 24 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 2daoA5 GLU 25 H 0.04 0.43 -0.22 -0.55 8.60 8.30 2daoA5 GLU 25 HA 0.03 0.25 0.40 -0.75 4.29 4.22 2daoA5 GLU 25 HB2 -0.00 0.03 0.16 -0.04 2.09 2.24 2daoA5 GLU 25 HB3 0.00 -0.06 -0.06 -0.04 1.99 1.83 2daoA5 GLU 25 HG2 0.03 -0.08 0.08 -0.04 2.34 2.34 2daoA5 GLU 25 HG3 0.04 0.11 0.20 -0.04 2.34 2.64 2daoA5 ASN 26 H -0.09 0.18 -0.03 -0.55 8.53 8.04 2daoA5 ASN 26 HA -0.10 0.07 0.29 -0.75 4.76 4.26 2daoA5 ASN 26 HB2 -0.53 0.02 -0.02 -0.04 2.88 2.30 2daoA5 ASN 26 HB3 -0.27 0.01 0.04 -0.04 2.79 2.53 2daoA5 ASN 26 HD21 -0.25 0.05 0.05 -0.04 7.03 6.84 2daoA5 ASN 26 HD22 -0.12 0.01 0.04 -0.04 7.74 7.63 2daoA5 PHE 27 H -0.01 0.05 -0.81 -0.55 8.34 7.01 2daoA5 PHE 27 HA 0.04 0.03 0.62 -0.75 4.62 4.56 2daoA5 PHE 27 HB2 0.10 0.14 0.01 -0.04 3.15 3.36 2daoA5 PHE 27 HB3 0.10 -0.05 -0.06 -0.04 3.06 3.02 2daoA5 PHE 27 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 2daoA5 PHE 27 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 2daoA5 PHE 27 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 2daoA5 ILE 28 H 0.16 0.49 -0.07 -0.55 8.25 8.28 2daoA5 ILE 28 HA 0.08 -0.06 0.68 -0.75 4.18 4.12 2daoA5 ILE 28 HB 0.12 -0.02 -0.15 -0.04 1.89 1.80 2daoA5 ILE 28 HG12 -0.11 0.04 -0.36 -0.04 1.49 1.02 2daoA5 ILE 28 HG13 0.11 -0.02 -0.19 -0.04 1.21 1.07 2daoA5 ILE 28 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.84 2daoA5 ILE 28 HD13 0.11 -0.03 -0.16 -0.04 0.88 0.77 2daoA5 ARG 29 H 0.02 0.20 0.20 -0.55 8.46 8.33 2daoA5 ARG 29 HA -0.09 0.26 0.94 -0.75 4.34 4.70 2daoA5 ARG 29 HB2 0.07 -0.04 0.13 -0.04 1.90 2.01 2daoA5 ARG 29 HB3 0.02 0.05 0.01 -0.04 1.80 1.84 2daoA5 ARG 29 HG2 0.04 -0.01 0.04 -0.04 1.67 1.71 2daoA5 ARG 29 HG3 0.07 0.03 -0.26 -0.04 1.67 1.46 2daoA5 ARG 29 HD2 0.02 0.01 -0.08 -0.04 3.22 3.13 2daoA5 ARG 29 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2daoA5 TRP 30 H 0.16 0.18 0.13 -0.55 7.97 7.89 2daoA5 TRP 30 HA 0.15 0.05 0.57 -0.75 4.62 4.64 2daoA5 TRP 30 HB2 0.04 0.03 0.15 -0.04 3.23 3.41 2daoA5 TRP 30 HB3 0.07 -0.10 -0.07 -0.04 3.23 3.09 2daoA5 TRP 30 HD1 -0.03 0.06 -0.03 -0.04 7.22 7.17 2daoA5 TRP 30 HE1 -0.22 0.03 -0.15 -0.04 10.20 9.82 2daoA5 TRP 30 HE3 0.24 0.19 -0.27 -0.04 7.59 7.71 2daoA5 TRP 30 HZ2 -0.22 -0.00 -0.06 -0.04 7.44 7.12 2daoA5 TRP 30 HZ3 0.57 0.11 -0.67 -0.04 7.13 7.10 2daoA5 TRP 30 HH2 0.44 0.04 -0.08 -0.04 7.19 7.56 2daoA5 GLU 31 H 0.46 0.43 0.51 -0.55 8.60 9.44 2daoA5 GLU 31 HA 0.14 0.12 0.52 -0.75 4.29 4.32 2daoA5 GLU 31 HB2 0.15 -0.11 -0.19 -0.04 2.09 1.89 2daoA5 GLU 31 HB3 0.14 -0.08 -0.16 -0.04 1.99 1.85 2daoA5 GLU 31 HG2 0.05 0.02 -0.05 -0.04 2.34 2.32 2daoA5 GLU 31 HG3 0.01 0.01 -0.16 -0.04 2.34 2.16 2daoA5 ASP 32 H 0.27 0.44 0.05 -0.55 8.40 8.61 2daoA5 ASP 32 HA 0.08 0.25 0.84 -0.75 4.63 5.05 2daoA5 ASP 32 HB2 0.09 0.02 0.05 -0.04 2.71 2.83 2daoA5 ASP 32 HB3 0.05 -0.12 0.16 -0.04 2.70 2.74 2daoA5 LYS 33 H 0.04 0.33 -0.13 -0.55 8.42 8.11 2daoA5 LYS 33 HA -0.43 0.03 0.30 -0.75 4.32 3.46 2daoA5 LYS 33 HB2 -0.11 0.01 0.06 -0.04 1.87 1.79 2daoA5 LYS 33 HB3 -0.24 0.07 -0.03 -0.04 1.79 1.55 2daoA5 LYS 33 HG2 -0.42 -0.05 0.01 -0.04 1.46 0.96 2daoA5 LYS 33 HG3 -0.20 0.06 0.01 -0.04 1.46 1.29 2daoA5 LYS 33 HD2 -0.75 0.04 -0.01 -0.04 1.69 0.93 2daoA5 LYS 33 HD3 -0.46 0.03 0.01 -0.04 1.68 1.22 2daoA5 LYS 33 HE2 -2.61 -0.06 -0.02 -0.04 2.99 0.26 2daoA5 LYS 33 HE3 -1.76 0.04 -0.02 -0.04 2.99 1.21 2daoA5 GLU 34 H -0.02 -0.03 -0.80 -0.55 8.60 7.20 2daoA5 GLU 34 HA -0.04 0.07 0.36 -0.75 4.29 3.92 2daoA5 GLU 34 HB2 0.01 -0.03 0.04 -0.04 2.09 2.06 2daoA5 GLU 34 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 2daoA5 GLU 34 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.19 2daoA5 GLU 34 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 2daoA5 SER 35 H 0.03 0.46 -0.06 -0.55 8.46 8.34 2daoA5 SER 35 HA 0.04 0.26 0.85 -0.75 4.49 4.89 2daoA5 SER 35 HB2 0.05 -0.06 0.06 -0.04 3.95 3.96 2daoA5 SER 35 HB3 0.07 -0.00 0.13 -0.04 3.93 4.08 2daoA5 LYS 36 H -0.03 0.44 -0.43 -0.55 8.42 7.84 2daoA5 LYS 36 HA -0.19 -0.02 0.23 -0.75 4.32 3.58 2daoA5 LYS 36 HB2 0.31 0.18 -0.17 -0.04 1.87 2.15 2daoA5 LYS 36 HB3 0.58 -0.10 0.17 -0.04 1.79 2.40 2daoA5 LYS 36 HG2 -0.05 -0.07 0.02 -0.04 1.46 1.32 2daoA5 LYS 36 HG3 -0.03 0.09 -0.05 -0.04 1.46 1.43 2daoA5 LYS 36 HD2 0.10 0.09 -0.09 -0.04 1.69 1.74 2daoA5 LYS 36 HD3 0.18 0.05 -0.03 -0.04 1.68 1.83 2daoA5 LYS 36 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2daoA5 LYS 36 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2daoA5 ILE 37 H 0.28 0.16 -0.43 -0.55 8.25 7.71 2daoA5 ILE 37 HA 0.32 0.28 1.04 -0.75 4.18 5.07 2daoA5 ILE 37 HB 0.16 -0.23 0.07 -0.04 1.89 1.85 2daoA5 ILE 37 HG12 0.08 0.05 -0.07 -0.04 1.49 1.52 2daoA5 ILE 37 HG13 0.12 0.04 -0.24 -0.04 1.21 1.09 2daoA5 ILE 37 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2daoA5 ILE 37 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 2daoA5 PHE 38 H -0.17 0.69 0.39 -0.55 8.34 8.70 2daoA5 PHE 38 HA 0.14 -0.06 1.06 -0.75 4.62 5.00 2daoA5 PHE 38 HB2 -0.13 0.04 -0.03 -0.04 3.15 3.00 2daoA5 PHE 38 HB3 -0.36 -0.00 -0.15 -0.04 3.06 2.51 2daoA5 PHE 38 HD2 0.18 -0.02 -0.19 -0.04 7.28 7.21 2daoA5 PHE 38 HE2 -0.65 -0.02 -0.16 -0.04 7.38 6.51 2daoA5 PHE 38 HZ -0.72 0.00 -0.17 -0.04 7.32 6.38 2daoA5 ARG 39 H 0.13 0.42 0.19 -0.55 8.46 8.65 2daoA5 ARG 39 HA -0.11 0.17 0.91 -0.75 4.34 4.55 2daoA5 ARG 39 HB2 -0.07 -0.00 -0.06 -0.04 1.90 1.73 2daoA5 ARG 39 HB3 0.01 -0.03 0.05 -0.04 1.80 1.79 2daoA5 ARG 39 HG2 -0.03 0.05 -0.48 -0.04 1.67 1.17 2daoA5 ARG 39 HG3 -0.10 0.11 0.03 -0.04 1.67 1.67 2daoA5 ARG 39 HD2 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2daoA5 ARG 39 HD3 -0.03 0.01 -0.08 -0.04 3.22 3.07 2daoA5 ILE 40 H 0.06 0.19 0.07 -0.55 8.25 8.03 2daoA5 ILE 40 HA 0.14 0.09 0.53 -0.75 4.18 4.18 2daoA5 ILE 40 HB 0.11 -0.02 0.15 -0.04 1.89 2.09 2daoA5 ILE 40 HG12 0.24 0.07 -0.03 -0.04 1.49 1.73 2daoA5 ILE 40 HG13 0.41 -0.03 -0.03 -0.04 1.21 1.52 2daoA5 ILE 40 HG23 0.07 -0.00 -0.30 -0.04 0.93 0.66 2daoA5 ILE 40 HD13 0.38 -0.02 -0.05 -0.04 0.88 1.16 2daoA5 VAL 41 H 0.08 0.24 0.36 -0.55 8.24 8.37 2daoA5 VAL 41 HA 0.01 -0.02 0.35 -0.75 4.13 3.72 2daoA5 VAL 41 HB 0.04 0.16 -0.00 -0.04 2.12 2.28 2daoA5 VAL 41 HG13 -0.01 -0.06 -0.01 -0.04 0.97 0.84 2daoA5 VAL 41 HG23 0.03 0.03 -0.07 -0.04 0.95 0.89 2daoA5 ASP 42 H 0.11 0.37 -0.08 -0.55 8.40 8.26 2daoA5 ASP 42 HA 0.02 0.23 0.85 -0.75 4.63 4.98 2daoA5 ASP 42 HB2 0.06 0.18 -0.12 -0.04 2.71 2.78 2daoA5 ASP 42 HB3 0.20 -0.16 0.13 -0.04 2.70 2.83 2daoA5 PRO 43 HA 0.00 0.11 0.49 -0.51 4.44 4.52 2daoA5 PRO 43 HB2 -0.30 -0.03 0.03 -0.04 2.28 1.93 2daoA5 PRO 43 HB3 -0.69 0.10 0.12 -0.04 2.02 1.51 2daoA5 PRO 43 HG2 -0.08 -0.05 0.16 -0.04 2.03 2.02 2daoA5 PRO 43 HG3 -0.21 0.13 0.10 -0.04 2.03 2.00 2daoA5 PRO 43 HD2 -0.03 0.13 0.28 -0.04 3.68 4.02 2daoA5 PRO 43 HD3 -0.08 0.36 0.10 -0.04 3.65 3.98 2daoA5 ASN 44 H 0.03 0.23 0.01 -0.55 8.53 8.25 2daoA5 ASN 44 HA 0.09 0.06 0.46 -0.75 4.76 4.61 2daoA5 ASN 44 HB2 0.05 0.02 0.13 -0.04 2.88 3.03 2daoA5 ASN 44 HB3 0.06 0.02 0.06 -0.04 2.79 2.90 2daoA5 ASN 44 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2daoA5 ASN 44 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 2daoA5 GLY 45 H 0.14 0.04 -0.36 -0.55 8.43 7.71 2daoA5 GLY 45 HA2 0.16 0.13 0.51 -0.51 4.01 4.31 2daoA5 GLY 45 HA3 0.42 0.08 0.22 -0.51 4.01 4.22 2daoA5 LEU 46 H 0.17 0.36 -0.16 -0.55 8.37 8.19 2daoA5 LEU 46 HA -0.14 0.07 0.44 -0.75 4.35 3.97 2daoA5 LEU 46 HB2 0.20 0.21 0.16 -0.04 1.64 2.16 2daoA5 LEU 46 HB3 0.18 -0.09 0.16 -0.04 1.64 1.85 2daoA5 LEU 46 HG 0.20 -0.03 -0.09 -0.04 1.64 1.68 2daoA5 LEU 46 HD13 0.28 -0.01 -0.31 -0.04 0.93 0.84 2daoA5 LEU 46 HD23 0.14 0.02 -0.13 -0.04 0.89 0.88 2daoA5 ALA 47 H 0.16 0.56 -0.02 -0.55 8.40 8.55 2daoA5 ALA 47 HA 0.22 -0.01 0.25 -0.75 4.34 4.05 2daoA5 ALA 47 HB3 0.20 0.02 -0.09 -0.04 1.41 1.49 2daoA5 ARG 48 H 0.08 0.29 -0.34 -0.55 8.46 7.94 2daoA5 ARG 48 HA 0.05 0.01 0.31 -0.75 4.34 3.96 2daoA5 ARG 48 HB2 0.01 0.15 0.08 -0.04 1.90 2.11 2daoA5 ARG 48 HB3 0.00 -0.01 -0.04 -0.04 1.80 1.72 2daoA5 ARG 48 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 2daoA5 ARG 48 HG3 0.06 0.06 0.11 -0.04 1.67 1.86 2daoA5 ARG 48 HD2 0.06 0.04 0.06 -0.04 3.22 3.34 2daoA5 ARG 48 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 2daoA5 LEU 49 H -0.06 0.35 -0.26 -0.55 8.37 7.85 2daoA5 LEU 49 HA -0.01 -0.03 0.37 -0.75 4.35 3.93 2daoA5 LEU 49 HB2 0.06 0.22 0.16 -0.04 1.64 2.04 2daoA5 LEU 49 HB3 0.13 -0.04 0.03 -0.04 1.64 1.71 2daoA5 LEU 49 HG -0.45 0.13 0.14 -0.04 1.64 1.41 2daoA5 LEU 49 HD13 -0.84 -0.02 0.01 -0.04 0.93 0.04 2daoA5 LEU 49 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 2daoA5 TRP 50 H 0.19 0.46 -0.21 -0.55 7.97 7.86 2daoA5 TRP 50 HA -0.39 0.03 0.44 -0.75 4.62 3.95 2daoA5 TRP 50 HB2 -0.32 -0.06 0.02 -0.04 3.23 2.83 2daoA5 TRP 50 HB3 -0.06 0.13 0.16 -0.04 3.23 3.41 2daoA5 TRP 50 HD1 -0.03 -0.03 -0.17 -0.04 7.22 6.95 2daoA5 TRP 50 HE1 -0.04 0.05 -0.12 -0.04 10.20 10.05 2daoA5 TRP 50 HE3 -0.65 -0.00 -0.01 -0.04 7.59 6.89 2daoA5 TRP 50 HZ2 -0.02 0.04 0.03 -0.04 7.44 7.45 2daoA5 TRP 50 HZ3 0.07 0.14 -0.07 -0.04 7.13 7.22 2daoA5 TRP 50 HH2 0.03 0.14 0.05 -0.04 7.19 7.37 2daoA5 GLY 51 H 0.13 0.66 0.01 -0.55 8.43 8.69 2daoA5 GLY 51 HA2 -0.43 0.03 0.36 -0.51 4.01 3.46 2daoA5 GLY 51 HA3 -0.05 -0.03 0.29 -0.51 4.01 3.70 2daoA5 ASN 52 H -0.07 0.38 -0.65 -0.55 8.53 7.64 2daoA5 ASN 52 HA -0.07 0.06 0.59 -0.75 4.76 4.58 2daoA5 ASN 52 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.81 2daoA5 ASN 52 HB3 -0.00 0.11 0.21 -0.04 2.79 3.07 2daoA5 ASN 52 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 2daoA5 ASN 52 HD22 0.01 -0.04 -0.09 -0.04 7.74 7.58 2daoA5 HIS 53 H 0.04 0.57 0.15 -0.55 8.41 8.62 2daoA5 HIS 53 HA -0.12 0.04 0.46 -0.75 4.63 4.26 2daoA5 HIS 53 HB2 -0.08 -0.06 0.14 -0.04 3.26 3.22 2daoA5 HIS 53 HB3 -0.08 0.04 0.18 -0.04 3.20 3.30 2daoA5 HIS 53 HD2 -0.50 0.17 0.26 -0.04 6.97 6.86 2daoA5 HIS 53 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.63 2daoA5 LYS 54 H -0.52 0.18 -0.73 -0.55 8.42 6.81 2daoA5 LYS 54 HA -0.79 0.10 0.64 -0.75 4.32 3.52 2daoA5 LYS 54 HB2 -0.96 0.03 0.04 -0.04 1.87 0.94 2daoA5 LYS 54 HB3 -0.80 -0.06 0.06 -0.04 1.79 0.95 2daoA5 LYS 54 HG2 -1.83 0.05 0.01 -0.04 1.46 -0.35 2daoA5 LYS 54 HG3 -3.50 -0.13 -0.05 -0.04 1.46 -2.26 2daoA5 LYS 54 HD2 -1.06 0.02 -0.04 -0.04 1.69 0.57 2daoA5 LYS 54 HD3 -1.15 0.02 -0.01 -0.04 1.68 0.50 2daoA5 LYS 54 HE2 -0.69 -0.04 0.03 -0.04 2.99 2.24 2daoA5 LYS 54 HE3 -0.54 0.00 0.06 -0.04 2.99 2.47 2daoA5 ASN 55 H -0.27 0.35 -0.54 -0.55 8.53 7.53 2daoA5 ASN 55 HA -0.13 0.03 0.29 -0.75 4.76 4.19 2daoA5 ASN 55 HB2 -0.16 -0.02 -0.24 -0.04 2.88 2.42 2daoA5 ASN 55 HB3 -0.15 0.12 0.21 -0.04 2.79 2.93 2daoA5 ASN 55 HD21 -0.08 0.01 0.01 -0.04 7.03 6.92 2daoA5 ASN 55 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.61 2daoA5 ARG 56 H -0.18 0.67 0.05 -0.55 8.46 8.46 2daoA5 ARG 56 HA -0.09 0.10 0.88 -0.75 4.34 4.48 2daoA5 ARG 56 HB2 -0.19 0.08 -0.26 -0.04 1.90 1.49 2daoA5 ARG 56 HB3 -0.13 -0.14 0.07 -0.04 1.80 1.56 2daoA5 ARG 56 HG2 -0.02 -0.07 -0.09 -0.04 1.67 1.44 2daoA5 ARG 56 HG3 -0.03 0.05 -0.16 -0.04 1.67 1.49 2daoA5 ARG 56 HD2 -0.09 0.08 -0.04 -0.04 3.22 3.13 2daoA5 ARG 56 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2daoA5 THR 57 H -0.04 0.18 0.08 -0.55 8.28 7.94 2daoA5 THR 57 HA -0.02 0.08 0.66 -0.75 4.39 4.35 2daoA5 THR 57 HB -0.02 0.02 0.07 -0.04 4.32 4.36 2daoA5 THR 57 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2daoA5 ASN 58 H 0.00 0.13 0.15 -0.55 8.53 8.26 2daoA5 ASN 58 HA 0.02 0.00 0.29 -0.75 4.76 4.32 2daoA5 ASN 58 HB2 0.01 0.22 0.30 -0.04 2.88 3.38 2daoA5 ASN 58 HB3 0.02 -0.05 0.14 -0.04 2.79 2.85 2daoA5 ASN 58 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2daoA5 ASN 58 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2daoA5 MET 59 H 0.03 0.09 -0.09 -0.55 8.47 7.95 2daoA5 MET 59 HA 0.07 0.13 0.49 -0.75 4.52 4.45 2daoA5 MET 59 HB2 0.03 0.17 -0.06 -0.04 2.15 2.24 2daoA5 MET 59 HB3 0.07 -0.06 -0.00 -0.04 2.03 2.01 2daoA5 MET 59 HG2 0.34 -0.04 -0.12 -0.04 2.63 2.77 2daoA5 MET 59 HG3 0.22 -0.04 -0.45 -0.04 2.56 2.25 2daoA5 MET 59 HE3 0.08 0.01 -0.12 -0.04 2.10 2.03 2daoA5 THR 60 H 0.08 0.22 0.16 -0.55 8.28 8.19 2daoA5 THR 60 HA 0.11 0.21 0.83 -0.75 4.39 4.79 2daoA5 THR 60 HB 0.09 -0.02 0.11 -0.04 4.32 4.46 2daoA5 THR 60 HG23 0.05 0.07 -0.06 -0.04 1.22 1.24 2daoA5 TYR 61 H 0.21 0.22 0.13 -0.55 8.29 8.30 2daoA5 TYR 61 HA 0.06 0.11 0.39 -0.75 4.56 4.36 2daoA5 TYR 61 HB2 0.07 0.08 0.06 -0.04 3.06 3.23 2daoA5 TYR 61 HB3 0.06 0.00 0.10 -0.04 2.98 3.10 2daoA5 TYR 61 HD2 0.06 0.02 -0.03 -0.04 7.15 7.17 2daoA5 TYR 61 HE2 0.12 0.06 -0.03 -0.04 6.85 6.95 2daoA5 GLU 62 H 0.12 0.10 -0.18 -0.55 8.60 8.10 2daoA5 GLU 62 HA -0.11 0.08 0.34 -0.75 4.29 3.84 2daoA5 GLU 62 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 2daoA5 GLU 62 HB3 0.02 0.05 -0.01 -0.04 1.99 2.01 2daoA5 GLU 62 HG2 -0.00 0.07 -0.10 -0.04 2.34 2.27 2daoA5 GLU 62 HG3 0.01 -0.01 0.03 -0.04 2.34 2.34 2daoA5 LYS 63 H 0.00 0.11 -0.33 -0.55 8.42 7.65 2daoA5 LYS 63 HA -0.02 0.12 0.37 -0.75 4.32 4.04 2daoA5 LYS 63 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 2daoA5 LYS 63 HB3 0.07 0.09 0.06 -0.04 1.79 1.97 2daoA5 LYS 63 HG2 0.03 0.14 0.04 -0.04 1.46 1.63 2daoA5 LYS 63 HG3 0.02 -0.12 0.01 -0.04 1.46 1.32 2daoA5 LYS 63 HD2 0.03 0.02 0.05 -0.04 1.69 1.75 2daoA5 LYS 63 HD3 0.06 -0.27 0.12 -0.04 1.68 1.55 2daoA5 LYS 63 HE2 0.04 0.05 0.01 -0.04 2.99 3.04 2daoA5 LYS 63 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 2daoA5 MET 64 H -0.15 0.28 -0.69 -0.55 8.47 7.36 2daoA5 MET 64 HA -0.28 0.13 0.65 -0.75 4.52 4.27 2daoA5 MET 64 HB2 -0.10 0.02 0.09 -0.04 2.15 2.12 2daoA5 MET 64 HB3 -0.33 -0.03 0.17 -0.04 2.03 1.80 2daoA5 MET 64 HG2 -0.41 -0.07 -0.12 -0.04 2.63 1.99 2daoA5 MET 64 HG3 -0.95 0.04 -0.02 -0.04 2.56 1.60 2daoA5 MET 64 HE3 0.14 -0.01 -0.11 -0.04 2.10 2.07 2daoA5 SER 65 H -0.62 0.61 0.16 -0.55 8.46 8.07 2daoA5 SER 65 HA -0.29 -0.05 0.30 -0.75 4.49 3.70 2daoA5 SER 65 HB2 -0.12 0.01 0.06 -0.04 3.95 3.86 2daoA5 SER 65 HB3 -0.83 -0.02 0.09 -0.04 3.93 3.12 2daoA5 ARG 66 H -0.18 0.20 -1.03 -0.55 8.46 6.90 2daoA5 ARG 66 HA -0.09 0.01 0.31 -0.75 4.34 3.82 2daoA5 ARG 66 HB2 -0.06 0.21 -0.09 -0.04 1.90 1.92 2daoA5 ARG 66 HB3 0.01 -0.01 -0.09 -0.04 1.80 1.67 2daoA5 ARG 66 HG2 -0.06 0.02 0.00 -0.04 1.67 1.60 2daoA5 ARG 66 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.62 2daoA5 ARG 66 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.13 2daoA5 ARG 66 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2daoA5 ALA 67 H -0.12 0.61 -0.13 -0.55 8.40 8.21 2daoA5 ALA 67 HA -0.08 0.09 0.47 -0.75 4.34 4.06 2daoA5 ALA 67 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 2daoA5 LEU 68 H -0.08 0.22 -0.04 -0.55 8.37 7.93 2daoA5 LEU 68 HA 0.16 -0.04 0.29 -0.75 4.35 4.00 2daoA5 LEU 68 HB2 -0.30 0.14 0.05 -0.04 1.64 1.49 2daoA5 LEU 68 HB3 -0.22 0.01 -0.03 -0.04 1.64 1.36 2daoA5 LEU 68 HG -0.65 0.02 -0.06 -0.04 1.64 0.91 2daoA5 LEU 68 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.87 2daoA5 LEU 68 HD23 -0.24 0.00 -0.11 -0.04 0.89 0.50 2daoA5 ARG 69 H -0.38 0.42 -0.68 -0.55 8.46 7.26 2daoA5 ARG 69 HA -1.78 0.01 0.53 -0.75 4.34 2.34 2daoA5 ARG 69 HB2 -0.30 0.23 0.17 -0.04 1.90 1.96 2daoA5 ARG 69 HB3 -0.32 -0.04 0.03 -0.04 1.80 1.43 2daoA5 ARG 69 HG2 -0.31 -0.06 0.03 -0.04 1.67 1.29 2daoA5 ARG 69 HG3 -0.23 0.19 0.02 -0.04 1.67 1.60 2daoA5 ARG 69 HD2 -0.13 0.02 -0.01 -0.04 3.22 3.07 2daoA5 ARG 69 HD3 -0.04 -0.03 0.00 -0.04 3.22 3.12 2daoA5 HIS 70 H -0.22 0.54 0.18 -0.55 8.41 8.37 2daoA5 HIS 70 HA -0.22 -0.01 0.39 -0.75 4.63 4.03 2daoA5 HIS 70 HB2 -0.46 0.11 0.28 -0.04 3.26 3.15 2daoA5 HIS 70 HB3 -0.47 -0.06 0.07 -0.04 3.20 2.70 2daoA5 HIS 70 HD2 -0.17 -0.02 0.07 -0.04 6.97 6.80 2daoA5 HIS 70 HE1 -0.10 0.02 0.01 -0.04 7.75 7.64 2daoA5 TYR 71 H -0.19 0.30 -1.04 -0.55 8.29 6.80 2daoA5 TYR 71 HA -0.15 0.11 0.70 -0.75 4.56 4.47 2daoA5 TYR 71 HB2 -0.14 0.23 0.04 -0.04 3.06 3.15 2daoA5 TYR 71 HB3 -0.36 -0.09 -0.01 -0.04 2.98 2.47 2daoA5 TYR 71 HD2 -0.34 0.03 -0.31 -0.04 7.15 6.49 2daoA5 TYR 71 HE2 -0.06 -0.08 -0.11 -0.04 6.85 6.56 2daoA5 TYR 72 H -0.01 0.51 0.20 -0.55 8.29 8.43 2daoA5 TYR 72 HA 0.01 0.13 0.58 -0.75 4.56 4.53 2daoA5 TYR 72 HB2 -0.02 0.11 0.28 -0.04 3.06 3.38 2daoA5 TYR 72 HB3 0.00 -0.07 0.17 -0.04 2.98 3.04 2daoA5 TYR 72 HD2 0.03 -0.10 0.15 -0.04 7.15 7.18 2daoA5 TYR 72 HE2 0.05 -0.06 -0.06 -0.04 6.85 6.74 2daoA5 LYS 73 H 0.05 0.29 -0.39 -0.55 8.42 7.81 2daoA5 LYS 73 HA 0.03 0.07 0.50 -0.75 4.32 4.17 2daoA5 LYS 73 HB2 -0.03 0.11 0.05 -0.04 1.87 1.96 2daoA5 LYS 73 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 2daoA5 LYS 73 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 2daoA5 LYS 73 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2daoA5 LYS 73 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2daoA5 LYS 73 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2daoA5 LYS 73 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.82 2daoA5 LYS 73 HE3 -0.14 -0.02 -0.07 -0.04 2.99 2.72 2daoA5 LEU 74 H 0.02 0.30 -0.31 -0.55 8.37 7.84 2daoA5 LEU 74 HA -0.00 0.09 0.54 -0.75 4.35 4.23 2daoA5 LEU 74 HB2 -0.01 0.06 0.21 -0.04 1.64 1.86 2daoA5 LEU 74 HB3 -0.03 -0.05 0.16 -0.04 1.64 1.67 2daoA5 LEU 74 HG -0.02 -0.01 0.01 -0.04 1.64 1.59 2daoA5 LEU 74 HD13 -0.05 0.03 0.08 -0.04 0.93 0.95 2daoA5 LEU 74 HD23 -0.00 0.00 0.03 -0.04 0.89 0.88 2daoA5 ASN 75 H 0.03 0.26 -0.93 -0.55 8.53 7.35 2daoA5 ASN 75 HA 0.02 0.06 0.24 -0.75 4.76 4.34 2daoA5 ASN 75 HB2 0.01 0.03 -0.17 -0.04 2.88 2.70 2daoA5 ASN 75 HB3 0.01 0.07 0.12 -0.04 2.79 2.96 2daoA5 ASN 75 HD21 0.03 0.00 0.15 -0.04 7.03 7.16 2daoA5 ASN 75 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 2daoA5 ILE 76 H 0.04 0.20 -0.24 -0.55 8.25 7.70 2daoA5 ILE 76 HA 0.01 0.18 0.85 -0.75 4.18 4.47 2daoA5 ILE 76 HB -0.19 -0.06 -0.10 -0.04 1.89 1.50 2daoA5 ILE 76 HG12 -0.14 0.10 -0.21 -0.04 1.49 1.20 2daoA5 ILE 76 HG13 -0.09 0.03 -0.32 -0.04 1.21 0.79 2daoA5 ILE 76 HG23 -0.59 -0.02 -0.07 -0.04 0.93 0.20 2daoA5 ILE 76 HD13 -0.50 -0.03 -0.03 -0.04 0.88 0.28 2daoA5 ILE 77 H 0.12 0.13 -0.02 -0.55 8.25 7.93 2daoA5 ILE 77 HA 0.10 0.28 0.89 -0.75 4.18 4.70 2daoA5 ILE 77 HB 0.45 0.04 0.02 -0.04 1.89 2.37 2daoA5 ILE 77 HG12 0.27 0.09 -0.15 -0.04 1.49 1.66 2daoA5 ILE 77 HG13 0.18 -0.11 -0.79 -0.04 1.21 0.45 2daoA5 ILE 77 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 2daoA5 ILE 77 HD13 0.27 -0.02 -0.10 -0.04 0.88 1.00 2daoA5 ARG 78 H -0.05 0.35 0.21 -0.55 8.46 8.42 2daoA5 ARG 78 HA -0.35 0.19 0.99 -0.75 4.34 4.41 2daoA5 ARG 78 HB2 -0.06 -0.01 -0.00 -0.04 1.90 1.79 2daoA5 ARG 78 HB3 -0.08 -0.02 0.11 -0.04 1.80 1.76 2daoA5 ARG 78 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 2daoA5 ARG 78 HG3 -0.12 0.07 -0.13 -0.04 1.67 1.45 2daoA5 ARG 78 HD2 -0.12 0.04 0.07 -0.04 3.22 3.18 2daoA5 ARG 78 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 2daoA5 LYS 79 H -0.73 0.19 0.09 -0.55 8.42 7.42 2daoA5 LYS 79 HA -0.11 0.09 0.56 -0.75 4.32 4.10 2daoA5 LYS 79 HB2 -0.30 -0.06 0.12 -0.04 1.87 1.59 2daoA5 LYS 79 HB3 -0.07 -0.00 0.13 -0.04 1.79 1.81 2daoA5 LYS 79 HG2 -0.02 0.17 -0.11 -0.04 1.46 1.46 2daoA5 LYS 79 HG3 0.20 -0.02 0.03 -0.04 1.46 1.62 2daoA5 LYS 79 HD2 0.48 -0.08 0.00 -0.04 1.69 2.05 2daoA5 LYS 79 HD3 0.23 -0.04 0.01 -0.04 1.68 1.84 2daoA5 LYS 79 HE2 0.10 0.26 0.09 -0.04 2.99 3.39 2daoA5 LYS 79 HE3 0.17 -0.10 0.04 -0.04 2.99 3.06 2daoA5 GLU 80 H -0.17 0.18 0.21 -0.55 8.60 8.28 2daoA5 GLU 80 HA -0.09 0.03 0.30 -0.75 4.29 3.77 2daoA5 GLU 80 HB2 -0.15 -0.09 -0.00 -0.04 2.09 1.80 2daoA5 GLU 80 HB3 -0.09 0.05 0.01 -0.04 1.99 1.92 2daoA5 GLU 80 HG2 -0.13 0.06 -0.01 -0.04 2.34 2.22 2daoA5 GLU 80 HG3 -0.13 -0.08 -0.11 -0.04 2.34 1.98 2daoA5 PRO 81 HA -0.04 0.12 0.46 -0.51 4.44 4.47 2daoA5 PRO 81 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 2daoA5 PRO 81 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2daoA5 PRO 81 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 2daoA5 PRO 81 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 2daoA5 PRO 81 HD2 -0.05 0.03 0.20 -0.04 3.68 3.82 2daoA5 PRO 81 HD3 -0.05 0.16 0.14 -0.04 3.65 3.86 2daoA5 GLY 82 H -0.02 0.14 0.12 -0.55 8.43 8.12 2daoA5 GLY 82 HA2 -0.02 -0.02 0.42 -0.51 4.01 3.88 2daoA5 GLY 82 HA3 -0.03 0.04 0.46 -0.51 4.01 3.98 2daoA5 GLN 83 H -0.06 0.64 -0.24 -0.55 8.47 8.27 2daoA5 GLN 83 HA -0.06 -0.00 0.30 -0.75 4.36 3.85 2daoA5 GLN 83 HB2 -0.11 0.14 -0.12 -0.04 2.15 2.02 2daoA5 GLN 83 HB3 -0.14 -0.19 -0.06 -0.04 2.02 1.60 2daoA5 GLN 83 HG2 -0.09 -0.02 -0.05 -0.04 2.40 2.20 2daoA5 GLN 83 HG3 -0.07 -0.02 0.00 -0.04 2.39 2.27 2daoA5 GLN 83 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.83 2daoA5 GLN 83 HE22 -0.04 0.01 -0.02 -0.04 7.69 7.60 2daoA5 ARG 84 H -0.10 -0.05 0.10 -0.55 8.46 7.86 2daoA5 ARG 84 HA -0.03 0.30 0.91 -0.75 4.34 4.77 2daoA5 ARG 84 HB2 -0.02 0.06 -0.04 -0.04 1.90 1.85 2daoA5 ARG 84 HB3 -0.04 -0.06 0.07 -0.04 1.80 1.73 2daoA5 ARG 84 HG2 0.03 -0.05 -0.02 -0.04 1.67 1.59 2daoA5 ARG 84 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 2daoA5 ARG 84 HD2 0.02 0.10 0.04 -0.04 3.22 3.35 2daoA5 ARG 84 HD3 0.01 0.02 -0.03 -0.04 3.22 3.17 2daoA5 LEU 85 H -0.13 0.05 0.09 -0.55 8.37 7.84 2daoA5 LEU 85 HA -0.24 0.22 0.84 -0.75 4.35 4.41 2daoA5 LEU 85 HB2 -0.12 0.01 0.18 -0.04 1.64 1.67 2daoA5 LEU 85 HB3 -0.11 -0.03 0.26 -0.04 1.64 1.72 2daoA5 LEU 85 HG -0.09 0.00 -0.12 -0.04 1.64 1.39 2daoA5 LEU 85 HD13 -0.16 0.01 0.03 -0.04 0.93 0.78 2daoA5 LEU 85 HD23 -0.19 -0.01 0.03 -0.04 0.89 0.68 2daoA5 LEU 86 H -0.66 0.37 -0.43 -0.55 8.37 7.10 2daoA5 LEU 86 HA -0.56 0.25 0.99 -0.75 4.35 4.27 2daoA5 LEU 86 HB2 -0.25 -0.13 -0.21 -0.04 1.64 1.02 2daoA5 LEU 86 HB3 -0.28 0.01 -0.01 -0.04 1.64 1.31 2daoA5 LEU 86 HG -0.14 -0.02 -0.06 -0.04 1.64 1.38 2daoA5 LEU 86 HD13 -0.22 0.05 -0.11 -0.04 0.93 0.61 2daoA5 LEU 86 HD23 -0.13 0.02 -0.02 -0.04 0.89 0.71 2daoA5 PHE 87 H -0.73 0.54 0.29 -0.55 8.34 7.88 2daoA5 PHE 87 HA -0.31 0.19 0.87 -0.75 4.62 4.61 2daoA5 PHE 87 HB2 -1.41 -0.01 -0.08 -0.04 3.15 1.61 2daoA5 PHE 87 HB3 -0.25 0.00 -0.04 -0.04 3.06 2.74 2daoA5 PHE 87 HD2 -0.14 0.03 -0.15 -0.04 7.28 6.97 2daoA5 PHE 87 HE2 0.15 0.02 -0.09 -0.04 7.38 7.42 2daoA5 PHE 87 HZ 0.23 0.00 -0.04 -0.04 7.32 7.48 2daoA5 ARG 88 H -0.08 0.20 0.15 -0.55 8.46 8.18 2daoA5 ARG 88 HA 0.09 0.23 1.06 -0.75 4.34 4.95 2daoA5 ARG 88 HB2 0.08 0.20 0.00 -0.04 1.90 2.15 2daoA5 ARG 88 HB3 -0.03 -0.04 -0.08 -0.04 1.80 1.60 2daoA5 ARG 88 HG2 -0.01 -0.06 0.21 -0.04 1.67 1.77 2daoA5 ARG 88 HG3 0.08 -0.02 -0.24 -0.04 1.67 1.45 2daoA5 ARG 88 HD2 0.04 0.07 -0.07 -0.04 3.22 3.23 2daoA5 ARG 88 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 2daoA5 PHE 89 H 0.47 0.66 0.22 -0.55 8.34 9.14 2daoA5 PHE 89 HA 0.32 0.12 0.59 -0.75 4.62 4.89 2daoA5 PHE 89 HB2 0.36 0.04 0.21 -0.04 3.15 3.72 2daoA5 PHE 89 HB3 0.24 0.06 0.07 -0.04 3.06 3.39 2daoA5 PHE 89 HD2 0.55 0.10 -0.00 -0.04 7.28 7.89 2daoA5 PHE 89 HE2 -0.39 -0.01 -0.09 -0.04 7.38 6.86 2daoA5 PHE 89 HZ -0.55 -0.05 -0.03 -0.04 7.32 6.64 2daoA5 MET 90 H 0.19 0.40 0.14 -0.55 8.47 8.64 2daoA5 MET 90 HA 0.11 -0.02 0.23 -0.75 4.52 4.09 2daoA5 MET 90 HB2 0.09 0.02 -0.05 -0.04 2.15 2.17 2daoA5 MET 90 HB3 0.06 0.01 -0.05 -0.04 2.03 2.01 2daoA5 MET 90 HG2 0.06 0.02 0.03 -0.04 2.63 2.69 2daoA5 MET 90 HG3 0.03 -0.04 -0.15 -0.04 2.56 2.35 2daoA5 MET 90 HE3 0.02 0.01 -0.06 -0.04 2.10 2.02 2daoA5 LYS 91 H 0.13 0.17 -0.02 -0.55 8.42 8.15 2daoA5 LYS 91 HA 0.08 0.11 0.78 -0.75 4.32 4.53 2daoA5 LYS 91 HB2 0.06 0.07 0.10 -0.04 1.87 2.05 2daoA5 LYS 91 HB3 0.08 0.03 0.01 -0.04 1.79 1.86 2daoA5 LYS 91 HG2 0.05 -0.11 0.11 -0.04 1.46 1.46 2daoA5 LYS 91 HG3 0.04 -0.00 0.07 -0.04 1.46 1.52 2daoA5 LYS 91 HD2 0.03 0.05 0.02 -0.04 1.69 1.74 2daoA5 LYS 91 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 2daoA5 LYS 91 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2daoA5 LYS 91 HE3 0.03 -0.06 0.01 -0.04 2.99 2.93 2daoA5 THR 92 H 0.05 0.09 0.15 -0.55 8.28 8.02 2daoA5 THR 92 HA 0.01 0.18 0.43 -0.75 4.39 4.25 2daoA5 THR 92 HB 0.00 0.10 0.14 -0.04 4.32 4.51 2daoA5 THR 92 HG23 0.01 -0.04 -0.01 -0.04 1.22 1.14 2daoA5 PRO 93 HA 0.40 0.14 0.39 -0.51 4.44 4.87 2daoA5 PRO 93 HB2 -0.30 0.02 -0.06 -0.04 2.28 1.90 2daoA5 PRO 93 HB3 -0.23 0.07 0.07 -0.04 2.02 1.89 2daoA5 PRO 93 HG2 -0.40 -0.00 0.07 -0.04 2.03 1.65 2daoA5 PRO 93 HG3 -0.75 0.07 0.07 -0.04 2.03 1.38 2daoA5 PRO 93 HD2 -0.21 0.07 0.24 -0.04 3.68 3.73 2daoA5 PRO 93 HD3 -0.20 0.29 0.21 -0.04 3.65 3.90 2daoA5 ASP 94 H -0.08 0.16 -0.17 -0.55 8.40 7.77 2daoA5 ASP 94 HA -0.03 0.11 0.35 -0.75 4.63 4.31 2daoA5 ASP 94 HB2 -0.05 -0.01 0.01 -0.04 2.71 2.62 2daoA5 ASP 94 HB3 -0.03 0.05 0.04 -0.04 2.70 2.73 2daoA5 GLU 95 H 0.04 0.17 -0.88 -0.55 8.60 7.39 2daoA5 GLU 95 HA 0.03 0.16 0.68 -0.75 4.29 4.41 2daoA5 GLU 95 HB2 0.05 0.27 0.08 -0.04 2.09 2.45 2daoA5 GLU 95 HB3 0.04 0.03 -0.05 -0.04 1.99 1.96 2daoA5 GLU 95 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.14 2daoA5 GLU 95 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 2daoA5 ILE 96 H 0.12 0.24 -0.08 -0.55 8.25 7.97 2daoA5 ILE 96 HA 0.07 0.15 0.53 -0.75 4.18 4.17 2daoA5 ILE 96 HB 0.16 0.00 0.07 -0.04 1.89 2.08 2daoA5 ILE 96 HG12 -0.01 0.09 -0.03 -0.04 1.49 1.49 2daoA5 ILE 96 HG13 0.05 -0.05 -0.12 -0.04 1.21 1.05 2daoA5 ILE 96 HG23 0.02 -0.01 0.03 -0.04 0.93 0.93 2daoA5 ILE 96 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.88 2daoA5 MET 97 H 0.08 0.19 -1.07 -0.55 8.47 7.12 2daoA5 MET 97 HA 0.13 0.10 0.69 -0.75 4.52 4.68 2daoA5 MET 97 HB2 0.04 0.13 -0.09 -0.04 2.15 2.19 2daoA5 MET 97 HB3 0.04 -0.03 -0.03 -0.04 2.03 1.97 2daoA5 MET 97 HG2 0.09 0.19 -0.14 -0.04 2.63 2.73 2daoA5 MET 97 HG3 -0.00 -0.08 -0.09 -0.04 2.56 2.34 2daoA5 MET 97 HE3 -0.14 -0.02 -0.09 -0.04 2.10 1.81 2daoA5 SER 98 H 0.05 0.25 -0.16 -0.55 8.46 8.06 2daoA5 SER 98 HA 0.04 0.15 0.92 -0.75 4.49 4.85 2daoA5 SER 98 HB2 0.02 0.00 0.02 -0.04 3.95 3.95 2daoA5 SER 98 HB3 0.03 0.01 -0.06 -0.04 3.93 3.87 2daoA5 GLY 99 H 0.04 0.21 -0.01 -0.55 8.43 8.13 2daoA5 GLY 99 HA2 0.03 0.20 0.64 -0.51 4.01 4.36 2daoA5 GLY 99 HA3 0.03 -0.01 0.26 -0.51 4.01 3.78 2daoA5 ARG 100 H 0.02 0.14 0.09 -0.55 8.46 8.16 2daoA5 ARG 100 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2daoA5 ARG 100 HB2 0.01 0.07 0.10 -0.04 1.90 2.04 2daoA5 ARG 100 HB3 0.00 -0.04 -0.20 -0.04 1.80 1.51 2daoA5 ARG 100 HG2 -0.00 0.03 0.08 -0.04 1.67 1.73 2daoA5 ARG 100 HG3 -0.00 0.09 0.01 -0.04 1.67 1.72 2daoA5 ARG 100 HD2 -0.02 -0.20 -0.03 -0.04 3.22 2.93 2daoA5 ARG 100 HD3 -0.02 0.08 0.01 -0.04 3.22 3.26 2daoA5 THR 101 H -0.00 0.17 0.16 -0.55 8.28 8.06 2daoA5 THR 101 HA 0.01 0.11 0.38 -0.75 4.39 4.13 2daoA5 THR 101 HB -0.01 0.04 0.15 -0.04 4.32 4.47 2daoA5 THR 101 HG23 -0.03 0.00 0.00 -0.04 1.22 1.16 2daoA5 ASP 102 H -0.03 0.03 -0.65 -0.55 8.40 7.21 2daoA5 ASP 102 HA -0.01 0.09 0.83 -0.75 4.63 4.79 2daoA5 ASP 102 HB2 -0.15 -0.00 0.07 -0.04 2.71 2.58 2daoA5 ASP 102 HB3 -0.36 0.03 0.10 -0.04 2.70 2.43 2daoA5 ARG 103 H 0.04 0.20 -0.10 -0.55 8.46 8.05 2daoA5 ARG 103 HA 0.03 0.27 0.92 -0.75 4.34 4.81 2daoA5 ARG 103 HB2 0.02 -0.11 0.01 -0.04 1.90 1.79 2daoA5 ARG 103 HB3 0.05 -0.03 0.07 -0.04 1.80 1.84 2daoA5 ARG 103 HG2 0.02 0.06 0.04 -0.04 1.67 1.76 2daoA5 ARG 103 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 2daoA5 ARG 103 HD2 0.05 0.01 -0.56 -0.04 3.22 2.68 2daoA5 ARG 103 HD3 0.02 0.07 -0.12 -0.04 3.22 3.15 2daoA5 LEU 104 H 0.08 0.01 0.14 -0.55 8.37 8.06 2daoA5 LEU 104 HA 0.09 0.32 0.92 -0.75 4.35 4.92 2daoA5 LEU 104 HB2 0.10 0.07 -0.04 -0.04 1.64 1.73 2daoA5 LEU 104 HB3 0.18 0.01 0.03 -0.04 1.64 1.82 2daoA5 LEU 104 HG 0.35 -0.10 -0.07 -0.04 1.64 1.78 2daoA5 LEU 104 HD13 0.05 0.03 0.00 -0.04 0.93 0.97 2daoA5 LEU 104 HD23 0.26 0.07 -0.02 -0.04 0.89 1.15 2daoA5 GLU 105 H 0.12 0.08 0.14 -0.55 8.60 8.39 2daoA5 GLU 105 HA 0.15 0.08 0.39 -0.75 4.29 4.16 2daoA5 GLU 105 HB2 0.09 0.08 0.16 -0.04 2.09 2.37 2daoA5 GLU 105 HB3 0.09 0.05 0.06 -0.04 1.99 2.15 2daoA5 GLU 105 HG2 0.08 0.07 0.07 -0.04 2.34 2.51 2daoA5 GLU 105 HG3 0.12 -0.04 0.08 -0.04 2.34 2.45 2daoA5 HIS 106 H 0.16 0.02 -0.66 -0.55 8.41 7.38 2daoA5 HIS 106 HA 0.01 0.10 0.39 -0.75 4.63 4.37 2daoA5 HIS 106 HB2 0.01 -0.10 -0.14 -0.04 3.26 2.99 2daoA5 HIS 106 HB3 -0.01 0.13 -0.26 -0.04 3.20 3.02 2daoA5 HIS 106 HD2 -0.00 -0.02 0.06 -0.04 6.97 6.97 2daoA5 HIS 106 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2daoA5 LEU 107 H 0.07 0.51 -0.67 -0.55 8.37 7.73 2daoA5 LEU 107 HA -0.20 0.11 0.80 -0.75 4.35 4.31 2daoA5 LEU 107 HB2 -0.11 0.15 0.06 -0.04 1.64 1.71 2daoA5 LEU 107 HB3 -0.36 -0.05 0.15 -0.04 1.64 1.34 2daoA5 LEU 107 HG -0.10 -0.07 -0.32 -0.04 1.64 1.10 2daoA5 LEU 107 HD13 -0.18 0.03 -0.01 -0.04 0.93 0.73 2daoA5 LEU 107 HD23 -0.30 -0.01 -0.01 -0.04 0.89 0.53 2daoA5 GLU 108 H 0.05 0.36 -0.31 -0.55 8.60 8.15 2daoA5 GLU 108 HA 0.19 0.07 0.63 -0.75 4.29 4.43 2daoA5 GLU 108 HB2 0.14 -0.03 0.12 -0.04 2.09 2.28 2daoA5 GLU 108 HB3 0.09 0.04 0.10 -0.04 1.99 2.17 2daoA5 GLU 108 HG2 0.20 0.00 -0.24 -0.04 2.34 2.26 2daoA5 GLU 108 HG3 0.13 -0.09 -0.09 -0.04 2.34 2.25 2daoA5 SER 109 H 0.01 0.04 -0.00 -0.55 8.46 7.97 2daoA5 SER 109 HA 0.03 0.27 0.88 -0.75 4.49 4.91 2daoA5 SER 109 HB2 0.01 0.03 -0.02 -0.04 3.95 3.93 2daoA5 SER 109 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 2daoA5 GLN 110 H -0.08 0.07 0.05 -0.55 8.47 7.96 2daoA5 GLN 110 HA -0.10 0.08 0.33 -0.75 4.36 3.92 2daoA5 GLN 110 HB2 -0.26 0.04 0.19 -0.04 2.15 2.08 2daoA5 GLN 110 HB3 -0.26 -0.04 0.19 -0.04 2.02 1.87 2daoA5 GLN 110 HG2 -0.21 0.04 -0.28 -0.04 2.40 1.91 2daoA5 GLN 110 HG3 -0.16 -0.01 0.03 -0.04 2.39 2.20 2daoA5 GLN 110 HE21 -0.13 0.01 -0.05 -0.04 6.97 6.76 2daoA5 GLN 110 HE22 -0.12 -0.01 -0.02 -0.04 7.69 7.50 2daoA5 GLU 111 H -0.19 0.01 -0.45 -0.55 8.60 7.42 2daoA5 GLU 111 HA -0.25 0.07 0.33 -0.75 4.29 3.68 2daoA5 GLU 111 HB2 -0.42 -0.01 0.03 -0.04 2.09 1.65 2daoA5 GLU 111 HB3 -0.11 0.00 -0.06 -0.04 1.99 1.78 2daoA5 GLU 111 HG2 -0.24 0.02 -0.08 -0.04 2.34 2.00 2daoA5 GLU 111 HG3 -0.16 -0.06 -0.20 -0.04 2.34 1.88 2daoA5 LEU 112 H -0.01 0.04 -0.28 -0.55 8.37 7.57 2daoA5 LEU 112 HA 0.06 0.01 0.32 -0.75 4.35 3.98 2daoA5 LEU 112 HB2 0.04 0.06 0.19 -0.04 1.64 1.89 2daoA5 LEU 112 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 2daoA5 LEU 112 HG 0.24 -0.02 0.10 -0.04 1.64 1.91 2daoA5 LEU 112 HD13 0.07 0.02 0.06 -0.04 0.93 1.04 2daoA5 LEU 112 HD23 0.29 -0.00 0.02 -0.04 0.89 1.16 2daoA5 SER 113 H -0.03 0.37 -0.68 -0.55 8.46 7.57 2daoA5 SER 113 HA -0.03 -0.04 0.28 -0.75 4.49 3.95 2daoA5 SER 113 HB2 -0.01 0.10 -0.25 -0.04 3.95 3.75 2daoA5 SER 113 HB3 -0.01 -0.10 0.25 -0.04 3.93 4.03 2daoA5 GLY 114 H -0.01 -0.03 -0.27 -0.55 8.43 7.57 2daoA5 GLY 114 HA2 -0.01 0.12 0.45 -0.51 4.01 4.06 2daoA5 GLY 114 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.74 2daoA5 PRO 115 HA -0.01 0.11 0.40 -0.51 4.44 4.42 2daoA5 PRO 115 HB2 -0.02 -0.09 -0.04 -0.04 2.28 2.10 2daoA5 PRO 115 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2daoA5 PRO 115 HG2 -0.02 -0.01 -0.01 -0.04 2.03 1.95 2daoA5 PRO 115 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2daoA5 PRO 115 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 2daoA5 PRO 115 HD3 -0.02 0.16 0.18 -0.04 3.65 3.93 2daoA5 SER 116 H -0.01 0.21 0.09 -0.55 8.46 8.20 2daoA5 SER 116 HA -0.01 0.13 0.83 -0.75 4.49 4.69 2daoA5 SER 116 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 2daoA5 SER 116 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.82 2daoA5 SER 117 H -0.01 0.18 0.09 -0.55 8.46 8.16 2daoA5 SER 117 HA -0.01 0.03 0.31 -0.75 4.49 4.07 2daoA5 SER 117 HB2 -0.01 0.22 -0.10 -0.04 3.95 4.02 2daoA5 SER 117 HB3 -0.01 0.00 0.23 -0.04 3.93 4.11 2daoA5 GLY 118 H -0.01 0.04 -0.29 -0.55 8.43 7.62 2daoA5 GLY 118 HA2 -0.01 0.12 0.22 -0.51 4.01 3.83 2daoA5 GLY 118 HA3 -0.01 0.12 0.08 -0.51 4.01 3.69