============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 7 0.900 -7.236 11.313 8.870 -99.200 -91.000 TYR 24 0.840 -6.027 -15.918 4.938 -99.200 -91.000 PHE 32 1.000 4.376 -10.877 -16.148 -99.200 -91.000 TRP 45 1.040 1.239 10.409 1.084 -99.200 -91.000 TRP6 45 1.020 -0.597 9.254 1.984 -99.200 -91.000 PHE 48 1.000 -2.414 4.165 -1.317 -99.200 -91.000 PHE 51 1.000 3.621 0.145 -3.474 -99.200 -91.000 HIS 90 0.900 7.076 21.540 -10.745 -99.200 -91.000 TYR 100 0.840 10.372 2.987 -9.775 -99.200 -91.000 PHE 108 1.000 0.737 -4.952 -4.820 -99.200 -91.000 PHE 112 1.000 -0.474 -1.085 -0.187 -99.200 -91.000 HIS 121 0.900 2.926 3.801 11.441 -99.200 -91.000 HIS 123 0.900 -2.315 11.756 6.911 -99.200 -91.000 HIS 129 0.900 -7.618 16.734 17.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqpA5 MET 1 HA 0.01 -0.03 0.13 -0.75 4.52 3.88 2oqpA5 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 2oqpA5 MET 1 HB3 0.02 -0.02 -0.10 -0.04 2.03 1.89 2oqpA5 MET 1 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.57 2oqpA5 MET 1 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.52 2oqpA5 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2oqpA5 GLN 2 H 0.02 0.16 0.04 -0.55 8.47 8.14 2oqpA5 GLN 2 HA 0.02 0.07 0.66 -0.75 4.36 4.36 2oqpA5 GLN 2 HB2 0.02 -0.00 0.00 -0.04 2.15 2.13 2oqpA5 GLN 2 HB3 0.03 -0.03 0.03 -0.04 2.02 2.00 2oqpA5 GLN 2 HG2 0.02 0.01 0.16 -0.04 2.40 2.55 2oqpA5 GLN 2 HG3 0.02 0.05 -0.01 -0.04 2.39 2.40 2oqpA5 GLN 2 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 2oqpA5 GLN 2 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2oqpA5 GLY 3 H 0.02 0.09 -0.01 -0.55 8.43 7.99 2oqpA5 GLY 3 HA2 0.01 0.22 0.80 -0.51 4.01 4.53 2oqpA5 GLY 3 HA3 0.02 -0.03 0.33 -0.51 4.01 3.81 2oqpA5 GLN 4 H 0.02 0.23 0.18 -0.55 8.47 8.35 2oqpA5 GLN 4 HA 0.01 0.21 1.00 -0.75 4.36 4.82 2oqpA5 GLN 4 HB2 0.01 0.05 -0.09 -0.04 2.15 2.07 2oqpA5 GLN 4 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 2oqpA5 GLN 4 HG2 -0.00 -0.02 -0.11 -0.04 2.40 2.23 2oqpA5 GLN 4 HG3 0.00 -0.03 0.12 -0.04 2.39 2.44 2oqpA5 GLN 4 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.87 2oqpA5 GLN 4 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 2oqpA5 ASP 5 H 0.01 0.31 0.25 -0.55 8.40 8.41 2oqpA5 ASP 5 HA 0.00 0.23 0.58 -0.75 4.63 4.68 2oqpA5 ASP 5 HB2 0.04 0.08 -0.28 -0.04 2.71 2.50 2oqpA5 ASP 5 HB3 0.05 -0.35 0.02 -0.04 2.70 2.37 2oqpA5 ARG 6 H -0.05 0.27 0.22 -0.55 8.46 8.35 2oqpA5 ARG 6 HA -0.04 0.15 0.60 -0.75 4.34 4.29 2oqpA5 ARG 6 HB2 -0.13 0.08 0.07 -0.04 1.90 1.88 2oqpA5 ARG 6 HB3 -0.08 0.06 0.12 -0.04 1.80 1.86 2oqpA5 ARG 6 HG2 -0.27 -0.22 0.16 -0.04 1.67 1.30 2oqpA5 ARG 6 HG3 -0.37 0.09 -0.01 -0.04 1.67 1.34 2oqpA5 ARG 6 HD2 -0.08 0.04 0.08 -0.04 3.22 3.21 2oqpA5 ARG 6 HD3 -0.08 -0.03 0.14 -0.04 3.22 3.21 2oqpA5 HIS 7 H -0.00 0.07 -0.00 -0.55 8.41 7.93 2oqpA5 HIS 7 HA -0.07 0.20 0.52 -0.75 4.63 4.53 2oqpA5 HIS 7 HB2 0.02 -0.05 0.08 -0.04 3.26 3.27 2oqpA5 HIS 7 HB3 -0.01 0.13 -0.06 -0.04 3.20 3.22 2oqpA5 HIS 7 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 2oqpA5 HIS 7 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 2oqpA5 MET 8 H 0.05 -0.04 -0.39 -0.55 8.47 7.55 2oqpA5 MET 8 HA -0.02 0.20 0.49 -0.75 4.52 4.44 2oqpA5 MET 8 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 2oqpA5 MET 8 HB3 -0.00 0.05 -0.00 -0.04 2.03 2.03 2oqpA5 MET 8 HG2 -0.05 -0.02 0.01 -0.04 2.63 2.52 2oqpA5 MET 8 HG3 -0.01 0.06 -0.01 -0.04 2.56 2.57 2oqpA5 MET 8 HE3 0.03 0.00 -0.08 -0.04 2.10 2.01 2oqpA5 ILE 9 H -0.00 0.46 -0.04 -0.55 8.25 8.11 2oqpA5 ILE 9 HA -0.01 0.02 0.45 -0.75 4.18 3.88 2oqpA5 ILE 9 HB 0.00 -0.00 0.07 -0.04 1.89 1.92 2oqpA5 ILE 9 HG12 -0.01 -0.03 0.12 -0.04 1.49 1.52 2oqpA5 ILE 9 HG13 -0.01 -0.06 0.20 -0.04 1.21 1.30 2oqpA5 ILE 9 HG23 -0.00 0.03 0.11 -0.04 0.93 1.03 2oqpA5 ILE 9 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 2oqpA5 ARG 10 H 0.00 0.25 -0.55 -0.55 8.46 7.62 2oqpA5 ARG 10 HA 0.02 0.05 0.31 -0.75 4.34 3.96 2oqpA5 ARG 10 HB2 0.02 0.10 0.15 -0.04 1.90 2.13 2oqpA5 ARG 10 HB3 0.02 0.18 0.04 -0.04 1.80 2.00 2oqpA5 ARG 10 HG2 0.05 -0.02 -0.04 -0.04 1.67 1.62 2oqpA5 ARG 10 HG3 0.04 0.00 0.01 -0.04 1.67 1.68 2oqpA5 ARG 10 HD2 -0.00 0.05 -0.13 -0.04 3.22 3.09 2oqpA5 ARG 10 HD3 0.07 -0.01 -0.11 -0.04 3.22 3.12 2oqpA5 MET 11 H -0.03 0.26 -0.48 -0.55 8.47 7.68 2oqpA5 MET 11 HA -0.04 0.16 0.73 -0.75 4.52 4.62 2oqpA5 MET 11 HB2 -0.14 -0.06 -0.10 -0.04 2.15 1.81 2oqpA5 MET 11 HB3 -0.08 0.04 -0.08 -0.04 2.03 1.87 2oqpA5 MET 11 HG2 -0.09 0.09 0.20 -0.04 2.63 2.79 2oqpA5 MET 11 HG3 -0.15 0.02 0.08 -0.04 2.56 2.47 2oqpA5 MET 11 HE3 -0.46 -0.03 0.01 -0.04 2.10 1.58 2oqpA5 ARG 12 H -0.05 0.72 0.13 -0.55 8.46 8.70 2oqpA5 ARG 12 HA -0.04 0.03 0.35 -0.75 4.34 3.94 2oqpA5 ARG 12 HB2 -0.03 0.14 0.05 -0.04 1.90 2.02 2oqpA5 ARG 12 HB3 -0.01 -0.01 0.00 -0.04 1.80 1.74 2oqpA5 ARG 12 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.63 2oqpA5 ARG 12 HG3 -0.03 0.01 0.00 -0.04 1.67 1.62 2oqpA5 ARG 12 HD2 0.00 0.03 -0.03 -0.04 3.22 3.18 2oqpA5 ARG 12 HD3 -0.01 -0.04 -0.06 -0.04 3.22 3.07 2oqpA5 GLN 13 H 0.00 0.81 -0.07 -0.55 8.47 8.67 2oqpA5 GLN 13 HA 0.02 -0.01 0.41 -0.75 4.36 4.02 2oqpA5 GLN 13 HB2 0.03 0.26 0.08 -0.04 2.15 2.47 2oqpA5 GLN 13 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.94 2oqpA5 GLN 13 HG2 0.01 -0.08 0.03 -0.04 2.40 2.32 2oqpA5 GLN 13 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 2oqpA5 GLN 13 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2oqpA5 GLN 13 HE22 0.02 0.00 -0.02 -0.04 7.69 7.64 2oqpA5 LEU 14 H 0.02 0.29 -0.39 -0.55 8.37 7.74 2oqpA5 LEU 14 HA 0.11 0.04 0.32 -0.75 4.35 4.07 2oqpA5 LEU 14 HB2 -0.01 0.11 0.23 -0.04 1.64 1.93 2oqpA5 LEU 14 HB3 -0.08 -0.05 0.02 -0.04 1.64 1.48 2oqpA5 LEU 14 HG 0.11 -0.03 0.07 -0.04 1.64 1.76 2oqpA5 LEU 14 HD13 0.34 -0.00 0.04 -0.04 0.93 1.27 2oqpA5 LEU 14 HD23 0.13 -0.03 0.07 -0.04 0.89 1.02 2oqpA5 ILE 15 H -0.02 0.57 -0.14 -0.55 8.25 8.10 2oqpA5 ILE 15 HA -0.02 -0.01 0.50 -0.75 4.18 3.88 2oqpA5 ILE 15 HB -0.01 0.12 0.10 -0.04 1.89 2.06 2oqpA5 ILE 15 HG12 -0.04 -0.01 0.05 -0.04 1.49 1.44 2oqpA5 ILE 15 HG13 -0.10 -0.05 0.06 -0.04 1.21 1.07 2oqpA5 ILE 15 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.87 2oqpA5 ILE 15 HD13 -0.03 0.01 -0.04 -0.04 0.88 0.79 2oqpA5 ASP 16 H 0.01 0.32 -0.42 -0.55 8.40 7.76 2oqpA5 ASP 16 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 2oqpA5 ASP 16 HB2 0.01 0.19 0.15 -0.04 2.71 3.03 2oqpA5 ASP 16 HB3 0.02 -0.03 0.26 -0.04 2.70 2.91 2oqpA5 ILE 17 H 0.03 0.93 0.18 -0.55 8.25 8.85 2oqpA5 ILE 17 HA 0.04 -0.03 0.37 -0.75 4.18 3.81 2oqpA5 ILE 17 HB 0.04 -0.03 0.07 -0.04 1.89 1.94 2oqpA5 ILE 17 HG12 0.06 -0.09 -0.20 -0.04 1.49 1.22 2oqpA5 ILE 17 HG13 0.06 0.18 0.22 -0.04 1.21 1.64 2oqpA5 ILE 17 HG23 0.04 -0.02 0.03 -0.04 0.93 0.94 2oqpA5 ILE 17 HD13 0.09 0.04 0.03 -0.04 0.88 0.99 2oqpA5 VAL 18 H 0.04 0.52 -0.44 -0.55 8.24 7.81 2oqpA5 VAL 18 HA 0.01 -0.00 0.38 -0.75 4.13 3.76 2oqpA5 VAL 18 HB 0.01 0.14 0.21 -0.04 2.12 2.44 2oqpA5 VAL 18 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 2oqpA5 VAL 18 HG23 0.13 -0.04 0.05 -0.04 0.95 1.05 2oqpA5 ASP 19 H 0.00 0.66 0.04 -0.55 8.40 8.55 2oqpA5 ASP 19 HA -0.02 -0.05 0.35 -0.75 4.63 4.16 2oqpA5 ASP 19 HB2 -0.02 -0.03 0.15 -0.04 2.71 2.77 2oqpA5 ASP 19 HB3 -0.01 0.21 0.21 -0.04 2.70 3.06 2oqpA5 GLN 20 H 0.02 0.39 -0.78 -0.55 8.47 7.55 2oqpA5 GLN 20 HA -0.04 0.00 0.49 -0.75 4.36 4.06 2oqpA5 GLN 20 HB2 0.04 0.06 -0.01 -0.04 2.15 2.19 2oqpA5 GLN 20 HB3 0.08 0.12 0.19 -0.04 2.02 2.37 2oqpA5 GLN 20 HG2 0.11 -0.04 -0.04 -0.04 2.40 2.39 2oqpA5 GLN 20 HG3 0.25 -0.00 -0.11 -0.04 2.39 2.49 2oqpA5 GLN 20 HE21 0.04 -0.00 -0.05 -0.04 6.97 6.92 2oqpA5 GLN 20 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.60 2oqpA5 LEU 21 H 0.06 1.03 0.25 -0.55 8.37 9.17 2oqpA5 LEU 21 HA 0.22 -0.00 0.40 -0.75 4.35 4.21 2oqpA5 LEU 21 HB2 0.06 -0.04 0.07 -0.04 1.64 1.69 2oqpA5 LEU 21 HB3 0.03 0.12 0.14 -0.04 1.64 1.89 2oqpA5 LEU 21 HG 0.03 -0.01 -0.12 -0.04 1.64 1.50 2oqpA5 LEU 21 HD13 0.02 -0.01 -0.39 -0.04 0.93 0.51 2oqpA5 LEU 21 HD23 0.07 -0.03 -0.15 -0.04 0.89 0.74 2oqpA5 LYS 22 H 0.02 1.02 -0.04 -0.55 8.42 8.87 2oqpA5 LYS 22 HA 0.02 -0.00 0.33 -0.75 4.32 3.91 2oqpA5 LYS 22 HB2 -0.01 0.23 -0.01 -0.04 1.87 2.04 2oqpA5 LYS 22 HB3 -0.02 0.01 -0.04 -0.04 1.79 1.70 2oqpA5 LYS 22 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 2oqpA5 LYS 22 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2oqpA5 LYS 22 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 2oqpA5 LYS 22 HD3 -0.02 -0.01 -0.20 -0.04 1.68 1.41 2oqpA5 LYS 22 HE2 -0.02 0.03 -0.06 -0.04 2.99 2.90 2oqpA5 LYS 22 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 2oqpA5 ASN 23 H -0.06 0.56 -0.28 -0.55 8.53 8.21 2oqpA5 ASN 23 HA -0.09 -0.02 0.35 -0.75 4.76 4.24 2oqpA5 ASN 23 HB2 -0.16 0.32 0.24 -0.04 2.88 3.24 2oqpA5 ASN 23 HB3 -0.46 0.07 0.02 -0.04 2.79 2.38 2oqpA5 ASN 23 HD21 -0.12 -0.05 0.08 -0.04 7.03 6.90 2oqpA5 ASN 23 HD22 -0.17 -0.02 0.29 -0.04 7.74 7.81 2oqpA5 TYR 24 H 0.05 0.32 -1.16 -0.55 8.29 6.95 2oqpA5 TYR 24 HA -0.00 0.07 0.79 -0.75 4.56 4.67 2oqpA5 TYR 24 HB2 -0.00 0.23 0.09 -0.04 3.06 3.34 2oqpA5 TYR 24 HB3 -0.00 -0.19 0.11 -0.04 2.98 2.85 2oqpA5 TYR 24 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 2oqpA5 TYR 24 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.75 2oqpA5 VAL 25 H 0.04 0.70 -0.26 -0.55 8.24 8.17 2oqpA5 VAL 25 HA 0.05 0.03 0.29 -0.75 4.13 3.75 2oqpA5 VAL 25 HB 0.02 0.03 0.11 -0.04 2.12 2.24 2oqpA5 VAL 25 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.83 2oqpA5 VAL 25 HG23 0.02 -0.03 0.11 -0.04 0.95 1.00 2oqpA5 ASN 26 H 0.06 0.13 -0.56 -0.55 8.53 7.62 2oqpA5 ASN 26 HA 0.03 0.05 0.29 -0.75 4.76 4.38 2oqpA5 ASN 26 HB2 0.04 -0.03 -0.00 -0.04 2.88 2.85 2oqpA5 ASN 26 HB3 0.04 0.02 0.07 -0.04 2.79 2.88 2oqpA5 ASN 26 HD21 0.28 -0.03 -0.00 -0.04 7.03 7.24 2oqpA5 ASN 26 HD22 0.08 -0.02 -0.29 -0.04 7.74 7.48 2oqpA5 ASP 27 H 0.07 0.96 -0.59 -0.55 8.40 8.29 2oqpA5 ASP 27 HA 0.01 0.16 0.92 -0.75 4.63 4.97 2oqpA5 ASP 27 HB2 0.01 0.24 0.08 -0.04 2.71 3.00 2oqpA5 ASP 27 HB3 -0.02 -0.18 0.15 -0.04 2.70 2.61 2oqpA5 LEU 28 H 0.02 0.56 -0.13 -0.55 8.37 8.28 2oqpA5 LEU 28 HA 0.02 0.14 1.06 -0.75 4.35 4.80 2oqpA5 LEU 28 HB2 0.03 0.21 0.21 -0.04 1.64 2.05 2oqpA5 LEU 28 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.52 2oqpA5 LEU 28 HG 0.05 0.05 -0.35 -0.04 1.64 1.35 2oqpA5 LEU 28 HD13 0.04 -0.00 -0.17 -0.04 0.93 0.76 2oqpA5 LEU 28 HD23 0.04 0.03 -0.10 -0.04 0.89 0.82 2oqpA5 VAL 29 H -0.01 0.63 0.25 -0.55 8.24 8.56 2oqpA5 VAL 29 HA -0.03 0.16 0.72 -0.75 4.13 4.23 2oqpA5 VAL 29 HB -0.02 -0.07 -0.65 -0.04 2.12 1.34 2oqpA5 VAL 29 HG13 -0.05 0.05 -0.18 -0.04 0.97 0.75 2oqpA5 VAL 29 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 2oqpA5 PRO 30 HA -0.06 -0.00 0.63 -0.51 4.44 4.50 2oqpA5 PRO 30 HB2 -0.08 0.02 0.07 -0.04 2.28 2.24 2oqpA5 PRO 30 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.03 2oqpA5 PRO 30 HG2 -0.06 0.02 0.16 -0.04 2.03 2.10 2oqpA5 PRO 30 HG3 -0.03 0.03 0.13 -0.04 2.03 2.12 2oqpA5 PRO 30 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 2oqpA5 PRO 30 HD3 -0.03 0.33 0.38 -0.04 3.65 4.29 2oqpA5 GLU 31 H -0.12 0.26 0.32 -0.55 8.60 8.52 2oqpA5 GLU 31 HA -0.48 0.13 0.74 -0.75 4.29 3.92 2oqpA5 GLU 31 HB2 -0.22 -0.04 0.05 -0.04 2.09 1.83 2oqpA5 GLU 31 HB3 -0.15 0.01 -0.32 -0.04 1.99 1.49 2oqpA5 GLU 31 HG2 -0.12 -0.03 -0.06 -0.04 2.34 2.09 2oqpA5 GLU 31 HG3 -0.11 0.08 -0.56 -0.04 2.34 1.70 2oqpA5 PHE 32 H -0.71 0.12 0.09 -0.55 8.34 7.28 2oqpA5 PHE 32 HA -0.04 0.03 0.40 -0.75 4.62 4.26 2oqpA5 PHE 32 HB2 -0.05 0.05 0.23 -0.04 3.15 3.34 2oqpA5 PHE 32 HB3 -0.04 -0.04 0.07 -0.04 3.06 3.02 2oqpA5 PHE 32 HD2 -0.02 0.03 0.01 -0.04 7.28 7.25 2oqpA5 PHE 32 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 2oqpA5 PHE 32 HZ -0.01 -0.00 0.00 -0.04 7.32 7.27 2oqpA5 LEU 33 H -0.02 0.66 0.52 -0.55 8.37 8.99 2oqpA5 LEU 33 HA -0.18 0.29 0.92 -0.75 4.35 4.63 2oqpA5 LEU 33 HB2 -0.17 0.09 0.09 -0.04 1.64 1.60 2oqpA5 LEU 33 HB3 -0.39 -0.09 -0.08 -0.04 1.64 1.05 2oqpA5 LEU 33 HG -0.92 0.02 -0.08 -0.04 1.64 0.62 2oqpA5 LEU 33 HD13 -0.22 0.05 -0.07 -0.04 0.93 0.65 2oqpA5 LEU 33 HD23 -0.46 -0.07 -0.13 -0.04 0.89 0.19 2oqpA5 PRO 34 HA -0.07 0.00 0.46 -0.51 4.44 4.32 2oqpA5 PRO 34 HB2 -0.09 -0.00 -0.07 -0.04 2.28 2.07 2oqpA5 PRO 34 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.87 2oqpA5 PRO 34 HG2 -0.12 0.13 0.08 -0.04 2.03 2.08 2oqpA5 PRO 34 HG3 -0.07 0.01 0.05 -0.04 2.03 1.97 2oqpA5 PRO 34 HD2 -0.28 0.14 0.27 -0.04 3.68 3.77 2oqpA5 PRO 34 HD3 -0.12 0.27 0.30 -0.04 3.65 4.07 2oqpA5 ALA 35 H -0.11 0.30 0.08 -0.55 8.40 8.12 2oqpA5 ALA 35 HA -0.60 0.21 0.71 -0.75 4.34 3.91 2oqpA5 ALA 35 HB3 -0.03 0.01 -0.14 -0.04 1.41 1.21 2oqpA5 PRO 36 HA -0.97 0.04 0.47 -0.51 4.44 3.47 2oqpA5 PRO 36 HB2 -0.20 0.01 -0.15 -0.04 2.28 1.90 2oqpA5 PRO 36 HB3 -0.20 0.02 -0.03 -0.04 2.02 1.77 2oqpA5 PRO 36 HG2 0.00 -0.01 0.01 -0.04 2.03 1.99 2oqpA5 PRO 36 HG3 -0.17 0.10 0.08 -0.04 2.03 2.00 2oqpA5 PRO 36 HD2 -2.03 0.09 0.10 -0.04 3.68 1.79 2oqpA5 PRO 36 HD3 -0.81 0.19 -0.03 -0.04 3.65 2.97 2oqpA5 GLU 37 H -1.51 0.19 0.14 -0.55 8.60 6.87 2oqpA5 GLU 37 HA -0.13 0.10 0.80 -0.75 4.29 4.30 2oqpA5 GLU 37 HB2 -0.10 0.11 0.05 -0.04 2.09 2.10 2oqpA5 GLU 37 HB3 0.03 0.03 0.13 -0.04 1.99 2.13 2oqpA5 GLU 37 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 2oqpA5 GLU 37 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2oqpA5 ASP 38 H -0.02 0.11 0.07 -0.55 8.40 8.01 2oqpA5 ASP 38 HA 0.02 -0.02 0.37 -0.75 4.63 4.24 2oqpA5 ASP 38 HB2 0.07 0.05 -0.38 -0.04 2.71 2.42 2oqpA5 ASP 38 HB3 0.07 -0.01 0.07 -0.04 2.70 2.80 2oqpA5 VAL 39 H 0.03 0.14 0.04 -0.55 8.24 7.90 2oqpA5 VAL 39 HA 0.09 0.22 0.85 -0.75 4.13 4.54 2oqpA5 VAL 39 HB 0.07 -0.04 -0.39 -0.04 2.12 1.72 2oqpA5 VAL 39 HG13 0.06 0.07 -0.16 -0.04 0.97 0.90 2oqpA5 VAL 39 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2oqpA5 GLU 40 H 0.08 0.13 0.08 -0.55 8.60 8.35 2oqpA5 GLU 40 HA 0.05 0.12 0.31 -0.75 4.29 4.02 2oqpA5 GLU 40 HB2 0.07 0.06 0.13 -0.04 2.09 2.31 2oqpA5 GLU 40 HB3 0.08 -0.00 -0.07 -0.04 1.99 1.95 2oqpA5 GLU 40 HG2 0.06 -0.18 0.02 -0.04 2.34 2.20 2oqpA5 GLU 40 HG3 0.05 0.02 0.15 -0.04 2.34 2.52 2oqpA5 THR 41 H 0.05 0.14 0.15 -0.55 8.28 8.06 2oqpA5 THR 41 HA 0.04 0.16 0.43 -0.75 4.39 4.26 2oqpA5 THR 41 HB 0.04 -0.06 0.18 -0.04 4.32 4.43 2oqpA5 THR 41 HG23 0.04 0.02 -0.07 -0.04 1.22 1.17 2oqpA5 ASN 42 H 0.07 0.07 -0.19 -0.55 8.53 7.94 2oqpA5 ASN 42 HA 0.16 0.24 0.85 -0.75 4.76 5.26 2oqpA5 ASN 42 HB2 0.08 -0.02 0.11 -0.04 2.88 3.01 2oqpA5 ASN 42 HB3 0.11 0.07 0.18 -0.04 2.79 3.11 2oqpA5 ASN 42 HD21 0.06 0.03 0.03 -0.04 7.03 7.11 2oqpA5 ASN 42 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 2oqpA5 CYS 43 H 0.10 0.58 -0.65 -0.55 8.50 7.98 2oqpA5 CYS 43 HA 0.15 0.26 0.85 -0.75 4.58 5.08 2oqpA5 CYS 43 HB2 0.10 0.01 -0.11 -0.04 2.97 2.92 2oqpA5 CYS 43 HB3 0.09 -0.03 -0.01 -0.04 2.97 2.98 2oqpA5 GLU 44 H 0.09 0.20 -0.02 -0.55 8.60 8.33 2oqpA5 GLU 44 HA 0.03 0.14 0.50 -0.75 4.29 4.20 2oqpA5 GLU 44 HB2 -0.12 0.06 0.15 -0.04 2.09 2.13 2oqpA5 GLU 44 HB3 -0.26 0.01 0.16 -0.04 1.99 1.86 2oqpA5 GLU 44 HG2 -0.07 -0.02 0.09 -0.04 2.34 2.30 2oqpA5 GLU 44 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.25 2oqpA5 TRP 45 H 0.28 0.03 -0.37 -0.55 7.97 7.36 2oqpA5 TRP 45 HA 0.12 0.19 0.77 -0.75 4.62 4.95 2oqpA5 TRP 45 HB2 0.04 0.03 0.09 -0.04 3.23 3.35 2oqpA5 TRP 45 HB3 0.02 0.11 0.03 -0.04 3.23 3.34 2oqpA5 TRP 45 HD1 0.02 -0.03 -0.03 -0.04 7.22 7.14 2oqpA5 TRP 45 HE1 0.02 0.05 -0.08 -0.04 10.20 10.14 2oqpA5 TRP 45 HE3 -0.24 -0.02 0.06 -0.04 7.59 7.35 2oqpA5 TRP 45 HZ2 0.15 0.06 -0.01 -0.04 7.44 7.60 2oqpA5 TRP 45 HZ3 -0.42 0.05 0.01 -0.04 7.13 6.73 2oqpA5 TRP 45 HH2 -0.16 0.02 0.01 -0.04 7.19 7.01 2oqpA5 SER 46 H 0.29 0.08 -0.01 -0.55 8.46 8.27 2oqpA5 SER 46 HA 0.22 0.09 0.36 -0.75 4.49 4.41 2oqpA5 SER 46 HB2 0.15 0.25 0.28 -0.04 3.95 4.59 2oqpA5 SER 46 HB3 0.16 -0.13 0.11 -0.04 3.93 4.02 2oqpA5 ALA 47 H 0.22 0.09 -0.85 -0.55 8.40 7.31 2oqpA5 ALA 47 HA 0.15 0.09 0.53 -0.75 4.34 4.35 2oqpA5 ALA 47 HB3 0.17 0.11 0.00 -0.04 1.41 1.64 2oqpA5 PHE 48 H 0.40 0.49 -0.34 -0.55 8.34 8.34 2oqpA5 PHE 48 HA 0.37 0.02 0.38 -0.75 4.62 4.64 2oqpA5 PHE 48 HB2 0.14 0.01 0.29 -0.04 3.15 3.55 2oqpA5 PHE 48 HB3 0.26 0.03 0.13 -0.04 3.06 3.44 2oqpA5 PHE 48 HD2 0.01 -0.02 -0.11 -0.04 7.28 7.12 2oqpA5 PHE 48 HE2 0.03 0.17 -0.11 -0.04 7.38 7.43 2oqpA5 PHE 48 HZ 0.20 0.02 -0.06 -0.04 7.32 7.44 2oqpA5 SER 49 H 0.36 0.28 -0.38 -0.55 8.46 8.18 2oqpA5 SER 49 HA 0.27 0.07 0.37 -0.75 4.49 4.45 2oqpA5 SER 49 HB2 0.22 0.03 0.08 -0.04 3.95 4.23 2oqpA5 SER 49 HB3 0.14 0.07 -0.02 -0.04 3.93 4.09 2oqpA5 CYS 50 H 0.14 0.24 -0.29 -0.55 8.50 8.04 2oqpA5 CYS 50 HA 0.01 0.00 0.34 -0.75 4.58 4.17 2oqpA5 CYS 50 HB2 0.01 -0.00 0.13 -0.04 2.97 3.07 2oqpA5 CYS 50 HB3 -0.21 0.07 -0.06 -0.04 2.97 2.72 2oqpA5 PHE 51 H 0.22 0.34 -0.20 -0.55 8.34 8.15 2oqpA5 PHE 51 HA 0.26 0.13 0.48 -0.75 4.62 4.74 2oqpA5 PHE 51 HB2 0.01 0.11 0.24 -0.04 3.15 3.46 2oqpA5 PHE 51 HB3 0.12 -0.04 0.01 -0.04 3.06 3.12 2oqpA5 PHE 51 HD2 0.17 0.05 -0.07 -0.04 7.28 7.39 2oqpA5 PHE 51 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.35 2oqpA5 PHE 51 HZ 0.00 0.00 -0.12 -0.04 7.32 7.16 2oqpA5 GLN 52 H 0.08 0.72 0.02 -0.55 8.47 8.75 2oqpA5 GLN 52 HA -0.04 0.04 0.44 -0.75 4.36 4.05 2oqpA5 GLN 52 HB2 0.14 -0.07 0.21 -0.04 2.15 2.39 2oqpA5 GLN 52 HB3 0.11 -0.03 0.02 -0.04 2.02 2.08 2oqpA5 GLN 52 HG2 -0.53 0.09 0.07 -0.04 2.40 1.99 2oqpA5 GLN 52 HG3 0.47 -0.04 -0.02 -0.04 2.39 2.75 2oqpA5 GLN 52 HE21 -0.73 -0.16 0.03 -0.04 6.97 6.08 2oqpA5 GLN 52 HE22 0.08 0.28 0.26 -0.04 7.69 8.27 2oqpA5 LYS 53 H 0.06 0.85 0.08 -0.55 8.42 8.85 2oqpA5 LYS 53 HA 0.01 -0.04 0.33 -0.75 4.32 3.86 2oqpA5 LYS 53 HB2 0.04 -0.10 0.09 -0.04 1.87 1.85 2oqpA5 LYS 53 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 2oqpA5 LYS 53 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 2oqpA5 LYS 53 HG3 -0.02 0.06 -0.04 -0.04 1.46 1.41 2oqpA5 LYS 53 HD2 0.02 -0.01 0.02 -0.04 1.69 1.67 2oqpA5 LYS 53 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2oqpA5 LYS 53 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2oqpA5 LYS 53 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 2oqpA5 ALA 54 H -0.06 0.28 -0.71 -0.55 8.40 7.36 2oqpA5 ALA 54 HA -0.24 -0.09 0.38 -0.75 4.34 3.63 2oqpA5 ALA 54 HB3 -0.67 -0.04 0.10 -0.04 1.41 0.77 2oqpA5 GLN 55 H -0.05 0.36 -0.26 -0.55 8.47 7.96 2oqpA5 GLN 55 HA -0.01 -0.07 0.37 -0.75 4.36 3.89 2oqpA5 GLN 55 HB2 -0.03 0.04 -0.09 -0.04 2.15 2.02 2oqpA5 GLN 55 HB3 -0.07 0.22 0.09 -0.04 2.02 2.22 2oqpA5 GLN 55 HG2 -0.03 0.03 -0.35 -0.04 2.40 2.02 2oqpA5 GLN 55 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 2oqpA5 GLN 55 HE21 -0.02 0.02 -0.08 -0.04 6.97 6.85 2oqpA5 GLN 55 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.53 2oqpA5 LEU 56 H 0.05 0.07 0.09 -0.55 8.37 8.03 2oqpA5 LEU 56 HA 0.06 0.14 0.58 -0.75 4.35 4.38 2oqpA5 LEU 56 HB2 0.26 0.04 -0.01 -0.04 1.64 1.89 2oqpA5 LEU 56 HB3 0.06 -0.04 0.03 -0.04 1.64 1.64 2oqpA5 LEU 56 HG 0.06 -0.03 -0.11 -0.04 1.64 1.52 2oqpA5 LEU 56 HD13 0.03 -0.01 -0.44 -0.04 0.93 0.46 2oqpA5 LEU 56 HD23 0.16 0.01 -0.02 -0.04 0.89 1.00 2oqpA5 LYS 57 H 0.01 0.24 0.17 -0.55 8.42 8.28 2oqpA5 LYS 57 HA -0.01 0.10 0.90 -0.75 4.32 4.56 2oqpA5 LYS 57 HB2 -0.03 0.13 -0.16 -0.04 1.87 1.76 2oqpA5 LYS 57 HB3 -0.03 -0.01 0.01 -0.04 1.79 1.71 2oqpA5 LYS 57 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 2oqpA5 LYS 57 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 2oqpA5 LYS 57 HD2 -0.01 0.03 0.12 -0.04 1.69 1.79 2oqpA5 LYS 57 HD3 -0.02 0.08 -0.10 -0.04 1.68 1.59 2oqpA5 LYS 57 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.92 2oqpA5 LYS 57 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 2oqpA5 SER 58 H -0.01 0.13 0.14 -0.55 8.46 8.17 2oqpA5 SER 58 HA 0.00 0.18 0.82 -0.75 4.49 4.74 2oqpA5 SER 58 HB2 -0.02 -0.16 0.15 -0.04 3.95 3.88 2oqpA5 SER 58 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 2oqpA5 ALA 59 H -0.01 0.13 -0.66 -0.55 8.40 7.31 2oqpA5 ALA 59 HA -0.02 0.12 0.19 -0.75 4.34 3.88 2oqpA5 ALA 59 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 2oqpA5 ASN 60 H -0.02 -0.08 -0.67 -0.55 8.53 7.22 2oqpA5 ASN 60 HA -0.02 -0.11 0.28 -0.75 4.76 4.16 2oqpA5 ASN 60 HB2 -0.02 0.15 0.25 -0.04 2.88 3.23 2oqpA5 ASN 60 HB3 -0.02 -0.06 0.12 -0.04 2.79 2.79 2oqpA5 ASN 60 HD21 -0.02 0.00 -0.13 -0.04 7.03 6.85 2oqpA5 ASN 60 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 2oqpA5 THR 61 H -0.02 -0.08 -0.04 -0.55 8.28 7.60 2oqpA5 THR 61 HA -0.01 0.20 0.62 -0.75 4.39 4.45 2oqpA5 THR 61 HB -0.01 0.20 -0.34 -0.04 4.32 4.13 2oqpA5 THR 61 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.01 2oqpA5 GLY 62 H -0.02 0.13 0.13 -0.55 8.43 8.12 2oqpA5 GLY 62 HA2 -0.01 0.24 0.56 -0.51 4.01 4.28 2oqpA5 GLY 62 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 2oqpA5 ASN 63 H -0.03 0.22 0.18 -0.55 8.53 8.36 2oqpA5 ASN 63 HA -0.04 0.20 0.54 -0.75 4.76 4.71 2oqpA5 ASN 63 HB2 -0.02 0.07 0.14 -0.04 2.88 3.02 2oqpA5 ASN 63 HB3 -0.04 0.02 0.08 -0.04 2.79 2.80 2oqpA5 ASN 63 HD21 -0.06 -0.03 -0.20 -0.04 7.03 6.70 2oqpA5 ASN 63 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.68 2oqpA5 ASN 64 H -0.10 0.13 -0.01 -0.55 8.53 8.01 2oqpA5 ASN 64 HA -0.35 0.07 0.33 -0.75 4.76 4.06 2oqpA5 ASN 64 HB2 -0.17 0.02 -0.07 -0.04 2.88 2.62 2oqpA5 ASN 64 HB3 -0.64 0.12 0.02 -0.04 2.79 2.25 2oqpA5 ASN 64 HD21 0.16 0.05 0.02 -0.04 7.03 7.23 2oqpA5 ASN 64 HD22 -0.77 0.07 0.02 -0.04 7.74 7.02 2oqpA5 GLU 65 H -0.08 0.11 -0.90 -0.55 8.60 7.18 2oqpA5 GLU 65 HA -0.06 0.01 0.30 -0.75 4.29 3.78 2oqpA5 GLU 65 HB2 -0.04 0.14 0.11 -0.04 2.09 2.26 2oqpA5 GLU 65 HB3 -0.04 0.08 -0.00 -0.04 1.99 1.98 2oqpA5 GLU 65 HG2 -0.03 -0.07 0.12 -0.04 2.34 2.32 2oqpA5 GLU 65 HG3 -0.03 0.00 0.06 -0.04 2.34 2.34 2oqpA5 ARG 66 H -0.09 0.70 -0.39 -0.55 8.46 8.13 2oqpA5 ARG 66 HA -0.04 0.12 0.73 -0.75 4.34 4.40 2oqpA5 ARG 66 HB2 -0.04 0.02 0.10 -0.04 1.90 1.93 2oqpA5 ARG 66 HB3 -0.06 0.03 0.12 -0.04 1.80 1.85 2oqpA5 ARG 66 HG2 -0.03 0.01 -0.03 -0.04 1.67 1.59 2oqpA5 ARG 66 HG3 -0.03 -0.02 -0.23 -0.04 1.67 1.34 2oqpA5 ARG 66 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 2oqpA5 ARG 66 HD3 -0.02 -0.01 0.12 -0.04 3.22 3.27 2oqpA5 ILE 67 H -0.16 0.10 0.10 -0.55 8.25 7.74 2oqpA5 ILE 67 HA -0.07 0.04 0.41 -0.75 4.18 3.81 2oqpA5 ILE 67 HB -0.22 -0.07 0.12 -0.04 1.89 1.68 2oqpA5 ILE 67 HG12 0.02 0.00 0.02 -0.04 1.49 1.49 2oqpA5 ILE 67 HG13 0.04 0.03 0.07 -0.04 1.21 1.32 2oqpA5 ILE 67 HG23 -0.92 0.06 -0.05 -0.04 0.93 -0.03 2oqpA5 ILE 67 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2oqpA5 ILE 68 H -0.11 0.30 -0.80 -0.55 8.25 7.08 2oqpA5 ILE 68 HA -0.03 0.14 0.63 -0.75 4.18 4.17 2oqpA5 ILE 68 HB -0.08 0.04 -0.08 -0.04 1.89 1.73 2oqpA5 ILE 68 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.44 2oqpA5 ILE 68 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 2oqpA5 ILE 68 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2oqpA5 ILE 68 HD13 -0.10 0.01 -0.19 -0.04 0.88 0.55 2oqpA5 ASN 69 H -0.04 0.37 0.05 -0.55 8.53 8.37 2oqpA5 ASN 69 HA -0.01 0.06 0.41 -0.75 4.76 4.47 2oqpA5 ASN 69 HB2 -0.02 0.07 0.23 -0.04 2.88 3.12 2oqpA5 ASN 69 HB3 -0.02 0.12 0.25 -0.04 2.79 3.09 2oqpA5 ASN 69 HD21 -0.01 0.01 0.03 -0.04 7.03 7.01 2oqpA5 ASN 69 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.68 2oqpA5 VAL 70 H -0.02 0.42 -0.38 -0.55 8.24 7.72 2oqpA5 VAL 70 HA 0.01 0.03 0.35 -0.75 4.13 3.76 2oqpA5 VAL 70 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 2oqpA5 VAL 70 HG13 -0.01 -0.03 0.02 -0.04 0.97 0.91 2oqpA5 VAL 70 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.79 2oqpA5 SER 71 H 0.01 0.43 -0.45 -0.55 8.46 7.90 2oqpA5 SER 71 HA 0.03 0.05 0.58 -0.75 4.49 4.39 2oqpA5 SER 71 HB2 0.02 0.17 0.14 -0.04 3.95 4.24 2oqpA5 SER 71 HB3 0.03 -0.07 0.03 -0.04 3.93 3.88 2oqpA5 ILE 72 H 0.01 0.30 -0.18 -0.55 8.25 7.83 2oqpA5 ILE 72 HA 0.00 0.06 0.53 -0.75 4.18 4.01 2oqpA5 ILE 72 HB 0.00 0.01 0.26 -0.04 1.89 2.12 2oqpA5 ILE 72 HG12 0.01 -0.04 -0.05 -0.04 1.49 1.37 2oqpA5 ILE 72 HG13 0.00 0.15 -0.18 -0.04 1.21 1.14 2oqpA5 ILE 72 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 2oqpA5 ILE 72 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 2oqpA5 LYS 73 H 0.01 0.81 0.13 -0.55 8.42 8.82 2oqpA5 LYS 73 HA 0.03 0.04 0.32 -0.75 4.32 3.96 2oqpA5 LYS 73 HB2 0.02 -0.02 0.02 -0.04 1.87 1.85 2oqpA5 LYS 73 HB3 0.01 -0.04 0.09 -0.04 1.79 1.82 2oqpA5 LYS 73 HG2 0.01 0.10 0.17 -0.04 1.46 1.71 2oqpA5 LYS 73 HG3 0.02 0.04 -0.03 -0.04 1.46 1.45 2oqpA5 LYS 73 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2oqpA5 LYS 73 HD3 0.01 -0.07 0.03 -0.04 1.68 1.62 2oqpA5 LYS 73 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 2oqpA5 LYS 73 HE3 0.02 0.03 -0.12 -0.04 2.99 2.89 2oqpA5 LYS 74 H 0.03 0.15 -0.69 -0.55 8.42 7.36 2oqpA5 LYS 74 HA 0.06 0.08 0.47 -0.75 4.32 4.18 2oqpA5 LYS 74 HB2 0.04 0.08 0.06 -0.04 1.87 2.02 2oqpA5 LYS 74 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 2oqpA5 LYS 74 HG2 0.07 -0.04 -0.13 -0.04 1.46 1.32 2oqpA5 LYS 74 HG3 0.06 0.02 -0.00 -0.04 1.46 1.50 2oqpA5 LYS 74 HD2 0.03 0.05 -0.02 -0.04 1.69 1.71 2oqpA5 LYS 74 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.55 2oqpA5 LYS 74 HE2 0.03 -0.06 -0.04 -0.04 2.99 2.88 2oqpA5 LYS 74 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 2oqpA5 LEU 75 H 0.04 0.68 0.01 -0.55 8.37 8.55 2oqpA5 LEU 75 HA 0.10 -0.08 0.38 -0.75 4.35 4.00 2oqpA5 LEU 75 HB2 -0.05 -0.09 0.16 -0.04 1.64 1.61 2oqpA5 LEU 75 HB3 -0.03 0.04 0.32 -0.04 1.64 1.94 2oqpA5 LEU 75 HG -0.27 0.02 -0.04 -0.04 1.64 1.31 2oqpA5 LEU 75 HD13 -0.72 -0.03 -0.01 -0.04 0.93 0.14 2oqpA5 LEU 75 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 2oqpA5 LYS 76 H 0.05 0.69 -0.64 -0.55 8.42 7.96 2oqpA5 LYS 76 HA 0.07 0.06 0.54 -0.75 4.32 4.23 2oqpA5 LYS 76 HB2 0.04 0.11 0.03 -0.04 1.87 2.01 2oqpA5 LYS 76 HB3 0.06 -0.09 0.16 -0.04 1.79 1.88 2oqpA5 LYS 76 HG2 0.03 0.08 -0.00 -0.04 1.46 1.53 2oqpA5 LYS 76 HG3 0.02 -0.08 -0.04 -0.04 1.46 1.32 2oqpA5 LYS 76 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.65 2oqpA5 LYS 76 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 2oqpA5 LYS 76 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 2oqpA5 LYS 76 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 2oqpA5 ARG 77 H 0.24 0.49 -0.34 -0.55 8.46 8.29 2oqpA5 ARG 77 HA 0.15 0.09 0.69 -0.75 4.34 4.52 2oqpA5 ARG 77 HB2 0.33 0.07 0.07 -0.04 1.90 2.33 2oqpA5 ARG 77 HB3 0.30 -0.01 -0.07 -0.04 1.80 1.98 2oqpA5 ARG 77 HG2 0.11 -0.01 0.09 -0.04 1.67 1.82 2oqpA5 ARG 77 HG3 0.14 -0.01 0.03 -0.04 1.67 1.79 2oqpA5 ARG 77 HD2 0.08 -0.09 0.04 -0.04 3.22 3.21 2oqpA5 ARG 77 HD3 0.11 0.07 0.03 -0.04 3.22 3.38 2oqpA5 LYS 78 H 0.12 0.08 0.16 -0.55 8.42 8.22 2oqpA5 LYS 78 HA 0.19 0.19 0.78 -0.75 4.32 4.73 2oqpA5 LYS 78 HB2 0.06 -0.06 0.11 -0.04 1.87 1.94 2oqpA5 LYS 78 HB3 0.06 0.07 0.01 -0.04 1.79 1.89 2oqpA5 LYS 78 HG2 0.11 0.09 -0.18 -0.04 1.46 1.44 2oqpA5 LYS 78 HG3 0.07 -0.03 -0.01 -0.04 1.46 1.44 2oqpA5 LYS 78 HD2 0.07 0.01 0.00 -0.04 1.69 1.73 2oqpA5 LYS 78 HD3 0.10 0.01 -0.01 -0.04 1.68 1.74 2oqpA5 LYS 78 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 2oqpA5 LYS 78 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96 2oqpA5 PRO 79 HA -0.19 0.15 0.41 -0.51 4.44 4.30 2oqpA5 PRO 79 HB2 0.04 0.08 -0.26 -0.04 2.28 2.11 2oqpA5 PRO 79 HB3 0.12 0.05 -0.00 -0.04 2.02 2.14 2oqpA5 PRO 79 HG2 0.09 -0.17 -0.09 -0.04 2.03 1.82 2oqpA5 PRO 79 HG3 0.23 0.03 0.01 -0.04 2.03 2.25 2oqpA5 PRO 79 HD2 0.09 0.07 0.10 -0.04 3.68 3.90 2oqpA5 PRO 79 HD3 0.22 0.24 0.18 -0.04 3.65 4.24 2oqpA5 PRO 80 HA -0.18 0.07 0.51 -0.51 4.44 4.33 2oqpA5 PRO 80 HB2 -0.47 0.02 0.03 -0.04 2.28 1.82 2oqpA5 PRO 80 HB3 -0.49 0.04 0.07 -0.04 2.02 1.60 2oqpA5 PRO 80 HG2 -1.23 0.04 0.09 -0.04 2.03 0.89 2oqpA5 PRO 80 HG3 -2.60 0.04 0.06 -0.04 2.03 -0.50 2oqpA5 PRO 80 HD2 -0.14 0.10 0.06 -0.04 3.68 3.66 2oqpA5 PRO 80 HD3 -0.15 0.15 0.15 -0.04 3.65 3.76 2oqpA5 SER 81 H -0.08 0.19 0.11 -0.55 8.46 8.14 2oqpA5 SER 81 HA -0.04 -0.01 0.38 -0.75 4.49 4.07 2oqpA5 SER 81 HB2 -0.11 0.12 -0.38 -0.04 3.95 3.53 2oqpA5 SER 81 HB3 -0.06 0.02 0.07 -0.04 3.93 3.92 2oqpA5 THR 82 H -0.07 0.87 0.14 -0.55 8.28 8.68 2oqpA5 THR 82 HA 0.02 0.03 0.34 -0.75 4.39 4.03 2oqpA5 THR 82 HB 0.00 0.15 -0.27 -0.04 4.32 4.16 2oqpA5 THR 82 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 2oqpA5 ASN 83 H 0.08 0.14 0.03 -0.55 8.53 8.23 2oqpA5 ASN 83 HA 0.15 0.03 0.24 -0.75 4.76 4.43 2oqpA5 ASN 83 HB2 0.16 0.12 -0.03 -0.04 2.88 3.09 2oqpA5 ASN 83 HB3 0.19 -0.00 0.09 -0.04 2.79 3.02 2oqpA5 ASN 83 HD21 0.10 0.15 -0.21 -0.04 7.03 7.02 2oqpA5 ASN 83 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.69 2oqpA5 ALA 84 H 0.07 -0.05 -0.22 -0.55 8.40 7.65 2oqpA5 ALA 84 HA 0.05 -0.06 0.35 -0.75 4.34 3.92 2oqpA5 ALA 84 HB3 0.04 0.06 -0.04 -0.04 1.41 1.43 2oqpA5 GLY 85 H 0.05 -0.00 0.09 -0.55 8.43 8.02 2oqpA5 GLY 85 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 2oqpA5 GLY 85 HA3 0.08 0.17 0.72 -0.51 4.01 4.46 2oqpA5 ARG 86 H 0.02 0.14 0.02 -0.55 8.46 8.09 2oqpA5 ARG 86 HA 0.01 0.10 0.42 -0.75 4.34 4.11 2oqpA5 ARG 86 HB2 0.03 0.13 -0.36 -0.04 1.90 1.66 2oqpA5 ARG 86 HB3 0.02 -0.08 0.05 -0.04 1.80 1.75 2oqpA5 ARG 86 HG2 0.01 -0.03 0.10 -0.04 1.67 1.70 2oqpA5 ARG 86 HG3 0.02 0.06 0.11 -0.04 1.67 1.83 2oqpA5 ARG 86 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 2oqpA5 ARG 86 HD3 0.01 -0.04 -0.07 -0.04 3.22 3.08 2oqpA5 ARG 87 H 0.02 0.21 0.19 -0.55 8.46 8.33 2oqpA5 ARG 87 HA -0.00 0.18 0.94 -0.75 4.34 4.70 2oqpA5 ARG 87 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 2oqpA5 ARG 87 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 2oqpA5 ARG 87 HG2 -0.00 0.14 0.09 -0.04 1.67 1.86 2oqpA5 ARG 87 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 2oqpA5 ARG 87 HD2 0.01 0.00 0.00 -0.04 3.22 3.19 2oqpA5 ARG 87 HD3 0.01 -0.07 0.05 -0.04 3.22 3.17 2oqpA5 GLN 88 H 0.01 0.10 0.07 -0.55 8.47 8.10 2oqpA5 GLN 88 HA 0.03 -0.03 0.38 -0.75 4.36 3.98 2oqpA5 GLN 88 HB2 0.02 0.05 -0.43 -0.04 2.15 1.75 2oqpA5 GLN 88 HB3 0.02 0.05 0.04 -0.04 2.02 2.09 2oqpA5 GLN 88 HG2 0.02 -0.04 0.08 -0.04 2.40 2.42 2oqpA5 GLN 88 HG3 0.02 -0.02 0.04 -0.04 2.39 2.40 2oqpA5 GLN 88 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 2oqpA5 GLN 88 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 2oqpA5 LYS 89 H 0.04 0.07 0.12 -0.55 8.42 8.10 2oqpA5 LYS 89 HA 0.04 0.02 0.35 -0.75 4.32 3.98 2oqpA5 LYS 89 HB2 0.03 -0.01 -0.33 -0.04 1.87 1.51 2oqpA5 LYS 89 HB3 0.04 0.10 0.36 -0.04 1.79 2.25 2oqpA5 LYS 89 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2oqpA5 LYS 89 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2oqpA5 LYS 89 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2oqpA5 LYS 89 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2oqpA5 LYS 89 HE2 -0.02 0.10 -0.01 -0.04 2.99 3.01 2oqpA5 LYS 89 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2oqpA5 HIS 90 H 0.13 0.08 0.00 -0.55 8.41 8.08 2oqpA5 HIS 90 HA 0.02 0.27 0.53 -0.75 4.63 4.70 2oqpA5 HIS 90 HB2 0.01 -0.03 0.02 -0.04 3.26 3.22 2oqpA5 HIS 90 HB3 0.01 -0.01 0.14 -0.04 3.20 3.29 2oqpA5 HIS 90 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2oqpA5 HIS 90 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.60 2oqpA5 ARG 91 H 0.10 0.52 -0.62 -0.55 8.46 7.91 2oqpA5 ARG 91 HA 0.02 0.15 0.67 -0.75 4.34 4.42 2oqpA5 ARG 91 HB2 0.04 0.01 -0.02 -0.04 1.90 1.88 2oqpA5 ARG 91 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 2oqpA5 ARG 91 HG2 0.00 0.01 0.06 -0.04 1.67 1.70 2oqpA5 ARG 91 HG3 0.00 -0.05 -0.08 -0.04 1.67 1.50 2oqpA5 ARG 91 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2oqpA5 ARG 91 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 2oqpA5 LEU 92 H 0.18 0.20 -0.30 -0.55 8.37 7.91 2oqpA5 LEU 92 HA 0.10 -0.02 0.30 -0.75 4.35 3.97 2oqpA5 LEU 92 HB2 0.08 -0.10 -0.08 -0.04 1.64 1.49 2oqpA5 LEU 92 HB3 0.07 0.14 0.25 -0.04 1.64 2.06 2oqpA5 LEU 92 HG 0.08 -0.19 -0.42 -0.04 1.64 1.07 2oqpA5 LEU 92 HD13 0.09 0.00 -0.13 -0.04 0.93 0.85 2oqpA5 LEU 92 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.86 2oqpA5 THR 93 H 0.09 0.04 0.06 -0.55 8.28 7.91 2oqpA5 THR 93 HA 0.02 0.15 0.60 -0.75 4.39 4.40 2oqpA5 THR 93 HB 0.03 0.08 -0.00 -0.04 4.32 4.39 2oqpA5 THR 93 HG23 0.10 0.00 -0.04 -0.04 1.22 1.24 2oqpA5 CYS 94 H 0.06 -0.06 0.04 -0.55 8.50 8.00 2oqpA5 CYS 94 HA 0.07 -0.07 0.40 -0.75 4.58 4.22 2oqpA5 CYS 94 HB2 0.09 -0.15 -0.15 -0.04 2.97 2.72 2oqpA5 CYS 94 HB3 0.08 0.31 -0.08 -0.04 2.97 3.23 2oqpA5 PRO 95 HA 0.02 0.06 0.50 -0.51 4.44 4.51 2oqpA5 PRO 95 HB2 -0.04 0.15 0.05 -0.04 2.28 2.40 2oqpA5 PRO 95 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.06 2oqpA5 PRO 95 HG2 0.22 0.15 0.07 -0.04 2.03 2.43 2oqpA5 PRO 95 HG3 0.09 0.03 0.10 -0.04 2.03 2.20 2oqpA5 PRO 95 HD2 0.12 0.08 0.21 -0.04 3.68 4.05 2oqpA5 PRO 95 HD3 0.08 -0.03 0.21 -0.04 3.65 3.88 2oqpA5 SER 96 H -0.02 0.02 0.14 -0.55 8.46 8.05 2oqpA5 SER 96 HA 0.05 0.25 0.56 -0.75 4.49 4.60 2oqpA5 SER 96 HB2 -0.02 -0.07 0.07 -0.04 3.95 3.89 2oqpA5 SER 96 HB3 -0.00 0.03 -0.07 -0.04 3.93 3.84 2oqpA5 CYS 97 H 0.06 0.20 0.08 -0.55 8.50 8.29 2oqpA5 CYS 97 HA 0.25 0.11 0.52 -0.75 4.58 4.70 2oqpA5 CYS 97 HB2 0.07 0.01 0.15 -0.04 2.97 3.16 2oqpA5 CYS 97 HB3 0.06 0.02 0.06 -0.04 2.97 3.07 2oqpA5 ASP 98 H -0.13 0.25 -0.02 -0.55 8.40 7.95 2oqpA5 ASP 98 HA -0.02 0.14 0.54 -0.75 4.63 4.53 2oqpA5 ASP 98 HB2 -0.05 0.04 -0.44 -0.04 2.71 2.23 2oqpA5 ASP 98 HB3 -0.10 -0.09 0.01 -0.04 2.70 2.48 2oqpA5 SER 99 H -0.27 0.21 0.06 -0.55 8.46 7.92 2oqpA5 SER 99 HA -0.13 0.09 0.46 -0.75 4.49 4.16 2oqpA5 SER 99 HB2 -0.19 -0.04 0.16 -0.04 3.95 3.84 2oqpA5 SER 99 HB3 -0.37 0.05 0.26 -0.04 3.93 3.83 2oqpA5 TYR 100 H -0.00 0.60 0.17 -0.55 8.29 8.51 2oqpA5 TYR 100 HA -0.00 0.13 0.76 -0.75 4.56 4.69 2oqpA5 TYR 100 HB2 -0.03 -0.12 -0.12 -0.04 3.06 2.74 2oqpA5 TYR 100 HB3 -0.02 0.26 0.02 -0.04 2.98 3.20 2oqpA5 TYR 100 HD2 -0.01 -0.04 0.06 -0.04 7.15 7.12 2oqpA5 TYR 100 HE2 0.01 0.10 -0.02 -0.04 6.85 6.90 2oqpA5 GLU 101 H 0.09 0.09 0.14 -0.55 8.60 8.38 2oqpA5 GLU 101 HA 0.02 -0.05 0.42 -0.75 4.29 3.93 2oqpA5 GLU 101 HB2 0.04 -0.09 -0.31 -0.04 2.09 1.69 2oqpA5 GLU 101 HB3 0.05 0.21 0.35 -0.04 1.99 2.56 2oqpA5 GLU 101 HG2 0.03 0.06 0.06 -0.04 2.34 2.44 2oqpA5 GLU 101 HG3 0.00 -0.19 0.17 -0.04 2.34 2.29 2oqpA5 LYS 102 H 0.02 0.01 0.11 -0.55 8.42 8.00 2oqpA5 LYS 102 HA 0.01 0.16 0.36 -0.75 4.32 4.10 2oqpA5 LYS 102 HB2 0.08 -0.07 0.05 -0.04 1.87 1.89 2oqpA5 LYS 102 HB3 0.15 -0.07 -0.02 -0.04 1.79 1.82 2oqpA5 LYS 102 HG2 0.09 0.13 -0.30 -0.04 1.46 1.34 2oqpA5 LYS 102 HG3 0.00 0.03 -0.72 -0.04 1.46 0.73 2oqpA5 LYS 102 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.54 2oqpA5 LYS 102 HD3 -0.02 0.06 -0.08 -0.04 1.68 1.60 2oqpA5 LYS 102 HE2 -0.01 0.04 -0.27 -0.04 2.99 2.71 2oqpA5 LYS 102 HE3 0.01 -0.28 -0.40 -0.04 2.99 2.28 2oqpA5 LYS 103 H 0.02 0.59 0.39 -0.55 8.42 8.87 2oqpA5 LYS 103 HA 0.06 0.08 0.63 -0.75 4.32 4.34 2oqpA5 LYS 103 HB2 0.04 0.07 -0.14 -0.04 1.87 1.79 2oqpA5 LYS 103 HB3 0.07 -0.07 0.05 -0.04 1.79 1.79 2oqpA5 LYS 103 HG2 0.05 -0.10 0.12 -0.04 1.46 1.49 2oqpA5 LYS 103 HG3 0.05 0.24 0.05 -0.04 1.46 1.75 2oqpA5 LYS 103 HD2 0.06 -0.08 -0.09 -0.04 1.69 1.54 2oqpA5 LYS 103 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.58 2oqpA5 LYS 103 HE2 0.04 0.19 -0.12 -0.04 2.99 3.06 2oqpA5 LYS 103 HE3 0.02 0.01 -0.12 -0.04 2.99 2.85 2oqpA5 PRO 104 HA -0.00 0.26 0.61 -0.51 4.44 4.80 2oqpA5 PRO 104 HB2 0.03 -0.15 0.13 -0.04 2.28 2.25 2oqpA5 PRO 104 HB3 0.01 0.10 0.13 -0.04 2.02 2.21 2oqpA5 PRO 104 HG2 0.04 -0.09 0.06 -0.04 2.03 2.00 2oqpA5 PRO 104 HG3 0.03 0.11 0.08 -0.04 2.03 2.20 2oqpA5 PRO 104 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 2oqpA5 PRO 104 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 2oqpA5 PRO 105 HA 0.27 0.19 0.53 -0.51 4.44 4.92 2oqpA5 PRO 105 HB2 0.09 0.01 -0.07 -0.04 2.28 2.27 2oqpA5 PRO 105 HB3 0.09 0.15 0.10 -0.04 2.02 2.31 2oqpA5 PRO 105 HG2 0.02 0.02 -0.10 -0.04 2.03 1.94 2oqpA5 PRO 105 HG3 0.00 0.40 -0.24 -0.04 2.03 2.15 2oqpA5 PRO 105 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 2oqpA5 PRO 105 HD3 -0.01 0.11 0.34 -0.04 3.65 4.04 2oqpA5 LYS 106 H 0.05 0.18 -0.02 -0.55 8.42 8.08 2oqpA5 LYS 106 HA 0.04 0.11 0.36 -0.75 4.32 4.07 2oqpA5 LYS 106 HB2 0.02 0.04 0.00 -0.04 1.87 1.90 2oqpA5 LYS 106 HB3 0.02 0.07 0.09 -0.04 1.79 1.93 2oqpA5 LYS 106 HG2 0.02 0.07 0.05 -0.04 1.46 1.57 2oqpA5 LYS 106 HG3 0.04 -0.27 0.03 -0.04 1.46 1.22 2oqpA5 LYS 106 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.60 2oqpA5 LYS 106 HD3 0.02 0.03 -0.06 -0.04 1.68 1.63 2oqpA5 LYS 106 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2oqpA5 LYS 106 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 2oqpA5 GLU 107 H 0.08 0.06 -0.46 -0.55 8.60 7.73 2oqpA5 GLU 107 HA 0.05 0.11 0.52 -0.75 4.29 4.21 2oqpA5 GLU 107 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 2oqpA5 GLU 107 HB3 0.09 0.13 -0.07 -0.04 1.99 2.11 2oqpA5 GLU 107 HG2 0.06 0.06 -0.07 -0.04 2.34 2.34 2oqpA5 GLU 107 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.30 2oqpA5 PHE 108 H 0.22 0.62 -0.08 -0.55 8.34 8.55 2oqpA5 PHE 108 HA 0.12 0.03 0.24 -0.75 4.62 4.25 2oqpA5 PHE 108 HB2 0.01 0.11 -0.01 -0.04 3.15 3.22 2oqpA5 PHE 108 HB3 0.01 -0.07 0.19 -0.04 3.06 3.16 2oqpA5 PHE 108 HD2 0.04 -0.06 -0.04 -0.04 7.28 7.18 2oqpA5 PHE 108 HE2 0.01 -0.07 -0.03 -0.04 7.38 7.26 2oqpA5 PHE 108 HZ -0.25 0.16 -0.01 -0.04 7.32 7.18 2oqpA5 LEU 109 H 0.01 0.41 -0.68 -0.55 8.37 7.57 2oqpA5 LEU 109 HA -0.39 0.09 0.68 -0.75 4.35 3.98 2oqpA5 LEU 109 HB2 -0.05 0.15 0.07 -0.04 1.64 1.77 2oqpA5 LEU 109 HB3 -0.08 -0.07 -0.05 -0.04 1.64 1.40 2oqpA5 LEU 109 HG -0.08 -0.04 -0.08 -0.04 1.64 1.41 2oqpA5 LEU 109 HD13 -0.48 -0.00 -0.03 -0.04 0.93 0.38 2oqpA5 LEU 109 HD23 0.00 -0.05 -0.10 -0.04 0.89 0.70 2oqpA5 GLU 110 H 0.00 0.48 0.01 -0.55 8.60 8.54 2oqpA5 GLU 110 HA -0.02 -0.04 0.34 -0.75 4.29 3.82 2oqpA5 GLU 110 HB2 0.02 0.12 0.34 -0.04 2.09 2.53 2oqpA5 GLU 110 HB3 0.01 -0.06 0.01 -0.04 1.99 1.91 2oqpA5 GLU 110 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.31 2oqpA5 GLU 110 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 2oqpA5 ARG 111 H 0.05 0.57 -0.66 -0.55 8.46 7.87 2oqpA5 ARG 111 HA 0.01 0.08 0.69 -0.75 4.34 4.36 2oqpA5 ARG 111 HB2 0.14 0.06 -0.11 -0.04 1.90 1.95 2oqpA5 ARG 111 HB3 0.36 0.08 -0.08 -0.04 1.80 2.12 2oqpA5 ARG 111 HG2 0.21 0.04 -0.09 -0.04 1.67 1.79 2oqpA5 ARG 111 HG3 0.06 -0.06 0.02 -0.04 1.67 1.65 2oqpA5 ARG 111 HD2 0.07 -0.04 -0.11 -0.04 3.22 3.10 2oqpA5 ARG 111 HD3 0.10 0.06 -0.18 -0.04 3.22 3.16 2oqpA5 PHE 112 H 0.05 0.47 -0.05 -0.55 8.34 8.25 2oqpA5 PHE 112 HA -1.31 0.00 0.38 -0.75 4.62 2.94 2oqpA5 PHE 112 HB2 -0.55 0.33 0.32 -0.04 3.15 3.21 2oqpA5 PHE 112 HB3 -0.44 -0.06 0.33 -0.04 3.06 2.85 2oqpA5 PHE 112 HD2 -0.69 -0.03 0.01 -0.04 7.28 6.53 2oqpA5 PHE 112 HE2 -0.49 0.00 0.00 -0.04 7.38 6.85 2oqpA5 PHE 112 HZ -0.26 0.09 0.04 -0.04 7.32 7.14 2oqpA5 LYS 113 H -0.06 0.58 -0.04 -0.55 8.42 8.34 2oqpA5 LYS 113 HA -0.29 -0.01 0.31 -0.75 4.32 3.57 2oqpA5 LYS 113 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.88 2oqpA5 LYS 113 HB3 -0.07 0.11 0.02 -0.04 1.79 1.81 2oqpA5 LYS 113 HG2 -0.09 -0.03 -0.28 -0.04 1.46 1.02 2oqpA5 LYS 113 HG3 -0.06 -0.08 0.08 -0.04 1.46 1.37 2oqpA5 LYS 113 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 2oqpA5 LYS 113 HD3 -0.04 0.06 -0.03 -0.04 1.68 1.62 2oqpA5 LYS 113 HE2 -0.04 -0.04 -0.05 -0.04 2.99 2.82 2oqpA5 LYS 113 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2oqpA5 SER 114 H -0.14 0.28 -0.47 -0.55 8.46 7.58 2oqpA5 SER 114 HA -0.11 -0.03 0.34 -0.75 4.49 3.93 2oqpA5 SER 114 HB2 -0.07 0.16 0.20 -0.04 3.95 4.20 2oqpA5 SER 114 HB3 -0.09 0.09 0.16 -0.04 3.93 4.05 2oqpA5 LEU 115 H -0.28 0.80 0.05 -0.55 8.37 8.40 2oqpA5 LEU 115 HA -0.19 -0.07 0.40 -0.75 4.35 3.74 2oqpA5 LEU 115 HB2 -0.32 0.04 0.10 -0.04 1.64 1.41 2oqpA5 LEU 115 HB3 -0.73 0.13 0.15 -0.04 1.64 1.15 2oqpA5 LEU 115 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2oqpA5 LEU 115 HD13 -0.27 -0.02 -0.02 -0.04 0.93 0.58 2oqpA5 LEU 115 HD23 -0.05 -0.05 0.11 -0.04 0.89 0.85 2oqpA5 LEU 116 H -0.48 0.63 -0.37 -0.55 8.37 7.60 2oqpA5 LEU 116 HA -0.39 -0.06 0.59 -0.75 4.35 3.74 2oqpA5 LEU 116 HB2 -0.32 0.11 0.21 -0.04 1.64 1.60 2oqpA5 LEU 116 HB3 -0.28 -0.08 0.08 -0.04 1.64 1.32 2oqpA5 LEU 116 HG -1.06 0.22 0.00 -0.04 1.64 0.76 2oqpA5 LEU 116 HD13 -0.90 -0.05 -0.29 -0.04 0.93 -0.35 2oqpA5 LEU 116 HD23 -0.46 -0.01 0.01 -0.04 0.89 0.39 2oqpA5 GLN 117 H -0.16 0.92 0.24 -0.55 8.47 8.92 2oqpA5 GLN 117 HA 0.18 -0.08 0.36 -0.75 4.36 4.07 2oqpA5 GLN 117 HB2 0.01 -0.07 0.13 -0.04 2.15 2.19 2oqpA5 GLN 117 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 2oqpA5 GLN 117 HG2 -0.08 -0.08 -0.08 -0.04 2.40 2.13 2oqpA5 GLN 117 HG3 -0.10 0.33 -0.05 -0.04 2.39 2.53 2oqpA5 GLN 117 HE21 -0.08 0.01 -0.08 -0.04 6.97 6.78 2oqpA5 GLN 117 HE22 -0.08 -0.05 -0.05 -0.04 7.69 7.47 2oqpA5 LYS 118 H -0.15 0.17 -1.13 -0.55 8.42 6.76 2oqpA5 LYS 118 HA -0.08 0.07 0.72 -0.75 4.32 4.28 2oqpA5 LYS 118 HB2 -0.14 0.05 0.14 -0.04 1.87 1.88 2oqpA5 LYS 118 HB3 -0.09 -0.08 0.02 -0.04 1.79 1.60 2oqpA5 LYS 118 HG2 -0.08 -0.03 -0.08 -0.04 1.46 1.24 2oqpA5 LYS 118 HG3 -0.09 -0.01 -0.24 -0.04 1.46 1.08 2oqpA5 LYS 118 HD2 -0.05 -0.04 -0.08 -0.04 1.69 1.47 2oqpA5 LYS 118 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.54 2oqpA5 LYS 118 HE2 -0.05 0.02 -0.03 -0.04 2.99 2.88 2oqpA5 LYS 118 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2oqpA5 MET 119 H -0.20 0.63 0.24 -0.55 8.47 8.60 2oqpA5 MET 119 HA -0.06 0.12 0.72 -0.75 4.52 4.54 2oqpA5 MET 119 HB2 -0.19 -0.01 0.19 -0.04 2.15 2.09 2oqpA5 MET 119 HB3 -0.51 0.02 0.26 -0.04 2.03 1.76 2oqpA5 MET 119 HG2 -0.51 -0.14 -0.05 -0.04 2.63 1.89 2oqpA5 MET 119 HG3 -0.09 0.01 -0.21 -0.04 2.56 2.23 2oqpA5 MET 119 HE3 0.27 -0.02 -0.01 -0.04 2.10 2.30 2oqpA5 ILE 120 H -0.49 0.22 0.26 -0.55 8.25 7.69 2oqpA5 ILE 120 HA -0.13 -0.02 0.36 -0.75 4.18 3.64 2oqpA5 ILE 120 HB -0.30 0.07 0.33 -0.04 1.89 1.95 2oqpA5 ILE 120 HG12 -0.43 0.03 0.06 -0.04 1.49 1.11 2oqpA5 ILE 120 HG13 -0.64 -0.01 0.05 -0.04 1.21 0.58 2oqpA5 ILE 120 HG23 -0.07 -0.02 -0.15 -0.04 0.93 0.65 2oqpA5 ILE 120 HD13 -1.69 0.00 0.07 -0.04 0.88 -0.78 2oqpA5 HIS 121 H 0.01 0.84 -0.22 -0.55 8.41 8.49 2oqpA5 HIS 121 HA -0.00 -0.08 0.28 -0.75 4.63 4.07 2oqpA5 HIS 121 HB2 -0.07 -0.02 -0.01 -0.04 3.26 3.12 2oqpA5 HIS 121 HB3 -0.03 0.13 -0.09 -0.04 3.20 3.16 2oqpA5 HIS 121 HD2 -0.00 -0.12 -0.06 -0.04 6.97 6.74 2oqpA5 HIS 121 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 2oqpA5 GLN 122 H 0.10 0.39 -0.32 -0.55 8.47 8.09 2oqpA5 GLN 122 HA 0.09 -0.09 0.31 -0.75 4.36 3.92 2oqpA5 GLN 122 HB2 0.11 0.02 0.06 -0.04 2.15 2.29 2oqpA5 GLN 122 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 2oqpA5 GLN 122 HG2 0.02 0.17 0.44 -0.04 2.40 3.00 2oqpA5 GLN 122 HG3 0.03 -0.15 0.15 -0.04 2.39 2.37 2oqpA5 GLN 122 HE21 0.01 -0.07 0.07 -0.04 6.97 6.93 2oqpA5 GLN 122 HE22 -0.01 -0.08 0.06 -0.04 7.69 7.62 2oqpA5 HIS 123 H 0.24 0.58 -0.34 -0.55 8.41 8.34 2oqpA5 HIS 123 HA 0.07 -0.08 0.29 -0.75 4.63 4.15 2oqpA5 HIS 123 HB2 0.29 0.00 0.17 -0.04 3.26 3.69 2oqpA5 HIS 123 HB3 0.07 -0.03 0.03 -0.04 3.20 3.23 2oqpA5 HIS 123 HD2 -0.20 -0.01 -0.12 -0.04 6.97 6.60 2oqpA5 HIS 123 HE1 -0.32 -0.04 -0.00 -0.04 7.75 7.35 2oqpA5 LEU 124 H 0.12 0.79 -0.26 -0.55 8.37 8.47 2oqpA5 LEU 124 HA 0.07 0.08 0.75 -0.75 4.35 4.50 2oqpA5 LEU 124 HB2 -0.03 0.06 0.14 -0.04 1.64 1.77 2oqpA5 LEU 124 HB3 0.02 -0.11 -0.05 -0.04 1.64 1.46 2oqpA5 LEU 124 HG -0.01 -0.13 -0.12 -0.04 1.64 1.34 2oqpA5 LEU 124 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.83 2oqpA5 LEU 124 HD23 0.05 0.11 -0.23 -0.04 0.89 0.77 2oqpA5 SER 125 H 0.13 0.30 0.02 -0.55 8.46 8.37 2oqpA5 SER 125 HA 0.12 -0.08 0.27 -0.75 4.49 4.04 2oqpA5 SER 125 HB2 0.05 0.37 -0.25 -0.04 3.95 4.08 2oqpA5 SER 125 HB3 0.03 0.02 0.22 -0.04 3.93 4.16 2oqpA5 SER 126 H 0.11 -0.00 -0.08 -0.55 8.46 7.94 2oqpA5 SER 126 HA 0.05 -0.09 0.27 -0.75 4.49 3.97 2oqpA5 SER 126 HB2 0.03 0.13 -0.03 -0.04 3.95 4.04 2oqpA5 SER 126 HB3 0.03 -0.02 0.03 -0.04 3.93 3.92 2oqpA5 ARG 127 H 0.03 0.11 -0.07 -0.55 8.46 7.98 2oqpA5 ARG 127 HA 0.01 0.07 0.48 -0.75 4.34 4.15 2oqpA5 ARG 127 HB2 0.01 0.37 -0.27 -0.04 1.90 1.96 2oqpA5 ARG 127 HB3 0.02 -0.01 -0.12 -0.04 1.80 1.65 2oqpA5 ARG 127 HG2 -0.02 -0.13 0.16 -0.04 1.67 1.64 2oqpA5 ARG 127 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 2oqpA5 ARG 127 HD2 -0.02 0.06 -0.12 -0.04 3.22 3.10 2oqpA5 ARG 127 HD3 -0.02 -0.14 -0.32 -0.04 3.22 2.70 2oqpA5 THR 128 H 0.01 0.32 0.19 -0.55 8.28 8.25 2oqpA5 THR 128 HA 0.06 0.05 0.65 -0.75 4.39 4.40 2oqpA5 THR 128 HB 0.04 -0.06 -0.03 -0.04 4.32 4.23 2oqpA5 THR 128 HG23 0.03 0.01 -0.03 -0.04 1.22 1.18 2oqpA5 HIS 129 H 0.14 0.17 0.16 -0.55 8.41 8.33 2oqpA5 HIS 129 HA 0.02 0.20 1.02 -0.75 4.63 5.11 2oqpA5 HIS 129 HB2 0.04 -0.02 0.01 -0.04 3.26 3.26 2oqpA5 HIS 129 HB3 0.02 -0.00 0.05 -0.04 3.20 3.23 2oqpA5 HIS 129 HD2 0.01 -0.08 0.13 -0.04 6.97 6.98 2oqpA5 HIS 129 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2oqpA5 GLY 130 H 0.20 0.19 0.12 -0.55 8.43 8.39 2oqpA5 GLY 130 HA2 0.03 0.03 0.47 -0.51 4.01 4.03 2oqpA5 GLY 130 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 2oqpA5 SER 131 H -0.01 0.25 0.17 -0.55 8.46 8.33 2oqpA5 SER 131 HA -0.05 0.05 0.48 -0.75 4.49 4.21 2oqpA5 SER 131 HB2 -0.09 0.03 -0.04 -0.04 3.95 3.82 2oqpA5 SER 131 HB3 -0.17 0.12 -0.07 -0.04 3.93 3.77 2oqpA5 GLU 132 H -0.02 0.00 0.07 -0.55 8.60 8.10 2oqpA5 GLU 132 HA -0.02 0.24 0.91 -0.75 4.29 4.67 2oqpA5 GLU 132 HB2 -0.01 0.01 -0.10 -0.04 2.09 1.96 2oqpA5 GLU 132 HB3 -0.01 -0.11 0.12 -0.04 1.99 1.95 2oqpA5 GLU 132 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 2oqpA5 GLU 132 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2oqpA5 ASP 133 H -0.01 0.01 0.16 -0.55 8.40 8.01 2oqpA5 ASP 133 HA -0.01 0.18 0.60 -0.75 4.63 4.64 2oqpA5 ASP 133 HB2 -0.01 0.02 0.10 -0.04 2.71 2.78 2oqpA5 ASP 133 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.74 2oqpA5 SER 134 H -0.02 0.00 0.01 -0.55 8.46 7.91 2oqpA5 SER 134 HA -0.02 0.31 0.68 -0.75 4.49 4.71 2oqpA5 SER 134 HB2 -0.01 0.03 -0.01 -0.04 3.95 3.92 2oqpA5 SER 134 HB3 -0.02 -0.03 0.08 -0.04 3.93 3.93