============================================================================= 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 -7.713 11.396 11.353 -99.200 -91.000 TYR 24 0.840 -6.000 -16.030 4.701 -99.200 -91.000 PHE 32 1.000 5.446 -10.216 -15.824 -99.200 -91.000 TRP 45 1.040 1.688 11.173 0.591 -99.200 -91.000 TRP6 45 1.020 -0.248 10.137 1.422 -99.200 -91.000 PHE 48 1.000 -2.020 4.667 -0.826 -99.200 -91.000 PHE 51 1.000 3.293 -0.113 -3.191 -99.200 -91.000 HIS 90 0.900 5.248 23.280 -10.396 -99.200 -91.000 TYR 100 0.840 8.984 3.131 -10.251 -99.200 -91.000 PHE 108 1.000 1.367 -4.674 -5.077 -99.200 -91.000 PHE 112 1.000 -0.248 -0.948 -0.558 -99.200 -91.000 HIS 121 0.900 3.694 5.207 11.392 -99.200 -91.000 HIS 123 0.900 1.098 13.006 4.912 -99.200 -91.000 HIS 129 0.900 -7.052 20.792 10.586 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqpA20 MET 1 HA -0.01 -0.08 0.22 -0.75 4.52 3.89 2oqpA20 MET 1 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 2oqpA20 MET 1 HB3 -0.02 -0.00 -0.05 -0.04 2.03 1.91 2oqpA20 MET 1 HG2 -0.03 -0.01 -0.01 -0.04 2.63 2.55 2oqpA20 MET 1 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.52 2oqpA20 MET 1 HE3 -0.02 -0.00 0.00 -0.04 2.10 2.03 2oqpA20 GLN 2 H -0.01 0.17 0.14 -0.55 8.47 8.23 2oqpA20 GLN 2 HA -0.01 0.22 0.88 -0.75 4.36 4.71 2oqpA20 GLN 2 HB2 -0.00 -0.01 -0.01 -0.04 2.15 2.08 2oqpA20 GLN 2 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.94 2oqpA20 GLN 2 HG2 -0.00 0.09 0.11 -0.04 2.40 2.56 2oqpA20 GLN 2 HG3 -0.00 0.05 -0.19 -0.04 2.39 2.21 2oqpA20 GLN 2 HE21 -0.00 0.02 -0.04 -0.04 6.97 6.91 2oqpA20 GLN 2 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2oqpA20 GLY 3 H -0.00 0.13 0.15 -0.55 8.43 8.16 2oqpA20 GLY 3 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 2oqpA20 GLY 3 HA3 0.00 0.17 0.79 -0.51 4.01 4.46 2oqpA20 GLN 4 H 0.01 0.17 0.04 -0.55 8.47 8.14 2oqpA20 GLN 4 HA 0.00 0.03 0.39 -0.75 4.36 4.03 2oqpA20 GLN 4 HB2 0.00 0.09 -0.42 -0.04 2.15 1.79 2oqpA20 GLN 4 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 2oqpA20 GLN 4 HG2 0.00 -0.07 -0.07 -0.04 2.40 2.22 2oqpA20 GLN 4 HG3 -0.00 0.08 0.11 -0.04 2.39 2.53 2oqpA20 GLN 4 HE21 -0.00 0.12 0.02 -0.04 6.97 7.06 2oqpA20 GLN 4 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2oqpA20 ASP 5 H 0.02 0.23 0.13 -0.55 8.40 8.23 2oqpA20 ASP 5 HA 0.03 0.28 0.97 -0.75 4.63 5.16 2oqpA20 ASP 5 HB2 0.05 0.05 -0.02 -0.04 2.71 2.75 2oqpA20 ASP 5 HB3 0.10 -0.29 0.08 -0.04 2.70 2.55 2oqpA20 ARG 6 H -0.00 0.25 0.15 -0.55 8.46 8.30 2oqpA20 ARG 6 HA -0.03 0.09 0.32 -0.75 4.34 3.96 2oqpA20 ARG 6 HB2 -0.11 -0.02 0.16 -0.04 1.90 1.89 2oqpA20 ARG 6 HB3 -0.19 0.08 -0.03 -0.04 1.80 1.62 2oqpA20 ARG 6 HG2 -0.06 0.05 0.04 -0.04 1.67 1.67 2oqpA20 ARG 6 HG3 -0.04 -0.00 0.06 -0.04 1.67 1.66 2oqpA20 ARG 6 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2oqpA20 ARG 6 HD3 -0.04 0.00 0.06 -0.04 3.22 3.21 2oqpA20 HIS 7 H 0.06 -0.03 -0.48 -0.55 8.41 7.42 2oqpA20 HIS 7 HA 0.03 0.18 0.52 -0.75 4.63 4.60 2oqpA20 HIS 7 HB2 0.03 -0.10 0.12 -0.04 3.26 3.28 2oqpA20 HIS 7 HB3 0.05 0.10 0.01 -0.04 3.20 3.32 2oqpA20 HIS 7 HD2 0.03 -0.03 0.06 -0.04 6.97 6.98 2oqpA20 HIS 7 HE1 0.04 0.02 -0.00 -0.04 7.75 7.77 2oqpA20 MET 8 H 0.13 0.05 0.02 -0.55 8.47 8.12 2oqpA20 MET 8 HA 0.04 0.08 0.34 -0.75 4.52 4.23 2oqpA20 MET 8 HB2 0.04 -0.09 0.18 -0.04 2.15 2.24 2oqpA20 MET 8 HB3 0.00 0.04 -0.03 -0.04 2.03 2.00 2oqpA20 MET 8 HG2 -0.03 0.03 -0.01 -0.04 2.63 2.58 2oqpA20 MET 8 HG3 0.02 0.03 0.05 -0.04 2.56 2.63 2oqpA20 MET 8 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.94 2oqpA20 ILE 9 H 0.02 0.49 -0.25 -0.55 8.25 7.96 2oqpA20 ILE 9 HA -0.01 -0.04 0.30 -0.75 4.18 3.67 2oqpA20 ILE 9 HB -0.00 0.18 0.00 -0.04 1.89 2.03 2oqpA20 ILE 9 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.42 2oqpA20 ILE 9 HG13 0.00 -0.09 0.01 -0.04 1.21 1.08 2oqpA20 ILE 9 HG23 -0.00 -0.01 -0.07 -0.04 0.93 0.81 2oqpA20 ILE 9 HD13 -0.01 -0.03 -0.34 -0.04 0.88 0.47 2oqpA20 ARG 10 H 0.03 0.56 -0.33 -0.55 8.46 8.17 2oqpA20 ARG 10 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 2oqpA20 ARG 10 HB2 0.05 0.01 0.22 -0.04 1.90 2.14 2oqpA20 ARG 10 HB3 0.08 -0.00 0.19 -0.04 1.80 2.02 2oqpA20 ARG 10 HG2 0.08 -0.01 -0.04 -0.04 1.67 1.65 2oqpA20 ARG 10 HG3 0.08 -0.01 0.03 -0.04 1.67 1.73 2oqpA20 ARG 10 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.24 2oqpA20 ARG 10 HD3 0.07 -0.05 -0.13 -0.04 3.22 3.08 2oqpA20 MET 11 H 0.03 0.26 0.00 -0.55 8.47 8.21 2oqpA20 MET 11 HA -0.02 0.10 0.55 -0.75 4.52 4.41 2oqpA20 MET 11 HB2 -0.07 -0.00 -0.01 -0.04 2.15 2.03 2oqpA20 MET 11 HB3 -0.00 0.01 0.03 -0.04 2.03 2.03 2oqpA20 MET 11 HG2 0.00 0.06 0.19 -0.04 2.63 2.84 2oqpA20 MET 11 HG3 -0.07 0.00 -0.07 -0.04 2.56 2.38 2oqpA20 MET 11 HE3 -0.36 -0.01 -0.04 -0.04 2.10 1.65 2oqpA20 ARG 12 H -0.03 1.07 0.01 -0.55 8.46 8.97 2oqpA20 ARG 12 HA -0.08 0.01 0.32 -0.75 4.34 3.83 2oqpA20 ARG 12 HB2 -0.03 0.02 -0.33 -0.04 1.90 1.52 2oqpA20 ARG 12 HB3 -0.03 0.01 -0.11 -0.04 1.80 1.63 2oqpA20 ARG 12 HG2 -0.07 0.00 -0.02 -0.04 1.67 1.54 2oqpA20 ARG 12 HG3 -0.06 -0.04 -0.12 -0.04 1.67 1.42 2oqpA20 ARG 12 HD2 -0.03 -0.03 -0.13 -0.04 3.22 3.00 2oqpA20 ARG 12 HD3 -0.03 -0.00 -0.11 -0.04 3.22 3.04 2oqpA20 GLN 13 H -0.02 1.11 -0.05 -0.55 8.47 8.97 2oqpA20 GLN 13 HA -0.02 -0.03 0.45 -0.75 4.36 4.01 2oqpA20 GLN 13 HB2 0.00 -0.08 0.08 -0.04 2.15 2.11 2oqpA20 GLN 13 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 2oqpA20 GLN 13 HG2 0.01 0.36 0.16 -0.04 2.40 2.89 2oqpA20 GLN 13 HG3 0.01 -0.00 -0.29 -0.04 2.39 2.06 2oqpA20 GLN 13 HE21 0.03 0.02 -0.03 -0.04 6.97 6.95 2oqpA20 GLN 13 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2oqpA20 LEU 14 H -0.03 0.27 -0.56 -0.55 8.37 7.50 2oqpA20 LEU 14 HA -0.04 0.05 0.41 -0.75 4.35 4.02 2oqpA20 LEU 14 HB2 -0.05 0.08 0.32 -0.04 1.64 1.94 2oqpA20 LEU 14 HB3 -0.16 -0.07 0.00 -0.04 1.64 1.38 2oqpA20 LEU 14 HG 0.09 -0.05 0.01 -0.04 1.64 1.65 2oqpA20 LEU 14 HD13 0.07 0.00 -0.04 -0.04 0.93 0.92 2oqpA20 LEU 14 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.89 2oqpA20 ILE 15 H -0.11 0.59 -0.04 -0.55 8.25 8.14 2oqpA20 ILE 15 HA -0.19 0.01 0.50 -0.75 4.18 3.75 2oqpA20 ILE 15 HB -0.12 0.11 0.08 -0.04 1.89 1.93 2oqpA20 ILE 15 HG12 -0.16 -0.04 -0.08 -0.04 1.49 1.17 2oqpA20 ILE 15 HG13 -0.23 -0.04 -0.08 -0.04 1.21 0.82 2oqpA20 ILE 15 HG23 -0.11 -0.03 -0.02 -0.04 0.93 0.73 2oqpA20 ILE 15 HD13 -0.14 0.03 -0.08 -0.04 0.88 0.64 2oqpA20 ASP 16 H -0.07 0.43 -0.30 -0.55 8.40 7.91 2oqpA20 ASP 16 HA -0.05 0.02 0.37 -0.75 4.63 4.22 2oqpA20 ASP 16 HB2 -0.04 0.25 0.20 -0.04 2.71 3.09 2oqpA20 ASP 16 HB3 -0.02 0.03 0.09 -0.04 2.70 2.76 2oqpA20 ILE 17 H -0.03 0.90 0.02 -0.55 8.25 8.59 2oqpA20 ILE 17 HA 0.01 -0.02 0.35 -0.75 4.18 3.76 2oqpA20 ILE 17 HB 0.03 -0.10 0.09 -0.04 1.89 1.87 2oqpA20 ILE 17 HG12 0.01 -0.01 0.06 -0.04 1.49 1.51 2oqpA20 ILE 17 HG13 -0.03 0.03 0.25 -0.04 1.21 1.41 2oqpA20 ILE 17 HG23 0.02 -0.03 0.04 -0.04 0.93 0.92 2oqpA20 ILE 17 HD13 0.03 -0.04 0.03 -0.04 0.88 0.86 2oqpA20 VAL 18 H -0.06 0.51 -0.36 -0.55 8.24 7.77 2oqpA20 VAL 18 HA -0.00 0.01 0.36 -0.75 4.13 3.74 2oqpA20 VAL 18 HB -0.14 0.10 0.23 -0.04 2.12 2.27 2oqpA20 VAL 18 HG13 -0.12 -0.04 -0.10 -0.04 0.97 0.67 2oqpA20 VAL 18 HG23 -0.26 -0.03 0.08 -0.04 0.95 0.69 2oqpA20 ASP 19 H -0.06 0.67 -0.03 -0.55 8.40 8.42 2oqpA20 ASP 19 HA -0.04 -0.04 0.38 -0.75 4.63 4.17 2oqpA20 ASP 19 HB2 -0.06 0.18 0.15 -0.04 2.71 2.94 2oqpA20 ASP 19 HB3 -0.06 -0.07 0.01 -0.04 2.70 2.54 2oqpA20 GLN 20 H -0.03 0.68 -0.31 -0.55 8.47 8.27 2oqpA20 GLN 20 HA -0.08 -0.04 0.33 -0.75 4.36 3.82 2oqpA20 GLN 20 HB2 0.00 0.20 0.08 -0.04 2.15 2.39 2oqpA20 GLN 20 HB3 0.06 0.03 -0.01 -0.04 2.02 2.06 2oqpA20 GLN 20 HG2 0.07 -0.04 -0.05 -0.04 2.40 2.35 2oqpA20 GLN 20 HG3 0.01 -0.05 0.06 -0.04 2.39 2.36 2oqpA20 GLN 20 HE21 0.03 -0.02 -0.04 -0.04 6.97 6.90 2oqpA20 GLN 20 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 2oqpA20 LEU 21 H 0.03 0.62 -0.35 -0.55 8.37 8.13 2oqpA20 LEU 21 HA 0.23 0.05 0.69 -0.75 4.35 4.56 2oqpA20 LEU 21 HB2 0.11 -0.10 0.07 -0.04 1.64 1.68 2oqpA20 LEU 21 HB3 0.08 0.14 0.10 -0.04 1.64 1.92 2oqpA20 LEU 21 HG 0.08 0.09 -0.13 -0.04 1.64 1.63 2oqpA20 LEU 21 HD13 0.11 -0.04 -0.17 -0.04 0.93 0.79 2oqpA20 LEU 21 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.90 2oqpA20 LYS 22 H 0.02 0.66 0.15 -0.55 8.42 8.69 2oqpA20 LYS 22 HA 0.05 0.00 0.43 -0.75 4.32 4.05 2oqpA20 LYS 22 HB2 0.00 0.11 0.04 -0.04 1.87 1.98 2oqpA20 LYS 22 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 2oqpA20 LYS 22 HG2 0.02 -0.08 0.12 -0.04 1.46 1.48 2oqpA20 LYS 22 HG3 0.04 -0.02 0.05 -0.04 1.46 1.49 2oqpA20 LYS 22 HD2 0.01 0.19 0.15 -0.04 1.69 2.00 2oqpA20 LYS 22 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2oqpA20 LYS 22 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2oqpA20 LYS 22 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2oqpA20 ASN 23 H -0.08 0.90 -0.16 -0.55 8.53 8.64 2oqpA20 ASN 23 HA -0.10 0.00 0.38 -0.75 4.76 4.28 2oqpA20 ASN 23 HB2 -0.26 0.21 0.08 -0.04 2.88 2.86 2oqpA20 ASN 23 HB3 -0.48 -0.05 -0.03 -0.04 2.79 2.18 2oqpA20 ASN 23 HD21 -0.17 -0.03 0.09 -0.04 7.03 6.88 2oqpA20 ASN 23 HD22 -0.10 -0.03 0.02 -0.04 7.74 7.60 2oqpA20 TYR 24 H 0.04 0.39 -1.05 -0.55 8.29 7.12 2oqpA20 TYR 24 HA 0.01 0.12 0.85 -0.75 4.56 4.79 2oqpA20 TYR 24 HB2 0.01 0.29 0.12 -0.04 3.06 3.43 2oqpA20 TYR 24 HB3 0.01 -0.16 0.22 -0.04 2.98 3.01 2oqpA20 TYR 24 HD2 0.01 0.05 0.09 -0.04 7.15 7.25 2oqpA20 TYR 24 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2oqpA20 VAL 25 H 0.05 0.54 -0.26 -0.55 8.24 8.02 2oqpA20 VAL 25 HA 0.07 0.04 0.34 -0.75 4.13 3.82 2oqpA20 VAL 25 HB 0.03 0.02 0.12 -0.04 2.12 2.24 2oqpA20 VAL 25 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 2oqpA20 VAL 25 HG23 0.04 -0.03 0.17 -0.04 0.95 1.08 2oqpA20 ASN 26 H 0.07 0.11 -0.51 -0.55 8.53 7.66 2oqpA20 ASN 26 HA 0.03 0.07 0.34 -0.75 4.76 4.45 2oqpA20 ASN 26 HB2 0.05 0.02 0.08 -0.04 2.88 2.99 2oqpA20 ASN 26 HB3 0.09 -0.01 -0.00 -0.04 2.79 2.83 2oqpA20 ASN 26 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.98 2oqpA20 ASN 26 HD22 0.03 -0.02 -0.04 -0.04 7.74 7.67 2oqpA20 ASP 27 H 0.09 1.01 -0.38 -0.55 8.40 8.57 2oqpA20 ASP 27 HA 0.01 0.14 0.95 -0.75 4.63 4.98 2oqpA20 ASP 27 HB2 0.01 0.28 0.19 -0.04 2.71 3.14 2oqpA20 ASP 27 HB3 -0.02 -0.24 0.13 -0.04 2.70 2.52 2oqpA20 LEU 28 H 0.03 0.61 -0.20 -0.55 8.37 8.27 2oqpA20 LEU 28 HA 0.03 0.14 1.08 -0.75 4.35 4.85 2oqpA20 LEU 28 HB2 0.04 0.17 0.24 -0.04 1.64 2.06 2oqpA20 LEU 28 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 2oqpA20 LEU 28 HG 0.08 0.08 -0.40 -0.04 1.64 1.36 2oqpA20 LEU 28 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 2oqpA20 LEU 28 HD23 0.07 0.04 -0.06 -0.04 0.89 0.89 2oqpA20 VAL 29 H 0.00 0.62 0.12 -0.55 8.24 8.43 2oqpA20 VAL 29 HA -0.02 0.18 0.74 -0.75 4.13 4.28 2oqpA20 VAL 29 HB -0.01 0.03 -0.66 -0.04 2.12 1.43 2oqpA20 VAL 29 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 2oqpA20 VAL 29 HG23 -0.03 0.01 -0.06 -0.04 0.95 0.83 2oqpA20 PRO 30 HA -0.04 0.01 0.63 -0.51 4.44 4.52 2oqpA20 PRO 30 HB2 -0.08 0.02 0.08 -0.04 2.28 2.27 2oqpA20 PRO 30 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.03 2oqpA20 PRO 30 HG2 -0.05 0.02 0.16 -0.04 2.03 2.11 2oqpA20 PRO 30 HG3 -0.03 0.03 0.14 -0.04 2.03 2.13 2oqpA20 PRO 30 HD2 -0.04 0.08 0.22 -0.04 3.68 3.89 2oqpA20 PRO 30 HD3 -0.02 0.33 0.36 -0.04 3.65 4.28 2oqpA20 GLU 31 H -0.08 0.24 0.30 -0.55 8.60 8.51 2oqpA20 GLU 31 HA -0.21 0.17 0.88 -0.75 4.29 4.37 2oqpA20 GLU 31 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.00 2oqpA20 GLU 31 HB3 -0.08 -0.00 -0.22 -0.04 1.99 1.65 2oqpA20 GLU 31 HG2 -0.08 0.00 0.03 -0.04 2.34 2.25 2oqpA20 GLU 31 HG3 -0.09 0.05 -0.42 -0.04 2.34 1.83 2oqpA20 PHE 32 H -0.11 0.12 0.09 -0.55 8.34 7.89 2oqpA20 PHE 32 HA -0.05 0.02 0.42 -0.75 4.62 4.26 2oqpA20 PHE 32 HB2 -0.04 0.00 0.21 -0.04 3.15 3.28 2oqpA20 PHE 32 HB3 -0.04 0.02 0.04 -0.04 3.06 3.04 2oqpA20 PHE 32 HD2 -0.02 0.02 -0.00 -0.04 7.28 7.23 2oqpA20 PHE 32 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.30 2oqpA20 PHE 32 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2oqpA20 LEU 33 H 0.03 0.40 0.41 -0.55 8.37 8.67 2oqpA20 LEU 33 HA -0.16 0.29 0.97 -0.75 4.35 4.70 2oqpA20 LEU 33 HB2 -0.26 0.08 0.06 -0.04 1.64 1.47 2oqpA20 LEU 33 HB3 -0.63 -0.05 -0.11 -0.04 1.64 0.81 2oqpA20 LEU 33 HG -0.79 -0.05 -0.12 -0.04 1.64 0.63 2oqpA20 LEU 33 HD13 -0.19 0.03 -0.24 -0.04 0.93 0.48 2oqpA20 LEU 33 HD23 -0.60 -0.08 -0.23 -0.04 0.89 -0.06 2oqpA20 PRO 34 HA -0.03 -0.03 0.44 -0.51 4.44 4.31 2oqpA20 PRO 34 HB2 -0.08 -0.02 -0.09 -0.04 2.28 2.05 2oqpA20 PRO 34 HB3 -0.03 -0.02 -0.06 -0.04 2.02 1.87 2oqpA20 PRO 34 HG2 -0.10 0.11 0.11 -0.04 2.03 2.11 2oqpA20 PRO 34 HG3 -0.06 0.04 0.02 -0.04 2.03 1.98 2oqpA20 PRO 34 HD2 -0.22 0.11 0.24 -0.04 3.68 3.76 2oqpA20 PRO 34 HD3 -0.10 0.25 0.22 -0.04 3.65 3.98 2oqpA20 ALA 35 H -0.06 0.21 0.05 -0.55 8.40 8.06 2oqpA20 ALA 35 HA -0.34 0.23 0.81 -0.75 4.34 4.29 2oqpA20 ALA 35 HB3 0.11 0.03 -0.06 -0.04 1.41 1.44 2oqpA20 PRO 36 HA -1.39 0.09 0.43 -0.51 4.44 3.06 2oqpA20 PRO 36 HB2 -0.21 -0.05 -0.19 -0.04 2.28 1.79 2oqpA20 PRO 36 HB3 -0.51 0.04 -0.05 -0.04 2.02 1.46 2oqpA20 PRO 36 HG2 -0.07 -0.01 -0.04 -0.04 2.03 1.88 2oqpA20 PRO 36 HG3 -0.49 0.11 0.00 -0.04 2.03 1.62 2oqpA20 PRO 36 HD2 -0.56 0.09 0.12 -0.04 3.68 3.28 2oqpA20 PRO 36 HD3 -1.01 0.24 0.07 -0.04 3.65 2.91 2oqpA20 GLU 37 H -0.14 0.24 0.03 -0.55 8.60 8.18 2oqpA20 GLU 37 HA 0.03 0.16 0.95 -0.75 4.29 4.67 2oqpA20 GLU 37 HB2 0.09 -0.01 0.03 -0.04 2.09 2.16 2oqpA20 GLU 37 HB3 0.12 0.05 -0.06 -0.04 1.99 2.05 2oqpA20 GLU 37 HG2 0.42 0.00 0.23 -0.04 2.34 2.96 2oqpA20 GLU 37 HG3 0.15 0.01 0.06 -0.04 2.34 2.52 2oqpA20 ASP 38 H 0.05 0.15 0.00 -0.55 8.40 8.06 2oqpA20 ASP 38 HA 0.05 0.00 0.35 -0.75 4.63 4.27 2oqpA20 ASP 38 HB2 0.07 0.11 -0.32 -0.04 2.71 2.53 2oqpA20 ASP 38 HB3 0.06 -0.01 0.10 -0.04 2.70 2.80 2oqpA20 VAL 39 H 0.05 0.13 0.03 -0.55 8.24 7.89 2oqpA20 VAL 39 HA 0.09 0.23 0.83 -0.75 4.13 4.52 2oqpA20 VAL 39 HB 0.07 -0.14 -0.19 -0.04 2.12 1.81 2oqpA20 VAL 39 HG13 0.06 0.06 -0.25 -0.04 0.97 0.79 2oqpA20 VAL 39 HG23 0.05 0.01 -0.03 -0.04 0.95 0.95 2oqpA20 GLU 40 H 0.07 0.16 0.12 -0.55 8.60 8.41 2oqpA20 GLU 40 HA 0.05 0.17 0.33 -0.75 4.29 4.08 2oqpA20 GLU 40 HB2 0.06 0.17 0.09 -0.04 2.09 2.36 2oqpA20 GLU 40 HB3 0.07 -0.06 -0.07 -0.04 1.99 1.89 2oqpA20 GLU 40 HG2 0.06 -0.22 0.01 -0.04 2.34 2.15 2oqpA20 GLU 40 HG3 0.04 0.02 0.15 -0.04 2.34 2.51 2oqpA20 THR 41 H 0.04 0.20 0.16 -0.55 8.28 8.13 2oqpA20 THR 41 HA 0.03 0.15 0.42 -0.75 4.39 4.24 2oqpA20 THR 41 HB 0.04 -0.03 0.15 -0.04 4.32 4.44 2oqpA20 THR 41 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 2oqpA20 ASN 42 H 0.08 -0.00 -0.54 -0.55 8.53 7.52 2oqpA20 ASN 42 HA 0.22 0.29 0.89 -0.75 4.76 5.40 2oqpA20 ASN 42 HB2 0.09 -0.05 -0.00 -0.04 2.88 2.88 2oqpA20 ASN 42 HB3 0.13 0.03 0.15 -0.04 2.79 3.05 2oqpA20 ASN 42 HD21 0.07 -0.07 -0.08 -0.04 7.03 6.91 2oqpA20 ASN 42 HD22 0.07 0.07 -0.09 -0.04 7.74 7.75 2oqpA20 CYS 43 H 0.10 0.57 -0.32 -0.55 8.50 8.31 2oqpA20 CYS 43 HA 0.14 0.24 0.94 -0.75 4.58 5.14 2oqpA20 CYS 43 HB2 0.09 -0.08 -0.04 -0.04 2.97 2.91 2oqpA20 CYS 43 HB3 0.08 0.02 0.03 -0.04 2.97 3.06 2oqpA20 GLU 44 H 0.05 0.40 -0.01 -0.55 8.60 8.49 2oqpA20 GLU 44 HA 0.05 0.04 0.27 -0.75 4.29 3.90 2oqpA20 GLU 44 HB2 -0.22 0.01 0.03 -0.04 2.09 1.87 2oqpA20 GLU 44 HB3 -0.17 0.07 0.09 -0.04 1.99 1.94 2oqpA20 GLU 44 HG2 -0.03 0.01 0.06 -0.04 2.34 2.34 2oqpA20 GLU 44 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 2oqpA20 TRP 45 H 0.17 -0.04 -0.89 -0.55 7.97 6.67 2oqpA20 TRP 45 HA -0.01 0.08 0.47 -0.75 4.62 4.40 2oqpA20 TRP 45 HB2 -0.00 -0.07 -0.02 -0.04 3.23 3.09 2oqpA20 TRP 45 HB3 -0.02 0.30 0.01 -0.04 3.23 3.48 2oqpA20 TRP 45 HD1 -0.04 -0.01 -0.04 -0.04 7.22 7.09 2oqpA20 TRP 45 HE1 -0.47 0.06 -0.04 -0.04 10.20 9.71 2oqpA20 TRP 45 HE3 -0.26 0.06 0.02 -0.04 7.59 7.37 2oqpA20 TRP 45 HZ2 -1.32 0.06 -0.01 -0.04 7.44 6.12 2oqpA20 TRP 45 HZ3 -0.55 0.07 0.01 -0.04 7.13 6.61 2oqpA20 TRP 45 HH2 -0.31 0.05 0.01 -0.04 7.19 6.90 2oqpA20 SER 46 H 0.27 0.02 0.01 -0.55 8.46 8.21 2oqpA20 SER 46 HA 0.19 0.49 0.40 -0.75 4.49 4.82 2oqpA20 SER 46 HB2 0.14 -0.06 0.07 -0.04 3.95 4.05 2oqpA20 SER 46 HB3 0.14 -0.02 0.04 -0.04 3.93 4.05 2oqpA20 ALA 47 H 0.17 0.37 -0.86 -0.55 8.40 7.54 2oqpA20 ALA 47 HA 0.01 0.02 0.47 -0.75 4.34 4.09 2oqpA20 ALA 47 HB3 0.08 0.00 -0.10 -0.04 1.41 1.34 2oqpA20 PHE 48 H 0.37 0.62 -0.04 -0.55 8.34 8.74 2oqpA20 PHE 48 HA 0.34 -0.03 0.40 -0.75 4.62 4.57 2oqpA20 PHE 48 HB2 0.21 0.05 0.35 -0.04 3.15 3.72 2oqpA20 PHE 48 HB3 0.23 0.04 0.09 -0.04 3.06 3.38 2oqpA20 PHE 48 HD2 0.20 -0.01 -0.06 -0.04 7.28 7.37 2oqpA20 PHE 48 HE2 0.16 -0.04 -0.33 -0.04 7.38 7.12 2oqpA20 PHE 48 HZ 0.16 -0.01 -0.10 -0.04 7.32 7.34 2oqpA20 SER 49 H 0.21 0.37 -0.42 -0.55 8.46 8.07 2oqpA20 SER 49 HA 0.03 0.08 0.47 -0.75 4.49 4.32 2oqpA20 SER 49 HB2 0.05 -0.10 0.14 -0.04 3.95 4.00 2oqpA20 SER 49 HB3 0.12 0.14 0.16 -0.04 3.93 4.31 2oqpA20 CYS 50 H -0.05 0.59 -0.31 -0.55 8.50 8.18 2oqpA20 CYS 50 HA -0.12 -0.00 0.46 -0.75 4.58 4.16 2oqpA20 CYS 50 HB2 -0.56 0.17 0.12 -0.04 2.97 2.66 2oqpA20 CYS 50 HB3 -0.38 -0.03 -0.11 -0.04 2.97 2.41 2oqpA20 PHE 51 H -0.17 0.34 -0.20 -0.55 8.34 7.76 2oqpA20 PHE 51 HA 0.05 0.12 0.64 -0.75 4.62 4.68 2oqpA20 PHE 51 HB2 -0.88 0.19 0.14 -0.04 3.15 2.55 2oqpA20 PHE 51 HB3 -2.24 -0.04 0.13 -0.04 3.06 0.87 2oqpA20 PHE 51 HD2 -0.73 0.04 -0.01 -0.04 7.28 6.54 2oqpA20 PHE 51 HE2 -0.11 -0.04 -0.01 -0.04 7.38 7.18 2oqpA20 PHE 51 HZ -0.03 -0.03 -0.12 -0.04 7.32 7.10 2oqpA20 GLN 52 H -0.13 0.10 -0.48 -0.55 8.47 7.41 2oqpA20 GLN 52 HA -0.14 0.18 0.71 -0.75 4.36 4.36 2oqpA20 GLN 52 HB2 -0.12 0.02 0.21 -0.04 2.15 2.23 2oqpA20 GLN 52 HB3 -0.04 -0.05 0.06 -0.04 2.02 1.95 2oqpA20 GLN 52 HG2 -0.10 -0.05 0.10 -0.04 2.40 2.31 2oqpA20 GLN 52 HG3 -0.13 0.19 0.07 -0.04 2.39 2.47 2oqpA20 GLN 52 HE21 0.06 0.65 -0.42 -0.04 6.97 7.22 2oqpA20 GLN 52 HE22 0.05 -0.17 -0.15 -0.04 7.69 7.38 2oqpA20 LYS 53 H -0.05 0.59 0.12 -0.55 8.42 8.52 2oqpA20 LYS 53 HA -0.03 0.04 0.39 -0.75 4.32 3.97 2oqpA20 LYS 53 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.82 2oqpA20 LYS 53 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 2oqpA20 LYS 53 HG2 -0.06 0.09 0.17 -0.04 1.46 1.61 2oqpA20 LYS 53 HG3 -0.06 0.02 -0.19 -0.04 1.46 1.20 2oqpA20 LYS 53 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.60 2oqpA20 LYS 53 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 2oqpA20 LYS 53 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2oqpA20 LYS 53 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 2oqpA20 ALA 54 H -0.06 0.17 -0.44 -0.55 8.40 7.53 2oqpA20 ALA 54 HA -0.18 -0.04 0.37 -0.75 4.34 3.73 2oqpA20 ALA 54 HB3 -0.35 -0.00 0.04 -0.04 1.41 1.06 2oqpA20 GLN 55 H 0.00 0.17 -0.29 -0.55 8.47 7.80 2oqpA20 GLN 55 HA 0.02 -0.04 0.31 -0.75 4.36 3.90 2oqpA20 GLN 55 HB2 -0.03 0.13 -0.33 -0.04 2.15 1.88 2oqpA20 GLN 55 HB3 -0.05 0.17 0.26 -0.04 2.02 2.36 2oqpA20 GLN 55 HG2 -0.00 0.04 -0.12 -0.04 2.40 2.28 2oqpA20 GLN 55 HG3 0.00 -0.02 -0.02 -0.04 2.39 2.31 2oqpA20 GLN 55 HE21 -0.01 0.08 -0.13 -0.04 6.97 6.87 2oqpA20 GLN 55 HE22 -0.01 -0.09 -0.06 -0.04 7.69 7.49 2oqpA20 LEU 56 H 0.07 0.09 0.09 -0.55 8.37 8.07 2oqpA20 LEU 56 HA -0.04 0.17 0.71 -0.75 4.35 4.43 2oqpA20 LEU 56 HB2 0.22 0.02 -0.02 -0.04 1.64 1.81 2oqpA20 LEU 56 HB3 0.13 -0.03 0.05 -0.04 1.64 1.75 2oqpA20 LEU 56 HG 0.13 -0.04 -0.10 -0.04 1.64 1.59 2oqpA20 LEU 56 HD13 0.06 -0.02 -0.42 -0.04 0.93 0.51 2oqpA20 LEU 56 HD23 0.05 0.07 0.07 -0.04 0.89 1.03 2oqpA20 LYS 57 H -0.01 0.24 0.21 -0.55 8.42 8.30 2oqpA20 LYS 57 HA -0.00 0.15 0.96 -0.75 4.32 4.67 2oqpA20 LYS 57 HB2 -0.03 0.10 -0.11 -0.04 1.87 1.79 2oqpA20 LYS 57 HB3 -0.02 0.01 0.01 -0.04 1.79 1.74 2oqpA20 LYS 57 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 2oqpA20 LYS 57 HG3 -0.01 -0.08 0.10 -0.04 1.46 1.43 2oqpA20 LYS 57 HD2 -0.01 0.13 0.00 -0.04 1.69 1.77 2oqpA20 LYS 57 HD3 -0.02 0.04 -0.05 -0.04 1.68 1.61 2oqpA20 LYS 57 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.91 2oqpA20 LYS 57 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 2oqpA20 SER 58 H -0.00 0.12 0.17 -0.55 8.46 8.20 2oqpA20 SER 58 HA 0.01 0.32 0.82 -0.75 4.49 4.89 2oqpA20 SER 58 HB2 -0.01 0.05 0.20 -0.04 3.95 4.16 2oqpA20 SER 58 HB3 -0.02 -0.32 0.07 -0.04 3.93 3.62 2oqpA20 ALA 59 H -0.00 0.31 -0.40 -0.55 8.40 7.76 2oqpA20 ALA 59 HA -0.01 0.18 0.27 -0.75 4.34 4.03 2oqpA20 ALA 59 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.31 2oqpA20 ASN 60 H -0.01 -0.04 -0.59 -0.55 8.53 7.34 2oqpA20 ASN 60 HA -0.02 -0.03 0.19 -0.75 4.76 4.15 2oqpA20 ASN 60 HB2 -0.01 0.22 0.29 -0.04 2.88 3.34 2oqpA20 ASN 60 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.82 2oqpA20 ASN 60 HD21 -0.01 0.06 -0.08 -0.04 7.03 6.95 2oqpA20 ASN 60 HD22 -0.02 -0.01 -0.12 -0.04 7.74 7.55 2oqpA20 THR 61 H -0.02 -0.01 -0.27 -0.55 8.28 7.43 2oqpA20 THR 61 HA -0.01 0.21 0.33 -0.75 4.39 4.17 2oqpA20 THR 61 HB -0.01 0.00 0.03 -0.04 4.32 4.30 2oqpA20 THR 61 HG23 -0.00 0.07 0.01 -0.04 1.22 1.26 2oqpA20 GLY 62 H -0.03 -0.04 -0.42 -0.55 8.43 7.39 2oqpA20 GLY 62 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.72 2oqpA20 GLY 62 HA3 -0.02 0.30 0.60 -0.51 4.01 4.37 2oqpA20 ASN 63 H -0.04 0.20 -0.70 -0.55 8.53 7.46 2oqpA20 ASN 63 HA -0.04 0.15 0.34 -0.75 4.76 4.45 2oqpA20 ASN 63 HB2 -0.03 -0.01 0.05 -0.04 2.88 2.85 2oqpA20 ASN 63 HB3 -0.06 0.03 0.03 -0.04 2.79 2.75 2oqpA20 ASN 63 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.99 2oqpA20 ASN 63 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 2oqpA20 ASN 64 H -0.12 0.13 -0.07 -0.55 8.53 7.92 2oqpA20 ASN 64 HA -0.34 0.25 0.82 -0.75 4.76 4.73 2oqpA20 ASN 64 HB2 -0.37 0.06 0.23 -0.04 2.88 2.75 2oqpA20 ASN 64 HB3 -1.47 0.08 0.16 -0.04 2.79 1.52 2oqpA20 ASN 64 HD21 -0.37 0.08 -0.24 -0.04 7.03 6.46 2oqpA20 ASN 64 HD22 -0.03 0.06 -0.10 -0.04 7.74 7.62 2oqpA20 GLU 65 H -0.10 0.41 -0.82 -0.55 8.60 7.54 2oqpA20 GLU 65 HA -0.06 0.22 0.76 -0.75 4.29 4.45 2oqpA20 GLU 65 HB2 -0.05 -0.25 -0.05 -0.04 2.09 1.71 2oqpA20 GLU 65 HB3 -0.04 0.15 0.05 -0.04 1.99 2.11 2oqpA20 GLU 65 HG2 -0.03 0.08 0.06 -0.04 2.34 2.41 2oqpA20 GLU 65 HG3 -0.03 -0.30 -0.02 -0.04 2.34 1.95 2oqpA20 ARG 66 H -0.05 0.28 0.08 -0.55 8.46 8.21 2oqpA20 ARG 66 HA -0.03 0.11 0.36 -0.75 4.34 4.03 2oqpA20 ARG 66 HB2 -0.02 0.05 0.10 -0.04 1.90 2.00 2oqpA20 ARG 66 HB3 -0.03 0.03 0.15 -0.04 1.80 1.90 2oqpA20 ARG 66 HG2 -0.05 -0.09 -0.14 -0.04 1.67 1.35 2oqpA20 ARG 66 HG3 -0.03 0.03 -0.20 -0.04 1.67 1.43 2oqpA20 ARG 66 HD2 -0.04 0.09 0.09 -0.04 3.22 3.32 2oqpA20 ARG 66 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 2oqpA20 ILE 67 H -0.10 -0.02 -0.64 -0.55 8.25 6.94 2oqpA20 ILE 67 HA -0.03 0.17 0.52 -0.75 4.18 4.08 2oqpA20 ILE 67 HB -0.14 0.02 0.04 -0.04 1.89 1.77 2oqpA20 ILE 67 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 2oqpA20 ILE 67 HG13 -0.03 0.03 -0.01 -0.04 1.21 1.15 2oqpA20 ILE 67 HG23 -0.42 -0.02 -0.13 -0.04 0.93 0.32 2oqpA20 ILE 67 HD13 0.11 0.01 -0.15 -0.04 0.88 0.81 2oqpA20 ILE 68 H -0.10 0.21 -0.33 -0.55 8.25 7.48 2oqpA20 ILE 68 HA 0.04 0.06 0.37 -0.75 4.18 3.90 2oqpA20 ILE 68 HB -0.04 0.16 0.33 -0.04 1.89 2.31 2oqpA20 ILE 68 HG12 0.05 0.05 0.08 -0.04 1.49 1.62 2oqpA20 ILE 68 HG13 0.09 -0.08 0.10 -0.04 1.21 1.28 2oqpA20 ILE 68 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2oqpA20 ILE 68 HD13 0.01 -0.05 0.16 -0.04 0.88 0.96 2oqpA20 ASN 69 H -0.01 0.29 -0.66 -0.55 8.53 7.60 2oqpA20 ASN 69 HA 0.02 0.03 0.35 -0.75 4.76 4.40 2oqpA20 ASN 69 HB2 -0.00 -0.03 0.07 -0.04 2.88 2.87 2oqpA20 ASN 69 HB3 -0.00 0.30 0.00 -0.04 2.79 3.05 2oqpA20 ASN 69 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2oqpA20 ASN 69 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2oqpA20 VAL 70 H 0.02 0.88 -0.56 -0.55 8.24 8.03 2oqpA20 VAL 70 HA 0.02 0.06 0.55 -0.75 4.13 4.01 2oqpA20 VAL 70 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 2oqpA20 VAL 70 HG13 0.01 -0.08 0.11 -0.04 0.97 0.96 2oqpA20 VAL 70 HG23 0.05 -0.10 -0.07 -0.04 0.95 0.79 2oqpA20 SER 71 H 0.05 0.42 -0.11 -0.55 8.46 8.26 2oqpA20 SER 71 HA 0.05 0.09 0.60 -0.75 4.49 4.48 2oqpA20 SER 71 HB2 0.08 0.08 0.10 -0.04 3.95 4.16 2oqpA20 SER 71 HB3 0.07 -0.02 -0.09 -0.04 3.93 3.85 2oqpA20 ILE 72 H 0.05 0.45 0.01 -0.55 8.25 8.22 2oqpA20 ILE 72 HA 0.08 0.03 0.36 -0.75 4.18 3.90 2oqpA20 ILE 72 HB 0.03 -0.01 0.14 -0.04 1.89 2.01 2oqpA20 ILE 72 HG12 0.07 -0.07 0.02 -0.04 1.49 1.46 2oqpA20 ILE 72 HG13 0.05 0.15 -0.02 -0.04 1.21 1.36 2oqpA20 ILE 72 HG23 0.03 0.01 -0.08 -0.04 0.93 0.86 2oqpA20 ILE 72 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 2oqpA20 LYS 73 H 0.04 0.38 -0.17 -0.55 8.42 8.11 2oqpA20 LYS 73 HA 0.04 0.04 0.30 -0.75 4.32 3.94 2oqpA20 LYS 73 HB2 0.03 0.19 0.14 -0.04 1.87 2.19 2oqpA20 LYS 73 HB3 0.03 0.00 -0.07 -0.04 1.79 1.72 2oqpA20 LYS 73 HG2 0.03 0.02 0.06 -0.04 1.46 1.53 2oqpA20 LYS 73 HG3 0.02 -0.02 0.07 -0.04 1.46 1.49 2oqpA20 LYS 73 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 2oqpA20 LYS 73 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2oqpA20 LYS 73 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 2oqpA20 LYS 73 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 2oqpA20 LYS 74 H 0.05 0.13 -0.67 -0.55 8.42 7.38 2oqpA20 LYS 74 HA 0.06 0.05 0.41 -0.75 4.32 4.09 2oqpA20 LYS 74 HB2 0.05 0.08 0.18 -0.04 1.87 2.13 2oqpA20 LYS 74 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.75 2oqpA20 LYS 74 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 2oqpA20 LYS 74 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 2oqpA20 LYS 74 HD2 0.04 -0.09 -0.12 -0.04 1.69 1.48 2oqpA20 LYS 74 HD3 0.03 0.26 0.08 -0.04 1.68 2.01 2oqpA20 LYS 74 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 2oqpA20 LYS 74 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.91 2oqpA20 LEU 75 H 0.09 0.93 0.20 -0.55 8.37 9.04 2oqpA20 LEU 75 HA 0.23 -0.09 0.37 -0.75 4.35 4.10 2oqpA20 LEU 75 HB2 0.22 -0.13 0.09 -0.04 1.64 1.79 2oqpA20 LEU 75 HB3 0.13 0.06 0.11 -0.04 1.64 1.90 2oqpA20 LEU 75 HG 0.13 0.09 -0.03 -0.04 1.64 1.78 2oqpA20 LEU 75 HD13 0.28 -0.03 0.01 -0.04 0.93 1.15 2oqpA20 LEU 75 HD23 0.11 0.01 -0.03 -0.04 0.89 0.94 2oqpA20 LYS 76 H 0.07 0.58 -0.91 -0.55 8.42 7.60 2oqpA20 LYS 76 HA 0.00 0.06 0.60 -0.75 4.32 4.22 2oqpA20 LYS 76 HB2 0.04 0.09 -0.03 -0.04 1.87 1.92 2oqpA20 LYS 76 HB3 0.04 -0.03 0.19 -0.04 1.79 1.94 2oqpA20 LYS 76 HG2 0.00 0.07 0.06 -0.04 1.46 1.55 2oqpA20 LYS 76 HG3 0.01 -0.06 -0.00 -0.04 1.46 1.37 2oqpA20 LYS 76 HD2 0.02 -0.06 0.01 -0.04 1.69 1.63 2oqpA20 LYS 76 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2oqpA20 LYS 76 HE2 0.00 0.07 -0.02 -0.04 2.99 3.00 2oqpA20 LYS 76 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.84 2oqpA20 ARG 77 H 0.06 0.39 -0.41 -0.55 8.46 7.94 2oqpA20 ARG 77 HA 0.14 0.07 0.58 -0.75 4.34 4.37 2oqpA20 ARG 77 HB2 0.25 0.08 0.04 -0.04 1.90 2.23 2oqpA20 ARG 77 HB3 0.58 -0.08 -0.11 -0.04 1.80 2.15 2oqpA20 ARG 77 HG2 0.26 -0.09 -0.00 -0.04 1.67 1.80 2oqpA20 ARG 77 HG3 0.23 -0.10 0.13 -0.04 1.67 1.90 2oqpA20 ARG 77 HD2 0.12 0.25 0.02 -0.04 3.22 3.57 2oqpA20 ARG 77 HD3 0.12 -0.07 -0.00 -0.04 3.22 3.23 2oqpA20 LYS 78 H 0.22 0.12 0.18 -0.55 8.42 8.39 2oqpA20 LYS 78 HA 0.25 0.23 0.93 -0.75 4.32 4.97 2oqpA20 LYS 78 HB2 0.12 -0.07 0.09 -0.04 1.87 1.97 2oqpA20 LYS 78 HB3 0.11 0.09 0.00 -0.04 1.79 1.96 2oqpA20 LYS 78 HG2 0.10 0.12 -0.04 -0.04 1.46 1.60 2oqpA20 LYS 78 HG3 0.08 -0.01 -0.07 -0.04 1.46 1.42 2oqpA20 LYS 78 HD2 0.06 -0.01 -0.00 -0.04 1.69 1.70 2oqpA20 LYS 78 HD3 0.08 -0.00 0.01 -0.04 1.68 1.73 2oqpA20 LYS 78 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 2oqpA20 LYS 78 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.92 2oqpA20 PRO 79 HA 0.17 0.10 0.43 -0.51 4.44 4.63 2oqpA20 PRO 79 HB2 0.05 -0.11 -0.29 -0.04 2.28 1.89 2oqpA20 PRO 79 HB3 0.39 0.04 -0.02 -0.04 2.02 2.39 2oqpA20 PRO 79 HG2 0.15 -0.04 -0.09 -0.04 2.03 2.00 2oqpA20 PRO 79 HG3 0.34 0.11 -0.01 -0.04 2.03 2.43 2oqpA20 PRO 79 HD2 0.17 0.08 0.13 -0.04 3.68 4.02 2oqpA20 PRO 79 HD3 0.33 0.25 0.16 -0.04 3.65 4.34 2oqpA20 PRO 80 HA -0.10 0.18 0.52 -0.51 4.44 4.53 2oqpA20 PRO 80 HB2 -0.31 -0.03 0.10 -0.04 2.28 1.99 2oqpA20 PRO 80 HB3 -0.23 0.08 0.08 -0.04 2.02 1.90 2oqpA20 PRO 80 HG2 -1.11 -0.13 0.10 -0.04 2.03 0.85 2oqpA20 PRO 80 HG3 -1.18 0.10 0.06 -0.04 2.03 0.97 2oqpA20 PRO 80 HD2 -0.59 0.09 -0.01 -0.04 3.68 3.13 2oqpA20 PRO 80 HD3 -0.38 0.18 0.14 -0.04 3.65 3.55 2oqpA20 SER 81 H -0.35 -0.04 0.07 -0.55 8.46 7.59 2oqpA20 SER 81 HA -0.09 0.32 0.94 -0.75 4.49 4.90 2oqpA20 SER 81 HB2 -0.10 0.02 0.00 -0.04 3.95 3.83 2oqpA20 SER 81 HB3 -0.11 0.08 -0.06 -0.04 3.93 3.79 2oqpA20 THR 82 H -0.32 0.04 0.08 -0.55 8.28 7.54 2oqpA20 THR 82 HA -0.07 0.11 0.45 -0.75 4.39 4.12 2oqpA20 THR 82 HB -0.20 0.01 0.13 -0.04 4.32 4.21 2oqpA20 THR 82 HG23 -0.47 -0.01 0.05 -0.04 1.22 0.75 2oqpA20 ASN 83 H -0.02 0.85 -0.06 -0.55 8.53 8.75 2oqpA20 ASN 83 HA 0.13 0.03 0.27 -0.75 4.76 4.43 2oqpA20 ASN 83 HB2 0.05 0.02 -0.10 -0.04 2.88 2.81 2oqpA20 ASN 83 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 2oqpA20 ASN 83 HD21 0.06 -0.02 -0.06 -0.04 7.03 6.97 2oqpA20 ASN 83 HD22 0.07 0.01 -0.04 -0.04 7.74 7.74 2oqpA20 ALA 84 H 0.04 0.03 -0.04 -0.55 8.40 7.88 2oqpA20 ALA 84 HA 0.04 0.00 0.36 -0.75 4.34 3.99 2oqpA20 ALA 84 HB3 0.09 0.04 -0.06 -0.04 1.41 1.44 2oqpA20 GLY 85 H 0.04 0.26 -0.00 -0.55 8.43 8.18 2oqpA20 GLY 85 HA2 0.05 0.00 0.49 -0.51 4.01 4.04 2oqpA20 GLY 85 HA3 0.04 0.05 0.36 -0.51 4.01 3.94 2oqpA20 ARG 86 H 0.04 0.02 0.08 -0.55 8.46 8.04 2oqpA20 ARG 86 HA 0.02 -0.04 0.35 -0.75 4.34 3.92 2oqpA20 ARG 86 HB2 0.02 0.07 -0.43 -0.04 1.90 1.52 2oqpA20 ARG 86 HB3 0.01 0.00 0.06 -0.04 1.80 1.83 2oqpA20 ARG 86 HG2 0.01 -0.07 0.07 -0.04 1.67 1.63 2oqpA20 ARG 86 HG3 0.01 0.02 -0.00 -0.04 1.67 1.66 2oqpA20 ARG 86 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 2oqpA20 ARG 86 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 2oqpA20 ARG 87 H 0.01 -0.00 0.11 -0.55 8.46 8.02 2oqpA20 ARG 87 HA 0.01 -0.06 0.38 -0.75 4.34 3.92 2oqpA20 ARG 87 HB2 0.01 0.13 -0.41 -0.04 1.90 1.59 2oqpA20 ARG 87 HB3 0.02 0.15 0.14 -0.04 1.80 2.06 2oqpA20 ARG 87 HG2 0.01 -0.10 0.13 -0.04 1.67 1.67 2oqpA20 ARG 87 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 2oqpA20 ARG 87 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2oqpA20 ARG 87 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2oqpA20 GLN 88 H 0.02 0.04 0.12 -0.55 8.47 8.11 2oqpA20 GLN 88 HA 0.03 0.02 0.30 -0.75 4.36 3.95 2oqpA20 GLN 88 HB2 0.03 0.00 0.13 -0.04 2.15 2.27 2oqpA20 GLN 88 HB3 0.05 0.05 -0.09 -0.04 2.02 1.99 2oqpA20 GLN 88 HG2 0.04 -0.18 0.13 -0.04 2.40 2.35 2oqpA20 GLN 88 HG3 0.02 0.03 0.08 -0.04 2.39 2.48 2oqpA20 GLN 88 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 2oqpA20 GLN 88 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 2oqpA20 LYS 89 H 0.05 -0.06 0.18 -0.55 8.42 8.05 2oqpA20 LYS 89 HA 0.05 0.28 0.94 -0.75 4.32 4.84 2oqpA20 LYS 89 HB2 0.05 0.02 0.01 -0.04 1.87 1.92 2oqpA20 LYS 89 HB3 0.06 -0.06 -0.09 -0.04 1.79 1.66 2oqpA20 LYS 89 HG2 0.06 -0.04 -0.05 -0.04 1.46 1.38 2oqpA20 LYS 89 HG3 0.05 -0.04 0.06 -0.04 1.46 1.49 2oqpA20 LYS 89 HD2 0.04 0.04 -0.35 -0.04 1.69 1.38 2oqpA20 LYS 89 HD3 0.05 -0.03 -0.14 -0.04 1.68 1.52 2oqpA20 LYS 89 HE2 0.05 -0.20 0.00 -0.04 2.99 2.81 2oqpA20 LYS 89 HE3 0.04 0.14 0.08 -0.04 2.99 3.21 2oqpA20 HIS 90 H 0.09 0.04 0.14 -0.55 8.41 8.12 2oqpA20 HIS 90 HA 0.01 0.03 0.39 -0.75 4.63 4.31 2oqpA20 HIS 90 HB2 0.01 -0.05 -0.07 -0.04 3.26 3.11 2oqpA20 HIS 90 HB3 0.01 0.22 -0.08 -0.04 3.20 3.30 2oqpA20 HIS 90 HD2 0.00 -0.03 -0.02 -0.04 6.97 6.88 2oqpA20 HIS 90 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 2oqpA20 ARG 91 H 0.18 0.83 0.25 -0.55 8.46 9.17 2oqpA20 ARG 91 HA 0.23 0.01 0.35 -0.75 4.34 4.17 2oqpA20 ARG 91 HB2 0.08 -0.10 0.05 -0.04 1.90 1.88 2oqpA20 ARG 91 HB3 0.07 -0.02 -0.01 -0.04 1.80 1.80 2oqpA20 ARG 91 HG2 0.03 -0.02 0.11 -0.04 1.67 1.74 2oqpA20 ARG 91 HG3 0.02 0.18 0.16 -0.04 1.67 1.99 2oqpA20 ARG 91 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 2oqpA20 ARG 91 HD3 0.03 -0.02 0.03 -0.04 3.22 3.21 2oqpA20 LEU 92 H 0.07 0.02 -0.33 -0.55 8.37 7.58 2oqpA20 LEU 92 HA 0.03 0.27 0.69 -0.75 4.35 4.59 2oqpA20 LEU 92 HB2 0.06 -0.04 -0.01 -0.04 1.64 1.61 2oqpA20 LEU 92 HB3 0.04 -0.07 0.12 -0.04 1.64 1.70 2oqpA20 LEU 92 HG 0.06 0.26 -0.77 -0.04 1.64 1.15 2oqpA20 LEU 92 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 2oqpA20 LEU 92 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2oqpA20 THR 93 H 0.04 0.14 -0.02 -0.55 8.28 7.89 2oqpA20 THR 93 HA 0.03 0.20 0.82 -0.75 4.39 4.68 2oqpA20 THR 93 HB 0.01 0.05 -0.11 -0.04 4.32 4.23 2oqpA20 THR 93 HG23 0.02 -0.01 0.08 -0.04 1.22 1.27 2oqpA20 CYS 94 H 0.05 0.14 -0.17 -0.55 8.50 7.97 2oqpA20 CYS 94 HA 0.06 0.19 0.85 -0.75 4.58 4.93 2oqpA20 CYS 94 HB2 0.08 -0.13 -0.02 -0.04 2.97 2.86 2oqpA20 CYS 94 HB3 0.08 -0.03 0.03 -0.04 2.97 3.02 2oqpA20 PRO 95 HA 0.01 0.05 0.50 -0.51 4.44 4.50 2oqpA20 PRO 95 HB2 -0.12 0.10 0.01 -0.04 2.28 2.23 2oqpA20 PRO 95 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 2oqpA20 PRO 95 HG2 0.23 0.05 0.07 -0.04 2.03 2.34 2oqpA20 PRO 95 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 2oqpA20 PRO 95 HD2 0.12 -0.02 0.23 -0.04 3.68 3.97 2oqpA20 PRO 95 HD3 0.07 0.21 0.31 -0.04 3.65 4.19 2oqpA20 SER 96 H 0.01 0.08 0.13 -0.55 8.46 8.13 2oqpA20 SER 96 HA 0.12 0.26 0.70 -0.75 4.49 4.81 2oqpA20 SER 96 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2oqpA20 SER 96 HB3 0.05 0.06 -0.09 -0.04 3.93 3.91 2oqpA20 CYS 97 H 0.11 0.21 0.04 -0.55 8.50 8.31 2oqpA20 CYS 97 HA 0.31 0.03 0.23 -0.75 4.58 4.40 2oqpA20 CYS 97 HB2 0.03 0.01 0.15 -0.04 2.97 3.12 2oqpA20 CYS 97 HB3 0.00 0.06 -0.01 -0.04 2.97 2.98 2oqpA20 ASP 98 H 0.20 0.16 0.21 -0.55 8.40 8.43 2oqpA20 ASP 98 HA 0.03 0.10 0.40 -0.75 4.63 4.40 2oqpA20 ASP 98 HB2 0.00 0.01 -0.56 -0.04 2.71 2.13 2oqpA20 ASP 98 HB3 -0.05 -0.04 -0.09 -0.04 2.70 2.47 2oqpA20 SER 99 H -0.32 0.34 0.14 -0.55 8.46 8.08 2oqpA20 SER 99 HA -0.20 0.17 0.75 -0.75 4.49 4.45 2oqpA20 SER 99 HB2 -0.27 -0.05 0.16 -0.04 3.95 3.75 2oqpA20 SER 99 HB3 -0.53 0.01 0.27 -0.04 3.93 3.64 2oqpA20 TYR 100 H -0.05 0.50 0.06 -0.55 8.29 8.25 2oqpA20 TYR 100 HA -0.01 0.10 0.47 -0.75 4.56 4.36 2oqpA20 TYR 100 HB2 -0.03 -0.05 -0.29 -0.04 3.06 2.65 2oqpA20 TYR 100 HB3 -0.02 0.14 0.12 -0.04 2.98 3.18 2oqpA20 TYR 100 HD2 -0.02 -0.07 -0.09 -0.04 7.15 6.93 2oqpA20 TYR 100 HE2 -0.01 0.05 -0.32 -0.04 6.85 6.53 2oqpA20 GLU 101 H 0.16 0.30 0.12 -0.55 8.60 8.63 2oqpA20 GLU 101 HA 0.03 0.14 1.01 -0.75 4.29 4.71 2oqpA20 GLU 101 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.05 2oqpA20 GLU 101 HB3 0.06 -0.04 0.08 -0.04 1.99 2.06 2oqpA20 GLU 101 HG2 0.06 0.23 -0.16 -0.04 2.34 2.43 2oqpA20 GLU 101 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 2oqpA20 LYS 102 H -0.01 0.07 0.08 -0.55 8.42 8.02 2oqpA20 LYS 102 HA 0.04 0.12 0.28 -0.75 4.32 4.01 2oqpA20 LYS 102 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 2oqpA20 LYS 102 HB3 0.29 -0.00 -0.02 -0.04 1.79 2.02 2oqpA20 LYS 102 HG2 -0.10 -0.02 -0.10 -0.04 1.46 1.20 2oqpA20 LYS 102 HG3 0.02 0.06 -0.42 -0.04 1.46 1.08 2oqpA20 LYS 102 HD2 -0.13 -0.04 0.02 -0.04 1.69 1.49 2oqpA20 LYS 102 HD3 -0.14 0.04 -0.08 -0.04 1.68 1.46 2oqpA20 LYS 102 HE2 -0.01 0.03 -0.28 -0.04 2.99 2.70 2oqpA20 LYS 102 HE3 0.01 -0.16 -0.31 -0.04 2.99 2.49 2oqpA20 LYS 103 H 0.07 0.72 0.44 -0.55 8.42 9.09 2oqpA20 LYS 103 HA 0.09 0.10 0.75 -0.75 4.32 4.50 2oqpA20 LYS 103 HB2 0.12 0.02 0.01 -0.04 1.87 1.98 2oqpA20 LYS 103 HB3 0.13 -0.09 0.08 -0.04 1.79 1.87 2oqpA20 LYS 103 HG2 0.08 0.28 0.08 -0.04 1.46 1.86 2oqpA20 LYS 103 HG3 0.07 0.05 -0.09 -0.04 1.46 1.45 2oqpA20 LYS 103 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.65 2oqpA20 LYS 103 HD3 0.08 -0.08 0.05 -0.04 1.68 1.69 2oqpA20 LYS 103 HE2 0.06 -0.07 0.02 -0.04 2.99 2.96 2oqpA20 LYS 103 HE3 0.06 0.09 0.02 -0.04 2.99 3.12 2oqpA20 PRO 104 HA 0.01 0.26 0.57 -0.51 4.44 4.78 2oqpA20 PRO 104 HB2 0.05 -0.12 0.09 -0.04 2.28 2.26 2oqpA20 PRO 104 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2oqpA20 PRO 104 HG2 0.06 -0.09 0.04 -0.04 2.03 2.00 2oqpA20 PRO 104 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 2oqpA20 PRO 104 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 2oqpA20 PRO 104 HD3 0.07 0.21 0.21 -0.04 3.65 4.09 2oqpA20 PRO 105 HA 0.20 0.20 0.54 -0.51 4.44 4.87 2oqpA20 PRO 105 HB2 0.09 0.03 -0.02 -0.04 2.28 2.34 2oqpA20 PRO 105 HB3 0.04 0.14 0.10 -0.04 2.02 2.26 2oqpA20 PRO 105 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 2oqpA20 PRO 105 HG3 0.00 0.30 -0.14 -0.04 2.03 2.15 2oqpA20 PRO 105 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 2oqpA20 PRO 105 HD3 -0.01 0.15 0.31 -0.04 3.65 4.07 2oqpA20 LYS 106 H 0.07 0.21 0.05 -0.55 8.42 8.20 2oqpA20 LYS 106 HA 0.07 0.09 0.35 -0.75 4.32 4.07 2oqpA20 LYS 106 HB2 0.04 0.05 0.00 -0.04 1.87 1.92 2oqpA20 LYS 106 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 2oqpA20 LYS 106 HG2 0.04 0.09 0.08 -0.04 1.46 1.62 2oqpA20 LYS 106 HG3 0.06 -0.27 0.02 -0.04 1.46 1.22 2oqpA20 LYS 106 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 2oqpA20 LYS 106 HD3 0.04 0.03 -0.07 -0.04 1.68 1.63 2oqpA20 LYS 106 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2oqpA20 LYS 106 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 2oqpA20 GLU 107 H 0.10 0.03 -0.55 -0.55 8.60 7.63 2oqpA20 GLU 107 HA 0.06 0.09 0.49 -0.75 4.29 4.18 2oqpA20 GLU 107 HB2 0.09 -0.04 0.02 -0.04 2.09 2.11 2oqpA20 GLU 107 HB3 0.11 0.11 -0.07 -0.04 1.99 2.11 2oqpA20 GLU 107 HG2 0.06 0.01 -0.03 -0.04 2.34 2.33 2oqpA20 GLU 107 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 2oqpA20 PHE 108 H 0.26 0.56 -0.08 -0.55 8.34 8.53 2oqpA20 PHE 108 HA 0.18 -0.01 0.29 -0.75 4.62 4.32 2oqpA20 PHE 108 HB2 0.07 0.16 0.03 -0.04 3.15 3.38 2oqpA20 PHE 108 HB3 0.08 -0.07 0.27 -0.04 3.06 3.29 2oqpA20 PHE 108 HD2 0.07 -0.04 -0.15 -0.04 7.28 7.11 2oqpA20 PHE 108 HE2 -0.08 0.09 -0.05 -0.04 7.38 7.29 2oqpA20 PHE 108 HZ -0.14 0.18 0.08 -0.04 7.32 7.41 2oqpA20 LEU 109 H 0.19 0.72 -0.57 -0.55 8.37 8.16 2oqpA20 LEU 109 HA -0.06 0.06 0.61 -0.75 4.35 4.20 2oqpA20 LEU 109 HB2 0.10 0.13 0.01 -0.04 1.64 1.85 2oqpA20 LEU 109 HB3 0.03 -0.05 -0.06 -0.04 1.64 1.52 2oqpA20 LEU 109 HG 0.13 -0.02 -0.09 -0.04 1.64 1.63 2oqpA20 LEU 109 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 2oqpA20 LEU 109 HD23 0.37 0.03 -0.11 -0.04 0.89 1.14 2oqpA20 GLU 110 H 0.03 0.51 0.11 -0.55 8.60 8.71 2oqpA20 GLU 110 HA -0.05 -0.04 0.39 -0.75 4.29 3.84 2oqpA20 GLU 110 HB2 0.02 0.28 0.29 -0.04 2.09 2.63 2oqpA20 GLU 110 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 2oqpA20 GLU 110 HG2 -0.03 -0.04 0.11 -0.04 2.34 2.34 2oqpA20 GLU 110 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 2oqpA20 ARG 111 H 0.00 0.72 -0.53 -0.55 8.46 8.10 2oqpA20 ARG 111 HA -0.01 0.07 0.66 -0.75 4.34 4.31 2oqpA20 ARG 111 HB2 0.09 0.05 -0.16 -0.04 1.90 1.85 2oqpA20 ARG 111 HB3 0.19 0.07 -0.07 -0.04 1.80 1.95 2oqpA20 ARG 111 HG2 0.13 0.06 -0.07 -0.04 1.67 1.75 2oqpA20 ARG 111 HG3 0.06 -0.07 0.02 -0.04 1.67 1.64 2oqpA20 ARG 111 HD2 0.06 -0.01 -0.12 -0.04 3.22 3.11 2oqpA20 ARG 111 HD3 0.07 0.01 -0.06 -0.04 3.22 3.19 2oqpA20 PHE 112 H -0.15 0.68 0.02 -0.55 8.34 8.33 2oqpA20 PHE 112 HA -2.16 -0.02 0.39 -0.75 4.62 2.07 2oqpA20 PHE 112 HB2 -1.16 0.18 0.28 -0.04 3.15 2.41 2oqpA20 PHE 112 HB3 -0.63 -0.04 0.40 -0.04 3.06 2.74 2oqpA20 PHE 112 HD2 -1.07 -0.08 0.06 -0.04 7.28 6.14 2oqpA20 PHE 112 HE2 -0.20 -0.03 0.05 -0.04 7.38 7.16 2oqpA20 PHE 112 HZ -0.30 0.11 0.06 -0.04 7.32 7.14 2oqpA20 LYS 113 H -0.40 0.59 0.01 -0.55 8.42 8.06 2oqpA20 LYS 113 HA -0.70 0.03 0.32 -0.75 4.32 3.22 2oqpA20 LYS 113 HB2 -0.33 0.01 0.11 -0.04 1.87 1.62 2oqpA20 LYS 113 HB3 -0.22 0.12 0.09 -0.04 1.79 1.73 2oqpA20 LYS 113 HG2 -0.21 -0.05 -0.37 -0.04 1.46 0.78 2oqpA20 LYS 113 HG3 -0.21 -0.07 0.03 -0.04 1.46 1.17 2oqpA20 LYS 113 HD2 -0.12 0.01 0.01 -0.04 1.69 1.56 2oqpA20 LYS 113 HD3 -0.13 0.05 0.00 -0.04 1.68 1.57 2oqpA20 LYS 113 HE2 -0.11 -0.01 -0.16 -0.04 2.99 2.66 2oqpA20 LYS 113 HE3 -0.10 -0.02 -0.07 -0.04 2.99 2.77 2oqpA20 SER 114 H -0.18 0.32 -0.29 -0.55 8.46 7.76 2oqpA20 SER 114 HA -0.11 -0.02 0.30 -0.75 4.49 3.91 2oqpA20 SER 114 HB2 -0.08 0.22 0.21 -0.04 3.95 4.26 2oqpA20 SER 114 HB3 -0.05 -0.06 -0.02 -0.04 3.93 3.76 2oqpA20 LEU 115 H -0.18 0.78 -0.18 -0.55 8.37 8.25 2oqpA20 LEU 115 HA -0.06 -0.07 0.49 -0.75 4.35 3.95 2oqpA20 LEU 115 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 2oqpA20 LEU 115 HB3 -0.12 0.15 0.12 -0.04 1.64 1.74 2oqpA20 LEU 115 HG 0.14 0.00 0.02 -0.04 1.64 1.76 2oqpA20 LEU 115 HD13 0.01 -0.05 0.09 -0.04 0.93 0.94 2oqpA20 LEU 115 HD23 0.33 -0.01 -0.06 -0.04 0.89 1.11 2oqpA20 LEU 116 H -0.32 0.74 -0.02 -0.55 8.37 8.23 2oqpA20 LEU 116 HA -0.17 -0.06 0.62 -0.75 4.35 3.99 2oqpA20 LEU 116 HB2 -0.21 0.01 0.06 -0.04 1.64 1.46 2oqpA20 LEU 116 HB3 -0.58 0.08 0.16 -0.04 1.64 1.26 2oqpA20 LEU 116 HG -0.22 0.03 -0.02 -0.04 1.64 1.38 2oqpA20 LEU 116 HD13 -0.20 0.01 -0.25 -0.04 0.93 0.44 2oqpA20 LEU 116 HD23 -0.08 -0.03 0.08 -0.04 0.89 0.82 2oqpA20 GLN 117 H -0.17 0.76 -0.05 -0.55 8.47 8.46 2oqpA20 GLN 117 HA -0.04 0.05 0.74 -0.75 4.36 4.35 2oqpA20 GLN 117 HB2 -0.10 -0.06 0.07 -0.04 2.15 2.02 2oqpA20 GLN 117 HB3 -0.14 0.00 -0.07 -0.04 2.02 1.77 2oqpA20 GLN 117 HG2 -0.08 -0.09 -0.09 -0.04 2.40 2.10 2oqpA20 GLN 117 HG3 -0.06 0.35 -0.12 -0.04 2.39 2.52 2oqpA20 GLN 117 HE21 -0.01 0.02 -0.08 -0.04 6.97 6.86 2oqpA20 GLN 117 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.63 2oqpA20 LYS 118 H -0.10 0.13 -0.43 -0.55 8.42 7.46 2oqpA20 LYS 118 HA -0.03 0.13 0.86 -0.75 4.32 4.52 2oqpA20 LYS 118 HB2 -0.06 0.04 0.25 -0.04 1.87 2.05 2oqpA20 LYS 118 HB3 -0.05 -0.08 0.02 -0.04 1.79 1.63 2oqpA20 LYS 118 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 2oqpA20 LYS 118 HG3 -0.04 0.05 -0.10 -0.04 1.46 1.32 2oqpA20 LYS 118 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 2oqpA20 LYS 118 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 2oqpA20 LYS 118 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 2oqpA20 LYS 118 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2oqpA20 MET 119 H -0.16 0.53 0.11 -0.55 8.47 8.41 2oqpA20 MET 119 HA -0.13 0.18 0.75 -0.75 4.52 4.57 2oqpA20 MET 119 HB2 -0.21 -0.02 0.11 -0.04 2.15 1.99 2oqpA20 MET 119 HB3 -0.43 0.07 0.23 -0.04 2.03 1.87 2oqpA20 MET 119 HG2 -0.99 -0.10 -0.13 -0.04 2.63 1.37 2oqpA20 MET 119 HG3 -0.70 0.04 -0.33 -0.04 2.56 1.53 2oqpA20 MET 119 HE3 0.29 -0.01 -0.01 -0.04 2.10 2.32 2oqpA20 ILE 120 H -0.52 0.23 0.13 -0.55 8.25 7.54 2oqpA20 ILE 120 HA -0.47 0.00 0.34 -0.75 4.18 3.29 2oqpA20 ILE 120 HB -0.32 0.33 0.30 -0.04 1.89 2.16 2oqpA20 ILE 120 HG12 -0.80 0.07 0.07 -0.04 1.49 0.79 2oqpA20 ILE 120 HG13 -0.98 -0.02 0.06 -0.04 1.21 0.22 2oqpA20 ILE 120 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2oqpA20 ILE 120 HD13 -1.66 -0.01 0.04 -0.04 0.88 -0.80 2oqpA20 HIS 121 H -0.02 0.18 -0.59 -0.55 8.41 7.44 2oqpA20 HIS 121 HA -0.03 -0.03 0.34 -0.75 4.63 4.16 2oqpA20 HIS 121 HB2 -0.08 -0.06 0.09 -0.04 3.26 3.17 2oqpA20 HIS 121 HB3 -0.08 0.10 -0.40 -0.04 3.20 2.79 2oqpA20 HIS 121 HD2 -0.05 0.19 0.10 -0.04 6.97 7.16 2oqpA20 HIS 121 HE1 -0.01 -0.05 -0.07 -0.04 7.75 7.57 2oqpA20 GLN 122 H -0.14 0.26 -0.27 -0.55 8.47 7.78 2oqpA20 GLN 122 HA -0.27 -0.08 0.30 -0.75 4.36 3.56 2oqpA20 GLN 122 HB2 -0.10 -0.08 0.08 -0.04 2.15 2.01 2oqpA20 GLN 122 HB3 -0.18 0.04 0.17 -0.04 2.02 2.00 2oqpA20 GLN 122 HG2 -0.08 0.14 0.37 -0.04 2.40 2.80 2oqpA20 GLN 122 HG3 0.02 0.05 -0.09 -0.04 2.39 2.33 2oqpA20 GLN 122 HE21 -0.07 0.28 0.14 -0.04 6.97 7.28 2oqpA20 GLN 122 HE22 -0.03 -0.13 0.04 -0.04 7.69 7.53 2oqpA20 HIS 123 H 0.10 0.52 -0.70 -0.55 8.41 7.79 2oqpA20 HIS 123 HA 0.08 -0.05 0.37 -0.75 4.63 4.28 2oqpA20 HIS 123 HB2 0.09 -0.05 -0.06 -0.04 3.26 3.20 2oqpA20 HIS 123 HB3 0.19 0.12 0.14 -0.04 3.20 3.61 2oqpA20 HIS 123 HD2 0.22 0.01 -0.09 -0.04 6.97 7.07 2oqpA20 HIS 123 HE1 0.17 -0.05 -0.00 -0.04 7.75 7.82 2oqpA20 LEU 124 H 0.17 0.54 0.10 -0.55 8.37 8.64 2oqpA20 LEU 124 HA 0.06 -0.07 0.39 -0.75 4.35 3.97 2oqpA20 LEU 124 HB2 0.15 0.23 0.24 -0.04 1.64 2.22 2oqpA20 LEU 124 HB3 0.08 -0.13 -0.01 -0.04 1.64 1.53 2oqpA20 LEU 124 HG 0.09 -0.04 0.03 -0.04 1.64 1.68 2oqpA20 LEU 124 HD13 0.13 0.04 0.01 -0.04 0.93 1.07 2oqpA20 LEU 124 HD23 0.10 -0.04 -0.15 -0.04 0.89 0.75 2oqpA20 SER 125 H 0.05 0.26 -0.24 -0.55 8.46 7.98 2oqpA20 SER 125 HA 0.00 0.00 0.48 -0.75 4.49 4.22 2oqpA20 SER 125 HB2 0.01 -0.03 0.04 -0.04 3.95 3.94 2oqpA20 SER 125 HB3 -0.05 0.05 -0.02 -0.04 3.93 3.87 2oqpA20 SER 126 H -0.02 0.05 0.06 -0.55 8.46 8.00 2oqpA20 SER 126 HA -0.03 -0.07 0.39 -0.75 4.49 4.03 2oqpA20 SER 126 HB2 -0.04 -0.03 -0.28 -0.04 3.95 3.55 2oqpA20 SER 126 HB3 -0.06 0.17 0.45 -0.04 3.93 4.45 2oqpA20 ARG 127 H -0.08 0.71 -0.13 -0.55 8.46 8.41 2oqpA20 ARG 127 HA -0.06 -0.06 0.46 -0.75 4.34 3.93 2oqpA20 ARG 127 HB2 -0.20 0.07 0.16 -0.04 1.90 1.89 2oqpA20 ARG 127 HB3 -0.13 0.08 0.11 -0.04 1.80 1.82 2oqpA20 ARG 127 HG2 -0.07 -0.03 0.04 -0.04 1.67 1.57 2oqpA20 ARG 127 HG3 -0.16 -0.06 0.01 -0.04 1.67 1.42 2oqpA20 ARG 127 HD2 -0.06 0.00 -0.34 -0.04 3.22 2.78 2oqpA20 ARG 127 HD3 -0.04 -0.00 -0.18 -0.04 3.22 2.95 2oqpA20 THR 128 H -0.01 0.17 0.30 -0.55 8.28 8.18 2oqpA20 THR 128 HA -0.01 0.14 0.89 -0.75 4.39 4.66 2oqpA20 THR 128 HB -0.01 0.07 -0.10 -0.04 4.32 4.23 2oqpA20 THR 128 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.23 2oqpA20 HIS 129 H 0.03 0.05 0.03 -0.55 8.41 7.97 2oqpA20 HIS 129 HA -0.02 0.13 0.55 -0.75 4.63 4.54 2oqpA20 HIS 129 HB2 -0.03 0.18 -0.07 -0.04 3.26 3.30 2oqpA20 HIS 129 HB3 -0.03 -0.05 -0.08 -0.04 3.20 3.00 2oqpA20 HIS 129 HD2 -0.01 0.02 0.03 -0.04 6.97 6.97 2oqpA20 HIS 129 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.64 2oqpA20 GLY 130 H 0.10 0.18 0.06 -0.55 8.43 8.23 2oqpA20 GLY 130 HA2 -0.08 0.20 0.79 -0.51 4.01 4.41 2oqpA20 GLY 130 HA3 0.09 0.03 0.39 -0.51 4.01 4.01 2oqpA20 SER 131 H -0.04 0.37 -0.41 -0.55 8.46 7.83 2oqpA20 SER 131 HA 0.01 0.07 0.67 -0.75 4.49 4.49 2oqpA20 SER 131 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2oqpA20 SER 131 HB3 0.00 0.05 -0.09 -0.04 3.93 3.86 2oqpA20 GLU 132 H -0.01 0.06 -0.02 -0.55 8.60 8.10 2oqpA20 GLU 132 HA -0.01 -0.04 0.38 -0.75 4.29 3.86 2oqpA20 GLU 132 HB2 -0.00 0.01 -0.45 -0.04 2.09 1.60 2oqpA20 GLU 132 HB3 -0.01 0.15 -0.01 -0.04 1.99 2.08 2oqpA20 GLU 132 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 2oqpA20 GLU 132 HG3 -0.00 -0.05 0.09 -0.04 2.34 2.33 2oqpA20 ASP 133 H -0.02 0.06 0.13 -0.55 8.40 8.02 2oqpA20 ASP 133 HA -0.04 0.07 0.39 -0.75 4.63 4.30 2oqpA20 ASP 133 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2oqpA20 ASP 133 HB3 -0.02 0.03 0.04 -0.04 2.70 2.70 2oqpA20 SER 134 H -0.03 0.13 0.10 -0.55 8.46 8.11 2oqpA20 SER 134 HA -0.02 0.16 0.15 -0.75 4.49 4.03 2oqpA20 SER 134 HB2 -0.02 -0.00 0.12 -0.04 3.95 4.01 2oqpA20 SER 134 HB3 -0.01 -0.01 0.07 -0.04 3.93 3.94