============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 14 1.000 1.885 4.859 3.424 -99.200 -91.000 HIS 24 0.900 -2.390 -4.868 8.095 -99.200 -91.000 TYR 32 0.840 -4.762 -6.153 3.223 -99.200 -91.000 HIS 43 0.900 -3.259 12.896 8.337 -99.200 -91.000 HIS 67 0.900 7.017 -5.618 5.754 -99.200 -91.000 PHE 80 1.000 2.853 12.122 -9.300 -99.200 -91.000 TYR 82 0.840 -0.968 3.701 -11.707 -99.200 -91.000 HIS 92 0.900 -18.294 -15.410 0.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqsA4 MET 1 HA -0.02 -0.10 0.25 -0.75 4.52 3.89 2oqsA4 MET 1 HB2 -0.04 -0.01 0.00 -0.04 2.15 2.06 2oqsA4 MET 1 HB3 -0.04 0.07 -0.04 -0.04 2.03 1.98 2oqsA4 MET 1 HG2 -0.02 -0.03 0.06 -0.04 2.63 2.60 2oqsA4 MET 1 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.52 2oqsA4 MET 1 HE3 -0.02 -0.00 -0.00 -0.04 2.10 2.04 2oqsA4 GLU 2 H -0.05 0.07 0.15 -0.55 8.60 8.22 2oqsA4 GLU 2 HA -0.20 0.44 1.06 -0.75 4.29 4.83 2oqsA4 GLU 2 HB2 -0.65 -0.03 0.03 -0.04 2.09 1.40 2oqsA4 GLU 2 HB3 -0.08 -0.03 0.02 -0.04 1.99 1.86 2oqsA4 GLU 2 HG2 -0.06 -0.00 0.02 -0.04 2.34 2.26 2oqsA4 GLU 2 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 2oqsA4 ILE 3 H -0.34 0.48 0.30 -0.55 8.25 8.14 2oqsA4 ILE 3 HA -0.09 0.12 0.73 -0.75 4.18 4.19 2oqsA4 ILE 3 HB -0.09 -0.03 0.01 -0.04 1.89 1.74 2oqsA4 ILE 3 HG12 -0.06 -0.05 -0.13 -0.04 1.49 1.21 2oqsA4 ILE 3 HG13 -0.07 0.25 -0.15 -0.04 1.21 1.21 2oqsA4 ILE 3 HG23 -0.03 -0.02 -0.21 -0.04 0.93 0.63 2oqsA4 ILE 3 HD13 -0.09 0.01 -0.38 -0.04 0.88 0.38 2oqsA4 LYS 4 H 0.01 0.20 0.08 -0.55 8.42 8.15 2oqsA4 LYS 4 HA 0.15 0.15 0.85 -0.75 4.32 4.73 2oqsA4 LYS 4 HB2 0.12 0.01 0.19 -0.04 1.87 2.15 2oqsA4 LYS 4 HB3 0.41 0.02 0.06 -0.04 1.79 2.24 2oqsA4 LYS 4 HG2 0.06 -0.04 -0.11 -0.04 1.46 1.32 2oqsA4 LYS 4 HG3 0.05 0.02 -0.01 -0.04 1.46 1.48 2oqsA4 LYS 4 HD2 0.14 0.02 -0.06 -0.04 1.69 1.76 2oqsA4 LYS 4 HD3 0.29 -0.02 -0.07 -0.04 1.68 1.84 2oqsA4 LYS 4 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 2oqsA4 LYS 4 HE3 -0.19 0.01 -0.04 -0.04 2.99 2.72 2oqsA4 LEU 5 H 0.06 0.46 0.26 -0.55 8.37 8.59 2oqsA4 LEU 5 HA -0.09 0.11 0.71 -0.75 4.35 4.33 2oqsA4 LEU 5 HB2 -0.03 0.07 0.14 -0.04 1.64 1.78 2oqsA4 LEU 5 HB3 -0.08 0.01 -0.11 -0.04 1.64 1.42 2oqsA4 LEU 5 HG -0.02 -0.04 -0.19 -0.04 1.64 1.34 2oqsA4 LEU 5 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 2oqsA4 LEU 5 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 2oqsA4 ILE 6 H -0.33 0.18 0.17 -0.55 8.25 7.72 2oqsA4 ILE 6 HA -1.57 0.09 0.82 -0.75 4.18 2.77 2oqsA4 ILE 6 HB -0.51 -0.01 0.04 -0.04 1.89 1.38 2oqsA4 ILE 6 HG12 -0.16 0.11 -0.30 -0.04 1.49 1.10 2oqsA4 ILE 6 HG13 -0.24 0.03 0.04 -0.04 1.21 1.00 2oqsA4 ILE 6 HG23 -0.12 -0.02 0.04 -0.04 0.93 0.79 2oqsA4 ILE 6 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.87 2oqsA4 LYS 7 H -0.33 0.52 0.22 -0.55 8.42 8.27 2oqsA4 LYS 7 HA -0.12 -0.10 0.44 -0.75 4.32 3.79 2oqsA4 LYS 7 HB2 -0.08 -0.17 -0.33 -0.04 1.87 1.25 2oqsA4 LYS 7 HB3 -0.06 0.18 -0.08 -0.04 1.79 1.79 2oqsA4 LYS 7 HG2 -0.03 0.27 -0.16 -0.04 1.46 1.50 2oqsA4 LYS 7 HG3 -0.05 0.11 -0.29 -0.04 1.46 1.19 2oqsA4 LYS 7 HD2 -0.07 -0.18 -0.10 -0.04 1.69 1.31 2oqsA4 LYS 7 HD3 -0.04 0.11 -0.11 -0.04 1.68 1.60 2oqsA4 LYS 7 HE2 -0.04 0.12 -0.06 -0.04 2.99 2.97 2oqsA4 LYS 7 HE3 -0.06 -0.08 -0.09 -0.04 2.99 2.72 2oqsA4 GLY 8 H -0.07 0.03 0.16 -0.55 8.43 7.99 2oqsA4 GLY 8 HA2 -0.04 0.21 0.73 -0.51 4.01 4.40 2oqsA4 GLY 8 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 2oqsA4 PRO 9 HA -0.02 0.12 0.38 -0.51 4.44 4.40 2oqsA4 PRO 9 HB2 -0.02 -0.00 0.08 -0.04 2.28 2.30 2oqsA4 PRO 9 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2oqsA4 PRO 9 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2oqsA4 PRO 9 HG3 -0.01 0.06 0.09 -0.04 2.03 2.14 2oqsA4 PRO 9 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2oqsA4 PRO 9 HD3 -0.02 0.15 0.21 -0.04 3.65 3.96 2oqsA4 LYS 10 H -0.02 0.06 -0.06 -0.55 8.42 7.84 2oqsA4 LYS 10 HA -0.03 0.08 0.46 -0.75 4.32 4.08 2oqsA4 LYS 10 HB2 -0.02 -0.07 0.17 -0.04 1.87 1.92 2oqsA4 LYS 10 HB3 -0.03 0.06 -0.00 -0.04 1.79 1.77 2oqsA4 LYS 10 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 2oqsA4 LYS 10 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 2oqsA4 LYS 10 HD2 -0.02 0.33 0.05 -0.04 1.69 2.01 2oqsA4 LYS 10 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 2oqsA4 LYS 10 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 2oqsA4 LYS 10 HE3 -0.02 -0.05 0.00 -0.04 2.99 2.88 2oqsA4 GLY 11 H -0.04 0.02 -0.04 -0.55 8.43 7.82 2oqsA4 GLY 11 HA2 -0.07 0.03 0.23 -0.51 4.01 3.68 2oqsA4 GLY 11 HA3 -0.08 0.28 0.81 -0.51 4.01 4.51 2oqsA4 LEU 12 H -0.16 0.28 0.11 -0.55 8.37 8.05 2oqsA4 LEU 12 HA -0.10 -0.01 0.35 -0.75 4.35 3.83 2oqsA4 LEU 12 HB2 -0.61 -0.05 0.13 -0.04 1.64 1.07 2oqsA4 LEU 12 HB3 -1.88 -0.02 -0.04 -0.04 1.64 -0.34 2oqsA4 LEU 12 HG -0.15 -0.04 0.05 -0.04 1.64 1.46 2oqsA4 LEU 12 HD13 -0.17 0.02 0.04 -0.04 0.93 0.78 2oqsA4 LEU 12 HD23 -0.14 0.06 -0.04 -0.04 0.89 0.72 2oqsA4 GLY 13 H -0.29 0.17 -0.13 -0.55 8.43 7.63 2oqsA4 GLY 13 HA2 -0.10 0.09 0.27 -0.51 4.01 3.76 2oqsA4 GLY 13 HA3 -0.04 0.09 0.41 -0.51 4.01 3.97 2oqsA4 PHE 14 H -0.37 0.21 0.06 -0.55 8.34 7.70 2oqsA4 PHE 14 HA 0.01 0.07 0.66 -0.75 4.62 4.60 2oqsA4 PHE 14 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 2oqsA4 PHE 14 HB3 0.01 0.05 0.01 -0.04 3.06 3.10 2oqsA4 PHE 14 HD2 -0.00 0.09 -0.34 -0.04 7.28 6.98 2oqsA4 PHE 14 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.18 2oqsA4 PHE 14 HZ -0.03 0.05 -0.11 -0.04 7.32 7.19 2oqsA4 SER 15 H 0.32 0.22 0.26 -0.55 8.46 8.72 2oqsA4 SER 15 HA 0.16 0.25 0.94 -0.75 4.49 5.08 2oqsA4 SER 15 HB2 0.12 0.06 0.13 -0.04 3.95 4.22 2oqsA4 SER 15 HB3 0.10 0.09 0.05 -0.04 3.93 4.13 2oqsA4 ILE 16 H 0.17 0.32 0.24 -0.55 8.25 8.43 2oqsA4 ILE 16 HA 0.01 0.13 0.74 -0.75 4.18 4.31 2oqsA4 ILE 16 HB 0.01 0.04 -0.09 -0.04 1.89 1.81 2oqsA4 ILE 16 HG12 -0.04 0.07 -0.56 -0.04 1.49 0.93 2oqsA4 ILE 16 HG13 -0.02 0.07 -0.24 -0.04 1.21 0.98 2oqsA4 ILE 16 HG23 0.23 -0.01 -0.45 -0.04 0.93 0.66 2oqsA4 ILE 16 HD13 0.09 -0.04 -0.16 -0.04 0.88 0.72 2oqsA4 ALA 17 H 0.02 0.43 0.33 -0.55 8.40 8.64 2oqsA4 ALA 17 HA 0.47 0.14 0.77 -0.75 4.34 4.97 2oqsA4 ALA 17 HB3 0.30 0.02 0.02 -0.04 1.41 1.72 2oqsA4 GLY 18 H 0.29 0.33 0.06 -0.55 8.43 8.56 2oqsA4 GLY 18 HA2 0.12 0.24 0.34 -0.51 4.01 4.21 2oqsA4 GLY 18 HA3 0.02 0.07 0.45 -0.51 4.01 4.04 2oqsA4 GLY 19 H 0.09 0.30 0.12 -0.55 8.43 8.39 2oqsA4 GLY 19 HA2 0.05 0.08 0.38 -0.51 4.01 4.01 2oqsA4 GLY 19 HA3 0.07 -0.03 0.91 -0.51 4.01 4.44 2oqsA4 VAL 20 H 0.04 0.14 0.07 -0.55 8.24 7.94 2oqsA4 VAL 20 HA 0.03 0.04 0.46 -0.75 4.13 3.90 2oqsA4 VAL 20 HB 0.03 0.03 0.11 -0.04 2.12 2.25 2oqsA4 VAL 20 HG13 0.03 0.00 -0.00 -0.04 0.97 0.95 2oqsA4 VAL 20 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2oqsA4 GLY 21 H 0.02 0.15 0.16 -0.55 8.43 8.22 2oqsA4 GLY 21 HA2 0.01 0.04 0.39 -0.51 4.01 3.95 2oqsA4 GLY 21 HA3 0.02 0.14 0.55 -0.51 4.01 4.21 2oqsA4 ASN 22 H 0.05 0.24 -0.95 -0.55 8.53 7.32 2oqsA4 ASN 22 HA 0.03 0.22 0.76 -0.75 4.76 5.01 2oqsA4 ASN 22 HB2 0.13 -0.06 0.11 -0.04 2.88 3.02 2oqsA4 ASN 22 HB3 0.01 0.02 -0.01 -0.04 2.79 2.77 2oqsA4 ASN 22 HD21 0.08 -0.17 0.05 -0.04 7.03 6.95 2oqsA4 ASN 22 HD22 0.05 0.04 -0.07 -0.04 7.74 7.72 2oqsA4 GLN 23 H 0.04 -0.14 -0.06 -0.55 8.47 7.77 2oqsA4 GLN 23 HA 0.09 -0.00 0.37 -0.75 4.36 4.06 2oqsA4 GLN 23 HB2 0.01 -0.05 -0.09 -0.04 2.15 1.98 2oqsA4 GLN 23 HB3 0.01 0.11 -0.12 -0.04 2.02 1.99 2oqsA4 GLN 23 HG2 0.05 -0.03 -0.19 -0.04 2.40 2.19 2oqsA4 GLN 23 HG3 0.04 -0.12 0.07 -0.04 2.39 2.33 2oqsA4 GLN 23 HE21 0.02 -0.25 0.06 -0.04 6.97 6.75 2oqsA4 GLN 23 HE22 0.01 0.04 -0.03 -0.04 7.69 7.67 2oqsA4 HIS 24 H 0.13 0.18 0.14 -0.55 8.41 8.32 2oqsA4 HIS 24 HA -0.01 0.16 0.59 -0.75 4.63 4.62 2oqsA4 HIS 24 HB2 0.10 -0.08 0.06 -0.04 3.26 3.29 2oqsA4 HIS 24 HB3 -0.08 0.02 -0.01 -0.04 3.20 3.09 2oqsA4 HIS 24 HD2 0.07 -0.02 -0.12 -0.04 6.97 6.86 2oqsA4 HIS 24 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2oqsA4 ILE 25 H -0.12 0.13 -0.03 -0.55 8.25 7.68 2oqsA4 ILE 25 HA -0.20 0.23 0.76 -0.75 4.18 4.22 2oqsA4 ILE 25 HB -0.55 -0.06 0.03 -0.04 1.89 1.27 2oqsA4 ILE 25 HG12 -0.55 -0.18 -0.67 -0.04 1.49 0.04 2oqsA4 ILE 25 HG13 -1.09 0.03 -0.13 -0.04 1.21 -0.02 2oqsA4 ILE 25 HG23 -0.15 0.01 -0.05 -0.04 0.93 0.70 2oqsA4 ILE 25 HD13 -0.14 0.02 0.00 -0.04 0.88 0.72 2oqsA4 PRO 26 HA -0.04 -0.03 0.31 -0.51 4.44 4.17 2oqsA4 PRO 26 HB2 -0.04 0.02 0.08 -0.04 2.28 2.31 2oqsA4 PRO 26 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2oqsA4 PRO 26 HG2 -0.05 0.06 0.06 -0.04 2.03 2.05 2oqsA4 PRO 26 HG3 -0.05 0.05 0.02 -0.04 2.03 2.01 2oqsA4 PRO 26 HD2 -0.09 0.12 0.16 -0.04 3.68 3.83 2oqsA4 PRO 26 HD3 -0.11 0.23 0.06 -0.04 3.65 3.78 2oqsA4 GLY 27 H -0.01 0.11 0.07 -0.55 8.43 8.06 2oqsA4 GLY 27 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2oqsA4 GLY 27 HA3 0.00 0.19 0.73 -0.51 4.01 4.42 2oqsA4 ASP 28 H -0.02 0.40 -0.58 -0.55 8.40 7.66 2oqsA4 ASP 28 HA 0.07 0.08 0.81 -0.75 4.63 4.83 2oqsA4 ASP 28 HB2 0.07 0.05 -0.01 -0.04 2.71 2.79 2oqsA4 ASP 28 HB3 0.09 0.03 0.06 -0.04 2.70 2.84 2oqsA4 ASN 29 H 0.07 0.20 0.10 -0.55 8.53 8.36 2oqsA4 ASN 29 HA 0.07 0.11 0.61 -0.75 4.76 4.80 2oqsA4 ASN 29 HB2 0.05 0.01 0.00 -0.04 2.88 2.90 2oqsA4 ASN 29 HB3 0.05 -0.10 0.10 -0.04 2.79 2.80 2oqsA4 ASN 29 HD21 0.03 -0.12 -0.13 -0.04 7.03 6.78 2oqsA4 ASN 29 HD22 0.02 0.02 -0.06 -0.04 7.74 7.69 2oqsA4 SER 30 H 0.21 -0.05 -0.54 -0.55 8.46 7.53 2oqsA4 SER 30 HA 0.07 0.23 0.65 -0.75 4.49 4.69 2oqsA4 SER 30 HB2 0.10 -0.10 0.03 -0.04 3.95 3.93 2oqsA4 SER 30 HB3 0.18 0.01 -0.09 -0.04 3.93 3.98 2oqsA4 ILE 31 H -0.02 0.32 0.34 -0.55 8.25 8.35 2oqsA4 ILE 31 HA 0.10 0.39 1.15 -0.75 4.18 5.07 2oqsA4 ILE 31 HB -0.04 0.01 0.34 -0.04 1.89 2.16 2oqsA4 ILE 31 HG12 -0.05 -0.11 0.06 -0.04 1.49 1.35 2oqsA4 ILE 31 HG13 -0.06 0.13 0.05 -0.04 1.21 1.28 2oqsA4 ILE 31 HG23 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2oqsA4 ILE 31 HD13 0.00 -0.09 -0.10 -0.04 0.88 0.64 2oqsA4 TYR 32 H 0.17 0.27 0.23 -0.55 8.29 8.41 2oqsA4 TYR 32 HA -0.15 0.41 1.05 -0.75 4.56 5.12 2oqsA4 TYR 32 HB2 -0.30 -0.11 -0.01 -0.04 3.06 2.59 2oqsA4 TYR 32 HB3 -0.32 0.08 -0.08 -0.04 2.98 2.61 2oqsA4 TYR 32 HD2 0.04 0.12 -0.38 -0.04 7.15 6.89 2oqsA4 TYR 32 HE2 0.03 -0.05 -0.15 -0.04 6.85 6.64 2oqsA4 VAL 33 H -0.16 0.30 0.15 -0.55 8.24 7.99 2oqsA4 VAL 33 HA -0.10 0.22 0.70 -0.75 4.13 4.19 2oqsA4 VAL 33 HB -0.16 -0.09 0.05 -0.04 2.12 1.88 2oqsA4 VAL 33 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.60 2oqsA4 VAL 33 HG23 -0.42 0.02 -0.08 -0.04 0.95 0.42 2oqsA4 THR 34 H 0.03 0.21 -0.20 -0.55 8.28 7.77 2oqsA4 THR 34 HA 0.24 0.24 0.81 -0.75 4.39 4.93 2oqsA4 THR 34 HB 0.25 0.05 -0.00 -0.04 4.32 4.58 2oqsA4 THR 34 HG23 0.14 0.04 -0.28 -0.04 1.22 1.08 2oqsA4 LYS 35 H 0.09 0.02 0.04 -0.55 8.42 8.02 2oqsA4 LYS 35 HA 0.07 0.13 0.56 -0.75 4.32 4.33 2oqsA4 LYS 35 HB2 0.08 -0.07 -0.08 -0.04 1.87 1.75 2oqsA4 LYS 35 HB3 0.06 0.04 -0.13 -0.04 1.79 1.72 2oqsA4 LYS 35 HG2 0.07 0.17 -0.35 -0.04 1.46 1.32 2oqsA4 LYS 35 HG3 0.05 -0.03 -0.09 -0.04 1.46 1.36 2oqsA4 LYS 35 HD2 0.05 -0.08 0.16 -0.04 1.69 1.78 2oqsA4 LYS 35 HD3 0.05 0.07 0.09 -0.04 1.68 1.85 2oqsA4 LYS 35 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2oqsA4 LYS 35 HE3 0.04 0.00 -0.00 -0.04 2.99 2.98 2oqsA4 ILE 36 H 0.07 0.21 0.08 -0.55 8.25 8.07 2oqsA4 ILE 36 HA 0.20 0.05 0.96 -0.75 4.18 4.64 2oqsA4 ILE 36 HB 0.10 0.02 0.12 -0.04 1.89 2.10 2oqsA4 ILE 36 HG12 -0.04 -0.02 -0.16 -0.04 1.49 1.23 2oqsA4 ILE 36 HG13 0.00 -0.07 -0.09 -0.04 1.21 1.01 2oqsA4 ILE 36 HG23 0.18 0.07 -0.09 -0.04 0.93 1.04 2oqsA4 ILE 36 HD13 -0.06 -0.02 -0.23 -0.04 0.88 0.54 2oqsA4 ILE 37 H 0.13 0.44 0.39 -0.55 8.25 8.66 2oqsA4 ILE 37 HA -0.01 0.02 0.54 -0.75 4.18 3.97 2oqsA4 ILE 37 HB 0.01 0.08 -0.06 -0.04 1.89 1.88 2oqsA4 ILE 37 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.39 2oqsA4 ILE 37 HG13 0.01 -0.02 -0.14 -0.04 1.21 1.03 2oqsA4 ILE 37 HG23 -0.04 0.02 -0.09 -0.04 0.93 0.77 2oqsA4 ILE 37 HD13 0.02 -0.03 -0.26 -0.04 0.88 0.57 2oqsA4 GLU 38 H -0.12 0.09 0.16 -0.55 8.60 8.18 2oqsA4 GLU 38 HA -0.99 0.03 0.42 -0.75 4.29 3.00 2oqsA4 GLU 38 HB2 -0.17 0.01 0.16 -0.04 2.09 2.05 2oqsA4 GLU 38 HB3 -0.15 0.02 0.02 -0.04 1.99 1.85 2oqsA4 GLU 38 HG2 -0.15 0.02 -0.01 -0.04 2.34 2.16 2oqsA4 GLU 38 HG3 -0.48 -0.01 0.10 -0.04 2.34 1.91 2oqsA4 GLY 39 H -0.49 0.13 0.16 -0.55 8.43 7.68 2oqsA4 GLY 39 HA2 0.06 0.03 0.32 -0.51 4.01 3.91 2oqsA4 GLY 39 HA3 -0.03 0.05 0.39 -0.51 4.01 3.91 2oqsA4 GLY 40 H 0.02 0.10 -0.23 -0.55 8.43 7.77 2oqsA4 GLY 40 HA2 0.02 0.17 0.65 -0.51 4.01 4.34 2oqsA4 GLY 40 HA3 0.07 0.20 0.39 -0.51 4.01 4.16 2oqsA4 ALA 41 H 0.04 0.64 0.18 -0.55 8.40 8.71 2oqsA4 ALA 41 HA 0.03 0.03 0.33 -0.75 4.34 3.98 2oqsA4 ALA 41 HB3 0.07 -0.03 -0.08 -0.04 1.41 1.33 2oqsA4 ALA 42 H 0.31 0.32 -0.08 -0.55 8.40 8.41 2oqsA4 ALA 42 HA 0.03 0.02 0.44 -0.75 4.34 4.07 2oqsA4 ALA 42 HB3 -0.05 0.04 -0.03 -0.04 1.41 1.33 2oqsA4 HIS 43 H 0.21 0.12 -0.17 -0.55 8.41 8.02 2oqsA4 HIS 43 HA 0.01 0.07 0.32 -0.75 4.63 4.27 2oqsA4 HIS 43 HB2 0.05 0.12 0.04 -0.04 3.26 3.43 2oqsA4 HIS 43 HB3 0.04 -0.10 0.15 -0.04 3.20 3.24 2oqsA4 HIS 43 HD2 0.02 0.04 -0.07 -0.04 6.97 6.92 2oqsA4 HIS 43 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2oqsA4 LYS 44 H 0.14 0.75 -0.24 -0.55 8.42 8.51 2oqsA4 LYS 44 HA 0.02 0.02 0.42 -0.75 4.32 4.03 2oqsA4 LYS 44 HB2 0.05 0.12 0.01 -0.04 1.87 2.00 2oqsA4 LYS 44 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 2oqsA4 LYS 44 HG2 0.09 -0.04 -0.02 -0.04 1.46 1.45 2oqsA4 LYS 44 HG3 0.16 -0.13 -0.13 -0.04 1.46 1.32 2oqsA4 LYS 44 HD2 0.04 0.11 -0.38 -0.04 1.69 1.42 2oqsA4 LYS 44 HD3 0.03 -0.03 -0.09 -0.04 1.68 1.54 2oqsA4 LYS 44 HE2 0.05 -0.05 -0.00 -0.04 2.99 2.94 2oqsA4 LYS 44 HE3 0.03 0.11 0.04 -0.04 2.99 3.13 2oqsA4 ASP 45 H 0.02 0.36 -0.20 -0.55 8.40 8.03 2oqsA4 ASP 45 HA -0.01 0.02 0.45 -0.75 4.63 4.34 2oqsA4 ASP 45 HB2 0.00 0.27 0.23 -0.04 2.71 3.17 2oqsA4 ASP 45 HB3 -0.02 -0.14 0.21 -0.04 2.70 2.71 2oqsA4 GLY 46 H -0.04 0.72 -0.03 -0.55 8.43 8.53 2oqsA4 GLY 46 HA2 -0.08 0.06 0.27 -0.51 4.01 3.76 2oqsA4 GLY 46 HA3 -0.06 0.16 0.60 -0.51 4.01 4.20 2oqsA4 LYS 47 H -0.04 0.06 -0.52 -0.55 8.42 7.37 2oqsA4 LYS 47 HA -0.04 0.12 0.42 -0.75 4.32 4.07 2oqsA4 LYS 47 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 2oqsA4 LYS 47 HB3 -0.05 0.01 -0.13 -0.04 1.79 1.57 2oqsA4 LYS 47 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 2oqsA4 LYS 47 HG3 -0.03 0.02 -0.00 -0.04 1.46 1.40 2oqsA4 LYS 47 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2oqsA4 LYS 47 HD3 -0.03 0.03 -0.15 -0.04 1.68 1.49 2oqsA4 LYS 47 HE2 -0.02 0.09 -0.02 -0.04 2.99 3.00 2oqsA4 LYS 47 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.84 2oqsA4 LEU 48 H -0.07 0.02 -0.14 -0.55 8.37 7.64 2oqsA4 LEU 48 HA -0.10 0.14 0.64 -0.75 4.35 4.27 2oqsA4 LEU 48 HB2 -0.13 -0.02 -0.01 -0.04 1.64 1.44 2oqsA4 LEU 48 HB3 -0.17 -0.08 -0.04 -0.04 1.64 1.31 2oqsA4 LEU 48 HG -0.19 0.07 -0.06 -0.04 1.64 1.41 2oqsA4 LEU 48 HD13 -0.34 -0.01 -0.12 -0.04 0.93 0.42 2oqsA4 LEU 48 HD23 -0.35 -0.00 -0.34 -0.04 0.89 0.16 2oqsA4 GLN 49 H -0.09 0.22 0.12 -0.55 8.47 8.18 2oqsA4 GLN 49 HA -0.05 0.12 0.75 -0.75 4.36 4.43 2oqsA4 GLN 49 HB2 -0.02 0.02 -0.02 -0.04 2.15 2.08 2oqsA4 GLN 49 HB3 -0.04 0.13 -0.20 -0.04 2.02 1.86 2oqsA4 GLN 49 HG2 -0.03 -0.10 -0.09 -0.04 2.40 2.14 2oqsA4 GLN 49 HG3 -0.02 0.03 -0.09 -0.04 2.39 2.27 2oqsA4 GLN 49 HE21 -0.06 -0.18 0.11 -0.04 6.97 6.80 2oqsA4 GLN 49 HE22 -0.05 0.19 0.12 -0.04 7.69 7.91 2oqsA4 ILE 50 H -0.02 0.13 0.04 -0.55 8.25 7.86 2oqsA4 ILE 50 HA -0.03 -0.06 0.27 -0.75 4.18 3.61 2oqsA4 ILE 50 HB 0.06 0.15 -0.10 -0.04 1.89 1.96 2oqsA4 ILE 50 HG12 0.03 -0.01 0.05 -0.04 1.49 1.51 2oqsA4 ILE 50 HG13 0.02 -0.05 0.11 -0.04 1.21 1.24 2oqsA4 ILE 50 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 2oqsA4 ILE 50 HD13 0.04 0.02 -0.03 -0.04 0.88 0.87 2oqsA4 GLY 51 H 0.02 0.14 0.26 -0.55 8.43 8.31 2oqsA4 GLY 51 HA2 0.22 0.01 0.35 -0.51 4.01 4.09 2oqsA4 GLY 51 HA3 0.10 0.19 0.87 -0.51 4.01 4.66 2oqsA4 ASP 52 H -0.03 0.37 0.12 -0.55 8.40 8.31 2oqsA4 ASP 52 HA -0.06 0.11 0.51 -0.75 4.63 4.43 2oqsA4 ASP 52 HB2 -0.14 0.06 0.11 -0.04 2.71 2.70 2oqsA4 ASP 52 HB3 -0.08 0.05 0.14 -0.04 2.70 2.77 2oqsA4 LYS 53 H -0.25 0.20 0.25 -0.55 8.42 8.06 2oqsA4 LYS 53 HA -0.97 0.32 0.94 -0.75 4.32 3.86 2oqsA4 LYS 53 HB2 -0.47 -0.08 -0.05 -0.04 1.87 1.23 2oqsA4 LYS 53 HB3 -1.33 0.05 -0.06 -0.04 1.79 0.40 2oqsA4 LYS 53 HG2 -0.19 -0.03 0.24 -0.04 1.46 1.44 2oqsA4 LYS 53 HG3 -0.13 -0.13 -0.01 -0.04 1.46 1.15 2oqsA4 LYS 53 HD2 -0.12 0.02 0.03 -0.04 1.69 1.58 2oqsA4 LYS 53 HD3 -0.06 0.19 0.16 -0.04 1.68 1.93 2oqsA4 LYS 53 HE2 0.03 -0.01 -0.15 -0.04 2.99 2.83 2oqsA4 LYS 53 HE3 0.08 -0.10 -0.08 -0.04 2.99 2.84 2oqsA4 LEU 54 H -0.31 0.55 0.31 -0.55 8.37 8.37 2oqsA4 LEU 54 HA -0.12 0.29 1.09 -0.75 4.35 4.86 2oqsA4 LEU 54 HB2 -0.11 0.14 0.28 -0.04 1.64 1.91 2oqsA4 LEU 54 HB3 -0.06 -0.08 0.06 -0.04 1.64 1.52 2oqsA4 LEU 54 HG -0.12 0.00 -0.12 -0.04 1.64 1.36 2oqsA4 LEU 54 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2oqsA4 LEU 54 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2oqsA4 LEU 55 H -0.07 0.45 0.16 -0.55 8.37 8.36 2oqsA4 LEU 55 HA -0.03 0.02 0.38 -0.75 4.35 3.97 2oqsA4 LEU 55 HB2 -0.04 -0.04 -0.31 -0.04 1.64 1.21 2oqsA4 LEU 55 HB3 -0.01 -0.01 -0.33 -0.04 1.64 1.25 2oqsA4 LEU 55 HG 0.00 -0.04 -0.20 -0.04 1.64 1.37 2oqsA4 LEU 55 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2oqsA4 LEU 55 HD23 0.01 0.04 -0.16 -0.04 0.89 0.73 2oqsA4 ALA 56 H -0.00 0.37 0.07 -0.55 8.40 8.29 2oqsA4 ALA 56 HA 0.02 -0.01 0.80 -0.75 4.34 4.40 2oqsA4 ALA 56 HB3 0.05 0.00 -0.25 -0.04 1.41 1.17 2oqsA4 VAL 57 H 0.04 0.87 0.17 -0.55 8.24 8.76 2oqsA4 VAL 57 HA 0.07 0.23 0.93 -0.75 4.13 4.61 2oqsA4 VAL 57 HB 0.03 -0.01 0.00 -0.04 2.12 2.10 2oqsA4 VAL 57 HG13 0.04 0.01 -0.27 -0.04 0.97 0.71 2oqsA4 VAL 57 HG23 0.01 0.01 -0.26 -0.04 0.95 0.67 2oqsA4 ASN 58 H 0.14 0.50 0.22 -0.55 8.53 8.85 2oqsA4 ASN 58 HA 0.10 -0.05 0.42 -0.75 4.76 4.47 2oqsA4 ASN 58 HB2 0.04 0.25 0.19 -0.04 2.88 3.31 2oqsA4 ASN 58 HB3 0.04 -0.01 0.29 -0.04 2.79 3.06 2oqsA4 ASN 58 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 2oqsA4 ASN 58 HD22 0.04 0.08 -0.03 -0.04 7.74 7.78 2oqsA4 ASN 59 H 0.07 0.11 -0.12 -0.55 8.53 8.05 2oqsA4 ASN 59 HA -0.02 -0.01 0.24 -0.75 4.76 4.22 2oqsA4 ASN 59 HB2 -0.01 0.32 0.31 -0.04 2.88 3.46 2oqsA4 ASN 59 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.79 2oqsA4 ASN 59 HD21 -0.01 0.24 -0.19 -0.04 7.03 7.03 2oqsA4 ASN 59 HD22 -0.04 -0.04 -0.12 -0.04 7.74 7.50 2oqsA4 VAL 60 H 0.03 0.29 -0.91 -0.55 8.24 7.10 2oqsA4 VAL 60 HA 0.01 0.13 0.74 -0.75 4.13 4.25 2oqsA4 VAL 60 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 2oqsA4 VAL 60 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2oqsA4 VAL 60 HG23 0.02 -0.05 -0.03 -0.04 0.95 0.84 2oqsA4 CYS 61 H 0.01 0.14 0.15 -0.55 8.50 8.25 2oqsA4 CYS 61 HA 0.01 0.18 0.85 -0.75 4.58 4.87 2oqsA4 CYS 61 HB2 0.01 0.02 0.12 -0.04 2.97 3.08 2oqsA4 CYS 61 HB3 0.01 0.03 0.10 -0.04 2.97 3.07 2oqsA4 LEU 62 H 0.00 0.56 -0.10 -0.55 8.37 8.28 2oqsA4 LEU 62 HA -0.00 0.15 0.67 -0.75 4.35 4.41 2oqsA4 LEU 62 HB2 -0.01 -0.10 -0.21 -0.04 1.64 1.28 2oqsA4 LEU 62 HB3 -0.03 0.20 0.09 -0.04 1.64 1.86 2oqsA4 LEU 62 HG -0.02 -0.00 0.06 -0.04 1.64 1.63 2oqsA4 LEU 62 HD13 -0.01 0.02 -0.15 -0.04 0.93 0.75 2oqsA4 LEU 62 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 2oqsA4 GLU 63 H 0.01 0.06 -0.52 -0.55 8.60 7.60 2oqsA4 GLU 63 HA 0.03 0.11 0.84 -0.75 4.29 4.51 2oqsA4 GLU 63 HB2 0.01 -0.01 0.15 -0.04 2.09 2.20 2oqsA4 GLU 63 HB3 0.03 -0.02 0.07 -0.04 1.99 2.02 2oqsA4 GLU 63 HG2 0.01 -0.04 -0.02 -0.04 2.34 2.25 2oqsA4 GLU 63 HG3 -0.00 0.13 -0.02 -0.04 2.34 2.41 2oqsA4 GLU 64 H 0.02 0.11 0.04 -0.55 8.60 8.22 2oqsA4 GLU 64 HA 0.03 0.06 0.35 -0.75 4.29 3.98 2oqsA4 GLU 64 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 2oqsA4 GLU 64 HB3 0.02 -0.01 0.13 -0.04 1.99 2.09 2oqsA4 GLU 64 HG2 0.02 -0.04 0.10 -0.04 2.34 2.37 2oqsA4 GLU 64 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 2oqsA4 VAL 65 H 0.03 1.09 0.15 -0.55 8.24 8.95 2oqsA4 VAL 65 HA 0.02 0.09 0.85 -0.75 4.13 4.33 2oqsA4 VAL 65 HB 0.01 -0.14 -0.03 -0.04 2.12 1.92 2oqsA4 VAL 65 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.72 2oqsA4 VAL 65 HG23 0.00 0.05 -0.29 -0.04 0.95 0.67 2oqsA4 THR 66 H 0.02 0.07 0.12 -0.55 8.28 7.95 2oqsA4 THR 66 HA 0.05 0.05 0.53 -0.75 4.39 4.27 2oqsA4 THR 66 HB 0.06 -0.08 0.26 -0.04 4.32 4.52 2oqsA4 THR 66 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 2oqsA4 HIS 67 H 0.13 0.08 0.22 -0.55 8.41 8.30 2oqsA4 HIS 67 HA 0.04 0.31 0.63 -0.75 4.63 4.85 2oqsA4 HIS 67 HB2 0.04 0.09 0.13 -0.04 3.26 3.48 2oqsA4 HIS 67 HB3 0.03 -0.05 0.08 -0.04 3.20 3.22 2oqsA4 HIS 67 HD2 0.06 -0.07 0.12 -0.04 6.97 7.03 2oqsA4 HIS 67 HE1 0.04 -0.00 -0.03 -0.04 7.75 7.71 2oqsA4 GLU 68 H 0.10 0.07 -0.03 -0.55 8.60 8.20 2oqsA4 GLU 68 HA 0.08 0.11 0.34 -0.75 4.29 4.07 2oqsA4 GLU 68 HB2 0.04 -0.06 0.06 -0.04 2.09 2.08 2oqsA4 GLU 68 HB3 0.03 0.08 0.00 -0.04 1.99 2.07 2oqsA4 GLU 68 HG2 0.05 0.08 0.04 -0.04 2.34 2.46 2oqsA4 GLU 68 HG3 0.07 -0.07 0.09 -0.04 2.34 2.40 2oqsA4 GLU 69 H 0.01 0.05 -0.41 -0.55 8.60 7.71 2oqsA4 GLU 69 HA -0.00 0.08 0.37 -0.75 4.29 3.99 2oqsA4 GLU 69 HB2 -0.00 0.06 -0.08 -0.04 2.09 2.03 2oqsA4 GLU 69 HB3 -0.00 0.09 -0.08 -0.04 1.99 1.95 2oqsA4 GLU 69 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2oqsA4 GLU 69 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2oqsA4 ALA 70 H -0.08 0.23 -0.46 -0.55 8.40 7.54 2oqsA4 ALA 70 HA -0.07 0.04 0.32 -0.75 4.34 3.87 2oqsA4 ALA 70 HB3 -0.30 0.05 -0.01 -0.04 1.41 1.12 2oqsA4 VAL 71 H -0.17 0.77 -0.11 -0.55 8.24 8.19 2oqsA4 VAL 71 HA -0.04 0.05 0.44 -0.75 4.13 3.83 2oqsA4 VAL 71 HB 0.08 0.05 0.04 -0.04 2.12 2.24 2oqsA4 VAL 71 HG13 0.06 0.04 -0.09 -0.04 0.97 0.94 2oqsA4 VAL 71 HG23 0.09 -0.01 -0.00 -0.04 0.95 0.98 2oqsA4 THR 72 H -0.01 0.52 -0.17 -0.55 8.28 8.07 2oqsA4 THR 72 HA 0.00 0.04 0.41 -0.75 4.39 4.10 2oqsA4 THR 72 HB 0.00 0.02 0.14 -0.04 4.32 4.43 2oqsA4 THR 72 HG23 0.00 -0.01 -0.11 -0.04 1.22 1.06 2oqsA4 ALA 73 H -0.01 0.56 -0.24 -0.55 8.40 8.17 2oqsA4 ALA 73 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2oqsA4 ALA 73 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2oqsA4 LEU 74 H -0.00 0.35 -0.29 -0.55 8.37 7.87 2oqsA4 LEU 74 HA 0.03 0.02 0.33 -0.75 4.35 3.98 2oqsA4 LEU 74 HB2 0.01 0.11 0.08 -0.04 1.64 1.79 2oqsA4 LEU 74 HB3 -0.01 -0.08 -0.09 -0.04 1.64 1.43 2oqsA4 LEU 74 HG 0.14 -0.04 -0.10 -0.04 1.64 1.60 2oqsA4 LEU 74 HD13 0.26 -0.02 -0.09 -0.04 0.93 1.03 2oqsA4 LEU 74 HD23 0.02 0.07 -0.04 -0.04 0.89 0.90 2oqsA4 LYS 75 H -0.01 0.31 -0.44 -0.55 8.42 7.73 2oqsA4 LYS 75 HA -0.04 0.01 0.48 -0.75 4.32 4.02 2oqsA4 LYS 75 HB2 -0.02 -0.08 0.09 -0.04 1.87 1.82 2oqsA4 LYS 75 HB3 -0.01 0.13 0.21 -0.04 1.79 2.08 2oqsA4 LYS 75 HG2 -0.01 0.04 -0.23 -0.04 1.46 1.22 2oqsA4 LYS 75 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 2oqsA4 LYS 75 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 2oqsA4 LYS 75 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2oqsA4 LYS 75 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2oqsA4 LYS 75 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2oqsA4 ASN 76 H -0.00 0.33 -0.44 -0.55 8.53 7.87 2oqsA4 ASN 76 HA 0.00 0.03 0.48 -0.75 4.76 4.51 2oqsA4 ASN 76 HB2 0.01 0.11 0.12 -0.04 2.88 3.07 2oqsA4 ASN 76 HB3 0.01 0.05 0.23 -0.04 2.79 3.04 2oqsA4 ASN 76 HD21 0.02 0.02 0.14 -0.04 7.03 7.17 2oqsA4 ASN 76 HD22 0.02 -0.06 0.04 -0.04 7.74 7.69 2oqsA4 THR 77 H -0.01 0.64 -0.16 -0.55 8.28 8.21 2oqsA4 THR 77 HA 0.01 0.10 0.87 -0.75 4.39 4.62 2oqsA4 THR 77 HB -0.03 -0.05 -0.18 -0.04 4.32 4.02 2oqsA4 THR 77 HG23 -0.01 0.07 -0.19 -0.04 1.22 1.05 2oqsA4 SER 78 H 0.02 0.15 0.03 -0.55 8.46 8.12 2oqsA4 SER 78 HA 0.00 0.24 0.85 -0.75 4.49 4.83 2oqsA4 SER 78 HB2 0.03 -0.08 0.21 -0.04 3.95 4.08 2oqsA4 SER 78 HB3 0.02 0.02 0.08 -0.04 3.93 4.02 2oqsA4 ASP 79 H 0.06 0.04 0.19 -0.55 8.40 8.14 2oqsA4 ASP 79 HA 0.04 0.28 0.84 -0.75 4.63 5.04 2oqsA4 ASP 79 HB2 0.10 -0.07 0.20 -0.04 2.71 2.90 2oqsA4 ASP 79 HB3 0.15 0.02 0.03 -0.04 2.70 2.86 2oqsA4 PHE 80 H 0.17 0.06 0.22 -0.55 8.34 8.24 2oqsA4 PHE 80 HA 0.02 0.17 0.99 -0.75 4.62 5.05 2oqsA4 PHE 80 HB2 0.03 -0.06 -0.03 -0.04 3.15 3.05 2oqsA4 PHE 80 HB3 0.05 -0.01 -0.08 -0.04 3.06 2.97 2oqsA4 PHE 80 HD2 0.03 -0.03 -0.15 -0.04 7.28 7.09 2oqsA4 PHE 80 HE2 0.02 -0.02 -0.27 -0.04 7.38 7.07 2oqsA4 PHE 80 HZ 0.01 0.04 -0.10 -0.04 7.32 7.23 2oqsA4 VAL 81 H 0.10 0.62 0.25 -0.55 8.24 8.65 2oqsA4 VAL 81 HA 0.13 0.11 0.83 -0.75 4.13 4.45 2oqsA4 VAL 81 HB 0.02 0.07 -0.18 -0.04 2.12 1.99 2oqsA4 VAL 81 HG13 -0.03 0.03 -0.03 -0.04 0.97 0.90 2oqsA4 VAL 81 HG23 0.06 -0.00 -0.15 -0.04 0.95 0.81 2oqsA4 TYR 82 H 0.21 0.15 0.14 -0.55 8.29 8.24 2oqsA4 TYR 82 HA 0.09 0.23 0.92 -0.75 4.56 5.04 2oqsA4 TYR 82 HB2 0.06 0.03 0.06 -0.04 3.06 3.17 2oqsA4 TYR 82 HB3 0.04 -0.17 0.24 -0.04 2.98 3.05 2oqsA4 TYR 82 HD2 0.02 -0.06 -0.13 -0.04 7.15 6.94 2oqsA4 TYR 82 HE2 0.00 0.01 -0.11 -0.04 6.85 6.71 2oqsA4 LEU 83 H -0.13 0.47 0.32 -0.55 8.37 8.48 2oqsA4 LEU 83 HA -0.01 0.12 0.79 -0.75 4.35 4.50 2oqsA4 LEU 83 HB2 -0.03 -0.02 0.06 -0.04 1.64 1.61 2oqsA4 LEU 83 HB3 -0.10 -0.02 0.17 -0.04 1.64 1.66 2oqsA4 LEU 83 HG -0.06 0.11 -0.04 -0.04 1.64 1.61 2oqsA4 LEU 83 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.79 2oqsA4 LEU 83 HD23 -0.10 -0.00 -0.18 -0.04 0.89 0.57 2oqsA4 LYS 84 H -0.01 0.63 0.46 -0.55 8.42 8.95 2oqsA4 LYS 84 HA -0.07 0.28 0.97 -0.75 4.32 4.74 2oqsA4 LYS 84 HB2 0.07 0.11 0.16 -0.04 1.87 2.17 2oqsA4 LYS 84 HB3 0.02 -0.11 -0.04 -0.04 1.79 1.62 2oqsA4 LYS 84 HG2 0.14 0.04 -0.17 -0.04 1.46 1.43 2oqsA4 LYS 84 HG3 0.22 -0.05 -0.14 -0.04 1.46 1.44 2oqsA4 LYS 84 HD2 0.10 -0.03 -0.10 -0.04 1.69 1.61 2oqsA4 LYS 84 HD3 0.04 0.03 -0.08 -0.04 1.68 1.62 2oqsA4 LYS 84 HE2 0.04 0.07 -0.09 -0.04 2.99 2.96 2oqsA4 LYS 84 HE3 0.02 0.06 -0.18 -0.04 2.99 2.84 2oqsA4 VAL 85 H -0.05 0.54 0.23 -0.55 8.24 8.41 2oqsA4 VAL 85 HA -0.09 -0.13 1.14 -0.75 4.13 4.30 2oqsA4 VAL 85 HB -0.07 0.16 0.11 -0.04 2.12 2.27 2oqsA4 VAL 85 HG13 -0.11 -0.09 0.10 -0.04 0.97 0.83 2oqsA4 VAL 85 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.62 2oqsA4 ALA 86 H -0.10 0.13 0.05 -0.55 8.40 7.93 2oqsA4 ALA 86 HA -0.03 0.13 0.69 -0.75 4.34 4.38 2oqsA4 ALA 86 HB3 -0.03 -0.02 -0.03 -0.04 1.41 1.29 2oqsA4 LYS 87 H -0.02 0.12 0.14 -0.55 8.42 8.12 2oqsA4 LYS 87 HA -0.02 0.21 0.78 -0.75 4.32 4.54 2oqsA4 LYS 87 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.93 2oqsA4 LYS 87 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.78 2oqsA4 LYS 87 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 2oqsA4 LYS 87 HG3 -0.02 0.11 -0.02 -0.04 1.46 1.49 2oqsA4 LYS 87 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.62 2oqsA4 LYS 87 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.63 2oqsA4 LYS 87 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 2oqsA4 LYS 87 HE3 -0.01 0.11 0.03 -0.04 2.99 3.07 2oqsA4 PRO 88 HA 0.03 -0.06 0.40 -0.51 4.44 4.30 2oqsA4 PRO 88 HB2 0.04 0.04 -0.08 -0.04 2.28 2.24 2oqsA4 PRO 88 HB3 0.06 -0.01 0.04 -0.04 2.02 2.08 2oqsA4 PRO 88 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 2oqsA4 PRO 88 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2oqsA4 PRO 88 HD2 0.00 0.09 0.27 -0.04 3.68 4.00 2oqsA4 PRO 88 HD3 0.00 0.30 0.26 -0.04 3.65 4.17 2oqsA4 THR 89 H 0.01 -0.04 0.10 -0.55 8.28 7.81 2oqsA4 THR 89 HA 0.01 0.21 0.78 -0.75 4.39 4.63 2oqsA4 THR 89 HB -0.03 -0.08 0.06 -0.04 4.32 4.24 2oqsA4 THR 89 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 2oqsA4 GLY 90 H -0.03 0.08 0.03 -0.55 8.43 7.97 2oqsA4 GLY 90 HA2 0.03 -0.04 0.37 -0.51 4.01 3.86 2oqsA4 GLY 90 HA3 -0.19 0.22 0.66 -0.51 4.01 4.19 2oqsA4 SER 91 H 0.03 0.14 0.13 -0.55 8.46 8.21 2oqsA4 SER 91 HA -0.04 0.12 0.45 -0.75 4.49 4.27 2oqsA4 SER 91 HB2 0.02 0.07 0.04 -0.04 3.95 4.04 2oqsA4 SER 91 HB3 0.02 -0.01 0.12 -0.04 3.93 4.01 2oqsA4 HIS 92 H 0.10 -0.01 -0.23 -0.55 8.41 7.73 2oqsA4 HIS 92 HA 0.01 0.09 0.18 -0.75 4.63 4.15 2oqsA4 HIS 92 HB2 0.00 0.04 0.03 -0.04 3.26 3.30 2oqsA4 HIS 92 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 2oqsA4 HIS 92 HD2 0.00 0.02 -0.02 -0.04 6.97 6.93 2oqsA4 HIS 92 HE1 0.01 0.07 0.05 -0.04 7.75 7.83