============================================================================= 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 1.852 4.819 2.977 -99.200 -91.000 HIS 24 0.900 -2.226 -4.902 8.303 -99.200 -91.000 TYR 32 0.840 -4.610 -6.286 3.480 -99.200 -91.000 HIS 43 0.900 -3.424 12.789 8.115 -99.200 -91.000 HIS 67 0.900 7.013 -5.581 5.890 -99.200 -91.000 PHE 80 1.000 2.706 12.494 -8.819 -99.200 -91.000 TYR 82 0.840 -0.689 3.902 -11.394 -99.200 -91.000 HIS 92 0.900 -13.051 -16.840 0.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqsA24 MET 1 HA -0.03 -0.08 0.23 -0.75 4.52 3.89 2oqsA24 MET 1 HB2 -0.03 0.01 0.11 -0.04 2.15 2.20 2oqsA24 MET 1 HB3 -0.05 -0.05 0.10 -0.04 2.03 1.99 2oqsA24 MET 1 HG2 -0.05 -0.01 -0.05 -0.04 2.63 2.48 2oqsA24 MET 1 HG3 -0.03 0.01 0.03 -0.04 2.56 2.53 2oqsA24 MET 1 HE3 -0.07 -0.01 -0.07 -0.04 2.10 1.90 2oqsA24 GLU 2 H -0.05 0.16 0.08 -0.55 8.60 8.24 2oqsA24 GLU 2 HA -0.28 0.21 1.00 -0.75 4.29 4.46 2oqsA24 GLU 2 HB2 -0.35 -0.03 -0.05 -0.04 2.09 1.62 2oqsA24 GLU 2 HB3 0.03 0.05 -0.08 -0.04 1.99 1.96 2oqsA24 GLU 2 HG2 -0.00 -0.02 0.14 -0.04 2.34 2.43 2oqsA24 GLU 2 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2oqsA24 ILE 3 H -0.30 0.59 0.20 -0.55 8.25 8.20 2oqsA24 ILE 3 HA -0.08 0.14 0.80 -0.75 4.18 4.27 2oqsA24 ILE 3 HB -0.13 0.03 0.25 -0.04 1.89 1.99 2oqsA24 ILE 3 HG12 -0.08 0.00 -0.10 -0.04 1.49 1.27 2oqsA24 ILE 3 HG13 -0.11 -0.03 -0.19 -0.04 1.21 0.84 2oqsA24 ILE 3 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2oqsA24 ILE 3 HD13 -0.11 -0.02 -0.13 -0.04 0.88 0.59 2oqsA24 LYS 4 H -0.00 0.28 0.10 -0.55 8.42 8.24 2oqsA24 LYS 4 HA 0.15 0.25 0.86 -0.75 4.32 4.82 2oqsA24 LYS 4 HB2 0.17 0.01 0.20 -0.04 1.87 2.21 2oqsA24 LYS 4 HB3 0.44 0.00 0.05 -0.04 1.79 2.25 2oqsA24 LYS 4 HG2 0.19 -0.01 -0.04 -0.04 1.46 1.56 2oqsA24 LYS 4 HG3 0.19 -0.04 -0.14 -0.04 1.46 1.43 2oqsA24 LYS 4 HD2 0.13 -0.03 -0.11 -0.04 1.69 1.64 2oqsA24 LYS 4 HD3 0.05 0.08 0.01 -0.04 1.68 1.78 2oqsA24 LYS 4 HE2 0.08 -0.02 -0.02 -0.04 2.99 2.99 2oqsA24 LYS 4 HE3 0.09 0.00 -0.00 -0.04 2.99 3.04 2oqsA24 LEU 5 H 0.04 0.63 0.34 -0.55 8.37 8.84 2oqsA24 LEU 5 HA -0.09 0.08 0.69 -0.75 4.35 4.28 2oqsA24 LEU 5 HB2 -0.01 0.03 0.11 -0.04 1.64 1.73 2oqsA24 LEU 5 HB3 -0.06 0.13 -0.03 -0.04 1.64 1.64 2oqsA24 LEU 5 HG -0.01 -0.04 -0.14 -0.04 1.64 1.40 2oqsA24 LEU 5 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.86 2oqsA24 LEU 5 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.81 2oqsA24 ILE 6 H -0.26 0.10 0.20 -0.55 8.25 7.73 2oqsA24 ILE 6 HA -1.20 0.13 0.69 -0.75 4.18 3.04 2oqsA24 ILE 6 HB -0.20 -0.03 0.14 -0.04 1.89 1.76 2oqsA24 ILE 6 HG12 -0.06 0.02 0.05 -0.04 1.49 1.45 2oqsA24 ILE 6 HG13 -0.95 0.01 0.00 -0.04 1.21 0.24 2oqsA24 ILE 6 HG23 -0.12 -0.00 -0.22 -0.04 0.93 0.55 2oqsA24 ILE 6 HD13 0.07 0.00 0.02 -0.04 0.88 0.94 2oqsA24 LYS 7 H -0.25 0.38 0.22 -0.55 8.42 8.23 2oqsA24 LYS 7 HA -0.10 0.12 0.88 -0.75 4.32 4.47 2oqsA24 LYS 7 HB2 -0.07 -0.10 -0.46 -0.04 1.87 1.20 2oqsA24 LYS 7 HB3 -0.05 0.11 -0.03 -0.04 1.79 1.79 2oqsA24 LYS 7 HG2 -0.02 0.14 -0.28 -0.04 1.46 1.26 2oqsA24 LYS 7 HG3 -0.03 0.02 -0.28 -0.04 1.46 1.12 2oqsA24 LYS 7 HD2 -0.06 -0.12 0.02 -0.04 1.69 1.49 2oqsA24 LYS 7 HD3 -0.05 -0.04 -0.20 -0.04 1.68 1.35 2oqsA24 LYS 7 HE2 -0.03 0.05 -0.10 -0.04 2.99 2.87 2oqsA24 LYS 7 HE3 -0.04 0.15 -0.11 -0.04 2.99 2.94 2oqsA24 GLY 8 H -0.06 0.11 0.11 -0.55 8.43 8.05 2oqsA24 GLY 8 HA2 -0.03 0.26 0.87 -0.51 4.01 4.61 2oqsA24 GLY 8 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 2oqsA24 PRO 9 HA -0.02 0.11 0.36 -0.51 4.44 4.38 2oqsA24 PRO 9 HB2 -0.02 0.00 0.03 -0.04 2.28 2.25 2oqsA24 PRO 9 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2oqsA24 PRO 9 HG2 -0.01 0.04 0.09 -0.04 2.03 2.11 2oqsA24 PRO 9 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2oqsA24 PRO 9 HD2 -0.02 0.07 0.19 -0.04 3.68 3.88 2oqsA24 PRO 9 HD3 -0.01 0.17 0.22 -0.04 3.65 3.98 2oqsA24 LYS 10 H -0.03 0.04 -0.22 -0.55 8.42 7.65 2oqsA24 LYS 10 HA -0.04 0.13 0.53 -0.75 4.32 4.19 2oqsA24 LYS 10 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.85 2oqsA24 LYS 10 HB3 -0.05 -0.07 -0.15 -0.04 1.79 1.49 2oqsA24 LYS 10 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.36 2oqsA24 LYS 10 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.34 2oqsA24 LYS 10 HD2 -0.02 0.02 -0.03 -0.04 1.69 1.61 2oqsA24 LYS 10 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 2oqsA24 LYS 10 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.80 2oqsA24 LYS 10 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2oqsA24 GLY 11 H -0.05 0.02 -0.11 -0.55 8.43 7.74 2oqsA24 GLY 11 HA2 -0.07 0.11 0.27 -0.51 4.01 3.81 2oqsA24 GLY 11 HA3 -0.08 0.19 0.93 -0.51 4.01 4.54 2oqsA24 LEU 12 H -0.18 0.21 0.09 -0.55 8.37 7.94 2oqsA24 LEU 12 HA -0.11 0.20 0.69 -0.75 4.35 4.37 2oqsA24 LEU 12 HB2 -0.57 0.01 0.14 -0.04 1.64 1.17 2oqsA24 LEU 12 HB3 -1.76 -0.06 -0.08 -0.04 1.64 -0.30 2oqsA24 LEU 12 HG -0.10 -0.03 -0.05 -0.04 1.64 1.43 2oqsA24 LEU 12 HD13 -0.11 0.08 -0.15 -0.04 0.93 0.70 2oqsA24 LEU 12 HD23 -0.32 0.01 -0.12 -0.04 0.89 0.43 2oqsA24 GLY 13 H -0.25 0.17 0.07 -0.55 8.43 7.87 2oqsA24 GLY 13 HA2 -0.07 0.11 0.28 -0.51 4.01 3.82 2oqsA24 GLY 13 HA3 -0.00 0.01 0.56 -0.51 4.01 4.07 2oqsA24 PHE 14 H -0.39 0.19 0.09 -0.55 8.34 7.68 2oqsA24 PHE 14 HA 0.01 0.06 0.72 -0.75 4.62 4.66 2oqsA24 PHE 14 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 2oqsA24 PHE 14 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 2oqsA24 PHE 14 HD2 -0.01 0.06 -0.35 -0.04 7.28 6.94 2oqsA24 PHE 14 HE2 -0.03 0.03 -0.15 -0.04 7.38 7.19 2oqsA24 PHE 14 HZ -0.03 0.07 -0.12 -0.04 7.32 7.20 2oqsA24 SER 15 H 0.32 0.23 0.25 -0.55 8.46 8.71 2oqsA24 SER 15 HA 0.12 0.23 0.91 -0.75 4.49 5.00 2oqsA24 SER 15 HB2 0.12 0.05 0.14 -0.04 3.95 4.22 2oqsA24 SER 15 HB3 0.08 0.08 0.01 -0.04 3.93 4.06 2oqsA24 ILE 16 H 0.15 0.31 0.24 -0.55 8.25 8.40 2oqsA24 ILE 16 HA 0.03 0.15 0.83 -0.75 4.18 4.44 2oqsA24 ILE 16 HB 0.02 0.05 -0.07 -0.04 1.89 1.85 2oqsA24 ILE 16 HG12 -0.09 0.06 -0.61 -0.04 1.49 0.81 2oqsA24 ILE 16 HG13 -0.04 0.07 -0.26 -0.04 1.21 0.94 2oqsA24 ILE 16 HG23 0.23 -0.01 -0.43 -0.04 0.93 0.68 2oqsA24 ILE 16 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 2oqsA24 ALA 17 H 0.03 0.49 0.37 -0.55 8.40 8.74 2oqsA24 ALA 17 HA 0.46 0.17 0.83 -0.75 4.34 5.04 2oqsA24 ALA 17 HB3 0.29 0.01 -0.00 -0.04 1.41 1.67 2oqsA24 GLY 18 H 0.32 0.42 0.12 -0.55 8.43 8.75 2oqsA24 GLY 18 HA2 0.13 0.23 0.37 -0.51 4.01 4.23 2oqsA24 GLY 18 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 2oqsA24 GLY 19 H 0.09 0.28 0.09 -0.55 8.43 8.34 2oqsA24 GLY 19 HA2 0.06 0.11 0.34 -0.51 4.01 4.01 2oqsA24 GLY 19 HA3 0.08 -0.02 0.83 -0.51 4.01 4.39 2oqsA24 VAL 20 H 0.04 0.15 0.10 -0.55 8.24 7.98 2oqsA24 VAL 20 HA 0.04 0.04 0.48 -0.75 4.13 3.93 2oqsA24 VAL 20 HB 0.03 0.04 0.12 -0.04 2.12 2.27 2oqsA24 VAL 20 HG13 0.03 0.00 0.00 -0.04 0.97 0.97 2oqsA24 VAL 20 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2oqsA24 GLY 21 H 0.02 0.15 0.17 -0.55 8.43 8.23 2oqsA24 GLY 21 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 2oqsA24 GLY 21 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 2oqsA24 ASN 22 H 0.05 0.22 -0.92 -0.55 8.53 7.33 2oqsA24 ASN 22 HA 0.02 0.20 0.67 -0.75 4.76 4.89 2oqsA24 ASN 22 HB2 0.08 -0.05 0.14 -0.04 2.88 3.01 2oqsA24 ASN 22 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.76 2oqsA24 ASN 22 HD21 0.07 -0.11 0.01 -0.04 7.03 6.96 2oqsA24 ASN 22 HD22 0.03 0.05 -0.11 -0.04 7.74 7.67 2oqsA24 GLN 23 H 0.05 -0.12 -0.02 -0.55 8.47 7.82 2oqsA24 GLN 23 HA 0.11 -0.01 0.42 -0.75 4.36 4.13 2oqsA24 GLN 23 HB2 0.03 0.03 -0.07 -0.04 2.15 2.11 2oqsA24 GLN 23 HB3 0.05 0.01 -0.04 -0.04 2.02 2.01 2oqsA24 GLN 23 HG2 0.02 -0.04 -0.12 -0.04 2.40 2.21 2oqsA24 GLN 23 HG3 0.02 -0.13 0.02 -0.04 2.39 2.26 2oqsA24 GLN 23 HE21 -0.00 -0.05 -0.13 -0.04 6.97 6.75 2oqsA24 GLN 23 HE22 -0.03 0.06 -0.18 -0.04 7.69 7.50 2oqsA24 HIS 24 H 0.15 0.19 0.12 -0.55 8.41 8.32 2oqsA24 HIS 24 HA -0.01 0.17 0.59 -0.75 4.63 4.62 2oqsA24 HIS 24 HB2 0.10 -0.09 0.04 -0.04 3.26 3.27 2oqsA24 HIS 24 HB3 -0.15 0.05 -0.02 -0.04 3.20 3.04 2oqsA24 HIS 24 HD2 -0.30 0.03 -0.18 -0.04 6.97 6.47 2oqsA24 HIS 24 HE1 0.05 -0.04 -0.09 -0.04 7.75 7.62 2oqsA24 ILE 25 H -0.08 0.09 -0.04 -0.55 8.25 7.67 2oqsA24 ILE 25 HA -0.18 0.21 0.66 -0.75 4.18 4.11 2oqsA24 ILE 25 HB -0.36 -0.04 0.00 -0.04 1.89 1.45 2oqsA24 ILE 25 HG12 -0.32 0.27 -0.25 -0.04 1.49 1.15 2oqsA24 ILE 25 HG13 -0.71 -0.17 -0.51 -0.04 1.21 -0.22 2oqsA24 ILE 25 HG23 -0.13 0.03 -0.03 -0.04 0.93 0.77 2oqsA24 ILE 25 HD13 -0.40 0.00 -0.07 -0.04 0.88 0.38 2oqsA24 PRO 26 HA -0.02 -0.04 0.34 -0.51 4.44 4.22 2oqsA24 PRO 26 HB2 -0.01 0.04 -0.02 -0.04 2.28 2.25 2oqsA24 PRO 26 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2oqsA24 PRO 26 HG2 -0.03 0.04 0.10 -0.04 2.03 2.10 2oqsA24 PRO 26 HG3 -0.04 0.06 0.06 -0.04 2.03 2.07 2oqsA24 PRO 26 HD2 -0.10 0.15 0.19 -0.04 3.68 3.88 2oqsA24 PRO 26 HD3 -0.08 0.16 0.04 -0.04 3.65 3.73 2oqsA24 GLY 27 H 0.01 0.10 0.07 -0.55 8.43 8.07 2oqsA24 GLY 27 HA2 0.04 -0.00 0.37 -0.51 4.01 3.91 2oqsA24 GLY 27 HA3 0.04 0.23 0.83 -0.51 4.01 4.61 2oqsA24 ASP 28 H 0.02 0.40 -0.39 -0.55 8.40 7.89 2oqsA24 ASP 28 HA 0.07 0.16 0.99 -0.75 4.63 5.10 2oqsA24 ASP 28 HB2 0.10 0.04 -0.00 -0.04 2.71 2.80 2oqsA24 ASP 28 HB3 0.22 -0.04 0.07 -0.04 2.70 2.90 2oqsA24 ASN 29 H 0.07 0.23 0.10 -0.55 8.53 8.38 2oqsA24 ASN 29 HA 0.08 0.06 0.54 -0.75 4.76 4.69 2oqsA24 ASN 29 HB2 0.05 0.14 0.14 -0.04 2.88 3.17 2oqsA24 ASN 29 HB3 0.06 -0.15 0.14 -0.04 2.79 2.80 2oqsA24 ASN 29 HD21 0.05 -0.01 -0.39 -0.04 7.03 6.64 2oqsA24 ASN 29 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.64 2oqsA24 SER 30 H 0.21 0.03 -0.83 -0.55 8.46 7.33 2oqsA24 SER 30 HA 0.07 0.14 0.65 -0.75 4.49 4.59 2oqsA24 SER 30 HB2 -0.09 -0.01 0.00 -0.04 3.95 3.81 2oqsA24 SER 30 HB3 0.00 0.04 0.11 -0.04 3.93 4.05 2oqsA24 ILE 31 H -0.05 0.29 0.34 -0.55 8.25 8.29 2oqsA24 ILE 31 HA 0.10 0.43 1.24 -0.75 4.18 5.19 2oqsA24 ILE 31 HB -0.05 0.01 0.30 -0.04 1.89 2.11 2oqsA24 ILE 31 HG12 -0.06 -0.11 0.03 -0.04 1.49 1.31 2oqsA24 ILE 31 HG13 -0.06 0.13 0.00 -0.04 1.21 1.24 2oqsA24 ILE 31 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.71 2oqsA24 ILE 31 HD13 0.01 -0.08 -0.24 -0.04 0.88 0.53 2oqsA24 TYR 32 H 0.17 0.30 0.26 -0.55 8.29 8.47 2oqsA24 TYR 32 HA -0.15 0.41 1.04 -0.75 4.56 5.10 2oqsA24 TYR 32 HB2 -0.56 -0.10 -0.02 -0.04 3.06 2.34 2oqsA24 TYR 32 HB3 -0.37 0.05 -0.09 -0.04 2.98 2.53 2oqsA24 TYR 32 HD2 0.03 0.11 -0.37 -0.04 7.15 6.88 2oqsA24 TYR 32 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 2oqsA24 VAL 33 H -0.13 0.31 0.15 -0.55 8.24 8.02 2oqsA24 VAL 33 HA -0.05 0.26 0.77 -0.75 4.13 4.35 2oqsA24 VAL 33 HB -0.14 -0.07 0.03 -0.04 2.12 1.91 2oqsA24 VAL 33 HG13 -0.07 -0.01 -0.22 -0.04 0.97 0.63 2oqsA24 VAL 33 HG23 -0.38 0.01 -0.10 -0.04 0.95 0.44 2oqsA24 THR 34 H 0.04 0.22 -0.18 -0.55 8.28 7.80 2oqsA24 THR 34 HA 0.20 0.21 0.71 -0.75 4.39 4.76 2oqsA24 THR 34 HB 0.23 0.05 -0.00 -0.04 4.32 4.55 2oqsA24 THR 34 HG23 0.14 0.03 -0.28 -0.04 1.22 1.06 2oqsA24 LYS 35 H 0.10 0.05 -0.01 -0.55 8.42 8.00 2oqsA24 LYS 35 HA 0.07 0.13 0.51 -0.75 4.32 4.28 2oqsA24 LYS 35 HB2 0.07 0.19 -0.22 -0.04 1.87 1.87 2oqsA24 LYS 35 HB3 0.08 -0.08 -0.06 -0.04 1.79 1.69 2oqsA24 LYS 35 HG2 0.06 -0.04 -0.41 -0.04 1.46 1.02 2oqsA24 LYS 35 HG3 0.05 0.05 -0.03 -0.04 1.46 1.49 2oqsA24 LYS 35 HD2 0.03 0.02 -0.07 -0.04 1.69 1.64 2oqsA24 LYS 35 HD3 0.04 0.02 -0.08 -0.04 1.68 1.62 2oqsA24 LYS 35 HE2 0.04 -0.05 -0.14 -0.04 2.99 2.80 2oqsA24 LYS 35 HE3 0.02 -0.01 -0.14 -0.04 2.99 2.83 2oqsA24 ILE 36 H 0.08 0.22 0.08 -0.55 8.25 8.08 2oqsA24 ILE 36 HA 0.21 0.04 1.04 -0.75 4.18 4.71 2oqsA24 ILE 36 HB 0.12 0.03 0.11 -0.04 1.89 2.10 2oqsA24 ILE 36 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.26 2oqsA24 ILE 36 HG13 0.02 -0.08 -0.13 -0.04 1.21 0.98 2oqsA24 ILE 36 HG23 0.18 0.07 -0.09 -0.04 0.93 1.05 2oqsA24 ILE 36 HD13 -0.07 -0.02 -0.24 -0.04 0.88 0.52 2oqsA24 ILE 37 H 0.11 0.42 0.27 -0.55 8.25 8.50 2oqsA24 ILE 37 HA -0.01 0.03 0.47 -0.75 4.18 3.92 2oqsA24 ILE 37 HB 0.00 -0.02 -0.01 -0.04 1.89 1.82 2oqsA24 ILE 37 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.38 2oqsA24 ILE 37 HG13 0.00 0.01 -0.10 -0.04 1.21 1.08 2oqsA24 ILE 37 HG23 -0.05 0.03 -0.08 -0.04 0.93 0.80 2oqsA24 ILE 37 HD13 0.02 -0.04 -0.29 -0.04 0.88 0.53 2oqsA24 GLU 38 H -0.12 0.09 0.16 -0.55 8.60 8.18 2oqsA24 GLU 38 HA -1.03 0.06 0.43 -0.75 4.29 3.00 2oqsA24 GLU 38 HB2 -0.17 0.01 0.15 -0.04 2.09 2.05 2oqsA24 GLU 38 HB3 -0.15 0.02 0.01 -0.04 1.99 1.83 2oqsA24 GLU 38 HG2 -0.51 -0.02 0.10 -0.04 2.34 1.87 2oqsA24 GLU 38 HG3 -0.11 0.02 0.04 -0.04 2.34 2.25 2oqsA24 GLY 39 H -0.53 0.15 0.14 -0.55 8.43 7.64 2oqsA24 GLY 39 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 2oqsA24 GLY 39 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 2oqsA24 GLY 40 H -0.01 0.17 -0.39 -0.55 8.43 7.66 2oqsA24 GLY 40 HA2 0.02 0.11 0.54 -0.51 4.01 4.16 2oqsA24 GLY 40 HA3 0.07 0.14 0.35 -0.51 4.01 4.06 2oqsA24 ALA 41 H 0.05 0.29 0.03 -0.55 8.40 8.22 2oqsA24 ALA 41 HA 0.03 0.04 0.38 -0.75 4.34 4.04 2oqsA24 ALA 41 HB3 0.06 0.05 0.25 -0.04 1.41 1.73 2oqsA24 ALA 42 H 0.28 0.29 -0.09 -0.55 8.40 8.34 2oqsA24 ALA 42 HA 0.01 0.03 0.44 -0.75 4.34 4.06 2oqsA24 ALA 42 HB3 -0.08 0.03 -0.04 -0.04 1.41 1.28 2oqsA24 HIS 43 H 0.20 0.08 -0.22 -0.55 8.41 7.93 2oqsA24 HIS 43 HA 0.01 0.07 0.32 -0.75 4.63 4.27 2oqsA24 HIS 43 HB2 0.04 0.14 0.03 -0.04 3.26 3.44 2oqsA24 HIS 43 HB3 0.03 -0.09 0.12 -0.04 3.20 3.22 2oqsA24 HIS 43 HD2 0.02 0.05 -0.08 -0.04 6.97 6.91 2oqsA24 HIS 43 HE1 0.01 0.04 0.00 -0.04 7.75 7.76 2oqsA24 LYS 44 H 0.14 0.76 -0.25 -0.55 8.42 8.51 2oqsA24 LYS 44 HA 0.03 0.01 0.39 -0.75 4.32 4.00 2oqsA24 LYS 44 HB2 0.05 0.12 0.01 -0.04 1.87 2.00 2oqsA24 LYS 44 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.70 2oqsA24 LYS 44 HG2 0.08 -0.05 -0.03 -0.04 1.46 1.43 2oqsA24 LYS 44 HG3 0.14 -0.13 -0.18 -0.04 1.46 1.25 2oqsA24 LYS 44 HD2 0.04 0.09 -0.36 -0.04 1.69 1.41 2oqsA24 LYS 44 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.54 2oqsA24 LYS 44 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2oqsA24 LYS 44 HE3 0.04 -0.11 0.03 -0.04 2.99 2.91 2oqsA24 ASP 45 H 0.01 0.34 -0.24 -0.55 8.40 7.97 2oqsA24 ASP 45 HA -0.01 0.02 0.46 -0.75 4.63 4.35 2oqsA24 ASP 45 HB2 -0.00 0.26 0.24 -0.04 2.71 3.16 2oqsA24 ASP 45 HB3 -0.03 -0.15 0.18 -0.04 2.70 2.66 2oqsA24 GLY 46 H -0.05 0.70 -0.03 -0.55 8.43 8.50 2oqsA24 GLY 46 HA2 -0.09 0.06 0.28 -0.51 4.01 3.75 2oqsA24 GLY 46 HA3 -0.06 0.16 0.61 -0.51 4.01 4.21 2oqsA24 LYS 47 H -0.05 0.10 -0.58 -0.55 8.42 7.34 2oqsA24 LYS 47 HA -0.05 0.10 0.36 -0.75 4.32 3.97 2oqsA24 LYS 47 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.77 2oqsA24 LYS 47 HB3 -0.06 -0.02 -0.11 -0.04 1.79 1.56 2oqsA24 LYS 47 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.35 2oqsA24 LYS 47 HG3 -0.04 0.05 -0.02 -0.04 1.46 1.41 2oqsA24 LYS 47 HD2 -0.02 0.08 -0.00 -0.04 1.69 1.70 2oqsA24 LYS 47 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.54 2oqsA24 LYS 47 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2oqsA24 LYS 47 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2oqsA24 LEU 48 H -0.08 0.04 -0.16 -0.55 8.37 7.61 2oqsA24 LEU 48 HA -0.12 0.10 0.60 -0.75 4.35 4.17 2oqsA24 LEU 48 HB2 -0.16 -0.02 0.00 -0.04 1.64 1.43 2oqsA24 LEU 48 HB3 -0.20 -0.07 -0.03 -0.04 1.64 1.30 2oqsA24 LEU 48 HG -0.21 0.04 -0.07 -0.04 1.64 1.36 2oqsA24 LEU 48 HD13 -0.43 -0.00 -0.12 -0.04 0.93 0.34 2oqsA24 LEU 48 HD23 -0.35 0.00 -0.35 -0.04 0.89 0.15 2oqsA24 GLN 49 H -0.09 0.21 0.14 -0.55 8.47 8.18 2oqsA24 GLN 49 HA -0.05 0.12 0.76 -0.75 4.36 4.43 2oqsA24 GLN 49 HB2 -0.02 0.00 0.00 -0.04 2.15 2.09 2oqsA24 GLN 49 HB3 -0.04 0.15 -0.20 -0.04 2.02 1.88 2oqsA24 GLN 49 HG2 -0.03 -0.08 -0.14 -0.04 2.40 2.11 2oqsA24 GLN 49 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.27 2oqsA24 GLN 49 HE21 -0.06 -0.18 0.11 -0.04 6.97 6.80 2oqsA24 GLN 49 HE22 -0.06 0.12 0.12 -0.04 7.69 7.83 2oqsA24 ILE 50 H -0.01 0.13 0.05 -0.55 8.25 7.86 2oqsA24 ILE 50 HA -0.01 -0.01 0.31 -0.75 4.18 3.71 2oqsA24 ILE 50 HB 0.07 0.13 -0.06 -0.04 1.89 1.99 2oqsA24 ILE 50 HG12 0.03 -0.01 0.05 -0.04 1.49 1.51 2oqsA24 ILE 50 HG13 0.02 -0.07 0.11 -0.04 1.21 1.23 2oqsA24 ILE 50 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.68 2oqsA24 ILE 50 HD13 0.04 0.02 -0.02 -0.04 0.88 0.87 2oqsA24 GLY 51 H 0.03 0.18 0.28 -0.55 8.43 8.37 2oqsA24 GLY 51 HA2 0.22 0.00 0.35 -0.51 4.01 4.07 2oqsA24 GLY 51 HA3 0.10 0.19 0.86 -0.51 4.01 4.65 2oqsA24 ASP 52 H -0.02 0.40 0.10 -0.55 8.40 8.33 2oqsA24 ASP 52 HA -0.05 0.09 0.48 -0.75 4.63 4.39 2oqsA24 ASP 52 HB2 -0.13 0.03 0.03 -0.04 2.71 2.59 2oqsA24 ASP 52 HB3 -0.08 0.06 0.12 -0.04 2.70 2.76 2oqsA24 LYS 53 H -0.23 0.14 0.16 -0.55 8.42 7.93 2oqsA24 LYS 53 HA -0.98 0.30 0.92 -0.75 4.32 3.81 2oqsA24 LYS 53 HB2 -0.44 -0.04 -0.06 -0.04 1.87 1.29 2oqsA24 LYS 53 HB3 -1.42 0.03 -0.04 -0.04 1.79 0.31 2oqsA24 LYS 53 HG2 -0.18 -0.08 0.05 -0.04 1.46 1.21 2oqsA24 LYS 53 HG3 -0.12 0.05 0.06 -0.04 1.46 1.41 2oqsA24 LYS 53 HD2 -0.14 0.03 0.01 -0.04 1.69 1.55 2oqsA24 LYS 53 HD3 -0.05 -0.03 0.10 -0.04 1.68 1.66 2oqsA24 LYS 53 HE2 0.06 -0.02 0.07 -0.04 2.99 3.06 2oqsA24 LYS 53 HE3 0.28 -0.04 -0.01 -0.04 2.99 3.18 2oqsA24 LEU 54 H -0.35 0.61 0.31 -0.55 8.37 8.40 2oqsA24 LEU 54 HA -0.14 0.13 0.96 -0.75 4.35 4.54 2oqsA24 LEU 54 HB2 -0.12 0.18 0.26 -0.04 1.64 1.92 2oqsA24 LEU 54 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 2oqsA24 LEU 54 HG -0.12 -0.02 -0.15 -0.04 1.64 1.31 2oqsA24 LEU 54 HD13 -0.05 -0.00 -0.14 -0.04 0.93 0.70 2oqsA24 LEU 54 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.68 2oqsA24 LEU 55 H -0.08 0.36 0.46 -0.55 8.37 8.56 2oqsA24 LEU 55 HA -0.04 0.04 0.45 -0.75 4.35 4.05 2oqsA24 LEU 55 HB2 -0.04 -0.04 -0.14 -0.04 1.64 1.38 2oqsA24 LEU 55 HB3 -0.03 -0.00 -0.39 -0.04 1.64 1.18 2oqsA24 LEU 55 HG -0.01 -0.06 -0.14 -0.04 1.64 1.39 2oqsA24 LEU 55 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 2oqsA24 LEU 55 HD23 0.01 0.02 -0.22 -0.04 0.89 0.67 2oqsA24 ALA 56 H -0.02 0.53 0.22 -0.55 8.40 8.59 2oqsA24 ALA 56 HA 0.01 -0.01 0.85 -0.75 4.34 4.43 2oqsA24 ALA 56 HB3 0.04 0.00 -0.23 -0.04 1.41 1.18 2oqsA24 VAL 57 H 0.03 0.87 0.15 -0.55 8.24 8.75 2oqsA24 VAL 57 HA 0.07 0.19 1.00 -0.75 4.13 4.64 2oqsA24 VAL 57 HB 0.02 -0.02 0.01 -0.04 2.12 2.09 2oqsA24 VAL 57 HG13 0.05 0.02 -0.26 -0.04 0.97 0.73 2oqsA24 VAL 57 HG23 0.01 -0.00 -0.26 -0.04 0.95 0.65 2oqsA24 ASN 58 H 0.16 0.51 0.23 -0.55 8.53 8.88 2oqsA24 ASN 58 HA 0.09 -0.00 0.40 -0.75 4.76 4.48 2oqsA24 ASN 58 HB2 0.04 0.23 0.18 -0.04 2.88 3.29 2oqsA24 ASN 58 HB3 0.04 -0.03 0.26 -0.04 2.79 3.02 2oqsA24 ASN 58 HD21 0.09 -0.05 0.12 -0.04 7.03 7.15 2oqsA24 ASN 58 HD22 0.10 -0.03 0.13 -0.04 7.74 7.90 2oqsA24 ASN 59 H 0.07 0.09 -0.13 -0.55 8.53 8.02 2oqsA24 ASN 59 HA 0.00 -0.01 0.24 -0.75 4.76 4.25 2oqsA24 ASN 59 HB2 -0.02 0.02 -0.42 -0.04 2.88 2.42 2oqsA24 ASN 59 HB3 -0.01 0.06 0.13 -0.04 2.79 2.93 2oqsA24 ASN 59 HD21 -0.01 0.00 0.08 -0.04 7.03 7.06 2oqsA24 ASN 59 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 2oqsA24 VAL 60 H 0.03 0.30 -0.89 -0.55 8.24 7.14 2oqsA24 VAL 60 HA 0.01 0.14 0.74 -0.75 4.13 4.26 2oqsA24 VAL 60 HB 0.01 -0.03 0.04 -0.04 2.12 2.10 2oqsA24 VAL 60 HG13 0.01 0.04 -0.04 -0.04 0.97 0.94 2oqsA24 VAL 60 HG23 0.02 -0.05 -0.04 -0.04 0.95 0.84 2oqsA24 CYS 61 H 0.01 0.15 0.16 -0.55 8.50 8.27 2oqsA24 CYS 61 HA 0.01 0.22 0.86 -0.75 4.58 4.91 2oqsA24 CYS 61 HB2 0.01 0.03 0.14 -0.04 2.97 3.11 2oqsA24 CYS 61 HB3 0.01 0.06 0.11 -0.04 2.97 3.11 2oqsA24 LEU 62 H -0.01 0.64 -0.02 -0.55 8.37 8.44 2oqsA24 LEU 62 HA -0.01 0.15 0.70 -0.75 4.35 4.45 2oqsA24 LEU 62 HB2 -0.01 -0.08 -0.23 -0.04 1.64 1.28 2oqsA24 LEU 62 HB3 -0.04 0.16 0.05 -0.04 1.64 1.77 2oqsA24 LEU 62 HG -0.03 -0.02 0.08 -0.04 1.64 1.62 2oqsA24 LEU 62 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 2oqsA24 LEU 62 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.76 2oqsA24 GLU 63 H 0.00 0.02 -0.35 -0.55 8.60 7.72 2oqsA24 GLU 63 HA 0.02 0.15 0.96 -0.75 4.29 4.67 2oqsA24 GLU 63 HB2 -0.00 0.11 0.00 -0.04 2.09 2.15 2oqsA24 GLU 63 HB3 0.01 0.01 0.00 -0.04 1.99 1.97 2oqsA24 GLU 63 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 2oqsA24 GLU 63 HG3 0.04 -0.08 0.06 -0.04 2.34 2.32 2oqsA24 GLU 64 H 0.01 0.06 -0.08 -0.55 8.60 8.04 2oqsA24 GLU 64 HA 0.02 0.21 0.86 -0.75 4.29 4.64 2oqsA24 GLU 64 HB2 0.01 -0.05 0.04 -0.04 2.09 2.06 2oqsA24 GLU 64 HB3 0.01 0.02 0.23 -0.04 1.99 2.21 2oqsA24 GLU 64 HG2 0.02 0.04 -0.00 -0.04 2.34 2.36 2oqsA24 GLU 64 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 2oqsA24 VAL 65 H 0.02 0.30 -0.36 -0.55 8.24 7.65 2oqsA24 VAL 65 HA 0.02 0.12 0.76 -0.75 4.13 4.27 2oqsA24 VAL 65 HB 0.01 -0.13 -0.01 -0.04 2.12 1.94 2oqsA24 VAL 65 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2oqsA24 VAL 65 HG23 -0.00 0.03 -0.25 -0.04 0.95 0.68 2oqsA24 THR 66 H 0.03 0.09 0.10 -0.55 8.28 7.94 2oqsA24 THR 66 HA 0.05 0.05 0.49 -0.75 4.39 4.23 2oqsA24 THR 66 HB 0.06 -0.01 0.24 -0.04 4.32 4.56 2oqsA24 THR 66 HG23 0.03 0.03 0.08 -0.04 1.22 1.33 2oqsA24 HIS 67 H 0.14 0.09 0.21 -0.55 8.41 8.29 2oqsA24 HIS 67 HA 0.04 0.27 0.58 -0.75 4.63 4.77 2oqsA24 HIS 67 HB2 0.04 0.13 0.15 -0.04 3.26 3.54 2oqsA24 HIS 67 HB3 0.03 -0.07 0.11 -0.04 3.20 3.21 2oqsA24 HIS 67 HD2 0.06 -0.07 0.15 -0.04 6.97 7.07 2oqsA24 HIS 67 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 2oqsA24 GLU 68 H 0.11 0.09 -0.01 -0.55 8.60 8.25 2oqsA24 GLU 68 HA 0.09 0.12 0.35 -0.75 4.29 4.09 2oqsA24 GLU 68 HB2 0.04 -0.08 0.07 -0.04 2.09 2.08 2oqsA24 GLU 68 HB3 0.04 0.08 -0.00 -0.04 1.99 2.07 2oqsA24 GLU 68 HG2 0.05 0.08 0.04 -0.04 2.34 2.46 2oqsA24 GLU 68 HG3 0.08 -0.05 0.09 -0.04 2.34 2.42 2oqsA24 GLU 69 H 0.02 0.04 -0.38 -0.55 8.60 7.73 2oqsA24 GLU 69 HA 0.00 0.07 0.33 -0.75 4.29 3.94 2oqsA24 GLU 69 HB2 0.01 -0.09 -0.03 -0.04 2.09 1.93 2oqsA24 GLU 69 HB3 -0.00 0.10 -0.14 -0.04 1.99 1.91 2oqsA24 GLU 69 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2oqsA24 GLU 69 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 2oqsA24 ALA 70 H -0.07 0.24 -0.56 -0.55 8.40 7.47 2oqsA24 ALA 70 HA -0.06 0.02 0.30 -0.75 4.34 3.84 2oqsA24 ALA 70 HB3 -0.27 0.07 -0.01 -0.04 1.41 1.16 2oqsA24 VAL 71 H -0.12 0.58 -0.16 -0.55 8.24 7.99 2oqsA24 VAL 71 HA -0.04 0.06 0.51 -0.75 4.13 3.90 2oqsA24 VAL 71 HB 0.04 0.07 0.10 -0.04 2.12 2.29 2oqsA24 VAL 71 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2oqsA24 VAL 71 HG23 0.06 -0.01 -0.05 -0.04 0.95 0.91 2oqsA24 THR 72 H -0.01 0.67 -0.02 -0.55 8.28 8.37 2oqsA24 THR 72 HA 0.00 0.04 0.38 -0.75 4.39 4.05 2oqsA24 THR 72 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2oqsA24 THR 72 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 2oqsA24 ALA 73 H -0.01 0.49 -0.36 -0.55 8.40 7.97 2oqsA24 ALA 73 HA 0.01 0.10 0.49 -0.75 4.34 4.19 2oqsA24 ALA 73 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 2oqsA24 LEU 74 H -0.00 0.28 -0.28 -0.55 8.37 7.81 2oqsA24 LEU 74 HA 0.04 0.03 0.35 -0.75 4.35 4.02 2oqsA24 LEU 74 HB2 0.00 0.10 0.17 -0.04 1.64 1.86 2oqsA24 LEU 74 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.41 2oqsA24 LEU 74 HG 0.14 -0.06 -0.11 -0.04 1.64 1.57 2oqsA24 LEU 74 HD13 0.26 -0.02 -0.09 -0.04 0.93 1.04 2oqsA24 LEU 74 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.79 2oqsA24 LYS 75 H -0.01 0.49 -0.28 -0.55 8.42 8.06 2oqsA24 LYS 75 HA -0.04 0.03 0.50 -0.75 4.32 4.05 2oqsA24 LYS 75 HB2 -0.02 -0.06 0.09 -0.04 1.87 1.83 2oqsA24 LYS 75 HB3 -0.02 0.04 0.08 -0.04 1.79 1.85 2oqsA24 LYS 75 HG2 -0.01 -0.02 0.14 -0.04 1.46 1.53 2oqsA24 LYS 75 HG3 -0.01 0.09 -0.33 -0.04 1.46 1.17 2oqsA24 LYS 75 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 2oqsA24 LYS 75 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2oqsA24 LYS 75 HE2 0.00 0.02 -0.19 -0.04 2.99 2.78 2oqsA24 LYS 75 HE3 0.01 -0.06 -0.09 -0.04 2.99 2.81 2oqsA24 ASN 76 H 0.00 0.17 -0.58 -0.55 8.53 7.58 2oqsA24 ASN 76 HA 0.00 0.01 0.43 -0.75 4.76 4.45 2oqsA24 ASN 76 HB2 0.01 0.26 0.22 -0.04 2.88 3.33 2oqsA24 ASN 76 HB3 0.02 0.05 0.24 -0.04 2.79 3.05 2oqsA24 ASN 76 HD21 0.02 0.01 0.11 -0.04 7.03 7.13 2oqsA24 ASN 76 HD22 0.01 -0.07 0.00 -0.04 7.74 7.65 2oqsA24 THR 77 H -0.00 0.72 0.26 -0.55 8.28 8.71 2oqsA24 THR 77 HA 0.03 0.11 0.87 -0.75 4.39 4.65 2oqsA24 THR 77 HB 0.00 -0.02 -0.18 -0.04 4.32 4.08 2oqsA24 THR 77 HG23 0.00 -0.03 -0.40 -0.04 1.22 0.75 2oqsA24 SER 78 H 0.04 0.16 0.08 -0.55 8.46 8.20 2oqsA24 SER 78 HA 0.01 0.25 0.93 -0.75 4.49 4.93 2oqsA24 SER 78 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 2oqsA24 SER 78 HB3 0.02 0.06 -0.03 -0.04 3.93 3.95 2oqsA24 ASP 79 H 0.07 0.02 0.21 -0.55 8.40 8.15 2oqsA24 ASP 79 HA 0.05 0.27 0.91 -0.75 4.63 5.11 2oqsA24 ASP 79 HB2 0.13 -0.05 0.14 -0.04 2.71 2.88 2oqsA24 ASP 79 HB3 0.14 0.02 0.08 -0.04 2.70 2.90 2oqsA24 PHE 80 H 0.18 -0.04 0.20 -0.55 8.34 8.13 2oqsA24 PHE 80 HA 0.03 0.27 0.92 -0.75 4.62 5.08 2oqsA24 PHE 80 HB2 0.03 -0.08 -0.03 -0.04 3.15 3.02 2oqsA24 PHE 80 HB3 0.05 -0.02 -0.05 -0.04 3.06 3.00 2oqsA24 PHE 80 HD2 0.04 -0.06 -0.17 -0.04 7.28 7.05 2oqsA24 PHE 80 HE2 0.02 0.09 -0.13 -0.04 7.38 7.32 2oqsA24 PHE 80 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 2oqsA24 VAL 81 H 0.11 0.54 0.19 -0.55 8.24 8.53 2oqsA24 VAL 81 HA 0.12 0.13 0.80 -0.75 4.13 4.42 2oqsA24 VAL 81 HB -0.01 -0.05 0.05 -0.04 2.12 2.07 2oqsA24 VAL 81 HG13 0.06 -0.00 -0.17 -0.04 0.97 0.81 2oqsA24 VAL 81 HG23 -0.02 0.05 -0.38 -0.04 0.95 0.57 2oqsA24 TYR 82 H 0.21 0.20 0.09 -0.55 8.29 8.24 2oqsA24 TYR 82 HA 0.08 0.23 0.92 -0.75 4.56 5.03 2oqsA24 TYR 82 HB2 0.06 0.02 0.01 -0.04 3.06 3.11 2oqsA24 TYR 82 HB3 0.04 -0.12 0.22 -0.04 2.98 3.08 2oqsA24 TYR 82 HD2 0.03 -0.08 -0.13 -0.04 7.15 6.93 2oqsA24 TYR 82 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 2oqsA24 LEU 83 H -0.14 0.78 0.27 -0.55 8.37 8.73 2oqsA24 LEU 83 HA -0.02 0.13 0.90 -0.75 4.35 4.61 2oqsA24 LEU 83 HB2 -0.02 0.01 0.03 -0.04 1.64 1.62 2oqsA24 LEU 83 HB3 -0.10 -0.04 0.15 -0.04 1.64 1.61 2oqsA24 LEU 83 HG -0.04 0.05 -0.01 -0.04 1.64 1.61 2oqsA24 LEU 83 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2oqsA24 LEU 83 HD23 -0.12 -0.02 -0.27 -0.04 0.89 0.44 2oqsA24 LYS 84 H -0.03 0.75 0.42 -0.55 8.42 9.01 2oqsA24 LYS 84 HA -0.11 0.24 1.03 -0.75 4.32 4.73 2oqsA24 LYS 84 HB2 0.04 0.05 0.24 -0.04 1.87 2.16 2oqsA24 LYS 84 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 2oqsA24 LYS 84 HG2 0.14 -0.05 -0.27 -0.04 1.46 1.23 2oqsA24 LYS 84 HG3 0.20 -0.04 -0.10 -0.04 1.46 1.48 2oqsA24 LYS 84 HD2 -0.06 0.22 0.20 -0.04 1.69 2.01 2oqsA24 LYS 84 HD3 0.18 -0.06 -0.05 -0.04 1.68 1.71 2oqsA24 LYS 84 HE2 0.05 -0.11 -0.06 -0.04 2.99 2.83 2oqsA24 LYS 84 HE3 0.02 0.17 0.02 -0.04 2.99 3.16 2oqsA24 VAL 85 H -0.08 0.37 0.22 -0.55 8.24 8.19 2oqsA24 VAL 85 HA -0.10 -0.01 1.21 -0.75 4.13 4.47 2oqsA24 VAL 85 HB -0.09 0.01 0.11 -0.04 2.12 2.11 2oqsA24 VAL 85 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.74 2oqsA24 VAL 85 HG23 -0.12 0.00 -0.19 -0.04 0.95 0.60 2oqsA24 ALA 86 H -0.10 0.21 0.04 -0.55 8.40 8.00 2oqsA24 ALA 86 HA -0.04 0.19 0.80 -0.75 4.34 4.53 2oqsA24 ALA 86 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 2oqsA24 LYS 87 H -0.04 0.24 0.09 -0.55 8.42 8.16 2oqsA24 LYS 87 HA -0.04 0.06 0.49 -0.75 4.32 4.08 2oqsA24 LYS 87 HB2 -0.02 0.09 0.05 -0.04 1.87 1.95 2oqsA24 LYS 87 HB3 -0.04 -0.01 0.09 -0.04 1.79 1.79 2oqsA24 LYS 87 HG2 -0.03 -0.03 0.15 -0.04 1.46 1.52 2oqsA24 LYS 87 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 2oqsA24 LYS 87 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2oqsA24 LYS 87 HD3 -0.02 0.02 0.05 -0.04 1.68 1.68 2oqsA24 LYS 87 HE2 -0.02 -0.00 0.01 -0.04 2.99 2.95 2oqsA24 LYS 87 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2oqsA24 PRO 88 HA -0.02 -0.01 0.41 -0.51 4.44 4.32 2oqsA24 PRO 88 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 2oqsA24 PRO 88 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 2oqsA24 PRO 88 HG2 0.00 0.05 0.06 -0.04 2.03 2.10 2oqsA24 PRO 88 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2oqsA24 PRO 88 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 2oqsA24 PRO 88 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 2oqsA24 THR 89 H -0.03 -0.04 0.08 -0.55 8.28 7.74 2oqsA24 THR 89 HA -0.02 0.23 0.78 -0.75 4.39 4.62 2oqsA24 THR 89 HB -0.01 0.13 -0.07 -0.04 4.32 4.32 2oqsA24 THR 89 HG23 -0.02 -0.00 0.00 -0.04 1.22 1.16 2oqsA24 GLY 90 H -0.03 0.12 0.03 -0.55 8.43 8.00 2oqsA24 GLY 90 HA2 -0.07 0.04 0.43 -0.51 4.01 3.90 2oqsA24 GLY 90 HA3 -0.02 0.14 0.39 -0.51 4.01 4.01 2oqsA24 SER 91 H -0.12 0.11 0.11 -0.55 8.46 8.01 2oqsA24 SER 91 HA -0.00 0.15 0.52 -0.75 4.49 4.41 2oqsA24 SER 91 HB2 -0.10 -0.05 0.12 -0.04 3.95 3.87 2oqsA24 SER 91 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 2oqsA24 HIS 92 H -0.15 -0.02 -0.15 -0.55 8.41 7.54 2oqsA24 HIS 92 HA 0.01 0.13 0.24 -0.75 4.63 4.26 2oqsA24 HIS 92 HB2 0.01 0.01 0.02 -0.04 3.26 3.27 2oqsA24 HIS 92 HB3 0.01 0.05 0.04 -0.04 3.20 3.25 2oqsA24 HIS 92 HD2 0.01 0.01 -0.14 -0.04 6.97 6.81 2oqsA24 HIS 92 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74