============================================================================= 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 1.961 4.762 3.348 -99.200 -91.000 HIS 24 0.900 -2.440 -5.200 8.260 -99.200 -91.000 TYR 32 0.840 -4.822 -6.117 3.297 -99.200 -91.000 HIS 43 0.900 -3.530 12.646 8.446 -99.200 -91.000 HIS 67 0.900 6.930 -5.753 5.979 -99.200 -91.000 PHE 80 1.000 2.875 12.267 -9.722 -99.200 -91.000 TYR 82 0.840 -0.993 4.045 -11.693 -99.200 -91.000 HIS 92 0.900 -16.396 -19.991 3.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqsA12 MET 1 HA -0.02 -0.09 0.25 -0.75 4.52 3.91 2oqsA12 MET 1 HB2 -0.03 -0.00 0.06 -0.04 2.15 2.14 2oqsA12 MET 1 HB3 -0.05 -0.05 -0.00 -0.04 2.03 1.89 2oqsA12 MET 1 HG2 -0.04 0.00 -0.04 -0.04 2.63 2.51 2oqsA12 MET 1 HG3 -0.04 0.04 0.02 -0.04 2.56 2.53 2oqsA12 MET 1 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 2oqsA12 GLU 2 H -0.06 0.13 0.16 -0.55 8.60 8.29 2oqsA12 GLU 2 HA -0.21 0.44 1.09 -0.75 4.29 4.85 2oqsA12 GLU 2 HB2 -0.88 -0.03 0.05 -0.04 2.09 1.19 2oqsA12 GLU 2 HB3 -0.12 0.01 -0.08 -0.04 1.99 1.76 2oqsA12 GLU 2 HG2 -0.10 -0.01 -0.11 -0.04 2.34 2.07 2oqsA12 GLU 2 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 2oqsA12 ILE 3 H -0.35 0.42 0.30 -0.55 8.25 8.06 2oqsA12 ILE 3 HA -0.09 0.15 0.83 -0.75 4.18 4.32 2oqsA12 ILE 3 HB -0.09 -0.05 0.04 -0.04 1.89 1.75 2oqsA12 ILE 3 HG12 -0.06 -0.05 -0.14 -0.04 1.49 1.21 2oqsA12 ILE 3 HG13 -0.07 0.25 -0.28 -0.04 1.21 1.06 2oqsA12 ILE 3 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 2oqsA12 ILE 3 HD13 -0.09 0.01 -0.30 -0.04 0.88 0.46 2oqsA12 LYS 4 H 0.01 0.20 0.09 -0.55 8.42 8.17 2oqsA12 LYS 4 HA 0.17 0.29 1.07 -0.75 4.32 5.09 2oqsA12 LYS 4 HB2 0.10 -0.01 0.17 -0.04 1.87 2.10 2oqsA12 LYS 4 HB3 0.39 0.02 0.09 -0.04 1.79 2.24 2oqsA12 LYS 4 HG2 0.16 0.05 -0.02 -0.04 1.46 1.61 2oqsA12 LYS 4 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.37 2oqsA12 LYS 4 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 2oqsA12 LYS 4 HD3 -0.41 0.01 -0.03 -0.04 1.68 1.20 2oqsA12 LYS 4 HE2 -0.24 -0.00 -0.04 -0.04 2.99 2.67 2oqsA12 LYS 4 HE3 0.04 -0.01 -0.06 -0.04 2.99 2.91 2oqsA12 LEU 5 H 0.11 0.42 0.16 -0.55 8.37 8.51 2oqsA12 LEU 5 HA -0.02 0.12 0.72 -0.75 4.35 4.41 2oqsA12 LEU 5 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 2oqsA12 LEU 5 HB3 -0.03 0.04 -0.13 -0.04 1.64 1.47 2oqsA12 LEU 5 HG 0.01 -0.03 -0.10 -0.04 1.64 1.48 2oqsA12 LEU 5 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.79 2oqsA12 LEU 5 HD23 -0.00 0.06 0.02 -0.04 0.89 0.92 2oqsA12 ILE 6 H -0.19 0.17 0.17 -0.55 8.25 7.85 2oqsA12 ILE 6 HA -1.13 0.09 0.71 -0.75 4.18 3.10 2oqsA12 ILE 6 HB -0.17 -0.03 0.17 -0.04 1.89 1.82 2oqsA12 ILE 6 HG12 -0.06 0.00 0.01 -0.04 1.49 1.40 2oqsA12 ILE 6 HG13 -0.94 0.00 -0.02 -0.04 1.21 0.21 2oqsA12 ILE 6 HG23 -0.15 0.01 -0.24 -0.04 0.93 0.50 2oqsA12 ILE 6 HD13 0.09 0.02 0.01 -0.04 0.88 0.95 2oqsA12 LYS 7 H -0.38 0.37 0.23 -0.55 8.42 8.09 2oqsA12 LYS 7 HA -0.11 -0.06 0.36 -0.75 4.32 3.77 2oqsA12 LYS 7 HB2 -0.09 -0.15 -0.33 -0.04 1.87 1.27 2oqsA12 LYS 7 HB3 -0.08 0.10 0.12 -0.04 1.79 1.90 2oqsA12 LYS 7 HG2 -0.03 0.29 -0.13 -0.04 1.46 1.54 2oqsA12 LYS 7 HG3 -0.05 0.07 -0.19 -0.04 1.46 1.24 2oqsA12 LYS 7 HD2 -0.05 -0.08 -0.18 -0.04 1.69 1.33 2oqsA12 LYS 7 HD3 -0.03 -0.03 -0.31 -0.04 1.68 1.27 2oqsA12 LYS 7 HE2 -0.04 0.07 -0.07 -0.04 2.99 2.91 2oqsA12 LYS 7 HE3 -0.05 0.03 -0.03 -0.04 2.99 2.89 2oqsA12 GLY 8 H -0.07 0.09 0.27 -0.55 8.43 8.18 2oqsA12 GLY 8 HA2 -0.05 0.20 0.73 -0.51 4.01 4.38 2oqsA12 GLY 8 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 2oqsA12 PRO 9 HA -0.02 0.13 0.42 -0.51 4.44 4.46 2oqsA12 PRO 9 HB2 -0.02 0.01 0.26 -0.04 2.28 2.50 2oqsA12 PRO 9 HB3 -0.02 0.03 0.13 -0.04 2.02 2.13 2oqsA12 PRO 9 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2oqsA12 PRO 9 HG3 -0.02 0.06 0.08 -0.04 2.03 2.12 2oqsA12 PRO 9 HD2 -0.02 0.10 0.10 -0.04 3.68 3.82 2oqsA12 PRO 9 HD3 -0.03 0.14 0.23 -0.04 3.65 3.94 2oqsA12 LYS 10 H -0.04 0.58 -0.19 -0.55 8.42 8.22 2oqsA12 LYS 10 HA -0.03 0.10 0.54 -0.75 4.32 4.18 2oqsA12 LYS 10 HB2 -0.03 -0.05 -0.29 -0.04 1.87 1.46 2oqsA12 LYS 10 HB3 -0.04 -0.05 -0.10 -0.04 1.79 1.56 2oqsA12 LYS 10 HG2 -0.03 -0.07 -0.00 -0.04 1.46 1.32 2oqsA12 LYS 10 HG3 -0.02 0.20 0.21 -0.04 1.46 1.81 2oqsA12 LYS 10 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 2oqsA12 LYS 10 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 2oqsA12 LYS 10 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2oqsA12 LYS 10 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2oqsA12 GLY 11 H -0.05 0.22 0.09 -0.55 8.43 8.14 2oqsA12 GLY 11 HA2 -0.07 0.14 0.30 -0.51 4.01 3.87 2oqsA12 GLY 11 HA3 -0.09 0.08 0.72 -0.51 4.01 4.22 2oqsA12 LEU 12 H -0.19 0.16 0.16 -0.55 8.37 7.95 2oqsA12 LEU 12 HA -0.16 0.18 0.71 -0.75 4.35 4.33 2oqsA12 LEU 12 HB2 -0.68 -0.04 0.15 -0.04 1.64 1.03 2oqsA12 LEU 12 HB3 -1.47 -0.03 -0.03 -0.04 1.64 0.07 2oqsA12 LEU 12 HG -0.16 0.02 -0.08 -0.04 1.64 1.38 2oqsA12 LEU 12 HD13 -0.18 0.05 -0.01 -0.04 0.93 0.75 2oqsA12 LEU 12 HD23 -0.09 0.05 -0.04 -0.04 0.89 0.77 2oqsA12 GLY 13 H -0.26 0.12 0.13 -0.55 8.43 7.87 2oqsA12 GLY 13 HA2 -0.07 0.11 0.30 -0.51 4.01 3.83 2oqsA12 GLY 13 HA3 -0.02 0.06 0.62 -0.51 4.01 4.16 2oqsA12 PHE 14 H -0.36 0.17 0.13 -0.55 8.34 7.73 2oqsA12 PHE 14 HA 0.01 0.08 0.70 -0.75 4.62 4.65 2oqsA12 PHE 14 HB2 0.01 -0.02 0.12 -0.04 3.15 3.22 2oqsA12 PHE 14 HB3 0.02 0.03 -0.05 -0.04 3.06 3.02 2oqsA12 PHE 14 HD2 0.00 0.04 -0.37 -0.04 7.28 6.92 2oqsA12 PHE 14 HE2 -0.02 0.02 -0.17 -0.04 7.38 7.18 2oqsA12 PHE 14 HZ -0.02 0.06 -0.12 -0.04 7.32 7.20 2oqsA12 SER 15 H 0.33 0.25 0.26 -0.55 8.46 8.76 2oqsA12 SER 15 HA 0.16 0.23 0.94 -0.75 4.49 5.07 2oqsA12 SER 15 HB2 0.12 0.06 0.13 -0.04 3.95 4.22 2oqsA12 SER 15 HB3 0.10 0.09 0.06 -0.04 3.93 4.13 2oqsA12 ILE 16 H 0.16 0.31 0.23 -0.55 8.25 8.41 2oqsA12 ILE 16 HA 0.02 0.13 0.73 -0.75 4.18 4.30 2oqsA12 ILE 16 HB 0.02 0.04 -0.10 -0.04 1.89 1.81 2oqsA12 ILE 16 HG12 -0.03 0.07 -0.64 -0.04 1.49 0.85 2oqsA12 ILE 16 HG13 -0.03 0.08 -0.27 -0.04 1.21 0.95 2oqsA12 ILE 16 HG23 0.27 0.01 -0.43 -0.04 0.93 0.73 2oqsA12 ILE 16 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.64 2oqsA12 ALA 17 H 0.00 0.41 0.29 -0.55 8.40 8.55 2oqsA12 ALA 17 HA 0.45 0.15 0.81 -0.75 4.34 4.99 2oqsA12 ALA 17 HB3 0.16 0.04 0.06 -0.04 1.41 1.63 2oqsA12 GLY 18 H 0.32 0.22 0.04 -0.55 8.43 8.47 2oqsA12 GLY 18 HA2 0.13 0.31 0.31 -0.51 4.01 4.25 2oqsA12 GLY 18 HA3 0.04 0.06 0.43 -0.51 4.01 4.03 2oqsA12 GLY 19 H 0.10 0.36 0.10 -0.55 8.43 8.44 2oqsA12 GLY 19 HA2 0.06 0.08 0.37 -0.51 4.01 4.01 2oqsA12 GLY 19 HA3 0.07 -0.02 0.88 -0.51 4.01 4.44 2oqsA12 VAL 20 H 0.04 0.14 0.10 -0.55 8.24 7.98 2oqsA12 VAL 20 HA 0.03 0.04 0.46 -0.75 4.13 3.91 2oqsA12 VAL 20 HB 0.02 0.03 0.07 -0.04 2.12 2.21 2oqsA12 VAL 20 HG13 0.02 0.02 0.05 -0.04 0.97 1.02 2oqsA12 VAL 20 HG23 0.03 0.01 0.01 -0.04 0.95 0.96 2oqsA12 GLY 21 H 0.02 0.16 0.17 -0.55 8.43 8.23 2oqsA12 GLY 21 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2oqsA12 GLY 21 HA3 0.02 0.14 0.54 -0.51 4.01 4.21 2oqsA12 ASN 22 H 0.04 0.21 -0.84 -0.55 8.53 7.41 2oqsA12 ASN 22 HA 0.01 0.20 0.71 -0.75 4.76 4.92 2oqsA12 ASN 22 HB2 -0.03 -0.01 0.12 -0.04 2.88 2.92 2oqsA12 ASN 22 HB3 0.01 -0.02 -0.16 -0.04 2.79 2.58 2oqsA12 ASN 22 HD21 0.13 0.04 -0.08 -0.04 7.03 7.08 2oqsA12 ASN 22 HD22 0.08 0.09 -0.20 -0.04 7.74 7.67 2oqsA12 GLN 23 H 0.04 -0.16 -0.02 -0.55 8.47 7.78 2oqsA12 GLN 23 HA 0.08 0.03 0.35 -0.75 4.36 4.07 2oqsA12 GLN 23 HB2 0.02 -0.11 0.04 -0.04 2.15 2.06 2oqsA12 GLN 23 HB3 0.01 0.03 -0.23 -0.04 2.02 1.78 2oqsA12 GLN 23 HG2 0.05 0.16 0.02 -0.04 2.40 2.59 2oqsA12 GLN 23 HG3 0.04 -0.09 -0.13 -0.04 2.39 2.17 2oqsA12 GLN 23 HE21 0.02 -0.10 -0.01 -0.04 6.97 6.84 2oqsA12 GLN 23 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 2oqsA12 HIS 24 H 0.14 0.16 0.18 -0.55 8.41 8.34 2oqsA12 HIS 24 HA -0.01 0.17 0.63 -0.75 4.63 4.65 2oqsA12 HIS 24 HB2 0.08 -0.08 0.07 -0.04 3.26 3.29 2oqsA12 HIS 24 HB3 -0.07 0.03 0.00 -0.04 3.20 3.12 2oqsA12 HIS 24 HD2 0.05 -0.01 -0.05 -0.04 6.97 6.92 2oqsA12 HIS 24 HE1 0.04 0.04 -0.08 -0.04 7.75 7.70 2oqsA12 ILE 25 H -0.06 0.14 -0.01 -0.55 8.25 7.77 2oqsA12 ILE 25 HA -0.17 0.21 0.68 -0.75 4.18 4.15 2oqsA12 ILE 25 HB -0.33 -0.06 -0.01 -0.04 1.89 1.45 2oqsA12 ILE 25 HG12 -0.28 0.24 -0.24 -0.04 1.49 1.17 2oqsA12 ILE 25 HG13 -0.49 -0.17 -0.51 -0.04 1.21 -0.01 2oqsA12 ILE 25 HG23 -0.14 0.03 -0.05 -0.04 0.93 0.73 2oqsA12 ILE 25 HD13 -0.55 0.00 -0.09 -0.04 0.88 0.20 2oqsA12 PRO 26 HA -0.03 -0.04 0.36 -0.51 4.44 4.22 2oqsA12 PRO 26 HB2 -0.03 0.04 0.08 -0.04 2.28 2.34 2oqsA12 PRO 26 HB3 -0.02 0.02 0.06 -0.04 2.02 2.03 2oqsA12 PRO 26 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 2oqsA12 PRO 26 HG3 -0.04 0.04 0.03 -0.04 2.03 2.02 2oqsA12 PRO 26 HD2 -0.08 0.13 0.16 -0.04 3.68 3.84 2oqsA12 PRO 26 HD3 -0.09 0.20 0.07 -0.04 3.65 3.78 2oqsA12 GLY 27 H -0.01 0.09 0.16 -0.55 8.43 8.13 2oqsA12 GLY 27 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2oqsA12 GLY 27 HA3 0.00 0.19 0.63 -0.51 4.01 4.32 2oqsA12 ASP 28 H -0.01 0.57 -0.23 -0.55 8.40 8.18 2oqsA12 ASP 28 HA 0.06 0.13 0.93 -0.75 4.63 5.00 2oqsA12 ASP 28 HB2 -0.03 0.08 -0.16 -0.04 2.71 2.56 2oqsA12 ASP 28 HB3 0.03 -0.06 0.01 -0.04 2.70 2.64 2oqsA12 ASN 29 H 0.07 0.24 0.10 -0.55 8.53 8.39 2oqsA12 ASN 29 HA 0.08 0.09 0.73 -0.75 4.76 4.91 2oqsA12 ASN 29 HB2 0.05 0.18 0.09 -0.04 2.88 3.16 2oqsA12 ASN 29 HB3 0.05 -0.15 0.11 -0.04 2.79 2.76 2oqsA12 ASN 29 HD21 0.04 -0.09 -0.12 -0.04 7.03 6.82 2oqsA12 ASN 29 HD22 0.02 0.02 -0.07 -0.04 7.74 7.68 2oqsA12 SER 30 H 0.21 -0.03 -0.28 -0.55 8.46 7.81 2oqsA12 SER 30 HA 0.06 0.16 0.63 -0.75 4.49 4.58 2oqsA12 SER 30 HB2 -0.06 -0.00 -0.07 -0.04 3.95 3.78 2oqsA12 SER 30 HB3 -0.01 0.08 0.11 -0.04 3.93 4.07 2oqsA12 ILE 31 H -0.05 0.33 0.33 -0.55 8.25 8.32 2oqsA12 ILE 31 HA 0.08 0.36 1.14 -0.75 4.18 5.01 2oqsA12 ILE 31 HB -0.05 0.03 0.33 -0.04 1.89 2.16 2oqsA12 ILE 31 HG12 -0.05 -0.12 0.05 -0.04 1.49 1.33 2oqsA12 ILE 31 HG13 -0.04 0.14 0.06 -0.04 1.21 1.33 2oqsA12 ILE 31 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.73 2oqsA12 ILE 31 HD13 0.01 -0.09 -0.18 -0.04 0.88 0.58 2oqsA12 TYR 32 H 0.14 0.25 0.16 -0.55 8.29 8.29 2oqsA12 TYR 32 HA -0.13 0.39 1.01 -0.75 4.56 5.07 2oqsA12 TYR 32 HB2 -0.40 -0.10 -0.02 -0.04 3.06 2.50 2oqsA12 TYR 32 HB3 -0.28 0.08 -0.12 -0.04 2.98 2.62 2oqsA12 TYR 32 HD2 0.03 0.14 -0.38 -0.04 7.15 6.90 2oqsA12 TYR 32 HE2 0.03 -0.04 -0.16 -0.04 6.85 6.64 2oqsA12 VAL 33 H -0.11 0.33 0.14 -0.55 8.24 8.04 2oqsA12 VAL 33 HA -0.08 0.20 0.66 -0.75 4.13 4.16 2oqsA12 VAL 33 HB -0.14 -0.09 0.06 -0.04 2.12 1.92 2oqsA12 VAL 33 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.59 2oqsA12 VAL 33 HG23 -0.42 0.03 -0.08 -0.04 0.95 0.44 2oqsA12 THR 34 H 0.03 0.17 -0.19 -0.55 8.28 7.74 2oqsA12 THR 34 HA 0.19 0.24 0.75 -0.75 4.39 4.82 2oqsA12 THR 34 HB 0.22 0.05 0.00 -0.04 4.32 4.55 2oqsA12 THR 34 HG23 0.07 0.05 -0.28 -0.04 1.22 1.02 2oqsA12 LYS 35 H 0.09 0.02 0.02 -0.55 8.42 8.00 2oqsA12 LYS 35 HA 0.07 0.14 0.56 -0.75 4.32 4.34 2oqsA12 LYS 35 HB2 0.08 -0.08 -0.07 -0.04 1.87 1.76 2oqsA12 LYS 35 HB3 0.06 0.03 -0.13 -0.04 1.79 1.71 2oqsA12 LYS 35 HG2 0.06 0.26 0.19 -0.04 1.46 1.93 2oqsA12 LYS 35 HG3 0.07 -0.04 -0.25 -0.04 1.46 1.20 2oqsA12 LYS 35 HD2 0.04 0.01 -0.04 -0.04 1.69 1.66 2oqsA12 LYS 35 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.56 2oqsA12 LYS 35 HE2 0.04 0.05 0.03 -0.04 2.99 3.08 2oqsA12 LYS 35 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2oqsA12 ILE 36 H 0.08 0.23 0.08 -0.55 8.25 8.08 2oqsA12 ILE 36 HA 0.21 0.05 1.01 -0.75 4.18 4.69 2oqsA12 ILE 36 HB 0.11 0.02 0.12 -0.04 1.89 2.10 2oqsA12 ILE 36 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.27 2oqsA12 ILE 36 HG13 0.01 -0.07 -0.15 -0.04 1.21 0.96 2oqsA12 ILE 36 HG23 0.19 0.06 -0.12 -0.04 0.93 1.02 2oqsA12 ILE 36 HD13 -0.06 -0.01 -0.25 -0.04 0.88 0.52 2oqsA12 ILE 37 H 0.12 0.42 0.34 -0.55 8.25 8.59 2oqsA12 ILE 37 HA -0.01 0.03 0.50 -0.75 4.18 3.95 2oqsA12 ILE 37 HB 0.01 0.03 -0.00 -0.04 1.89 1.89 2oqsA12 ILE 37 HG12 -0.01 0.01 -0.07 -0.04 1.49 1.38 2oqsA12 ILE 37 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 2oqsA12 ILE 37 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 2oqsA12 ILE 37 HD13 0.04 -0.04 -0.29 -0.04 0.88 0.55 2oqsA12 GLU 38 H -0.12 0.09 0.16 -0.55 8.60 8.18 2oqsA12 GLU 38 HA -1.06 0.05 0.41 -0.75 4.29 2.93 2oqsA12 GLU 38 HB2 -0.14 -0.01 0.12 -0.04 2.09 2.02 2oqsA12 GLU 38 HB3 -0.22 0.04 -0.00 -0.04 1.99 1.77 2oqsA12 GLU 38 HG2 -0.34 0.02 0.07 -0.04 2.34 2.05 2oqsA12 GLU 38 HG3 -0.12 0.00 0.08 -0.04 2.34 2.27 2oqsA12 GLY 39 H -0.50 0.14 0.13 -0.55 8.43 7.66 2oqsA12 GLY 39 HA2 0.07 0.05 0.30 -0.51 4.01 3.91 2oqsA12 GLY 39 HA3 -0.03 0.05 0.35 -0.51 4.01 3.87 2oqsA12 GLY 40 H 0.01 0.13 -0.40 -0.55 8.43 7.62 2oqsA12 GLY 40 HA2 0.02 0.15 0.56 -0.51 4.01 4.23 2oqsA12 GLY 40 HA3 0.07 0.13 0.37 -0.51 4.01 4.07 2oqsA12 ALA 41 H 0.04 0.43 0.14 -0.55 8.40 8.47 2oqsA12 ALA 41 HA 0.04 0.07 0.38 -0.75 4.34 4.08 2oqsA12 ALA 41 HB3 0.07 0.02 0.20 -0.04 1.41 1.66 2oqsA12 ALA 42 H 0.29 0.23 -0.13 -0.55 8.40 8.24 2oqsA12 ALA 42 HA 0.05 0.04 0.46 -0.75 4.34 4.13 2oqsA12 ALA 42 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 2oqsA12 HIS 43 H 0.21 0.08 -0.18 -0.55 8.41 7.97 2oqsA12 HIS 43 HA 0.02 0.08 0.31 -0.75 4.63 4.28 2oqsA12 HIS 43 HB2 0.05 0.12 0.01 -0.04 3.26 3.40 2oqsA12 HIS 43 HB3 0.04 -0.13 0.10 -0.04 3.20 3.16 2oqsA12 HIS 43 HD2 0.02 0.05 -0.08 -0.04 6.97 6.91 2oqsA12 HIS 43 HE1 0.01 0.05 0.00 -0.04 7.75 7.76 2oqsA12 LYS 44 H 0.14 0.74 -0.29 -0.55 8.42 8.46 2oqsA12 LYS 44 HA 0.06 0.01 0.39 -0.75 4.32 4.02 2oqsA12 LYS 44 HB2 0.05 0.12 -0.02 -0.04 1.87 1.99 2oqsA12 LYS 44 HB3 0.04 -0.04 -0.05 -0.04 1.79 1.70 2oqsA12 LYS 44 HG2 0.16 -0.21 -0.11 -0.04 1.46 1.26 2oqsA12 LYS 44 HG3 0.06 0.15 -0.36 -0.04 1.46 1.27 2oqsA12 LYS 44 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2oqsA12 LYS 44 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.67 2oqsA12 LYS 44 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 2oqsA12 LYS 44 HE3 0.05 -0.14 0.05 -0.04 2.99 2.91 2oqsA12 ASP 45 H 0.03 0.29 -0.28 -0.55 8.40 7.89 2oqsA12 ASP 45 HA -0.00 0.03 0.46 -0.75 4.63 4.35 2oqsA12 ASP 45 HB2 0.01 0.30 0.26 -0.04 2.71 3.24 2oqsA12 ASP 45 HB3 -0.01 -0.15 0.21 -0.04 2.70 2.71 2oqsA12 GLY 46 H -0.04 0.68 -0.02 -0.55 8.43 8.50 2oqsA12 GLY 46 HA2 -0.08 0.06 0.27 -0.51 4.01 3.75 2oqsA12 GLY 46 HA3 -0.05 0.17 0.64 -0.51 4.01 4.26 2oqsA12 LYS 47 H -0.03 0.08 -0.51 -0.55 8.42 7.40 2oqsA12 LYS 47 HA -0.04 0.11 0.38 -0.75 4.32 4.02 2oqsA12 LYS 47 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 2oqsA12 LYS 47 HB3 -0.05 -0.00 -0.12 -0.04 1.79 1.58 2oqsA12 LYS 47 HG2 -0.03 0.05 -0.04 -0.04 1.46 1.40 2oqsA12 LYS 47 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.37 2oqsA12 LYS 47 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 2oqsA12 LYS 47 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2oqsA12 LYS 47 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2oqsA12 LYS 47 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 2oqsA12 LEU 48 H -0.06 0.03 -0.16 -0.55 8.37 7.64 2oqsA12 LEU 48 HA -0.09 0.13 0.64 -0.75 4.35 4.28 2oqsA12 LEU 48 HB2 -0.11 -0.03 -0.01 -0.04 1.64 1.46 2oqsA12 LEU 48 HB3 -0.15 -0.08 -0.06 -0.04 1.64 1.30 2oqsA12 LEU 48 HG -0.17 0.06 -0.06 -0.04 1.64 1.43 2oqsA12 LEU 48 HD13 -0.25 -0.00 -0.13 -0.04 0.93 0.50 2oqsA12 LEU 48 HD23 -0.36 -0.01 -0.28 -0.04 0.89 0.20 2oqsA12 GLN 49 H -0.08 0.22 0.11 -0.55 8.47 8.18 2oqsA12 GLN 49 HA -0.04 0.13 0.77 -0.75 4.36 4.46 2oqsA12 GLN 49 HB2 -0.02 0.01 -0.02 -0.04 2.15 2.09 2oqsA12 GLN 49 HB3 -0.04 0.13 -0.20 -0.04 2.02 1.88 2oqsA12 GLN 49 HG2 -0.02 -0.09 -0.12 -0.04 2.40 2.13 2oqsA12 GLN 49 HG3 -0.01 0.03 -0.09 -0.04 2.39 2.27 2oqsA12 GLN 49 HE21 -0.03 0.10 0.01 -0.04 6.97 7.01 2oqsA12 GLN 49 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.53 2oqsA12 ILE 50 H -0.01 0.13 0.04 -0.55 8.25 7.87 2oqsA12 ILE 50 HA -0.02 -0.06 0.26 -0.75 4.18 3.62 2oqsA12 ILE 50 HB 0.03 0.02 0.08 -0.04 1.89 1.98 2oqsA12 ILE 50 HG12 0.04 -0.07 -0.28 -0.04 1.49 1.13 2oqsA12 ILE 50 HG13 0.01 -0.06 0.00 -0.04 1.21 1.13 2oqsA12 ILE 50 HG23 0.08 0.08 -0.20 -0.04 0.93 0.84 2oqsA12 ILE 50 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 2oqsA12 GLY 51 H 0.04 0.15 0.26 -0.55 8.43 8.33 2oqsA12 GLY 51 HA2 0.21 0.02 0.35 -0.51 4.01 4.08 2oqsA12 GLY 51 HA3 0.10 0.18 0.86 -0.51 4.01 4.64 2oqsA12 ASP 52 H -0.01 0.38 0.11 -0.55 8.40 8.32 2oqsA12 ASP 52 HA -0.03 0.10 0.48 -0.75 4.63 4.43 2oqsA12 ASP 52 HB2 -0.12 0.06 0.09 -0.04 2.71 2.69 2oqsA12 ASP 52 HB3 -0.07 0.05 0.14 -0.04 2.70 2.78 2oqsA12 LYS 53 H -0.21 0.17 0.23 -0.55 8.42 8.06 2oqsA12 LYS 53 HA -0.99 0.29 0.92 -0.75 4.32 3.79 2oqsA12 LYS 53 HB2 -0.48 -0.06 -0.04 -0.04 1.87 1.25 2oqsA12 LYS 53 HB3 -1.12 0.06 -0.05 -0.04 1.79 0.64 2oqsA12 LYS 53 HG2 -0.17 -0.06 0.21 -0.04 1.46 1.40 2oqsA12 LYS 53 HG3 -0.11 -0.07 -0.01 -0.04 1.46 1.22 2oqsA12 LYS 53 HD2 -0.05 -0.00 0.05 -0.04 1.69 1.65 2oqsA12 LYS 53 HD3 -0.03 0.14 0.13 -0.04 1.68 1.88 2oqsA12 LYS 53 HE2 0.05 0.00 -0.06 -0.04 2.99 2.94 2oqsA12 LYS 53 HE3 0.12 -0.07 -0.06 -0.04 2.99 2.93 2oqsA12 LEU 54 H -0.35 0.50 0.28 -0.55 8.37 8.25 2oqsA12 LEU 54 HA -0.13 0.23 1.04 -0.75 4.35 4.74 2oqsA12 LEU 54 HB2 -0.13 0.24 0.23 -0.04 1.64 1.94 2oqsA12 LEU 54 HB3 -0.07 -0.08 0.13 -0.04 1.64 1.58 2oqsA12 LEU 54 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 2oqsA12 LEU 54 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.72 2oqsA12 LEU 54 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.71 2oqsA12 LEU 55 H -0.08 0.46 0.39 -0.55 8.37 8.60 2oqsA12 LEU 55 HA -0.04 0.02 0.41 -0.75 4.35 3.99 2oqsA12 LEU 55 HB2 -0.03 -0.05 -0.26 -0.04 1.64 1.26 2oqsA12 LEU 55 HB3 -0.02 0.02 -0.45 -0.04 1.64 1.14 2oqsA12 LEU 55 HG -0.00 -0.07 -0.13 -0.04 1.64 1.39 2oqsA12 LEU 55 HD13 -0.00 0.02 -0.10 -0.04 0.93 0.81 2oqsA12 LEU 55 HD23 0.01 0.03 -0.23 -0.04 0.89 0.66 2oqsA12 ALA 56 H -0.01 0.50 0.16 -0.55 8.40 8.50 2oqsA12 ALA 56 HA 0.01 -0.05 0.79 -0.75 4.34 4.34 2oqsA12 ALA 56 HB3 0.03 0.02 -0.23 -0.04 1.41 1.20 2oqsA12 VAL 57 H 0.03 0.86 0.20 -0.55 8.24 8.78 2oqsA12 VAL 57 HA 0.08 0.26 0.92 -0.75 4.13 4.63 2oqsA12 VAL 57 HB 0.02 -0.01 -0.18 -0.04 2.12 1.91 2oqsA12 VAL 57 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2oqsA12 VAL 57 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2oqsA12 ASN 58 H 0.13 0.46 0.25 -0.55 8.53 8.82 2oqsA12 ASN 58 HA 0.08 -0.02 0.41 -0.75 4.76 4.47 2oqsA12 ASN 58 HB2 0.04 0.24 -0.02 -0.04 2.88 3.09 2oqsA12 ASN 58 HB3 0.03 -0.02 0.34 -0.04 2.79 3.11 2oqsA12 ASN 58 HD21 0.05 -0.09 0.16 -0.04 7.03 7.11 2oqsA12 ASN 58 HD22 0.06 0.01 0.23 -0.04 7.74 8.00 2oqsA12 ASN 59 H 0.06 0.09 -0.19 -0.55 8.53 7.94 2oqsA12 ASN 59 HA -0.00 -0.00 0.24 -0.75 4.76 4.24 2oqsA12 ASN 59 HB2 -0.02 -0.04 -0.30 -0.04 2.88 2.47 2oqsA12 ASN 59 HB3 -0.00 0.13 0.26 -0.04 2.79 3.13 2oqsA12 ASN 59 HD21 -0.07 -0.03 -0.03 -0.04 7.03 6.86 2oqsA12 ASN 59 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 2oqsA12 VAL 60 H 0.02 0.31 -0.72 -0.55 8.24 7.31 2oqsA12 VAL 60 HA 0.01 0.13 0.72 -0.75 4.13 4.24 2oqsA12 VAL 60 HB 0.01 -0.00 -0.00 -0.04 2.12 2.08 2oqsA12 VAL 60 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2oqsA12 VAL 60 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 2oqsA12 CYS 61 H 0.01 0.15 0.17 -0.55 8.50 8.27 2oqsA12 CYS 61 HA 0.01 0.17 0.85 -0.75 4.58 4.85 2oqsA12 CYS 61 HB2 0.01 0.03 0.13 -0.04 2.97 3.09 2oqsA12 CYS 61 HB3 0.01 0.06 0.11 -0.04 2.97 3.10 2oqsA12 LEU 62 H -0.00 0.61 0.04 -0.55 8.37 8.47 2oqsA12 LEU 62 HA -0.01 0.13 0.71 -0.75 4.35 4.43 2oqsA12 LEU 62 HB2 -0.01 -0.09 -0.19 -0.04 1.64 1.31 2oqsA12 LEU 62 HB3 -0.03 0.17 0.12 -0.04 1.64 1.86 2oqsA12 LEU 62 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 2oqsA12 LEU 62 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 2oqsA12 LEU 62 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 2oqsA12 GLU 63 H 0.00 0.02 -0.35 -0.55 8.60 7.73 2oqsA12 GLU 63 HA 0.02 0.14 0.97 -0.75 4.29 4.67 2oqsA12 GLU 63 HB2 -0.00 0.10 0.06 -0.04 2.09 2.21 2oqsA12 GLU 63 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 2oqsA12 GLU 63 HG2 0.03 -0.08 0.12 -0.04 2.34 2.37 2oqsA12 GLU 63 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2oqsA12 GLU 64 H 0.01 0.07 -0.08 -0.55 8.60 8.05 2oqsA12 GLU 64 HA 0.02 0.22 0.86 -0.75 4.29 4.64 2oqsA12 GLU 64 HB2 0.01 -0.05 0.03 -0.04 2.09 2.05 2oqsA12 GLU 64 HB3 0.01 0.01 0.23 -0.04 1.99 2.20 2oqsA12 GLU 64 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 2oqsA12 GLU 64 HG3 0.01 0.03 -0.05 -0.04 2.34 2.30 2oqsA12 VAL 65 H 0.02 0.27 -0.30 -0.55 8.24 7.68 2oqsA12 VAL 65 HA 0.02 0.14 0.82 -0.75 4.13 4.35 2oqsA12 VAL 65 HB 0.00 -0.13 0.01 -0.04 2.12 1.97 2oqsA12 VAL 65 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 2oqsA12 VAL 65 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.72 2oqsA12 THR 66 H 0.02 0.08 0.11 -0.55 8.28 7.95 2oqsA12 THR 66 HA 0.05 0.08 0.51 -0.75 4.39 4.28 2oqsA12 THR 66 HB 0.06 -0.14 0.23 -0.04 4.32 4.43 2oqsA12 THR 66 HG23 0.03 0.04 0.08 -0.04 1.22 1.34 2oqsA12 HIS 67 H 0.13 0.10 0.21 -0.55 8.41 8.31 2oqsA12 HIS 67 HA 0.03 0.28 0.58 -0.75 4.63 4.78 2oqsA12 HIS 67 HB2 0.04 0.11 0.13 -0.04 3.26 3.50 2oqsA12 HIS 67 HB3 0.03 -0.06 0.10 -0.04 3.20 3.22 2oqsA12 HIS 67 HD2 0.05 -0.18 0.10 -0.04 6.97 6.91 2oqsA12 HIS 67 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2oqsA12 GLU 68 H 0.10 0.10 -0.03 -0.55 8.60 8.21 2oqsA12 GLU 68 HA 0.06 0.11 0.34 -0.75 4.29 4.05 2oqsA12 GLU 68 HB2 0.03 0.08 -0.00 -0.04 2.09 2.15 2oqsA12 GLU 68 HB3 0.05 0.05 0.10 -0.04 1.99 2.15 2oqsA12 GLU 68 HG2 0.03 -0.24 0.01 -0.04 2.34 2.10 2oqsA12 GLU 68 HG3 0.02 0.08 -0.07 -0.04 2.34 2.33 2oqsA12 GLU 69 H 0.00 0.06 -0.45 -0.55 8.60 7.66 2oqsA12 GLU 69 HA -0.01 0.08 0.38 -0.75 4.29 3.99 2oqsA12 GLU 69 HB2 0.00 -0.12 0.02 -0.04 2.09 1.95 2oqsA12 GLU 69 HB3 -0.01 0.13 -0.14 -0.04 1.99 1.92 2oqsA12 GLU 69 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.29 2oqsA12 GLU 69 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2oqsA12 ALA 70 H -0.10 0.28 -0.43 -0.55 8.40 7.61 2oqsA12 ALA 70 HA -0.07 0.03 0.30 -0.75 4.34 3.84 2oqsA12 ALA 70 HB3 -0.29 0.08 -0.03 -0.04 1.41 1.13 2oqsA12 VAL 71 H -0.18 0.50 -0.24 -0.55 8.24 7.77 2oqsA12 VAL 71 HA -0.05 0.06 0.49 -0.75 4.13 3.88 2oqsA12 VAL 71 HB -0.01 0.08 0.07 -0.04 2.12 2.21 2oqsA12 VAL 71 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2oqsA12 VAL 71 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 2oqsA12 THR 72 H -0.03 0.46 -0.14 -0.55 8.28 8.02 2oqsA12 THR 72 HA -0.01 0.04 0.38 -0.75 4.39 4.05 2oqsA12 THR 72 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 2oqsA12 THR 72 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 2oqsA12 ALA 73 H -0.02 0.66 -0.19 -0.55 8.40 8.30 2oqsA12 ALA 73 HA 0.01 0.09 0.47 -0.75 4.34 4.15 2oqsA12 ALA 73 HB3 0.00 0.05 0.01 -0.04 1.41 1.43 2oqsA12 LEU 74 H -0.01 0.29 -0.35 -0.55 8.37 7.76 2oqsA12 LEU 74 HA 0.04 0.02 0.33 -0.75 4.35 3.98 2oqsA12 LEU 74 HB2 -0.00 0.08 0.13 -0.04 1.64 1.81 2oqsA12 LEU 74 HB3 0.00 -0.09 -0.06 -0.04 1.64 1.45 2oqsA12 LEU 74 HG 0.08 -0.01 -0.07 -0.04 1.64 1.60 2oqsA12 LEU 74 HD13 0.29 -0.03 -0.11 -0.04 0.93 1.04 2oqsA12 LEU 74 HD23 0.03 0.03 -0.06 -0.04 0.89 0.85 2oqsA12 LYS 75 H -0.01 0.33 -0.50 -0.55 8.42 7.69 2oqsA12 LYS 75 HA -0.03 0.05 0.63 -0.75 4.32 4.21 2oqsA12 LYS 75 HB2 -0.02 -0.07 0.12 -0.04 1.87 1.85 2oqsA12 LYS 75 HB3 -0.02 0.04 0.08 -0.04 1.79 1.84 2oqsA12 LYS 75 HG2 -0.01 0.00 0.20 -0.04 1.46 1.61 2oqsA12 LYS 75 HG3 -0.01 0.07 -0.28 -0.04 1.46 1.20 2oqsA12 LYS 75 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2oqsA12 LYS 75 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 2oqsA12 LYS 75 HE2 -0.01 0.06 -0.14 -0.04 2.99 2.86 2oqsA12 LYS 75 HE3 -0.00 -0.06 -0.13 -0.04 2.99 2.76 2oqsA12 ASN 76 H 0.00 0.18 -0.55 -0.55 8.53 7.61 2oqsA12 ASN 76 HA 0.00 0.05 0.53 -0.75 4.76 4.59 2oqsA12 ASN 76 HB2 0.01 0.21 0.19 -0.04 2.88 3.25 2oqsA12 ASN 76 HB3 0.01 0.02 0.26 -0.04 2.79 3.04 2oqsA12 ASN 76 HD21 0.02 -0.00 0.15 -0.04 7.03 7.15 2oqsA12 ASN 76 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 2oqsA12 THR 77 H -0.00 0.62 -0.30 -0.55 8.28 8.05 2oqsA12 THR 77 HA 0.03 0.11 0.90 -0.75 4.39 4.67 2oqsA12 THR 77 HB 0.00 -0.03 -0.21 -0.04 4.32 4.04 2oqsA12 THR 77 HG23 0.02 -0.01 -0.28 -0.04 1.22 0.91 2oqsA12 SER 78 H 0.03 0.14 0.08 -0.55 8.46 8.17 2oqsA12 SER 78 HA 0.01 0.26 0.93 -0.75 4.49 4.93 2oqsA12 SER 78 HB2 0.03 -0.10 0.20 -0.04 3.95 4.04 2oqsA12 SER 78 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 2oqsA12 ASP 79 H 0.06 0.03 0.21 -0.55 8.40 8.15 2oqsA12 ASP 79 HA 0.02 0.26 0.84 -0.75 4.63 4.99 2oqsA12 ASP 79 HB2 0.06 0.00 0.09 -0.04 2.71 2.82 2oqsA12 ASP 79 HB3 0.13 -0.06 0.16 -0.04 2.70 2.88 2oqsA12 PHE 80 H 0.17 0.01 0.21 -0.55 8.34 8.18 2oqsA12 PHE 80 HA 0.03 0.23 0.98 -0.75 4.62 5.10 2oqsA12 PHE 80 HB2 0.03 -0.06 -0.01 -0.04 3.15 3.07 2oqsA12 PHE 80 HB3 0.05 -0.01 -0.06 -0.04 3.06 3.01 2oqsA12 PHE 80 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.16 2oqsA12 PHE 80 HE2 0.02 -0.00 -0.22 -0.04 7.38 7.13 2oqsA12 PHE 80 HZ 0.02 0.02 -0.08 -0.04 7.32 7.23 2oqsA12 VAL 81 H 0.30 0.44 0.23 -0.55 8.24 8.66 2oqsA12 VAL 81 HA 0.14 0.12 0.83 -0.75 4.13 4.47 2oqsA12 VAL 81 HB 0.07 0.05 -0.02 -0.04 2.12 2.19 2oqsA12 VAL 81 HG13 -0.00 0.07 -0.37 -0.04 0.97 0.62 2oqsA12 VAL 81 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.93 2oqsA12 TYR 82 H 0.21 0.16 0.13 -0.55 8.29 8.24 2oqsA12 TYR 82 HA 0.08 0.34 1.11 -0.75 4.56 5.33 2oqsA12 TYR 82 HB2 0.04 0.01 0.01 -0.04 3.06 3.08 2oqsA12 TYR 82 HB3 0.03 -0.14 0.23 -0.04 2.98 3.05 2oqsA12 TYR 82 HD2 0.00 -0.06 -0.13 -0.04 7.15 6.93 2oqsA12 TYR 82 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 2oqsA12 LEU 83 H -0.13 0.44 0.24 -0.55 8.37 8.38 2oqsA12 LEU 83 HA 0.00 0.13 0.88 -0.75 4.35 4.60 2oqsA12 LEU 83 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.58 2oqsA12 LEU 83 HB3 -0.09 -0.03 0.07 -0.04 1.64 1.55 2oqsA12 LEU 83 HG -0.03 0.04 0.04 -0.04 1.64 1.64 2oqsA12 LEU 83 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2oqsA12 LEU 83 HD23 -0.09 0.02 -0.28 -0.04 0.89 0.50 2oqsA12 LYS 84 H -0.01 0.64 0.47 -0.55 8.42 8.97 2oqsA12 LYS 84 HA -0.06 0.38 1.10 -0.75 4.32 4.98 2oqsA12 LYS 84 HB2 0.04 -0.05 0.24 -0.04 1.87 2.06 2oqsA12 LYS 84 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 2oqsA12 LYS 84 HG2 0.11 0.08 -0.22 -0.04 1.46 1.39 2oqsA12 LYS 84 HG3 0.22 -0.06 -0.21 -0.04 1.46 1.37 2oqsA12 LYS 84 HD2 0.22 -0.04 -0.11 -0.04 1.69 1.72 2oqsA12 LYS 84 HD3 0.09 -0.05 -0.11 -0.04 1.68 1.56 2oqsA12 LYS 84 HE2 0.07 -0.03 -0.07 -0.04 2.99 2.92 2oqsA12 LYS 84 HE3 0.04 0.16 -0.03 -0.04 2.99 3.12 2oqsA12 VAL 85 H -0.05 0.71 0.32 -0.55 8.24 8.67 2oqsA12 VAL 85 HA -0.09 -0.10 1.18 -0.75 4.13 4.37 2oqsA12 VAL 85 HB -0.07 0.05 0.08 -0.04 2.12 2.14 2oqsA12 VAL 85 HG13 -0.10 -0.08 0.10 -0.04 0.97 0.86 2oqsA12 VAL 85 HG23 -0.10 -0.00 -0.14 -0.04 0.95 0.66 2oqsA12 ALA 86 H -0.08 0.10 0.05 -0.55 8.40 7.91 2oqsA12 ALA 86 HA -0.02 0.13 0.63 -0.75 4.34 4.32 2oqsA12 ALA 86 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.30 2oqsA12 LYS 87 H -0.01 0.13 0.13 -0.55 8.42 8.12 2oqsA12 LYS 87 HA -0.01 0.21 0.75 -0.75 4.32 4.52 2oqsA12 LYS 87 HB2 -0.01 0.02 0.12 -0.04 1.87 1.97 2oqsA12 LYS 87 HB3 0.00 -0.04 0.08 -0.04 1.79 1.80 2oqsA12 LYS 87 HG2 -0.00 0.06 -0.01 -0.04 1.46 1.47 2oqsA12 LYS 87 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2oqsA12 LYS 87 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2oqsA12 LYS 87 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 2oqsA12 LYS 87 HE2 0.00 -0.05 -0.08 -0.04 2.99 2.83 2oqsA12 LYS 87 HE3 0.00 0.10 -0.15 -0.04 2.99 2.91 2oqsA12 PRO 88 HA 0.03 0.04 0.37 -0.51 4.44 4.37 2oqsA12 PRO 88 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 2oqsA12 PRO 88 HB3 0.06 0.02 0.02 -0.04 2.02 2.08 2oqsA12 PRO 88 HG2 0.03 0.00 0.14 -0.04 2.03 2.16 2oqsA12 PRO 88 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2oqsA12 PRO 88 HD2 0.01 0.07 0.25 -0.04 3.68 3.97 2oqsA12 PRO 88 HD3 0.01 0.33 0.21 -0.04 3.65 4.15 2oqsA12 THR 89 H 0.02 0.25 0.08 -0.55 8.28 8.09 2oqsA12 THR 89 HA 0.02 0.06 0.73 -0.75 4.39 4.45 2oqsA12 THR 89 HB 0.01 0.02 0.14 -0.04 4.32 4.45 2oqsA12 THR 89 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 2oqsA12 GLY 90 H 0.02 0.11 -0.02 -0.55 8.43 7.99 2oqsA12 GLY 90 HA2 0.03 -0.09 0.37 -0.51 4.01 3.81 2oqsA12 GLY 90 HA3 0.02 0.24 0.75 -0.51 4.01 4.51 2oqsA12 SER 91 H 0.04 0.05 0.11 -0.55 8.46 8.12 2oqsA12 SER 91 HA 0.04 0.18 0.51 -0.75 4.49 4.47 2oqsA12 SER 91 HB2 0.06 -0.09 0.13 -0.04 3.95 4.01 2oqsA12 SER 91 HB3 0.06 0.07 -0.02 -0.04 3.93 4.00 2oqsA12 HIS 92 H 0.13 -0.02 -0.03 -0.55 8.41 7.94 2oqsA12 HIS 92 HA 0.00 0.23 0.48 -0.75 4.63 4.59 2oqsA12 HIS 92 HB2 0.00 -0.04 0.05 -0.04 3.26 3.24 2oqsA12 HIS 92 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 2oqsA12 HIS 92 HD2 0.00 -0.00 0.01 -0.04 6.97 6.94 2oqsA12 HIS 92 HE1 0.00 0.00 -0.01 -0.04 7.75 7.70