============================================================================= 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 1.956 4.836 3.288 -99.200 -91.000 HIS 24 0.900 -2.408 -4.732 8.335 -99.200 -91.000 TYR 32 0.840 -4.946 -5.980 3.472 -99.200 -91.000 HIS 43 0.900 -2.942 12.844 8.778 -99.200 -91.000 HIS 67 0.900 6.708 -5.835 5.832 -99.200 -91.000 PHE 80 1.000 2.984 12.873 -9.646 -99.200 -91.000 TYR 82 0.840 -0.649 3.965 -11.472 -99.200 -91.000 HIS 92 0.900 -18.163 -12.794 2.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqsA2 MET 1 HA -0.02 -0.11 0.27 -0.75 4.52 3.91 2oqsA2 MET 1 HB2 -0.03 0.08 0.20 -0.04 2.15 2.36 2oqsA2 MET 1 HB3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 2oqsA2 MET 1 HG2 -0.02 -0.03 0.10 -0.04 2.63 2.64 2oqsA2 MET 1 HG3 -0.02 -0.04 0.08 -0.04 2.56 2.54 2oqsA2 MET 1 HE3 -0.02 -0.01 0.02 -0.04 2.10 2.05 2oqsA2 GLU 2 H -0.05 0.14 0.18 -0.55 8.60 8.32 2oqsA2 GLU 2 HA -0.19 0.17 1.08 -0.75 4.29 4.61 2oqsA2 GLU 2 HB2 -0.59 -0.03 0.01 -0.04 2.09 1.43 2oqsA2 GLU 2 HB3 -0.01 0.02 -0.08 -0.04 1.99 1.88 2oqsA2 GLU 2 HG2 -0.04 -0.00 0.04 -0.04 2.34 2.29 2oqsA2 GLU 2 HG3 0.07 -0.02 -0.07 -0.04 2.34 2.28 2oqsA2 ILE 3 H -0.43 0.60 0.27 -0.55 8.25 8.13 2oqsA2 ILE 3 HA -0.13 0.11 0.82 -0.75 4.18 4.23 2oqsA2 ILE 3 HB -0.14 -0.04 0.09 -0.04 1.89 1.75 2oqsA2 ILE 3 HG12 -0.09 -0.04 -0.13 -0.04 1.49 1.20 2oqsA2 ILE 3 HG13 -0.09 0.30 -0.25 -0.04 1.21 1.13 2oqsA2 ILE 3 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.64 2oqsA2 ILE 3 HD13 -0.11 -0.02 -0.31 -0.04 0.88 0.40 2oqsA2 LYS 4 H -0.05 0.21 0.19 -0.55 8.42 8.21 2oqsA2 LYS 4 HA 0.02 0.35 1.17 -0.75 4.32 5.10 2oqsA2 LYS 4 HB2 0.16 -0.07 0.01 -0.04 1.87 1.92 2oqsA2 LYS 4 HB3 0.19 -0.01 0.06 -0.04 1.79 2.00 2oqsA2 LYS 4 HG2 0.60 0.01 0.07 -0.04 1.46 2.11 2oqsA2 LYS 4 HG3 0.41 0.11 0.09 -0.04 1.46 2.03 2oqsA2 LYS 4 HD2 0.26 -0.03 -0.05 -0.04 1.69 1.84 2oqsA2 LYS 4 HD3 0.36 -0.03 -0.03 -0.04 1.68 1.93 2oqsA2 LYS 4 HE2 0.16 -0.01 -0.03 -0.04 2.99 3.06 2oqsA2 LYS 4 HE3 0.43 0.02 -0.08 -0.04 2.99 3.32 2oqsA2 LEU 5 H -0.05 0.39 0.36 -0.55 8.37 8.52 2oqsA2 LEU 5 HA -0.13 0.15 0.70 -0.75 4.35 4.31 2oqsA2 LEU 5 HB2 -0.08 -0.07 -0.20 -0.04 1.64 1.24 2oqsA2 LEU 5 HB3 -0.15 0.11 -0.07 -0.04 1.64 1.50 2oqsA2 LEU 5 HG -0.05 0.12 0.16 -0.04 1.64 1.83 2oqsA2 LEU 5 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.74 2oqsA2 LEU 5 HD23 -0.06 -0.00 0.08 -0.04 0.89 0.86 2oqsA2 ILE 6 H -0.31 0.17 0.16 -0.55 8.25 7.72 2oqsA2 ILE 6 HA -1.28 0.12 0.92 -0.75 4.18 3.19 2oqsA2 ILE 6 HB -0.24 -0.06 0.06 -0.04 1.89 1.61 2oqsA2 ILE 6 HG12 -0.05 0.24 -0.02 -0.04 1.49 1.62 2oqsA2 ILE 6 HG13 -0.00 -0.02 0.13 -0.04 1.21 1.28 2oqsA2 ILE 6 HG23 -0.09 0.02 -0.02 -0.04 0.93 0.80 2oqsA2 ILE 6 HD13 0.14 -0.02 0.01 -0.04 0.88 0.97 2oqsA2 LYS 7 H -0.21 0.51 0.32 -0.55 8.42 8.49 2oqsA2 LYS 7 HA -0.09 -0.10 0.30 -0.75 4.32 3.68 2oqsA2 LYS 7 HB2 -0.03 -0.04 -0.10 -0.04 1.87 1.66 2oqsA2 LYS 7 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.88 2oqsA2 LYS 7 HG2 -0.01 0.08 0.00 -0.04 1.46 1.50 2oqsA2 LYS 7 HG3 -0.03 0.16 -0.17 -0.04 1.46 1.37 2oqsA2 LYS 7 HD2 -0.04 -0.15 -0.18 -0.04 1.69 1.28 2oqsA2 LYS 7 HD3 -0.01 -0.02 -0.34 -0.04 1.68 1.27 2oqsA2 LYS 7 HE2 -0.03 0.14 -0.20 -0.04 2.99 2.86 2oqsA2 LYS 7 HE3 -0.04 -0.19 -0.10 -0.04 2.99 2.62 2oqsA2 GLY 8 H -0.05 0.06 0.08 -0.55 8.43 7.98 2oqsA2 GLY 8 HA2 -0.03 0.15 0.66 -0.51 4.01 4.29 2oqsA2 GLY 8 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.79 2oqsA2 PRO 9 HA -0.01 0.14 0.45 -0.51 4.44 4.51 2oqsA2 PRO 9 HB2 -0.01 -0.16 0.19 -0.04 2.28 2.26 2oqsA2 PRO 9 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2oqsA2 PRO 9 HG2 -0.01 0.05 0.11 -0.04 2.03 2.15 2oqsA2 PRO 9 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2oqsA2 PRO 9 HD2 -0.02 0.04 0.15 -0.04 3.68 3.81 2oqsA2 PRO 9 HD3 -0.01 0.14 0.20 -0.04 3.65 3.94 2oqsA2 LYS 10 H -0.02 0.08 0.06 -0.55 8.42 7.98 2oqsA2 LYS 10 HA -0.03 0.11 0.42 -0.75 4.32 4.07 2oqsA2 LYS 10 HB2 -0.04 -0.13 0.11 -0.04 1.87 1.76 2oqsA2 LYS 10 HB3 -0.04 0.01 0.01 -0.04 1.79 1.73 2oqsA2 LYS 10 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2oqsA2 LYS 10 HG3 -0.03 0.02 0.03 -0.04 1.46 1.44 2oqsA2 LYS 10 HD2 -0.02 0.03 0.02 -0.04 1.69 1.67 2oqsA2 LYS 10 HD3 -0.02 0.02 0.00 -0.04 1.68 1.64 2oqsA2 LYS 10 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 2oqsA2 LYS 10 HE3 -0.03 -0.04 -0.01 -0.04 2.99 2.88 2oqsA2 GLY 11 H -0.05 0.03 -0.17 -0.55 8.43 7.69 2oqsA2 GLY 11 HA2 -0.05 0.22 0.23 -0.51 4.01 3.90 2oqsA2 GLY 11 HA3 -0.08 0.02 0.38 -0.51 4.01 3.82 2oqsA2 LEU 12 H -0.18 0.17 0.10 -0.55 8.37 7.91 2oqsA2 LEU 12 HA -0.12 0.18 0.67 -0.75 4.35 4.33 2oqsA2 LEU 12 HB2 -0.73 -0.07 0.13 -0.04 1.64 0.92 2oqsA2 LEU 12 HB3 -1.44 -0.02 -0.05 -0.04 1.64 0.09 2oqsA2 LEU 12 HG -0.22 0.03 -0.03 -0.04 1.64 1.39 2oqsA2 LEU 12 HD13 -0.36 -0.00 -0.16 -0.04 0.93 0.37 2oqsA2 LEU 12 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.72 2oqsA2 GLY 13 H -0.25 0.13 0.13 -0.55 8.43 7.89 2oqsA2 GLY 13 HA2 -0.07 0.09 0.31 -0.51 4.01 3.83 2oqsA2 GLY 13 HA3 -0.01 0.07 0.63 -0.51 4.01 4.19 2oqsA2 PHE 14 H -0.39 0.15 0.11 -0.55 8.34 7.66 2oqsA2 PHE 14 HA 0.01 0.09 0.72 -0.75 4.62 4.68 2oqsA2 PHE 14 HB2 0.01 0.00 0.13 -0.04 3.15 3.25 2oqsA2 PHE 14 HB3 0.01 0.02 -0.08 -0.04 3.06 2.97 2oqsA2 PHE 14 HD2 -0.01 0.05 -0.35 -0.04 7.28 6.94 2oqsA2 PHE 14 HE2 -0.03 0.03 -0.17 -0.04 7.38 7.17 2oqsA2 PHE 14 HZ -0.03 0.06 -0.14 -0.04 7.32 7.17 2oqsA2 SER 15 H 0.32 0.30 0.28 -0.55 8.46 8.82 2oqsA2 SER 15 HA 0.13 0.22 0.91 -0.75 4.49 5.01 2oqsA2 SER 15 HB2 0.12 0.05 0.15 -0.04 3.95 4.23 2oqsA2 SER 15 HB3 0.09 0.08 0.01 -0.04 3.93 4.06 2oqsA2 ILE 16 H 0.15 0.32 0.24 -0.55 8.25 8.40 2oqsA2 ILE 16 HA 0.02 0.14 0.84 -0.75 4.18 4.42 2oqsA2 ILE 16 HB -0.01 0.07 -0.06 -0.04 1.89 1.85 2oqsA2 ILE 16 HG12 -0.13 0.05 -0.60 -0.04 1.49 0.77 2oqsA2 ILE 16 HG13 -0.06 0.05 -0.28 -0.04 1.21 0.88 2oqsA2 ILE 16 HG23 0.20 -0.01 -0.43 -0.04 0.93 0.64 2oqsA2 ILE 16 HD13 0.05 -0.04 -0.17 -0.04 0.88 0.68 2oqsA2 ALA 17 H 0.02 0.52 0.38 -0.55 8.40 8.77 2oqsA2 ALA 17 HA 0.45 0.18 0.82 -0.75 4.34 5.04 2oqsA2 ALA 17 HB3 0.32 0.01 -0.07 -0.04 1.41 1.63 2oqsA2 GLY 18 H 0.34 0.60 0.20 -0.55 8.43 9.02 2oqsA2 GLY 18 HA2 0.13 0.01 0.26 -0.51 4.01 3.90 2oqsA2 GLY 18 HA3 0.01 0.10 0.43 -0.51 4.01 4.03 2oqsA2 GLY 19 H 0.09 0.22 0.03 -0.55 8.43 8.22 2oqsA2 GLY 19 HA2 0.05 0.10 0.32 -0.51 4.01 3.98 2oqsA2 GLY 19 HA3 0.07 0.05 0.79 -0.51 4.01 4.41 2oqsA2 VAL 20 H 0.04 0.15 0.09 -0.55 8.24 7.98 2oqsA2 VAL 20 HA 0.03 0.04 0.46 -0.75 4.13 3.92 2oqsA2 VAL 20 HB 0.02 0.01 0.11 -0.04 2.12 2.22 2oqsA2 VAL 20 HG13 0.02 0.01 -0.04 -0.04 0.97 0.91 2oqsA2 VAL 20 HG23 0.02 0.01 0.06 -0.04 0.95 1.00 2oqsA2 GLY 21 H 0.02 0.15 0.16 -0.55 8.43 8.22 2oqsA2 GLY 21 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 2oqsA2 GLY 21 HA3 0.02 0.15 0.55 -0.51 4.01 4.21 2oqsA2 ASN 22 H 0.05 0.24 -0.90 -0.55 8.53 7.37 2oqsA2 ASN 22 HA 0.02 0.19 0.66 -0.75 4.76 4.89 2oqsA2 ASN 22 HB2 0.04 -0.04 0.17 -0.04 2.88 3.01 2oqsA2 ASN 22 HB3 -0.00 0.04 -0.05 -0.04 2.79 2.74 2oqsA2 ASN 22 HD21 0.04 0.05 -0.03 -0.04 7.03 7.05 2oqsA2 ASN 22 HD22 0.08 -0.18 0.05 -0.04 7.74 7.66 2oqsA2 GLN 23 H 0.05 -0.09 -0.04 -0.55 8.47 7.85 2oqsA2 GLN 23 HA 0.13 -0.08 0.42 -0.75 4.36 4.08 2oqsA2 GLN 23 HB2 0.08 0.08 0.04 -0.04 2.15 2.31 2oqsA2 GLN 23 HB3 0.06 0.08 -0.07 -0.04 2.02 2.05 2oqsA2 GLN 23 HG2 0.01 0.03 -0.43 -0.04 2.40 1.97 2oqsA2 GLN 23 HG3 0.01 0.12 -0.37 -0.04 2.39 2.11 2oqsA2 GLN 23 HE21 -0.00 0.09 -0.16 -0.04 6.97 6.85 2oqsA2 GLN 23 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.58 2oqsA2 HIS 24 H 0.19 0.20 0.07 -0.55 8.41 8.32 2oqsA2 HIS 24 HA 0.01 0.15 0.58 -0.75 4.63 4.63 2oqsA2 HIS 24 HB2 0.13 -0.11 0.04 -0.04 3.26 3.28 2oqsA2 HIS 24 HB3 -0.01 0.10 0.02 -0.04 3.20 3.27 2oqsA2 HIS 24 HD2 -0.33 0.03 -0.18 -0.04 6.97 6.45 2oqsA2 HIS 24 HE1 0.04 -0.03 -0.06 -0.04 7.75 7.65 2oqsA2 ILE 25 H -0.03 0.14 -0.02 -0.55 8.25 7.79 2oqsA2 ILE 25 HA -0.19 0.20 0.70 -0.75 4.18 4.15 2oqsA2 ILE 25 HB -0.33 -0.02 0.02 -0.04 1.89 1.52 2oqsA2 ILE 25 HG12 -0.36 0.20 -0.21 -0.04 1.49 1.08 2oqsA2 ILE 25 HG13 -0.58 -0.17 -0.53 -0.04 1.21 -0.12 2oqsA2 ILE 25 HG23 -0.16 0.03 -0.01 -0.04 0.93 0.74 2oqsA2 ILE 25 HD13 -0.67 -0.00 -0.07 -0.04 0.88 0.10 2oqsA2 PRO 26 HA -0.03 -0.03 0.32 -0.51 4.44 4.19 2oqsA2 PRO 26 HB2 -0.03 0.05 -0.02 -0.04 2.28 2.23 2oqsA2 PRO 26 HB3 -0.04 0.02 0.07 -0.04 2.02 2.04 2oqsA2 PRO 26 HG2 -0.06 0.04 0.10 -0.04 2.03 2.07 2oqsA2 PRO 26 HG3 -0.05 0.06 0.06 -0.04 2.03 2.06 2oqsA2 PRO 26 HD2 -0.11 0.14 0.21 -0.04 3.68 3.87 2oqsA2 PRO 26 HD3 -0.09 0.16 0.06 -0.04 3.65 3.74 2oqsA2 GLY 27 H -0.01 0.10 0.07 -0.55 8.43 8.04 2oqsA2 GLY 27 HA2 -0.00 -0.01 0.39 -0.51 4.01 3.88 2oqsA2 GLY 27 HA3 -0.01 0.20 0.71 -0.51 4.01 4.39 2oqsA2 ASP 28 H 0.00 0.37 -0.55 -0.55 8.40 7.67 2oqsA2 ASP 28 HA 0.07 0.08 0.73 -0.75 4.63 4.76 2oqsA2 ASP 28 HB2 0.07 0.04 0.05 -0.04 2.71 2.83 2oqsA2 ASP 28 HB3 0.17 0.02 0.13 -0.04 2.70 2.98 2oqsA2 ASN 29 H 0.07 0.27 0.19 -0.55 8.53 8.51 2oqsA2 ASN 29 HA 0.09 0.04 0.55 -0.75 4.76 4.69 2oqsA2 ASN 29 HB2 0.05 -0.18 0.14 -0.04 2.88 2.86 2oqsA2 ASN 29 HB3 0.04 -0.00 0.03 -0.04 2.79 2.82 2oqsA2 ASN 29 HD21 0.03 -0.20 0.06 -0.04 7.03 6.88 2oqsA2 ASN 29 HD22 0.03 0.04 0.16 -0.04 7.74 7.92 2oqsA2 SER 30 H 0.19 -0.00 -0.53 -0.55 8.46 7.58 2oqsA2 SER 30 HA 0.02 0.21 0.81 -0.75 4.49 4.78 2oqsA2 SER 30 HB2 -0.03 -0.05 0.03 -0.04 3.95 3.85 2oqsA2 SER 30 HB3 -0.11 0.27 0.17 -0.04 3.93 4.22 2oqsA2 ILE 31 H -0.05 0.43 0.33 -0.55 8.25 8.40 2oqsA2 ILE 31 HA 0.05 0.34 0.84 -0.75 4.18 4.67 2oqsA2 ILE 31 HB -0.08 -0.11 0.15 -0.04 1.89 1.81 2oqsA2 ILE 31 HG12 -0.04 0.20 0.22 -0.04 1.49 1.82 2oqsA2 ILE 31 HG13 -0.07 -0.13 0.04 -0.04 1.21 1.01 2oqsA2 ILE 31 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.73 2oqsA2 ILE 31 HD13 -0.01 0.06 -0.00 -0.04 0.88 0.88 2oqsA2 TYR 32 H 0.13 0.30 0.36 -0.55 8.29 8.52 2oqsA2 TYR 32 HA -0.15 0.45 1.00 -0.75 4.56 5.10 2oqsA2 TYR 32 HB2 -0.39 -0.11 0.01 -0.04 3.06 2.52 2oqsA2 TYR 32 HB3 -0.36 0.02 -0.08 -0.04 2.98 2.52 2oqsA2 TYR 32 HD2 0.03 0.12 -0.25 -0.04 7.15 7.01 2oqsA2 TYR 32 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 2oqsA2 VAL 33 H -0.13 0.31 0.14 -0.55 8.24 8.01 2oqsA2 VAL 33 HA -0.08 0.24 0.76 -0.75 4.13 4.29 2oqsA2 VAL 33 HB -0.15 -0.07 0.03 -0.04 2.12 1.89 2oqsA2 VAL 33 HG13 -0.09 -0.01 -0.24 -0.04 0.97 0.58 2oqsA2 VAL 33 HG23 -0.43 0.01 -0.11 -0.04 0.95 0.39 2oqsA2 THR 34 H 0.01 0.21 -0.21 -0.55 8.28 7.74 2oqsA2 THR 34 HA 0.20 0.21 0.69 -0.75 4.39 4.74 2oqsA2 THR 34 HB 0.23 0.05 -0.01 -0.04 4.32 4.55 2oqsA2 THR 34 HG23 0.15 0.05 -0.30 -0.04 1.22 1.07 2oqsA2 LYS 35 H 0.09 0.05 -0.02 -0.55 8.42 7.99 2oqsA2 LYS 35 HA 0.07 0.14 0.54 -0.75 4.32 4.31 2oqsA2 LYS 35 HB2 0.08 -0.08 -0.06 -0.04 1.87 1.76 2oqsA2 LYS 35 HB3 0.06 0.04 -0.10 -0.04 1.79 1.75 2oqsA2 LYS 35 HG2 0.06 0.11 0.09 -0.04 1.46 1.68 2oqsA2 LYS 35 HG3 0.08 -0.05 -0.59 -0.04 1.46 0.86 2oqsA2 LYS 35 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.55 2oqsA2 LYS 35 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2oqsA2 LYS 35 HE2 0.03 0.01 -0.02 -0.04 2.99 2.98 2oqsA2 LYS 35 HE3 0.05 0.04 -0.05 -0.04 2.99 2.98 2oqsA2 ILE 36 H 0.07 0.23 0.09 -0.55 8.25 8.09 2oqsA2 ILE 36 HA 0.19 0.05 1.04 -0.75 4.18 4.71 2oqsA2 ILE 36 HB 0.10 0.02 0.12 -0.04 1.89 2.09 2oqsA2 ILE 36 HG12 0.00 -0.03 -0.15 -0.04 1.49 1.27 2oqsA2 ILE 36 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 2oqsA2 ILE 36 HG23 0.18 0.05 -0.12 -0.04 0.93 1.00 2oqsA2 ILE 36 HD13 -0.06 -0.02 -0.19 -0.04 0.88 0.57 2oqsA2 ILE 37 H 0.11 0.49 0.39 -0.55 8.25 8.69 2oqsA2 ILE 37 HA -0.02 0.04 0.54 -0.75 4.18 3.99 2oqsA2 ILE 37 HB 0.00 0.05 0.04 -0.04 1.89 1.94 2oqsA2 ILE 37 HG12 -0.01 0.00 -0.07 -0.04 1.49 1.37 2oqsA2 ILE 37 HG13 0.01 0.01 -0.10 -0.04 1.21 1.08 2oqsA2 ILE 37 HG23 -0.05 0.04 -0.05 -0.04 0.93 0.83 2oqsA2 ILE 37 HD13 0.03 -0.04 -0.32 -0.04 0.88 0.51 2oqsA2 GLU 38 H -0.13 0.09 0.17 -0.55 8.60 8.18 2oqsA2 GLU 38 HA -1.10 0.07 0.44 -0.75 4.29 2.94 2oqsA2 GLU 38 HB2 -0.15 -0.01 0.14 -0.04 2.09 2.03 2oqsA2 GLU 38 HB3 -0.21 0.04 0.01 -0.04 1.99 1.79 2oqsA2 GLU 38 HG2 -0.36 0.03 0.07 -0.04 2.34 2.03 2oqsA2 GLU 38 HG3 -0.12 0.01 0.08 -0.04 2.34 2.27 2oqsA2 GLY 39 H -0.41 0.16 0.14 -0.55 8.43 7.77 2oqsA2 GLY 39 HA2 0.07 0.06 0.31 -0.51 4.01 3.94 2oqsA2 GLY 39 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 2oqsA2 GLY 40 H 0.01 0.14 -0.42 -0.55 8.43 7.62 2oqsA2 GLY 40 HA2 0.02 0.10 0.56 -0.51 4.01 4.19 2oqsA2 GLY 40 HA3 0.08 0.12 0.38 -0.51 4.01 4.08 2oqsA2 ALA 41 H 0.05 0.44 0.17 -0.55 8.40 8.51 2oqsA2 ALA 41 HA 0.04 0.08 0.37 -0.75 4.34 4.08 2oqsA2 ALA 41 HB3 0.07 0.03 0.18 -0.04 1.41 1.65 2oqsA2 ALA 42 H 0.27 0.22 -0.13 -0.55 8.40 8.21 2oqsA2 ALA 42 HA 0.01 0.03 0.44 -0.75 4.34 4.07 2oqsA2 ALA 42 HB3 -0.05 0.05 -0.04 -0.04 1.41 1.33 2oqsA2 HIS 43 H 0.20 0.06 -0.19 -0.55 8.41 7.93 2oqsA2 HIS 43 HA 0.01 0.07 0.31 -0.75 4.63 4.27 2oqsA2 HIS 43 HB2 0.04 0.12 0.04 -0.04 3.26 3.42 2oqsA2 HIS 43 HB3 0.03 -0.12 0.11 -0.04 3.20 3.18 2oqsA2 HIS 43 HD2 0.02 0.04 -0.08 -0.04 6.97 6.90 2oqsA2 HIS 43 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2oqsA2 LYS 44 H 0.13 0.74 -0.28 -0.55 8.42 8.46 2oqsA2 LYS 44 HA 0.03 0.01 0.43 -0.75 4.32 4.04 2oqsA2 LYS 44 HB2 0.05 0.10 -0.02 -0.04 1.87 1.96 2oqsA2 LYS 44 HB3 0.03 -0.04 -0.04 -0.04 1.79 1.71 2oqsA2 LYS 44 HG2 0.16 -0.15 -0.08 -0.04 1.46 1.34 2oqsA2 LYS 44 HG3 0.09 0.15 -0.45 -0.04 1.46 1.20 2oqsA2 LYS 44 HD2 0.03 0.07 -0.06 -0.04 1.69 1.69 2oqsA2 LYS 44 HD3 0.03 0.01 -0.04 -0.04 1.68 1.64 2oqsA2 LYS 44 HE2 0.07 -0.13 0.03 -0.04 2.99 2.93 2oqsA2 LYS 44 HE3 0.03 -0.00 0.02 -0.04 2.99 3.00 2oqsA2 ASP 45 H 0.01 0.34 -0.21 -0.55 8.40 8.00 2oqsA2 ASP 45 HA -0.02 0.03 0.49 -0.75 4.63 4.38 2oqsA2 ASP 45 HB2 -0.01 0.25 0.23 -0.04 2.71 3.15 2oqsA2 ASP 45 HB3 -0.03 -0.16 0.21 -0.04 2.70 2.68 2oqsA2 GLY 46 H -0.04 0.68 0.01 -0.55 8.43 8.53 2oqsA2 GLY 46 HA2 -0.08 0.06 0.25 -0.51 4.01 3.73 2oqsA2 GLY 46 HA3 -0.06 0.19 0.70 -0.51 4.01 4.33 2oqsA2 LYS 47 H -0.04 0.11 -0.43 -0.55 8.42 7.50 2oqsA2 LYS 47 HA -0.04 0.09 0.36 -0.75 4.32 3.97 2oqsA2 LYS 47 HB2 -0.05 -0.05 0.05 -0.04 1.87 1.78 2oqsA2 LYS 47 HB3 -0.06 0.00 -0.07 -0.04 1.79 1.62 2oqsA2 LYS 47 HG2 -0.04 0.00 0.02 -0.04 1.46 1.41 2oqsA2 LYS 47 HG3 -0.03 0.04 -0.02 -0.04 1.46 1.40 2oqsA2 LYS 47 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 2oqsA2 LYS 47 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.59 2oqsA2 LYS 47 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 2oqsA2 LYS 47 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2oqsA2 LEU 48 H -0.07 0.03 -0.17 -0.55 8.37 7.62 2oqsA2 LEU 48 HA -0.11 0.12 0.61 -0.75 4.35 4.22 2oqsA2 LEU 48 HB2 -0.14 -0.01 -0.02 -0.04 1.64 1.44 2oqsA2 LEU 48 HB3 -0.18 -0.09 0.01 -0.04 1.64 1.34 2oqsA2 LEU 48 HG -0.21 0.06 -0.09 -0.04 1.64 1.36 2oqsA2 LEU 48 HD13 -0.36 -0.01 -0.14 -0.04 0.93 0.39 2oqsA2 LEU 48 HD23 -0.41 -0.01 -0.38 -0.04 0.89 0.05 2oqsA2 GLN 49 H -0.08 0.24 0.13 -0.55 8.47 8.21 2oqsA2 GLN 49 HA -0.05 0.10 0.77 -0.75 4.36 4.42 2oqsA2 GLN 49 HB2 -0.03 -0.03 0.02 -0.04 2.15 2.08 2oqsA2 GLN 49 HB3 -0.04 0.15 -0.22 -0.04 2.02 1.86 2oqsA2 GLN 49 HG2 -0.02 0.11 -0.29 -0.04 2.40 2.16 2oqsA2 GLN 49 HG3 -0.02 -0.00 -0.07 -0.04 2.39 2.26 2oqsA2 GLN 49 HE21 -0.04 -0.14 0.07 -0.04 6.97 6.82 2oqsA2 GLN 49 HE22 -0.05 0.04 0.07 -0.04 7.69 7.71 2oqsA2 ILE 50 H -0.02 0.11 0.05 -0.55 8.25 7.84 2oqsA2 ILE 50 HA -0.02 -0.01 0.31 -0.75 4.18 3.71 2oqsA2 ILE 50 HB 0.03 0.00 0.07 -0.04 1.89 1.94 2oqsA2 ILE 50 HG12 0.04 0.08 -0.19 -0.04 1.49 1.38 2oqsA2 ILE 50 HG13 0.00 -0.10 -0.07 -0.04 1.21 1.00 2oqsA2 ILE 50 HG23 0.08 0.09 -0.08 -0.04 0.93 0.98 2oqsA2 ILE 50 HD13 0.03 -0.01 0.04 -0.04 0.88 0.90 2oqsA2 GLY 51 H 0.04 0.19 0.23 -0.55 8.43 8.35 2oqsA2 GLY 51 HA2 0.17 -0.00 0.34 -0.51 4.01 4.01 2oqsA2 GLY 51 HA3 0.08 0.20 0.86 -0.51 4.01 4.65 2oqsA2 ASP 52 H -0.01 0.30 0.03 -0.55 8.40 8.17 2oqsA2 ASP 52 HA -0.02 0.08 0.49 -0.75 4.63 4.43 2oqsA2 ASP 52 HB2 -0.12 0.06 -0.02 -0.04 2.71 2.59 2oqsA2 ASP 52 HB3 -0.07 0.06 0.10 -0.04 2.70 2.74 2oqsA2 LYS 53 H -0.18 0.12 0.16 -0.55 8.42 7.96 2oqsA2 LYS 53 HA -1.03 0.27 0.82 -0.75 4.32 3.63 2oqsA2 LYS 53 HB2 -0.42 0.01 -0.08 -0.04 1.87 1.35 2oqsA2 LYS 53 HB3 -1.33 0.01 -0.04 -0.04 1.79 0.39 2oqsA2 LYS 53 HG2 -0.14 -0.05 0.02 -0.04 1.46 1.24 2oqsA2 LYS 53 HG3 -0.07 0.05 0.06 -0.04 1.46 1.46 2oqsA2 LYS 53 HD2 0.04 0.08 -0.03 -0.04 1.69 1.75 2oqsA2 LYS 53 HD3 0.01 -0.04 0.09 -0.04 1.68 1.69 2oqsA2 LYS 53 HE2 0.10 -0.02 0.07 -0.04 2.99 3.10 2oqsA2 LYS 53 HE3 0.28 -0.04 0.03 -0.04 2.99 3.21 2oqsA2 LEU 54 H -0.39 0.43 0.18 -0.55 8.37 8.05 2oqsA2 LEU 54 HA -0.14 0.12 0.93 -0.75 4.35 4.51 2oqsA2 LEU 54 HB2 -0.15 0.27 0.14 -0.04 1.64 1.85 2oqsA2 LEU 54 HB3 -0.09 -0.08 -0.02 -0.04 1.64 1.41 2oqsA2 LEU 54 HG -0.10 0.01 -0.12 -0.04 1.64 1.38 2oqsA2 LEU 54 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2oqsA2 LEU 54 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 2oqsA2 LEU 55 H -0.07 0.70 0.58 -0.55 8.37 9.03 2oqsA2 LEU 55 HA -0.04 0.10 0.77 -0.75 4.35 4.42 2oqsA2 LEU 55 HB2 -0.04 -0.18 0.04 -0.04 1.64 1.42 2oqsA2 LEU 55 HB3 -0.03 0.09 -0.12 -0.04 1.64 1.54 2oqsA2 LEU 55 HG -0.01 0.05 -0.10 -0.04 1.64 1.54 2oqsA2 LEU 55 HD13 0.01 -0.02 -0.26 -0.04 0.93 0.61 2oqsA2 LEU 55 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.84 2oqsA2 ALA 56 H -0.02 0.73 0.42 -0.55 8.40 8.99 2oqsA2 ALA 56 HA 0.01 -0.03 0.92 -0.75 4.34 4.48 2oqsA2 ALA 56 HB3 0.03 -0.00 -0.22 -0.04 1.41 1.17 2oqsA2 VAL 57 H 0.03 1.02 0.24 -0.55 8.24 8.97 2oqsA2 VAL 57 HA 0.06 0.16 1.01 -0.75 4.13 4.61 2oqsA2 VAL 57 HB 0.02 -0.01 0.06 -0.04 2.12 2.14 2oqsA2 VAL 57 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 2oqsA2 VAL 57 HG23 0.01 -0.01 -0.25 -0.04 0.95 0.65 2oqsA2 ASN 58 H 0.16 0.57 0.26 -0.55 8.53 8.97 2oqsA2 ASN 58 HA 0.08 0.03 0.39 -0.75 4.76 4.51 2oqsA2 ASN 58 HB2 0.04 0.19 -0.12 -0.04 2.88 2.95 2oqsA2 ASN 58 HB3 0.03 -0.01 0.30 -0.04 2.79 3.07 2oqsA2 ASN 58 HD21 0.05 0.07 -0.10 -0.04 7.03 7.01 2oqsA2 ASN 58 HD22 0.07 0.02 0.08 -0.04 7.74 7.87 2oqsA2 ASN 59 H 0.08 0.08 -0.26 -0.55 8.53 7.88 2oqsA2 ASN 59 HA 0.02 -0.00 0.22 -0.75 4.76 4.25 2oqsA2 ASN 59 HB2 -0.02 -0.03 -0.30 -0.04 2.88 2.49 2oqsA2 ASN 59 HB3 0.00 0.12 0.26 -0.04 2.79 3.12 2oqsA2 ASN 59 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.88 2oqsA2 ASN 59 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 2oqsA2 VAL 60 H 0.03 0.40 -0.68 -0.55 8.24 7.43 2oqsA2 VAL 60 HA 0.01 0.11 0.66 -0.75 4.13 4.15 2oqsA2 VAL 60 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 2oqsA2 VAL 60 HG13 0.01 0.02 -0.02 -0.04 0.97 0.93 2oqsA2 VAL 60 HG23 0.01 -0.08 -0.03 -0.04 0.95 0.82 2oqsA2 CYS 61 H 0.01 0.16 0.17 -0.55 8.50 8.30 2oqsA2 CYS 61 HA 0.01 0.17 0.83 -0.75 4.58 4.84 2oqsA2 CYS 61 HB2 0.00 -0.02 0.13 -0.04 2.97 3.04 2oqsA2 CYS 61 HB3 0.01 0.07 0.12 -0.04 2.97 3.12 2oqsA2 LEU 62 H -0.01 0.67 0.10 -0.55 8.37 8.59 2oqsA2 LEU 62 HA -0.01 0.15 0.66 -0.75 4.35 4.39 2oqsA2 LEU 62 HB2 -0.02 -0.04 -0.24 -0.04 1.64 1.30 2oqsA2 LEU 62 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.47 2oqsA2 LEU 62 HG -0.03 -0.03 -0.03 -0.04 1.64 1.50 2oqsA2 LEU 62 HD13 -0.01 0.05 -0.23 -0.04 0.93 0.70 2oqsA2 LEU 62 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2oqsA2 GLU 63 H -0.00 0.06 -0.26 -0.55 8.60 7.85 2oqsA2 GLU 63 HA -0.00 0.15 0.90 -0.75 4.29 4.59 2oqsA2 GLU 63 HB2 0.01 -0.03 0.09 -0.04 2.09 2.11 2oqsA2 GLU 63 HB3 -0.01 0.11 0.16 -0.04 1.99 2.20 2oqsA2 GLU 63 HG2 0.00 -0.00 0.09 -0.04 2.34 2.38 2oqsA2 GLU 63 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 2oqsA2 GLU 64 H 0.01 0.08 -0.17 -0.55 8.60 7.97 2oqsA2 GLU 64 HA 0.02 0.21 0.83 -0.75 4.29 4.59 2oqsA2 GLU 64 HB2 0.01 -0.04 -0.02 -0.04 2.09 1.99 2oqsA2 GLU 64 HB3 0.01 0.01 0.23 -0.04 1.99 2.20 2oqsA2 GLU 64 HG2 0.02 0.08 0.01 -0.04 2.34 2.40 2oqsA2 GLU 64 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2oqsA2 VAL 65 H 0.02 0.31 -0.26 -0.55 8.24 7.76 2oqsA2 VAL 65 HA 0.02 0.13 0.77 -0.75 4.13 4.29 2oqsA2 VAL 65 HB 0.01 -0.07 0.02 -0.04 2.12 2.04 2oqsA2 VAL 65 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 2oqsA2 VAL 65 HG23 -0.00 -0.02 -0.19 -0.04 0.95 0.69 2oqsA2 THR 66 H 0.02 0.12 0.13 -0.55 8.28 8.00 2oqsA2 THR 66 HA 0.05 0.09 0.44 -0.75 4.39 4.22 2oqsA2 THR 66 HB 0.04 -0.12 0.07 -0.04 4.32 4.27 2oqsA2 THR 66 HG23 0.06 0.02 0.11 -0.04 1.22 1.37 2oqsA2 HIS 67 H 0.14 0.15 0.22 -0.55 8.41 8.38 2oqsA2 HIS 67 HA 0.04 0.16 0.38 -0.75 4.63 4.45 2oqsA2 HIS 67 HB2 0.04 0.23 0.21 -0.04 3.26 3.70 2oqsA2 HIS 67 HB3 0.03 -0.09 0.11 -0.04 3.20 3.20 2oqsA2 HIS 67 HD2 0.06 -0.03 0.20 -0.04 6.97 7.16 2oqsA2 HIS 67 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2oqsA2 GLU 68 H 0.12 0.08 -0.28 -0.55 8.60 7.97 2oqsA2 GLU 68 HA 0.11 0.09 0.33 -0.75 4.29 4.07 2oqsA2 GLU 68 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 2oqsA2 GLU 68 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 2oqsA2 GLU 68 HG2 0.05 0.06 0.02 -0.04 2.34 2.44 2oqsA2 GLU 68 HG3 0.08 -0.06 0.05 -0.04 2.34 2.37 2oqsA2 GLU 69 H 0.02 0.19 -0.34 -0.55 8.60 7.92 2oqsA2 GLU 69 HA 0.00 0.04 0.35 -0.75 4.29 3.93 2oqsA2 GLU 69 HB2 0.00 0.15 -0.02 -0.04 2.09 2.18 2oqsA2 GLU 69 HB3 -0.00 0.05 -0.10 -0.04 1.99 1.90 2oqsA2 GLU 69 HG2 0.01 -0.07 0.00 -0.04 2.34 2.24 2oqsA2 GLU 69 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2oqsA2 ALA 70 H -0.07 0.36 -0.40 -0.55 8.40 7.74 2oqsA2 ALA 70 HA -0.07 0.02 0.31 -0.75 4.34 3.85 2oqsA2 ALA 70 HB3 -0.28 0.04 -0.04 -0.04 1.41 1.09 2oqsA2 VAL 71 H -0.09 0.50 -0.21 -0.55 8.24 7.89 2oqsA2 VAL 71 HA -0.02 0.05 0.52 -0.75 4.13 3.93 2oqsA2 VAL 71 HB 0.06 0.08 0.11 -0.04 2.12 2.33 2oqsA2 VAL 71 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 2oqsA2 VAL 71 HG23 0.10 -0.01 -0.05 -0.04 0.95 0.95 2oqsA2 THR 72 H -0.00 0.68 0.00 -0.55 8.28 8.41 2oqsA2 THR 72 HA 0.00 0.03 0.38 -0.75 4.39 4.06 2oqsA2 THR 72 HB 0.01 0.01 0.09 -0.04 4.32 4.37 2oqsA2 THR 72 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2oqsA2 ALA 73 H -0.01 0.46 -0.37 -0.55 8.40 7.93 2oqsA2 ALA 73 HA 0.01 0.11 0.53 -0.75 4.34 4.24 2oqsA2 ALA 73 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2oqsA2 LEU 74 H -0.00 0.27 -0.26 -0.55 8.37 7.83 2oqsA2 LEU 74 HA 0.03 0.05 0.39 -0.75 4.35 4.07 2oqsA2 LEU 74 HB2 0.01 0.11 0.15 -0.04 1.64 1.86 2oqsA2 LEU 74 HB3 -0.02 -0.08 -0.10 -0.04 1.64 1.39 2oqsA2 LEU 74 HG 0.16 -0.05 -0.11 -0.04 1.64 1.60 2oqsA2 LEU 74 HD13 0.24 -0.02 -0.11 -0.04 0.93 1.00 2oqsA2 LEU 74 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2oqsA2 LYS 75 H -0.01 0.52 -0.21 -0.55 8.42 8.16 2oqsA2 LYS 75 HA -0.05 -0.02 0.44 -0.75 4.32 3.93 2oqsA2 LYS 75 HB2 -0.03 -0.11 0.07 -0.04 1.87 1.76 2oqsA2 LYS 75 HB3 -0.01 0.24 0.14 -0.04 1.79 2.11 2oqsA2 LYS 75 HG2 -0.01 0.05 -0.29 -0.04 1.46 1.17 2oqsA2 LYS 75 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2oqsA2 LYS 75 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 2oqsA2 LYS 75 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 2oqsA2 LYS 75 HE2 0.00 0.03 -0.17 -0.04 2.99 2.82 2oqsA2 LYS 75 HE3 0.00 0.02 -0.05 -0.04 2.99 2.92 2oqsA2 ASN 76 H -0.00 0.21 -0.56 -0.55 8.53 7.63 2oqsA2 ASN 76 HA 0.00 0.04 0.48 -0.75 4.76 4.53 2oqsA2 ASN 76 HB2 0.01 0.28 0.20 -0.04 2.88 3.33 2oqsA2 ASN 76 HB3 0.01 -0.01 0.23 -0.04 2.79 2.98 2oqsA2 ASN 76 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.93 2oqsA2 ASN 76 HD22 0.01 0.02 0.02 -0.04 7.74 7.74 2oqsA2 THR 77 H -0.01 0.56 0.23 -0.55 8.28 8.51 2oqsA2 THR 77 HA 0.02 0.12 0.84 -0.75 4.39 4.62 2oqsA2 THR 77 HB -0.00 0.04 -0.23 -0.04 4.32 4.09 2oqsA2 THR 77 HG23 -0.03 0.03 -0.01 -0.04 1.22 1.16 2oqsA2 SER 78 H 0.03 0.15 0.02 -0.55 8.46 8.12 2oqsA2 SER 78 HA 0.01 0.26 0.93 -0.75 4.49 4.94 2oqsA2 SER 78 HB2 0.04 -0.10 0.17 -0.04 3.95 4.01 2oqsA2 SER 78 HB3 0.03 0.02 0.07 -0.04 3.93 4.00 2oqsA2 ASP 79 H 0.07 0.05 0.21 -0.55 8.40 8.18 2oqsA2 ASP 79 HA 0.07 0.25 0.89 -0.75 4.63 5.10 2oqsA2 ASP 79 HB2 0.12 -0.08 0.22 -0.04 2.71 2.93 2oqsA2 ASP 79 HB3 0.16 0.03 0.07 -0.04 2.70 2.92 2oqsA2 PHE 80 H 0.20 0.04 0.24 -0.55 8.34 8.27 2oqsA2 PHE 80 HA 0.03 0.26 1.03 -0.75 4.62 5.19 2oqsA2 PHE 80 HB2 0.03 -0.07 0.07 -0.04 3.15 3.13 2oqsA2 PHE 80 HB3 0.05 0.01 0.01 -0.04 3.06 3.09 2oqsA2 PHE 80 HD2 0.04 -0.04 -0.08 -0.04 7.28 7.16 2oqsA2 PHE 80 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 2oqsA2 PHE 80 HZ 0.02 -0.00 -0.10 -0.04 7.32 7.19 2oqsA2 VAL 81 H 0.03 0.44 0.31 -0.55 8.24 8.47 2oqsA2 VAL 81 HA 0.12 0.17 0.84 -0.75 4.13 4.51 2oqsA2 VAL 81 HB -0.02 -0.00 -0.16 -0.04 2.12 1.89 2oqsA2 VAL 81 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.70 2oqsA2 VAL 81 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 2oqsA2 TYR 82 H 0.17 0.22 0.10 -0.55 8.29 8.24 2oqsA2 TYR 82 HA 0.05 0.28 1.05 -0.75 4.56 5.19 2oqsA2 TYR 82 HB2 0.07 0.02 -0.10 -0.04 3.06 3.00 2oqsA2 TYR 82 HB3 0.04 -0.10 0.20 -0.04 2.98 3.08 2oqsA2 TYR 82 HD2 0.04 -0.08 -0.11 -0.04 7.15 6.96 2oqsA2 TYR 82 HE2 0.02 0.01 -0.11 -0.04 6.85 6.72 2oqsA2 LEU 83 H -0.15 0.71 0.27 -0.55 8.37 8.65 2oqsA2 LEU 83 HA -0.02 0.10 0.88 -0.75 4.35 4.57 2oqsA2 LEU 83 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 2oqsA2 LEU 83 HB3 -0.11 0.01 0.10 -0.04 1.64 1.60 2oqsA2 LEU 83 HG -0.06 0.05 -0.09 -0.04 1.64 1.49 2oqsA2 LEU 83 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 2oqsA2 LEU 83 HD23 -0.10 -0.00 -0.17 -0.04 0.89 0.57 2oqsA2 LYS 84 H -0.02 0.81 0.45 -0.55 8.42 9.10 2oqsA2 LYS 84 HA -0.11 0.21 1.09 -0.75 4.32 4.76 2oqsA2 LYS 84 HB2 0.04 0.01 0.19 -0.04 1.87 2.07 2oqsA2 LYS 84 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2oqsA2 LYS 84 HG2 0.24 -0.06 -0.23 -0.04 1.46 1.36 2oqsA2 LYS 84 HG3 0.17 -0.04 -0.11 -0.04 1.46 1.44 2oqsA2 LYS 84 HD2 -0.05 0.08 0.09 -0.04 1.69 1.77 2oqsA2 LYS 84 HD3 0.24 -0.06 -0.11 -0.04 1.68 1.71 2oqsA2 LYS 84 HE2 0.06 -0.10 -0.11 -0.04 2.99 2.79 2oqsA2 LYS 84 HE3 0.01 0.15 -0.11 -0.04 2.99 3.00 2oqsA2 VAL 85 H -0.09 0.50 0.21 -0.55 8.24 8.31 2oqsA2 VAL 85 HA -0.09 -0.11 1.09 -0.75 4.13 4.26 2oqsA2 VAL 85 HB -0.09 -0.00 0.03 -0.04 2.12 2.02 2oqsA2 VAL 85 HG13 -0.10 -0.05 -0.08 -0.04 0.97 0.70 2oqsA2 VAL 85 HG23 -0.12 -0.03 -0.18 -0.04 0.95 0.59 2oqsA2 ALA 86 H -0.07 0.11 0.02 -0.55 8.40 7.92 2oqsA2 ALA 86 HA -0.03 0.26 0.95 -0.75 4.34 4.77 2oqsA2 ALA 86 HB3 -0.02 0.00 -0.05 -0.04 1.41 1.30 2oqsA2 LYS 87 H -0.02 0.19 0.09 -0.55 8.42 8.13 2oqsA2 LYS 87 HA -0.01 0.09 0.48 -0.75 4.32 4.12 2oqsA2 LYS 87 HB2 -0.00 -0.02 0.16 -0.04 1.87 1.96 2oqsA2 LYS 87 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 2oqsA2 LYS 87 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 2oqsA2 LYS 87 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.38 2oqsA2 LYS 87 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2oqsA2 LYS 87 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2oqsA2 LYS 87 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2oqsA2 LYS 87 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2oqsA2 PRO 88 HA 0.02 0.03 0.36 -0.51 4.44 4.34 2oqsA2 PRO 88 HB2 0.06 -0.03 0.03 -0.04 2.28 2.30 2oqsA2 PRO 88 HB3 0.05 0.00 0.05 -0.04 2.02 2.08 2oqsA2 PRO 88 HG2 0.12 0.02 0.08 -0.04 2.03 2.21 2oqsA2 PRO 88 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2oqsA2 PRO 88 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 2oqsA2 PRO 88 HD3 -0.00 0.28 0.36 -0.04 3.65 4.25 2oqsA2 THR 89 H 0.03 0.23 0.17 -0.55 8.28 8.15 2oqsA2 THR 89 HA 0.05 0.04 0.76 -0.75 4.39 4.49 2oqsA2 THR 89 HB 0.03 -0.03 -0.01 -0.04 4.32 4.26 2oqsA2 THR 89 HG23 0.02 0.04 -0.17 -0.04 1.22 1.08 2oqsA2 GLY 90 H 0.08 0.07 0.16 -0.55 8.43 8.19 2oqsA2 GLY 90 HA2 0.05 0.02 0.28 -0.51 4.01 3.85 2oqsA2 GLY 90 HA3 0.03 0.28 0.90 -0.51 4.01 4.71 2oqsA2 SER 91 H 0.06 -0.02 0.03 -0.55 8.46 7.99 2oqsA2 SER 91 HA -0.02 0.15 0.43 -0.75 4.49 4.30 2oqsA2 SER 91 HB2 -0.13 0.06 -0.01 -0.04 3.95 3.84 2oqsA2 SER 91 HB3 -0.02 0.01 0.00 -0.04 3.93 3.88 2oqsA2 HIS 92 H 0.16 -0.07 -0.16 -0.55 8.41 7.80 2oqsA2 HIS 92 HA 0.00 0.17 0.31 -0.75 4.63 4.36 2oqsA2 HIS 92 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 2oqsA2 HIS 92 HB3 0.00 0.05 0.04 -0.04 3.20 3.25 2oqsA2 HIS 92 HD2 0.00 0.03 -0.01 -0.04 6.97 6.94 2oqsA2 HIS 92 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74