============================================================================= 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 1.886 4.462 3.375 -99.200 -91.000 HIS 24 0.900 -2.536 -5.088 8.269 -99.200 -91.000 TYR 32 0.840 -4.971 -6.038 3.390 -99.200 -91.000 HIS 43 0.900 -3.091 12.949 8.219 -99.200 -91.000 HIS 67 0.900 6.831 -5.745 5.748 -99.200 -91.000 PHE 80 1.000 2.685 12.099 -9.207 -99.200 -91.000 TYR 82 0.840 -1.350 4.011 -11.567 -99.200 -91.000 HIS 92 0.900 -16.250 -19.553 2.907 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqsA7 MET 1 HA -0.02 -0.08 0.21 -0.75 4.52 3.88 2oqsA7 MET 1 HB2 -0.03 -0.01 0.10 -0.04 2.15 2.18 2oqsA7 MET 1 HB3 -0.04 -0.01 -0.07 -0.04 2.03 1.86 2oqsA7 MET 1 HG2 -0.02 0.02 -0.01 -0.04 2.63 2.58 2oqsA7 MET 1 HG3 -0.02 -0.01 0.04 -0.04 2.56 2.53 2oqsA7 MET 1 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 2oqsA7 GLU 2 H -0.04 0.16 0.08 -0.55 8.60 8.26 2oqsA7 GLU 2 HA -0.19 0.22 1.01 -0.75 4.29 4.58 2oqsA7 GLU 2 HB2 -0.37 -0.02 -0.06 -0.04 2.09 1.60 2oqsA7 GLU 2 HB3 0.01 0.05 -0.08 -0.04 1.99 1.93 2oqsA7 GLU 2 HG2 -0.03 -0.02 0.19 -0.04 2.34 2.44 2oqsA7 GLU 2 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 2oqsA7 ILE 3 H -0.26 0.56 0.21 -0.55 8.25 8.22 2oqsA7 ILE 3 HA -0.08 0.12 0.79 -0.75 4.18 4.26 2oqsA7 ILE 3 HB -0.12 0.00 0.22 -0.04 1.89 1.95 2oqsA7 ILE 3 HG12 -0.08 -0.05 -0.14 -0.04 1.49 1.18 2oqsA7 ILE 3 HG13 -0.08 0.03 -0.25 -0.04 1.21 0.87 2oqsA7 ILE 3 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 2oqsA7 ILE 3 HD13 -0.10 0.04 -0.18 -0.04 0.88 0.60 2oqsA7 LYS 4 H -0.01 0.26 0.10 -0.55 8.42 8.22 2oqsA7 LYS 4 HA 0.12 0.25 0.99 -0.75 4.32 4.93 2oqsA7 LYS 4 HB2 0.09 0.04 0.10 -0.04 1.87 2.05 2oqsA7 LYS 4 HB3 0.37 0.00 0.13 -0.04 1.79 2.25 2oqsA7 LYS 4 HG2 0.18 -0.02 -0.07 -0.04 1.46 1.51 2oqsA7 LYS 4 HG3 0.19 -0.01 -0.09 -0.04 1.46 1.51 2oqsA7 LYS 4 HD2 0.14 0.02 -0.08 -0.04 1.69 1.72 2oqsA7 LYS 4 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 2oqsA7 LYS 4 HE2 0.26 -0.03 -0.08 -0.04 2.99 3.11 2oqsA7 LYS 4 HE3 0.21 0.01 -0.06 -0.04 2.99 3.11 2oqsA7 LEU 5 H 0.03 0.46 0.15 -0.55 8.37 8.46 2oqsA7 LEU 5 HA -0.10 0.12 0.73 -0.75 4.35 4.34 2oqsA7 LEU 5 HB2 -0.03 0.04 0.08 -0.04 1.64 1.68 2oqsA7 LEU 5 HB3 -0.10 0.03 -0.15 -0.04 1.64 1.38 2oqsA7 LEU 5 HG -0.01 -0.04 -0.18 -0.04 1.64 1.37 2oqsA7 LEU 5 HD13 0.07 -0.02 -0.17 -0.04 0.93 0.77 2oqsA7 LEU 5 HD23 -0.02 0.06 -0.06 -0.04 0.89 0.82 2oqsA7 ILE 6 H -0.35 0.17 0.16 -0.55 8.25 7.68 2oqsA7 ILE 6 HA -1.53 0.10 0.78 -0.75 4.18 2.78 2oqsA7 ILE 6 HB -0.49 -0.01 0.07 -0.04 1.89 1.42 2oqsA7 ILE 6 HG12 -0.15 0.13 -0.24 -0.04 1.49 1.19 2oqsA7 ILE 6 HG13 -0.20 0.04 0.06 -0.04 1.21 1.06 2oqsA7 ILE 6 HG23 -0.12 -0.02 0.03 -0.04 0.93 0.79 2oqsA7 ILE 6 HD13 0.10 -0.02 -0.03 -0.04 0.88 0.89 2oqsA7 LYS 7 H -0.32 0.55 0.20 -0.55 8.42 8.31 2oqsA7 LYS 7 HA -0.12 -0.11 0.36 -0.75 4.32 3.70 2oqsA7 LYS 7 HB2 -0.07 -0.03 -0.36 -0.04 1.87 1.37 2oqsA7 LYS 7 HB3 -0.05 0.16 -0.07 -0.04 1.79 1.78 2oqsA7 LYS 7 HG2 -0.07 -0.10 -0.34 -0.04 1.46 0.91 2oqsA7 LYS 7 HG3 -0.03 0.05 -0.50 -0.04 1.46 0.94 2oqsA7 LYS 7 HD2 -0.08 -0.15 -0.04 -0.04 1.69 1.38 2oqsA7 LYS 7 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.45 2oqsA7 LYS 7 HE2 -0.04 0.08 -0.07 -0.04 2.99 2.92 2oqsA7 LYS 7 HE3 -0.04 0.09 -0.18 -0.04 2.99 2.82 2oqsA7 GLY 8 H -0.08 0.01 0.17 -0.55 8.43 7.98 2oqsA7 GLY 8 HA2 -0.04 0.23 0.81 -0.51 4.01 4.50 2oqsA7 GLY 8 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.75 2oqsA7 PRO 9 HA -0.02 0.11 0.37 -0.51 4.44 4.38 2oqsA7 PRO 9 HB2 -0.02 0.00 0.05 -0.04 2.28 2.28 2oqsA7 PRO 9 HB3 -0.02 0.04 0.09 -0.04 2.02 2.10 2oqsA7 PRO 9 HG2 -0.01 0.04 0.10 -0.04 2.03 2.11 2oqsA7 PRO 9 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2oqsA7 PRO 9 HD2 -0.02 0.06 0.21 -0.04 3.68 3.88 2oqsA7 PRO 9 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 2oqsA7 LYS 10 H -0.03 0.04 -0.13 -0.55 8.42 7.75 2oqsA7 LYS 10 HA -0.04 0.11 0.53 -0.75 4.32 4.18 2oqsA7 LYS 10 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.91 2oqsA7 LYS 10 HB3 -0.04 0.01 0.11 -0.04 1.79 1.84 2oqsA7 LYS 10 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.38 2oqsA7 LYS 10 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 2oqsA7 LYS 10 HD2 -0.04 0.03 -0.14 -0.04 1.69 1.50 2oqsA7 LYS 10 HD3 -0.05 -0.10 -0.12 -0.04 1.68 1.38 2oqsA7 LYS 10 HE2 -0.03 0.09 -0.09 -0.04 2.99 2.92 2oqsA7 LYS 10 HE3 -0.04 -0.02 -0.49 -0.04 2.99 2.40 2oqsA7 GLY 11 H -0.05 0.04 0.00 -0.55 8.43 7.88 2oqsA7 GLY 11 HA2 -0.08 0.02 0.24 -0.51 4.01 3.69 2oqsA7 GLY 11 HA3 -0.09 0.27 0.85 -0.51 4.01 4.53 2oqsA7 LEU 12 H -0.16 0.28 0.11 -0.55 8.37 8.04 2oqsA7 LEU 12 HA -0.13 -0.01 0.35 -0.75 4.35 3.81 2oqsA7 LEU 12 HB2 -0.61 -0.05 0.12 -0.04 1.64 1.06 2oqsA7 LEU 12 HB3 -1.69 -0.02 -0.04 -0.04 1.64 -0.15 2oqsA7 LEU 12 HG -0.15 -0.04 0.06 -0.04 1.64 1.47 2oqsA7 LEU 12 HD13 -0.17 0.02 0.03 -0.04 0.93 0.76 2oqsA7 LEU 12 HD23 -0.12 0.03 -0.02 -0.04 0.89 0.74 2oqsA7 GLY 13 H -0.29 0.17 -0.13 -0.55 8.43 7.63 2oqsA7 GLY 13 HA2 -0.10 0.09 0.26 -0.51 4.01 3.75 2oqsA7 GLY 13 HA3 -0.05 0.09 0.45 -0.51 4.01 3.98 2oqsA7 PHE 14 H -0.36 0.21 0.07 -0.55 8.34 7.72 2oqsA7 PHE 14 HA 0.01 0.06 0.68 -0.75 4.62 4.62 2oqsA7 PHE 14 HB2 0.01 -0.02 0.11 -0.04 3.15 3.20 2oqsA7 PHE 14 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 2oqsA7 PHE 14 HD2 -0.00 0.06 -0.40 -0.04 7.28 6.89 2oqsA7 PHE 14 HE2 -0.03 0.01 -0.16 -0.04 7.38 7.16 2oqsA7 PHE 14 HZ -0.03 0.04 -0.11 -0.04 7.32 7.18 2oqsA7 SER 15 H 0.31 0.29 0.29 -0.55 8.46 8.80 2oqsA7 SER 15 HA 0.18 0.24 0.95 -0.75 4.49 5.10 2oqsA7 SER 15 HB2 0.12 0.04 0.13 -0.04 3.95 4.20 2oqsA7 SER 15 HB3 0.10 0.08 0.05 -0.04 3.93 4.12 2oqsA7 ILE 16 H 0.17 0.31 0.24 -0.55 8.25 8.42 2oqsA7 ILE 16 HA 0.00 0.18 0.83 -0.75 4.18 4.43 2oqsA7 ILE 16 HB 0.02 0.09 -0.03 -0.04 1.89 1.93 2oqsA7 ILE 16 HG12 0.20 0.01 -0.30 -0.04 1.49 1.36 2oqsA7 ILE 16 HG13 0.15 -0.09 -0.07 -0.04 1.21 1.17 2oqsA7 ILE 16 HG23 0.09 -0.02 -0.32 -0.04 0.93 0.65 2oqsA7 ILE 16 HD13 -0.08 0.04 -0.33 -0.04 0.88 0.47 2oqsA7 ALA 17 H 0.02 0.48 0.37 -0.55 8.40 8.73 2oqsA7 ALA 17 HA 0.48 0.16 0.80 -0.75 4.34 5.02 2oqsA7 ALA 17 HB3 0.29 0.02 0.01 -0.04 1.41 1.69 2oqsA7 GLY 18 H 0.33 0.41 0.11 -0.55 8.43 8.73 2oqsA7 GLY 18 HA2 0.13 0.05 0.20 -0.51 4.01 3.88 2oqsA7 GLY 18 HA3 0.02 0.09 0.44 -0.51 4.01 4.06 2oqsA7 GLY 19 H 0.09 0.26 0.00 -0.55 8.43 8.23 2oqsA7 GLY 19 HA2 0.05 0.10 0.32 -0.51 4.01 3.97 2oqsA7 GLY 19 HA3 0.07 0.04 0.84 -0.51 4.01 4.44 2oqsA7 VAL 20 H 0.04 0.14 0.08 -0.55 8.24 7.96 2oqsA7 VAL 20 HA 0.04 0.05 0.47 -0.75 4.13 3.93 2oqsA7 VAL 20 HB 0.02 0.04 0.04 -0.04 2.12 2.19 2oqsA7 VAL 20 HG13 0.03 0.02 0.05 -0.04 0.97 1.02 2oqsA7 VAL 20 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 2oqsA7 GLY 21 H 0.03 0.15 0.16 -0.55 8.43 8.22 2oqsA7 GLY 21 HA2 0.02 0.05 0.38 -0.51 4.01 3.94 2oqsA7 GLY 21 HA3 0.02 0.14 0.54 -0.51 4.01 4.20 2oqsA7 ASN 22 H 0.05 0.22 -0.87 -0.55 8.53 7.38 2oqsA7 ASN 22 HA 0.02 0.20 0.65 -0.75 4.76 4.88 2oqsA7 ASN 22 HB2 0.09 -0.06 0.14 -0.04 2.88 3.00 2oqsA7 ASN 22 HB3 0.01 0.05 -0.01 -0.04 2.79 2.79 2oqsA7 ASN 22 HD21 0.07 -0.12 0.00 -0.04 7.03 6.95 2oqsA7 ASN 22 HD22 0.04 0.06 -0.12 -0.04 7.74 7.67 2oqsA7 GLN 23 H 0.04 -0.11 -0.04 -0.55 8.47 7.82 2oqsA7 GLN 23 HA 0.11 -0.01 0.37 -0.75 4.36 4.08 2oqsA7 GLN 23 HB2 0.02 -0.03 -0.13 -0.04 2.15 1.97 2oqsA7 GLN 23 HB3 0.04 0.12 -0.07 -0.04 2.02 2.07 2oqsA7 GLN 23 HG2 0.06 -0.01 -0.23 -0.04 2.40 2.17 2oqsA7 GLN 23 HG3 0.04 -0.13 0.13 -0.04 2.39 2.39 2oqsA7 GLN 23 HE21 0.03 -0.04 -0.08 -0.04 6.97 6.85 2oqsA7 GLN 23 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 2oqsA7 HIS 24 H 0.16 0.18 0.12 -0.55 8.41 8.33 2oqsA7 HIS 24 HA -0.00 0.16 0.59 -0.75 4.63 4.62 2oqsA7 HIS 24 HB2 0.11 -0.11 0.05 -0.04 3.26 3.27 2oqsA7 HIS 24 HB3 -0.03 0.09 0.03 -0.04 3.20 3.24 2oqsA7 HIS 24 HD2 0.06 -0.02 -0.08 -0.04 6.97 6.88 2oqsA7 HIS 24 HE1 0.02 0.04 -0.08 -0.04 7.75 7.68 2oqsA7 ILE 25 H -0.05 0.11 -0.06 -0.55 8.25 7.70 2oqsA7 ILE 25 HA -0.17 0.19 0.64 -0.75 4.18 4.09 2oqsA7 ILE 25 HB -0.37 -0.04 0.02 -0.04 1.89 1.45 2oqsA7 ILE 25 HG12 -0.30 0.22 -0.18 -0.04 1.49 1.19 2oqsA7 ILE 25 HG13 -0.53 -0.18 -0.56 -0.04 1.21 -0.10 2oqsA7 ILE 25 HG23 -0.15 0.02 -0.02 -0.04 0.93 0.74 2oqsA7 ILE 25 HD13 -0.58 -0.00 -0.06 -0.04 0.88 0.20 2oqsA7 PRO 26 HA -0.02 -0.04 0.31 -0.51 4.44 4.18 2oqsA7 PRO 26 HB2 -0.03 0.03 0.08 -0.04 2.28 2.31 2oqsA7 PRO 26 HB3 -0.02 0.02 0.05 -0.04 2.02 2.02 2oqsA7 PRO 26 HG2 -0.05 0.06 0.06 -0.04 2.03 2.06 2oqsA7 PRO 26 HG3 -0.04 0.04 0.02 -0.04 2.03 2.01 2oqsA7 PRO 26 HD2 -0.09 0.13 0.16 -0.04 3.68 3.84 2oqsA7 PRO 26 HD3 -0.10 0.20 0.05 -0.04 3.65 3.77 2oqsA7 GLY 27 H 0.00 0.10 0.07 -0.55 8.43 8.05 2oqsA7 GLY 27 HA2 0.02 -0.02 0.38 -0.51 4.01 3.88 2oqsA7 GLY 27 HA3 0.02 0.20 0.78 -0.51 4.01 4.49 2oqsA7 ASP 28 H 0.01 0.36 -0.42 -0.55 8.40 7.81 2oqsA7 ASP 28 HA 0.08 0.06 0.71 -0.75 4.63 4.72 2oqsA7 ASP 28 HB2 0.09 0.05 0.06 -0.04 2.71 2.86 2oqsA7 ASP 28 HB3 0.18 0.04 0.12 -0.04 2.70 3.00 2oqsA7 ASN 29 H 0.08 0.24 0.20 -0.55 8.53 8.50 2oqsA7 ASN 29 HA 0.09 0.06 0.55 -0.75 4.76 4.71 2oqsA7 ASN 29 HB2 0.05 0.17 0.13 -0.04 2.88 3.19 2oqsA7 ASN 29 HB3 0.05 -0.17 0.09 -0.04 2.79 2.73 2oqsA7 ASN 29 HD21 0.03 0.03 0.07 -0.04 7.03 7.12 2oqsA7 ASN 29 HD22 0.03 0.02 0.05 -0.04 7.74 7.80 2oqsA7 SER 30 H 0.19 -0.02 -0.49 -0.55 8.46 7.60 2oqsA7 SER 30 HA 0.04 0.20 0.79 -0.75 4.49 4.77 2oqsA7 SER 30 HB2 -0.00 -0.03 -0.02 -0.04 3.95 3.85 2oqsA7 SER 30 HB3 -0.06 0.25 0.12 -0.04 3.93 4.21 2oqsA7 ILE 31 H -0.03 0.46 0.36 -0.55 8.25 8.49 2oqsA7 ILE 31 HA 0.08 0.26 0.81 -0.75 4.18 4.58 2oqsA7 ILE 31 HB -0.06 -0.03 0.26 -0.04 1.89 2.02 2oqsA7 ILE 31 HG12 -0.07 -0.10 0.03 -0.04 1.49 1.31 2oqsA7 ILE 31 HG13 -0.07 0.13 -0.02 -0.04 1.21 1.21 2oqsA7 ILE 31 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.69 2oqsA7 ILE 31 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.84 2oqsA7 TYR 32 H 0.12 0.24 0.31 -0.55 8.29 8.42 2oqsA7 TYR 32 HA -0.15 0.40 1.02 -0.75 4.56 5.07 2oqsA7 TYR 32 HB2 -0.37 -0.12 0.03 -0.04 3.06 2.55 2oqsA7 TYR 32 HB3 -0.32 0.05 -0.08 -0.04 2.98 2.59 2oqsA7 TYR 32 HD2 0.03 0.16 -0.22 -0.04 7.15 7.08 2oqsA7 TYR 32 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2oqsA7 VAL 33 H -0.14 0.33 0.15 -0.55 8.24 8.03 2oqsA7 VAL 33 HA -0.13 0.24 0.78 -0.75 4.13 4.27 2oqsA7 VAL 33 HB -0.18 -0.08 0.04 -0.04 2.12 1.87 2oqsA7 VAL 33 HG13 -0.16 0.03 -0.23 -0.04 0.97 0.57 2oqsA7 VAL 33 HG23 -0.50 0.02 -0.10 -0.04 0.95 0.34 2oqsA7 THR 34 H -0.00 0.24 -0.19 -0.55 8.28 7.78 2oqsA7 THR 34 HA 0.15 0.22 0.74 -0.75 4.39 4.75 2oqsA7 THR 34 HB 0.26 0.05 0.00 -0.04 4.32 4.60 2oqsA7 THR 34 HG23 0.07 0.01 -0.24 -0.04 1.22 1.03 2oqsA7 LYS 35 H 0.08 0.05 0.02 -0.55 8.42 8.01 2oqsA7 LYS 35 HA 0.06 0.12 0.52 -0.75 4.32 4.27 2oqsA7 LYS 35 HB2 0.07 -0.08 -0.07 -0.04 1.87 1.76 2oqsA7 LYS 35 HB3 0.06 0.05 -0.10 -0.04 1.79 1.76 2oqsA7 LYS 35 HG2 0.06 0.14 0.14 -0.04 1.46 1.75 2oqsA7 LYS 35 HG3 0.07 -0.07 -0.52 -0.04 1.46 0.90 2oqsA7 LYS 35 HD2 0.04 -0.05 -0.09 -0.04 1.69 1.56 2oqsA7 LYS 35 HD3 0.04 -0.00 -0.05 -0.04 1.68 1.62 2oqsA7 LYS 35 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 2oqsA7 LYS 35 HE3 0.04 0.07 -0.02 -0.04 2.99 3.04 2oqsA7 ILE 36 H 0.07 0.22 0.09 -0.55 8.25 8.08 2oqsA7 ILE 36 HA 0.21 0.06 1.03 -0.75 4.18 4.73 2oqsA7 ILE 36 HB 0.10 -0.00 0.11 -0.04 1.89 2.05 2oqsA7 ILE 36 HG12 0.06 0.00 -0.08 -0.04 1.49 1.43 2oqsA7 ILE 36 HG13 -0.02 -0.12 -0.23 -0.04 1.21 0.79 2oqsA7 ILE 36 HG23 0.20 0.05 -0.12 -0.04 0.93 1.02 2oqsA7 ILE 36 HD13 -0.05 -0.02 -0.23 -0.04 0.88 0.54 2oqsA7 ILE 37 H 0.12 0.53 0.38 -0.55 8.25 8.72 2oqsA7 ILE 37 HA -0.01 0.03 0.52 -0.75 4.18 3.97 2oqsA7 ILE 37 HB 0.00 0.07 -0.02 -0.04 1.89 1.90 2oqsA7 ILE 37 HG12 -0.01 0.02 -0.07 -0.04 1.49 1.38 2oqsA7 ILE 37 HG13 0.01 -0.01 -0.10 -0.04 1.21 1.07 2oqsA7 ILE 37 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.76 2oqsA7 ILE 37 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 2oqsA7 GLU 38 H -0.12 0.09 0.16 -0.55 8.60 8.18 2oqsA7 GLU 38 HA -1.05 0.04 0.43 -0.75 4.29 2.97 2oqsA7 GLU 38 HB2 -0.14 -0.01 0.13 -0.04 2.09 2.03 2oqsA7 GLU 38 HB3 -0.22 0.04 -0.00 -0.04 1.99 1.77 2oqsA7 GLU 38 HG2 -0.21 0.02 0.06 -0.04 2.34 2.18 2oqsA7 GLU 38 HG3 -0.16 0.02 0.08 -0.04 2.34 2.23 2oqsA7 GLY 39 H -0.59 0.14 0.16 -0.55 8.43 7.59 2oqsA7 GLY 39 HA2 0.05 0.03 0.32 -0.51 4.01 3.90 2oqsA7 GLY 39 HA3 -0.04 0.05 0.38 -0.51 4.01 3.89 2oqsA7 GLY 40 H -0.01 0.13 -0.31 -0.55 8.43 7.70 2oqsA7 GLY 40 HA2 0.00 0.16 0.64 -0.51 4.01 4.30 2oqsA7 GLY 40 HA3 0.05 0.16 0.37 -0.51 4.01 4.08 2oqsA7 ALA 41 H 0.02 0.57 0.17 -0.55 8.40 8.61 2oqsA7 ALA 41 HA 0.02 0.04 0.33 -0.75 4.34 3.98 2oqsA7 ALA 41 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.36 2oqsA7 ALA 42 H 0.27 0.32 -0.05 -0.55 8.40 8.39 2oqsA7 ALA 42 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 2oqsA7 ALA 42 HB3 0.05 0.04 -0.04 -0.04 1.41 1.41 2oqsA7 HIS 43 H 0.21 0.10 -0.23 -0.55 8.41 7.94 2oqsA7 HIS 43 HA 0.02 0.06 0.32 -0.75 4.63 4.28 2oqsA7 HIS 43 HB2 0.05 0.16 0.05 -0.04 3.26 3.48 2oqsA7 HIS 43 HB3 0.03 -0.09 0.14 -0.04 3.20 3.24 2oqsA7 HIS 43 HD2 0.02 0.05 -0.09 -0.04 6.97 6.90 2oqsA7 HIS 43 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2oqsA7 LYS 44 H 0.14 0.79 -0.18 -0.55 8.42 8.62 2oqsA7 LYS 44 HA 0.05 0.01 0.40 -0.75 4.32 4.02 2oqsA7 LYS 44 HB2 0.04 0.09 0.01 -0.04 1.87 1.97 2oqsA7 LYS 44 HB3 0.04 -0.04 -0.02 -0.04 1.79 1.72 2oqsA7 LYS 44 HG2 0.16 -0.18 -0.08 -0.04 1.46 1.33 2oqsA7 LYS 44 HG3 0.07 0.14 -0.37 -0.04 1.46 1.25 2oqsA7 LYS 44 HD2 0.03 -0.00 -0.03 -0.04 1.69 1.64 2oqsA7 LYS 44 HD3 0.06 -0.04 -0.00 -0.04 1.68 1.65 2oqsA7 LYS 44 HE2 0.03 -0.10 0.06 -0.04 2.99 2.94 2oqsA7 LYS 44 HE3 0.02 0.15 -0.04 -0.04 2.99 3.08 2oqsA7 ASP 45 H 0.03 0.43 -0.17 -0.55 8.40 8.13 2oqsA7 ASP 45 HA -0.00 0.02 0.45 -0.75 4.63 4.34 2oqsA7 ASP 45 HB2 0.01 0.24 0.19 -0.04 2.71 3.11 2oqsA7 ASP 45 HB3 -0.01 -0.13 0.18 -0.04 2.70 2.70 2oqsA7 GLY 46 H -0.03 0.73 -0.03 -0.55 8.43 8.55 2oqsA7 GLY 46 HA2 -0.07 0.07 0.29 -0.51 4.01 3.78 2oqsA7 GLY 46 HA3 -0.05 0.15 0.60 -0.51 4.01 4.20 2oqsA7 LYS 47 H -0.03 0.08 -0.61 -0.55 8.42 7.31 2oqsA7 LYS 47 HA -0.04 0.10 0.35 -0.75 4.32 3.98 2oqsA7 LYS 47 HB2 -0.03 0.06 0.01 -0.04 1.87 1.87 2oqsA7 LYS 47 HB3 -0.04 -0.08 -0.03 -0.04 1.79 1.59 2oqsA7 LYS 47 HG2 -0.05 -0.03 -0.19 -0.04 1.46 1.16 2oqsA7 LYS 47 HG3 -0.03 0.03 0.00 -0.04 1.46 1.42 2oqsA7 LYS 47 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2oqsA7 LYS 47 HD3 -0.04 -0.04 -0.07 -0.04 1.68 1.49 2oqsA7 LYS 47 HE2 -0.05 0.12 -0.34 -0.04 2.99 2.68 2oqsA7 LYS 47 HE3 -0.06 -0.02 -0.27 -0.04 2.99 2.61 2oqsA7 LEU 48 H -0.05 0.02 -0.17 -0.55 8.37 7.63 2oqsA7 LEU 48 HA -0.09 0.12 0.61 -0.75 4.35 4.23 2oqsA7 LEU 48 HB2 -0.09 -0.03 -0.00 -0.04 1.64 1.47 2oqsA7 LEU 48 HB3 -0.13 -0.07 -0.05 -0.04 1.64 1.35 2oqsA7 LEU 48 HG -0.17 0.06 -0.06 -0.04 1.64 1.43 2oqsA7 LEU 48 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2oqsA7 LEU 48 HD23 -0.35 0.00 -0.29 -0.04 0.89 0.21 2oqsA7 GLN 49 H -0.08 0.20 0.13 -0.55 8.47 8.18 2oqsA7 GLN 49 HA -0.05 0.12 0.74 -0.75 4.36 4.42 2oqsA7 GLN 49 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.09 2oqsA7 GLN 49 HB3 -0.04 0.15 -0.20 -0.04 2.02 1.89 2oqsA7 GLN 49 HG2 -0.03 -0.09 -0.12 -0.04 2.40 2.12 2oqsA7 GLN 49 HG3 -0.02 0.02 -0.09 -0.04 2.39 2.27 2oqsA7 GLN 49 HE21 -0.05 -0.18 0.10 -0.04 6.97 6.80 2oqsA7 GLN 49 HE22 -0.05 0.15 0.11 -0.04 7.69 7.87 2oqsA7 ILE 50 H -0.02 0.13 0.05 -0.55 8.25 7.86 2oqsA7 ILE 50 HA -0.03 -0.03 0.30 -0.75 4.18 3.66 2oqsA7 ILE 50 HB 0.03 0.02 0.08 -0.04 1.89 1.97 2oqsA7 ILE 50 HG12 0.01 0.00 0.07 -0.04 1.49 1.54 2oqsA7 ILE 50 HG13 0.03 0.06 -0.03 -0.04 1.21 1.23 2oqsA7 ILE 50 HG23 0.06 0.02 -0.16 -0.04 0.93 0.81 2oqsA7 ILE 50 HD13 0.00 -0.05 -0.25 -0.04 0.88 0.54 2oqsA7 GLY 51 H 0.02 0.17 0.28 -0.55 8.43 8.35 2oqsA7 GLY 51 HA2 0.18 0.01 0.36 -0.51 4.01 4.05 2oqsA7 GLY 51 HA3 0.09 0.19 0.88 -0.51 4.01 4.66 2oqsA7 ASP 52 H -0.02 0.39 0.11 -0.55 8.40 8.32 2oqsA7 ASP 52 HA -0.03 0.10 0.51 -0.75 4.63 4.45 2oqsA7 ASP 52 HB2 -0.13 0.06 0.07 -0.04 2.71 2.67 2oqsA7 ASP 52 HB3 -0.07 0.04 0.13 -0.04 2.70 2.76 2oqsA7 LYS 53 H -0.23 0.15 0.22 -0.55 8.42 8.01 2oqsA7 LYS 53 HA -1.03 0.31 0.89 -0.75 4.32 3.74 2oqsA7 LYS 53 HB2 -0.43 -0.07 -0.07 -0.04 1.87 1.26 2oqsA7 LYS 53 HB3 -1.39 0.03 -0.04 -0.04 1.79 0.35 2oqsA7 LYS 53 HG2 -0.18 -0.07 0.21 -0.04 1.46 1.38 2oqsA7 LYS 53 HG3 -0.11 0.05 0.04 -0.04 1.46 1.41 2oqsA7 LYS 53 HD2 0.13 -0.04 0.04 -0.04 1.69 1.78 2oqsA7 LYS 53 HD3 -0.03 0.01 0.05 -0.04 1.68 1.67 2oqsA7 LYS 53 HE2 -0.01 0.20 0.20 -0.04 2.99 3.34 2oqsA7 LYS 53 HE3 0.06 -0.02 0.08 -0.04 2.99 3.07 2oqsA7 LEU 54 H -0.35 0.62 0.24 -0.55 8.37 8.33 2oqsA7 LEU 54 HA -0.13 0.20 0.98 -0.75 4.35 4.64 2oqsA7 LEU 54 HB2 -0.14 0.22 0.16 -0.04 1.64 1.84 2oqsA7 LEU 54 HB3 -0.07 -0.08 0.04 -0.04 1.64 1.48 2oqsA7 LEU 54 HG -0.10 0.02 -0.08 -0.04 1.64 1.44 2oqsA7 LEU 54 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2oqsA7 LEU 54 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.71 2oqsA7 LEU 55 H -0.07 0.79 0.40 -0.55 8.37 8.94 2oqsA7 LEU 55 HA -0.03 0.08 0.55 -0.75 4.35 4.20 2oqsA7 LEU 55 HB2 -0.03 -0.14 -0.32 -0.04 1.64 1.11 2oqsA7 LEU 55 HB3 -0.01 -0.08 -0.49 -0.04 1.64 1.02 2oqsA7 LEU 55 HG -0.00 -0.04 -0.10 -0.04 1.64 1.46 2oqsA7 LEU 55 HD13 0.00 0.03 -0.27 -0.04 0.93 0.65 2oqsA7 LEU 55 HD23 0.02 -0.02 -0.31 -0.04 0.89 0.54 2oqsA7 ALA 56 H -0.00 0.31 0.18 -0.55 8.40 8.33 2oqsA7 ALA 56 HA 0.01 0.01 0.99 -0.75 4.34 4.59 2oqsA7 ALA 56 HB3 0.05 0.00 -0.20 -0.04 1.41 1.23 2oqsA7 VAL 57 H 0.03 0.69 0.13 -0.55 8.24 8.53 2oqsA7 VAL 57 HA 0.05 0.16 0.96 -0.75 4.13 4.55 2oqsA7 VAL 57 HB 0.02 -0.01 -0.00 -0.04 2.12 2.09 2oqsA7 VAL 57 HG13 0.04 0.01 -0.34 -0.04 0.97 0.63 2oqsA7 VAL 57 HG23 0.01 -0.04 -0.32 -0.04 0.95 0.55 2oqsA7 ASN 58 H 0.12 0.51 0.15 -0.55 8.53 8.76 2oqsA7 ASN 58 HA 0.11 -0.10 0.43 -0.75 4.76 4.44 2oqsA7 ASN 58 HB2 0.05 0.15 -0.35 -0.04 2.88 2.68 2oqsA7 ASN 58 HB3 0.04 0.00 0.38 -0.04 2.79 3.18 2oqsA7 ASN 58 HD21 0.05 -0.03 0.15 -0.04 7.03 7.16 2oqsA7 ASN 58 HD22 0.07 0.03 0.18 -0.04 7.74 7.98 2oqsA7 ASN 59 H 0.10 0.16 -0.13 -0.55 8.53 8.11 2oqsA7 ASN 59 HA 0.01 -0.01 0.26 -0.75 4.76 4.26 2oqsA7 ASN 59 HB2 -0.01 -0.05 -0.32 -0.04 2.88 2.46 2oqsA7 ASN 59 HB3 0.00 0.12 0.24 -0.04 2.79 3.12 2oqsA7 ASN 59 HD21 -0.08 -0.03 -0.03 -0.04 7.03 6.85 2oqsA7 ASN 59 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 2oqsA7 VAL 60 H 0.03 0.33 -0.82 -0.55 8.24 7.23 2oqsA7 VAL 60 HA 0.01 0.13 0.69 -0.75 4.13 4.21 2oqsA7 VAL 60 HB 0.01 -0.03 0.05 -0.04 2.12 2.10 2oqsA7 VAL 60 HG13 0.01 0.03 -0.02 -0.04 0.97 0.95 2oqsA7 VAL 60 HG23 0.02 -0.05 -0.04 -0.04 0.95 0.84 2oqsA7 CYS 61 H 0.01 0.16 0.16 -0.55 8.50 8.28 2oqsA7 CYS 61 HA 0.01 0.20 0.90 -0.75 4.58 4.93 2oqsA7 CYS 61 HB2 0.01 -0.03 0.10 -0.04 2.97 3.00 2oqsA7 CYS 61 HB3 0.01 0.06 0.08 -0.04 2.97 3.09 2oqsA7 LEU 62 H -0.00 0.67 0.08 -0.55 8.37 8.57 2oqsA7 LEU 62 HA -0.01 0.15 0.68 -0.75 4.35 4.42 2oqsA7 LEU 62 HB2 -0.01 -0.06 -0.20 -0.04 1.64 1.33 2oqsA7 LEU 62 HB3 -0.03 0.09 -0.10 -0.04 1.64 1.56 2oqsA7 LEU 62 HG -0.03 -0.02 0.04 -0.04 1.64 1.59 2oqsA7 LEU 62 HD13 -0.02 0.01 -0.17 -0.04 0.93 0.71 2oqsA7 LEU 62 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2oqsA7 GLU 63 H 0.00 0.04 -0.36 -0.55 8.60 7.74 2oqsA7 GLU 63 HA 0.01 0.17 0.97 -0.75 4.29 4.69 2oqsA7 GLU 63 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2oqsA7 GLU 63 HB3 0.02 -0.04 0.04 -0.04 1.99 1.97 2oqsA7 GLU 63 HG2 -0.02 0.15 0.02 -0.04 2.34 2.45 2oqsA7 GLU 63 HG3 -0.01 0.15 0.11 -0.04 2.34 2.55 2oqsA7 GLU 64 H 0.01 0.08 -0.10 -0.55 8.60 8.04 2oqsA7 GLU 64 HA 0.02 0.22 0.87 -0.75 4.29 4.65 2oqsA7 GLU 64 HB2 0.01 0.01 0.24 -0.04 2.09 2.31 2oqsA7 GLU 64 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 2oqsA7 GLU 64 HG2 0.01 -0.07 -0.08 -0.04 2.34 2.16 2oqsA7 GLU 64 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 2oqsA7 VAL 65 H 0.02 0.30 -0.31 -0.55 8.24 7.70 2oqsA7 VAL 65 HA 0.02 0.12 0.74 -0.75 4.13 4.25 2oqsA7 VAL 65 HB 0.01 -0.07 0.01 -0.04 2.12 2.02 2oqsA7 VAL 65 HG13 0.01 0.00 -0.14 -0.04 0.97 0.81 2oqsA7 VAL 65 HG23 -0.00 -0.00 -0.22 -0.04 0.95 0.68 2oqsA7 THR 66 H 0.02 0.11 0.13 -0.55 8.28 7.99 2oqsA7 THR 66 HA 0.05 0.08 0.47 -0.75 4.39 4.24 2oqsA7 THR 66 HB 0.06 -0.02 0.18 -0.04 4.32 4.50 2oqsA7 THR 66 HG23 0.03 0.04 0.08 -0.04 1.22 1.33 2oqsA7 HIS 67 H 0.14 0.13 0.21 -0.55 8.41 8.34 2oqsA7 HIS 67 HA 0.04 0.21 0.43 -0.75 4.63 4.56 2oqsA7 HIS 67 HB2 0.04 0.14 0.17 -0.04 3.26 3.57 2oqsA7 HIS 67 HB3 0.03 -0.07 0.10 -0.04 3.20 3.21 2oqsA7 HIS 67 HD2 0.06 -0.15 0.15 -0.04 6.97 6.98 2oqsA7 HIS 67 HE1 0.04 -0.01 -0.04 -0.04 7.75 7.69 2oqsA7 GLU 68 H 0.11 0.08 -0.20 -0.55 8.60 8.05 2oqsA7 GLU 68 HA 0.10 0.10 0.33 -0.75 4.29 4.06 2oqsA7 GLU 68 HB2 0.04 -0.07 0.04 -0.04 2.09 2.05 2oqsA7 GLU 68 HB3 0.04 0.07 -0.01 -0.04 1.99 2.05 2oqsA7 GLU 68 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 2oqsA7 GLU 68 HG3 0.08 0.02 0.04 -0.04 2.34 2.44 2oqsA7 GLU 69 H 0.01 0.11 -0.31 -0.55 8.60 7.86 2oqsA7 GLU 69 HA -0.00 0.03 0.34 -0.75 4.29 3.91 2oqsA7 GLU 69 HB2 0.01 -0.10 0.05 -0.04 2.09 2.01 2oqsA7 GLU 69 HB3 -0.01 0.11 -0.14 -0.04 1.99 1.91 2oqsA7 GLU 69 HG2 0.00 -0.01 0.01 -0.04 2.34 2.31 2oqsA7 GLU 69 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 2oqsA7 ALA 70 H -0.09 0.35 -0.49 -0.55 8.40 7.62 2oqsA7 ALA 70 HA -0.08 0.00 0.30 -0.75 4.34 3.82 2oqsA7 ALA 70 HB3 -0.34 0.07 -0.02 -0.04 1.41 1.07 2oqsA7 VAL 71 H -0.12 0.50 -0.16 -0.55 8.24 7.91 2oqsA7 VAL 71 HA -0.02 0.06 0.52 -0.75 4.13 3.94 2oqsA7 VAL 71 HB 0.04 0.09 0.10 -0.04 2.12 2.31 2oqsA7 VAL 71 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 2oqsA7 VAL 71 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 2oqsA7 THR 72 H -0.01 0.60 -0.02 -0.55 8.28 8.30 2oqsA7 THR 72 HA -0.00 0.05 0.38 -0.75 4.39 4.06 2oqsA7 THR 72 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 2oqsA7 THR 72 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 2oqsA7 ALA 73 H -0.01 0.64 -0.23 -0.55 8.40 8.26 2oqsA7 ALA 73 HA 0.01 0.10 0.49 -0.75 4.34 4.19 2oqsA7 ALA 73 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2oqsA7 LEU 74 H -0.01 0.29 -0.30 -0.55 8.37 7.81 2oqsA7 LEU 74 HA 0.02 0.02 0.35 -0.75 4.35 3.98 2oqsA7 LEU 74 HB2 -0.01 0.08 0.13 -0.04 1.64 1.80 2oqsA7 LEU 74 HB3 -0.03 -0.10 -0.03 -0.04 1.64 1.44 2oqsA7 LEU 74 HG 0.09 0.01 -0.05 -0.04 1.64 1.64 2oqsA7 LEU 74 HD13 0.28 -0.03 -0.09 -0.04 0.93 1.04 2oqsA7 LEU 74 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2oqsA7 LYS 75 H -0.02 0.34 -0.44 -0.55 8.42 7.75 2oqsA7 LYS 75 HA -0.04 0.06 0.64 -0.75 4.32 4.23 2oqsA7 LYS 75 HB2 -0.03 -0.06 0.10 -0.04 1.87 1.84 2oqsA7 LYS 75 HB3 -0.03 0.04 0.07 -0.04 1.79 1.83 2oqsA7 LYS 75 HG2 -0.01 0.02 0.17 -0.04 1.46 1.60 2oqsA7 LYS 75 HG3 -0.01 0.07 -0.30 -0.04 1.46 1.18 2oqsA7 LYS 75 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 2oqsA7 LYS 75 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.57 2oqsA7 LYS 75 HE2 -0.00 0.01 -0.09 -0.04 2.99 2.86 2oqsA7 LYS 75 HE3 0.00 -0.06 -0.24 -0.04 2.99 2.65 2oqsA7 ASN 76 H -0.00 0.19 -0.44 -0.55 8.53 7.73 2oqsA7 ASN 76 HA -0.00 0.05 0.53 -0.75 4.76 4.58 2oqsA7 ASN 76 HB2 0.00 0.19 0.19 -0.04 2.88 3.22 2oqsA7 ASN 76 HB3 0.01 0.01 0.26 -0.04 2.79 3.03 2oqsA7 ASN 76 HD21 0.02 0.03 0.14 -0.04 7.03 7.17 2oqsA7 ASN 76 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 2oqsA7 THR 77 H -0.01 0.65 -0.14 -0.55 8.28 8.24 2oqsA7 THR 77 HA 0.02 0.11 0.88 -0.75 4.39 4.65 2oqsA7 THR 77 HB -0.02 -0.05 -0.24 -0.04 4.32 3.97 2oqsA7 THR 77 HG23 0.00 -0.00 -0.28 -0.04 1.22 0.90 2oqsA7 SER 78 H 0.03 0.13 0.09 -0.55 8.46 8.16 2oqsA7 SER 78 HA 0.01 0.26 0.92 -0.75 4.49 4.93 2oqsA7 SER 78 HB2 0.03 -0.08 0.21 -0.04 3.95 4.07 2oqsA7 SER 78 HB3 0.03 0.02 0.08 -0.04 3.93 4.01 2oqsA7 ASP 79 H 0.06 0.03 0.21 -0.55 8.40 8.15 2oqsA7 ASP 79 HA 0.04 0.30 0.90 -0.75 4.63 5.12 2oqsA7 ASP 79 HB2 0.14 0.03 0.06 -0.04 2.71 2.90 2oqsA7 ASP 79 HB3 0.07 0.02 0.07 -0.04 2.70 2.82 2oqsA7 PHE 80 H 0.17 0.03 0.22 -0.55 8.34 8.21 2oqsA7 PHE 80 HA 0.02 0.21 0.99 -0.75 4.62 5.09 2oqsA7 PHE 80 HB2 0.03 -0.06 -0.04 -0.04 3.15 3.04 2oqsA7 PHE 80 HB3 0.05 -0.01 -0.09 -0.04 3.06 2.97 2oqsA7 PHE 80 HD2 0.04 -0.04 -0.19 -0.04 7.28 7.05 2oqsA7 PHE 80 HE2 0.02 0.06 -0.21 -0.04 7.38 7.21 2oqsA7 PHE 80 HZ 0.02 0.03 -0.07 -0.04 7.32 7.25 2oqsA7 VAL 81 H 0.13 0.48 0.19 -0.55 8.24 8.49 2oqsA7 VAL 81 HA 0.12 0.10 0.82 -0.75 4.13 4.43 2oqsA7 VAL 81 HB 0.02 0.09 -0.15 -0.04 2.12 2.03 2oqsA7 VAL 81 HG13 -0.04 -0.03 0.01 -0.04 0.97 0.87 2oqsA7 VAL 81 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 2oqsA7 TYR 82 H 0.21 0.14 0.14 -0.55 8.29 8.23 2oqsA7 TYR 82 HA 0.09 0.28 0.96 -0.75 4.56 5.14 2oqsA7 TYR 82 HB2 0.06 0.01 0.03 -0.04 3.06 3.12 2oqsA7 TYR 82 HB3 0.03 -0.14 0.20 -0.04 2.98 3.03 2oqsA7 TYR 82 HD2 0.02 -0.06 -0.16 -0.04 7.15 6.91 2oqsA7 TYR 82 HE2 0.00 0.01 -0.11 -0.04 6.85 6.71 2oqsA7 LEU 83 H -0.15 0.70 0.33 -0.55 8.37 8.70 2oqsA7 LEU 83 HA -0.00 0.23 0.98 -0.75 4.35 4.80 2oqsA7 LEU 83 HB2 -0.02 -0.03 0.06 -0.04 1.64 1.61 2oqsA7 LEU 83 HB3 -0.09 -0.05 0.17 -0.04 1.64 1.64 2oqsA7 LEU 83 HG -0.03 0.06 0.07 -0.04 1.64 1.71 2oqsA7 LEU 83 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 2oqsA7 LEU 83 HD23 -0.09 -0.01 -0.26 -0.04 0.89 0.49 2oqsA7 LYS 84 H -0.00 0.79 0.49 -0.55 8.42 9.14 2oqsA7 LYS 84 HA -0.07 0.28 1.01 -0.75 4.32 4.79 2oqsA7 LYS 84 HB2 0.07 -0.01 0.15 -0.04 1.87 2.03 2oqsA7 LYS 84 HB3 0.03 -0.02 -0.00 -0.04 1.79 1.76 2oqsA7 LYS 84 HG2 0.19 0.02 -0.15 -0.04 1.46 1.48 2oqsA7 LYS 84 HG3 0.20 -0.03 -0.07 -0.04 1.46 1.53 2oqsA7 LYS 84 HD2 0.03 0.07 0.17 -0.04 1.69 1.92 2oqsA7 LYS 84 HD3 0.14 0.02 0.00 -0.04 1.68 1.80 2oqsA7 LYS 84 HE2 0.05 -0.10 -0.06 -0.04 2.99 2.84 2oqsA7 LYS 84 HE3 0.03 0.09 0.00 -0.04 2.99 3.08 2oqsA7 VAL 85 H -0.04 0.40 0.25 -0.55 8.24 8.30 2oqsA7 VAL 85 HA -0.08 -0.08 1.04 -0.75 4.13 4.25 2oqsA7 VAL 85 HB -0.06 0.03 0.08 -0.04 2.12 2.12 2oqsA7 VAL 85 HG13 -0.10 -0.06 0.04 -0.04 0.97 0.81 2oqsA7 VAL 85 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.67 2oqsA7 ALA 86 H -0.07 0.13 -0.02 -0.55 8.40 7.89 2oqsA7 ALA 86 HA -0.02 0.20 0.82 -0.75 4.34 4.59 2oqsA7 ALA 86 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.29 2oqsA7 LYS 87 H -0.00 0.16 0.09 -0.55 8.42 8.12 2oqsA7 LYS 87 HA 0.01 0.24 0.93 -0.75 4.32 4.75 2oqsA7 LYS 87 HB2 0.00 -0.04 0.12 -0.04 1.87 1.92 2oqsA7 LYS 87 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 2oqsA7 LYS 87 HG2 -0.00 0.05 -0.06 -0.04 1.46 1.41 2oqsA7 LYS 87 HG3 -0.01 -0.02 -0.25 -0.04 1.46 1.15 2oqsA7 LYS 87 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 2oqsA7 LYS 87 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2oqsA7 LYS 87 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 2oqsA7 LYS 87 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2oqsA7 PRO 88 HA 0.03 -0.01 0.38 -0.51 4.44 4.33 2oqsA7 PRO 88 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 2oqsA7 PRO 88 HB3 0.07 -0.02 0.04 -0.04 2.02 2.07 2oqsA7 PRO 88 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 2oqsA7 PRO 88 HG3 0.12 0.05 0.06 -0.04 2.03 2.21 2oqsA7 PRO 88 HD2 0.04 0.13 0.24 -0.04 3.68 4.05 2oqsA7 PRO 88 HD3 0.05 0.15 0.05 -0.04 3.65 3.85 2oqsA7 THR 89 H 0.02 0.18 0.20 -0.55 8.28 8.13 2oqsA7 THR 89 HA 0.02 0.12 0.79 -0.75 4.39 4.57 2oqsA7 THR 89 HB 0.01 0.03 -0.00 -0.04 4.32 4.32 2oqsA7 THR 89 HG23 0.01 0.04 -0.20 -0.04 1.22 1.03 2oqsA7 GLY 90 H 0.01 0.19 0.01 -0.55 8.43 8.10 2oqsA7 GLY 90 HA2 -0.01 0.22 0.69 -0.51 4.01 4.39 2oqsA7 GLY 90 HA3 -0.01 -0.08 0.33 -0.51 4.01 3.73 2oqsA7 SER 91 H -0.09 0.08 0.13 -0.55 8.46 8.03 2oqsA7 SER 91 HA -0.07 0.20 0.63 -0.75 4.49 4.50 2oqsA7 SER 91 HB2 -0.32 -0.08 0.14 -0.04 3.95 3.66 2oqsA7 SER 91 HB3 -0.21 0.06 0.00 -0.04 3.93 3.74 2oqsA7 HIS 92 H -0.17 -0.03 -0.03 -0.55 8.41 7.64 2oqsA7 HIS 92 HA 0.00 0.18 0.32 -0.75 4.63 4.37 2oqsA7 HIS 92 HB2 0.00 -0.01 0.05 -0.04 3.26 3.26 2oqsA7 HIS 92 HB3 0.00 0.06 0.04 -0.04 3.20 3.26 2oqsA7 HIS 92 HD2 0.00 0.00 0.01 -0.04 6.97 6.94 2oqsA7 HIS 92 HE1 0.00 0.02 -0.03 -0.04 7.75 7.70