============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 2 1.000 177.571 -56.569 -87.517 -99.200 -91.000 PHE 26 1.000 165.259 -57.715 -95.947 -99.200 -91.000 TYR 31 0.840 172.764 -46.388-103.426 -99.200 -91.000 HIS 44 0.900 161.416 -59.672 -92.130 -99.200 -91.000 PHE 56 1.000 171.979 -54.432 -90.445 -99.200 -91.000 TYR 57 0.840 170.324 -50.259 -88.750 -99.200 -91.000 HIS 80 0.900 154.054 -53.427 -92.533 -99.200 -91.000 TYR 82 0.840 150.031 -52.748 -89.623 -99.200 -91.000 HIS 88 0.900 164.742 -50.200-100.811 -99.200 -91.000 PHE 91 1.000 173.183 -53.171 -97.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qovV1 MET 1 HA -0.26 -0.10 0.18 -0.75 4.52 3.59 2qovV1 MET 1 HB2 -0.09 -0.02 0.02 -0.04 2.15 2.02 2qovV1 MET 1 HB3 -0.04 0.02 0.06 -0.04 2.03 2.03 2qovV1 MET 1 HG2 -0.10 -0.00 -0.04 -0.04 2.63 2.45 2qovV1 MET 1 HG3 -0.49 0.05 -0.14 -0.04 2.56 1.94 2qovV1 MET 1 HE3 -0.50 -0.01 -0.02 -0.04 2.10 1.52 2qovV1 PHE 2 H -0.21 0.05 0.07 -0.55 8.34 7.69 2qovV1 PHE 2 HA 0.03 -0.01 0.32 -0.75 4.62 4.21 2qovV1 PHE 2 HB2 0.01 0.28 0.33 -0.04 3.15 3.73 2qovV1 PHE 2 HB3 0.09 -0.02 0.15 -0.04 3.06 3.24 2qovV1 PHE 2 HD2 0.03 0.17 -0.07 -0.04 7.28 7.37 2qovV1 PHE 2 HE2 0.03 -0.02 -0.11 -0.04 7.38 7.23 2qovV1 PHE 2 HZ 0.04 -0.15 -0.11 -0.04 7.32 7.05 2qovV1 THR 3 H 0.07 0.03 0.06 -0.55 8.28 7.89 2qovV1 THR 3 HA 0.04 0.24 0.52 -0.75 4.39 4.44 2qovV1 THR 3 HB 0.02 -0.00 -0.00 -0.04 4.32 4.29 2qovV1 THR 3 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2qovV1 ILE 4 H 0.03 0.89 0.36 -0.55 8.25 8.98 2qovV1 ILE 4 HA 0.07 0.13 1.01 -0.75 4.18 4.64 2qovV1 ILE 4 HB -0.01 -0.13 0.07 -0.04 1.89 1.78 2qovV1 ILE 4 HG12 0.19 -0.02 -0.24 -0.04 1.49 1.37 2qovV1 ILE 4 HG13 0.13 0.28 -0.40 -0.04 1.21 1.17 2qovV1 ILE 4 HG23 0.15 0.03 -0.06 -0.04 0.93 1.01 2qovV1 ILE 4 HD13 0.21 -0.02 -0.11 -0.04 0.88 0.92 2qovV1 ASN 5 H 0.03 0.13 0.02 -0.55 8.53 8.17 2qovV1 ASN 5 HA 0.00 0.09 0.51 -0.75 4.76 4.62 2qovV1 ASN 5 HB2 0.01 0.02 0.17 -0.04 2.88 3.04 2qovV1 ASN 5 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 2qovV1 ASN 5 HD21 0.02 -0.07 -0.06 -0.04 7.03 6.88 2qovV1 ASN 5 HD22 0.01 0.06 -0.07 -0.04 7.74 7.70 2qovV1 ALA 6 H -0.00 0.29 0.34 -0.55 8.40 8.48 2qovV1 ALA 6 HA -0.01 0.05 0.45 -0.75 4.34 4.07 2qovV1 ALA 6 HB3 -0.01 0.03 0.01 -0.04 1.41 1.39 2qovV1 GLU 7 H -0.02 0.38 0.34 -0.55 8.60 8.75 2qovV1 GLU 7 HA -0.01 -0.13 0.57 -0.75 4.29 3.97 2qovV1 GLU 7 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.18 2qovV1 GLU 7 HB3 -0.01 0.14 0.01 -0.04 1.99 2.10 2qovV1 GLU 7 HG2 -0.02 0.01 -0.13 -0.04 2.34 2.16 2qovV1 GLU 7 HG3 -0.01 0.11 -0.16 -0.04 2.34 2.24 2qovV1 VAL 8 H -0.00 0.05 0.18 -0.55 8.24 7.92 2qovV1 VAL 8 HA 0.01 0.14 0.57 -0.75 4.13 4.10 2qovV1 VAL 8 HB 0.00 -0.00 0.05 -0.04 2.12 2.13 2qovV1 VAL 8 HG13 0.01 0.06 0.12 -0.04 0.97 1.12 2qovV1 VAL 8 HG23 0.00 -0.03 0.08 -0.04 0.95 0.96 2qovV1 ARG 9 H 0.01 0.62 0.36 -0.55 8.46 8.90 2qovV1 ARG 9 HA 0.00 0.06 0.63 -0.75 4.34 4.28 2qovV1 ARG 9 HB2 0.02 0.01 0.12 -0.04 1.90 2.00 2qovV1 ARG 9 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 2qovV1 ARG 9 HG2 -0.00 -0.03 -0.40 -0.04 1.67 1.20 2qovV1 ARG 9 HG3 0.02 -0.01 -0.15 -0.04 1.67 1.49 2qovV1 ARG 9 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2qovV1 ARG 9 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 2qovV1 LYS 10 H 0.01 0.09 0.16 -0.55 8.42 8.12 2qovV1 LYS 10 HA 0.01 0.12 0.55 -0.75 4.32 4.24 2qovV1 LYS 10 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 2qovV1 LYS 10 HB3 0.01 -0.06 0.14 -0.04 1.79 1.83 2qovV1 LYS 10 HG2 0.01 -0.01 -0.37 -0.04 1.46 1.05 2qovV1 LYS 10 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2qovV1 LYS 10 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 2qovV1 LYS 10 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 2qovV1 LYS 10 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2qovV1 LYS 10 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 2qovV1 GLU 11 H 0.01 0.01 -0.04 -0.55 8.60 8.03 2qovV1 GLU 11 HA 0.01 0.24 0.74 -0.75 4.29 4.53 2qovV1 GLU 11 HB2 0.01 -0.25 0.28 -0.04 2.09 2.09 2qovV1 GLU 11 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 2qovV1 GLU 11 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2qovV1 GLU 11 HG3 0.01 -0.01 -0.27 -0.04 2.34 2.02 2qovV1 GLN 12 H 0.01 0.29 0.23 -0.55 8.47 8.44 2qovV1 GLN 12 HA 0.01 0.09 0.37 -0.75 4.36 4.08 2qovV1 GLN 12 HB2 0.01 -0.17 0.19 -0.04 2.15 2.14 2qovV1 GLN 12 HB3 0.02 0.27 0.19 -0.04 2.02 2.45 2qovV1 GLN 12 HG2 0.01 0.06 -0.14 -0.04 2.40 2.30 2qovV1 GLN 12 HG3 0.01 -0.08 -0.46 -0.04 2.39 1.82 2qovV1 GLN 12 HE21 0.00 -0.02 -0.14 -0.04 6.97 6.78 2qovV1 GLN 12 HE22 0.01 -0.02 -0.10 -0.04 7.69 7.54 2qovV1 GLY 13 H 0.00 0.17 0.11 -0.55 8.43 8.16 2qovV1 GLY 13 HA2 -0.01 0.07 0.37 -0.51 4.01 3.94 2qovV1 GLY 13 HA3 0.00 0.13 0.54 -0.51 4.01 4.17 2qovV1 LYS 14 H -0.00 0.16 0.12 -0.55 8.42 8.14 2qovV1 LYS 14 HA 0.00 0.09 0.32 -0.75 4.32 3.98 2qovV1 LYS 14 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 2qovV1 LYS 14 HB3 0.00 -0.10 0.17 -0.04 1.79 1.83 2qovV1 LYS 14 HG2 0.01 0.02 -0.13 -0.04 1.46 1.31 2qovV1 LYS 14 HG3 0.00 0.02 -0.01 -0.04 1.46 1.44 2qovV1 LYS 14 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2qovV1 LYS 14 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2qovV1 LYS 14 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2qovV1 LYS 14 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2qovV1 GLY 15 H 0.00 0.07 -0.05 -0.55 8.43 7.90 2qovV1 GLY 15 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 2qovV1 GLY 15 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2qovV1 ALA 16 H 0.01 0.11 -0.07 -0.55 8.40 7.90 2qovV1 ALA 16 HA 0.01 0.03 0.34 -0.75 4.34 3.96 2qovV1 ALA 16 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 2qovV1 SER 17 H 0.01 0.34 -0.26 -0.55 8.46 8.01 2qovV1 SER 17 HA 0.02 -0.01 0.32 -0.75 4.49 4.07 2qovV1 SER 17 HB2 0.02 0.07 -0.01 -0.04 3.95 3.99 2qovV1 SER 17 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 2qovV1 ARG 18 H 0.02 0.69 -0.14 -0.55 8.46 8.48 2qovV1 ARG 18 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 2qovV1 ARG 18 HB2 0.02 0.27 0.16 -0.04 1.90 2.31 2qovV1 ARG 18 HB3 0.02 0.03 0.06 -0.04 1.80 1.86 2qovV1 ARG 18 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.58 2qovV1 ARG 18 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2qovV1 ARG 18 HD2 0.03 -0.01 0.00 -0.04 3.22 3.21 2qovV1 ARG 18 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 2qovV1 ARG 19 H 0.02 0.59 -0.15 -0.55 8.46 8.37 2qovV1 ARG 19 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 2qovV1 ARG 19 HB2 0.01 0.20 0.20 -0.04 1.90 2.27 2qovV1 ARG 19 HB3 0.01 -0.08 0.03 -0.04 1.80 1.72 2qovV1 ARG 19 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 2qovV1 ARG 19 HG3 0.01 0.18 -0.01 -0.04 1.67 1.82 2qovV1 ARG 19 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2qovV1 ARG 19 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2qovV1 LEU 20 H 0.02 0.43 -0.05 -0.55 8.37 8.22 2qovV1 LEU 20 HA 0.02 -0.04 0.38 -0.75 4.35 3.96 2qovV1 LEU 20 HB2 0.03 0.16 0.07 -0.04 1.64 1.85 2qovV1 LEU 20 HB3 0.01 0.02 0.13 -0.04 1.64 1.76 2qovV1 LEU 20 HG 0.02 0.19 0.04 -0.04 1.64 1.85 2qovV1 LEU 20 HD13 0.01 -0.04 -0.02 -0.04 0.93 0.84 2qovV1 LEU 20 HD23 0.01 -0.05 -0.04 -0.04 0.89 0.77 2qovV1 ARG 21 H 0.03 0.43 -0.43 -0.55 8.46 7.93 2qovV1 ARG 21 HA 0.05 -0.03 0.28 -0.75 4.34 3.88 2qovV1 ARG 21 HB2 0.03 0.24 0.12 -0.04 1.90 2.24 2qovV1 ARG 21 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 2qovV1 ARG 21 HG2 0.08 -0.01 -0.02 -0.04 1.67 1.68 2qovV1 ARG 21 HG3 0.05 0.09 -0.08 -0.04 1.67 1.70 2qovV1 ARG 21 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 2qovV1 ARG 21 HD3 0.05 0.02 0.04 -0.04 3.22 3.29 2qovV1 ALA 22 H 0.02 0.49 -0.23 -0.55 8.40 8.13 2qovV1 ALA 22 HA 0.00 0.04 0.52 -0.75 4.34 4.14 2qovV1 ALA 22 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2qovV1 ALA 23 H 0.02 0.30 -0.37 -0.55 8.40 7.81 2qovV1 ALA 23 HA 0.02 0.16 0.76 -0.75 4.34 4.52 2qovV1 ALA 23 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2qovV1 ASN 24 H 0.04 0.35 -0.58 -0.55 8.53 7.79 2qovV1 ASN 24 HA 0.09 0.09 0.33 -0.75 4.76 4.53 2qovV1 ASN 24 HB2 0.12 0.02 0.18 -0.04 2.88 3.15 2qovV1 ASN 24 HB3 0.19 -0.19 0.25 -0.04 2.79 3.00 2qovV1 ASN 24 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 2qovV1 ASN 24 HD22 0.10 -0.04 0.06 -0.04 7.74 7.82 2qovV1 LYS 25 H 0.07 0.48 -0.47 -0.55 8.42 7.95 2qovV1 LYS 25 HA 0.05 0.30 1.02 -0.75 4.32 4.94 2qovV1 LYS 25 HB2 0.03 0.08 0.13 -0.04 1.87 2.07 2qovV1 LYS 25 HB3 -0.00 -0.12 0.16 -0.04 1.79 1.78 2qovV1 LYS 25 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.38 2qovV1 LYS 25 HG3 0.03 0.08 -0.08 -0.04 1.46 1.45 2qovV1 LYS 25 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2qovV1 LYS 25 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.56 2qovV1 LYS 25 HE2 -0.00 0.00 -0.09 -0.04 2.99 2.86 2qovV1 LYS 25 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2qovV1 PHE 26 H 0.43 0.01 -0.34 -0.55 8.34 7.88 2qovV1 PHE 26 HA 0.01 0.05 0.36 -0.75 4.62 4.28 2qovV1 PHE 26 HB2 0.01 0.26 -0.02 -0.04 3.15 3.36 2qovV1 PHE 26 HB3 -0.05 -0.09 -0.04 -0.04 3.06 2.84 2qovV1 PHE 26 HD2 0.09 0.07 -0.30 -0.04 7.28 7.10 2qovV1 PHE 26 HE2 0.06 0.08 -0.46 -0.04 7.38 7.02 2qovV1 PHE 26 HZ 0.08 -0.01 -0.15 -0.04 7.32 7.20 2qovV1 PRO 27 HA -0.11 0.07 0.64 -0.51 4.44 4.53 2qovV1 PRO 27 HB2 0.09 -0.02 0.18 -0.04 2.28 2.49 2qovV1 PRO 27 HB3 0.02 -0.01 0.19 -0.04 2.02 2.18 2qovV1 PRO 27 HG2 0.16 0.01 0.02 -0.04 2.03 2.18 2qovV1 PRO 27 HG3 0.07 -0.10 0.06 -0.04 2.03 2.02 2qovV1 PRO 27 HD2 0.14 0.11 0.25 -0.04 3.68 4.14 2qovV1 PRO 27 HD3 0.05 0.19 0.21 -0.04 3.65 4.06 2qovV1 ALA 28 H 0.02 0.55 0.41 -0.55 8.40 8.84 2qovV1 ALA 28 HA -0.20 -0.06 0.53 -0.75 4.34 3.86 2qovV1 ALA 28 HB3 -0.13 0.09 0.01 -0.04 1.41 1.33 2qovV1 ILE 29 H -0.12 0.49 0.36 -0.55 8.25 8.44 2qovV1 ILE 29 HA 0.08 0.22 1.02 -0.75 4.18 4.75 2qovV1 ILE 29 HB 0.22 -0.04 0.16 -0.04 1.89 2.19 2qovV1 ILE 29 HG12 0.34 -0.02 -0.05 -0.04 1.49 1.71 2qovV1 ILE 29 HG13 0.30 -0.05 -0.06 -0.04 1.21 1.36 2qovV1 ILE 29 HG23 0.16 0.03 -0.01 -0.04 0.93 1.07 2qovV1 ILE 29 HD13 0.18 -0.01 -0.01 -0.04 0.88 1.00 2qovV1 ILE 30 H 0.09 0.36 0.40 -0.55 8.25 8.55 2qovV1 ILE 30 HA -0.14 0.21 0.84 -0.75 4.18 4.33 2qovV1 ILE 30 HB 0.03 -0.04 -0.05 -0.04 1.89 1.79 2qovV1 ILE 30 HG12 0.12 0.01 -0.10 -0.04 1.49 1.48 2qovV1 ILE 30 HG13 0.17 0.05 -0.72 -0.04 1.21 0.67 2qovV1 ILE 30 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.62 2qovV1 ILE 30 HD13 -0.02 -0.02 -0.24 -0.04 0.88 0.56 2qovV1 TYR 31 H -0.32 0.46 0.32 -0.55 8.29 8.20 2qovV1 TYR 31 HA 0.03 0.27 0.42 -0.75 4.56 4.52 2qovV1 TYR 31 HB2 0.03 0.00 0.08 -0.04 3.06 3.13 2qovV1 TYR 31 HB3 0.04 0.05 0.06 -0.04 2.98 3.08 2qovV1 TYR 31 HD2 0.04 0.00 -0.27 -0.04 7.15 6.89 2qovV1 TYR 31 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.77 2qovV1 GLY 32 H 0.18 0.39 0.10 -0.55 8.43 8.55 2qovV1 GLY 32 HA2 0.15 -0.04 0.40 -0.51 4.01 4.01 2qovV1 GLY 32 HA3 0.10 0.15 0.85 -0.51 4.01 4.60 2qovV1 GLY 33 H 0.06 0.08 0.16 -0.55 8.43 8.18 2qovV1 GLY 33 HA2 0.03 0.03 0.35 -0.51 4.01 3.91 2qovV1 GLY 33 HA3 0.03 0.05 0.47 -0.51 4.01 4.05 2qovV1 LYS 34 H 0.02 0.12 0.20 -0.55 8.42 8.21 2qovV1 LYS 34 HA 0.02 0.09 0.47 -0.75 4.32 4.14 2qovV1 LYS 34 HB2 0.01 0.02 -0.02 -0.04 1.87 1.84 2qovV1 LYS 34 HB3 0.01 0.00 0.11 -0.04 1.79 1.88 2qovV1 LYS 34 HG2 0.01 -0.01 0.11 -0.04 1.46 1.53 2qovV1 LYS 34 HG3 0.01 -0.02 0.18 -0.04 1.46 1.59 2qovV1 LYS 34 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2qovV1 LYS 34 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 2qovV1 LYS 34 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 2qovV1 LYS 34 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 2qovV1 GLU 35 H 0.03 0.09 -0.11 -0.55 8.60 8.06 2qovV1 GLU 35 HA 0.02 -0.03 0.54 -0.75 4.29 4.06 2qovV1 GLU 35 HB2 0.03 0.16 0.16 -0.04 2.09 2.41 2qovV1 GLU 35 HB3 0.03 0.08 0.00 -0.04 1.99 2.05 2qovV1 GLU 35 HG2 0.02 -0.13 0.05 -0.04 2.34 2.24 2qovV1 GLU 35 HG3 0.01 0.01 0.02 -0.04 2.34 2.34 2qovV1 ALA 36 H 0.03 0.05 0.24 -0.55 8.40 8.17 2qovV1 ALA 36 HA 0.04 0.03 0.36 -0.75 4.34 4.02 2qovV1 ALA 36 HB3 0.03 -0.01 0.15 -0.04 1.41 1.53 2qovV1 PRO 37 HA 0.17 0.30 0.63 -0.51 4.44 5.03 2qovV1 PRO 37 HB2 0.07 -0.03 0.03 -0.04 2.28 2.30 2qovV1 PRO 37 HB3 0.13 -0.02 0.16 -0.04 2.02 2.26 2qovV1 PRO 37 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 2qovV1 PRO 37 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 2qovV1 PRO 37 HD2 0.04 0.07 0.20 -0.04 3.68 3.95 2qovV1 PRO 37 HD3 0.04 0.11 0.23 -0.04 3.65 4.00 2qovV1 LEU 38 H 0.12 0.20 0.34 -0.55 8.37 8.49 2qovV1 LEU 38 HA 0.05 0.09 0.69 -0.75 4.35 4.42 2qovV1 LEU 38 HB2 0.04 0.17 -0.11 -0.04 1.64 1.70 2qovV1 LEU 38 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 2qovV1 LEU 38 HG 0.04 -0.09 -0.42 -0.04 1.64 1.13 2qovV1 LEU 38 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 2qovV1 LEU 38 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2qovV1 ALA 39 H 0.04 0.20 0.12 -0.55 8.40 8.21 2qovV1 ALA 39 HA 0.06 0.24 1.03 -0.75 4.34 4.91 2qovV1 ALA 39 HB3 0.04 0.01 0.19 -0.04 1.41 1.60 2qovV1 ILE 40 H 0.04 0.35 0.14 -0.55 8.25 8.24 2qovV1 ILE 40 HA 0.00 0.17 0.97 -0.75 4.18 4.57 2qovV1 ILE 40 HB 0.00 -0.04 -0.06 -0.04 1.89 1.75 2qovV1 ILE 40 HG12 0.03 0.03 -0.42 -0.04 1.49 1.10 2qovV1 ILE 40 HG13 0.06 0.02 -0.30 -0.04 1.21 0.95 2qovV1 ILE 40 HG23 0.01 -0.04 -0.37 -0.04 0.93 0.49 2qovV1 ILE 40 HD13 0.06 -0.01 -0.31 -0.04 0.88 0.58 2qovV1 GLU 41 H -0.03 0.30 0.27 -0.55 8.60 8.59 2qovV1 GLU 41 HA -0.16 0.09 0.67 -0.75 4.29 4.15 2qovV1 GLU 41 HB2 -0.09 0.14 -0.11 -0.04 2.09 1.99 2qovV1 GLU 41 HB3 -0.05 -0.02 -0.11 -0.04 1.99 1.76 2qovV1 GLU 41 HG2 -0.02 0.05 -0.28 -0.04 2.34 2.05 2qovV1 GLU 41 HG3 -0.04 -0.10 0.04 -0.04 2.34 2.20 2qovV1 LEU 42 H -0.49 0.45 0.04 -0.55 8.37 7.83 2qovV1 LEU 42 HA -0.08 0.16 0.90 -0.75 4.35 4.57 2qovV1 LEU 42 HB2 -0.15 -0.00 -0.03 -0.04 1.64 1.42 2qovV1 LEU 42 HB3 -0.01 0.14 0.10 -0.04 1.64 1.83 2qovV1 LEU 42 HG -0.60 0.13 -0.11 -0.04 1.64 1.01 2qovV1 LEU 42 HD13 0.28 0.00 -0.11 -0.04 0.93 1.05 2qovV1 LEU 42 HD23 -0.01 -0.05 -0.46 -0.04 0.89 0.34 2qovV1 ASP 43 H 0.06 0.13 0.15 -0.55 8.40 8.19 2qovV1 ASP 43 HA 0.12 0.39 0.96 -0.75 4.63 5.34 2qovV1 ASP 43 HB2 0.05 0.06 0.05 -0.04 2.71 2.82 2qovV1 ASP 43 HB3 0.08 -0.12 0.12 -0.04 2.70 2.74 2qovV1 HIS 44 H 0.35 1.06 0.43 -0.55 8.41 9.72 2qovV1 HIS 44 HA 0.16 0.06 0.44 -0.75 4.63 4.54 2qovV1 HIS 44 HB2 0.24 0.01 0.10 -0.04 3.26 3.57 2qovV1 HIS 44 HB3 0.07 -0.07 0.29 -0.04 3.20 3.46 2qovV1 HIS 44 HD2 -0.70 0.02 -0.01 -0.04 6.97 6.24 2qovV1 HIS 44 HE1 -0.11 0.20 0.15 -0.04 7.75 7.95 2qovV1 ASP 45 H 0.09 0.20 0.11 -0.55 8.40 8.25 2qovV1 ASP 45 HA -0.19 0.07 0.34 -0.75 4.63 4.09 2qovV1 ASP 45 HB2 0.01 -0.00 0.03 -0.04 2.71 2.70 2qovV1 ASP 45 HB3 -0.03 0.04 0.10 -0.04 2.70 2.77 2qovV1 LYS 46 H 0.03 0.01 -1.20 -0.55 8.42 6.70 2qovV1 LYS 46 HA -0.03 0.18 0.87 -0.75 4.32 4.58 2qovV1 LYS 46 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 2qovV1 LYS 46 HB3 0.03 0.05 0.02 -0.04 1.79 1.84 2qovV1 LYS 46 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 2qovV1 LYS 46 HG3 0.00 0.03 0.00 -0.04 1.46 1.46 2qovV1 LYS 46 HD2 -0.00 -0.15 -0.67 -0.04 1.69 0.83 2qovV1 LYS 46 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 2qovV1 LYS 46 HE2 0.00 0.00 -0.05 -0.04 2.99 2.91 2qovV1 LYS 46 HE3 -0.01 0.04 -0.05 -0.04 2.99 2.93 2qovV1 VAL 47 H 0.12 0.54 0.24 -0.55 8.24 8.59 2qovV1 VAL 47 HA -0.04 0.03 0.37 -0.75 4.13 3.74 2qovV1 VAL 47 HB 0.42 0.04 0.06 -0.04 2.12 2.60 2qovV1 VAL 47 HG13 0.26 -0.00 -0.09 -0.04 0.97 1.09 2qovV1 VAL 47 HG23 0.24 0.02 0.10 -0.04 0.95 1.27 2qovV1 MET 48 H -0.21 0.63 -0.20 -0.55 8.47 8.14 2qovV1 MET 48 HA -0.30 -0.01 0.32 -0.75 4.52 3.77 2qovV1 MET 48 HB2 -0.77 -0.06 0.02 -0.04 2.15 1.30 2qovV1 MET 48 HB3 -0.40 0.04 -0.04 -0.04 2.03 1.59 2qovV1 MET 48 HG2 -0.37 0.02 -0.10 -0.04 2.63 2.15 2qovV1 MET 48 HG3 -0.22 0.02 -0.29 -0.04 2.56 2.02 2qovV1 MET 48 HE3 -0.08 0.01 -0.17 -0.04 2.10 1.81 2qovV1 ASN 49 H -0.18 0.31 -0.23 -0.55 8.53 7.88 2qovV1 ASN 49 HA -0.13 0.01 0.32 -0.75 4.76 4.20 2qovV1 ASN 49 HB2 -0.10 0.10 0.06 -0.04 2.88 2.90 2qovV1 ASN 49 HB3 -0.08 -0.06 0.07 -0.04 2.79 2.68 2qovV1 ASN 49 HD21 -0.07 0.12 0.21 -0.04 7.03 7.25 2qovV1 ASN 49 HD22 -0.06 -0.06 0.16 -0.04 7.74 7.75 2qovV1 MET 50 H -0.30 0.33 -0.49 -0.55 8.47 7.47 2qovV1 MET 50 HA -0.23 -0.04 0.46 -0.75 4.52 3.97 2qovV1 MET 50 HB2 -0.98 0.26 0.13 -0.04 2.15 1.52 2qovV1 MET 50 HB3 -0.73 -0.03 0.02 -0.04 2.03 1.25 2qovV1 MET 50 HG2 -0.04 -0.08 -0.01 -0.04 2.63 2.46 2qovV1 MET 50 HG3 -0.15 0.09 0.01 -0.04 2.56 2.47 2qovV1 MET 50 HE3 0.32 -0.00 -0.09 -0.04 2.10 2.29 2qovV1 GLN 51 H -0.62 0.44 -0.10 -0.55 8.47 7.64 2qovV1 GLN 51 HA -0.59 0.03 0.23 -0.75 4.36 3.28 2qovV1 GLN 51 HB2 0.22 -0.06 0.04 -0.04 2.15 2.31 2qovV1 GLN 51 HB3 -0.28 -0.01 0.08 -0.04 2.02 1.77 2qovV1 GLN 51 HG2 -0.09 -0.13 -0.05 -0.04 2.40 2.10 2qovV1 GLN 51 HG3 -0.11 0.15 -0.21 -0.04 2.39 2.18 2qovV1 GLN 51 HE21 0.03 -0.03 -0.12 -0.04 6.97 6.81 2qovV1 GLN 51 HE22 -0.01 -0.02 -0.16 -0.04 7.69 7.46 2qovV1 ALA 52 H -0.19 0.24 -1.05 -0.55 8.40 6.85 2qovV1 ALA 52 HA 0.00 0.03 0.49 -0.75 4.34 4.11 2qovV1 ALA 52 HB3 -0.05 0.02 0.08 -0.04 1.41 1.41 2qovV1 LYS 53 H -0.07 0.34 0.06 -0.55 8.42 8.20 2qovV1 LYS 53 HA 0.06 -0.01 0.55 -0.75 4.32 4.16 2qovV1 LYS 53 HB2 0.07 0.08 0.21 -0.04 1.87 2.19 2qovV1 LYS 53 HB3 0.12 -0.07 0.16 -0.04 1.79 1.95 2qovV1 LYS 53 HG2 0.10 0.03 0.07 -0.04 1.46 1.62 2qovV1 LYS 53 HG3 0.25 0.02 0.04 -0.04 1.46 1.72 2qovV1 LYS 53 HD2 0.24 0.04 0.01 -0.04 1.69 1.93 2qovV1 LYS 53 HD3 0.17 -0.30 -0.12 -0.04 1.68 1.38 2qovV1 LYS 53 HE2 0.08 0.05 0.05 -0.04 2.99 3.13 2qovV1 LYS 53 HE3 0.09 -0.00 0.05 -0.04 2.99 3.09 2qovV1 ALA 54 H 0.08 0.17 0.25 -0.55 8.40 8.35 2qovV1 ALA 54 HA 0.16 0.16 0.33 -0.75 4.34 4.23 2qovV1 ALA 54 HB3 0.09 0.01 0.12 -0.04 1.41 1.58 2qovV1 GLU 55 H 0.13 0.06 -0.27 -0.55 8.60 7.98 2qovV1 GLU 55 HA 0.10 -0.07 0.45 -0.75 4.29 4.01 2qovV1 GLU 55 HB2 0.42 -0.02 0.03 -0.04 2.09 2.47 2qovV1 GLU 55 HB3 0.59 0.12 -0.06 -0.04 1.99 2.60 2qovV1 GLU 55 HG2 0.18 0.04 0.02 -0.04 2.34 2.53 2qovV1 GLU 55 HG3 0.15 -0.03 0.07 -0.04 2.34 2.50 2qovV1 PHE 56 H -0.08 0.63 -0.36 -0.55 8.34 7.97 2qovV1 PHE 56 HA -1.02 0.01 0.27 -0.75 4.62 3.11 2qovV1 PHE 56 HB2 -0.56 -0.02 0.06 -0.04 3.15 2.58 2qovV1 PHE 56 HB3 -0.65 0.13 -0.04 -0.04 3.06 2.45 2qovV1 PHE 56 HD2 -1.23 0.01 -0.14 -0.04 7.28 5.87 2qovV1 PHE 56 HE2 -0.13 -0.04 -0.10 -0.04 7.38 7.06 2qovV1 PHE 56 HZ 0.05 -0.05 -0.10 -0.04 7.32 7.18 2qovV1 TYR 57 H -0.05 0.29 -0.30 -0.55 8.29 7.69 2qovV1 TYR 57 HA -0.26 0.17 0.88 -0.75 4.56 4.60 2qovV1 TYR 57 HB2 -0.01 -0.00 0.08 -0.04 3.06 3.09 2qovV1 TYR 57 HB3 -0.04 0.01 0.07 -0.04 2.98 2.97 2qovV1 TYR 57 HD2 -0.03 0.07 -0.04 -0.04 7.15 7.12 2qovV1 TYR 57 HE2 0.12 0.09 -0.06 -0.04 6.85 6.96 2qovV1 SER 58 H 0.05 0.17 0.06 -0.55 8.46 8.19 2qovV1 SER 58 HA 0.05 0.05 0.56 -0.75 4.49 4.39 2qovV1 SER 58 HB2 0.07 -0.18 0.20 -0.04 3.95 3.99 2qovV1 SER 58 HB3 0.05 -0.05 0.03 -0.04 3.93 3.92 2qovV1 GLU 59 H 0.06 -0.00 0.19 -0.55 8.60 8.31 2qovV1 GLU 59 HA 0.05 -0.03 0.48 -0.75 4.29 4.03 2qovV1 GLU 59 HB2 0.12 -0.14 0.13 -0.04 2.09 2.16 2qovV1 GLU 59 HB3 0.25 0.13 0.05 -0.04 1.99 2.37 2qovV1 GLU 59 HG2 0.08 -0.20 0.14 -0.04 2.34 2.33 2qovV1 GLU 59 HG3 0.07 -0.07 0.06 -0.04 2.34 2.35 2qovV1 VAL 60 H 0.04 -0.04 0.11 -0.55 8.24 7.81 2qovV1 VAL 60 HA -0.03 0.08 0.34 -0.75 4.13 3.77 2qovV1 VAL 60 HB 0.02 -0.01 -0.09 -0.04 2.12 2.00 2qovV1 VAL 60 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2qovV1 VAL 60 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 2qovV1 LEU 61 H -0.08 0.44 0.27 -0.55 8.37 8.46 2qovV1 LEU 61 HA 0.14 0.28 0.90 -0.75 4.35 4.90 2qovV1 LEU 61 HB2 -0.24 -0.14 0.02 -0.04 1.64 1.23 2qovV1 LEU 61 HB3 -0.04 0.02 0.06 -0.04 1.64 1.63 2qovV1 LEU 61 HG -0.22 -0.05 -0.15 -0.04 1.64 1.18 2qovV1 LEU 61 HD13 -0.49 0.03 -0.02 -0.04 0.93 0.41 2qovV1 LEU 61 HD23 -0.42 0.14 -0.14 -0.04 0.89 0.42 2qovV1 THR 62 H 0.08 0.61 0.18 -0.55 8.28 8.60 2qovV1 THR 62 HA -0.05 -0.05 0.96 -0.75 4.39 4.49 2qovV1 THR 62 HB -0.01 -0.06 -0.01 -0.04 4.32 4.19 2qovV1 THR 62 HG23 0.01 0.07 -0.10 -0.04 1.22 1.16 2qovV1 ILE 63 H -0.15 -0.04 0.23 -0.55 8.25 7.74 2qovV1 ILE 63 HA -0.08 0.25 0.70 -0.75 4.18 4.31 2qovV1 ILE 63 HB -0.18 -0.18 -0.01 -0.04 1.89 1.48 2qovV1 ILE 63 HG12 -0.80 0.05 -0.11 -0.04 1.49 0.59 2qovV1 ILE 63 HG13 -0.42 0.09 -0.12 -0.04 1.21 0.72 2qovV1 ILE 63 HG23 -0.09 0.04 -0.21 -0.04 0.93 0.63 2qovV1 ILE 63 HD13 -0.45 0.02 0.01 -0.04 0.88 0.43 2qovV1 VAL 64 H -0.02 0.95 0.04 -0.55 8.24 8.65 2qovV1 VAL 64 HA -0.02 0.20 0.91 -0.75 4.13 4.46 2qovV1 VAL 64 HB -0.00 -0.15 0.06 -0.04 2.12 1.99 2qovV1 VAL 64 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 2qovV1 VAL 64 HG23 -0.00 0.00 -0.27 -0.04 0.95 0.64 2qovV1 VAL 65 H -0.02 0.27 -0.10 -0.55 8.24 7.84 2qovV1 VAL 65 HA -0.01 0.30 0.60 -0.75 4.13 4.27 2qovV1 VAL 65 HB -0.01 -0.07 -0.16 -0.04 2.12 1.84 2qovV1 VAL 65 HG13 -0.02 0.02 -0.57 -0.04 0.97 0.36 2qovV1 VAL 65 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.55 2qovV1 ASP 66 H -0.00 0.16 0.05 -0.55 8.40 8.06 2qovV1 ASP 66 HA -0.00 0.03 0.42 -0.75 4.63 4.33 2qovV1 ASP 66 HB2 -0.00 -0.04 -0.25 -0.04 2.71 2.38 2qovV1 ASP 66 HB3 -0.00 -0.04 0.19 -0.04 2.70 2.81 2qovV1 GLY 67 H -0.01 0.36 0.46 -0.55 8.43 8.70 2qovV1 GLY 67 HA2 -0.00 0.05 0.33 -0.51 4.01 3.89 2qovV1 GLY 67 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2qovV1 LYS 68 H -0.01 0.00 0.22 -0.55 8.42 8.08 2qovV1 LYS 68 HA -0.01 0.22 0.89 -0.75 4.32 4.67 2qovV1 LYS 68 HB2 -0.01 0.01 0.23 -0.04 1.87 2.06 2qovV1 LYS 68 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2qovV1 LYS 68 HG2 -0.01 0.11 0.16 -0.04 1.46 1.67 2qovV1 LYS 68 HG3 -0.01 0.08 0.13 -0.04 1.46 1.62 2qovV1 LYS 68 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 2qovV1 LYS 68 HD3 -0.01 -0.21 0.18 -0.04 1.68 1.61 2qovV1 LYS 68 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.88 2qovV1 LYS 68 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 2qovV1 GLU 69 H -0.02 0.30 0.25 -0.55 8.60 8.60 2qovV1 GLU 69 HA -0.03 0.16 0.65 -0.75 4.29 4.32 2qovV1 GLU 69 HB2 -0.03 -0.04 0.13 -0.04 2.09 2.11 2qovV1 GLU 69 HB3 -0.02 0.11 -0.23 -0.04 1.99 1.81 2qovV1 GLU 69 HG2 -0.03 0.04 -0.34 -0.04 2.34 1.97 2qovV1 GLU 69 HG3 -0.02 0.03 -0.12 -0.04 2.34 2.18 2qovV1 ILE 70 H -0.06 0.09 0.25 -0.55 8.25 7.98 2qovV1 ILE 70 HA -0.04 0.17 0.73 -0.75 4.18 4.29 2qovV1 ILE 70 HB -0.08 -0.01 -0.15 -0.04 1.89 1.62 2qovV1 ILE 70 HG12 -0.13 -0.16 0.06 -0.04 1.49 1.21 2qovV1 ILE 70 HG13 -0.12 0.02 -0.19 -0.04 1.21 0.88 2qovV1 ILE 70 HG23 -0.03 0.02 -0.16 -0.04 0.93 0.72 2qovV1 ILE 70 HD13 -0.06 -0.06 -0.38 -0.04 0.88 0.34 2qovV1 LYS 71 H -0.10 -0.08 0.29 -0.55 8.42 7.98 2qovV1 LYS 71 HA -0.10 0.36 0.84 -0.75 4.32 4.65 2qovV1 LYS 71 HB2 -0.04 0.12 0.01 -0.04 1.87 1.92 2qovV1 LYS 71 HB3 -0.04 0.04 0.03 -0.04 1.79 1.78 2qovV1 LYS 71 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.44 2qovV1 LYS 71 HG3 -0.04 -0.17 0.03 -0.04 1.46 1.24 2qovV1 LYS 71 HD2 -0.02 0.01 -0.10 -0.04 1.69 1.54 2qovV1 LYS 71 HD3 -0.03 -0.01 -0.21 -0.04 1.68 1.40 2qovV1 LYS 71 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2qovV1 LYS 71 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 2qovV1 VAL 72 H -0.22 0.36 0.31 -0.55 8.24 8.14 2qovV1 VAL 72 HA -0.08 0.08 0.98 -0.75 4.13 4.35 2qovV1 VAL 72 HB -0.08 0.34 -0.31 -0.04 2.12 2.03 2qovV1 VAL 72 HG13 -0.12 -0.09 -0.43 -0.04 0.97 0.29 2qovV1 VAL 72 HG23 -0.36 0.03 -0.22 -0.04 0.95 0.36 2qovV1 LYS 73 H -0.02 0.39 0.27 -0.55 8.42 8.51 2qovV1 LYS 73 HA -0.03 0.18 0.65 -0.75 4.32 4.37 2qovV1 LYS 73 HB2 0.01 -0.08 0.13 -0.04 1.87 1.89 2qovV1 LYS 73 HB3 0.01 0.13 -0.05 -0.04 1.79 1.85 2qovV1 LYS 73 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 2qovV1 LYS 73 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 2qovV1 LYS 73 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 2qovV1 LYS 73 HD3 0.00 0.18 -0.02 -0.04 1.68 1.80 2qovV1 LYS 73 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 2qovV1 LYS 73 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2qovV1 ALA 74 H -0.03 0.37 0.11 -0.55 8.40 8.30 2qovV1 ALA 74 HA 0.22 0.06 0.74 -0.75 4.34 4.61 2qovV1 ALA 74 HB3 -0.24 0.02 0.20 -0.04 1.41 1.35 2qovV1 GLN 75 H -0.02 0.18 -0.06 -0.55 8.47 8.03 2qovV1 GLN 75 HA 0.00 0.09 0.32 -0.75 4.36 4.02 2qovV1 GLN 75 HB2 -0.08 -0.02 -0.24 -0.04 2.15 1.78 2qovV1 GLN 75 HB3 -0.02 -0.53 0.21 -0.04 2.02 1.64 2qovV1 GLN 75 HG2 0.03 0.01 -0.11 -0.04 2.40 2.29 2qovV1 GLN 75 HG3 0.08 -0.02 -0.07 -0.04 2.39 2.34 2qovV1 GLN 75 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 2qovV1 GLN 75 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.71 2qovV1 ASP 76 H -0.02 -0.01 0.10 -0.55 8.40 7.93 2qovV1 ASP 76 HA -0.05 0.20 0.62 -0.75 4.63 4.64 2qovV1 ASP 76 HB2 0.00 0.02 0.06 -0.04 2.71 2.76 2qovV1 ASP 76 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 2qovV1 VAL 77 H -0.05 0.24 0.19 -0.55 8.24 8.08 2qovV1 VAL 77 HA -0.01 0.13 1.00 -0.75 4.13 4.49 2qovV1 VAL 77 HB 0.16 0.09 -0.09 -0.04 2.12 2.24 2qovV1 VAL 77 HG13 -0.12 0.01 0.04 -0.04 0.97 0.86 2qovV1 VAL 77 HG23 0.07 -0.03 -0.27 -0.04 0.95 0.69 2qovV1 GLN 78 H 0.04 0.77 0.32 -0.55 8.47 9.06 2qovV1 GLN 78 HA 0.03 0.16 0.98 -0.75 4.36 4.78 2qovV1 GLN 78 HB2 0.14 -0.05 0.34 -0.04 2.15 2.54 2qovV1 GLN 78 HB3 0.06 0.03 0.07 -0.04 2.02 2.15 2qovV1 GLN 78 HG2 0.06 0.04 -0.10 -0.04 2.40 2.36 2qovV1 GLN 78 HG3 0.16 -0.01 -0.14 -0.04 2.39 2.36 2qovV1 GLN 78 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 2qovV1 GLN 78 HE22 0.03 0.03 -0.04 -0.04 7.69 7.67 2qovV1 ARG 79 H 0.02 0.21 0.07 -0.55 8.46 8.20 2qovV1 ARG 79 HA 0.03 0.00 0.73 -0.75 4.34 4.34 2qovV1 ARG 79 HB2 0.03 0.10 0.05 -0.04 1.90 2.04 2qovV1 ARG 79 HB3 0.02 -0.05 -0.04 -0.04 1.80 1.69 2qovV1 ARG 79 HG2 0.01 -0.04 0.06 -0.04 1.67 1.66 2qovV1 ARG 79 HG3 0.02 0.09 -0.14 -0.04 1.67 1.59 2qovV1 ARG 79 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2qovV1 ARG 79 HD3 0.02 0.02 -0.07 -0.04 3.22 3.15 2qovV1 HIS 80 H 0.11 0.70 0.37 -0.55 8.41 9.04 2qovV1 HIS 80 HA 0.01 0.06 0.45 -0.75 4.63 4.40 2qovV1 HIS 80 HB2 -0.06 0.18 0.17 -0.04 3.26 3.51 2qovV1 HIS 80 HB3 -0.06 0.24 0.25 -0.04 3.20 3.59 2qovV1 HIS 80 HD2 -0.04 0.07 -0.02 -0.04 6.97 6.94 2qovV1 HIS 80 HE1 0.25 0.01 0.02 -0.04 7.75 7.99 2qovV1 PRO 81 HA 0.03 0.10 0.40 -0.51 4.44 4.47 2qovV1 PRO 81 HB2 0.13 -0.03 0.05 -0.04 2.28 2.39 2qovV1 PRO 81 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 2qovV1 PRO 81 HG2 -0.16 0.01 0.08 -0.04 2.03 1.92 2qovV1 PRO 81 HG3 -0.10 0.07 0.09 -0.04 2.03 2.05 2qovV1 PRO 81 HD2 -1.32 0.04 0.21 -0.04 3.68 2.57 2qovV1 PRO 81 HD3 -0.37 0.20 0.23 -0.04 3.65 3.67 2qovV1 TYR 82 H 0.56 -0.20 -0.24 -0.55 8.29 7.86 2qovV1 TYR 82 HA 0.06 0.19 0.55 -0.75 4.56 4.60 2qovV1 TYR 82 HB2 0.05 -0.00 0.07 -0.04 3.06 3.13 2qovV1 TYR 82 HB3 0.05 0.08 -0.23 -0.04 2.98 2.84 2qovV1 TYR 82 HD2 0.10 -0.06 -0.08 -0.04 7.15 7.07 2qovV1 TYR 82 HE2 0.18 -0.00 -0.03 -0.04 6.85 6.96 2qovV1 LYS 83 H 0.17 -0.14 0.02 -0.55 8.42 7.92 2qovV1 LYS 83 HA -0.33 0.22 0.72 -0.75 4.32 4.18 2qovV1 LYS 83 HB2 -1.31 -0.09 0.11 -0.04 1.87 0.54 2qovV1 LYS 83 HB3 -0.63 0.04 -0.08 -0.04 1.79 1.08 2qovV1 LYS 83 HG2 -0.35 0.05 -0.02 -0.04 1.46 1.10 2qovV1 LYS 83 HG3 -0.58 0.02 -0.02 -0.04 1.46 0.84 2qovV1 LYS 83 HD2 -0.63 -0.04 -0.02 -0.04 1.69 0.96 2qovV1 LYS 83 HD3 -0.49 0.02 -0.02 -0.04 1.68 1.14 2qovV1 LYS 83 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 2qovV1 LYS 83 HE3 -0.18 0.02 -0.02 -0.04 2.99 2.77 2qovV1 PRO 84 HA -0.02 0.06 0.34 -0.51 4.44 4.32 2qovV1 PRO 84 HB2 -0.04 -0.01 0.22 -0.04 2.28 2.40 2qovV1 PRO 84 HB3 -0.03 0.03 0.11 -0.04 2.02 2.08 2qovV1 PRO 84 HG2 -0.04 0.01 0.10 -0.04 2.03 2.05 2qovV1 PRO 84 HG3 -0.03 0.08 0.07 -0.04 2.03 2.11 2qovV1 PRO 84 HD2 -0.12 0.05 0.17 -0.04 3.68 3.74 2qovV1 PRO 84 HD3 -0.12 0.28 0.33 -0.04 3.65 4.11 2qovV1 LYS 85 H 0.00 0.54 0.52 -0.55 8.42 8.94 2qovV1 LYS 85 HA 0.20 -0.00 0.45 -0.75 4.32 4.20 2qovV1 LYS 85 HB2 -0.38 0.04 0.06 -0.04 1.87 1.55 2qovV1 LYS 85 HB3 0.17 0.12 0.02 -0.04 1.79 2.07 2qovV1 LYS 85 HG2 -0.21 -0.16 -0.75 -0.04 1.46 0.30 2qovV1 LYS 85 HG3 -0.20 0.01 -0.12 -0.04 1.46 1.11 2qovV1 LYS 85 HD2 -0.38 -0.06 -0.09 -0.04 1.69 1.12 2qovV1 LYS 85 HD3 -0.26 0.06 -0.05 -0.04 1.68 1.38 2qovV1 LYS 85 HE2 -0.06 0.04 -0.08 -0.04 2.99 2.85 2qovV1 LYS 85 HE3 -0.17 -0.05 -0.18 -0.04 2.99 2.55 2qovV1 LEU 86 H 0.28 0.08 0.11 -0.55 8.37 8.29 2qovV1 LEU 86 HA -0.02 0.08 0.76 -0.75 4.35 4.42 2qovV1 LEU 86 HB2 -0.51 0.03 -0.08 -0.04 1.64 1.03 2qovV1 LEU 86 HB3 -0.12 -0.02 -0.02 -0.04 1.64 1.44 2qovV1 LEU 86 HG -0.07 -0.07 -0.03 -0.04 1.64 1.43 2qovV1 LEU 86 HD13 -0.26 0.02 -0.14 -0.04 0.93 0.52 2qovV1 LEU 86 HD23 -0.01 0.01 -0.21 -0.04 0.89 0.64 2qovV1 GLN 87 H 0.03 0.20 0.13 -0.55 8.47 8.29 2qovV1 GLN 87 HA 0.10 0.10 0.77 -0.75 4.36 4.57 2qovV1 GLN 87 HB2 0.09 0.06 0.11 -0.04 2.15 2.37 2qovV1 GLN 87 HB3 0.10 -0.06 -0.02 -0.04 2.02 1.99 2qovV1 GLN 87 HG2 0.10 -0.05 -0.10 -0.04 2.40 2.31 2qovV1 GLN 87 HG3 0.07 0.11 -0.83 -0.04 2.39 1.70 2qovV1 GLN 87 HE21 0.00 0.15 -0.43 -0.04 6.97 6.65 2qovV1 GLN 87 HE22 0.05 0.24 -0.22 -0.04 7.69 7.72 2qovV1 HIS 88 H 0.17 0.33 0.29 -0.55 8.41 8.66 2qovV1 HIS 88 HA 0.17 0.51 0.84 -0.75 4.63 5.40 2qovV1 HIS 88 HB2 0.06 0.03 -0.15 -0.04 3.26 3.17 2qovV1 HIS 88 HB3 0.05 -0.06 0.03 -0.04 3.20 3.18 2qovV1 HIS 88 HD2 0.04 0.03 -0.19 -0.04 6.97 6.81 2qovV1 HIS 88 HE1 0.06 -0.04 -0.18 -0.04 7.75 7.54 2qovV1 ILE 89 H -0.45 0.35 0.31 -0.55 8.25 7.90 2qovV1 ILE 89 HA -0.20 0.12 0.93 -0.75 4.18 4.28 2qovV1 ILE 89 HB -0.28 0.19 0.06 -0.04 1.89 1.83 2qovV1 ILE 89 HG12 0.33 -0.02 -0.14 -0.04 1.49 1.63 2qovV1 ILE 89 HG13 0.03 -0.01 0.06 -0.04 1.21 1.25 2qovV1 ILE 89 HG23 0.06 -0.06 -0.14 -0.04 0.93 0.75 2qovV1 ILE 89 HD13 -0.43 0.01 -0.19 -0.04 0.88 0.22 2qovV1 ASP 90 H -0.25 0.71 0.27 -0.55 8.40 8.57 2qovV1 ASP 90 HA -0.25 0.15 0.91 -0.75 4.63 4.68 2qovV1 ASP 90 HB2 -0.08 -0.17 0.13 -0.04 2.71 2.55 2qovV1 ASP 90 HB3 -0.04 -0.01 0.12 -0.04 2.70 2.73 2qovV1 PHE 91 H -0.35 0.20 0.21 -0.55 8.34 7.85 2qovV1 PHE 91 HA -0.16 0.22 0.79 -0.75 4.62 4.70 2qovV1 PHE 91 HB2 -0.18 0.19 0.16 -0.04 3.15 3.28 2qovV1 PHE 91 HB3 -0.15 -0.09 -0.05 -0.04 3.06 2.72 2qovV1 PHE 91 HD2 -0.11 0.14 0.01 -0.04 7.28 7.28 2qovV1 PHE 91 HE2 -0.13 0.00 -0.12 -0.04 7.38 7.09 2qovV1 PHE 91 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.21 2qovV1 VAL 92 H 0.05 0.49 0.22 -0.55 8.24 8.45 2qovV1 VAL 92 HA -0.14 0.41 1.19 -0.75 4.13 4.83 2qovV1 VAL 92 HB 0.01 -0.07 0.17 -0.04 2.12 2.20 2qovV1 VAL 92 HG13 0.05 0.03 -0.09 -0.04 0.97 0.92 2qovV1 VAL 92 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2qovV1 ARG 93 H -0.03 0.59 0.13 -0.55 8.46 8.60 2qovV1 ARG 93 HA -0.04 -0.04 0.29 -0.75 4.34 3.79 2qovV1 ARG 93 HB2 0.03 0.01 -0.15 -0.04 1.90 1.74 2qovV1 ARG 93 HB3 0.01 0.02 -0.11 -0.04 1.80 1.68 2qovV1 ARG 93 HG2 -0.03 -0.03 -0.09 -0.04 1.67 1.48 2qovV1 ARG 93 HG3 0.00 -0.03 -0.17 -0.04 1.67 1.43 2qovV1 ARG 93 HD2 0.02 0.07 -0.03 -0.04 3.22 3.23 2qovV1 ARG 93 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 2qovV1 ALA 94 H -0.04 0.25 0.30 -0.55 8.40 8.37 2qovV1 ALA 94 HA -0.00 0.15 0.78 -0.75 4.34 4.51 2qovV1 ALA 94 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48