============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 25 0.840 12.269 215.713 -63.527 -99.200 -91.000 PHE 29 1.000 6.337 214.727 -62.839 -99.200 -91.000 PHE 46 1.000 4.984 239.446 -65.240 -99.200 -91.000 PHE 47 1.000 8.685 232.168 -60.858 -99.200 -91.000 PHE 91 1.000 -12.796 241.827 -4.563 -99.200 -91.000 HIS 128 0.900 1.596 241.929 -11.298 -99.200 -91.000 PHE 132 1.000 0.620 241.409 -28.542 -99.200 -91.000 HIS 135 0.900 7.257 240.461 -38.591 -99.200 -91.000 PHE 139 1.000 11.112 239.576 -29.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbgH1 MET 1 HA -0.01 -0.17 0.18 -0.75 4.52 3.78 2qbgH1 MET 1 HB2 0.01 -0.12 0.04 -0.04 2.15 2.03 2qbgH1 MET 1 HB3 0.02 0.54 0.08 -0.04 2.03 2.62 2qbgH1 MET 1 HG2 -0.00 0.00 -0.22 -0.04 2.63 2.37 2qbgH1 MET 1 HG3 -0.01 -0.01 -0.39 -0.04 2.56 2.11 2qbgH1 MET 1 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2qbgH1 GLN 2 H -0.02 -0.04 0.04 -0.55 8.47 7.91 2qbgH1 GLN 2 HA -0.01 0.22 0.60 -0.75 4.36 4.42 2qbgH1 GLN 2 HB2 -0.02 -0.22 0.20 -0.04 2.15 2.06 2qbgH1 GLN 2 HB3 -0.02 0.04 -0.10 -0.04 2.02 1.89 2qbgH1 GLN 2 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 2qbgH1 GLN 2 HG3 -0.01 -0.01 -0.02 -0.04 2.39 2.31 2qbgH1 GLN 2 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2qbgH1 GLN 2 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.59 2qbgH1 VAL 3 H -0.05 -0.11 0.13 -0.55 8.24 7.66 2qbgH1 VAL 3 HA -0.09 -0.25 0.43 -0.75 4.13 3.47 2qbgH1 VAL 3 HB -0.09 -0.06 -0.66 -0.04 2.12 1.27 2qbgH1 VAL 3 HG13 -0.05 -0.04 -0.43 -0.04 0.97 0.41 2qbgH1 VAL 3 HG23 -0.08 0.18 -0.26 -0.04 0.95 0.75 2qbgH1 ILE 4 H -0.19 0.57 0.15 -0.55 8.25 8.22 2qbgH1 ILE 4 HA -0.09 0.38 0.81 -0.75 4.18 4.53 2qbgH1 ILE 4 HB -0.55 0.11 -0.06 -0.04 1.89 1.34 2qbgH1 ILE 4 HG12 -0.28 -0.21 -0.04 -0.04 1.49 0.92 2qbgH1 ILE 4 HG13 -0.42 0.34 0.16 -0.04 1.21 1.25 2qbgH1 ILE 4 HG23 -0.07 -0.04 -0.20 -0.04 0.93 0.58 2qbgH1 ILE 4 HD13 -1.13 -0.01 -0.09 -0.04 0.88 -0.39 2qbgH1 LEU 5 H -0.01 0.45 0.37 -0.55 8.37 8.63 2qbgH1 LEU 5 HA -0.05 0.21 0.67 -0.75 4.35 4.42 2qbgH1 LEU 5 HB2 0.03 -0.30 0.20 -0.04 1.64 1.53 2qbgH1 LEU 5 HB3 0.02 -0.10 0.16 -0.04 1.64 1.68 2qbgH1 LEU 5 HG -0.02 0.07 -0.06 -0.04 1.64 1.59 2qbgH1 LEU 5 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 2qbgH1 LEU 5 HD23 -0.03 0.07 0.05 -0.04 0.89 0.94 2qbgH1 LEU 6 H -0.00 0.37 0.26 -0.55 8.37 8.45 2qbgH1 LEU 6 HA 0.14 0.14 0.58 -0.75 4.35 4.46 2qbgH1 LEU 6 HB2 -0.00 -0.02 -0.58 -0.04 1.64 0.99 2qbgH1 LEU 6 HB3 0.04 0.02 -0.02 -0.04 1.64 1.64 2qbgH1 LEU 6 HG 0.34 0.08 -0.06 -0.04 1.64 1.96 2qbgH1 LEU 6 HD13 -0.08 0.00 -0.54 -0.04 0.93 0.27 2qbgH1 LEU 6 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.77 2qbgH1 ASP 7 H 0.01 0.11 0.21 -0.55 8.40 8.18 2qbgH1 ASP 7 HA 0.01 0.11 0.38 -0.75 4.63 4.38 2qbgH1 ASP 7 HB2 -0.01 0.27 -0.19 -0.04 2.71 2.73 2qbgH1 ASP 7 HB3 -0.02 0.00 0.01 -0.04 2.70 2.65 2qbgH1 LYS 8 H 0.01 0.14 0.13 -0.55 8.42 8.14 2qbgH1 LYS 8 HA 0.02 0.09 0.38 -0.75 4.32 4.05 2qbgH1 LYS 8 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 2qbgH1 LYS 8 HB3 0.03 -0.22 0.19 -0.04 1.79 1.76 2qbgH1 LYS 8 HG2 0.03 0.06 -0.23 -0.04 1.46 1.28 2qbgH1 LYS 8 HG3 0.02 0.03 -0.01 -0.04 1.46 1.46 2qbgH1 LYS 8 HD2 0.02 0.01 0.01 -0.04 1.69 1.70 2qbgH1 LYS 8 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.61 2qbgH1 LYS 8 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2qbgH1 LYS 8 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2qbgH1 VAL 9 H 0.04 0.02 0.03 -0.55 8.24 7.77 2qbgH1 VAL 9 HA 0.09 -0.09 0.37 -0.75 4.13 3.74 2qbgH1 VAL 9 HB 0.03 0.80 0.21 -0.04 2.12 3.12 2qbgH1 VAL 9 HG13 0.09 -0.06 -0.13 -0.04 0.97 0.84 2qbgH1 VAL 9 HG23 -0.03 -0.06 -0.17 -0.04 0.95 0.65 2qbgH1 ALA 10 H 0.10 0.05 0.04 -0.55 8.40 8.05 2qbgH1 ALA 10 HA 0.05 0.04 0.27 -0.75 4.34 3.95 2qbgH1 ALA 10 HB3 0.07 0.00 0.11 -0.04 1.41 1.56 2qbgH1 ASN 11 H 0.07 0.06 -0.00 -0.55 8.53 8.11 2qbgH1 ASN 11 HA 0.04 0.12 0.50 -0.75 4.76 4.66 2qbgH1 ASN 11 HB2 0.06 -0.02 0.11 -0.04 2.88 2.98 2qbgH1 ASN 11 HB3 0.04 0.02 0.22 -0.04 2.79 3.03 2qbgH1 ASN 11 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 2qbgH1 ASN 11 HD22 0.02 0.02 0.05 -0.04 7.74 7.78 2qbgH1 LEU 12 H 0.05 0.79 -0.64 -0.55 8.37 8.03 2qbgH1 LEU 12 HA 0.03 -0.09 0.37 -0.75 4.35 3.91 2qbgH1 LEU 12 HB2 0.03 -0.11 -0.03 -0.04 1.64 1.49 2qbgH1 LEU 12 HB3 0.04 0.14 0.24 -0.04 1.64 2.02 2qbgH1 LEU 12 HG 0.09 -0.08 -0.42 -0.04 1.64 1.18 2qbgH1 LEU 12 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 2qbgH1 LEU 12 HD23 0.10 0.04 -0.21 -0.04 0.89 0.78 2qbgH1 GLY 13 H 0.03 0.09 0.06 -0.55 8.43 8.06 2qbgH1 GLY 13 HA2 0.02 -0.01 0.84 -0.51 4.01 4.34 2qbgH1 GLY 13 HA3 0.03 0.30 0.63 -0.51 4.01 4.45 2qbgH1 SER 14 H 0.04 -0.03 0.13 -0.55 8.46 8.05 2qbgH1 SER 14 HA 0.03 0.30 0.80 -0.75 4.49 4.85 2qbgH1 SER 14 HB2 0.05 -0.13 -0.20 -0.04 3.95 3.63 2qbgH1 SER 14 HB3 0.03 0.11 0.03 -0.04 3.93 4.06 2qbgH1 LEU 15 H 0.04 0.17 -0.04 -0.55 8.37 8.00 2qbgH1 LEU 15 HA 0.07 -0.05 0.02 -0.75 4.35 3.64 2qbgH1 LEU 15 HB2 0.02 -0.04 -0.35 -0.04 1.64 1.22 2qbgH1 LEU 15 HB3 0.00 0.12 0.04 -0.04 1.64 1.76 2qbgH1 LEU 15 HG -0.01 -0.01 -0.04 -0.04 1.64 1.55 2qbgH1 LEU 15 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2qbgH1 LEU 15 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.64 2qbgH1 GLY 16 H 0.12 -0.35 -0.67 -0.55 8.43 6.98 2qbgH1 GLY 16 HA2 0.61 0.11 0.24 -0.51 4.01 4.45 2qbgH1 GLY 16 HA3 0.19 0.16 0.61 -0.51 4.01 4.46 2qbgH1 ASP 17 H 0.09 -0.07 0.15 -0.55 8.40 8.02 2qbgH1 ASP 17 HA 0.06 0.30 0.89 -0.75 4.63 5.12 2qbgH1 ASP 17 HB2 0.04 -0.05 -0.04 -0.04 2.71 2.62 2qbgH1 ASP 17 HB3 0.03 -0.02 -0.03 -0.04 2.70 2.63 2qbgH1 GLN 18 H 0.02 0.23 0.08 -0.55 8.47 8.26 2qbgH1 GLN 18 HA -0.02 0.36 0.89 -0.75 4.36 4.84 2qbgH1 GLN 18 HB2 0.01 -0.03 -0.12 -0.04 2.15 1.97 2qbgH1 GLN 18 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 2qbgH1 GLN 18 HG2 -0.02 0.10 -0.26 -0.04 2.40 2.18 2qbgH1 GLN 18 HG3 -0.02 -0.09 -0.16 -0.04 2.39 2.07 2qbgH1 GLN 18 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.93 2qbgH1 GLN 18 HE22 -0.02 -0.08 -0.03 -0.04 7.69 7.53 2qbgH1 VAL 19 H -0.01 0.46 0.07 -0.55 8.24 8.21 2qbgH1 VAL 19 HA 0.01 0.13 0.96 -0.75 4.13 4.48 2qbgH1 VAL 19 HB 0.03 0.05 -0.13 -0.04 2.12 2.03 2qbgH1 VAL 19 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.84 2qbgH1 VAL 19 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 2qbgH1 ASN 20 H 0.01 0.10 0.11 -0.55 8.53 8.20 2qbgH1 ASN 20 HA 0.01 0.43 0.82 -0.75 4.76 5.26 2qbgH1 ASN 20 HB2 0.01 -0.10 0.05 -0.04 2.88 2.80 2qbgH1 ASN 20 HB3 0.01 -0.07 0.20 -0.04 2.79 2.89 2qbgH1 ASN 20 HD21 0.00 0.04 -0.13 -0.04 7.03 6.91 2qbgH1 ASN 20 HD22 0.00 -0.13 -0.16 -0.04 7.74 7.41 2qbgH1 VAL 21 H 0.02 0.48 0.34 -0.55 8.24 8.54 2qbgH1 VAL 21 HA 0.07 0.10 0.88 -0.75 4.13 4.42 2qbgH1 VAL 21 HB 0.09 0.02 -0.11 -0.04 2.12 2.07 2qbgH1 VAL 21 HG13 0.02 0.06 -0.21 -0.04 0.97 0.79 2qbgH1 VAL 21 HG23 0.34 -0.03 0.02 -0.04 0.95 1.23 2qbgH1 LYS 22 H 0.10 0.09 0.13 -0.55 8.42 8.18 2qbgH1 LYS 22 HA 0.04 0.13 0.41 -0.75 4.32 4.14 2qbgH1 LYS 22 HB2 0.09 -0.10 0.15 -0.04 1.87 1.97 2qbgH1 LYS 22 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 2qbgH1 LYS 22 HG2 0.03 0.07 0.07 -0.04 1.46 1.59 2qbgH1 LYS 22 HG3 0.04 0.02 0.14 -0.04 1.46 1.62 2qbgH1 LYS 22 HD2 -0.00 -0.02 0.05 -0.04 1.69 1.68 2qbgH1 LYS 22 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 2qbgH1 LYS 22 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 2qbgH1 LYS 22 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2qbgH1 ALA 23 H 0.03 0.20 0.18 -0.55 8.40 8.27 2qbgH1 ALA 23 HA 0.03 0.07 0.32 -0.75 4.34 4.00 2qbgH1 ALA 23 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2qbgH1 GLY 24 H 0.06 -0.08 -0.58 -0.55 8.43 7.29 2qbgH1 GLY 24 HA2 0.05 0.20 0.51 -0.51 4.01 4.27 2qbgH1 GLY 24 HA3 0.06 -0.02 0.20 -0.51 4.01 3.74 2qbgH1 TYR 25 H 0.19 0.08 -0.12 -0.55 8.29 7.89 2qbgH1 TYR 25 HA 0.05 0.06 0.33 -0.75 4.56 4.25 2qbgH1 TYR 25 HB2 0.03 -0.07 0.09 -0.04 3.06 3.07 2qbgH1 TYR 25 HB3 0.04 0.15 -0.03 -0.04 2.98 3.10 2qbgH1 TYR 25 HD2 0.08 0.03 0.03 -0.04 7.15 7.25 2qbgH1 TYR 25 HE2 0.19 0.02 -0.05 -0.04 6.85 6.97 2qbgH1 ALA 26 H 0.10 0.18 -0.76 -0.55 8.40 7.37 2qbgH1 ALA 26 HA -0.05 -0.14 0.62 -0.75 4.34 4.01 2qbgH1 ALA 26 HB3 -0.02 0.02 -0.11 -0.04 1.41 1.26 2qbgH1 ARG 27 H -0.02 0.03 0.04 -0.55 8.46 7.96 2qbgH1 ARG 27 HA 0.00 -0.04 0.27 -0.75 4.34 3.82 2qbgH1 ARG 27 HB2 0.02 0.35 -0.28 -0.04 1.90 1.95 2qbgH1 ARG 27 HB3 0.01 0.01 0.21 -0.04 1.80 2.00 2qbgH1 ARG 27 HG2 -0.01 -0.09 -0.06 -0.04 1.67 1.47 2qbgH1 ARG 27 HG3 0.00 0.02 -0.01 -0.04 1.67 1.64 2qbgH1 ARG 27 HD2 -0.00 0.05 0.07 -0.04 3.22 3.29 2qbgH1 ARG 27 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.19 2qbgH1 ASN 28 H 0.06 -0.48 -0.83 -0.55 8.53 6.74 2qbgH1 ASN 28 HA 0.07 0.11 0.53 -0.75 4.76 4.72 2qbgH1 ASN 28 HB2 0.11 0.54 -0.18 -0.04 2.88 3.30 2qbgH1 ASN 28 HB3 0.12 -0.11 -0.08 -0.04 2.79 2.68 2qbgH1 ASN 28 HD21 0.03 -0.10 0.00 -0.04 7.03 6.93 2qbgH1 ASN 28 HD22 0.05 -0.00 -0.02 -0.04 7.74 7.73 2qbgH1 PHE 29 H 0.10 -0.39 -0.14 -0.55 8.34 7.36 2qbgH1 PHE 29 HA 0.01 0.23 0.48 -0.75 4.62 4.59 2qbgH1 PHE 29 HB2 0.11 0.10 -0.27 -0.04 3.15 3.05 2qbgH1 PHE 29 HB3 0.07 0.04 0.09 -0.04 3.06 3.21 2qbgH1 PHE 29 HD2 0.12 0.04 0.01 -0.04 7.28 7.42 2qbgH1 PHE 29 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.36 2qbgH1 PHE 29 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 2qbgH1 LEU 30 H -0.13 0.53 0.20 -0.55 8.37 8.43 2qbgH1 LEU 30 HA -0.37 0.06 0.27 -0.75 4.35 3.56 2qbgH1 LEU 30 HB2 -0.23 -0.10 -0.08 -0.04 1.64 1.18 2qbgH1 LEU 30 HB3 -0.24 0.01 -0.16 -0.04 1.64 1.20 2qbgH1 LEU 30 HG -1.05 0.15 -0.11 -0.04 1.64 0.59 2qbgH1 LEU 30 HD13 -0.37 0.00 -0.16 -0.04 0.93 0.37 2qbgH1 LEU 30 HD23 -0.50 -0.00 -0.09 -0.04 0.89 0.25 2qbgH1 VAL 31 H -0.09 -0.20 -0.36 -0.55 8.24 7.04 2qbgH1 VAL 31 HA -0.09 0.29 0.73 -0.75 4.13 4.31 2qbgH1 VAL 31 HB -0.03 0.04 0.10 -0.04 2.12 2.19 2qbgH1 VAL 31 HG13 -0.05 0.07 0.14 -0.04 0.97 1.09 2qbgH1 VAL 31 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 2qbgH1 PRO 32 HA -0.02 -0.01 0.29 -0.51 4.44 4.19 2qbgH1 PRO 32 HB2 0.01 0.03 -0.25 -0.04 2.28 2.03 2qbgH1 PRO 32 HB3 0.01 0.08 0.03 -0.04 2.02 2.10 2qbgH1 PRO 32 HG2 -0.00 0.08 -0.02 -0.04 2.03 2.04 2qbgH1 PRO 32 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2qbgH1 PRO 32 HD2 -0.02 -0.06 0.10 -0.04 3.68 3.66 2qbgH1 PRO 32 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 2qbgH1 GLN 33 H -0.06 -0.24 -0.20 -0.55 8.47 7.43 2qbgH1 GLN 33 HA -0.04 -0.02 0.34 -0.75 4.36 3.88 2qbgH1 GLN 33 HB2 -0.05 0.17 0.21 -0.04 2.15 2.44 2qbgH1 GLN 33 HB3 -0.28 0.64 -0.13 -0.04 2.02 2.21 2qbgH1 GLN 33 HG2 -0.83 -0.05 -0.09 -0.04 2.40 1.38 2qbgH1 GLN 33 HG3 -0.22 -0.06 -0.02 -0.04 2.39 2.05 2qbgH1 GLN 33 HE21 0.11 -0.04 0.04 -0.04 6.97 7.04 2qbgH1 GLN 33 HE22 0.00 -0.02 0.06 -0.04 7.69 7.69 2qbgH1 GLY 34 H -0.10 -0.07 -0.14 -0.55 8.43 7.57 2qbgH1 GLY 34 HA2 -0.06 -0.06 0.33 -0.51 4.01 3.71 2qbgH1 GLY 34 HA3 -0.07 0.15 0.62 -0.51 4.01 4.20 2qbgH1 LYS 35 H -0.12 -0.01 0.28 -0.55 8.42 8.02 2qbgH1 LYS 35 HA -0.10 0.06 0.48 -0.75 4.32 4.01 2qbgH1 LYS 35 HB2 -0.31 0.13 -0.04 -0.04 1.87 1.60 2qbgH1 LYS 35 HB3 -0.20 -0.14 0.04 -0.04 1.79 1.44 2qbgH1 LYS 35 HG2 -0.24 0.38 -0.38 -0.04 1.46 1.18 2qbgH1 LYS 35 HG3 -0.43 -0.05 -0.16 -0.04 1.46 0.78 2qbgH1 LYS 35 HD2 -0.10 -0.14 0.00 -0.04 1.69 1.41 2qbgH1 LYS 35 HD3 -0.09 0.04 0.11 -0.04 1.68 1.70 2qbgH1 LYS 35 HE2 -0.08 -0.03 0.00 -0.04 2.99 2.84 2qbgH1 LYS 35 HE3 -0.03 -0.18 0.05 -0.04 2.99 2.79 2qbgH1 ALA 36 H -0.10 0.08 0.38 -0.55 8.40 8.21 2qbgH1 ALA 36 HA -0.08 0.06 0.37 -0.75 4.34 3.93 2qbgH1 ALA 36 HB3 -0.12 0.03 -0.17 -0.04 1.41 1.11 2qbgH1 VAL 37 H -0.17 0.76 0.19 -0.55 8.24 8.47 2qbgH1 VAL 37 HA -0.10 0.14 0.88 -0.75 4.13 4.30 2qbgH1 VAL 37 HB -0.10 0.01 -0.12 -0.04 2.12 1.87 2qbgH1 VAL 37 HG13 -0.35 0.01 -0.04 -0.04 0.97 0.55 2qbgH1 VAL 37 HG23 -0.09 0.02 -0.02 -0.04 0.95 0.82 2qbgH1 PRO 38 HA -0.08 -0.03 0.41 -0.51 4.44 4.23 2qbgH1 PRO 38 HB2 -0.06 -0.00 0.01 -0.04 2.28 2.18 2qbgH1 PRO 38 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 2qbgH1 PRO 38 HG2 -0.04 0.08 0.06 -0.04 2.03 2.09 2qbgH1 PRO 38 HG3 -0.05 0.06 0.04 -0.04 2.03 2.03 2qbgH1 PRO 38 HD2 -0.07 0.12 0.19 -0.04 3.68 3.89 2qbgH1 PRO 38 HD3 -0.07 0.18 0.18 -0.04 3.65 3.90 2qbgH1 ALA 39 H -0.07 0.04 0.20 -0.55 8.40 8.02 2qbgH1 ALA 39 HA -0.10 0.18 0.66 -0.75 4.34 4.32 2qbgH1 ALA 39 HB3 -0.05 0.02 0.15 -0.04 1.41 1.49 2qbgH1 THR 40 H -0.08 0.40 -0.15 -0.55 8.28 7.90 2qbgH1 THR 40 HA -0.04 0.27 0.85 -0.75 4.39 4.72 2qbgH1 THR 40 HB -0.05 -0.02 0.21 -0.04 4.32 4.42 2qbgH1 THR 40 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 2qbgH1 LYS 41 H -0.04 0.32 -0.27 -0.55 8.42 7.89 2qbgH1 LYS 41 HA -0.03 0.10 0.29 -0.75 4.32 3.93 2qbgH1 LYS 41 HB2 -0.04 -0.22 0.21 -0.04 1.87 1.78 2qbgH1 LYS 41 HB3 -0.02 0.08 0.06 -0.04 1.79 1.87 2qbgH1 LYS 41 HG2 -0.03 -0.10 -0.43 -0.04 1.46 0.86 2qbgH1 LYS 41 HG3 -0.02 0.08 -0.05 -0.04 1.46 1.42 2qbgH1 LYS 41 HD2 -0.02 0.04 0.02 -0.04 1.69 1.70 2qbgH1 LYS 41 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 2qbgH1 LYS 41 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 2qbgH1 LYS 41 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 2qbgH1 LYS 42 H -0.06 0.20 0.34 -0.55 8.42 8.35 2qbgH1 LYS 42 HA -0.10 0.03 0.41 -0.75 4.32 3.90 2qbgH1 LYS 42 HB2 -0.07 0.01 0.23 -0.04 1.87 2.00 2qbgH1 LYS 42 HB3 -0.10 0.03 0.13 -0.04 1.79 1.81 2qbgH1 LYS 42 HG2 -0.12 -0.01 0.10 -0.04 1.46 1.39 2qbgH1 LYS 42 HG3 -0.09 0.03 0.05 -0.04 1.46 1.41 2qbgH1 LYS 42 HD2 -0.19 0.01 -0.20 -0.04 1.69 1.27 2qbgH1 LYS 42 HD3 -0.35 -0.06 -0.03 -0.04 1.68 1.20 2qbgH1 LYS 42 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 2qbgH1 LYS 42 HE3 -0.22 0.01 -0.02 -0.04 2.99 2.73 2qbgH1 ASN 43 H -0.09 0.44 -0.35 -0.55 8.53 7.99 2qbgH1 ASN 43 HA -0.15 0.11 0.48 -0.75 4.76 4.45 2qbgH1 ASN 43 HB2 -0.08 0.03 0.07 -0.04 2.88 2.86 2qbgH1 ASN 43 HB3 -0.09 -0.21 0.00 -0.04 2.79 2.46 2qbgH1 ASN 43 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 2qbgH1 ASN 43 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.68 2qbgH1 ILE 44 H -0.06 0.19 -0.49 -0.55 8.25 7.34 2qbgH1 ILE 44 HA -0.02 0.13 0.46 -0.75 4.18 4.01 2qbgH1 ILE 44 HB -0.01 0.02 0.10 -0.04 1.89 1.96 2qbgH1 ILE 44 HG12 -0.01 0.24 -0.05 -0.04 1.49 1.63 2qbgH1 ILE 44 HG13 0.03 -0.07 -0.34 -0.04 1.21 0.78 2qbgH1 ILE 44 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.71 2qbgH1 ILE 44 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.81 2qbgH1 GLU 45 H -0.04 0.37 -0.68 -0.55 8.60 7.70 2qbgH1 GLU 45 HA 0.06 0.01 0.47 -0.75 4.29 4.07 2qbgH1 GLU 45 HB2 -0.18 0.39 0.24 -0.04 2.09 2.50 2qbgH1 GLU 45 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2qbgH1 GLU 45 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.21 2qbgH1 GLU 45 HG3 -0.05 0.04 -0.19 -0.04 2.34 2.10 2qbgH1 PHE 46 H 0.05 0.31 -0.03 -0.55 8.34 8.12 2qbgH1 PHE 46 HA 0.04 0.04 0.35 -0.75 4.62 4.30 2qbgH1 PHE 46 HB2 0.13 0.10 0.08 -0.04 3.15 3.42 2qbgH1 PHE 46 HB3 0.07 0.02 0.14 -0.04 3.06 3.25 2qbgH1 PHE 46 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.23 2qbgH1 PHE 46 HE2 0.02 -0.00 -0.00 -0.04 7.38 7.35 2qbgH1 PHE 46 HZ 0.01 -0.00 0.01 -0.04 7.32 7.30 2qbgH1 PHE 47 H 0.30 0.02 -1.51 -0.55 8.34 6.59 2qbgH1 PHE 47 HA 0.06 0.24 0.91 -0.75 4.62 5.07 2qbgH1 PHE 47 HB2 0.04 -0.03 0.03 -0.04 3.15 3.15 2qbgH1 PHE 47 HB3 0.02 0.01 0.03 -0.04 3.06 3.08 2qbgH1 PHE 47 HD2 0.04 -0.03 -0.16 -0.04 7.28 7.10 2qbgH1 PHE 47 HE2 0.02 0.00 -0.07 -0.04 7.38 7.29 2qbgH1 PHE 47 HZ 0.00 0.00 -0.07 -0.04 7.32 7.22 2qbgH1 GLU 48 H 0.20 0.72 0.27 -0.55 8.60 9.24 2qbgH1 GLU 48 HA 0.09 0.07 0.42 -0.75 4.29 4.13 2qbgH1 GLU 48 HB2 0.08 0.10 0.22 -0.04 2.09 2.45 2qbgH1 GLU 48 HB3 0.06 -0.01 0.06 -0.04 1.99 2.06 2qbgH1 GLU 48 HG2 0.05 -0.00 0.05 -0.04 2.34 2.40 2qbgH1 GLU 48 HG3 0.04 -0.01 -0.00 -0.04 2.34 2.32 2qbgH1 ALA 49 H 0.10 0.47 -0.02 -0.55 8.40 8.40 2qbgH1 ALA 49 HA 0.04 0.04 0.40 -0.75 4.34 4.07 2qbgH1 ALA 49 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2qbgH1 ARG 50 H 0.04 0.29 -0.56 -0.55 8.46 7.67 2qbgH1 ARG 50 HA -0.03 -0.00 0.60 -0.75 4.34 4.16 2qbgH1 ARG 50 HB2 -0.06 0.18 -0.01 -0.04 1.90 1.96 2qbgH1 ARG 50 HB3 -0.13 0.03 0.03 -0.04 1.80 1.69 2qbgH1 ARG 50 HG2 -0.12 0.09 0.08 -0.04 1.67 1.68 2qbgH1 ARG 50 HG3 -0.08 -0.09 0.09 -0.04 1.67 1.54 2qbgH1 ARG 50 HD2 -0.09 -0.01 -0.01 -0.04 3.22 3.08 2qbgH1 ARG 50 HD3 -0.03 -0.05 -0.10 -0.04 3.22 2.99 2qbgH1 ARG 51 H 0.01 0.41 -0.23 -0.55 8.46 8.10 2qbgH1 ARG 51 HA -0.02 0.07 0.58 -0.75 4.34 4.21 2qbgH1 ARG 51 HB2 0.04 0.07 0.22 -0.04 1.90 2.18 2qbgH1 ARG 51 HB3 0.02 -0.04 0.08 -0.04 1.80 1.83 2qbgH1 ARG 51 HG2 0.01 0.00 0.07 -0.04 1.67 1.71 2qbgH1 ARG 51 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.64 2qbgH1 ARG 51 HD2 0.06 -0.06 0.05 -0.04 3.22 3.23 2qbgH1 ARG 51 HD3 0.12 0.33 0.09 -0.04 3.22 3.71 2qbgH1 ALA 52 H 0.01 0.22 -0.43 -0.55 8.40 7.64 2qbgH1 ALA 52 HA 0.00 0.20 0.78 -0.75 4.34 4.56 2qbgH1 ALA 52 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 2qbgH1 GLU 53 H -0.01 0.04 -0.24 -0.55 8.60 7.85 2qbgH1 GLU 53 HA -0.01 0.14 0.78 -0.75 4.29 4.44 2qbgH1 GLU 53 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 2qbgH1 GLU 53 HB3 -0.01 0.05 0.33 -0.04 1.99 2.31 2qbgH1 GLU 53 HG2 -0.02 -0.09 0.01 -0.04 2.34 2.19 2qbgH1 GLU 53 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 2qbgH1 LEU 54 H -0.03 0.59 0.10 -0.55 8.37 8.48 2qbgH1 LEU 54 HA -0.03 0.00 0.55 -0.75 4.35 4.12 2qbgH1 LEU 54 HB2 -0.04 0.15 0.20 -0.04 1.64 1.91 2qbgH1 LEU 54 HB3 -0.03 -0.02 0.02 -0.04 1.64 1.57 2qbgH1 LEU 54 HG -0.06 -0.07 0.15 -0.04 1.64 1.63 2qbgH1 LEU 54 HD13 -0.09 0.04 0.02 -0.04 0.93 0.87 2qbgH1 LEU 54 HD23 -0.05 -0.02 0.05 -0.04 0.89 0.84 2qbgH1 GLU 55 H -0.01 0.22 -0.35 -0.55 8.60 7.90 2qbgH1 GLU 55 HA -0.01 0.10 0.42 -0.75 4.29 4.05 2qbgH1 GLU 55 HB2 -0.01 0.12 0.06 -0.04 2.09 2.22 2qbgH1 GLU 55 HB3 -0.00 0.04 0.08 -0.04 1.99 2.07 2qbgH1 GLU 55 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 2qbgH1 GLU 55 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 2qbgH1 ALA 56 H -0.01 0.12 -1.32 -0.55 8.40 6.64 2qbgH1 ALA 56 HA -0.01 0.19 0.74 -0.75 4.34 4.51 2qbgH1 ALA 56 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2qbgH1 LYS 57 H -0.01 0.69 0.21 -0.55 8.42 8.75 2qbgH1 LYS 57 HA -0.02 0.06 0.43 -0.75 4.32 4.04 2qbgH1 LYS 57 HB2 -0.02 0.02 0.18 -0.04 1.87 2.01 2qbgH1 LYS 57 HB3 -0.02 0.16 0.31 -0.04 1.79 2.21 2qbgH1 LYS 57 HG2 -0.02 0.02 0.03 -0.04 1.46 1.44 2qbgH1 LYS 57 HG3 -0.02 -0.01 -0.14 -0.04 1.46 1.25 2qbgH1 LYS 57 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.55 2qbgH1 LYS 57 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2qbgH1 LYS 57 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 2qbgH1 LYS 57 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2qbgH1 LEU 58 H -0.02 0.31 0.12 -0.55 8.37 8.23 2qbgH1 LEU 58 HA -0.01 0.01 0.44 -0.75 4.35 4.04 2qbgH1 LEU 58 HB2 -0.01 0.29 0.20 -0.04 1.64 2.08 2qbgH1 LEU 58 HB3 0.00 0.00 0.01 -0.04 1.64 1.61 2qbgH1 LEU 58 HG -0.01 -0.04 0.07 -0.04 1.64 1.61 2qbgH1 LEU 58 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 2qbgH1 LEU 58 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2qbgH1 ALA 59 H -0.01 0.02 -1.03 -0.55 8.40 6.83 2qbgH1 ALA 59 HA -0.01 0.04 0.32 -0.75 4.34 3.94 2qbgH1 ALA 59 HB3 -0.01 0.05 -0.30 -0.04 1.41 1.10 2qbgH1 GLU 60 H -0.03 0.57 -0.16 -0.55 8.60 8.44 2qbgH1 GLU 60 HA -0.06 0.16 0.88 -0.75 4.29 4.52 2qbgH1 GLU 60 HB2 -0.03 0.06 -0.00 -0.04 2.09 2.08 2qbgH1 GLU 60 HB3 -0.03 0.04 0.07 -0.04 1.99 2.03 2qbgH1 GLU 60 HG2 -0.03 0.03 0.04 -0.04 2.34 2.34 2qbgH1 GLU 60 HG3 -0.04 -0.06 0.12 -0.04 2.34 2.32 2qbgH1 VAL 61 H -0.05 0.25 -0.29 -0.55 8.24 7.60 2qbgH1 VAL 61 HA -0.04 0.07 0.46 -0.75 4.13 3.86 2qbgH1 VAL 61 HB -0.02 0.05 0.10 -0.04 2.12 2.21 2qbgH1 VAL 61 HG13 -0.02 0.11 -0.08 -0.04 0.97 0.93 2qbgH1 VAL 61 HG23 -0.02 -0.01 0.08 -0.04 0.95 0.95 2qbgH1 LEU 62 H -0.15 0.19 -0.71 -0.55 8.37 7.15 2qbgH1 LEU 62 HA -0.29 0.09 0.53 -0.75 4.35 3.92 2qbgH1 LEU 62 HB2 -0.94 -0.12 0.10 -0.04 1.64 0.64 2qbgH1 LEU 62 HB3 -0.66 0.11 0.01 -0.04 1.64 1.05 2qbgH1 LEU 62 HG -0.20 -0.10 -0.28 -0.04 1.64 1.02 2qbgH1 LEU 62 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.71 2qbgH1 LEU 62 HD23 -0.12 0.06 -0.06 -0.04 0.89 0.73 2qbgH1 ALA 63 H -0.09 0.67 -0.56 -0.55 8.40 7.87 2qbgH1 ALA 63 HA -0.06 0.01 0.33 -0.75 4.34 3.86 2qbgH1 ALA 63 HB3 -0.04 0.05 0.11 -0.04 1.41 1.49 2qbgH1 ALA 64 H -0.05 0.18 -0.18 -0.55 8.40 7.81 2qbgH1 ALA 64 HA -0.03 0.05 0.37 -0.75 4.34 3.98 2qbgH1 ALA 64 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2qbgH1 ALA 65 H -0.06 0.18 -0.16 -0.55 8.40 7.81 2qbgH1 ALA 65 HA -0.01 -0.04 0.38 -0.75 4.34 3.93 2qbgH1 ALA 65 HB3 -0.06 0.01 0.13 -0.04 1.41 1.44 2qbgH1 ASN 66 H -0.08 0.49 -0.16 -0.55 8.53 8.24 2qbgH1 ASN 66 HA -0.06 -0.01 0.37 -0.75 4.76 4.30 2qbgH1 ASN 66 HB2 -0.04 0.10 0.04 -0.04 2.88 2.94 2qbgH1 ASN 66 HB3 -0.04 -0.02 0.05 -0.04 2.79 2.74 2qbgH1 ASN 66 HD21 -0.10 -0.11 -0.32 -0.04 7.03 6.45 2qbgH1 ASN 66 HD22 -0.06 0.09 -0.01 -0.04 7.74 7.72 2qbgH1 ALA 67 H -0.03 0.42 -0.21 -0.55 8.40 8.03 2qbgH1 ALA 67 HA -0.01 0.08 0.62 -0.75 4.34 4.28 2qbgH1 ALA 67 HB3 -0.01 0.01 0.09 -0.04 1.41 1.47 2qbgH1 ARG 68 H -0.01 0.54 0.02 -0.55 8.46 8.47 2qbgH1 ARG 68 HA 0.01 -0.03 0.35 -0.75 4.34 3.91 2qbgH1 ARG 68 HB2 0.02 0.14 0.23 -0.04 1.90 2.24 2qbgH1 ARG 68 HB3 0.04 -0.01 -0.03 -0.04 1.80 1.76 2qbgH1 ARG 68 HG2 -0.00 0.34 -0.31 -0.04 1.67 1.65 2qbgH1 ARG 68 HG3 0.02 -0.11 -0.11 -0.04 1.67 1.43 2qbgH1 ARG 68 HD2 0.00 -0.05 -0.07 -0.04 3.22 3.06 2qbgH1 ARG 68 HD3 0.01 0.01 -0.04 -0.04 3.22 3.16 2qbgH1 ALA 69 H 0.01 0.33 -0.14 -0.55 8.40 8.07 2qbgH1 ALA 69 HA 0.08 -0.06 0.10 -0.75 4.34 3.70 2qbgH1 ALA 69 HB3 0.04 0.00 0.04 -0.04 1.41 1.45 2qbgH1 GLU 70 H 0.02 0.21 -0.44 -0.55 8.60 7.84 2qbgH1 GLU 70 HA 0.03 0.15 0.69 -0.75 4.29 4.41 2qbgH1 GLU 70 HB2 0.02 -0.03 0.01 -0.04 2.09 2.05 2qbgH1 GLU 70 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2qbgH1 GLU 70 HG2 0.01 -0.05 0.07 -0.04 2.34 2.34 2qbgH1 GLU 70 HG3 0.01 0.22 0.22 -0.04 2.34 2.75 2qbgH1 LYS 71 H 0.01 0.62 0.18 -0.55 8.42 8.69 2qbgH1 LYS 71 HA 0.01 0.01 0.47 -0.75 4.32 4.05 2qbgH1 LYS 71 HB2 0.01 0.11 0.11 -0.04 1.87 2.05 2qbgH1 LYS 71 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 2qbgH1 LYS 71 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 2qbgH1 LYS 71 HG3 0.00 -0.01 0.06 -0.04 1.46 1.48 2qbgH1 LYS 71 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 2qbgH1 LYS 71 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2qbgH1 LYS 71 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 2qbgH1 LYS 71 HE3 -0.00 0.00 0.01 -0.04 2.99 2.95 2qbgH1 ILE 72 H 0.02 0.67 -0.14 -0.55 8.25 8.25 2qbgH1 ILE 72 HA 0.01 0.06 0.49 -0.75 4.18 3.99 2qbgH1 ILE 72 HB 0.04 0.03 -0.05 -0.04 1.89 1.87 2qbgH1 ILE 72 HG12 0.00 -0.06 -0.03 -0.04 1.49 1.36 2qbgH1 ILE 72 HG13 0.02 0.15 0.10 -0.04 1.21 1.44 2qbgH1 ILE 72 HG23 0.01 0.00 0.05 -0.04 0.93 0.95 2qbgH1 ILE 72 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.72 2qbgH1 ASN 73 H 0.02 0.29 -0.97 -0.55 8.53 7.33 2qbgH1 ASN 73 HA 0.03 0.19 0.80 -0.75 4.76 5.03 2qbgH1 ASN 73 HB2 0.04 0.30 0.18 -0.04 2.88 3.36 2qbgH1 ASN 73 HB3 0.03 -0.10 0.06 -0.04 2.79 2.74 2qbgH1 ASN 73 HD21 0.06 -0.17 0.10 -0.04 7.03 6.98 2qbgH1 ASN 73 HD22 0.06 0.07 0.06 -0.04 7.74 7.89 2qbgH1 ALA 74 H 0.01 0.23 0.09 -0.55 8.40 8.19 2qbgH1 ALA 74 HA 0.01 0.01 0.41 -0.75 4.34 4.01 2qbgH1 ALA 74 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 2qbgH1 LEU 75 H 0.01 0.07 -0.45 -0.55 8.37 7.45 2qbgH1 LEU 75 HA 0.01 -0.01 0.56 -0.75 4.35 4.16 2qbgH1 LEU 75 HB2 0.01 0.12 -0.08 -0.04 1.64 1.65 2qbgH1 LEU 75 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 2qbgH1 LEU 75 HG 0.01 0.06 -0.20 -0.04 1.64 1.48 2qbgH1 LEU 75 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 2qbgH1 LEU 75 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.80 2qbgH1 GLU 76 H 0.01 0.05 0.18 -0.55 8.60 8.29 2qbgH1 GLU 76 HA 0.01 0.13 0.43 -0.75 4.29 4.11 2qbgH1 GLU 76 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 2qbgH1 GLU 76 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 2qbgH1 GLU 76 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 2qbgH1 GLU 76 HG3 0.00 -0.00 0.16 -0.04 2.34 2.46 2qbgH1 THR 77 H 0.01 0.10 -0.03 -0.55 8.28 7.81 2qbgH1 THR 77 HA 0.02 0.40 0.59 -0.75 4.39 4.64 2qbgH1 THR 77 HB 0.01 -0.18 -0.05 -0.04 4.32 4.06 2qbgH1 THR 77 HG23 0.00 -0.05 -0.29 -0.04 1.22 0.85 2qbgH1 VAL 78 H 0.02 0.27 0.41 -0.55 8.24 8.39 2qbgH1 VAL 78 HA 0.01 0.16 0.90 -0.75 4.13 4.45 2qbgH1 VAL 78 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 2qbgH1 VAL 78 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2qbgH1 VAL 78 HG23 0.02 0.07 -0.16 -0.04 0.95 0.84 2qbgH1 THR 79 H 0.01 0.23 0.13 -0.55 8.28 8.10 2qbgH1 THR 79 HA 0.01 0.44 1.07 -0.75 4.39 5.16 2qbgH1 THR 79 HB 0.01 0.06 -0.04 -0.04 4.32 4.30 2qbgH1 THR 79 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 2qbgH1 ILE 80 H 0.02 0.24 0.16 -0.55 8.25 8.12 2qbgH1 ILE 80 HA 0.01 0.19 0.87 -0.75 4.18 4.51 2qbgH1 ILE 80 HB 0.03 0.04 0.01 -0.04 1.89 1.92 2qbgH1 ILE 80 HG12 0.03 0.01 -0.19 -0.04 1.49 1.30 2qbgH1 ILE 80 HG13 0.03 -0.07 -0.31 -0.04 1.21 0.81 2qbgH1 ILE 80 HG23 0.01 -0.00 0.02 -0.04 0.93 0.92 2qbgH1 ILE 80 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 2qbgH1 ALA 81 H 0.02 0.18 0.17 -0.55 8.40 8.22 2qbgH1 ALA 81 HA 0.02 0.39 0.85 -0.75 4.34 4.85 2qbgH1 ALA 81 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.34 2qbgH1 SER 82 H 0.04 0.36 -0.11 -0.55 8.46 8.20 2qbgH1 SER 82 HA 0.04 0.01 0.53 -0.75 4.49 4.32 2qbgH1 SER 82 HB2 0.05 0.08 -0.38 -0.04 3.95 3.66 2qbgH1 SER 82 HB3 0.06 0.04 -0.16 -0.04 3.93 3.83 2qbgH1 LYS 83 H 0.06 0.14 0.12 -0.55 8.42 8.18 2qbgH1 LYS 83 HA 0.10 -0.02 0.44 -0.75 4.32 4.08 2qbgH1 LYS 83 HB2 0.04 -0.06 0.13 -0.04 1.87 1.94 2qbgH1 LYS 83 HB3 0.03 0.05 -0.01 -0.04 1.79 1.82 2qbgH1 LYS 83 HG2 -0.12 0.05 0.04 -0.04 1.46 1.39 2qbgH1 LYS 83 HG3 -0.01 0.06 0.08 -0.04 1.46 1.55 2qbgH1 LYS 83 HD2 0.01 -0.12 0.13 -0.04 1.69 1.67 2qbgH1 LYS 83 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 2qbgH1 LYS 83 HE2 -0.01 0.03 0.01 -0.04 2.99 2.99 2qbgH1 LYS 83 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2qbgH1 ALA 84 H 0.20 0.21 0.19 -0.55 8.40 8.45 2qbgH1 ALA 84 HA 0.04 0.29 0.90 -0.75 4.34 4.82 2qbgH1 ALA 84 HB3 0.03 0.00 -0.16 -0.04 1.41 1.24 2qbgH1 GLY 85 H -0.61 0.18 0.19 -0.55 8.43 7.64 2qbgH1 GLY 85 HA2 0.15 0.17 0.80 -0.51 4.01 4.61 2qbgH1 GLY 85 HA3 -0.05 -0.02 0.33 -0.51 4.01 3.76 2qbgH1 ASP 86 H -0.24 0.04 0.13 -0.55 8.40 7.78 2qbgH1 ASP 86 HA -0.06 0.21 0.58 -0.75 4.63 4.61 2qbgH1 ASP 86 HB2 -0.14 -0.03 0.20 -0.04 2.71 2.70 2qbgH1 ASP 86 HB3 -0.07 -0.12 0.22 -0.04 2.70 2.69 2qbgH1 GLU 87 H -0.04 0.15 0.15 -0.55 8.60 8.31 2qbgH1 GLU 87 HA -0.01 0.13 0.36 -0.75 4.29 4.02 2qbgH1 GLU 87 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.02 2qbgH1 GLU 87 HB3 -0.01 0.05 0.11 -0.04 1.99 2.10 2qbgH1 GLU 87 HG2 -0.01 0.06 0.06 -0.04 2.34 2.40 2qbgH1 GLU 87 HG3 -0.02 -0.01 0.15 -0.04 2.34 2.41 2qbgH1 GLY 88 H -0.04 -0.20 -0.32 -0.55 8.43 7.32 2qbgH1 GLY 88 HA2 -0.01 0.15 0.29 -0.51 4.01 3.94 2qbgH1 GLY 88 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2qbgH1 LYS 89 H -0.08 -0.15 -0.05 -0.55 8.42 7.59 2qbgH1 LYS 89 HA -0.05 0.56 0.94 -0.75 4.32 5.02 2qbgH1 LYS 89 HB2 -0.16 -0.26 0.17 -0.04 1.87 1.57 2qbgH1 LYS 89 HB3 -0.16 0.16 -0.03 -0.04 1.79 1.72 2qbgH1 LYS 89 HG2 -0.07 0.02 0.03 -0.04 1.46 1.39 2qbgH1 LYS 89 HG3 -0.05 0.19 0.03 -0.04 1.46 1.59 2qbgH1 LYS 89 HD2 -0.04 -0.07 -0.19 -0.04 1.69 1.35 2qbgH1 LYS 89 HD3 -0.06 -0.21 0.06 -0.04 1.68 1.43 2qbgH1 LYS 89 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2qbgH1 LYS 89 HE3 -0.03 0.09 -0.02 -0.04 2.99 2.99 2qbgH1 LEU 90 H -0.03 0.57 0.01 -0.55 8.37 8.38 2qbgH1 LEU 90 HA 0.04 0.26 0.78 -0.75 4.35 4.68 2qbgH1 LEU 90 HB2 0.04 0.14 0.03 -0.04 1.64 1.80 2qbgH1 LEU 90 HB3 0.09 -0.15 -0.20 -0.04 1.64 1.34 2qbgH1 LEU 90 HG 0.06 0.04 -0.36 -0.04 1.64 1.34 2qbgH1 LEU 90 HD13 0.04 -0.07 -0.74 -0.04 0.93 0.12 2qbgH1 LEU 90 HD23 0.06 0.12 -0.10 -0.04 0.89 0.92 2qbgH1 PHE 91 H 0.38 0.16 0.07 -0.55 8.34 8.40 2qbgH1 PHE 91 HA 0.01 0.03 0.34 -0.75 4.62 4.24 2qbgH1 PHE 91 HB2 0.00 -0.12 0.12 -0.04 3.15 3.12 2qbgH1 PHE 91 HB3 0.00 0.03 0.03 -0.04 3.06 3.08 2qbgH1 PHE 91 HD2 0.01 0.11 -0.03 -0.04 7.28 7.32 2qbgH1 PHE 91 HE2 0.00 -0.02 -0.23 -0.04 7.38 7.09 2qbgH1 PHE 91 HZ 0.00 0.06 -0.06 -0.04 7.32 7.28 2qbgH1 GLY 92 H 0.20 -0.04 -0.12 -0.55 8.43 7.92 2qbgH1 GLY 92 HA2 0.07 0.11 0.48 -0.51 4.01 4.16 2qbgH1 GLY 92 HA3 0.07 -0.10 0.36 -0.51 4.01 3.83 2qbgH1 SER 93 H 0.04 0.12 0.07 -0.55 8.46 8.15 2qbgH1 SER 93 HA 0.03 0.18 0.29 -0.75 4.49 4.24 2qbgH1 SER 93 HB2 0.01 0.30 0.01 -0.04 3.95 4.23 2qbgH1 SER 93 HB3 0.02 0.14 -0.37 -0.04 3.93 3.69 2qbgH1 ILE 94 H 0.02 0.34 0.12 -0.55 8.25 8.18 2qbgH1 ILE 94 HA 0.02 0.00 0.66 -0.75 4.18 4.11 2qbgH1 ILE 94 HB 0.03 0.05 0.15 -0.04 1.89 2.09 2qbgH1 ILE 94 HG12 0.04 0.01 -0.08 -0.04 1.49 1.41 2qbgH1 ILE 94 HG13 0.03 -0.03 -0.01 -0.04 1.21 1.16 2qbgH1 ILE 94 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.71 2qbgH1 ILE 94 HD13 0.04 0.03 -0.18 -0.04 0.88 0.73 2qbgH1 GLY 95 H 0.02 0.12 0.17 -0.55 8.43 8.20 2qbgH1 GLY 95 HA2 0.02 0.25 0.60 -0.51 4.01 4.36 2qbgH1 GLY 95 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2qbgH1 THR 96 H 0.03 0.20 0.12 -0.55 8.28 8.08 2qbgH1 THR 96 HA 0.04 0.11 0.29 -0.75 4.39 4.08 2qbgH1 THR 96 HB 0.07 0.01 0.01 -0.04 4.32 4.36 2qbgH1 THR 96 HG23 0.05 0.03 0.07 -0.04 1.22 1.33 2qbgH1 ARG 97 H 0.02 0.10 -0.17 -0.55 8.46 7.86 2qbgH1 ARG 97 HA -0.00 0.04 0.40 -0.75 4.34 4.02 2qbgH1 ARG 97 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 2qbgH1 ARG 97 HB3 0.01 0.03 0.11 -0.04 1.80 1.91 2qbgH1 ARG 97 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 2qbgH1 ARG 97 HG3 0.01 0.08 0.01 -0.04 1.67 1.72 2qbgH1 ARG 97 HD2 0.01 -0.22 -0.24 -0.04 3.22 2.74 2qbgH1 ARG 97 HD3 0.01 0.06 0.02 -0.04 3.22 3.27 2qbgH1 ASP 98 H 0.01 0.25 -0.20 -0.55 8.40 7.92 2qbgH1 ASP 98 HA 0.01 0.02 0.46 -0.75 4.63 4.36 2qbgH1 ASP 98 HB2 0.02 0.11 -0.01 -0.04 2.71 2.79 2qbgH1 ASP 98 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 2qbgH1 ILE 99 H 0.02 0.37 -0.21 -0.55 8.25 7.88 2qbgH1 ILE 99 HA 0.02 0.04 0.35 -0.75 4.18 3.83 2qbgH1 ILE 99 HB 0.03 0.02 -0.07 -0.04 1.89 1.83 2qbgH1 ILE 99 HG12 0.03 0.01 -0.15 -0.04 1.49 1.35 2qbgH1 ILE 99 HG13 0.02 0.04 -0.20 -0.04 1.21 1.03 2qbgH1 ILE 99 HG23 0.04 0.00 0.01 -0.04 0.93 0.94 2qbgH1 ILE 99 HD13 0.04 -0.02 -0.23 -0.04 0.88 0.62 2qbgH1 ALA 100 H -0.01 0.13 -0.84 -0.55 8.40 7.14 2qbgH1 ALA 100 HA -0.06 0.27 0.85 -0.75 4.34 4.64 2qbgH1 ALA 100 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.33 2qbgH1 ASP 101 H -0.02 0.48 0.27 -0.55 8.40 8.58 2qbgH1 ASP 101 HA -0.02 0.04 0.35 -0.75 4.63 4.24 2qbgH1 ASP 101 HB2 -0.01 0.08 0.18 -0.04 2.71 2.92 2qbgH1 ASP 101 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.63 2qbgH1 ALA 102 H -0.01 0.28 -0.25 -0.55 8.40 7.87 2qbgH1 ALA 102 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 2qbgH1 ALA 102 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2qbgH1 VAL 103 H -0.01 0.19 -0.21 -0.55 8.24 7.66 2qbgH1 VAL 103 HA -0.01 -0.07 0.35 -0.75 4.13 3.64 2qbgH1 VAL 103 HB -0.01 -0.01 0.09 -0.04 2.12 2.15 2qbgH1 VAL 103 HG13 -0.05 0.06 -0.08 -0.04 0.97 0.87 2qbgH1 VAL 103 HG23 -0.01 -0.03 0.07 -0.04 0.95 0.94 2qbgH1 THR 104 H -0.02 0.21 -1.10 -0.55 8.28 6.81 2qbgH1 THR 104 HA -0.03 0.54 0.39 -0.75 4.39 4.53 2qbgH1 THR 104 HB -0.02 0.09 0.09 -0.04 4.32 4.43 2qbgH1 THR 104 HG23 -0.03 -0.10 -0.09 -0.04 1.22 0.97 2qbgH1 ALA 105 H -0.01 0.51 0.16 -0.55 8.40 8.51 2qbgH1 ALA 105 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 2qbgH1 ALA 105 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 2qbgH1 ALA 106 H -0.01 0.34 -0.18 -0.55 8.40 8.00 2qbgH1 ALA 106 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 2qbgH1 ALA 106 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 2qbgH1 GLY 107 H -0.01 0.32 -1.16 -0.55 8.43 7.03 2qbgH1 GLY 107 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2qbgH1 GLY 107 HA3 -0.01 0.03 0.68 -0.51 4.01 4.20 2qbgH1 VAL 108 H -0.01 0.12 -0.07 -0.55 8.24 7.72 2qbgH1 VAL 108 HA -0.02 -0.13 0.34 -0.75 4.13 3.56 2qbgH1 VAL 108 HB -0.02 0.19 0.06 -0.04 2.12 2.31 2qbgH1 VAL 108 HG13 -0.02 -0.05 -0.10 -0.04 0.97 0.76 2qbgH1 VAL 108 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.88 2qbgH1 GLU 109 H -0.03 0.01 0.21 -0.55 8.60 8.26 2qbgH1 GLU 109 HA -0.04 0.11 0.35 -0.75 4.29 3.96 2qbgH1 GLU 109 HB2 -0.03 0.07 0.15 -0.04 2.09 2.25 2qbgH1 GLU 109 HB3 -0.03 -0.19 0.17 -0.04 1.99 1.90 2qbgH1 GLU 109 HG2 -0.03 -0.05 -0.03 -0.04 2.34 2.20 2qbgH1 GLU 109 HG3 -0.05 -0.06 -0.30 -0.04 2.34 1.89 2qbgH1 VAL 110 H -0.06 -0.03 -0.08 -0.55 8.24 7.53 2qbgH1 VAL 110 HA -0.15 -0.09 0.29 -0.75 4.13 3.42 2qbgH1 VAL 110 HB -0.08 -0.10 -0.06 -0.04 2.12 1.83 2qbgH1 VAL 110 HG13 -0.09 0.04 -0.44 -0.04 0.97 0.44 2qbgH1 VAL 110 HG23 -0.34 -0.01 -0.10 -0.04 0.95 0.46 2qbgH1 ALA 111 H -0.15 -0.04 -0.10 -0.55 8.40 7.57 2qbgH1 ALA 111 HA -0.15 0.16 0.49 -0.75 4.34 4.08 2qbgH1 ALA 111 HB3 -0.06 -0.01 0.00 -0.04 1.41 1.30 2qbgH1 LYS 112 H -0.07 0.07 0.09 -0.55 8.42 7.96 2qbgH1 LYS 112 HA 0.01 0.08 0.53 -0.75 4.32 4.20 2qbgH1 LYS 112 HB2 0.15 -0.03 0.02 -0.04 1.87 1.97 2qbgH1 LYS 112 HB3 0.01 0.05 -0.06 -0.04 1.79 1.75 2qbgH1 LYS 112 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.31 2qbgH1 LYS 112 HG3 0.04 0.03 0.04 -0.04 1.46 1.53 2qbgH1 LYS 112 HD2 0.09 0.10 -0.38 -0.04 1.69 1.46 2qbgH1 LYS 112 HD3 0.08 -0.05 -0.08 -0.04 1.68 1.60 2qbgH1 LYS 112 HE2 0.03 -0.11 -0.01 -0.04 2.99 2.86 2qbgH1 LYS 112 HE3 0.04 0.03 -0.03 -0.04 2.99 2.98 2qbgH1 SER 113 H 0.77 -0.06 0.11 -0.55 8.46 8.73 2qbgH1 SER 113 HA 0.14 0.08 0.46 -0.75 4.49 4.42 2qbgH1 SER 113 HB2 0.15 0.11 0.02 -0.04 3.95 4.19 2qbgH1 SER 113 HB3 0.41 -0.02 -0.26 -0.04 3.93 4.03 2qbgH1 GLU 114 H -0.12 0.15 0.10 -0.55 8.60 8.18 2qbgH1 GLU 114 HA -0.14 0.26 0.95 -0.75 4.29 4.60 2qbgH1 GLU 114 HB2 -0.36 0.19 0.10 -0.04 2.09 1.98 2qbgH1 GLU 114 HB3 -0.19 0.04 0.20 -0.04 1.99 1.99 2qbgH1 GLU 114 HG2 -0.05 0.02 -0.07 -0.04 2.34 2.20 2qbgH1 GLU 114 HG3 -0.01 -0.17 -0.27 -0.04 2.34 1.85 2qbgH1 VAL 115 H -0.27 -0.14 -0.04 -0.55 8.24 7.24 2qbgH1 VAL 115 HA -0.51 -0.04 0.49 -0.75 4.13 3.31 2qbgH1 VAL 115 HB 0.43 -0.02 0.14 -0.04 2.12 2.63 2qbgH1 VAL 115 HG13 0.06 0.01 -0.07 -0.04 0.97 0.92 2qbgH1 VAL 115 HG23 0.11 -0.09 0.13 -0.04 0.95 1.05 2qbgH1 ARG 116 H -0.06 0.26 0.18 -0.55 8.46 8.28 2qbgH1 ARG 116 HA -0.07 0.29 0.83 -0.75 4.34 4.64 2qbgH1 ARG 116 HB2 -0.05 -0.11 -0.01 -0.04 1.90 1.68 2qbgH1 ARG 116 HB3 -0.06 0.00 0.10 -0.04 1.80 1.80 2qbgH1 ARG 116 HG2 -0.07 0.18 -0.06 -0.04 1.67 1.68 2qbgH1 ARG 116 HG3 -0.04 -0.05 -0.04 -0.04 1.67 1.50 2qbgH1 ARG 116 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 2qbgH1 ARG 116 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 2qbgH1 LEU 117 H 0.00 -0.00 -0.15 -0.55 8.37 7.67 2qbgH1 LEU 117 HA -0.00 0.11 0.42 -0.75 4.35 4.12 2qbgH1 LEU 117 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 2qbgH1 LEU 117 HB3 0.02 -0.04 -0.02 -0.04 1.64 1.55 2qbgH1 LEU 117 HG -0.01 -0.36 -0.32 -0.04 1.64 0.90 2qbgH1 LEU 117 HD13 -0.01 0.03 0.09 -0.04 0.93 1.00 2qbgH1 LEU 117 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 2qbgH1 PRO 118 HA -0.02 0.10 0.39 -0.51 4.44 4.40 2qbgH1 PRO 118 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.25 2qbgH1 PRO 118 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 2qbgH1 PRO 118 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2qbgH1 PRO 118 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 2qbgH1 PRO 118 HD2 -0.01 0.11 0.23 -0.04 3.68 3.96 2qbgH1 PRO 118 HD3 -0.01 0.12 0.24 -0.04 3.65 3.96 2qbgH1 ASN 119 H -0.02 -0.01 -0.81 -0.55 8.53 7.15 2qbgH1 ASN 119 HA -0.01 0.04 0.27 -0.75 4.76 4.30 2qbgH1 ASN 119 HB2 -0.02 0.01 0.14 -0.04 2.88 2.97 2qbgH1 ASN 119 HB3 -0.02 0.24 -0.33 -0.04 2.79 2.64 2qbgH1 ASN 119 HD21 -0.05 -0.07 -0.10 -0.04 7.03 6.76 2qbgH1 ASN 119 HD22 -0.04 0.05 -0.17 -0.04 7.74 7.55 2qbgH1 GLY 120 H -0.01 0.18 0.03 -0.55 8.43 8.08 2qbgH1 GLY 120 HA2 -0.01 0.06 0.44 -0.51 4.01 4.00 2qbgH1 GLY 120 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 2qbgH1 VAL 121 H -0.05 0.36 0.19 -0.55 8.24 8.19 2qbgH1 VAL 121 HA -0.03 0.20 0.70 -0.75 4.13 4.24 2qbgH1 VAL 121 HB -0.11 -0.30 0.24 -0.04 2.12 1.90 2qbgH1 VAL 121 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 2qbgH1 VAL 121 HG23 -0.12 0.10 0.09 -0.04 0.95 0.98 2qbgH1 LEU 122 H -0.17 0.13 0.17 -0.55 8.37 7.96 2qbgH1 LEU 122 HA -0.05 0.13 0.38 -0.75 4.35 4.06 2qbgH1 LEU 122 HB2 0.00 0.20 0.29 -0.04 1.64 2.09 2qbgH1 LEU 122 HB3 0.04 -0.04 0.27 -0.04 1.64 1.86 2qbgH1 LEU 122 HG 0.03 -0.03 -0.02 -0.04 1.64 1.58 2qbgH1 LEU 122 HD13 0.04 0.01 0.02 -0.04 0.93 0.95 2qbgH1 LEU 122 HD23 -0.03 0.04 -0.26 -0.04 0.89 0.60 2qbgH1 ARG 123 H -0.04 0.02 -0.03 -0.55 8.46 7.85 2qbgH1 ARG 123 HA 0.00 0.31 0.61 -0.75 4.34 4.51 2qbgH1 ARG 123 HB2 -0.02 -0.09 0.05 -0.04 1.90 1.79 2qbgH1 ARG 123 HB3 -0.02 -0.04 0.08 -0.04 1.80 1.78 2qbgH1 ARG 123 HG2 -0.01 0.01 0.06 -0.04 1.67 1.68 2qbgH1 ARG 123 HG3 -0.00 0.25 0.01 -0.04 1.67 1.89 2qbgH1 ARG 123 HD2 -0.01 0.09 -0.03 -0.04 3.22 3.24 2qbgH1 ARG 123 HD3 -0.02 -0.17 -0.07 -0.04 3.22 2.91 2qbgH1 THR 124 H 0.06 0.02 -0.18 -0.55 8.28 7.63 2qbgH1 THR 124 HA 0.03 0.46 0.95 -0.75 4.39 5.07 2qbgH1 THR 124 HB 0.04 -0.04 -0.10 -0.04 4.32 4.18 2qbgH1 THR 124 HG23 0.19 -0.04 -0.07 -0.04 1.22 1.26 2qbgH1 THR 125 H 0.03 0.16 0.20 -0.55 8.28 8.12 2qbgH1 THR 125 HA 0.04 0.10 0.73 -0.75 4.39 4.51 2qbgH1 THR 125 HB -0.00 0.07 -0.34 -0.04 4.32 4.00 2qbgH1 THR 125 HG23 0.02 0.07 -0.24 -0.04 1.22 1.02 2qbgH1 GLY 126 H -0.08 0.55 0.40 -0.55 8.43 8.77 2qbgH1 GLY 126 HA2 -0.10 0.03 0.42 -0.51 4.01 3.85 2qbgH1 GLY 126 HA3 -0.16 0.21 0.90 -0.51 4.01 4.44 2qbgH1 GLU 127 H -0.13 0.10 0.16 -0.55 8.60 8.18 2qbgH1 GLU 127 HA -0.10 0.01 0.18 -0.75 4.29 3.63 2qbgH1 GLU 127 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.96 2qbgH1 GLU 127 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 2qbgH1 GLU 127 HG2 -0.03 -0.04 -0.35 -0.04 2.34 1.88 2qbgH1 GLU 127 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 2qbgH1 HIS 128 H 0.02 -0.01 -0.06 -0.55 8.41 7.82 2qbgH1 HIS 128 HA 0.00 0.08 0.73 -0.75 4.63 4.69 2qbgH1 HIS 128 HB2 0.01 0.23 0.23 -0.04 3.26 3.69 2qbgH1 HIS 128 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 2qbgH1 HIS 128 HD2 0.00 -0.04 0.10 -0.04 6.97 6.98 2qbgH1 HIS 128 HE1 0.00 0.17 -0.29 -0.04 7.75 7.59 2qbgH1 GLU 129 H 0.08 0.16 0.07 -0.55 8.60 8.36 2qbgH1 GLU 129 HA 0.04 -0.06 0.42 -0.75 4.29 3.94 2qbgH1 GLU 129 HB2 0.02 0.04 -0.08 -0.04 2.09 2.03 2qbgH1 GLU 129 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 2qbgH1 GLU 129 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 2qbgH1 GLU 129 HG3 0.05 -0.05 0.13 -0.04 2.34 2.43 2qbgH1 VAL 130 H 0.05 0.41 0.01 -0.55 8.24 8.16 2qbgH1 VAL 130 HA 0.04 0.06 0.84 -0.75 4.13 4.31 2qbgH1 VAL 130 HB 0.06 0.14 0.12 -0.04 2.12 2.40 2qbgH1 VAL 130 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 2qbgH1 VAL 130 HG23 0.05 0.03 -0.18 -0.04 0.95 0.81 2qbgH1 SER 131 H 0.05 0.13 0.15 -0.55 8.46 8.25 2qbgH1 SER 131 HA 0.10 0.50 1.04 -0.75 4.49 5.38 2qbgH1 SER 131 HB2 0.04 -0.06 -0.19 -0.04 3.95 3.70 2qbgH1 SER 131 HB3 0.02 -0.03 -0.14 -0.04 3.93 3.74 2qbgH1 PHE 132 H 0.21 0.30 0.12 -0.55 8.34 8.42 2qbgH1 PHE 132 HA 0.05 -0.03 0.82 -0.75 4.62 4.71 2qbgH1 PHE 132 HB2 0.03 0.09 -0.19 -0.04 3.15 3.05 2qbgH1 PHE 132 HB3 0.04 0.02 0.09 -0.04 3.06 3.17 2qbgH1 PHE 132 HD2 0.03 -0.02 -0.19 -0.04 7.28 7.05 2qbgH1 PHE 132 HE2 0.02 -0.15 0.02 -0.04 7.38 7.22 2qbgH1 PHE 132 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 2qbgH1 GLN 133 H -0.20 0.20 -0.04 -0.55 8.47 7.88 2qbgH1 GLN 133 HA 0.21 -0.03 0.82 -0.75 4.36 4.61 2qbgH1 GLN 133 HB2 0.18 0.21 -0.02 -0.04 2.15 2.48 2qbgH1 GLN 133 HB3 0.26 -0.12 0.01 -0.04 2.02 2.13 2qbgH1 GLN 133 HG2 -0.10 -0.07 0.03 -0.04 2.40 2.21 2qbgH1 GLN 133 HG3 -0.27 -0.05 0.13 -0.04 2.39 2.16 2qbgH1 GLN 133 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 2qbgH1 GLN 133 HE22 0.08 -0.07 -0.03 -0.04 7.69 7.64 2qbgH1 VAL 134 H 0.12 0.03 0.01 -0.55 8.24 7.86 2qbgH1 VAL 134 HA 0.26 -0.00 0.29 -0.75 4.13 3.92 2qbgH1 VAL 134 HB 0.07 -0.31 0.17 -0.04 2.12 2.01 2qbgH1 VAL 134 HG13 0.12 -0.01 -0.06 -0.04 0.97 0.98 2qbgH1 VAL 134 HG23 0.17 0.01 0.01 -0.04 0.95 1.10 2qbgH1 HIS 135 H 0.07 -0.07 0.05 -0.55 8.41 7.92 2qbgH1 HIS 135 HA -0.02 0.17 0.47 -0.75 4.63 4.49 2qbgH1 HIS 135 HB2 -0.05 -0.01 0.14 -0.04 3.26 3.29 2qbgH1 HIS 135 HB3 -0.11 -0.12 0.05 -0.04 3.20 2.98 2qbgH1 HIS 135 HD2 -0.06 -0.01 0.04 -0.04 6.97 6.90 2qbgH1 HIS 135 HE1 -0.02 0.06 -0.01 -0.04 7.75 7.74 2qbgH1 SER 136 H -0.99 0.11 0.13 -0.55 8.46 7.16 2qbgH1 SER 136 HA -0.15 0.16 0.38 -0.75 4.49 4.13 2qbgH1 SER 136 HB2 -0.16 -0.05 0.07 -0.04 3.95 3.77 2qbgH1 SER 136 HB3 -0.11 0.05 0.04 -0.04 3.93 3.87 2qbgH1 GLU 137 H -0.04 -0.05 -0.21 -0.55 8.60 7.76 2qbgH1 GLU 137 HA -0.10 0.28 0.80 -0.75 4.29 4.52 2qbgH1 GLU 137 HB2 -0.03 -0.06 -0.01 -0.04 2.09 1.94 2qbgH1 GLU 137 HB3 -0.09 0.02 0.10 -0.04 1.99 1.98 2qbgH1 GLU 137 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.26 2qbgH1 GLU 137 HG3 0.05 0.05 -0.02 -0.04 2.34 2.38 2qbgH1 VAL 138 H -0.24 0.07 -0.45 -0.55 8.24 7.07 2qbgH1 VAL 138 HA -0.62 0.25 0.83 -0.75 4.13 3.83 2qbgH1 VAL 138 HB -0.04 -0.46 0.11 -0.04 2.12 1.70 2qbgH1 VAL 138 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 2qbgH1 VAL 138 HG23 -0.10 -0.02 -0.25 -0.04 0.95 0.55 2qbgH1 PHE 139 H -0.23 0.33 0.15 -0.55 8.34 8.04 2qbgH1 PHE 139 HA 0.06 0.13 0.50 -0.75 4.62 4.56 2qbgH1 PHE 139 HB2 0.01 -0.03 -0.28 -0.04 3.15 2.81 2qbgH1 PHE 139 HB3 -0.01 0.02 -0.06 -0.04 3.06 2.97 2qbgH1 PHE 139 HD2 -0.00 0.03 -0.15 -0.04 7.28 7.12 2qbgH1 PHE 139 HE2 0.00 0.02 -0.08 -0.04 7.38 7.28 2qbgH1 PHE 139 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21 2qbgH1 ALA 140 H 0.21 0.23 0.06 -0.55 8.40 8.35 2qbgH1 ALA 140 HA 0.14 0.22 1.02 -0.75 4.34 4.97 2qbgH1 ALA 140 HB3 0.10 0.02 -0.03 -0.04 1.41 1.46 2qbgH1 LYS 141 H 0.09 0.22 0.07 -0.55 8.42 8.24 2qbgH1 LYS 141 HA 0.05 0.02 0.61 -0.75 4.32 4.25 2qbgH1 LYS 141 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 2qbgH1 LYS 141 HB3 0.02 0.00 -0.06 -0.04 1.79 1.71 2qbgH1 LYS 141 HG2 -0.03 0.01 -0.09 -0.04 1.46 1.32 2qbgH1 LYS 141 HG3 -0.01 -0.03 -0.17 -0.04 1.46 1.21 2qbgH1 LYS 141 HD2 0.03 -0.15 -0.41 -0.04 1.69 1.12 2qbgH1 LYS 141 HD3 -0.05 0.07 -0.13 -0.04 1.68 1.53 2qbgH1 LYS 141 HE2 -0.20 0.04 -0.12 -0.04 2.99 2.67 2qbgH1 LYS 141 HE3 -0.10 -0.02 -0.17 -0.04 2.99 2.66 2qbgH1 VAL 142 H 0.05 0.74 0.31 -0.55 8.24 8.79 2qbgH1 VAL 142 HA 0.03 0.14 0.94 -0.75 4.13 4.48 2qbgH1 VAL 142 HB 0.04 -0.06 0.08 -0.04 2.12 2.14 2qbgH1 VAL 142 HG13 0.03 -0.00 -0.03 -0.04 0.97 0.92 2qbgH1 VAL 142 HG23 0.05 0.11 -0.22 -0.04 0.95 0.85 2qbgH1 ILE 143 H 0.02 0.21 0.18 -0.55 8.25 8.12 2qbgH1 ILE 143 HA 0.04 -0.14 0.36 -0.75 4.18 3.69 2qbgH1 ILE 143 HB 0.01 0.03 -0.02 -0.04 1.89 1.87 2qbgH1 ILE 143 HG12 0.02 -0.07 0.06 -0.04 1.49 1.46 2qbgH1 ILE 143 HG13 0.02 0.10 0.21 -0.04 1.21 1.50 2qbgH1 ILE 143 HG23 0.02 -0.09 -0.15 -0.04 0.93 0.68 2qbgH1 ILE 143 HD13 0.01 0.02 0.02 -0.04 0.88 0.88 2qbgH1 VAL 144 H 0.06 0.25 -0.02 -0.55 8.24 7.98 2qbgH1 VAL 144 HA 0.03 -0.08 1.13 -0.75 4.13 4.46 2qbgH1 VAL 144 HB 0.09 -0.02 0.22 -0.04 2.12 2.37 2qbgH1 VAL 144 HG13 0.04 -0.04 -0.16 -0.04 0.97 0.77 2qbgH1 VAL 144 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2qbgH1 ASN 145 H 0.00 0.31 0.18 -0.55 8.53 8.48 2qbgH1 ASN 145 HA -0.08 0.10 0.20 -0.75 4.76 4.22 2qbgH1 ASN 145 HB2 -0.02 -0.05 -0.02 -0.04 2.88 2.75 2qbgH1 ASN 145 HB3 -0.02 0.02 -0.05 -0.04 2.79 2.70 2qbgH1 ASN 145 HD21 -0.04 -0.00 0.00 -0.04 7.03 6.95 2qbgH1 ASN 145 HD22 -0.03 0.02 -0.05 -0.04 7.74 7.64 2qbgH1 VAL 146 H -0.11 0.83 0.27 -0.55 8.24 8.68 2qbgH1 VAL 146 HA 0.02 0.13 0.82 -0.75 4.13 4.34 2qbgH1 VAL 146 HB 0.02 -0.28 0.32 -0.04 2.12 2.14 2qbgH1 VAL 146 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 2qbgH1 VAL 146 HG23 0.19 0.12 0.02 -0.04 0.95 1.24 2qbgH1 VAL 147 H 0.02 0.38 0.18 -0.55 8.24 8.26 2qbgH1 VAL 147 HA 0.00 0.06 0.75 -0.75 4.13 4.19 2qbgH1 VAL 147 HB 0.01 0.11 0.02 -0.04 2.12 2.22 2qbgH1 VAL 147 HG13 0.01 0.03 0.02 -0.04 0.97 0.98 2qbgH1 VAL 147 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.55 2qbgH1 ALA 148 H 0.02 0.10 0.10 -0.55 8.40 8.07 2qbgH1 ALA 148 HA 0.04 0.27 0.33 -0.75 4.34 4.24 2qbgH1 ALA 148 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2qbgH1 GLU 149 H 0.06 0.20 -0.25 -0.55 8.60 8.05 2qbgH1 GLU 149 HA 0.02 0.09 0.17 -0.75 4.29 3.82 2qbgH1 GLU 149 HB2 0.05 -0.07 -0.40 -0.04 2.09 1.62 2qbgH1 GLU 149 HB3 0.02 0.06 -0.02 -0.04 1.99 2.02 2qbgH1 GLU 149 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 2qbgH1 GLU 149 HG3 0.02 -0.07 -0.04 -0.04 2.34 2.20