============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 1 0.900 16.985 28.843 52.843 -99.200 -91.000 HIS 10 0.900 11.753 14.891 56.697 -99.200 -91.000 PHE 14 1.000 12.632 11.391 60.259 -99.200 -91.000 TYR 16 0.840 3.135 10.958 66.469 -99.200 -91.000 HIS 23 0.900 12.959 7.598 72.002 -99.200 -91.000 TYR 24 0.840 9.672 10.821 70.499 -99.200 -91.000 PHE 25 1.000 12.113 15.598 79.899 -99.200 -91.000 PHE 26 1.000 14.006 8.611 80.031 -99.200 -91.000 TYR 61 0.840 18.796 19.134 62.805 -99.200 -91.000 TYR 65 0.840 14.933 14.245 65.297 -99.200 -91.000 TYR 66 0.840 15.461 13.642 69.972 -99.200 -91.000 HIS 74 0.900 4.337 16.015 75.557 -99.200 -91.000 TYR 93 0.840 4.076 48.484 72.902 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q5zA1 HIS 0 HA 0.00 -0.10 0.21 -0.75 4.63 3.99 2q5zA1 HIS 0 HB2 0.00 -0.02 0.02 -0.04 3.26 3.22 2q5zA1 HIS 0 HB3 0.01 0.03 -0.08 -0.04 3.20 3.11 2q5zA1 HIS 0 HD2 0.00 0.00 -0.01 -0.04 6.97 6.92 2q5zA1 HIS 0 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 2q5zA1 MET 1 H 0.09 0.06 0.06 -0.55 8.47 8.14 2q5zA1 MET 1 HA 0.04 0.02 0.31 -0.75 4.52 4.14 2q5zA1 MET 1 HB2 0.04 0.02 0.10 -0.04 2.15 2.27 2q5zA1 MET 1 HB3 0.05 -0.01 0.03 -0.04 2.03 2.05 2q5zA1 MET 1 HG2 0.03 0.11 -0.01 -0.04 2.63 2.71 2q5zA1 MET 1 HG3 0.01 -0.00 0.01 -0.04 2.56 2.55 2q5zA1 MET 1 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 2q5zA1 LYS 2 H 0.02 0.09 0.21 -0.55 8.42 8.19 2q5zA1 LYS 2 HA 0.02 0.23 0.77 -0.75 4.32 4.59 2q5zA1 LYS 2 HB2 0.01 -0.10 0.15 -0.04 1.87 1.89 2q5zA1 LYS 2 HB3 0.01 -0.12 0.16 -0.04 1.79 1.80 2q5zA1 LYS 2 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 2q5zA1 LYS 2 HG3 0.02 0.15 0.07 -0.04 1.46 1.66 2q5zA1 LYS 2 HD2 0.01 -0.04 0.05 -0.04 1.69 1.66 2q5zA1 LYS 2 HD3 0.00 -0.03 0.04 -0.04 1.68 1.66 2q5zA1 LYS 2 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2q5zA1 LYS 2 HE3 0.01 0.10 0.02 -0.04 2.99 3.08 2q5zA1 LEU 3 H 0.01 0.23 0.18 -0.55 8.37 8.25 2q5zA1 LEU 3 HA 0.01 0.16 0.47 -0.75 4.35 4.23 2q5zA1 LEU 3 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2q5zA1 LEU 3 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.66 2q5zA1 LEU 3 HG -0.01 -0.07 -0.08 -0.04 1.64 1.44 2q5zA1 LEU 3 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 2q5zA1 LEU 3 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2q5zA1 SER 4 H -0.00 0.11 -0.05 -0.55 8.46 7.97 2q5zA1 SER 4 HA -0.02 0.10 0.56 -0.75 4.49 4.37 2q5zA1 SER 4 HB2 -0.02 0.10 0.07 -0.04 3.95 4.06 2q5zA1 SER 4 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.93 2q5zA1 GLU 5 H 0.01 0.04 -0.38 -0.55 8.60 7.72 2q5zA1 GLU 5 HA 0.01 0.11 0.55 -0.75 4.29 4.21 2q5zA1 GLU 5 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 2q5zA1 GLU 5 HB3 0.01 0.06 0.05 -0.04 1.99 2.07 2q5zA1 GLU 5 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 2q5zA1 GLU 5 HG3 0.00 -0.12 0.01 -0.04 2.34 2.19 2q5zA1 LEU 6 H 0.02 0.37 -0.15 -0.55 8.37 8.07 2q5zA1 LEU 6 HA 0.10 0.06 0.44 -0.75 4.35 4.20 2q5zA1 LEU 6 HB2 0.06 0.02 0.05 -0.04 1.64 1.74 2q5zA1 LEU 6 HB3 0.02 0.05 0.17 -0.04 1.64 1.84 2q5zA1 LEU 6 HG -0.02 0.01 -0.18 -0.04 1.64 1.42 2q5zA1 LEU 6 HD13 0.20 -0.01 0.02 -0.04 0.93 1.11 2q5zA1 LEU 6 HD23 0.07 0.00 -0.05 -0.04 0.89 0.87 2q5zA1 GLN 7 H -0.03 0.56 -0.00 -0.55 8.47 8.46 2q5zA1 GLN 7 HA -0.12 0.03 0.38 -0.75 4.36 3.89 2q5zA1 GLN 7 HB2 -0.05 0.01 0.22 -0.04 2.15 2.29 2q5zA1 GLN 7 HB3 -0.09 0.05 -0.02 -0.04 2.02 1.92 2q5zA1 GLN 7 HG2 -0.08 0.04 0.15 -0.04 2.40 2.47 2q5zA1 GLN 7 HG3 -0.05 -0.00 0.11 -0.04 2.39 2.41 2q5zA1 GLN 7 HE21 -0.05 0.42 0.06 -0.04 6.97 7.36 2q5zA1 GLN 7 HE22 -0.08 0.02 -0.00 -0.04 7.69 7.59 2q5zA1 SER 8 H -0.03 0.31 -0.40 -0.55 8.46 7.79 2q5zA1 SER 8 HA -0.11 0.07 0.33 -0.75 4.49 4.02 2q5zA1 SER 8 HB2 -0.06 -0.01 0.06 -0.04 3.95 3.91 2q5zA1 SER 8 HB3 -0.04 0.11 0.12 -0.04 3.93 4.07 2q5zA1 HIS 9 H 0.09 0.54 -0.09 -0.55 8.41 8.41 2q5zA1 HIS 9 HA 0.03 0.05 0.62 -0.75 4.63 4.58 2q5zA1 HIS 9 HB2 0.06 0.04 0.15 -0.04 3.26 3.47 2q5zA1 HIS 9 HB3 0.07 0.04 0.18 -0.04 3.20 3.45 2q5zA1 HIS 9 HD2 0.15 0.00 0.06 -0.04 6.97 7.14 2q5zA1 HIS 9 HE1 0.11 -0.01 -0.04 -0.04 7.75 7.77 2q5zA1 ILE 10 H -0.12 0.57 -0.05 -0.55 8.25 8.10 2q5zA1 ILE 10 HA -1.25 -0.02 0.44 -0.75 4.18 2.59 2q5zA1 ILE 10 HB -0.36 0.14 0.13 -0.04 1.89 1.76 2q5zA1 ILE 10 HG12 -0.32 -0.06 0.04 -0.04 1.49 1.11 2q5zA1 ILE 10 HG13 -0.14 0.16 0.12 -0.04 1.21 1.31 2q5zA1 ILE 10 HG23 -0.68 0.01 -0.05 -0.04 0.93 0.17 2q5zA1 ILE 10 HD13 -0.57 -0.03 0.01 -0.04 0.88 0.25 2q5zA1 LYS 11 H -0.25 0.44 -0.20 -0.55 8.42 7.86 2q5zA1 LYS 11 HA -0.20 0.07 0.24 -0.75 4.32 3.67 2q5zA1 LYS 11 HB2 -0.27 0.02 0.09 -0.04 1.87 1.67 2q5zA1 LYS 11 HB3 -0.21 0.08 0.09 -0.04 1.79 1.71 2q5zA1 LYS 11 HG2 -0.38 0.02 -0.13 -0.04 1.46 0.92 2q5zA1 LYS 11 HG3 -0.82 -0.03 0.03 -0.04 1.46 0.60 2q5zA1 LYS 11 HD2 -0.45 -0.02 -0.00 -0.04 1.69 1.17 2q5zA1 LYS 11 HD3 -0.32 -0.03 -0.02 -0.04 1.68 1.26 2q5zA1 LYS 11 HE2 -0.84 -0.00 -0.02 -0.04 2.99 2.09 2q5zA1 LYS 11 HE3 -1.55 0.02 -0.02 -0.04 2.99 1.40 2q5zA1 GLU 12 H -0.16 0.34 -0.47 -0.55 8.60 7.76 2q5zA1 GLU 12 HA -0.02 -0.00 0.42 -0.75 4.29 3.94 2q5zA1 GLU 12 HB2 0.04 0.06 0.21 -0.04 2.09 2.37 2q5zA1 GLU 12 HB3 0.10 0.08 0.14 -0.04 1.99 2.28 2q5zA1 GLU 12 HG2 0.11 -0.02 -0.06 -0.04 2.34 2.33 2q5zA1 GLU 12 HG3 0.05 -0.03 0.09 -0.04 2.34 2.41 2q5zA1 PHE 13 H -0.42 0.31 -0.15 -0.55 8.34 7.54 2q5zA1 PHE 13 HA 0.02 0.20 0.92 -0.75 4.62 5.01 2q5zA1 PHE 13 HB2 0.01 -0.05 0.11 -0.04 3.15 3.18 2q5zA1 PHE 13 HB3 -0.03 -0.03 -0.05 -0.04 3.06 2.91 2q5zA1 PHE 13 HD2 -0.17 -0.01 -0.15 -0.04 7.28 6.91 2q5zA1 PHE 13 HE2 -0.32 -0.07 -0.14 -0.04 7.38 6.82 2q5zA1 PHE 13 HZ 0.16 -0.06 -0.05 -0.04 7.32 7.34 2q5zA1 ASP 14 H -0.32 0.57 -0.12 -0.55 8.40 7.97 2q5zA1 ASP 14 HA 0.14 0.06 0.72 -0.75 4.63 4.80 2q5zA1 ASP 14 HB2 0.22 0.01 -0.18 -0.04 2.71 2.72 2q5zA1 ASP 14 HB3 -0.18 0.02 0.13 -0.04 2.70 2.63 2q5zA1 TYR 15 H 0.14 0.22 -0.14 -0.55 8.29 7.96 2q5zA1 TYR 15 HA -0.04 0.07 0.71 -0.75 4.56 4.55 2q5zA1 TYR 15 HB2 -0.12 0.07 -0.08 -0.04 3.06 2.90 2q5zA1 TYR 15 HB3 -0.05 0.08 0.13 -0.04 2.98 3.11 2q5zA1 TYR 15 HD2 -0.12 0.03 0.01 -0.04 7.15 7.03 2q5zA1 TYR 15 HE2 -0.09 0.01 -0.22 -0.04 6.85 6.51 2q5zA1 ALA 16 H 0.09 0.20 -0.09 -0.55 8.40 8.05 2q5zA1 ALA 16 HA -0.16 0.26 0.90 -0.75 4.34 4.59 2q5zA1 ALA 16 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 2q5zA1 PRO 17 HA -0.30 0.10 0.32 -0.51 4.44 4.05 2q5zA1 PRO 17 HB2 -0.15 0.04 -0.00 -0.04 2.28 2.13 2q5zA1 PRO 17 HB3 -0.32 0.11 0.09 -0.04 2.02 1.87 2q5zA1 PRO 17 HG2 -0.16 0.00 0.06 -0.04 2.03 1.89 2q5zA1 PRO 17 HG3 -0.25 0.10 0.04 -0.04 2.03 1.88 2q5zA1 PRO 17 HD2 -0.29 0.15 0.17 -0.04 3.68 3.67 2q5zA1 PRO 17 HD3 -1.22 0.20 -0.23 -0.04 3.65 2.36 2q5zA1 GLU 18 H -0.10 0.13 -0.28 -0.55 8.60 7.80 2q5zA1 GLU 18 HA -0.04 0.13 0.53 -0.75 4.29 4.16 2q5zA1 GLU 18 HB2 -0.02 0.01 0.02 -0.04 2.09 2.06 2q5zA1 GLU 18 HB3 -0.02 0.03 0.11 -0.04 1.99 2.06 2q5zA1 GLU 18 HG2 -0.03 0.03 0.01 -0.04 2.34 2.32 2q5zA1 GLU 18 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 2q5zA1 GLN 19 H -0.00 0.59 -0.45 -0.55 8.47 8.06 2q5zA1 GLN 19 HA 0.06 0.14 0.88 -0.75 4.36 4.69 2q5zA1 GLN 19 HB2 0.00 0.10 0.14 -0.04 2.15 2.35 2q5zA1 GLN 19 HB3 0.04 -0.12 0.19 -0.04 2.02 2.08 2q5zA1 GLN 19 HG2 0.02 0.05 -0.05 -0.04 2.40 2.38 2q5zA1 GLN 19 HG3 -0.01 -0.06 -0.42 -0.04 2.39 1.86 2q5zA1 GLN 19 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 2q5zA1 GLN 19 HE22 -0.02 0.00 -0.06 -0.04 7.69 7.57 2q5zA1 SER 20 H 0.04 0.31 -0.15 -0.55 8.46 8.11 2q5zA1 SER 20 HA 0.19 0.10 0.39 -0.75 4.49 4.41 2q5zA1 SER 20 HB2 -0.06 0.01 0.02 -0.04 3.95 3.88 2q5zA1 SER 20 HB3 -0.10 0.18 0.12 -0.04 3.93 4.08 2q5zA1 GLU 21 H 0.09 0.14 -0.16 -0.55 8.60 8.12 2q5zA1 GLU 21 HA -0.00 0.08 0.34 -0.75 4.29 3.96 2q5zA1 GLU 21 HB2 0.12 0.02 0.02 -0.04 2.09 2.21 2q5zA1 GLU 21 HB3 -0.20 0.03 0.03 -0.04 1.99 1.80 2q5zA1 GLU 21 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2q5zA1 GLU 21 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 2q5zA1 HIS 22 H 0.23 0.17 -0.25 -0.55 8.41 8.02 2q5zA1 HIS 22 HA 0.24 0.01 0.43 -0.75 4.63 4.55 2q5zA1 HIS 22 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.30 2q5zA1 HIS 22 HB3 -0.11 0.38 0.15 -0.04 3.20 3.58 2q5zA1 HIS 22 HD2 -1.74 0.02 -0.20 -0.04 6.97 5.01 2q5zA1 HIS 22 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.63 2q5zA1 TYR 23 H 0.33 0.43 -0.34 -0.55 8.29 8.16 2q5zA1 TYR 23 HA -0.00 0.03 0.32 -0.75 4.56 4.15 2q5zA1 TYR 23 HB2 0.18 0.19 0.09 -0.04 3.06 3.48 2q5zA1 TYR 23 HB3 0.25 -0.03 -0.01 -0.04 2.98 3.15 2q5zA1 TYR 23 HD2 0.32 0.04 0.03 -0.04 7.15 7.50 2q5zA1 TYR 23 HE2 0.13 0.08 -0.08 -0.04 6.85 6.94 2q5zA1 PHE 24 H 0.22 0.33 -0.13 -0.55 8.34 8.21 2q5zA1 PHE 24 HA -0.00 0.08 0.70 -0.75 4.62 4.65 2q5zA1 PHE 24 HB2 -0.00 0.02 0.09 -0.04 3.15 3.22 2q5zA1 PHE 24 HB3 -0.21 0.07 0.17 -0.04 3.06 3.05 2q5zA1 PHE 24 HD2 -0.18 0.01 -0.03 -0.04 7.28 7.04 2q5zA1 PHE 24 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.26 2q5zA1 PHE 24 HZ -0.04 0.01 -0.02 -0.04 7.32 7.23 2q5zA1 PHE 25 H -0.12 0.61 0.02 -0.55 8.34 8.31 2q5zA1 PHE 25 HA -0.21 0.01 0.45 -0.75 4.62 4.12 2q5zA1 PHE 25 HB2 -0.18 0.13 0.18 -0.04 3.15 3.24 2q5zA1 PHE 25 HB3 -0.16 -0.03 0.00 -0.04 3.06 2.83 2q5zA1 PHE 25 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 2q5zA1 PHE 25 HE2 0.04 -0.01 -0.05 -0.04 7.38 7.31 2q5zA1 PHE 25 HZ 0.04 0.01 -0.02 -0.04 7.32 7.30 2q5zA1 LYS 26 H -0.30 0.59 -0.14 -0.55 8.42 8.02 2q5zA1 LYS 26 HA -0.37 -0.01 0.35 -0.75 4.32 3.53 2q5zA1 LYS 26 HB2 -1.06 0.08 0.14 -0.04 1.87 0.99 2q5zA1 LYS 26 HB3 -1.65 -0.04 0.01 -0.04 1.79 0.07 2q5zA1 LYS 26 HG2 -0.88 0.21 0.08 -0.04 1.46 0.83 2q5zA1 LYS 26 HG3 -0.69 -0.02 -0.02 -0.04 1.46 0.68 2q5zA1 LYS 26 HD2 -0.29 -0.04 -0.03 -0.04 1.69 1.29 2q5zA1 LYS 26 HD3 -0.22 0.00 -0.01 -0.04 1.68 1.41 2q5zA1 LYS 26 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2q5zA1 LYS 26 HE3 -0.34 -0.03 0.03 -0.04 2.99 2.61 2q5zA1 LEU 27 H -0.32 0.48 -0.21 -0.55 8.37 7.77 2q5zA1 LEU 27 HA -0.07 -0.00 0.48 -0.75 4.35 4.00 2q5zA1 LEU 27 HB2 0.03 0.07 0.17 -0.04 1.64 1.86 2q5zA1 LEU 27 HB3 -0.28 0.14 0.22 -0.04 1.64 1.68 2q5zA1 LEU 27 HG -0.08 -0.05 -0.17 -0.04 1.64 1.29 2q5zA1 LEU 27 HD13 0.09 -0.03 0.02 -0.04 0.93 0.97 2q5zA1 LEU 27 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 2q5zA1 ILE 28 H -0.37 0.53 -0.14 -0.55 8.25 7.71 2q5zA1 ILE 28 HA -0.16 -0.01 0.42 -0.75 4.18 3.68 2q5zA1 ILE 28 HB -0.18 0.11 0.14 -0.04 1.89 1.92 2q5zA1 ILE 28 HG12 -0.90 0.31 0.10 -0.04 1.49 0.96 2q5zA1 ILE 28 HG13 -0.39 -0.04 0.02 -0.04 1.21 0.75 2q5zA1 ILE 28 HG23 -0.08 -0.02 -0.03 -0.04 0.93 0.76 2q5zA1 ILE 28 HD13 -0.33 -0.03 -0.05 -0.04 0.88 0.43 2q5zA1 GLU 29 H -0.15 0.59 -0.05 -0.55 8.60 8.44 2q5zA1 GLU 29 HA -0.07 -0.01 0.49 -0.75 4.29 3.95 2q5zA1 GLU 29 HB2 -0.16 0.16 0.18 -0.04 2.09 2.23 2q5zA1 GLU 29 HB3 -0.08 -0.06 0.01 -0.04 1.99 1.82 2q5zA1 GLU 29 HG2 -0.08 -0.05 0.04 -0.04 2.34 2.21 2q5zA1 GLU 29 HG3 -0.10 0.26 0.06 -0.04 2.34 2.52 2q5zA1 GLU 30 H -0.10 0.63 -0.13 -0.55 8.60 8.45 2q5zA1 GLU 30 HA -0.00 -0.02 0.47 -0.75 4.29 3.99 2q5zA1 GLU 30 HB2 0.05 0.12 0.05 -0.04 2.09 2.27 2q5zA1 GLU 30 HB3 0.07 -0.07 -0.06 -0.04 1.99 1.89 2q5zA1 GLU 30 HG2 -0.04 0.32 0.04 -0.04 2.34 2.62 2q5zA1 GLU 30 HG3 0.31 0.05 -0.16 -0.04 2.34 2.50 2q5zA1 VAL 31 H -0.04 0.62 -0.03 -0.55 8.24 8.24 2q5zA1 VAL 31 HA -0.00 -0.00 0.59 -0.75 4.13 3.96 2q5zA1 VAL 31 HB -0.05 0.11 0.20 -0.04 2.12 2.33 2q5zA1 VAL 31 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 2q5zA1 VAL 31 HG23 -0.02 0.03 0.04 -0.04 0.95 0.96 2q5zA1 GLY 32 H -0.04 0.62 -0.15 -0.55 8.43 8.32 2q5zA1 GLY 32 HA2 -0.02 -0.00 0.49 -0.51 4.01 3.97 2q5zA1 GLY 32 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 2q5zA1 GLU 33 H -0.02 0.59 0.05 -0.55 8.60 8.69 2q5zA1 GLU 33 HA -0.00 0.01 0.60 -0.75 4.29 4.14 2q5zA1 GLU 33 HB2 0.01 0.06 0.18 -0.04 2.09 2.29 2q5zA1 GLU 33 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 2q5zA1 GLU 33 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2q5zA1 GLU 33 HG3 -0.02 0.18 0.11 -0.04 2.34 2.57 2q5zA1 LEU 34 H 0.01 0.77 -0.15 -0.55 8.37 8.45 2q5zA1 LEU 34 HA 0.02 -0.04 0.47 -0.75 4.35 4.05 2q5zA1 LEU 34 HB2 0.02 0.05 0.05 -0.04 1.64 1.71 2q5zA1 LEU 34 HB3 0.01 0.18 0.21 -0.04 1.64 2.00 2q5zA1 LEU 34 HG 0.01 -0.01 -0.25 -0.04 1.64 1.35 2q5zA1 LEU 34 HD13 0.02 -0.04 -0.01 -0.04 0.93 0.86 2q5zA1 LEU 34 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 2q5zA1 SER 35 H 0.00 0.57 -0.16 -0.55 8.46 8.33 2q5zA1 SER 35 HA 0.00 -0.03 0.36 -0.75 4.49 4.07 2q5zA1 SER 35 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 2q5zA1 SER 35 HB3 -0.00 0.19 0.21 -0.04 3.93 4.28 2q5zA1 GLU 36 H 0.00 0.47 -0.18 -0.55 8.60 8.34 2q5zA1 GLU 36 HA 0.00 -0.00 0.44 -0.75 4.29 3.97 2q5zA1 GLU 36 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 2q5zA1 GLU 36 HB3 0.00 0.15 0.21 -0.04 1.99 2.31 2q5zA1 GLU 36 HG2 0.00 0.03 -0.25 -0.04 2.34 2.09 2q5zA1 GLU 36 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 2q5zA1 SER 37 H 0.01 0.51 -0.15 -0.55 8.46 8.28 2q5zA1 SER 37 HA 0.01 0.05 0.29 -0.75 4.49 4.09 2q5zA1 SER 37 HB2 0.01 -0.08 -0.14 -0.04 3.95 3.71 2q5zA1 SER 37 HB3 0.01 0.07 0.01 -0.04 3.93 3.98 2q5zA1 ILE 38 H 0.01 0.62 -0.11 -0.55 8.25 8.22 2q5zA1 ILE 38 HA 0.01 -0.04 0.59 -0.75 4.18 3.98 2q5zA1 ILE 38 HB 0.01 0.12 0.14 -0.04 1.89 2.11 2q5zA1 ILE 38 HG12 0.01 -0.07 0.01 -0.04 1.49 1.40 2q5zA1 ILE 38 HG13 0.01 0.06 0.03 -0.04 1.21 1.27 2q5zA1 ILE 38 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 2q5zA1 ILE 38 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2q5zA1 ARG 39 H 0.00 0.64 -0.04 -0.55 8.46 8.51 2q5zA1 ARG 39 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 2q5zA1 ARG 39 HB2 0.00 -0.00 0.15 -0.04 1.90 2.01 2q5zA1 ARG 39 HB3 0.00 0.14 0.23 -0.04 1.80 2.13 2q5zA1 ARG 39 HG2 0.00 0.02 -0.19 -0.04 1.67 1.45 2q5zA1 ARG 39 HG3 0.00 -0.05 0.07 -0.04 1.67 1.65 2q5zA1 ARG 39 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2q5zA1 ARG 39 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 2q5zA1 LYS 40 H 0.00 0.51 -0.22 -0.55 8.42 8.16 2q5zA1 LYS 40 HA 0.00 0.06 0.56 -0.75 4.32 4.18 2q5zA1 LYS 40 HB2 0.00 0.07 0.08 -0.04 1.87 1.99 2q5zA1 LYS 40 HB3 0.00 -0.05 0.12 -0.04 1.79 1.82 2q5zA1 LYS 40 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 2q5zA1 LYS 40 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2q5zA1 LYS 40 HD2 0.00 0.02 -0.07 -0.04 1.69 1.61 2q5zA1 LYS 40 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 2q5zA1 LYS 40 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2q5zA1 LYS 40 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2q5zA1 GLY 41 H 0.00 0.46 -0.51 -0.55 8.43 7.84 2q5zA1 GLY 41 HA2 0.01 0.00 0.35 -0.51 4.01 3.85 2q5zA1 GLY 41 HA3 0.00 0.01 0.35 -0.51 4.01 3.87 2q5zA1 LYS 42 H 0.01 0.54 -0.04 -0.55 8.42 8.38 2q5zA1 LYS 42 HA 0.01 0.17 0.58 -0.75 4.32 4.32 2q5zA1 LYS 42 HB2 0.01 -0.00 0.24 -0.04 1.87 2.07 2q5zA1 LYS 42 HB3 0.01 -0.08 0.21 -0.04 1.79 1.89 2q5zA1 LYS 42 HG2 0.00 -0.00 -0.04 -0.04 1.46 1.39 2q5zA1 LYS 42 HG3 0.00 0.06 -0.16 -0.04 1.46 1.32 2q5zA1 LYS 42 HD2 0.01 0.01 0.05 -0.04 1.69 1.71 2q5zA1 LYS 42 HD3 0.01 0.02 -0.11 -0.04 1.68 1.55 2q5zA1 LYS 42 HE2 0.00 0.02 -0.01 -0.04 2.99 2.95 2q5zA1 LYS 42 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2q5zA1 SER 43 H 0.01 0.48 -0.23 -0.55 8.46 8.18 2q5zA1 SER 43 HA 0.01 0.01 0.49 -0.75 4.49 4.25 2q5zA1 SER 43 HB2 0.01 0.10 0.03 -0.04 3.95 4.05 2q5zA1 SER 43 HB3 0.01 -0.13 0.12 -0.04 3.93 3.88 2q5zA1 GLY 44 H 0.01 0.04 0.13 -0.55 8.43 8.06 2q5zA1 GLY 44 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2q5zA1 GLY 44 HA3 0.00 0.17 0.60 -0.51 4.01 4.28 2q5zA1 GLN 45 H 0.00 0.15 0.10 -0.55 8.47 8.17 2q5zA1 GLN 45 HA 0.00 0.17 0.86 -0.75 4.36 4.64 2q5zA1 GLN 45 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2q5zA1 GLN 45 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 2q5zA1 GLN 45 HG2 -0.00 -0.05 -0.02 -0.04 2.40 2.29 2q5zA1 GLN 45 HG3 -0.00 0.12 -0.19 -0.04 2.39 2.28 2q5zA1 GLN 45 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.81 2q5zA1 GLN 45 HE22 -0.01 0.23 -0.04 -0.04 7.69 7.83 2q5zA1 PRO 46 HA -0.00 0.05 0.39 -0.51 4.44 4.36 2q5zA1 PRO 46 HB2 -0.00 0.15 -0.24 -0.04 2.28 2.14 2q5zA1 PRO 46 HB3 0.00 0.14 -0.14 -0.04 2.02 1.98 2q5zA1 PRO 46 HG2 -0.01 -0.00 -0.04 -0.04 2.03 1.94 2q5zA1 PRO 46 HG3 0.00 -0.03 0.00 -0.04 2.03 1.97 2q5zA1 PRO 46 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 2q5zA1 PRO 46 HD3 0.01 0.27 0.08 -0.04 3.65 3.96 2q5zA1 THR 47 H -0.00 0.09 0.14 -0.55 8.28 7.96 2q5zA1 THR 47 HA -0.01 0.23 0.75 -0.75 4.39 4.60 2q5zA1 THR 47 HB -0.01 -0.08 0.18 -0.04 4.32 4.37 2q5zA1 THR 47 HG23 -0.00 0.05 0.06 -0.04 1.22 1.29 2q5zA1 LEU 48 H -0.01 0.19 0.12 -0.55 8.37 8.12 2q5zA1 LEU 48 HA -0.02 0.11 0.39 -0.75 4.35 4.08 2q5zA1 LEU 48 HB2 -0.01 0.05 0.14 -0.04 1.64 1.77 2q5zA1 LEU 48 HB3 -0.01 -0.04 0.13 -0.04 1.64 1.68 2q5zA1 LEU 48 HG -0.01 0.01 -0.16 -0.04 1.64 1.44 2q5zA1 LEU 48 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 2q5zA1 LEU 48 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 2q5zA1 ASP 49 H -0.01 0.07 -0.16 -0.55 8.40 7.76 2q5zA1 ASP 49 HA -0.01 0.13 0.40 -0.75 4.63 4.39 2q5zA1 ASP 49 HB2 -0.00 -0.04 0.04 -0.04 2.71 2.66 2q5zA1 ASP 49 HB3 -0.00 0.07 0.03 -0.04 2.70 2.76 2q5zA1 GLU 50 H -0.01 0.23 -0.49 -0.55 8.60 7.79 2q5zA1 GLU 50 HA -0.00 0.21 0.64 -0.75 4.29 4.38 2q5zA1 GLU 50 HB2 -0.00 -0.08 0.06 -0.04 2.09 2.03 2q5zA1 GLU 50 HB3 0.00 0.09 0.10 -0.04 1.99 2.13 2q5zA1 GLU 50 HG2 -0.00 0.10 -0.06 -0.04 2.34 2.34 2q5zA1 GLU 50 HG3 -0.00 -0.15 -0.11 -0.04 2.34 2.04 2q5zA1 LEU 51 H -0.01 0.27 -0.31 -0.55 8.37 7.78 2q5zA1 LEU 51 HA -0.00 -0.02 0.26 -0.75 4.35 3.83 2q5zA1 LEU 51 HB2 -0.01 0.11 0.09 -0.04 1.64 1.79 2q5zA1 LEU 51 HB3 -0.01 0.06 0.12 -0.04 1.64 1.76 2q5zA1 LEU 51 HG -0.01 -0.05 -0.11 -0.04 1.64 1.42 2q5zA1 LEU 51 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2q5zA1 LEU 51 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 2q5zA1 LYS 52 H -0.00 0.14 -0.15 -0.55 8.42 7.86 2q5zA1 LYS 52 HA 0.01 -0.05 0.41 -0.75 4.32 3.93 2q5zA1 LYS 52 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 2q5zA1 LYS 52 HB3 0.00 0.06 0.07 -0.04 1.79 1.87 2q5zA1 LYS 52 HG2 0.00 0.04 -0.22 -0.04 1.46 1.25 2q5zA1 LYS 52 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 2q5zA1 LYS 52 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 2q5zA1 LYS 52 HD3 0.00 0.02 -0.09 -0.04 1.68 1.58 2q5zA1 LYS 52 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 2q5zA1 LYS 52 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2q5zA1 GLY 53 H 0.01 0.07 0.22 -0.55 8.43 8.19 2q5zA1 GLY 53 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 2q5zA1 GLY 53 HA3 0.01 0.11 0.47 -0.51 4.01 4.09 2q5zA1 SER 54 H 0.01 0.42 -0.28 -0.55 8.46 8.06 2q5zA1 SER 54 HA 0.01 0.18 0.54 -0.75 4.49 4.47 2q5zA1 SER 54 HB2 0.01 0.04 0.16 -0.04 3.95 4.13 2q5zA1 SER 54 HB3 0.01 0.29 0.08 -0.04 3.93 4.26 2q5zA1 VAL 55 H 0.02 0.72 0.27 -0.55 8.24 8.70 2q5zA1 VAL 55 HA 0.02 0.05 0.53 -0.75 4.13 3.98 2q5zA1 VAL 55 HB 0.02 0.07 0.06 -0.04 2.12 2.22 2q5zA1 VAL 55 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2q5zA1 VAL 55 HG23 0.01 0.01 -0.28 -0.04 0.95 0.65 2q5zA1 ALA 56 H 0.02 0.27 -0.08 -0.55 8.40 8.06 2q5zA1 ALA 56 HA 0.05 0.04 0.38 -0.75 4.34 4.05 2q5zA1 ALA 56 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2q5zA1 GLU 57 H 0.04 0.19 -0.18 -0.55 8.60 8.10 2q5zA1 GLU 57 HA 0.09 0.02 0.38 -0.75 4.29 4.03 2q5zA1 GLU 57 HB2 0.03 0.05 0.09 -0.04 2.09 2.22 2q5zA1 GLU 57 HB3 0.04 0.12 0.15 -0.04 1.99 2.25 2q5zA1 GLU 57 HG2 0.06 0.01 -0.34 -0.04 2.34 2.04 2q5zA1 GLU 57 HG3 0.08 -0.05 -0.00 -0.04 2.34 2.33 2q5zA1 GLU 58 H 0.05 0.51 -0.30 -0.55 8.60 8.31 2q5zA1 GLU 58 HA 0.06 0.01 0.40 -0.75 4.29 4.00 2q5zA1 GLU 58 HB2 0.03 0.07 0.08 -0.04 2.09 2.23 2q5zA1 GLU 58 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.93 2q5zA1 GLU 58 HG2 0.03 0.40 -0.10 -0.04 2.34 2.63 2q5zA1 GLU 58 HG3 0.02 0.13 -0.33 -0.04 2.34 2.12 2q5zA1 LEU 59 H 0.06 0.77 -0.02 -0.55 8.37 8.63 2q5zA1 LEU 59 HA 0.04 0.01 0.54 -0.75 4.35 4.18 2q5zA1 LEU 59 HB2 0.07 0.11 0.17 -0.04 1.64 1.94 2q5zA1 LEU 59 HB3 0.05 -0.07 -0.01 -0.04 1.64 1.57 2q5zA1 LEU 59 HG 0.03 0.11 0.05 -0.04 1.64 1.79 2q5zA1 LEU 59 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2q5zA1 LEU 59 HD23 0.02 -0.02 0.01 -0.04 0.89 0.87 2q5zA1 TYR 60 H 0.18 0.73 -0.11 -0.55 8.29 8.54 2q5zA1 TYR 60 HA 0.05 -0.03 0.44 -0.75 4.56 4.26 2q5zA1 TYR 60 HB2 0.03 0.01 0.10 -0.04 3.06 3.16 2q5zA1 TYR 60 HB3 0.03 0.15 0.17 -0.04 2.98 3.29 2q5zA1 TYR 60 HD2 0.04 0.04 -0.09 -0.04 7.15 7.10 2q5zA1 TYR 60 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 2q5zA1 ASP 61 H 0.13 0.56 -0.16 -0.55 8.40 8.38 2q5zA1 ASP 61 HA -0.04 -0.01 0.36 -0.75 4.63 4.18 2q5zA1 ASP 61 HB2 0.08 0.11 0.16 -0.04 2.71 3.03 2q5zA1 ASP 61 HB3 0.12 -0.06 0.03 -0.04 2.70 2.75 2q5zA1 VAL 62 H 0.04 0.57 -0.17 -0.55 8.24 8.13 2q5zA1 VAL 62 HA 0.12 0.01 0.54 -0.75 4.13 4.05 2q5zA1 VAL 62 HB 0.03 0.12 0.19 -0.04 2.12 2.42 2q5zA1 VAL 62 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2q5zA1 VAL 62 HG23 0.03 0.06 -0.07 -0.04 0.95 0.93 2q5zA1 LEU 63 H -0.05 0.63 -0.07 -0.55 8.37 8.34 2q5zA1 LEU 63 HA -0.04 -0.05 0.43 -0.75 4.35 3.94 2q5zA1 LEU 63 HB2 -0.05 0.01 0.12 -0.04 1.64 1.68 2q5zA1 LEU 63 HB3 -0.26 0.23 0.24 -0.04 1.64 1.82 2q5zA1 LEU 63 HG -0.15 -0.02 -0.22 -0.04 1.64 1.21 2q5zA1 LEU 63 HD13 -0.02 -0.03 0.02 -0.04 0.93 0.86 2q5zA1 LEU 63 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 2q5zA1 TYR 64 H -0.26 0.70 -0.10 -0.55 8.29 8.08 2q5zA1 TYR 64 HA -0.29 -0.04 0.36 -0.75 4.56 3.85 2q5zA1 TYR 64 HB2 -0.51 0.02 0.10 -0.04 3.06 2.62 2q5zA1 TYR 64 HB3 -0.38 0.22 0.18 -0.04 2.98 2.97 2q5zA1 TYR 64 HD2 -0.80 0.01 -0.17 -0.04 7.15 6.15 2q5zA1 TYR 64 HE2 0.01 -0.00 -0.04 -0.04 6.85 6.77 2q5zA1 TYR 65 H 0.13 0.49 -0.23 -0.55 8.29 8.12 2q5zA1 TYR 65 HA 0.19 -0.02 0.56 -0.75 4.56 4.54 2q5zA1 TYR 65 HB2 0.08 0.13 0.18 -0.04 3.06 3.41 2q5zA1 TYR 65 HB3 0.11 -0.00 0.12 -0.04 2.98 3.17 2q5zA1 TYR 65 HD2 0.22 0.08 0.04 -0.04 7.15 7.45 2q5zA1 TYR 65 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.88 2q5zA1 VAL 66 H 0.07 0.59 -0.01 -0.55 8.24 8.35 2q5zA1 VAL 66 HA 0.07 0.02 0.60 -0.75 4.13 4.07 2q5zA1 VAL 66 HB -0.00 0.12 0.21 -0.04 2.12 2.41 2q5zA1 VAL 66 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.80 2q5zA1 VAL 66 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 2q5zA1 CYS 67 H -0.08 0.65 -0.07 -0.55 8.50 8.45 2q5zA1 CYS 67 HA -0.07 -0.04 0.53 -0.75 4.58 4.25 2q5zA1 CYS 67 HB2 -0.24 0.21 0.15 -0.04 2.97 3.04 2q5zA1 CYS 67 HB3 -0.16 -0.08 0.01 -0.04 2.97 2.71 2q5zA1 ALA 68 H -0.18 0.63 0.06 -0.55 8.40 8.36 2q5zA1 ALA 68 HA -0.21 0.07 0.49 -0.75 4.34 3.93 2q5zA1 ALA 68 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2q5zA1 LEU 69 H 0.08 0.70 -0.15 -0.55 8.37 8.45 2q5zA1 LEU 69 HA 0.07 -0.01 0.45 -0.75 4.35 4.11 2q5zA1 LEU 69 HB2 0.13 0.16 0.20 -0.04 1.64 2.09 2q5zA1 LEU 69 HB3 0.19 -0.06 -0.03 -0.04 1.64 1.70 2q5zA1 LEU 69 HG 0.30 0.01 -0.01 -0.04 1.64 1.89 2q5zA1 LEU 69 HD13 0.23 -0.00 -0.06 -0.04 0.93 1.05 2q5zA1 LEU 69 HD23 0.33 -0.04 -0.06 -0.04 0.89 1.08 2q5zA1 ALA 70 H 0.01 0.50 -0.21 -0.55 8.40 8.16 2q5zA1 ALA 70 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 2q5zA1 ALA 70 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 2q5zA1 ASN 71 H -0.07 0.56 -0.11 -0.55 8.53 8.36 2q5zA1 ASN 71 HA -0.09 -0.01 0.47 -0.75 4.76 4.37 2q5zA1 ASN 71 HB2 -0.09 0.17 0.20 -0.04 2.88 3.13 2q5zA1 ASN 71 HB3 -0.21 -0.05 0.04 -0.04 2.79 2.53 2q5zA1 ASN 71 HD21 -0.21 0.24 0.10 -0.04 7.03 7.12 2q5zA1 ASN 71 HD22 -0.20 0.02 -0.00 -0.04 7.74 7.51 2q5zA1 ILE 72 H -0.08 0.49 -0.13 -0.55 8.25 7.98 2q5zA1 ILE 72 HA 0.02 -0.02 0.27 -0.75 4.18 3.70 2q5zA1 ILE 72 HB -0.21 0.08 0.20 -0.04 1.89 1.91 2q5zA1 ILE 72 HG12 -0.54 0.21 0.06 -0.04 1.49 1.18 2q5zA1 ILE 72 HG13 -0.84 -0.06 -0.03 -0.04 1.21 0.24 2q5zA1 ILE 72 HG23 -0.41 -0.03 -0.05 -0.04 0.93 0.40 2q5zA1 ILE 72 HD13 -0.40 -0.05 -0.20 -0.04 0.88 0.18 2q5zA1 HIS 73 H 0.05 0.56 -0.19 -0.55 8.41 8.28 2q5zA1 HIS 73 HA -0.00 0.11 0.66 -0.75 4.63 4.65 2q5zA1 HIS 73 HB2 -0.01 0.08 0.08 -0.04 3.26 3.37 2q5zA1 HIS 73 HB3 -0.01 -0.06 0.14 -0.04 3.20 3.23 2q5zA1 HIS 73 HD2 0.01 0.08 0.05 -0.04 6.97 7.06 2q5zA1 HIS 73 HE1 -0.04 -0.04 -0.03 -0.04 7.75 7.59 2q5zA1 GLY 74 H 0.02 0.42 -0.47 -0.55 8.43 7.86 2q5zA1 GLY 74 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2q5zA1 GLY 74 HA3 0.02 -0.02 0.32 -0.51 4.01 3.82 2q5zA1 VAL 75 H 0.02 0.82 -0.01 -0.55 8.24 8.51 2q5zA1 VAL 75 HA 0.00 0.13 0.84 -0.75 4.13 4.34 2q5zA1 VAL 75 HB 0.02 -0.06 0.08 -0.04 2.12 2.12 2q5zA1 VAL 75 HG13 -0.00 -0.05 -0.28 -0.04 0.97 0.60 2q5zA1 VAL 75 HG23 0.03 0.04 -0.17 -0.04 0.95 0.81 2q5zA1 ASN 76 H -0.01 0.25 0.11 -0.55 8.53 8.33 2q5zA1 ASN 76 HA -0.02 0.15 0.82 -0.75 4.76 4.95 2q5zA1 ASN 76 HB2 -0.02 0.16 0.05 -0.04 2.88 3.03 2q5zA1 ASN 76 HB3 -0.01 0.01 0.19 -0.04 2.79 2.94 2q5zA1 ASN 76 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 2q5zA1 ASN 76 HD22 -0.02 0.12 0.01 -0.04 7.74 7.82 2q5zA1 LEU 77 H -0.02 0.25 0.06 -0.55 8.37 8.11 2q5zA1 LEU 77 HA -0.01 0.14 0.28 -0.75 4.35 4.01 2q5zA1 LEU 77 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.62 2q5zA1 LEU 77 HB3 -0.01 0.04 0.01 -0.04 1.64 1.64 2q5zA1 LEU 77 HG -0.02 0.04 -0.04 -0.04 1.64 1.58 2q5zA1 LEU 77 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.84 2q5zA1 LEU 77 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.82 2q5zA1 GLU 78 H -0.01 0.08 -0.05 -0.55 8.60 8.07 2q5zA1 GLU 78 HA -0.01 0.11 0.39 -0.75 4.29 4.03 2q5zA1 GLU 78 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 2q5zA1 GLU 78 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 2q5zA1 GLU 78 HG2 -0.00 0.07 0.05 -0.04 2.34 2.41 2q5zA1 GLU 78 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.29 2q5zA1 LYS 79 H -0.01 0.05 -0.36 -0.55 8.42 7.55 2q5zA1 LYS 79 HA -0.01 0.08 0.48 -0.75 4.32 4.12 2q5zA1 LYS 79 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 2q5zA1 LYS 79 HB3 -0.01 0.08 -0.08 -0.04 1.79 1.74 2q5zA1 LYS 79 HG2 -0.01 0.02 0.03 -0.04 1.46 1.47 2q5zA1 LYS 79 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 2q5zA1 LYS 79 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2q5zA1 LYS 79 HD3 -0.01 0.03 0.00 -0.04 1.68 1.67 2q5zA1 LYS 79 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2q5zA1 LYS 79 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2q5zA1 THR 80 H -0.01 0.52 -0.06 -0.55 8.28 8.19 2q5zA1 THR 80 HA -0.01 0.05 0.59 -0.75 4.39 4.27 2q5zA1 THR 80 HB -0.01 0.11 0.18 -0.04 4.32 4.56 2q5zA1 THR 80 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.12 2q5zA1 ARG 81 H -0.01 0.59 -0.05 -0.55 8.46 8.45 2q5zA1 ARG 81 HA -0.00 0.02 0.43 -0.75 4.34 4.03 2q5zA1 ARG 81 HB2 -0.00 0.01 0.12 -0.04 1.90 1.98 2q5zA1 ARG 81 HB3 -0.01 0.11 0.13 -0.04 1.80 1.99 2q5zA1 ARG 81 HG2 -0.01 -0.04 -0.00 -0.04 1.67 1.58 2q5zA1 ARG 81 HG3 -0.00 -0.00 0.03 -0.04 1.67 1.65 2q5zA1 ARG 81 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 2q5zA1 ARG 81 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2q5zA1 GLU 82 H -0.01 0.39 -0.17 -0.55 8.60 8.27 2q5zA1 GLU 82 HA -0.01 0.02 0.39 -0.75 4.29 3.94 2q5zA1 GLU 82 HB2 -0.00 0.14 0.13 -0.04 2.09 2.32 2q5zA1 GLU 82 HB3 -0.00 -0.02 0.04 -0.04 1.99 1.96 2q5zA1 GLU 82 HG2 -0.01 -0.03 0.05 -0.04 2.34 2.32 2q5zA1 GLU 82 HG3 -0.01 0.22 0.14 -0.04 2.34 2.66 2q5zA1 LEU 83 H -0.00 0.41 -0.28 -0.55 8.37 7.95 2q5zA1 LEU 83 HA -0.00 0.03 0.51 -0.75 4.35 4.14 2q5zA1 LEU 83 HB2 -0.00 0.19 0.24 -0.04 1.64 2.03 2q5zA1 LEU 83 HB3 -0.00 0.04 0.11 -0.04 1.64 1.75 2q5zA1 LEU 83 HG -0.00 -0.02 0.03 -0.04 1.64 1.60 2q5zA1 LEU 83 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2q5zA1 LEU 83 HD23 -0.00 0.00 0.02 -0.04 0.89 0.86 2q5zA1 LYS 84 H -0.00 0.59 0.00 -0.55 8.42 8.46 2q5zA1 LYS 84 HA -0.00 0.01 0.50 -0.75 4.32 4.08 2q5zA1 LYS 84 HB2 -0.00 0.13 0.18 -0.04 1.87 2.13 2q5zA1 LYS 84 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.73 2q5zA1 LYS 84 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 2q5zA1 LYS 84 HG3 -0.00 0.17 0.04 -0.04 1.46 1.63 2q5zA1 LYS 84 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.51 2q5zA1 LYS 84 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2q5zA1 LYS 84 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2q5zA1 LYS 84 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2q5zA1 GLU 85 H -0.01 0.56 -0.20 -0.55 8.60 8.41 2q5zA1 GLU 85 HA -0.01 -0.01 0.42 -0.75 4.29 3.94 2q5zA1 GLU 85 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2q5zA1 GLU 85 HB3 -0.01 0.17 0.18 -0.04 1.99 2.29 2q5zA1 GLU 85 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.10 2q5zA1 GLU 85 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 2q5zA1 VAL 86 H -0.00 0.45 -0.13 -0.55 8.24 8.01 2q5zA1 VAL 86 HA 0.01 -0.01 0.40 -0.75 4.13 3.77 2q5zA1 VAL 86 HB 0.00 0.17 0.22 -0.04 2.12 2.47 2q5zA1 VAL 86 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2q5zA1 VAL 86 HG23 0.00 0.06 0.10 -0.04 0.95 1.07 2q5zA1 LEU 87 H 0.00 0.49 -0.12 -0.55 8.37 8.20 2q5zA1 LEU 87 HA 0.01 0.01 0.42 -0.75 4.35 4.04 2q5zA1 LEU 87 HB2 0.00 0.07 0.20 -0.04 1.64 1.87 2q5zA1 LEU 87 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 2q5zA1 LEU 87 HG 0.00 0.05 0.03 -0.04 1.64 1.68 2q5zA1 LEU 87 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 2q5zA1 LEU 87 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 2q5zA1 ASN 88 H 0.01 0.79 0.02 -0.55 8.53 8.80 2q5zA1 ASN 88 HA 0.02 -0.01 0.49 -0.75 4.76 4.50 2q5zA1 ASN 88 HB2 -0.01 0.09 0.17 -0.04 2.88 3.10 2q5zA1 ASN 88 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 2q5zA1 ASN 88 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.84 2q5zA1 ASN 88 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 2q5zA1 LYS 89 H 0.01 0.61 -0.25 -0.55 8.42 8.24 2q5zA1 LYS 89 HA 0.03 0.01 0.44 -0.75 4.32 4.05 2q5zA1 LYS 89 HB2 0.02 0.16 0.15 -0.04 1.87 2.16 2q5zA1 LYS 89 HB3 0.05 -0.05 0.03 -0.04 1.79 1.77 2q5zA1 LYS 89 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.36 2q5zA1 LYS 89 HG3 -0.03 0.05 0.01 -0.04 1.46 1.45 2q5zA1 LYS 89 HD2 0.00 -0.00 -0.06 -0.04 1.69 1.59 2q5zA1 LYS 89 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2q5zA1 LYS 89 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 2q5zA1 LYS 89 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2q5zA1 VAL 90 H 0.04 0.42 -0.24 -0.55 8.24 7.92 2q5zA1 VAL 90 HA 0.06 0.10 0.69 -0.75 4.13 4.23 2q5zA1 VAL 90 HB 0.02 -0.07 0.15 -0.04 2.12 2.18 2q5zA1 VAL 90 HG13 0.02 0.03 0.03 -0.04 0.97 1.01 2q5zA1 VAL 90 HG23 0.02 0.08 0.05 -0.04 0.95 1.06 2q5zA1 LYS 91 H 0.11 0.37 -0.55 -0.55 8.42 7.80 2q5zA1 LYS 91 HA 0.04 0.10 -0.03 -0.75 4.32 3.69 2q5zA1 LYS 91 HB2 0.05 0.12 0.15 -0.04 1.87 2.16 2q5zA1 LYS 91 HB3 0.09 0.02 0.07 -0.04 1.79 1.92 2q5zA1 LYS 91 HG2 0.04 -0.04 0.09 -0.04 1.46 1.50 2q5zA1 LYS 91 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2q5zA1 LYS 91 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.61 2q5zA1 LYS 91 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2q5zA1 LYS 91 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2q5zA1 LYS 91 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2q5zA1 TYR 92 H -0.00 0.05 0.02 -0.55 8.29 7.80 2q5zA1 TYR 92 HA 0.00 0.02 0.11 -0.75 4.56 3.93 2q5zA1 TYR 92 HB2 0.00 0.01 -0.00 -0.04 3.06 3.02 2q5zA1 TYR 92 HB3 0.00 0.14 -0.01 -0.04 2.98 3.07 2q5zA1 TYR 92 HD2 0.00 0.07 0.02 -0.04 7.15 7.20 2q5zA1 TYR 92 HE2 0.00 -0.02 0.01 -0.04 6.85 6.80