============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 24 0.840 34.661 -20.869 -3.298 -99.200 -91.000 HIS 35 0.900 44.493 -16.580 -6.144 -99.200 -91.000 HIS 37 0.900 42.399 -13.218 -16.015 -99.200 -91.000 PHE 45 1.000 34.588 -22.865 -13.482 -99.200 -91.000 TYR 47 0.840 35.135 -16.970 -23.830 -99.200 -91.000 TYR 54 0.840 24.194 -18.788 -20.239 -99.200 -91.000 HIS 55 0.900 27.100 -21.024 -24.270 -99.200 -91.000 TYR 58 0.840 21.674 -23.334 -18.794 -99.200 -91.000 HIS 70 0.900 21.790 -22.415 -10.852 -99.200 -91.000 HIS 91 0.900 38.255 -10.101 -7.107 -99.200 -91.000 PHE 93 1.000 31.154 -15.008 -14.596 -99.200 -91.000 TYR 94 0.840 35.718 -15.720 -6.905 -99.200 -91.000 PHE 106 1.000 31.543 -19.786 -9.220 -99.200 -91.000 PHE 110 1.000 36.851 -22.194 -7.972 -99.200 -91.000 HIS 124 0.900 31.700 -40.987 -12.475 -99.200 -91.000 TYR 127 0.840 29.201 -30.309 -2.787 -99.200 -91.000 PHE 131 1.000 33.774 -32.708 -4.091 -99.200 -91.000 TYR 138 0.840 43.093 -30.535 -2.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qeoA1 GLU 1 HA 0.00 -0.15 0.23 -0.75 4.29 3.62 2qeoA1 GLU 1 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 2qeoA1 GLU 1 HB3 -0.00 0.02 0.05 -0.04 1.99 2.02 2qeoA1 GLU 1 HG2 0.01 0.07 -0.25 -0.04 2.34 2.13 2qeoA1 GLU 1 HG3 0.02 -0.11 -0.07 -0.04 2.34 2.14 2qeoA1 THR 2 H 0.01 -0.02 0.12 -0.55 8.28 7.84 2qeoA1 THR 2 HA -0.02 0.35 0.69 -0.75 4.39 4.66 2qeoA1 THR 2 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2qeoA1 THR 2 HG23 0.00 0.06 -0.01 -0.04 1.22 1.23 2qeoA1 VAL 3 H 0.00 0.26 0.16 -0.55 8.24 8.12 2qeoA1 VAL 3 HA 0.03 0.11 0.45 -0.75 4.13 3.97 2qeoA1 VAL 3 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 2qeoA1 VAL 3 HG13 0.16 0.01 -0.12 -0.04 0.97 0.98 2qeoA1 VAL 3 HG23 -0.00 0.03 0.05 -0.04 0.95 0.99 2qeoA1 GLN 4 H 0.07 0.11 -0.10 -0.55 8.47 8.00 2qeoA1 GLN 4 HA 0.07 0.12 0.44 -0.75 4.36 4.24 2qeoA1 GLN 4 HB2 0.09 0.06 0.07 -0.04 2.15 2.32 2qeoA1 GLN 4 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 2qeoA1 GLN 4 HG2 0.03 0.00 -0.21 -0.04 2.40 2.18 2qeoA1 GLN 4 HG3 0.03 0.01 -0.01 -0.04 2.39 2.38 2qeoA1 GLN 4 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 2qeoA1 GLN 4 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2qeoA1 ASP 5 H 0.04 0.03 -0.31 -0.55 8.40 7.61 2qeoA1 ASP 5 HA 0.03 0.08 0.45 -0.75 4.63 4.43 2qeoA1 ASP 5 HB2 0.02 0.15 0.09 -0.04 2.71 2.93 2qeoA1 ASP 5 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 2qeoA1 CYS 6 H 0.05 0.47 -0.23 -0.55 8.50 8.25 2qeoA1 CYS 6 HA 0.08 0.02 0.26 -0.75 4.58 4.19 2qeoA1 CYS 6 HB2 0.11 0.14 0.06 -0.04 2.97 3.23 2qeoA1 CYS 6 HB3 0.13 -0.04 -0.06 -0.04 2.97 2.96 2qeoA1 GLU 7 H 0.11 0.43 -0.24 -0.55 8.60 8.36 2qeoA1 GLU 7 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2qeoA1 GLU 7 HB2 0.06 0.08 0.09 -0.04 2.09 2.27 2qeoA1 GLU 7 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 2qeoA1 GLU 7 HG2 0.16 -0.06 -0.02 -0.04 2.34 2.38 2qeoA1 GLU 7 HG3 0.20 0.21 0.04 -0.04 2.34 2.76 2qeoA1 ASN 8 H 0.04 0.39 -0.29 -0.55 8.53 8.13 2qeoA1 ASN 8 HA 0.00 0.02 0.47 -0.75 4.76 4.50 2qeoA1 ASN 8 HB2 0.02 0.15 0.16 -0.04 2.88 3.17 2qeoA1 ASN 8 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 2qeoA1 ASN 8 HD21 0.01 -0.06 -0.06 -0.04 7.03 6.88 2qeoA1 ASN 8 HD22 0.01 -0.06 -0.02 -0.04 7.74 7.63 2qeoA1 LYS 9 H 0.03 0.32 -0.46 -0.55 8.42 7.76 2qeoA1 LYS 9 HA 0.01 0.15 0.77 -0.75 4.32 4.50 2qeoA1 LYS 9 HB2 0.02 -0.08 0.11 -0.04 1.87 1.87 2qeoA1 LYS 9 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.74 2qeoA1 LYS 9 HG2 0.06 0.21 0.04 -0.04 1.46 1.73 2qeoA1 LYS 9 HG3 0.04 -0.06 -0.13 -0.04 1.46 1.27 2qeoA1 LYS 9 HD2 0.03 -0.06 -0.02 -0.04 1.69 1.60 2qeoA1 LYS 9 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.57 2qeoA1 LYS 9 HE2 0.07 0.01 -0.05 -0.04 2.99 2.97 2qeoA1 LYS 9 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.90 2qeoA1 LEU 10 H -0.02 0.29 -0.46 -0.55 8.37 7.63 2qeoA1 LEU 10 HA -0.05 0.04 0.64 -0.75 4.35 4.23 2qeoA1 LEU 10 HB2 -0.08 0.28 0.11 -0.04 1.64 1.91 2qeoA1 LEU 10 HB3 -0.11 -0.16 -0.09 -0.04 1.64 1.25 2qeoA1 LEU 10 HG -0.23 0.11 0.07 -0.04 1.64 1.55 2qeoA1 LEU 10 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.52 2qeoA1 LEU 10 HD23 -0.49 -0.04 -0.04 -0.04 0.89 0.28 2qeoA1 PRO 11 HA -0.01 0.23 0.58 -0.51 4.44 4.73 2qeoA1 PRO 11 HB2 -0.01 -0.11 0.02 -0.04 2.28 2.14 2qeoA1 PRO 11 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2qeoA1 PRO 11 HG2 -0.02 -0.10 0.06 -0.04 2.03 1.93 2qeoA1 PRO 11 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2qeoA1 PRO 11 HD2 -0.06 0.05 0.21 -0.04 3.68 3.84 2qeoA1 PRO 11 HD3 -0.01 0.28 0.22 -0.04 3.65 4.10 2qeoA1 PRO 12 HA -0.02 0.12 0.29 -0.51 4.44 4.33 2qeoA1 PRO 12 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 2qeoA1 PRO 12 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2qeoA1 PRO 12 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 2qeoA1 PRO 12 HG3 -0.01 0.11 0.12 -0.04 2.03 2.21 2qeoA1 PRO 12 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 2qeoA1 PRO 12 HD3 -0.01 0.24 0.25 -0.04 3.65 4.08 2qeoA1 SER 13 H -0.01 0.09 -0.38 -0.55 8.46 7.61 2qeoA1 SER 13 HA -0.01 0.09 0.27 -0.75 4.49 4.08 2qeoA1 SER 13 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2qeoA1 SER 13 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2qeoA1 LEU 14 H -0.03 0.67 -0.27 -0.55 8.37 8.18 2qeoA1 LEU 14 HA -0.04 0.19 0.93 -0.75 4.35 4.68 2qeoA1 LEU 14 HB2 -0.08 0.08 0.01 -0.04 1.64 1.61 2qeoA1 LEU 14 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.44 2qeoA1 LEU 14 HG -0.03 -0.08 -0.20 -0.04 1.64 1.29 2qeoA1 LEU 14 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 2qeoA1 LEU 14 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2qeoA1 LYS 15 H -0.05 0.46 -0.07 -0.55 8.42 8.20 2qeoA1 LYS 15 HA -0.06 0.08 0.52 -0.75 4.32 4.10 2qeoA1 LYS 15 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.73 2qeoA1 LYS 15 HB3 -0.03 0.00 -0.09 -0.04 1.79 1.63 2qeoA1 LYS 15 HG2 -0.04 0.00 0.05 -0.04 1.46 1.44 2qeoA1 LYS 15 HG3 -0.05 -0.01 -0.06 -0.04 1.46 1.30 2qeoA1 LYS 15 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 2qeoA1 LYS 15 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 2qeoA1 LYS 15 HE2 -0.02 -0.02 0.08 -0.04 2.99 2.99 2qeoA1 LYS 15 HE3 -0.02 0.20 -0.04 -0.04 2.99 3.09 2qeoA1 SER 16 H -0.03 0.40 -0.27 -0.55 8.46 8.02 2qeoA1 SER 16 HA -0.02 0.11 0.50 -0.75 4.49 4.33 2qeoA1 SER 16 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.97 2qeoA1 SER 16 HB3 -0.02 0.04 0.07 -0.04 3.93 3.99 2qeoA1 ARG 17 H -0.03 0.38 -0.76 -0.55 8.46 7.49 2qeoA1 ARG 17 HA -0.02 0.15 0.84 -0.75 4.34 4.56 2qeoA1 ARG 17 HB2 -0.02 0.09 0.08 -0.04 1.90 2.00 2qeoA1 ARG 17 HB3 -0.01 -0.11 0.16 -0.04 1.80 1.80 2qeoA1 ARG 17 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.53 2qeoA1 ARG 17 HG3 -0.01 -0.02 -0.26 -0.04 1.67 1.34 2qeoA1 ARG 17 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 2qeoA1 ARG 17 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 2qeoA1 LEU 18 H -0.04 0.43 -0.24 -0.55 8.37 7.98 2qeoA1 LEU 18 HA -0.05 0.02 0.42 -0.75 4.35 3.99 2qeoA1 LEU 18 HB2 -0.04 0.16 0.19 -0.04 1.64 1.91 2qeoA1 LEU 18 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 2qeoA1 LEU 18 HG -0.02 -0.03 -0.18 -0.04 1.64 1.37 2qeoA1 LEU 18 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.89 2qeoA1 LEU 18 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 2qeoA1 CYS 19 H -0.02 0.15 -0.40 -0.55 8.50 7.68 2qeoA1 CYS 19 HA -0.02 0.09 0.14 -0.75 4.58 4.04 2qeoA1 CYS 19 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.91 2qeoA1 CYS 19 HB3 -0.01 0.04 -0.00 -0.04 2.97 2.95 2qeoA1 GLU 20 H -0.01 0.14 -0.20 -0.55 8.60 7.99 2qeoA1 GLU 20 HA 0.00 0.05 0.48 -0.75 4.29 4.08 2qeoA1 GLU 20 HB2 0.00 0.17 0.14 -0.04 2.09 2.36 2qeoA1 GLU 20 HB3 0.02 -0.01 -0.07 -0.04 1.99 1.88 2qeoA1 GLU 20 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 2qeoA1 GLU 20 HG3 0.00 -0.05 0.03 -0.04 2.34 2.28 2qeoA1 ILE 21 H -0.01 0.53 -0.07 -0.55 8.25 8.15 2qeoA1 ILE 21 HA 0.02 0.08 0.42 -0.75 4.18 3.94 2qeoA1 ILE 21 HB -0.03 0.16 0.14 -0.04 1.89 2.12 2qeoA1 ILE 21 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39 2qeoA1 ILE 21 HG13 -0.03 0.23 -0.03 -0.04 1.21 1.34 2qeoA1 ILE 21 HG23 0.06 -0.02 -0.11 -0.04 0.93 0.82 2qeoA1 ILE 21 HD13 -0.14 -0.03 -0.10 -0.04 0.88 0.57 2qeoA1 ARG 22 H -0.05 0.51 -0.31 -0.55 8.46 8.06 2qeoA1 ARG 22 HA -0.24 0.03 0.28 -0.75 4.34 3.67 2qeoA1 ARG 22 HB2 -0.04 0.07 0.02 -0.04 1.90 1.91 2qeoA1 ARG 22 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.68 2qeoA1 ARG 22 HG2 0.00 -0.06 -0.05 -0.04 1.67 1.53 2qeoA1 ARG 22 HG3 -0.01 0.09 -0.02 -0.04 1.67 1.69 2qeoA1 ARG 22 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.11 2qeoA1 ARG 22 HD3 0.01 0.02 -0.12 -0.04 3.22 3.08 2qeoA1 ARG 23 H -0.07 0.37 -0.25 -0.55 8.46 7.96 2qeoA1 ARG 23 HA 0.00 0.13 0.85 -0.75 4.34 4.57 2qeoA1 ARG 23 HB2 0.02 -0.02 0.04 -0.04 1.90 1.90 2qeoA1 ARG 23 HB3 0.05 -0.07 0.15 -0.04 1.80 1.89 2qeoA1 ARG 23 HG2 0.01 -0.03 -0.00 -0.04 1.67 1.61 2qeoA1 ARG 23 HG3 -0.01 0.50 0.14 -0.04 1.67 2.26 2qeoA1 ARG 23 HD2 0.03 -0.05 0.01 -0.04 3.22 3.16 2qeoA1 ARG 23 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 2qeoA1 TYR 24 H -0.22 0.45 -0.36 -0.55 8.29 7.61 2qeoA1 TYR 24 HA 0.07 0.08 0.26 -0.75 4.56 4.21 2qeoA1 TYR 24 HB2 -0.08 0.26 0.01 -0.04 3.06 3.21 2qeoA1 TYR 24 HB3 -0.14 -0.10 0.12 -0.04 2.98 2.82 2qeoA1 TYR 24 HD2 -0.17 0.03 -0.23 -0.04 7.15 6.74 2qeoA1 TYR 24 HE2 -0.71 -0.03 -0.05 -0.04 6.85 6.01 2qeoA1 GLU 25 H 0.06 0.42 -0.19 -0.55 8.60 8.34 2qeoA1 GLU 25 HA 0.07 0.05 0.69 -0.75 4.29 4.35 2qeoA1 GLU 25 HB2 0.05 -0.07 -0.14 -0.04 2.09 1.88 2qeoA1 GLU 25 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.96 2qeoA1 GLU 25 HG2 0.05 0.05 -0.10 -0.04 2.34 2.29 2qeoA1 GLU 25 HG3 0.03 0.13 -0.04 -0.04 2.34 2.42 2qeoA1 ILE 26 H 0.08 0.11 0.09 -0.55 8.25 7.98 2qeoA1 ILE 26 HA 0.24 0.10 0.48 -0.75 4.18 4.24 2qeoA1 ILE 26 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 2qeoA1 ILE 26 HG12 0.06 0.04 0.05 -0.04 1.49 1.60 2qeoA1 ILE 26 HG13 0.05 -0.02 0.00 -0.04 1.21 1.20 2qeoA1 ILE 26 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.79 2qeoA1 ILE 26 HD13 0.15 0.02 -0.15 -0.04 0.88 0.87 2qeoA1 ILE 27 H 0.22 0.25 0.10 -0.55 8.25 8.28 2qeoA1 ILE 27 HA 0.08 0.13 0.77 -0.75 4.18 4.41 2qeoA1 ILE 27 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 2qeoA1 ILE 27 HG12 0.05 0.03 -0.12 -0.04 1.49 1.41 2qeoA1 ILE 27 HG13 0.07 0.06 -0.69 -0.04 1.21 0.61 2qeoA1 ILE 27 HG23 0.05 0.02 -0.12 -0.04 0.93 0.83 2qeoA1 ILE 27 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 2qeoA1 GLU 28 H 0.07 0.14 0.06 -0.55 8.60 8.33 2qeoA1 GLU 28 HA 0.15 0.11 0.51 -0.75 4.29 4.31 2qeoA1 GLU 28 HB2 0.05 0.02 0.05 -0.04 2.09 2.16 2qeoA1 GLU 28 HB3 0.05 -0.03 0.06 -0.04 1.99 2.03 2qeoA1 GLU 28 HG2 0.04 0.00 -0.07 -0.04 2.34 2.27 2qeoA1 GLU 28 HG3 0.02 0.03 -0.02 -0.04 2.34 2.33 2qeoA1 GLY 29 H 0.11 0.17 0.16 -0.55 8.43 8.33 2qeoA1 GLY 29 HA2 0.06 0.10 0.31 -0.51 4.01 3.96 2qeoA1 GLY 29 HA3 0.06 0.20 0.88 -0.51 4.01 4.65 2qeoA1 PRO 30 HA 0.06 0.14 0.60 -0.51 4.44 4.73 2qeoA1 PRO 30 HB2 0.03 0.08 0.02 -0.04 2.28 2.37 2qeoA1 PRO 30 HB3 0.03 0.07 0.12 -0.04 2.02 2.20 2qeoA1 PRO 30 HG2 0.02 0.07 0.10 -0.04 2.03 2.19 2qeoA1 PRO 30 HG3 0.03 0.09 0.10 -0.04 2.03 2.20 2qeoA1 PRO 30 HD2 0.03 0.12 0.25 -0.04 3.68 4.05 2qeoA1 PRO 30 HD3 0.04 0.16 0.21 -0.04 3.65 4.02 2qeoA1 GLU 31 H 0.03 0.15 -0.06 -0.55 8.60 8.17 2qeoA1 GLU 31 HA 0.03 0.16 0.64 -0.75 4.29 4.36 2qeoA1 GLU 31 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2qeoA1 GLU 31 HB3 0.00 0.07 0.01 -0.04 1.99 2.02 2qeoA1 GLU 31 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 2qeoA1 GLU 31 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2qeoA1 MET 32 H 0.05 0.10 -0.35 -0.55 8.47 7.72 2qeoA1 MET 32 HA -0.00 0.10 0.61 -0.75 4.52 4.47 2qeoA1 MET 32 HB2 0.12 0.02 -0.10 -0.04 2.15 2.14 2qeoA1 MET 32 HB3 -0.10 0.04 -0.00 -0.04 2.03 1.93 2qeoA1 MET 32 HG2 0.02 -0.12 -0.16 -0.04 2.63 2.33 2qeoA1 MET 32 HG3 0.06 0.10 -0.15 -0.04 2.56 2.54 2qeoA1 MET 32 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 2qeoA1 ASP 33 H 0.12 0.53 -0.01 -0.55 8.40 8.49 2qeoA1 ASP 33 HA 0.17 -0.05 0.53 -0.75 4.63 4.53 2qeoA1 ASP 33 HB2 0.08 0.08 0.21 -0.04 2.71 3.05 2qeoA1 ASP 33 HB3 0.11 0.32 0.19 -0.04 2.70 3.28 2qeoA1 LYS 34 H 0.04 0.30 -0.43 -0.55 8.42 7.78 2qeoA1 LYS 34 HA 0.03 0.05 0.40 -0.75 4.32 4.04 2qeoA1 LYS 34 HB2 0.04 0.11 0.23 -0.04 1.87 2.21 2qeoA1 LYS 34 HB3 0.04 0.00 -0.01 -0.04 1.79 1.78 2qeoA1 LYS 34 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.43 2qeoA1 LYS 34 HG3 0.02 0.18 0.13 -0.04 1.46 1.75 2qeoA1 LYS 34 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2qeoA1 LYS 34 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 2qeoA1 LYS 34 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 2qeoA1 LYS 34 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2qeoA1 HIS 35 H 0.09 0.46 -0.06 -0.55 8.41 8.35 2qeoA1 HIS 35 HA -0.00 0.06 0.29 -0.75 4.63 4.22 2qeoA1 HIS 35 HB2 -0.03 0.06 0.10 -0.04 3.26 3.34 2qeoA1 HIS 35 HB3 -0.09 -0.00 0.17 -0.04 3.20 3.24 2qeoA1 HIS 35 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.72 2qeoA1 HIS 35 HE1 0.01 -0.00 -0.22 -0.04 7.75 7.50 2qeoA1 ILE 36 H -0.15 0.64 -0.16 -0.55 8.25 8.03 2qeoA1 ILE 36 HA -0.37 0.03 0.38 -0.75 4.18 3.47 2qeoA1 ILE 36 HB -0.32 0.02 0.02 -0.04 1.89 1.57 2qeoA1 ILE 36 HG12 -0.48 0.22 0.08 -0.04 1.49 1.27 2qeoA1 ILE 36 HG13 -0.81 -0.03 -0.02 -0.04 1.21 0.31 2qeoA1 ILE 36 HG23 -0.51 -0.01 -0.15 -0.04 0.93 0.22 2qeoA1 ILE 36 HD13 -0.46 -0.00 -0.08 -0.04 0.88 0.29 2qeoA1 HIS 37 H 0.06 0.49 -0.29 -0.55 8.41 8.12 2qeoA1 HIS 37 HA 0.03 -0.06 0.54 -0.75 4.63 4.39 2qeoA1 HIS 37 HB2 0.03 0.01 0.12 -0.04 3.26 3.39 2qeoA1 HIS 37 HB3 0.00 0.23 0.14 -0.04 3.20 3.53 2qeoA1 HIS 37 HD2 0.01 0.02 -0.31 -0.04 6.97 6.64 2qeoA1 HIS 37 HE1 0.04 0.07 -0.24 -0.04 7.75 7.59 2qeoA1 CYS 38 H 0.05 0.50 -0.24 -0.55 8.50 8.26 2qeoA1 CYS 38 HA 0.05 0.02 0.40 -0.75 4.58 4.31 2qeoA1 CYS 38 HB2 0.06 0.04 0.09 -0.04 2.97 3.11 2qeoA1 CYS 38 HB3 -0.06 0.19 0.15 -0.04 2.97 3.20 2qeoA1 VAL 39 H -0.18 0.46 -0.06 -0.55 8.24 7.90 2qeoA1 VAL 39 HA -0.05 0.06 0.42 -0.75 4.13 3.81 2qeoA1 VAL 39 HB 0.16 -0.04 0.02 -0.04 2.12 2.23 2qeoA1 VAL 39 HG13 -0.27 0.04 -0.01 -0.04 0.97 0.68 2qeoA1 VAL 39 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 2qeoA1 MET 40 H -0.01 0.58 -0.17 -0.55 8.47 8.32 2qeoA1 MET 40 HA 0.25 0.02 0.33 -0.75 4.52 4.36 2qeoA1 MET 40 HB2 0.01 0.14 0.11 -0.04 2.15 2.38 2qeoA1 MET 40 HB3 0.19 -0.11 -0.09 -0.04 2.03 1.98 2qeoA1 MET 40 HG2 0.15 0.11 0.03 -0.04 2.63 2.87 2qeoA1 MET 40 HG3 0.27 -0.04 -0.11 -0.04 2.56 2.64 2qeoA1 MET 40 HE3 0.54 -0.01 -0.10 -0.04 2.10 2.49 2qeoA1 ARG 41 H -0.14 0.61 -0.19 -0.55 8.46 8.18 2qeoA1 ARG 41 HA -0.13 0.03 0.65 -0.75 4.34 4.14 2qeoA1 ARG 41 HB2 -0.10 0.13 0.11 -0.04 1.90 2.01 2qeoA1 ARG 41 HB3 -0.07 -0.02 -0.05 -0.04 1.80 1.62 2qeoA1 ARG 41 HG2 -0.51 0.01 -0.02 -0.04 1.67 1.11 2qeoA1 ARG 41 HG3 -0.16 -0.04 -0.05 -0.04 1.67 1.38 2qeoA1 ARG 41 HD2 -0.11 0.07 -0.05 -0.04 3.22 3.09 2qeoA1 ARG 41 HD3 -0.10 0.12 -0.40 -0.04 3.22 2.81 2qeoA1 ALA 42 H -0.08 0.46 -0.18 -0.55 8.40 8.04 2qeoA1 ALA 42 HA -0.09 0.13 0.50 -0.75 4.34 4.12 2qeoA1 ALA 42 HB3 -0.07 -0.03 0.08 -0.04 1.41 1.35 2qeoA1 LEU 43 H -0.25 0.29 -0.38 -0.55 8.37 7.48 2qeoA1 LEU 43 HA -0.38 0.17 0.81 -0.75 4.35 4.20 2qeoA1 LEU 43 HB2 -0.74 -0.02 0.01 -0.04 1.64 0.85 2qeoA1 LEU 43 HB3 -0.89 -0.03 0.08 -0.04 1.64 0.76 2qeoA1 LEU 43 HG -0.34 0.10 -0.05 -0.04 1.64 1.30 2qeoA1 LEU 43 HD13 -1.09 -0.02 -0.03 -0.04 0.93 -0.25 2qeoA1 LEU 43 HD23 -0.24 0.02 -0.17 -0.04 0.89 0.46 2qeoA1 ASP 44 H -0.28 0.22 -0.26 -0.55 8.40 7.53 2qeoA1 ASP 44 HA -0.19 0.10 0.30 -0.75 4.63 4.09 2qeoA1 ASP 44 HB2 -0.32 0.26 -0.80 -0.04 2.71 1.81 2qeoA1 ASP 44 HB3 -0.19 -0.10 0.16 -0.04 2.70 2.52 2qeoA1 PHE 45 H -0.12 0.60 0.11 -0.55 8.34 8.39 2qeoA1 PHE 45 HA 0.01 0.10 0.31 -0.75 4.62 4.29 2qeoA1 PHE 45 HB2 0.15 0.03 0.03 -0.04 3.15 3.32 2qeoA1 PHE 45 HB3 0.25 -0.12 0.03 -0.04 3.06 3.17 2qeoA1 PHE 45 HD2 0.11 -0.04 -0.11 -0.04 7.28 7.20 2qeoA1 PHE 45 HE2 -0.23 0.02 -0.04 -0.04 7.38 7.09 2qeoA1 PHE 45 HZ -0.07 0.03 -0.15 -0.04 7.32 7.08 2qeoA1 VAL 46 H -0.04 0.29 -0.22 -0.55 8.24 7.72 2qeoA1 VAL 46 HA -0.09 0.13 0.78 -0.75 4.13 4.19 2qeoA1 VAL 46 HB -0.02 -0.04 -0.54 -0.04 2.12 1.48 2qeoA1 VAL 46 HG13 0.09 -0.04 -0.38 -0.04 0.97 0.60 2qeoA1 VAL 46 HG23 -0.12 0.03 -0.35 -0.04 0.95 0.47 2qeoA1 TYR 47 H 0.12 0.55 0.05 -0.55 8.29 8.47 2qeoA1 TYR 47 HA -0.01 0.19 0.61 -0.75 4.56 4.60 2qeoA1 TYR 47 HB2 -0.01 -0.05 0.09 -0.04 3.06 3.04 2qeoA1 TYR 47 HB3 0.01 -0.15 0.15 -0.04 2.98 2.95 2qeoA1 TYR 47 HD2 -0.02 0.11 -0.02 -0.04 7.15 7.18 2qeoA1 TYR 47 HE2 0.02 -0.02 -0.00 -0.04 6.85 6.81 2qeoA1 GLU 48 H 0.20 0.15 0.15 -0.55 8.60 8.56 2qeoA1 GLU 48 HA 0.12 0.18 0.27 -0.75 4.29 4.11 2qeoA1 GLU 48 HB2 0.10 -0.06 0.12 -0.04 2.09 2.21 2qeoA1 GLU 48 HB3 0.09 0.05 0.04 -0.04 1.99 2.13 2qeoA1 GLU 48 HG2 0.07 0.08 0.04 -0.04 2.34 2.49 2qeoA1 GLU 48 HG3 0.09 -0.03 0.09 -0.04 2.34 2.45 2qeoA1 ASP 49 H 0.13 0.00 -0.19 -0.55 8.40 7.80 2qeoA1 ASP 49 HA 0.10 0.18 0.57 -0.75 4.63 4.73 2qeoA1 ASP 49 HB2 0.05 0.03 0.14 -0.04 2.71 2.89 2qeoA1 ASP 49 HB3 0.05 -0.00 0.07 -0.04 2.70 2.78 2qeoA1 GLY 50 H 0.16 0.32 -0.60 -0.55 8.43 7.76 2qeoA1 GLY 50 HA2 0.07 0.12 0.14 -0.51 4.01 3.84 2qeoA1 GLY 50 HA3 0.22 0.05 0.52 -0.51 4.01 4.29 2qeoA1 ARG 51 H 0.09 -0.04 -0.26 -0.55 8.46 7.70 2qeoA1 ARG 51 HA -0.04 0.10 0.44 -0.75 4.34 4.09 2qeoA1 ARG 51 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 2qeoA1 ARG 51 HB3 0.06 -0.13 0.05 -0.04 1.80 1.75 2qeoA1 ARG 51 HG2 -0.03 0.29 -0.15 -0.04 1.67 1.74 2qeoA1 ARG 51 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 2qeoA1 ARG 51 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2qeoA1 ARG 51 HD3 -0.04 0.03 -0.01 -0.04 3.22 3.16 2qeoA1 GLY 52 H -0.52 0.12 0.18 -0.55 8.43 7.66 2qeoA1 GLY 52 HA2 -0.77 0.19 0.46 -0.51 4.01 3.37 2qeoA1 GLY 52 HA3 -2.25 -0.00 0.30 -0.51 4.01 1.55 2qeoA1 ASP 53 H -0.11 0.79 0.29 -0.55 8.40 8.82 2qeoA1 ASP 53 HA 0.15 0.10 0.91 -0.75 4.63 5.04 2qeoA1 ASP 53 HB2 -0.32 0.03 -0.12 -0.04 2.71 2.26 2qeoA1 ASP 53 HB3 -0.03 0.15 0.06 -0.04 2.70 2.84 2qeoA1 TYR 54 H 0.13 0.28 -0.01 -0.55 8.29 8.13 2qeoA1 TYR 54 HA 0.02 0.07 0.37 -0.75 4.56 4.26 2qeoA1 TYR 54 HB2 -0.12 0.08 0.08 -0.04 3.06 3.06 2qeoA1 TYR 54 HB3 -0.47 -0.00 0.08 -0.04 2.98 2.54 2qeoA1 TYR 54 HD2 -0.32 0.02 -0.19 -0.04 7.15 6.62 2qeoA1 TYR 54 HE2 -0.27 0.06 0.00 -0.04 6.85 6.60 2qeoA1 HIS 55 H 0.14 0.14 -0.34 -0.55 8.41 7.81 2qeoA1 HIS 55 HA 0.19 0.03 0.26 -0.75 4.63 4.36 2qeoA1 HIS 55 HB2 0.11 0.07 -0.01 -0.04 3.26 3.39 2qeoA1 HIS 55 HB3 0.11 0.05 0.11 -0.04 3.20 3.42 2qeoA1 HIS 55 HD2 0.12 0.03 0.00 -0.04 6.97 7.08 2qeoA1 HIS 55 HE1 -0.05 0.02 -0.02 -0.04 7.75 7.66 2qeoA1 LYS 56 H 0.13 0.48 -0.42 -0.55 8.42 8.06 2qeoA1 LYS 56 HA 0.13 0.16 0.75 -0.75 4.32 4.61 2qeoA1 LYS 56 HB2 0.18 0.12 0.11 -0.04 1.87 2.25 2qeoA1 LYS 56 HB3 0.26 0.07 0.09 -0.04 1.79 2.17 2qeoA1 LYS 56 HG2 0.05 -0.23 -0.08 -0.04 1.46 1.16 2qeoA1 LYS 56 HG3 -0.01 0.33 0.08 -0.04 1.46 1.82 2qeoA1 LYS 56 HD2 0.02 0.08 0.05 -0.04 1.69 1.80 2qeoA1 LYS 56 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.64 2qeoA1 LYS 56 HE2 -0.01 -0.12 -0.06 -0.04 2.99 2.77 2qeoA1 LYS 56 HE3 -0.07 0.10 0.01 -0.04 2.99 2.99 2qeoA1 LEU 57 H 0.06 0.10 -0.15 -0.55 8.37 7.84 2qeoA1 LEU 57 HA 0.01 0.24 0.81 -0.75 4.35 4.66 2qeoA1 LEU 57 HB2 -0.01 0.05 0.02 -0.04 1.64 1.66 2qeoA1 LEU 57 HB3 -0.10 -0.07 -0.07 -0.04 1.64 1.37 2qeoA1 LEU 57 HG 0.03 0.07 -0.30 -0.04 1.64 1.40 2qeoA1 LEU 57 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2qeoA1 LEU 57 HD23 -0.24 0.01 -0.03 -0.04 0.89 0.58 2qeoA1 TYR 58 H 0.03 0.22 0.17 -0.55 8.29 8.15 2qeoA1 TYR 58 HA -0.25 0.02 0.22 -0.75 4.56 3.79 2qeoA1 TYR 58 HB2 -0.61 0.09 0.12 -0.04 3.06 2.62 2qeoA1 TYR 58 HB3 -0.07 -0.02 0.15 -0.04 2.98 3.00 2qeoA1 TYR 58 HD2 -0.13 -0.00 -0.08 -0.04 7.15 6.91 2qeoA1 TYR 58 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.83 2qeoA1 ASP 59 H 0.13 0.16 -0.08 -0.55 8.40 8.06 2qeoA1 ASP 59 HA -0.14 0.04 0.36 -0.75 4.63 4.13 2qeoA1 ASP 59 HB2 0.09 0.08 0.07 -0.04 2.71 2.91 2qeoA1 ASP 59 HB3 0.03 0.04 -0.07 -0.04 2.70 2.66 2qeoA1 PRO 60 HA -0.04 0.06 0.39 -0.51 4.44 4.35 2qeoA1 PRO 60 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.26 2qeoA1 PRO 60 HB3 0.01 0.08 0.04 -0.04 2.02 2.10 2qeoA1 PRO 60 HG2 0.08 0.33 -0.14 -0.04 2.03 2.26 2qeoA1 PRO 60 HG3 0.04 0.06 -0.01 -0.04 2.03 2.08 2qeoA1 PRO 60 HD2 0.02 -0.14 -0.53 -0.04 3.68 2.99 2qeoA1 PRO 60 HD3 0.05 0.10 -0.02 -0.04 3.65 3.74 2qeoA1 LEU 61 H -0.18 0.55 -0.41 -0.55 8.37 7.78 2qeoA1 LEU 61 HA -0.28 0.03 0.46 -0.75 4.35 3.81 2qeoA1 LEU 61 HB2 -0.44 0.14 0.19 -0.04 1.64 1.49 2qeoA1 LEU 61 HB3 -1.20 -0.10 -0.00 -0.04 1.64 0.30 2qeoA1 LEU 61 HG -0.20 0.12 0.05 -0.04 1.64 1.56 2qeoA1 LEU 61 HD13 -0.26 -0.06 -0.10 -0.04 0.93 0.47 2qeoA1 LEU 61 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.48 2qeoA1 ASN 62 H -0.31 0.53 0.08 -0.55 8.53 8.28 2qeoA1 ASN 62 HA -0.01 0.23 0.47 -0.75 4.76 4.70 2qeoA1 ASN 62 HB2 -0.27 0.08 0.14 -0.04 2.88 2.78 2qeoA1 ASN 62 HB3 -0.12 -0.08 0.02 -0.04 2.79 2.57 2qeoA1 ASN 62 HD21 -0.83 -0.20 0.05 -0.04 7.03 6.01 2qeoA1 ASN 62 HD22 -1.02 0.42 0.05 -0.04 7.74 7.15 2qeoA1 ILE 63 H -0.10 0.63 -0.26 -0.55 8.25 7.97 2qeoA1 ILE 63 HA -0.03 0.00 0.47 -0.75 4.18 3.87 2qeoA1 ILE 63 HB -0.05 0.07 0.07 -0.04 1.89 1.94 2qeoA1 ILE 63 HG12 -0.01 -0.05 -0.04 -0.04 1.49 1.34 2qeoA1 ILE 63 HG13 -0.04 0.02 -0.09 -0.04 1.21 1.06 2qeoA1 ILE 63 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2qeoA1 ILE 63 HD13 -0.00 -0.03 -0.22 -0.04 0.88 0.58 2qeoA1 ILE 64 H -0.08 0.43 -0.13 -0.55 8.25 7.91 2qeoA1 ILE 64 HA -0.04 -0.01 0.61 -0.75 4.18 3.99 2qeoA1 ILE 64 HB -0.11 0.09 0.21 -0.04 1.89 2.04 2qeoA1 ILE 64 HG12 -0.08 0.34 0.17 -0.04 1.49 1.88 2qeoA1 ILE 64 HG13 -0.10 -0.07 0.01 -0.04 1.21 1.01 2qeoA1 ILE 64 HG23 -0.12 -0.04 -0.04 -0.04 0.93 0.70 2qeoA1 ILE 64 HD13 -0.04 -0.02 0.01 -0.04 0.88 0.79 2qeoA1 GLU 65 H -0.04 0.67 -0.03 -0.55 8.60 8.66 2qeoA1 GLU 65 HA -0.00 0.05 0.35 -0.75 4.29 3.94 2qeoA1 GLU 65 HB2 -0.01 0.06 -0.15 -0.04 2.09 1.95 2qeoA1 GLU 65 HB3 0.07 -0.08 0.03 -0.04 1.99 1.97 2qeoA1 GLU 65 HG2 -0.00 0.02 -0.14 -0.04 2.34 2.18 2qeoA1 GLU 65 HG3 -0.01 0.02 0.10 -0.04 2.34 2.42 2qeoA1 LEU 66 H -0.00 0.12 0.11 -0.55 8.37 8.04 2qeoA1 LEU 66 HA 0.01 0.04 0.56 -0.75 4.35 4.22 2qeoA1 LEU 66 HB2 -0.01 0.17 0.13 -0.04 1.64 1.89 2qeoA1 LEU 66 HB3 -0.01 -0.04 0.18 -0.04 1.64 1.72 2qeoA1 LEU 66 HG -0.02 -0.10 -0.19 -0.04 1.64 1.29 2qeoA1 LEU 66 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2qeoA1 LEU 66 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 2qeoA1 ASP 67 H -0.01 0.19 0.15 -0.55 8.40 8.19 2qeoA1 ASP 67 HA -0.12 0.10 0.81 -0.75 4.63 4.67 2qeoA1 ASP 67 HB2 -0.23 0.22 -0.51 -0.04 2.71 2.14 2qeoA1 ASP 67 HB3 -1.10 -0.02 0.04 -0.04 2.70 1.58 2qeoA1 LYS 68 H -0.07 0.27 0.17 -0.55 8.42 8.24 2qeoA1 LYS 68 HA 0.02 0.10 0.47 -0.75 4.32 4.15 2qeoA1 LYS 68 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 2qeoA1 LYS 68 HB3 0.01 0.06 0.14 -0.04 1.79 1.96 2qeoA1 LYS 68 HG2 -0.04 -0.01 0.11 -0.04 1.46 1.48 2qeoA1 LYS 68 HG3 -0.03 0.01 -0.13 -0.04 1.46 1.27 2qeoA1 LYS 68 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 2qeoA1 LYS 68 HD3 -0.00 0.03 0.04 -0.04 1.68 1.70 2qeoA1 LYS 68 HE2 -0.02 0.03 0.02 -0.04 2.99 2.98 2qeoA1 LYS 68 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2qeoA1 ARG 69 H -0.18 0.08 -0.57 -0.55 8.46 7.23 2qeoA1 ARG 69 HA -0.04 0.10 0.49 -0.75 4.34 4.14 2qeoA1 ARG 69 HB2 -0.20 0.06 -0.02 -0.04 1.90 1.69 2qeoA1 ARG 69 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.69 2qeoA1 ARG 69 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.60 2qeoA1 ARG 69 HG3 -0.08 -0.06 -0.03 -0.04 1.67 1.46 2qeoA1 ARG 69 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.11 2qeoA1 ARG 69 HD3 -0.05 0.05 0.00 -0.04 3.22 3.17 2qeoA1 HIS 70 H -0.26 0.46 -0.19 -0.55 8.41 7.88 2qeoA1 HIS 70 HA -0.07 0.03 0.46 -0.75 4.63 4.30 2qeoA1 HIS 70 HB2 -0.13 0.05 0.17 -0.04 3.26 3.31 2qeoA1 HIS 70 HB3 -0.14 0.02 0.02 -0.04 3.20 3.06 2qeoA1 HIS 70 HD2 -0.15 -0.07 0.07 -0.04 6.97 6.78 2qeoA1 HIS 70 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.63 2qeoA1 ASP 71 H 0.17 0.20 -0.13 -0.55 8.40 8.09 2qeoA1 ASP 71 HA 0.27 0.04 0.44 -0.75 4.63 4.62 2qeoA1 ASP 71 HB2 0.37 0.01 0.12 -0.04 2.71 3.17 2qeoA1 ASP 71 HB3 0.16 0.17 0.16 -0.04 2.70 3.15 2qeoA1 VAL 72 H 0.08 0.27 -0.13 -0.55 8.24 7.91 2qeoA1 VAL 72 HA 0.07 0.04 0.43 -0.75 4.13 3.91 2qeoA1 VAL 72 HB 0.01 0.07 0.14 -0.04 2.12 2.30 2qeoA1 VAL 72 HG13 0.01 -0.00 -0.05 -0.04 0.97 0.89 2qeoA1 VAL 72 HG23 0.03 0.04 0.08 -0.04 0.95 1.05 2qeoA1 ASN 73 H 0.04 0.61 -0.17 -0.55 8.53 8.45 2qeoA1 ASN 73 HA -0.00 0.03 0.44 -0.75 4.76 4.47 2qeoA1 ASN 73 HB2 0.01 0.10 0.19 -0.04 2.88 3.13 2qeoA1 ASN 73 HB3 -0.06 -0.01 0.03 -0.04 2.79 2.71 2qeoA1 ASN 73 HD21 -0.05 -0.09 -0.03 -0.04 7.03 6.82 2qeoA1 ASN 73 HD22 -0.01 0.02 -0.14 -0.04 7.74 7.57 2qeoA1 LEU 74 H 0.05 0.71 0.01 -0.55 8.37 8.59 2qeoA1 LEU 74 HA 0.08 0.03 0.50 -0.75 4.35 4.21 2qeoA1 LEU 74 HB2 0.05 0.14 0.18 -0.04 1.64 1.97 2qeoA1 LEU 74 HB3 0.14 -0.09 0.00 -0.04 1.64 1.65 2qeoA1 LEU 74 HG -0.07 0.08 0.03 -0.04 1.64 1.64 2qeoA1 LEU 74 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.38 2qeoA1 LEU 74 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 2qeoA1 GLU 75 H 0.16 0.48 -0.23 -0.55 8.60 8.47 2qeoA1 GLU 75 HA 0.13 0.01 0.33 -0.75 4.29 4.01 2qeoA1 GLU 75 HB2 0.08 0.08 0.16 -0.04 2.09 2.37 2qeoA1 GLU 75 HB3 0.04 -0.03 0.01 -0.04 1.99 1.98 2qeoA1 GLU 75 HG2 0.23 0.19 0.08 -0.04 2.34 2.80 2qeoA1 GLU 75 HG3 0.06 -0.04 -0.01 -0.04 2.34 2.31 2qeoA1 LYS 76 H 0.06 0.58 0.00 -0.55 8.42 8.51 2qeoA1 LYS 76 HA 0.03 0.02 0.51 -0.75 4.32 4.13 2qeoA1 LYS 76 HB2 0.02 0.07 0.18 -0.04 1.87 2.09 2qeoA1 LYS 76 HB3 0.01 0.10 0.20 -0.04 1.79 2.06 2qeoA1 LYS 76 HG2 0.01 -0.00 -0.18 -0.04 1.46 1.24 2qeoA1 LYS 76 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 2qeoA1 LYS 76 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2qeoA1 LYS 76 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2qeoA1 LYS 76 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 2qeoA1 LYS 76 HE3 -0.03 0.04 -0.01 -0.04 2.99 2.95 2qeoA1 CYS 77 H 0.06 0.61 -0.15 -0.55 8.50 8.47 2qeoA1 CYS 77 HA 0.06 0.01 0.31 -0.75 4.58 4.20 2qeoA1 CYS 77 HB2 -0.04 0.06 0.10 -0.04 2.97 3.05 2qeoA1 CYS 77 HB3 -0.13 0.03 0.11 -0.04 2.97 2.94 2qeoA1 ILE 78 H 0.23 0.59 -0.11 -0.55 8.25 8.41 2qeoA1 ILE 78 HA 0.13 -0.01 0.79 -0.75 4.18 4.33 2qeoA1 ILE 78 HB 0.10 0.07 0.15 -0.04 1.89 2.17 2qeoA1 ILE 78 HG12 -0.14 -0.07 0.03 -0.04 1.49 1.27 2qeoA1 ILE 78 HG13 0.34 0.16 0.10 -0.04 1.21 1.77 2qeoA1 ILE 78 HG23 0.00 -0.02 -0.08 -0.04 0.93 0.79 2qeoA1 ILE 78 HD13 0.15 -0.04 -0.09 -0.04 0.88 0.86 2qeoA1 GLY 79 H 0.08 0.73 -0.04 -0.55 8.43 8.65 2qeoA1 GLY 79 HA2 0.03 -0.05 0.47 -0.51 4.01 3.96 2qeoA1 GLY 79 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 2qeoA1 GLU 80 H 0.07 0.44 -0.15 -0.55 8.60 8.42 2qeoA1 GLU 80 HA 0.04 0.04 0.35 -0.75 4.29 3.96 2qeoA1 GLU 80 HB2 0.07 0.08 0.02 -0.04 2.09 2.22 2qeoA1 GLU 80 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.91 2qeoA1 GLU 80 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.27 2qeoA1 GLU 80 HG3 0.04 0.09 -0.10 -0.04 2.34 2.32 2qeoA1 CYS 81 H 0.12 0.45 -0.14 -0.55 8.50 8.38 2qeoA1 CYS 81 HA 0.09 0.01 0.34 -0.75 4.58 4.27 2qeoA1 CYS 81 HB2 0.14 0.14 0.17 -0.04 2.97 3.39 2qeoA1 CYS 81 HB3 0.23 0.05 0.16 -0.04 2.97 3.38 2qeoA1 VAL 82 H 0.05 0.49 -0.31 -0.55 8.24 7.92 2qeoA1 VAL 82 HA 0.02 0.01 0.43 -0.75 4.13 3.83 2qeoA1 VAL 82 HB 0.02 0.18 0.07 -0.04 2.12 2.35 2qeoA1 VAL 82 HG13 0.00 -0.03 -0.02 -0.04 0.97 0.89 2qeoA1 VAL 82 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 2qeoA1 GLN 83 H 0.04 0.34 -0.58 -0.55 8.47 7.72 2qeoA1 GLN 83 HA 0.02 0.10 0.61 -0.75 4.36 4.33 2qeoA1 GLN 83 HB2 0.02 0.18 0.09 -0.04 2.15 2.40 2qeoA1 GLN 83 HB3 0.02 -0.09 0.11 -0.04 2.02 2.01 2qeoA1 GLN 83 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.28 2qeoA1 GLN 83 HG3 0.02 0.02 -0.12 -0.04 2.39 2.27 2qeoA1 GLN 83 HE21 0.01 -0.07 -0.04 -0.04 6.97 6.83 2qeoA1 GLN 83 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 2qeoA1 VAL 84 H 0.04 0.29 -0.26 -0.55 8.24 7.76 2qeoA1 VAL 84 HA 0.03 0.18 0.95 -0.75 4.13 4.54 2qeoA1 VAL 84 HB 0.04 -0.06 0.07 -0.04 2.12 2.12 2qeoA1 VAL 84 HG13 0.03 0.04 -0.11 -0.04 0.97 0.89 2qeoA1 VAL 84 HG23 0.06 0.08 -0.16 -0.04 0.95 0.90 2qeoA1 PRO 85 HA 0.02 0.07 0.44 -0.51 4.44 4.46 2qeoA1 PRO 85 HB2 0.03 -0.09 0.00 -0.04 2.28 2.18 2qeoA1 PRO 85 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2qeoA1 PRO 85 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2qeoA1 PRO 85 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 2qeoA1 PRO 85 HD2 0.03 0.07 0.18 -0.04 3.68 3.92 2qeoA1 PRO 85 HD3 0.02 0.22 0.20 -0.04 3.65 4.06 2qeoA1 THR 86 H 0.02 0.15 0.22 -0.55 8.28 8.13 2qeoA1 THR 86 HA 0.05 0.21 0.54 -0.75 4.39 4.44 2qeoA1 THR 86 HB 0.02 0.02 0.20 -0.04 4.32 4.52 2qeoA1 THR 86 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 2qeoA1 SER 87 H 0.02 0.06 -0.28 -0.55 8.46 7.72 2qeoA1 SER 87 HA -0.03 0.13 0.30 -0.75 4.49 4.14 2qeoA1 SER 87 HB2 -0.00 0.04 0.10 -0.04 3.95 4.05 2qeoA1 SER 87 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 2qeoA1 GLU 88 H 0.07 0.24 -0.90 -0.55 8.60 7.46 2qeoA1 GLU 88 HA 0.12 0.09 0.57 -0.75 4.29 4.31 2qeoA1 GLU 88 HB2 0.05 -0.11 -0.20 -0.04 2.09 1.80 2qeoA1 GLU 88 HB3 0.06 0.24 -0.09 -0.04 1.99 2.16 2qeoA1 GLU 88 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2qeoA1 GLU 88 HG3 0.07 -0.03 -0.02 -0.04 2.34 2.32 2qeoA1 ARG 89 H 0.11 0.30 -0.07 -0.55 8.46 8.26 2qeoA1 ARG 89 HA 0.11 0.07 0.11 -0.75 4.34 3.88 2qeoA1 ARG 89 HB2 0.08 0.09 0.11 -0.04 1.90 2.14 2qeoA1 ARG 89 HB3 0.13 0.05 0.18 -0.04 1.80 2.12 2qeoA1 ARG 89 HG2 0.08 -0.00 -0.63 -0.04 1.67 1.08 2qeoA1 ARG 89 HG3 0.08 0.09 -0.02 -0.04 1.67 1.78 2qeoA1 ARG 89 HD2 0.06 -0.03 -0.26 -0.04 3.22 2.95 2qeoA1 ARG 89 HD3 0.03 -0.16 -0.27 -0.04 3.22 2.78 2qeoA1 ALA 90 H 0.23 0.17 0.01 -0.55 8.40 8.25 2qeoA1 ALA 90 HA 0.22 0.23 0.49 -0.75 4.34 4.52 2qeoA1 ALA 90 HB3 0.14 0.02 0.01 -0.04 1.41 1.53 2qeoA1 HIS 91 H 0.26 0.16 -0.28 -0.55 8.41 8.00 2qeoA1 HIS 91 HA 0.09 0.05 0.33 -0.75 4.63 4.35 2qeoA1 HIS 91 HB2 0.07 0.05 0.12 -0.04 3.26 3.47 2qeoA1 HIS 91 HB3 0.09 0.10 0.06 -0.04 3.20 3.42 2qeoA1 HIS 91 HD2 0.22 -0.06 0.05 -0.04 6.97 7.13 2qeoA1 HIS 91 HE1 0.07 0.20 -0.02 -0.04 7.75 7.96 2qeoA1 VAL 92 H 0.18 0.54 -0.11 -0.55 8.24 8.29 2qeoA1 VAL 92 HA 0.03 0.00 0.51 -0.75 4.13 3.92 2qeoA1 VAL 92 HB 0.11 0.15 0.08 -0.04 2.12 2.43 2qeoA1 VAL 92 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 2qeoA1 VAL 92 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 2qeoA1 PHE 93 H 0.30 0.56 -0.13 -0.55 8.34 8.52 2qeoA1 PHE 93 HA 0.03 0.07 0.48 -0.75 4.62 4.44 2qeoA1 PHE 93 HB2 0.07 0.02 0.21 -0.04 3.15 3.41 2qeoA1 PHE 93 HB3 0.11 0.20 0.21 -0.04 3.06 3.54 2qeoA1 PHE 93 HD2 0.04 0.13 -0.20 -0.04 7.28 7.21 2qeoA1 PHE 93 HE2 -0.05 0.05 -0.07 -0.04 7.38 7.27 2qeoA1 PHE 93 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 2qeoA1 TYR 94 H 0.35 0.55 -0.19 -0.55 8.29 8.45 2qeoA1 TYR 94 HA -0.24 -0.01 0.32 -0.75 4.56 3.87 2qeoA1 TYR 94 HB2 0.24 0.00 0.04 -0.04 3.06 3.29 2qeoA1 TYR 94 HB3 0.24 0.09 0.18 -0.04 2.98 3.44 2qeoA1 TYR 94 HD2 0.40 0.02 -0.11 -0.04 7.15 7.42 2qeoA1 TYR 94 HE2 0.13 0.01 -0.10 -0.04 6.85 6.85 2qeoA1 LYS 95 H 0.24 0.71 -0.07 -0.55 8.42 8.75 2qeoA1 LYS 95 HA 0.01 0.04 0.42 -0.75 4.32 4.03 2qeoA1 LYS 95 HB2 0.01 0.05 0.18 -0.04 1.87 2.07 2qeoA1 LYS 95 HB3 -0.01 -0.05 -0.03 -0.04 1.79 1.65 2qeoA1 LYS 95 HG2 0.12 -0.03 -0.01 -0.04 1.46 1.50 2qeoA1 LYS 95 HG3 0.18 0.10 0.01 -0.04 1.46 1.71 2qeoA1 LYS 95 HD2 -0.10 -0.02 -0.07 -0.04 1.69 1.47 2qeoA1 LYS 95 HD3 -0.21 -0.06 -0.11 -0.04 1.68 1.26 2qeoA1 LYS 95 HE2 -1.22 -0.03 -0.26 -0.04 2.99 1.44 2qeoA1 LYS 95 HE3 -0.21 0.03 -0.19 -0.04 2.99 2.58 2qeoA1 CYS 96 H -0.05 0.66 -0.25 -0.55 8.50 8.31 2qeoA1 CYS 96 HA -0.07 -0.01 0.35 -0.75 4.58 4.10 2qeoA1 CYS 96 HB2 -0.02 0.00 0.10 -0.04 2.97 3.01 2qeoA1 CYS 96 HB3 -0.09 0.15 0.22 -0.04 2.97 3.21 2qeoA1 LEU 97 H -0.38 0.56 -0.19 -0.55 8.37 7.81 2qeoA1 LEU 97 HA -0.33 -0.08 0.31 -0.75 4.35 3.49 2qeoA1 LEU 97 HB2 -0.81 0.17 0.16 -0.04 1.64 1.12 2qeoA1 LEU 97 HB3 -0.88 -0.02 -0.11 -0.04 1.64 0.59 2qeoA1 LEU 97 HG -1.24 0.07 -0.03 -0.04 1.64 0.40 2qeoA1 LEU 97 HD13 -1.29 -0.01 -0.09 -0.04 0.93 -0.50 2qeoA1 LEU 97 HD23 -0.37 -0.04 -0.11 -0.04 0.89 0.32 2qeoA1 LEU 98 H -0.27 0.57 -0.16 -0.55 8.37 7.98 2qeoA1 LEU 98 HA -0.13 -0.06 0.49 -0.75 4.35 3.89 2qeoA1 LEU 98 HB2 -0.17 0.07 0.14 -0.04 1.64 1.63 2qeoA1 LEU 98 HB3 -0.13 0.00 0.05 -0.04 1.64 1.52 2qeoA1 LEU 98 HG -0.33 0.06 0.06 -0.04 1.64 1.39 2qeoA1 LEU 98 HD13 -0.62 0.01 -0.07 -0.04 0.93 0.21 2qeoA1 LEU 98 HD23 -0.27 -0.01 -0.01 -0.04 0.89 0.56 2qeoA1 LYS 99 H -0.11 0.42 -0.23 -0.55 8.42 7.94 2qeoA1 LYS 99 HA -0.06 0.05 0.50 -0.75 4.32 4.07 2qeoA1 LYS 99 HB2 -0.06 0.08 0.08 -0.04 1.87 1.92 2qeoA1 LYS 99 HB3 -0.04 -0.10 0.07 -0.04 1.79 1.68 2qeoA1 LYS 99 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 2qeoA1 LYS 99 HG3 -0.05 0.15 0.06 -0.04 1.46 1.59 2qeoA1 LYS 99 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2qeoA1 LYS 99 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 2qeoA1 LYS 99 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2qeoA1 LYS 99 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 2qeoA1 SER 100 H -0.11 0.31 -0.30 -0.55 8.46 7.82 2qeoA1 SER 100 HA -0.05 0.09 0.65 -0.75 4.49 4.42 2qeoA1 SER 100 HB2 -0.06 -0.14 0.17 -0.04 3.95 3.88 2qeoA1 SER 100 HB3 -0.09 0.18 0.13 -0.04 3.93 4.11 2qeoA1 THR 101 H -0.05 0.13 0.15 -0.55 8.28 7.97 2qeoA1 THR 101 HA -0.05 0.19 0.47 -0.75 4.39 4.25 2qeoA1 THR 101 HB -0.06 0.02 0.12 -0.04 4.32 4.37 2qeoA1 THR 101 HG23 -0.04 0.02 0.07 -0.04 1.22 1.23 2qeoA1 THR 102 H -0.04 0.06 -0.42 -0.55 8.28 7.33 2qeoA1 THR 102 HA 0.10 0.10 0.56 -0.75 4.39 4.40 2qeoA1 THR 102 HB -0.04 0.05 0.01 -0.04 4.32 4.31 2qeoA1 THR 102 HG23 -0.06 0.01 -0.08 -0.04 1.22 1.05 2qeoA1 GLY 103 H -0.06 0.50 -0.35 -0.55 8.43 7.97 2qeoA1 GLY 103 HA2 -0.05 -0.04 0.14 -0.51 4.01 3.55 2qeoA1 GLY 103 HA3 -0.09 0.35 0.39 -0.51 4.01 4.16 2qeoA1 ARG 104 H -0.06 0.20 -0.26 -0.55 8.46 7.78 2qeoA1 ARG 104 HA -0.14 0.10 0.35 -0.75 4.34 3.90 2qeoA1 ARG 104 HB2 -0.09 -0.00 0.03 -0.04 1.90 1.81 2qeoA1 ARG 104 HB3 -0.07 0.04 0.07 -0.04 1.80 1.80 2qeoA1 ARG 104 HG2 -0.04 0.11 0.03 -0.04 1.67 1.73 2qeoA1 ARG 104 HG3 -0.06 -0.01 -0.11 -0.04 1.67 1.46 2qeoA1 ARG 104 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2qeoA1 ARG 104 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.15 2qeoA1 THR 105 H -0.04 0.20 -0.22 -0.55 8.28 7.68 2qeoA1 THR 105 HA -0.17 0.09 0.65 -0.75 4.39 4.20 2qeoA1 THR 105 HB -0.04 0.03 0.12 -0.04 4.32 4.39 2qeoA1 THR 105 HG23 -0.15 0.03 0.06 -0.04 1.22 1.12 2qeoA1 PHE 106 H 0.01 0.63 -0.03 -0.55 8.34 8.40 2qeoA1 PHE 106 HA -0.22 -0.01 0.53 -0.75 4.62 4.16 2qeoA1 PHE 106 HB2 -0.23 -0.05 -0.02 -0.04 3.15 2.80 2qeoA1 PHE 106 HB3 -0.26 0.19 0.05 -0.04 3.06 3.00 2qeoA1 PHE 106 HD2 -0.35 0.03 -0.07 -0.04 7.28 6.85 2qeoA1 PHE 106 HE2 -0.47 0.03 -0.07 -0.04 7.38 6.83 2qeoA1 PHE 106 HZ 0.34 -0.01 -0.08 -0.04 7.32 7.53 2qeoA1 LYS 107 H -0.34 0.60 -0.12 -0.55 8.42 8.02 2qeoA1 LYS 107 HA -0.92 0.02 0.47 -0.75 4.32 3.14 2qeoA1 LYS 107 HB2 -0.35 0.13 0.08 -0.04 1.87 1.69 2qeoA1 LYS 107 HB3 -0.45 -0.02 -0.04 -0.04 1.79 1.24 2qeoA1 LYS 107 HG2 -1.87 -0.04 -0.00 -0.04 1.46 -0.49 2qeoA1 LYS 107 HG3 -0.55 0.18 0.05 -0.04 1.46 1.10 2qeoA1 LYS 107 HD2 -0.27 -0.03 -0.04 -0.04 1.69 1.31 2qeoA1 LYS 107 HD3 -0.45 0.09 -0.07 -0.04 1.68 1.20 2qeoA1 LYS 107 HE2 -0.19 0.01 -0.08 -0.04 2.99 2.69 2qeoA1 LYS 107 HE3 -0.20 -0.04 -0.05 -0.04 2.99 2.66 2qeoA1 LYS 108 H -0.26 0.31 -0.37 -0.55 8.42 7.55 2qeoA1 LYS 108 HA 0.01 0.03 0.52 -0.75 4.32 4.12 2qeoA1 LYS 108 HB2 -0.30 0.17 0.15 -0.04 1.87 1.85 2qeoA1 LYS 108 HB3 -0.55 -0.07 0.04 -0.04 1.79 1.17 2qeoA1 LYS 108 HG2 -1.00 -0.06 0.03 -0.04 1.46 0.39 2qeoA1 LYS 108 HG3 -0.39 0.28 0.17 -0.04 1.46 1.48 2qeoA1 LYS 108 HD2 -0.39 -0.01 0.05 -0.04 1.69 1.31 2qeoA1 LYS 108 HD3 -1.09 -0.04 0.03 -0.04 1.68 0.54 2qeoA1 LYS 108 HE2 -0.34 0.00 -0.01 -0.04 2.99 2.60 2qeoA1 LYS 108 HE3 -0.22 -0.02 -0.12 -0.04 2.99 2.59 2qeoA1 VAL 109 H -0.15 0.49 -0.04 -0.55 8.24 8.00 2qeoA1 VAL 109 HA -0.03 0.04 0.39 -0.75 4.13 3.78 2qeoA1 VAL 109 HB -0.10 0.07 0.14 -0.04 2.12 2.20 2qeoA1 VAL 109 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 2qeoA1 VAL 109 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 2qeoA1 PHE 110 H -0.11 0.63 -0.16 -0.55 8.34 8.14 2qeoA1 PHE 110 HA 0.25 0.03 0.38 -0.75 4.62 4.52 2qeoA1 PHE 110 HB2 -0.76 0.07 0.07 -0.04 3.15 2.48 2qeoA1 PHE 110 HB3 -0.20 0.12 0.14 -0.04 3.06 3.07 2qeoA1 PHE 110 HD2 0.08 0.01 -0.29 -0.04 7.28 7.04 2qeoA1 PHE 110 HE2 0.25 -0.04 -0.11 -0.04 7.38 7.45 2qeoA1 PHE 110 HZ 0.11 -0.05 -0.09 -0.04 7.32 7.25 2qeoA1 ASP 111 H 0.26 0.64 -0.15 -0.55 8.40 8.61 2qeoA1 ASP 111 HA 0.37 -0.00 0.37 -0.75 4.63 4.62 2qeoA1 ASP 111 HB2 0.40 0.08 0.22 -0.04 2.71 3.37 2qeoA1 ASP 111 HB3 0.54 -0.09 -0.03 -0.04 2.70 3.08 2qeoA1 LEU 112 H 0.13 0.62 -0.27 -0.55 8.37 8.31 2qeoA1 LEU 112 HA -0.07 -0.05 0.24 -0.75 4.35 3.72 2qeoA1 LEU 112 HB2 -0.06 0.15 0.16 -0.04 1.64 1.85 2qeoA1 LEU 112 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 2qeoA1 LEU 112 HG -0.67 -0.07 -0.05 -0.04 1.64 0.80 2qeoA1 LEU 112 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2qeoA1 LEU 112 HD23 -0.81 0.04 -0.25 -0.04 0.89 -0.17 2qeoA1 MET 113 H 0.06 0.41 -0.42 -0.55 8.47 7.97 2qeoA1 MET 113 HA -0.03 0.06 0.60 -0.75 4.52 4.39 2qeoA1 MET 113 HB2 0.04 -0.00 0.08 -0.04 2.15 2.23 2qeoA1 MET 113 HB3 0.05 0.12 0.16 -0.04 2.03 2.32 2qeoA1 MET 113 HG2 -0.33 0.12 0.06 -0.04 2.63 2.43 2qeoA1 MET 113 HG3 -0.24 -0.04 -0.16 -0.04 2.56 2.07 2qeoA1 MET 113 HE3 -0.02 0.00 0.04 -0.04 2.10 2.08 2qeoA1 GLU 114 H -0.01 0.60 0.03 -0.55 8.60 8.68 2qeoA1 GLU 114 HA -0.08 0.04 0.69 -0.75 4.29 4.18 2qeoA1 GLU 114 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 2qeoA1 GLU 114 HB3 0.06 0.13 0.14 -0.04 1.99 2.28 2qeoA1 GLU 114 HG2 -0.02 -0.05 -0.10 -0.04 2.34 2.13 2qeoA1 GLU 114 HG3 0.04 -0.10 0.06 -0.04 2.34 2.30 2qeoA1 LEU 115 H 0.03 0.50 -0.19 -0.55 8.37 8.17 2qeoA1 LEU 115 HA -0.17 0.05 0.40 -0.75 4.35 3.88 2qeoA1 LEU 115 HB2 0.19 0.18 0.06 -0.04 1.64 2.04 2qeoA1 LEU 115 HB3 0.09 -0.06 -0.10 -0.04 1.64 1.53 2qeoA1 LEU 115 HG -0.36 -0.05 -0.03 -0.04 1.64 1.17 2qeoA1 LEU 115 HD13 -0.53 0.02 -0.13 -0.04 0.93 0.25 2qeoA1 LEU 115 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 2qeoA1 LYS 116 H -0.01 0.42 -0.19 -0.55 8.42 8.08 2qeoA1 LYS 116 HA -0.01 0.13 0.52 -0.75 4.32 4.20 2qeoA1 LYS 116 HB2 -0.04 0.03 0.24 -0.04 1.87 2.06 2qeoA1 LYS 116 HB3 -0.02 -0.07 0.01 -0.04 1.79 1.66 2qeoA1 LYS 116 HG2 -0.03 -0.01 -0.19 -0.04 1.46 1.19 2qeoA1 LYS 116 HG3 -0.04 0.05 0.06 -0.04 1.46 1.48 2qeoA1 LYS 116 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.51 2qeoA1 LYS 116 HD3 -0.03 -0.08 0.09 -0.04 1.68 1.62 2qeoA1 LYS 116 HE2 -0.07 -0.06 -0.07 -0.04 2.99 2.75 2qeoA1 LYS 116 HE3 -0.13 -0.08 -0.03 -0.04 2.99 2.71 2qeoA1 LYS 117 H -0.05 0.46 -0.15 -0.55 8.42 8.13 2qeoA1 LYS 117 HA -0.03 0.06 0.56 -0.75 4.32 4.16 2qeoA1 LYS 117 HB2 -0.06 0.09 0.19 -0.04 1.87 2.04 2qeoA1 LYS 117 HB3 -0.05 -0.06 0.09 -0.04 1.79 1.73 2qeoA1 LYS 117 HG2 -0.06 -0.07 0.08 -0.04 1.46 1.37 2qeoA1 LYS 117 HG3 -0.08 0.07 0.15 -0.04 1.46 1.56 2qeoA1 LYS 117 HD2 -0.14 0.01 0.11 -0.04 1.69 1.63 2qeoA1 LYS 117 HD3 -0.10 -0.02 0.10 -0.04 1.68 1.63 2qeoA1 LYS 117 HE2 -0.11 -0.09 0.04 -0.04 2.99 2.78 2qeoA1 LYS 117 HE3 -0.16 -0.01 0.07 -0.04 2.99 2.85 2qeoA1 ALA 118 H -0.03 0.32 -0.35 -0.55 8.40 7.79 2qeoA1 ALA 118 HA 0.02 0.06 0.61 -0.75 4.34 4.27 2qeoA1 ALA 118 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2qeoA1 GLY 119 H -0.01 0.35 -0.59 -0.55 8.43 7.64 2qeoA1 GLY 119 HA2 0.01 0.10 0.31 -0.51 4.01 3.91 2qeoA1 GLY 119 HA3 0.01 0.02 0.39 -0.51 4.01 3.93 2qeoA1 LYS 120 H -0.00 0.32 -0.15 -0.55 8.42 8.03 2qeoA1 LYS 120 HA 0.03 0.09 0.46 -0.75 4.32 4.15 2qeoA1 LYS 120 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 2qeoA1 LYS 120 HB3 0.03 -0.06 0.04 -0.04 1.79 1.76 2qeoA1 LYS 120 HG2 0.04 0.07 -0.20 -0.04 1.46 1.32 2qeoA1 LYS 120 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 2qeoA1 LYS 120 HD2 0.18 -0.04 -0.02 -0.04 1.69 1.76 2qeoA1 LYS 120 HD3 0.08 0.02 -0.07 -0.04 1.68 1.67 2qeoA1 LYS 120 HE2 0.12 0.16 -0.03 -0.04 2.99 3.20 2qeoA1 LYS 120 HE3 0.36 -0.04 -0.02 -0.04 2.99 3.25 2qeoA1 VAL 121 H 0.01 0.30 -0.13 -0.55 8.24 7.87 2qeoA1 VAL 121 HA 0.02 0.17 0.61 -0.75 4.13 4.18 2qeoA1 VAL 121 HB 0.01 -0.03 0.12 -0.04 2.12 2.17 2qeoA1 VAL 121 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.87 2qeoA1 VAL 121 HG23 0.03 0.00 -0.22 -0.04 0.95 0.73 2qeoA1 PRO 122 HA 0.04 0.15 0.58 -0.51 4.44 4.70 2qeoA1 PRO 122 HB2 0.19 -0.11 0.02 -0.04 2.28 2.34 2qeoA1 PRO 122 HB3 0.10 0.09 0.10 -0.04 2.02 2.26 2qeoA1 PRO 122 HG2 -0.29 -0.06 0.02 -0.04 2.03 1.66 2qeoA1 PRO 122 HG3 -0.07 0.06 0.04 -0.04 2.03 2.02 2qeoA1 PRO 122 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 2qeoA1 PRO 122 HD3 -0.00 0.19 0.12 -0.04 3.65 3.92 2qeoA1 GLN 123 H 0.09 0.14 0.17 -0.55 8.47 8.32 2qeoA1 GLN 123 HA 0.01 0.15 0.30 -0.75 4.36 4.07 2qeoA1 GLN 123 HB2 0.07 -0.07 0.14 -0.04 2.15 2.24 2qeoA1 GLN 123 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 2qeoA1 GLN 123 HG2 0.02 -0.00 0.10 -0.04 2.40 2.48 2qeoA1 GLN 123 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 2qeoA1 GLN 123 HE21 -0.02 0.02 -0.10 -0.04 6.97 6.83 2qeoA1 GLN 123 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 2qeoA1 HIS 124 H 0.34 -0.01 -0.29 -0.55 8.41 7.91 2qeoA1 HIS 124 HA -0.02 0.19 0.46 -0.75 4.63 4.50 2qeoA1 HIS 124 HB2 -0.01 0.02 0.08 -0.04 3.26 3.31 2qeoA1 HIS 124 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 2qeoA1 HIS 124 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 2qeoA1 HIS 124 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.68 2qeoA1 GLN 125 H -0.19 0.42 -0.60 -0.55 8.47 7.55 2qeoA1 GLN 125 HA -0.32 -0.13 0.37 -0.75 4.36 3.52 2qeoA1 GLN 125 HB2 -0.15 0.00 0.09 -0.04 2.15 2.05 2qeoA1 GLN 125 HB3 -0.18 0.10 0.02 -0.04 2.02 1.92 2qeoA1 GLN 125 HG2 -0.09 -0.04 -0.03 -0.04 2.40 2.20 2qeoA1 GLN 125 HG3 -0.34 0.14 -0.20 -0.04 2.39 1.95 2qeoA1 GLN 125 HE21 -0.02 -0.15 0.07 -0.04 6.97 6.83 2qeoA1 GLN 125 HE22 -0.09 0.51 0.19 -0.04 7.69 8.26 2qeoA1 ARG 126 H -0.16 -0.01 0.21 -0.55 8.46 7.95 2qeoA1 ARG 126 HA -0.11 0.28 0.87 -0.75 4.34 4.63 2qeoA1 ARG 126 HB2 -0.05 -0.10 0.06 -0.04 1.90 1.78 2qeoA1 ARG 126 HB3 -0.02 -0.05 0.09 -0.04 1.80 1.78 2qeoA1 ARG 126 HG2 -0.03 0.09 -0.01 -0.04 1.67 1.67 2qeoA1 ARG 126 HG3 -0.04 0.12 -0.02 -0.04 1.67 1.69 2qeoA1 ARG 126 HD2 -0.00 -0.08 0.01 -0.04 3.22 3.11 2qeoA1 ARG 126 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2qeoA1 TYR 127 H 0.04 0.22 0.09 -0.55 8.29 8.10 2qeoA1 TYR 127 HA -0.17 0.10 0.50 -0.75 4.56 4.24 2qeoA1 TYR 127 HB2 -0.12 0.05 0.10 -0.04 3.06 3.05 2qeoA1 TYR 127 HB3 -0.03 0.02 0.25 -0.04 2.98 3.18 2qeoA1 TYR 127 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.07 2qeoA1 TYR 127 HE2 0.21 0.01 -0.04 -0.04 6.85 6.98 2qeoA1 THR 128 H -0.06 0.23 0.23 -0.55 8.28 8.13 2qeoA1 THR 128 HA 0.02 0.24 0.56 -0.75 4.39 4.46 2qeoA1 THR 128 HB -0.00 -0.07 0.15 -0.04 4.32 4.36 2qeoA1 THR 128 HG23 -0.02 0.05 -0.16 -0.04 1.22 1.06 2qeoA1 ALA 129 H -0.00 0.20 0.18 -0.55 8.40 8.23 2qeoA1 ALA 129 HA -0.03 0.14 0.53 -0.75 4.34 4.23 2qeoA1 ALA 129 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2qeoA1 GLU 130 H -0.01 0.09 -0.08 -0.55 8.60 8.05 2qeoA1 GLU 130 HA -0.03 0.11 0.49 -0.75 4.29 4.11 2qeoA1 GLU 130 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2qeoA1 GLU 130 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 2qeoA1 GLU 130 HG2 -0.01 0.00 -0.13 -0.04 2.34 2.16 2qeoA1 GLU 130 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2qeoA1 PHE 131 H 0.04 0.03 -0.28 -0.55 8.34 7.58 2qeoA1 PHE 131 HA -0.11 0.08 0.33 -0.75 4.62 4.16 2qeoA1 PHE 131 HB2 -0.16 0.07 0.18 -0.04 3.15 3.20 2qeoA1 PHE 131 HB3 -0.38 0.05 0.18 -0.04 3.06 2.87 2qeoA1 PHE 131 HD2 -0.50 -0.00 -0.09 -0.04 7.28 6.65 2qeoA1 PHE 131 HE2 0.05 0.02 -0.11 -0.04 7.38 7.30 2qeoA1 PHE 131 HZ 0.02 0.07 -0.44 -0.04 7.32 6.92 2qeoA1 VAL 132 H -0.17 0.39 -0.20 -0.55 8.24 7.71 2qeoA1 VAL 132 HA -0.30 0.05 0.45 -0.75 4.13 3.57 2qeoA1 VAL 132 HB -0.09 0.10 0.15 -0.04 2.12 2.24 2qeoA1 VAL 132 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 2qeoA1 VAL 132 HG23 -0.14 0.03 -0.01 -0.04 0.95 0.79 2qeoA1 GLN 133 H -0.12 0.40 -0.23 -0.55 8.47 7.98 2qeoA1 GLN 133 HA -0.07 0.04 0.51 -0.75 4.36 4.08 2qeoA1 GLN 133 HB2 -0.05 0.01 0.12 -0.04 2.15 2.19 2qeoA1 GLN 133 HB3 -0.06 0.11 0.15 -0.04 2.02 2.18 2qeoA1 GLN 133 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.32 2qeoA1 GLN 133 HG3 -0.04 -0.01 -0.08 -0.04 2.39 2.22 2qeoA1 GLN 133 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 2qeoA1 GLN 133 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.63 2qeoA1 ILE 134 H -0.19 0.48 -0.10 -0.55 8.25 7.89 2qeoA1 ILE 134 HA -0.07 0.02 0.43 -0.75 4.18 3.81 2qeoA1 ILE 134 HB -0.27 0.10 0.18 -0.04 1.89 1.85 2qeoA1 ILE 134 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 2qeoA1 ILE 134 HG13 -0.06 0.02 0.02 -0.04 1.21 1.15 2qeoA1 ILE 134 HG23 -0.09 0.01 -0.15 -0.04 0.93 0.66 2qeoA1 ILE 134 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 2qeoA1 MET 135 H -0.45 0.53 -0.15 -0.55 8.47 7.85 2qeoA1 MET 135 HA -0.14 0.03 0.41 -0.75 4.52 4.06 2qeoA1 MET 135 HB2 -0.77 0.03 0.07 -0.04 2.15 1.44 2qeoA1 MET 135 HB3 -0.32 0.06 0.12 -0.04 2.03 1.85 2qeoA1 MET 135 HG2 -0.01 0.01 -0.02 -0.04 2.63 2.57 2qeoA1 MET 135 HG3 -0.01 -0.01 -0.10 -0.04 2.56 2.40 2qeoA1 MET 135 HE3 0.15 -0.02 0.00 -0.04 2.10 2.20 2qeoA1 LYS 136 H -0.11 0.55 -0.07 -0.55 8.42 8.23 2qeoA1 LYS 136 HA -0.01 0.05 0.61 -0.75 4.32 4.21 2qeoA1 LYS 136 HB2 -0.05 0.09 0.22 -0.04 1.87 2.08 2qeoA1 LYS 136 HB3 -0.02 -0.05 -0.02 -0.04 1.79 1.65 2qeoA1 LYS 136 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.44 2qeoA1 LYS 136 HG3 -0.04 0.14 0.11 -0.04 1.46 1.62 2qeoA1 LYS 136 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.56 2qeoA1 LYS 136 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2qeoA1 LYS 136 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.92 2qeoA1 LYS 136 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 2qeoA1 ASP 137 H -0.03 0.66 -0.13 -0.55 8.40 8.35 2qeoA1 ASP 137 HA -0.01 -0.02 0.51 -0.75 4.63 4.35 2qeoA1 ASP 137 HB2 -0.01 0.14 0.14 -0.04 2.71 2.94 2qeoA1 ASP 137 HB3 -0.00 -0.05 0.04 -0.04 2.70 2.64 2qeoA1 TYR 138 H 0.09 0.40 -0.28 -0.55 8.29 7.95 2qeoA1 TYR 138 HA -0.03 0.04 0.54 -0.75 4.56 4.36 2qeoA1 TYR 138 HB2 -0.05 0.09 0.10 -0.04 3.06 3.15 2qeoA1 TYR 138 HB3 -0.05 0.09 0.18 -0.04 2.98 3.16 2qeoA1 TYR 138 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.04 2qeoA1 TYR 138 HE2 0.02 -0.00 -0.05 -0.04 6.85 6.77 2qeoA1 ASP 139 H 0.08 0.58 -0.10 -0.55 8.40 8.40 2qeoA1 ASP 139 HA -0.02 0.05 0.42 -0.75 4.63 4.34 2qeoA1 ASP 139 HB2 0.02 0.13 0.18 -0.04 2.71 3.00 2qeoA1 ASP 139 HB3 0.01 -0.01 -0.04 -0.04 2.70 2.61 2qeoA1 LYS 140 H -0.02 0.61 -0.09 -0.55 8.42 8.37 2qeoA1 LYS 140 HA -0.03 -0.10 0.38 -0.75 4.32 3.82 2qeoA1 LYS 140 HB2 -0.02 0.07 0.11 -0.04 1.87 1.99 2qeoA1 LYS 140 HB3 -0.03 0.11 0.10 -0.04 1.79 1.94 2qeoA1 LYS 140 HG2 -0.03 0.02 -0.18 -0.04 1.46 1.23 2qeoA1 LYS 140 HG3 -0.02 -0.06 0.02 -0.04 1.46 1.37 2qeoA1 LYS 140 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.58 2qeoA1 LYS 140 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2qeoA1 LYS 140 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2qeoA1 LYS 140 HE3 -0.02 0.07 0.02 -0.04 2.99 3.03 2qeoA1 ALA 141 H -0.09 0.39 -0.48 -0.55 8.40 7.68 2qeoA1 ALA 141 HA -0.06 0.03 0.42 -0.75 4.34 3.97 2qeoA1 ALA 141 HB3 -0.13 0.05 0.10 -0.04 1.41 1.39 2qeoA1 LEU 142 H -0.12 0.31 -0.48 -0.55 8.37 7.54 2qeoA1 LEU 142 HA -0.08 0.13 0.74 -0.75 4.35 4.38 2qeoA1 LEU 142 HB2 -0.07 0.07 0.05 -0.04 1.64 1.64 2qeoA1 LEU 142 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.62 2qeoA1 LEU 142 HG -0.31 0.17 -0.01 -0.04 1.64 1.44 2qeoA1 LEU 142 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 2qeoA1 LEU 142 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2qeoA1 ASN 143 H -0.05 0.46 -0.41 -0.55 8.53 7.99 2qeoA1 ASN 143 HA -0.03 0.04 0.28 -0.75 4.76 4.30 2qeoA1 ASN 143 HB2 -0.03 -0.03 -0.39 -0.04 2.88 2.39 2qeoA1 ASN 143 HB3 -0.03 0.11 0.19 -0.04 2.79 3.03 2qeoA1 ASN 143 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.95 2qeoA1 ASN 143 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 2qeoA1 CYS 144 H -0.03 0.54 -0.25 -0.55 8.50 8.21 2qeoA1 CYS 144 HA -0.01 0.19 0.64 -0.75 4.58 4.64 2qeoA1 CYS 144 HB2 -0.01 0.07 -0.09 -0.04 2.97 2.90 2qeoA1 CYS 144 HB3 -0.01 -0.02 -0.05 -0.04 2.97 2.85