============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 3 0.900 5.377 39.010 22.340 -99.200 -91.000 TYR 22 0.840 13.096 32.857 22.451 -99.200 -91.000 PHE 29 1.000 11.702 27.398 20.570 -99.200 -91.000 HIS 41 0.900 6.418 6.441 19.033 -99.200 -91.000 TYR 49 0.840 2.068 9.238 4.103 -99.200 -91.000 PHE 56 1.000 5.628 20.931 4.147 -99.200 -91.000 PHE 71 1.000 8.116 31.039 23.692 -99.200 -91.000 TYR 80 0.840 9.995 14.429 27.742 -99.200 -91.000 TYR 86 0.840 0.539 28.414 18.052 -99.200 -91.000 TYR 88 0.840 3.626 32.336 12.827 -99.200 -91.000 TYR 110 0.840 -3.634 18.262 26.543 -99.200 -91.000 HIS 116 0.900 -2.453 30.947 16.248 -99.200 -91.000 HIS 119 0.900 -5.214 29.242 10.322 -99.200 -91.000 TRP 135 1.040 -5.915 13.881 7.012 -99.200 -91.000 TRP6 135 1.020 -6.556 12.804 9.013 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2yA1 LYS 6 HA 0.05 -0.14 0.20 -0.75 4.32 3.68 1f2yA1 LYS 6 HB2 0.03 -0.05 0.06 -0.04 1.87 1.88 1f2yA1 LYS 6 HB3 0.05 0.02 -0.01 -0.04 1.79 1.81 1f2yA1 LYS 6 HG2 0.06 0.29 0.04 -0.04 1.46 1.81 1f2yA1 LYS 6 HG3 0.04 -0.11 0.08 -0.04 1.46 1.42 1f2yA1 LYS 6 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 1f2yA1 LYS 6 HD3 0.03 0.02 -0.00 -0.04 1.68 1.69 1f2yA1 LYS 6 HE2 0.02 0.05 0.01 -0.04 2.99 3.04 1f2yA1 LYS 6 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1f2yA1 LEU 7 H 0.07 -0.03 0.09 -0.55 8.37 7.96 1f2yA1 LEU 7 HA 0.17 0.17 0.58 -0.75 4.35 4.52 1f2yA1 LEU 7 HB2 0.09 -0.08 -0.04 -0.04 1.64 1.58 1f2yA1 LEU 7 HB3 0.11 0.14 0.10 -0.04 1.64 1.95 1f2yA1 LEU 7 HG 0.03 -0.06 0.05 -0.04 1.64 1.61 1f2yA1 LEU 7 HD13 0.08 0.05 0.01 -0.04 0.93 1.03 1f2yA1 LEU 7 HD23 0.08 0.01 -0.11 -0.04 0.89 0.83 1f2yA1 HIS 8 H -0.07 0.27 0.19 -0.55 8.41 8.25 1f2yA1 HIS 8 HA 0.02 0.07 0.74 -0.75 4.63 4.71 1f2yA1 HIS 8 HB2 0.04 0.05 0.06 -0.04 3.26 3.37 1f2yA1 HIS 8 HB3 0.04 0.10 -0.14 -0.04 3.20 3.15 1f2yA1 HIS 8 HD2 0.08 0.10 -0.01 -0.04 6.97 7.10 1f2yA1 HIS 8 HE1 0.12 -0.03 -0.01 -0.04 7.75 7.79 1f2yA1 LYS 9 H 0.02 0.09 0.11 -0.55 8.42 8.09 1f2yA1 LYS 9 HA -0.05 0.22 0.64 -0.75 4.32 4.38 1f2yA1 LYS 9 HB2 -0.07 0.01 0.03 -0.04 1.87 1.80 1f2yA1 LYS 9 HB3 -0.09 -0.04 -0.03 -0.04 1.79 1.59 1f2yA1 LYS 9 HG2 -0.26 -0.01 -0.17 -0.04 1.46 0.98 1f2yA1 LYS 9 HG3 -0.16 -0.01 -0.03 -0.04 1.46 1.22 1f2yA1 LYS 9 HD2 -0.28 0.02 -0.08 -0.04 1.69 1.31 1f2yA1 LYS 9 HD3 -0.78 -0.05 -0.15 -0.04 1.68 0.65 1f2yA1 LYS 9 HE2 -0.28 0.03 -0.06 -0.04 2.99 2.65 1f2yA1 LYS 9 HE3 -0.61 0.02 -0.09 -0.04 2.99 2.27 1f2yA1 GLU 10 H -0.01 0.39 0.40 -0.55 8.60 8.84 1f2yA1 GLU 10 HA 0.10 0.18 0.80 -0.75 4.29 4.62 1f2yA1 GLU 10 HB2 0.20 -0.06 0.15 -0.04 2.09 2.34 1f2yA1 GLU 10 HB3 0.27 0.04 0.12 -0.04 1.99 2.38 1f2yA1 GLU 10 HG2 0.23 0.04 0.00 -0.04 2.34 2.57 1f2yA1 GLU 10 HG3 0.03 0.09 -0.32 -0.04 2.34 2.11 1f2yA1 PRO 11 HA 0.04 0.23 0.71 -0.51 4.44 4.90 1f2yA1 PRO 11 HB2 0.04 0.04 0.09 -0.04 2.28 2.41 1f2yA1 PRO 11 HB3 0.03 0.03 0.16 -0.04 2.02 2.20 1f2yA1 PRO 11 HG2 0.05 -0.00 0.13 -0.04 2.03 2.17 1f2yA1 PRO 11 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 1f2yA1 PRO 11 HD2 0.09 0.12 0.28 -0.04 3.68 4.13 1f2yA1 PRO 11 HD3 0.05 0.13 0.12 -0.04 3.65 3.91 1f2yA1 ALA 12 H 0.03 0.53 0.37 -0.55 8.40 8.79 1f2yA1 ALA 12 HA 0.12 0.17 0.54 -0.75 4.34 4.42 1f2yA1 ALA 12 HB3 0.01 -0.01 -0.20 -0.04 1.41 1.16 1f2yA1 THR 13 H 0.07 0.31 0.21 -0.55 8.28 8.32 1f2yA1 THR 13 HA 0.02 0.19 1.05 -0.75 4.39 4.89 1f2yA1 THR 13 HB 0.04 -0.05 0.11 -0.04 4.32 4.37 1f2yA1 THR 13 HG23 0.02 0.07 -0.00 -0.04 1.22 1.27 1f2yA1 LEU 14 H 0.01 0.19 0.11 -0.55 8.37 8.13 1f2yA1 LEU 14 HA 0.01 0.01 0.47 -0.75 4.35 4.09 1f2yA1 LEU 14 HB2 -0.00 0.01 0.02 -0.04 1.64 1.62 1f2yA1 LEU 14 HB3 0.01 0.07 0.07 -0.04 1.64 1.74 1f2yA1 LEU 14 HG 0.01 0.05 -0.57 -0.04 1.64 1.09 1f2yA1 LEU 14 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1f2yA1 LEU 14 HD23 -0.00 0.02 -0.23 -0.04 0.89 0.64 1f2yA1 ILE 15 H 0.04 0.46 0.35 -0.55 8.25 8.55 1f2yA1 ILE 15 HA 0.03 0.20 0.91 -0.75 4.18 4.56 1f2yA1 ILE 15 HB 0.05 0.03 -0.11 -0.04 1.89 1.82 1f2yA1 ILE 15 HG12 0.04 0.04 -0.09 -0.04 1.49 1.44 1f2yA1 ILE 15 HG13 0.06 0.01 -0.31 -0.04 1.21 0.92 1f2yA1 ILE 15 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 1f2yA1 ILE 15 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.67 1f2yA1 LYS 16 H 0.03 0.40 0.30 -0.55 8.42 8.60 1f2yA1 LYS 16 HA 0.02 0.12 0.63 -0.75 4.32 4.33 1f2yA1 LYS 16 HB2 0.02 0.16 -0.26 -0.04 1.87 1.75 1f2yA1 LYS 16 HB3 0.02 -0.11 -0.08 -0.04 1.79 1.58 1f2yA1 LYS 16 HG2 0.02 0.16 -0.24 -0.04 1.46 1.35 1f2yA1 LYS 16 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1f2yA1 LYS 16 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 1f2yA1 LYS 16 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.49 1f2yA1 LYS 16 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1f2yA1 LYS 16 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1f2yA1 ALA 17 H 0.01 0.21 0.18 -0.55 8.40 8.26 1f2yA1 ALA 17 HA 0.02 0.02 0.89 -0.75 4.34 4.51 1f2yA1 ALA 17 HB3 0.01 0.03 0.07 -0.04 1.41 1.49 1f2yA1 ILE 18 H 0.02 0.47 0.39 -0.55 8.25 8.58 1f2yA1 ILE 18 HA 0.01 0.24 1.01 -0.75 4.18 4.68 1f2yA1 ILE 18 HB 0.02 -0.01 -0.06 -0.04 1.89 1.79 1f2yA1 ILE 18 HG12 0.01 0.06 -0.18 -0.04 1.49 1.34 1f2yA1 ILE 18 HG13 0.02 -0.05 -0.48 -0.04 1.21 0.66 1f2yA1 ILE 18 HG23 0.00 -0.01 -0.20 -0.04 0.93 0.68 1f2yA1 ILE 18 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1f2yA1 ASP 19 H 0.02 0.49 0.37 -0.55 8.40 8.73 1f2yA1 ASP 19 HA 0.01 0.20 0.74 -0.75 4.63 4.84 1f2yA1 ASP 19 HB2 0.00 0.07 -0.11 -0.04 2.71 2.63 1f2yA1 ASP 19 HB3 0.01 -0.21 0.08 -0.04 2.70 2.54 1f2yA1 GLY 20 H 0.02 0.18 0.14 -0.55 8.43 8.23 1f2yA1 GLY 20 HA2 0.05 0.18 0.40 -0.51 4.01 4.13 1f2yA1 GLY 20 HA3 0.03 0.08 0.14 -0.51 4.01 3.75 1f2yA1 ASP 21 H 0.02 -0.03 -0.22 -0.55 8.40 7.62 1f2yA1 ASP 21 HA 0.02 0.26 0.83 -0.75 4.63 4.98 1f2yA1 ASP 21 HB2 0.01 0.07 0.19 -0.04 2.71 2.94 1f2yA1 ASP 21 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.60 1f2yA1 THR 22 H 0.02 0.20 -0.20 -0.55 8.28 7.75 1f2yA1 THR 22 HA 0.04 0.44 1.13 -0.75 4.39 5.24 1f2yA1 THR 22 HB 0.01 -0.15 0.02 -0.04 4.32 4.17 1f2yA1 THR 22 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1f2yA1 VAL 23 H 0.09 0.62 0.33 -0.55 8.24 8.72 1f2yA1 VAL 23 HA 0.04 0.03 1.01 -0.75 4.13 4.46 1f2yA1 VAL 23 HB 0.02 0.09 0.01 -0.04 2.12 2.20 1f2yA1 VAL 23 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.68 1f2yA1 VAL 23 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 1f2yA1 LYS 24 H 0.05 0.81 0.40 -0.55 8.42 9.13 1f2yA1 LYS 24 HA 0.13 0.21 0.98 -0.75 4.32 4.88 1f2yA1 LYS 24 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 1f2yA1 LYS 24 HB3 0.05 -0.08 0.18 -0.04 1.79 1.90 1f2yA1 LYS 24 HG2 0.07 0.02 -0.11 -0.04 1.46 1.39 1f2yA1 LYS 24 HG3 0.06 -0.01 -0.17 -0.04 1.46 1.30 1f2yA1 LYS 24 HD2 0.03 -0.01 -0.08 -0.04 1.69 1.59 1f2yA1 LYS 24 HD3 0.04 0.01 -0.09 -0.04 1.68 1.59 1f2yA1 LYS 24 HE2 0.04 0.01 -0.10 -0.04 2.99 2.90 1f2yA1 LYS 24 HE3 0.03 -0.02 -0.15 -0.04 2.99 2.82 1f2yA1 LEU 25 H 0.24 0.80 0.44 -0.55 8.37 9.30 1f2yA1 LEU 25 HA 0.08 0.19 1.01 -0.75 4.35 4.88 1f2yA1 LEU 25 HB2 0.24 0.01 -0.09 -0.04 1.64 1.76 1f2yA1 LEU 25 HB3 0.05 -0.03 -0.11 -0.04 1.64 1.50 1f2yA1 LEU 25 HG 0.03 -0.02 -0.46 -0.04 1.64 1.15 1f2yA1 LEU 25 HD13 -0.64 -0.01 -0.23 -0.04 0.93 0.01 1f2yA1 LEU 25 HD23 -0.03 0.01 -0.28 -0.04 0.89 0.55 1f2yA1 MET 26 H 0.10 0.57 0.21 -0.55 8.47 8.80 1f2yA1 MET 26 HA 0.13 0.19 0.59 -0.75 4.52 4.68 1f2yA1 MET 26 HB2 0.06 0.05 -0.06 -0.04 2.15 2.16 1f2yA1 MET 26 HB3 0.07 -0.07 0.18 -0.04 2.03 2.17 1f2yA1 MET 26 HG2 0.04 0.01 -0.12 -0.04 2.63 2.52 1f2yA1 MET 26 HG3 0.06 -0.13 -0.38 -0.04 2.56 2.07 1f2yA1 MET 26 HE3 0.04 -0.00 -0.09 -0.04 2.10 2.01 1f2yA1 TYR 27 H 0.28 0.73 0.10 -0.55 8.29 8.85 1f2yA1 TYR 27 HA 0.10 0.12 0.90 -0.75 4.56 4.93 1f2yA1 TYR 27 HB2 0.26 -0.06 -0.12 -0.04 3.06 3.10 1f2yA1 TYR 27 HB3 0.31 0.08 0.06 -0.04 2.98 3.39 1f2yA1 TYR 27 HD2 0.18 0.10 -0.01 -0.04 7.15 7.38 1f2yA1 TYR 27 HE2 0.21 0.01 -0.03 -0.04 6.85 7.00 1f2yA1 LYS 28 H -0.22 0.22 0.12 -0.55 8.42 7.98 1f2yA1 LYS 28 HA -0.17 0.04 0.33 -0.75 4.32 3.76 1f2yA1 LYS 28 HB2 -0.41 0.07 -0.26 -0.04 1.87 1.22 1f2yA1 LYS 28 HB3 -0.15 0.02 0.26 -0.04 1.79 1.88 1f2yA1 LYS 28 HG2 -0.19 0.01 0.07 -0.04 1.46 1.30 1f2yA1 LYS 28 HG3 -0.64 -0.01 0.02 -0.04 1.46 0.79 1f2yA1 LYS 28 HD2 -0.20 0.01 -0.03 -0.04 1.69 1.43 1f2yA1 LYS 28 HD3 -0.10 0.00 0.03 -0.04 1.68 1.57 1f2yA1 LYS 28 HE2 -0.03 0.00 0.02 -0.04 2.99 2.93 1f2yA1 LYS 28 HE3 -0.05 0.00 0.00 -0.04 2.99 2.91 1f2yA1 GLY 29 H -0.01 0.06 -0.35 -0.55 8.43 7.58 1f2yA1 GLY 29 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1f2yA1 GLY 29 HA3 -0.01 0.14 0.51 -0.51 4.01 4.15 1f2yA1 GLN 30 H 0.04 0.50 -0.51 -0.55 8.47 7.96 1f2yA1 GLN 30 HA 0.04 0.25 1.07 -0.75 4.36 4.97 1f2yA1 GLN 30 HB2 0.05 0.07 0.05 -0.04 2.15 2.28 1f2yA1 GLN 30 HB3 0.03 -0.01 -0.08 -0.04 2.02 1.92 1f2yA1 GLN 30 HG2 0.07 0.20 0.07 -0.04 2.40 2.70 1f2yA1 GLN 30 HG3 0.07 -0.03 -0.03 -0.04 2.39 2.35 1f2yA1 GLN 30 HE21 -0.01 -0.10 0.05 -0.04 6.97 6.88 1f2yA1 GLN 30 HE22 -0.01 0.29 0.05 -0.04 7.69 7.97 1f2yA1 PRO 31 HA 0.10 0.21 0.68 -0.51 4.44 4.93 1f2yA1 PRO 31 HB2 0.05 -0.01 -0.01 -0.04 2.28 2.27 1f2yA1 PRO 31 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 1f2yA1 PRO 31 HG2 0.04 0.02 0.15 -0.04 2.03 2.20 1f2yA1 PRO 31 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1f2yA1 PRO 31 HD2 0.04 0.12 0.29 -0.04 3.68 4.09 1f2yA1 PRO 31 HD3 0.04 0.14 0.14 -0.04 3.65 3.94 1f2yA1 MET 32 H 0.14 0.64 0.47 -0.55 8.47 9.17 1f2yA1 MET 32 HA 0.01 0.15 0.84 -0.75 4.52 4.76 1f2yA1 MET 32 HB2 0.23 -0.03 0.03 -0.04 2.15 2.34 1f2yA1 MET 32 HB3 -0.28 -0.02 -0.11 -0.04 2.03 1.58 1f2yA1 MET 32 HG2 0.00 0.05 0.06 -0.04 2.63 2.70 1f2yA1 MET 32 HG3 0.14 0.11 -0.27 -0.04 2.56 2.49 1f2yA1 MET 32 HE3 -0.29 -0.01 0.06 -0.04 2.10 1.82 1f2yA1 THR 33 H -0.06 0.24 0.21 -0.55 8.28 8.13 1f2yA1 THR 33 HA 0.07 0.12 0.82 -0.75 4.39 4.65 1f2yA1 THR 33 HB -0.03 0.02 0.12 -0.04 4.32 4.39 1f2yA1 THR 33 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1f2yA1 PHE 34 H 0.21 0.73 0.42 -0.55 8.34 9.16 1f2yA1 PHE 34 HA -0.01 0.19 1.07 -0.75 4.62 5.12 1f2yA1 PHE 34 HB2 -0.04 0.05 0.08 -0.04 3.15 3.20 1f2yA1 PHE 34 HB3 -0.07 0.00 -0.17 -0.04 3.06 2.78 1f2yA1 PHE 34 HD2 -0.09 0.05 -0.22 -0.04 7.28 6.97 1f2yA1 PHE 34 HE2 -0.29 0.01 -0.16 -0.04 7.38 6.90 1f2yA1 PHE 34 HZ -0.55 0.03 -0.10 -0.04 7.32 6.66 1f2yA1 ARG 35 H 0.07 0.87 0.27 -0.55 8.46 9.12 1f2yA1 ARG 35 HA 0.04 0.23 0.95 -0.75 4.34 4.81 1f2yA1 ARG 35 HB2 0.02 -0.07 -0.02 -0.04 1.90 1.79 1f2yA1 ARG 35 HB3 0.03 0.03 0.07 -0.04 1.80 1.89 1f2yA1 ARG 35 HG2 0.03 -0.09 -0.05 -0.04 1.67 1.52 1f2yA1 ARG 35 HG3 0.02 0.11 -0.26 -0.04 1.67 1.50 1f2yA1 ARG 35 HD2 0.02 0.21 0.15 -0.04 3.22 3.56 1f2yA1 ARG 35 HD3 0.00 -0.09 0.00 -0.04 3.22 3.10 1f2yA1 LEU 36 H 0.03 0.58 0.25 -0.55 8.37 8.67 1f2yA1 LEU 36 HA -0.02 0.09 0.60 -0.75 4.35 4.27 1f2yA1 LEU 36 HB2 0.01 0.01 0.17 -0.04 1.64 1.79 1f2yA1 LEU 36 HB3 0.00 -0.03 0.04 -0.04 1.64 1.62 1f2yA1 LEU 36 HG 0.02 0.03 -0.14 -0.04 1.64 1.51 1f2yA1 LEU 36 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.82 1f2yA1 LEU 36 HD23 -0.02 -0.04 -0.11 -0.04 0.89 0.68 1f2yA1 LEU 37 H -0.13 0.58 0.32 -0.55 8.37 8.60 1f2yA1 LEU 37 HA -0.06 0.06 0.42 -0.75 4.35 4.02 1f2yA1 LEU 37 HB2 -0.63 0.04 -0.14 -0.04 1.64 0.87 1f2yA1 LEU 37 HB3 -0.37 -0.04 -0.19 -0.04 1.64 0.99 1f2yA1 LEU 37 HG -0.18 -0.02 -0.24 -0.04 1.64 1.16 1f2yA1 LEU 37 HD13 -0.49 -0.02 -0.14 -0.04 0.93 0.24 1f2yA1 LEU 37 HD23 -0.04 0.02 0.00 -0.04 0.89 0.84 1f2yA1 LEU 38 H 0.01 0.15 0.12 -0.55 8.37 8.10 1f2yA1 LEU 38 HA 0.04 0.04 0.27 -0.75 4.35 3.94 1f2yA1 LEU 38 HB2 0.16 0.14 -0.18 -0.04 1.64 1.71 1f2yA1 LEU 38 HB3 0.09 -0.01 0.09 -0.04 1.64 1.77 1f2yA1 LEU 38 HG 0.11 -0.08 -0.33 -0.04 1.64 1.30 1f2yA1 LEU 38 HD13 0.25 -0.04 -0.24 -0.04 0.93 0.86 1f2yA1 LEU 38 HD23 0.06 0.09 0.05 -0.04 0.89 1.04 1f2yA1 VAL 39 H 0.03 0.33 -0.43 -0.55 8.24 7.62 1f2yA1 VAL 39 HA 0.03 0.25 1.23 -0.75 4.13 4.89 1f2yA1 VAL 39 HB 0.01 0.02 -0.10 -0.04 2.12 2.01 1f2yA1 VAL 39 HG13 0.04 0.06 -0.24 -0.04 0.97 0.79 1f2yA1 VAL 39 HG23 0.01 0.00 -0.18 -0.04 0.95 0.75 1f2yA1 ASP 40 H 0.01 0.78 0.24 -0.55 8.40 8.88 1f2yA1 ASP 40 HA 0.01 0.14 0.91 -0.75 4.63 4.94 1f2yA1 ASP 40 HB2 0.01 0.02 0.03 -0.04 2.71 2.72 1f2yA1 ASP 40 HB3 0.00 0.03 -0.06 -0.04 2.70 2.63 1f2yA1 THR 41 H 0.00 0.13 0.06 -0.55 8.28 7.92 1f2yA1 THR 41 HA -0.05 0.30 0.95 -0.75 4.39 4.83 1f2yA1 THR 41 HB -0.01 0.13 0.07 -0.04 4.32 4.47 1f2yA1 THR 41 HG23 -0.01 0.03 -0.26 -0.04 1.22 0.94 1f2yA1 PRO 42 HA -0.03 0.01 0.46 -0.51 4.44 4.37 1f2yA1 PRO 42 HB2 0.01 -0.11 -0.27 -0.04 2.28 1.87 1f2yA1 PRO 42 HB3 -0.01 0.14 0.04 -0.04 2.02 2.15 1f2yA1 PRO 42 HG2 0.01 -0.03 -0.24 -0.04 2.03 1.73 1f2yA1 PRO 42 HG3 0.01 0.12 -0.02 -0.04 2.03 2.10 1f2yA1 PRO 42 HD2 -0.07 0.36 0.19 -0.04 3.68 4.11 1f2yA1 PRO 42 HD3 -0.10 0.13 -0.00 -0.04 3.65 3.64 1f2yA1 GLU 43 H -0.00 0.11 0.18 -0.55 8.60 8.34 1f2yA1 GLU 43 HA 0.02 0.16 0.97 -0.75 4.29 4.69 1f2yA1 GLU 43 HB2 0.13 0.00 0.13 -0.04 2.09 2.32 1f2yA1 GLU 43 HB3 0.08 -0.11 -0.05 -0.04 1.99 1.87 1f2yA1 GLU 43 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.27 1f2yA1 GLU 43 HG3 0.09 0.11 0.03 -0.04 2.34 2.53 1f2yA1 THR 44 H 0.02 0.04 0.19 -0.55 8.28 7.98 1f2yA1 THR 44 HA 0.01 0.10 0.77 -0.75 4.39 4.52 1f2yA1 THR 44 HB 0.01 0.07 0.01 -0.04 4.32 4.36 1f2yA1 THR 44 HG23 0.01 0.02 -0.19 -0.04 1.22 1.02 1f2yA1 LYS 45 H 0.02 -0.05 0.00 -0.55 8.42 7.84 1f2yA1 LYS 45 HA 0.01 0.22 0.80 -0.75 4.32 4.60 1f2yA1 LYS 45 HB2 -0.01 0.06 0.08 -0.04 1.87 1.96 1f2yA1 LYS 45 HB3 -0.00 0.05 -0.07 -0.04 1.79 1.73 1f2yA1 LYS 45 HG2 -0.01 -0.15 0.07 -0.04 1.46 1.33 1f2yA1 LYS 45 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 1f2yA1 LYS 45 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1f2yA1 LYS 45 HD3 -0.02 0.05 -0.01 -0.04 1.68 1.66 1f2yA1 LYS 45 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1f2yA1 LYS 45 HE3 0.00 -0.13 0.02 -0.04 2.99 2.85 1f2yA1 HIS 46 H 0.11 0.60 -0.13 -0.55 8.41 8.44 1f2yA1 HIS 46 HA -0.02 0.15 0.58 -0.75 4.63 4.59 1f2yA1 HIS 46 HB2 -0.02 0.12 0.10 -0.04 3.26 3.42 1f2yA1 HIS 46 HB3 -0.01 -0.30 0.16 -0.04 3.20 3.00 1f2yA1 HIS 46 HD2 -0.01 0.03 0.05 -0.04 6.97 6.99 1f2yA1 HIS 46 HE1 -0.00 0.09 -0.06 -0.04 7.75 7.74 1f2yA1 PRO 47 HA -0.12 0.13 0.30 -0.51 4.44 4.24 1f2yA1 PRO 47 HB2 -0.28 0.00 0.01 -0.04 2.28 1.97 1f2yA1 PRO 47 HB3 -0.15 0.06 0.12 -0.04 2.02 2.01 1f2yA1 PRO 47 HG2 -0.26 0.03 0.09 -0.04 2.03 1.84 1f2yA1 PRO 47 HG3 -0.20 0.09 0.11 -0.04 2.03 1.99 1f2yA1 PRO 47 HD2 -1.06 0.06 0.21 -0.04 3.68 2.85 1f2yA1 PRO 47 HD3 -0.29 0.19 0.33 -0.04 3.65 3.84 1f2yA1 LYS 48 H 0.07 -0.26 -0.62 -0.55 8.42 7.06 1f2yA1 LYS 48 HA 0.04 0.24 0.80 -0.75 4.32 4.65 1f2yA1 LYS 48 HB2 0.26 -0.03 -0.08 -0.04 1.87 1.98 1f2yA1 LYS 48 HB3 0.08 0.04 0.05 -0.04 1.79 1.92 1f2yA1 LYS 48 HG2 0.02 0.11 -0.16 -0.04 1.46 1.38 1f2yA1 LYS 48 HG3 -0.07 -0.18 -0.58 -0.04 1.46 0.58 1f2yA1 LYS 48 HD2 0.23 -0.03 -0.08 -0.04 1.69 1.77 1f2yA1 LYS 48 HD3 0.08 0.03 -0.06 -0.04 1.68 1.69 1f2yA1 LYS 48 HE2 0.02 0.03 -0.05 -0.04 2.99 2.95 1f2yA1 LYS 48 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.82 1f2yA1 LYS 49 H 0.50 -0.22 -0.03 -0.55 8.42 8.11 1f2yA1 LYS 49 HA 0.05 0.29 0.93 -0.75 4.32 4.83 1f2yA1 LYS 49 HB2 -0.16 -0.06 -0.07 -0.04 1.87 1.53 1f2yA1 LYS 49 HB3 -0.06 0.06 -0.05 -0.04 1.79 1.70 1f2yA1 LYS 49 HG2 -0.03 0.10 -0.13 -0.04 1.46 1.35 1f2yA1 LYS 49 HG3 0.04 -0.14 -0.38 -0.04 1.46 0.94 1f2yA1 LYS 49 HD2 -0.17 0.02 -0.07 -0.04 1.69 1.43 1f2yA1 LYS 49 HD3 -0.61 -0.05 -0.06 -0.04 1.68 0.92 1f2yA1 LYS 49 HE2 -0.14 -0.00 -0.06 -0.04 2.99 2.74 1f2yA1 LYS 49 HE3 -0.09 0.04 -0.04 -0.04 2.99 2.86 1f2yA1 GLY 50 H 0.15 0.12 0.11 -0.55 8.43 8.27 1f2yA1 GLY 50 HA2 0.04 0.01 0.32 -0.51 4.01 3.87 1f2yA1 GLY 50 HA3 0.03 0.13 0.58 -0.51 4.01 4.24 1f2yA1 VAL 51 H 0.00 0.16 0.23 -0.55 8.24 8.08 1f2yA1 VAL 51 HA 0.00 0.19 0.96 -0.75 4.13 4.53 1f2yA1 VAL 51 HB -0.02 -0.02 0.22 -0.04 2.12 2.27 1f2yA1 VAL 51 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.85 1f2yA1 VAL 51 HG23 -0.00 -0.02 0.13 -0.04 0.95 1.02 1f2yA1 GLU 52 H -0.02 0.71 0.34 -0.55 8.60 9.09 1f2yA1 GLU 52 HA -0.05 0.16 0.66 -0.75 4.29 4.31 1f2yA1 GLU 52 HB2 -0.03 -0.10 0.05 -0.04 2.09 1.96 1f2yA1 GLU 52 HB3 -0.05 0.01 0.14 -0.04 1.99 2.05 1f2yA1 GLU 52 HG2 -0.10 0.06 -0.10 -0.04 2.34 2.16 1f2yA1 GLU 52 HG3 -0.06 0.09 -0.06 -0.04 2.34 2.26 1f2yA1 LYS 53 H -0.04 0.16 0.16 -0.55 8.42 8.14 1f2yA1 LYS 53 HA -0.15 0.04 0.46 -0.75 4.32 3.91 1f2yA1 LYS 53 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 1f2yA1 LYS 53 HB3 0.00 0.03 0.15 -0.04 1.79 1.93 1f2yA1 LYS 53 HG2 -0.16 0.07 0.00 -0.04 1.46 1.34 1f2yA1 LYS 53 HG3 -0.76 0.03 -0.15 -0.04 1.46 0.54 1f2yA1 LYS 53 HD2 -0.34 -0.13 0.12 -0.04 1.69 1.30 1f2yA1 LYS 53 HD3 -0.20 0.03 0.04 -0.04 1.68 1.51 1f2yA1 LYS 53 HE2 -0.29 0.00 0.02 -0.04 2.99 2.68 1f2yA1 LYS 53 HE3 -0.37 0.07 0.01 -0.04 2.99 2.66 1f2yA1 TYR 54 H -0.28 0.15 0.20 -0.55 8.29 7.80 1f2yA1 TYR 54 HA -0.04 -0.03 0.37 -0.75 4.56 4.09 1f2yA1 TYR 54 HB2 -0.10 0.32 0.29 -0.04 3.06 3.53 1f2yA1 TYR 54 HB3 -0.09 -0.02 0.19 -0.04 2.98 3.01 1f2yA1 TYR 54 HD2 -0.08 0.02 -0.12 -0.04 7.15 6.92 1f2yA1 TYR 54 HE2 -0.06 0.05 -0.05 -0.04 6.85 6.75 1f2yA1 GLY 55 H 0.00 0.42 -0.63 -0.55 8.43 7.67 1f2yA1 GLY 55 HA2 0.02 0.24 0.16 -0.51 4.01 3.92 1f2yA1 GLY 55 HA3 0.00 0.11 -0.09 -0.51 4.01 3.53 1f2yA1 PRO 56 HA 0.01 0.05 0.40 -0.51 4.44 4.39 1f2yA1 PRO 56 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 1f2yA1 PRO 56 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1f2yA1 PRO 56 HG2 -0.04 0.08 0.04 -0.04 2.03 2.07 1f2yA1 PRO 56 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 1f2yA1 PRO 56 HD2 -0.05 -0.04 0.02 -0.04 3.68 3.57 1f2yA1 PRO 56 HD3 -0.02 0.25 0.11 -0.04 3.65 3.95 1f2yA1 GLU 57 H 0.03 0.08 -0.39 -0.55 8.60 7.77 1f2yA1 GLU 57 HA 0.07 0.05 0.42 -0.75 4.29 4.07 1f2yA1 GLU 57 HB2 0.15 0.11 0.19 -0.04 2.09 2.51 1f2yA1 GLU 57 HB3 0.12 0.05 0.01 -0.04 1.99 2.12 1f2yA1 GLU 57 HG2 0.16 0.06 0.04 -0.04 2.34 2.56 1f2yA1 GLU 57 HG3 0.07 0.02 0.03 -0.04 2.34 2.41 1f2yA1 ALA 58 H 0.05 0.76 0.06 -0.55 8.40 8.73 1f2yA1 ALA 58 HA 0.03 0.04 0.51 -0.75 4.34 4.17 1f2yA1 ALA 58 HB3 -0.00 0.04 0.19 -0.04 1.41 1.60 1f2yA1 SER 59 H 0.04 0.61 -0.10 -0.55 8.46 8.46 1f2yA1 SER 59 HA 0.05 -0.04 0.17 -0.75 4.49 3.91 1f2yA1 SER 59 HB2 0.03 0.13 0.06 -0.04 3.95 4.12 1f2yA1 SER 59 HB3 0.02 0.01 -0.13 -0.04 3.93 3.80 1f2yA1 ALA 60 H 0.06 0.56 -0.15 -0.55 8.40 8.32 1f2yA1 ALA 60 HA 0.03 0.01 0.45 -0.75 4.34 4.08 1f2yA1 ALA 60 HB3 0.04 0.02 0.10 -0.04 1.41 1.54 1f2yA1 PHE 61 H 0.20 0.55 -0.20 -0.55 8.34 8.34 1f2yA1 PHE 61 HA 0.00 0.02 0.42 -0.75 4.62 4.31 1f2yA1 PHE 61 HB2 0.01 0.09 0.12 -0.04 3.15 3.33 1f2yA1 PHE 61 HB3 -0.00 0.09 0.19 -0.04 3.06 3.29 1f2yA1 PHE 61 HD2 -0.00 0.02 -0.17 -0.04 7.28 7.08 1f2yA1 PHE 61 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.19 1f2yA1 PHE 61 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.15 1f2yA1 THR 62 H 0.20 0.58 -0.02 -0.55 8.28 8.48 1f2yA1 THR 62 HA 0.12 -0.02 0.39 -0.75 4.39 4.13 1f2yA1 THR 62 HB 0.07 0.07 0.16 -0.04 4.32 4.57 1f2yA1 THR 62 HG23 0.03 -0.04 -0.17 -0.04 1.22 1.00 1f2yA1 LYS 63 H 0.03 0.57 -0.15 -0.55 8.42 8.32 1f2yA1 LYS 63 HA -0.00 -0.08 0.38 -0.75 4.32 3.87 1f2yA1 LYS 63 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 1f2yA1 LYS 63 HB3 0.01 0.10 0.17 -0.04 1.79 2.03 1f2yA1 LYS 63 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.24 1f2yA1 LYS 63 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.34 1f2yA1 LYS 63 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.60 1f2yA1 LYS 63 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 1f2yA1 LYS 63 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1f2yA1 LYS 63 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1f2yA1 LYS 64 H -0.05 0.63 -0.24 -0.55 8.42 8.21 1f2yA1 LYS 64 HA -0.06 -0.01 0.34 -0.75 4.32 3.84 1f2yA1 LYS 64 HB2 -0.08 0.02 0.13 -0.04 1.87 1.90 1f2yA1 LYS 64 HB3 -0.20 0.14 0.23 -0.04 1.79 1.92 1f2yA1 LYS 64 HG2 -0.12 -0.04 -0.15 -0.04 1.46 1.10 1f2yA1 LYS 64 HG3 -0.09 -0.04 -0.01 -0.04 1.46 1.28 1f2yA1 LYS 64 HD2 -0.29 0.00 0.00 -0.04 1.69 1.37 1f2yA1 LYS 64 HD3 -0.36 0.01 -0.07 -0.04 1.68 1.21 1f2yA1 LYS 64 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.81 1f2yA1 LYS 64 HE3 -0.16 -0.01 -0.04 -0.04 2.99 2.73 1f2yA1 MET 65 H -0.19 0.58 -0.10 -0.55 8.47 8.21 1f2yA1 MET 65 HA -0.14 0.01 0.28 -0.75 4.52 3.92 1f2yA1 MET 65 HB2 -0.33 0.07 0.10 -0.04 2.15 1.95 1f2yA1 MET 65 HB3 -0.08 0.04 0.11 -0.04 2.03 2.06 1f2yA1 MET 65 HG2 -0.04 -0.06 -0.21 -0.04 2.63 2.27 1f2yA1 MET 65 HG3 -0.09 -0.00 -0.02 -0.04 2.56 2.42 1f2yA1 MET 65 HE3 0.02 -0.02 -0.25 -0.04 2.10 1.81 1f2yA1 VAL 66 H -0.04 0.61 -0.04 -0.55 8.24 8.22 1f2yA1 VAL 66 HA -0.03 0.03 0.62 -0.75 4.13 4.00 1f2yA1 VAL 66 HB -0.02 -0.06 -0.00 -0.04 2.12 1.99 1f2yA1 VAL 66 HG13 -0.02 0.00 -0.07 -0.04 0.97 0.85 1f2yA1 VAL 66 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.91 1f2yA1 GLU 67 H -0.03 0.52 -0.14 -0.55 8.60 8.41 1f2yA1 GLU 67 HA -0.01 0.01 0.39 -0.75 4.29 3.92 1f2yA1 GLU 67 HB2 -0.03 0.20 0.15 -0.04 2.09 2.37 1f2yA1 GLU 67 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 1f2yA1 GLU 67 HG2 -0.01 -0.08 -0.00 -0.04 2.34 2.21 1f2yA1 GLU 67 HG3 -0.01 0.09 0.12 -0.04 2.34 2.50 1f2yA1 ASN 68 H -0.04 0.44 -0.20 -0.55 8.53 8.18 1f2yA1 ASN 68 HA -0.02 0.13 0.68 -0.75 4.76 4.80 1f2yA1 ASN 68 HB2 -0.05 0.04 0.03 -0.04 2.88 2.86 1f2yA1 ASN 68 HB3 -0.03 -0.08 0.12 -0.04 2.79 2.75 1f2yA1 ASN 68 HD21 -0.03 -0.06 -0.07 -0.04 7.03 6.83 1f2yA1 ASN 68 HD22 -0.02 0.08 -0.17 -0.04 7.74 7.58 1f2yA1 ALA 69 H -0.02 0.26 -0.58 -0.55 8.40 7.51 1f2yA1 ALA 69 HA -0.01 0.04 0.51 -0.75 4.34 4.12 1f2yA1 ALA 69 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1f2yA1 LYS 70 H -0.00 0.05 0.19 -0.55 8.42 8.10 1f2yA1 LYS 70 HA -0.00 0.19 0.64 -0.75 4.32 4.40 1f2yA1 LYS 70 HB2 -0.00 -0.10 0.17 -0.04 1.87 1.90 1f2yA1 LYS 70 HB3 -0.00 0.00 0.03 -0.04 1.79 1.79 1f2yA1 LYS 70 HG2 -0.00 0.08 0.03 -0.04 1.46 1.52 1f2yA1 LYS 70 HG3 -0.00 0.01 0.09 -0.04 1.46 1.51 1f2yA1 LYS 70 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1f2yA1 LYS 70 HD3 -0.00 0.01 0.03 -0.04 1.68 1.67 1f2yA1 LYS 70 HE2 -0.00 0.00 0.04 -0.04 2.99 2.99 1f2yA1 LYS 70 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.94 1f2yA1 LYS 71 H 0.00 0.00 0.11 -0.55 8.42 7.98 1f2yA1 LYS 71 HA 0.00 0.25 0.94 -0.75 4.32 4.76 1f2yA1 LYS 71 HB2 0.00 -0.13 0.09 -0.04 1.87 1.79 1f2yA1 LYS 71 HB3 0.01 0.07 0.02 -0.04 1.79 1.85 1f2yA1 LYS 71 HG2 0.00 0.23 -0.19 -0.04 1.46 1.46 1f2yA1 LYS 71 HG3 0.00 -0.12 -0.30 -0.04 1.46 1.01 1f2yA1 LYS 71 HD2 0.00 0.03 -0.02 -0.04 1.69 1.66 1f2yA1 LYS 71 HD3 0.00 0.02 -0.04 -0.04 1.68 1.62 1f2yA1 LYS 71 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1f2yA1 LYS 71 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 1f2yA1 ILE 72 H 0.00 0.30 0.21 -0.55 8.25 8.22 1f2yA1 ILE 72 HA 0.01 0.26 0.99 -0.75 4.18 4.69 1f2yA1 ILE 72 HB -0.01 0.14 -0.02 -0.04 1.89 1.96 1f2yA1 ILE 72 HG12 -0.00 -0.01 -0.10 -0.04 1.49 1.33 1f2yA1 ILE 72 HG13 -0.01 -0.10 -0.05 -0.04 1.21 1.01 1f2yA1 ILE 72 HG23 -0.06 -0.00 -0.16 -0.04 0.93 0.66 1f2yA1 ILE 72 HD13 -0.01 0.06 -0.01 -0.04 0.88 0.88 1f2yA1 GLU 73 H 0.03 0.48 0.31 -0.55 8.60 8.87 1f2yA1 GLU 73 HA -0.01 0.32 0.88 -0.75 4.29 4.73 1f2yA1 GLU 73 HB2 0.03 -0.12 -0.04 -0.04 2.09 1.92 1f2yA1 GLU 73 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 1f2yA1 GLU 73 HG2 0.00 0.07 -0.27 -0.04 2.34 2.10 1f2yA1 GLU 73 HG3 0.00 -0.07 -0.66 -0.04 2.34 1.57 1f2yA1 VAL 74 H -0.06 0.85 0.39 -0.55 8.24 8.86 1f2yA1 VAL 74 HA -0.18 0.22 1.10 -0.75 4.13 4.51 1f2yA1 VAL 74 HB -0.75 -0.04 -0.06 -0.04 2.12 1.23 1f2yA1 VAL 74 HG13 -0.73 -0.01 -0.25 -0.04 0.97 -0.06 1f2yA1 VAL 74 HG23 -0.39 0.05 -0.04 -0.04 0.95 0.52 1f2yA1 GLU 75 H -0.11 0.53 0.22 -0.55 8.60 8.70 1f2yA1 GLU 75 HA -0.06 0.34 0.97 -0.75 4.29 4.78 1f2yA1 GLU 75 HB2 0.22 -0.05 -0.22 -0.04 2.09 2.00 1f2yA1 GLU 75 HB3 0.44 -0.14 0.16 -0.04 1.99 2.40 1f2yA1 GLU 75 HG2 0.21 0.17 -0.17 -0.04 2.34 2.51 1f2yA1 GLU 75 HG3 0.07 0.05 -0.30 -0.04 2.34 2.12 1f2yA1 PHE 76 H -0.01 0.22 0.13 -0.55 8.34 8.12 1f2yA1 PHE 76 HA 0.01 0.11 0.69 -0.75 4.62 4.68 1f2yA1 PHE 76 HB2 -0.01 0.01 0.15 -0.04 3.15 3.26 1f2yA1 PHE 76 HB3 0.02 0.14 0.12 -0.04 3.06 3.29 1f2yA1 PHE 76 HD2 0.00 0.12 0.10 -0.04 7.28 7.46 1f2yA1 PHE 76 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 1f2yA1 PHE 76 HZ -0.20 -0.00 -0.04 -0.04 7.32 7.04 1f2yA1 ASP 77 H 0.16 0.18 0.14 -0.55 8.40 8.33 1f2yA1 ASP 77 HA 0.18 0.15 0.78 -0.75 4.63 4.99 1f2yA1 ASP 77 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 1f2yA1 ASP 77 HB3 0.07 0.00 0.09 -0.04 2.70 2.83 1f2yA1 LYS 78 H 0.08 0.02 0.17 -0.55 8.42 8.14 1f2yA1 LYS 78 HA 0.07 0.24 0.56 -0.75 4.32 4.43 1f2yA1 LYS 78 HB2 0.05 0.08 0.18 -0.04 1.87 2.14 1f2yA1 LYS 78 HB3 0.04 0.02 0.05 -0.04 1.79 1.86 1f2yA1 LYS 78 HG2 0.06 0.11 0.00 -0.04 1.46 1.58 1f2yA1 LYS 78 HG3 0.06 -0.10 0.00 -0.04 1.46 1.38 1f2yA1 LYS 78 HD2 0.03 -0.05 0.07 -0.04 1.69 1.70 1f2yA1 LYS 78 HD3 0.03 0.02 0.03 -0.04 1.68 1.73 1f2yA1 LYS 78 HE2 0.03 0.01 0.02 -0.04 2.99 3.00 1f2yA1 LYS 78 HE3 0.04 0.12 -0.01 -0.04 2.99 3.09 1f2yA1 GLY 79 H 0.05 -0.08 -0.25 -0.55 8.43 7.61 1f2yA1 GLY 79 HA2 0.02 0.20 0.67 -0.51 4.01 4.39 1f2yA1 GLY 79 HA3 0.03 -0.09 0.32 -0.51 4.01 3.77 1f2yA1 GLN 80 H 0.01 0.07 0.12 -0.55 8.47 8.12 1f2yA1 GLN 80 HA -0.02 0.09 0.42 -0.75 4.36 4.10 1f2yA1 GLN 80 HB2 -0.02 0.03 0.09 -0.04 2.15 2.21 1f2yA1 GLN 80 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1f2yA1 GLN 80 HG2 0.01 -0.08 0.04 -0.04 2.40 2.34 1f2yA1 GLN 80 HG3 -0.01 0.09 0.00 -0.04 2.39 2.43 1f2yA1 GLN 80 HE21 -0.03 0.02 0.04 -0.04 6.97 6.95 1f2yA1 GLN 80 HE22 -0.03 0.03 0.04 -0.04 7.69 7.68 1f2yA1 ARG 81 H -0.06 0.12 0.19 -0.55 8.46 8.16 1f2yA1 ARG 81 HA 0.08 0.22 0.92 -0.75 4.34 4.81 1f2yA1 ARG 81 HB2 -0.27 0.01 0.09 -0.04 1.90 1.69 1f2yA1 ARG 81 HB3 -0.58 -0.04 0.18 -0.04 1.80 1.33 1f2yA1 ARG 81 HG2 -0.03 -0.00 -0.09 -0.04 1.67 1.51 1f2yA1 ARG 81 HG3 -0.09 0.09 -0.12 -0.04 1.67 1.51 1f2yA1 ARG 81 HD2 -0.36 -0.03 0.01 -0.04 3.22 2.80 1f2yA1 ARG 81 HD3 -0.77 -0.06 0.02 -0.04 3.22 2.37 1f2yA1 THR 82 H -0.02 0.21 0.01 -0.55 8.28 7.93 1f2yA1 THR 82 HA -0.02 0.32 0.61 -0.75 4.39 4.55 1f2yA1 THR 82 HB -0.04 -0.00 -0.17 -0.04 4.32 4.06 1f2yA1 THR 82 HG23 -0.07 -0.02 -0.28 -0.04 1.22 0.82 1f2yA1 ASP 83 H 0.00 0.46 0.13 -0.55 8.40 8.45 1f2yA1 ASP 83 HA -0.01 0.20 0.79 -0.75 4.63 4.86 1f2yA1 ASP 83 HB2 0.05 -0.06 0.17 -0.04 2.71 2.84 1f2yA1 ASP 83 HB3 0.04 0.09 0.05 -0.04 2.70 2.84 1f2yA1 LYS 84 H -0.06 0.16 0.13 -0.55 8.42 8.10 1f2yA1 LYS 84 HA -0.12 0.16 0.27 -0.75 4.32 3.87 1f2yA1 LYS 84 HB2 -0.29 0.06 0.11 -0.04 1.87 1.71 1f2yA1 LYS 84 HB3 -0.16 0.02 0.12 -0.04 1.79 1.73 1f2yA1 LYS 84 HG2 -0.21 -0.11 0.12 -0.04 1.46 1.22 1f2yA1 LYS 84 HG3 -0.92 0.05 -0.06 -0.04 1.46 0.50 1f2yA1 LYS 84 HD2 -0.19 0.04 0.02 -0.04 1.69 1.51 1f2yA1 LYS 84 HD3 -0.12 -0.00 0.05 -0.04 1.68 1.57 1f2yA1 LYS 84 HE2 -0.03 0.02 0.01 -0.04 2.99 2.95 1f2yA1 LYS 84 HE3 0.05 -0.03 0.02 -0.04 2.99 2.98 1f2yA1 TYR 85 H 0.08 -0.01 -0.34 -0.55 8.29 7.46 1f2yA1 TYR 85 HA -0.02 0.23 0.64 -0.75 4.56 4.65 1f2yA1 TYR 85 HB2 -0.03 -0.07 -0.03 -0.04 3.06 2.90 1f2yA1 TYR 85 HB3 -0.02 0.06 0.13 -0.04 2.98 3.11 1f2yA1 TYR 85 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1f2yA1 TYR 85 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.79 1f2yA1 GLY 86 H -0.00 0.49 -0.39 -0.55 8.43 7.97 1f2yA1 GLY 86 HA2 -0.02 0.05 0.23 -0.51 4.01 3.76 1f2yA1 GLY 86 HA3 -0.00 0.12 0.42 -0.51 4.01 4.04 1f2yA1 ARG 87 H 0.04 -0.10 -0.22 -0.55 8.46 7.62 1f2yA1 ARG 87 HA -0.10 0.29 0.77 -0.75 4.34 4.55 1f2yA1 ARG 87 HB2 0.02 -0.16 0.00 -0.04 1.90 1.72 1f2yA1 ARG 87 HB3 -0.03 0.05 -0.17 -0.04 1.80 1.61 1f2yA1 ARG 87 HG2 -0.01 0.05 -0.15 -0.04 1.67 1.51 1f2yA1 ARG 87 HG3 0.05 -0.01 -0.22 -0.04 1.67 1.45 1f2yA1 ARG 87 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.98 1f2yA1 ARG 87 HD3 -0.04 0.02 -0.11 -0.04 3.22 3.05 1f2yA1 GLY 88 H -0.45 0.56 0.40 -0.55 8.43 8.39 1f2yA1 GLY 88 HA2 -0.08 0.30 0.68 -0.51 4.01 4.40 1f2yA1 GLY 88 HA3 -0.64 -0.00 0.37 -0.51 4.01 3.23 1f2yA1 LEU 89 H 0.18 0.51 0.09 -0.55 8.37 8.60 1f2yA1 LEU 89 HA 0.04 0.23 0.83 -0.75 4.35 4.70 1f2yA1 LEU 89 HB2 0.08 0.06 0.10 -0.04 1.64 1.85 1f2yA1 LEU 89 HB3 0.01 -0.07 -0.01 -0.04 1.64 1.53 1f2yA1 LEU 89 HG 0.03 0.00 -0.37 -0.04 1.64 1.26 1f2yA1 LEU 89 HD13 0.03 -0.00 -0.24 -0.04 0.93 0.67 1f2yA1 LEU 89 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 1f2yA1 ALA 90 H -0.01 0.48 0.22 -0.55 8.40 8.55 1f2yA1 ALA 90 HA -0.22 0.13 0.69 -0.75 4.34 4.19 1f2yA1 ALA 90 HB3 -0.38 0.00 -0.29 -0.04 1.41 0.71 1f2yA1 TYR 91 H -0.02 0.79 0.29 -0.55 8.29 8.80 1f2yA1 TYR 91 HA -0.07 0.04 0.79 -0.75 4.56 4.57 1f2yA1 TYR 91 HB2 0.16 0.07 0.16 -0.04 3.06 3.40 1f2yA1 TYR 91 HB3 -0.13 -0.04 0.03 -0.04 2.98 2.79 1f2yA1 TYR 91 HD2 0.09 0.12 -0.04 -0.04 7.15 7.29 1f2yA1 TYR 91 HE2 0.03 0.01 -0.14 -0.04 6.85 6.71 1f2yA1 ILE 92 H -0.10 0.09 0.15 -0.55 8.25 7.84 1f2yA1 ILE 92 HA -0.09 0.34 0.98 -0.75 4.18 4.66 1f2yA1 ILE 92 HB -0.09 -0.11 0.07 -0.04 1.89 1.72 1f2yA1 ILE 92 HG12 -0.11 -0.04 -0.24 -0.04 1.49 1.06 1f2yA1 ILE 92 HG13 -0.12 0.04 -0.17 -0.04 1.21 0.91 1f2yA1 ILE 92 HG23 -0.10 0.03 -0.17 -0.04 0.93 0.65 1f2yA1 ILE 92 HD13 -0.39 0.04 -0.29 -0.04 0.88 0.19 1f2yA1 TYR 93 H 0.14 0.66 0.25 -0.55 8.29 8.78 1f2yA1 TYR 93 HA -0.01 0.21 0.79 -0.75 4.56 4.80 1f2yA1 TYR 93 HB2 -0.03 -0.01 -0.04 -0.04 3.06 2.94 1f2yA1 TYR 93 HB3 -0.02 -0.05 -0.32 -0.04 2.98 2.55 1f2yA1 TYR 93 HD2 -0.03 0.11 -0.46 -0.04 7.15 6.73 1f2yA1 TYR 93 HE2 -0.02 0.03 -0.15 -0.04 6.85 6.67 1f2yA1 ALA 94 H 0.05 0.83 0.21 -0.55 8.40 8.95 1f2yA1 ALA 94 HA 0.02 0.22 0.93 -0.75 4.34 4.75 1f2yA1 ALA 94 HB3 -0.01 0.02 0.03 -0.04 1.41 1.42 1f2yA1 ASP 95 H 0.02 0.75 0.25 -0.55 8.40 8.87 1f2yA1 ASP 95 HA 0.01 0.03 0.40 -0.75 4.63 4.32 1f2yA1 ASP 95 HB2 0.01 0.12 -0.12 -0.04 2.71 2.68 1f2yA1 ASP 95 HB3 0.01 0.04 0.22 -0.04 2.70 2.93 1f2yA1 GLY 96 H 0.06 0.07 -0.36 -0.55 8.43 7.64 1f2yA1 GLY 96 HA2 0.02 -0.03 0.20 -0.51 4.01 3.68 1f2yA1 GLY 96 HA3 0.02 0.15 0.35 -0.51 4.01 4.02 1f2yA1 LYS 97 H 0.08 0.69 -0.48 -0.55 8.42 8.16 1f2yA1 LYS 97 HA 0.10 0.13 0.77 -0.75 4.32 4.58 1f2yA1 LYS 97 HB2 0.04 0.07 0.05 -0.04 1.87 1.98 1f2yA1 LYS 97 HB3 0.04 -0.04 -0.07 -0.04 1.79 1.69 1f2yA1 LYS 97 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.38 1f2yA1 LYS 97 HG3 0.03 0.15 -0.05 -0.04 1.46 1.55 1f2yA1 LYS 97 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1f2yA1 LYS 97 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 1f2yA1 LYS 97 HE2 0.01 0.05 0.00 -0.04 2.99 3.02 1f2yA1 LYS 97 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.94 1f2yA1 MET 98 H 0.02 0.17 0.12 -0.55 8.47 8.25 1f2yA1 MET 98 HA -0.51 0.19 0.54 -0.75 4.52 3.98 1f2yA1 MET 98 HB2 -0.32 0.10 0.07 -0.04 2.15 1.97 1f2yA1 MET 98 HB3 -0.15 -0.12 0.14 -0.04 2.03 1.86 1f2yA1 MET 98 HG2 -0.39 -0.10 0.03 -0.04 2.63 2.13 1f2yA1 MET 98 HG3 -1.22 0.07 -0.11 -0.04 2.56 1.26 1f2yA1 MET 98 HE3 -0.41 0.03 -0.03 -0.04 2.10 1.65 1f2yA1 VAL 99 H -0.16 0.77 0.42 -0.55 8.24 8.72 1f2yA1 VAL 99 HA 0.04 0.09 0.40 -0.75 4.13 3.91 1f2yA1 VAL 99 HB -0.04 -0.06 0.10 -0.04 2.12 2.09 1f2yA1 VAL 99 HG13 0.06 0.01 -0.09 -0.04 0.97 0.92 1f2yA1 VAL 99 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 1f2yA1 ASN 100 H -0.07 0.08 -0.08 -0.55 8.53 7.92 1f2yA1 ASN 100 HA 0.01 0.12 0.29 -0.75 4.76 4.43 1f2yA1 ASN 100 HB2 0.07 -0.09 0.05 -0.04 2.88 2.86 1f2yA1 ASN 100 HB3 0.09 0.17 -0.01 -0.04 2.79 3.00 1f2yA1 ASN 100 HD21 -0.02 0.04 0.30 -0.04 7.03 7.31 1f2yA1 ASN 100 HD22 0.08 0.55 0.06 -0.04 7.74 8.39 1f2yA1 GLU 101 H -0.04 0.04 -0.28 -0.55 8.60 7.78 1f2yA1 GLU 101 HA -0.04 0.05 0.31 -0.75 4.29 3.87 1f2yA1 GLU 101 HB2 0.01 -0.06 0.04 -0.04 2.09 2.03 1f2yA1 GLU 101 HB3 0.01 0.08 0.08 -0.04 1.99 2.11 1f2yA1 GLU 101 HG2 -0.20 -0.02 -0.03 -0.04 2.34 2.05 1f2yA1 GLU 101 HG3 -0.15 -0.00 -0.06 -0.04 2.34 2.09 1f2yA1 ALA 102 H 0.02 0.52 -0.11 -0.55 8.40 8.28 1f2yA1 ALA 102 HA 0.05 0.01 0.29 -0.75 4.34 3.93 1f2yA1 ALA 102 HB3 0.24 0.03 0.02 -0.04 1.41 1.66 1f2yA1 LEU 103 H -0.00 0.54 -0.33 -0.55 8.37 8.02 1f2yA1 LEU 103 HA -0.46 0.01 0.27 -0.75 4.35 3.41 1f2yA1 LEU 103 HB2 -0.04 0.18 0.07 -0.04 1.64 1.81 1f2yA1 LEU 103 HB3 -0.10 -0.04 -0.20 -0.04 1.64 1.26 1f2yA1 LEU 103 HG 0.09 0.04 -0.00 -0.04 1.64 1.73 1f2yA1 LEU 103 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 1f2yA1 LEU 103 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1f2yA1 VAL 104 H -0.05 0.37 -0.16 -0.55 8.24 7.85 1f2yA1 VAL 104 HA -0.02 0.10 0.40 -0.75 4.13 3.86 1f2yA1 VAL 104 HB -0.03 0.03 0.12 -0.04 2.12 2.20 1f2yA1 VAL 104 HG13 0.03 0.03 -0.17 -0.04 0.97 0.82 1f2yA1 VAL 104 HG23 0.01 0.01 -0.22 -0.04 0.95 0.72 1f2yA1 ARG 105 H -0.06 0.72 -0.08 -0.55 8.46 8.49 1f2yA1 ARG 105 HA -0.02 0.08 0.28 -0.75 4.34 3.92 1f2yA1 ARG 105 HB2 -0.04 -0.10 0.03 -0.04 1.90 1.75 1f2yA1 ARG 105 HB3 -0.02 0.08 0.05 -0.04 1.80 1.86 1f2yA1 ARG 105 HG2 -0.00 -0.06 -0.04 -0.04 1.67 1.53 1f2yA1 ARG 105 HG3 -0.01 0.04 -0.19 -0.04 1.67 1.47 1f2yA1 ARG 105 HD2 -0.02 0.07 0.16 -0.04 3.22 3.40 1f2yA1 ARG 105 HD3 -0.04 -0.08 0.07 -0.04 3.22 3.13 1f2yA1 GLN 106 H -0.15 0.42 -0.32 -0.55 8.47 7.87 1f2yA1 GLN 106 HA -0.06 0.11 0.62 -0.75 4.36 4.28 1f2yA1 GLN 106 HB2 -0.45 0.04 0.03 -0.04 2.15 1.73 1f2yA1 GLN 106 HB3 -0.20 -0.06 0.07 -0.04 2.02 1.79 1f2yA1 GLN 106 HG2 -0.12 0.08 -0.02 -0.04 2.40 2.31 1f2yA1 GLN 106 HG3 -0.36 -0.06 -0.04 -0.04 2.39 1.88 1f2yA1 GLN 106 HE21 0.08 -0.01 -0.05 -0.04 6.97 6.95 1f2yA1 GLN 106 HE22 0.11 -0.03 -0.07 -0.04 7.69 7.67 1f2yA1 GLY 107 H -0.04 0.54 -0.37 -0.55 8.43 8.01 1f2yA1 GLY 107 HA2 0.01 0.09 0.38 -0.51 4.01 3.98 1f2yA1 GLY 107 HA3 -0.07 0.13 0.42 -0.51 4.01 3.98 1f2yA1 LEU 108 H -0.21 0.59 -0.03 -0.55 8.37 8.17 1f2yA1 LEU 108 HA -0.25 0.13 0.86 -0.75 4.35 4.33 1f2yA1 LEU 108 HB2 -0.36 0.09 0.08 -0.04 1.64 1.40 1f2yA1 LEU 108 HB3 -0.18 -0.12 0.16 -0.04 1.64 1.46 1f2yA1 LEU 108 HG -0.28 0.11 -0.27 -0.04 1.64 1.17 1f2yA1 LEU 108 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 1f2yA1 LEU 108 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.70 1f2yA1 ALA 109 H -0.15 0.27 -0.12 -0.55 8.40 7.85 1f2yA1 ALA 109 HA -0.11 0.16 0.48 -0.75 4.34 4.11 1f2yA1 ALA 109 HB3 -0.05 -0.02 -0.27 -0.04 1.41 1.03 1f2yA1 LYS 110 H -0.04 0.61 0.28 -0.55 8.42 8.71 1f2yA1 LYS 110 HA 0.18 0.17 0.83 -0.75 4.32 4.75 1f2yA1 LYS 110 HB2 0.00 -0.04 0.03 -0.04 1.87 1.82 1f2yA1 LYS 110 HB3 0.13 0.07 0.03 -0.04 1.79 1.97 1f2yA1 LYS 110 HG2 -0.22 0.08 -0.12 -0.04 1.46 1.16 1f2yA1 LYS 110 HG3 -0.23 -0.01 -0.12 -0.04 1.46 1.05 1f2yA1 LYS 110 HD2 -0.04 -0.04 -0.05 -0.04 1.69 1.52 1f2yA1 LYS 110 HD3 0.22 0.01 -0.02 -0.04 1.68 1.85 1f2yA1 LYS 110 HE2 -1.29 0.05 -0.09 -0.04 2.99 1.63 1f2yA1 LYS 110 HE3 -0.39 -0.03 -0.06 -0.04 2.99 2.47 1f2yA1 VAL 111 H 0.12 0.15 0.12 -0.55 8.24 8.09 1f2yA1 VAL 111 HA 0.04 0.19 0.77 -0.75 4.13 4.38 1f2yA1 VAL 111 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 1f2yA1 VAL 111 HG13 0.02 0.06 -0.06 -0.04 0.97 0.96 1f2yA1 VAL 111 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 1f2yA1 ALA 112 H 0.03 0.49 0.00 -0.55 8.40 8.37 1f2yA1 ALA 112 HA 0.02 0.08 0.30 -0.75 4.34 3.99 1f2yA1 ALA 112 HB3 0.03 -0.04 -0.25 -0.04 1.41 1.11 1f2yA1 ALA 113 H -0.02 0.10 0.05 -0.55 8.40 7.98 1f2yA1 ALA 113 HA -0.15 0.06 0.45 -0.75 4.34 3.95 1f2yA1 ALA 113 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 1f2yA1 VAL 114 H -0.23 0.15 0.21 -0.55 8.24 7.82 1f2yA1 VAL 114 HA -0.21 0.10 0.65 -0.75 4.13 3.91 1f2yA1 VAL 114 HB -0.09 -0.01 0.06 -0.04 2.12 2.03 1f2yA1 VAL 114 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 1f2yA1 VAL 114 HG23 -0.03 0.05 0.00 -0.04 0.95 0.92 1f2yA1 TYR 115 H 0.04 0.24 0.07 -0.55 8.29 8.08 1f2yA1 TYR 115 HA 0.02 0.15 0.87 -0.75 4.56 4.85 1f2yA1 TYR 115 HB2 0.02 -0.05 0.09 -0.04 3.06 3.07 1f2yA1 TYR 115 HB3 0.01 0.08 0.03 -0.04 2.98 3.06 1f2yA1 TYR 115 HD2 0.02 -0.02 -0.03 -0.04 7.15 7.07 1f2yA1 TYR 115 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.76 1f2yA1 ALA 116 H 0.09 0.18 0.05 -0.55 8.40 8.17 1f2yA1 ALA 116 HA 0.06 -0.11 0.31 -0.75 4.34 3.85 1f2yA1 ALA 116 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 1f2yA1 PRO 117 HA 0.05 0.04 0.34 -0.51 4.44 4.35 1f2yA1 PRO 117 HB2 0.04 -0.01 0.06 -0.04 2.28 2.34 1f2yA1 PRO 117 HB3 0.03 0.09 0.07 -0.04 2.02 2.17 1f2yA1 PRO 117 HG2 0.04 -0.09 -0.07 -0.04 2.03 1.86 1f2yA1 PRO 117 HG3 0.03 0.14 -0.01 -0.04 2.03 2.15 1f2yA1 PRO 117 HD2 0.04 0.09 0.39 -0.04 3.68 4.15 1f2yA1 PRO 117 HD3 0.03 0.14 0.07 -0.04 3.65 3.86 1f2yA1 ASN 118 H 0.08 0.55 0.10 -0.55 8.53 8.70 1f2yA1 ASN 118 HA 0.07 -0.04 0.77 -0.75 4.76 4.81 1f2yA1 ASN 118 HB2 0.08 0.20 0.22 -0.04 2.88 3.34 1f2yA1 ASN 118 HB3 0.04 -0.04 0.19 -0.04 2.79 2.94 1f2yA1 ASN 118 HD21 0.04 0.58 -0.02 -0.04 7.03 7.59 1f2yA1 ASN 118 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 1f2yA1 ASN 119 H 0.06 0.32 -0.19 -0.55 8.53 8.18 1f2yA1 ASN 119 HA 0.09 0.18 0.71 -0.75 4.76 4.99 1f2yA1 ASN 119 HB2 0.04 -0.00 0.05 -0.04 2.88 2.93 1f2yA1 ASN 119 HB3 0.04 0.04 -0.38 -0.04 2.79 2.45 1f2yA1 ASN 119 HD21 0.04 0.05 -0.08 -0.04 7.03 7.00 1f2yA1 ASN 119 HD22 0.03 0.01 -0.21 -0.04 7.74 7.54 1f2yA1 THR 120 H 0.06 0.11 0.09 -0.55 8.28 7.99 1f2yA1 THR 120 HA -0.02 0.13 0.39 -0.75 4.39 4.13 1f2yA1 THR 120 HB -0.34 -0.03 0.13 -0.04 4.32 4.05 1f2yA1 THR 120 HG23 -0.20 0.03 -0.03 -0.04 1.22 0.97 1f2yA1 HIS 121 H -0.03 0.10 -0.21 -0.55 8.41 7.72 1f2yA1 HIS 121 HA -0.01 0.21 0.65 -0.75 4.63 4.73 1f2yA1 HIS 121 HB2 -0.19 0.04 -0.02 -0.04 3.26 3.06 1f2yA1 HIS 121 HB3 -0.04 -0.04 0.13 -0.04 3.20 3.21 1f2yA1 HIS 121 HD2 -2.54 -0.00 -0.06 -0.04 6.97 4.32 1f2yA1 HIS 121 HE1 -0.11 0.07 -0.07 -0.04 7.75 7.60 1f2yA1 GLU 122 H 0.09 0.52 -0.51 -0.55 8.60 8.15 1f2yA1 GLU 122 HA 0.09 0.06 0.29 -0.75 4.29 3.98 1f2yA1 GLU 122 HB2 0.06 -0.02 0.08 -0.04 2.09 2.16 1f2yA1 GLU 122 HB3 0.04 0.05 0.07 -0.04 1.99 2.12 1f2yA1 GLU 122 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.13 1f2yA1 GLU 122 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 1f2yA1 GLN 123 H 0.07 0.22 -0.11 -0.55 8.47 8.10 1f2yA1 GLN 123 HA 0.03 0.10 0.40 -0.75 4.36 4.14 1f2yA1 GLN 123 HB2 0.06 0.04 0.14 -0.04 2.15 2.34 1f2yA1 GLN 123 HB3 0.06 0.04 -0.01 -0.04 2.02 2.08 1f2yA1 GLN 123 HG2 0.03 0.04 0.03 -0.04 2.40 2.45 1f2yA1 GLN 123 HG3 0.02 0.03 0.02 -0.04 2.39 2.42 1f2yA1 GLN 123 HE21 0.00 0.02 -0.04 -0.04 6.97 6.92 1f2yA1 GLN 123 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1f2yA1 HIS 124 H 0.17 0.09 -0.22 -0.55 8.41 7.91 1f2yA1 HIS 124 HA -0.00 0.07 0.34 -0.75 4.63 4.28 1f2yA1 HIS 124 HB2 -0.00 0.01 0.10 -0.04 3.26 3.33 1f2yA1 HIS 124 HB3 -0.01 0.08 0.14 -0.04 3.20 3.37 1f2yA1 HIS 124 HD2 -0.15 -0.05 -0.05 -0.04 6.97 6.68 1f2yA1 HIS 124 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.71 1f2yA1 LEU 125 H 0.07 0.62 -0.12 -0.55 8.37 8.39 1f2yA1 LEU 125 HA -0.14 -0.03 0.32 -0.75 4.35 3.75 1f2yA1 LEU 125 HB2 0.05 0.09 0.07 -0.04 1.64 1.81 1f2yA1 LEU 125 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 1f2yA1 LEU 125 HG 0.12 0.22 0.01 -0.04 1.64 1.95 1f2yA1 LEU 125 HD13 0.17 -0.01 -0.18 -0.04 0.93 0.87 1f2yA1 LEU 125 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.67 1f2yA1 ARG 126 H -0.00 0.61 -0.19 -0.55 8.46 8.32 1f2yA1 ARG 126 HA -0.02 -0.01 0.43 -0.75 4.34 3.98 1f2yA1 ARG 126 HB2 -0.01 0.15 0.22 -0.04 1.90 2.22 1f2yA1 ARG 126 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.73 1f2yA1 ARG 126 HG2 0.01 0.23 0.09 -0.04 1.67 1.95 1f2yA1 ARG 126 HG3 0.00 -0.10 -0.06 -0.04 1.67 1.47 1f2yA1 ARG 126 HD2 -0.02 -0.01 0.03 -0.04 3.22 3.18 1f2yA1 ARG 126 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1f2yA1 LYS 127 H -0.06 0.50 -0.21 -0.55 8.42 8.10 1f2yA1 LYS 127 HA -0.06 0.01 0.36 -0.75 4.32 3.88 1f2yA1 LYS 127 HB2 -0.08 0.18 0.23 -0.04 1.87 2.15 1f2yA1 LYS 127 HB3 -0.04 -0.05 0.05 -0.04 1.79 1.71 1f2yA1 LYS 127 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.39 1f2yA1 LYS 127 HG3 -0.00 0.21 0.03 -0.04 1.46 1.66 1f2yA1 LYS 127 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1f2yA1 LYS 127 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 1f2yA1 LYS 127 HE2 0.09 -0.09 -0.26 -0.04 2.99 2.69 1f2yA1 LYS 127 HE3 0.11 0.05 0.03 -0.04 2.99 3.13 1f2yA1 SER 128 H -0.16 0.39 -0.07 -0.55 8.46 8.07 1f2yA1 SER 128 HA -0.09 0.04 0.43 -0.75 4.49 4.12 1f2yA1 SER 128 HB2 -0.13 0.05 0.08 -0.04 3.95 3.91 1f2yA1 SER 128 HB3 -0.09 -0.02 0.01 -0.04 3.93 3.80 1f2yA1 GLU 129 H -0.06 0.54 -0.13 -0.55 8.60 8.41 1f2yA1 GLU 129 HA 0.05 0.14 0.37 -0.75 4.29 4.10 1f2yA1 GLU 129 HB2 0.05 -0.03 0.12 -0.04 2.09 2.20 1f2yA1 GLU 129 HB3 -0.04 0.09 0.15 -0.04 1.99 2.15 1f2yA1 GLU 129 HG2 -0.20 0.01 -0.16 -0.04 2.34 1.94 1f2yA1 GLU 129 HG3 0.39 0.07 0.12 -0.04 2.34 2.88 1f2yA1 ALA 130 H -0.11 0.49 -0.19 -0.55 8.40 8.05 1f2yA1 ALA 130 HA -0.27 0.02 0.50 -0.75 4.34 3.84 1f2yA1 ALA 130 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 1f2yA1 GLN 131 H -0.09 0.46 -0.09 -0.55 8.47 8.20 1f2yA1 GLN 131 HA -0.07 -0.02 0.35 -0.75 4.36 3.87 1f2yA1 GLN 131 HB2 -0.05 0.01 0.17 -0.04 2.15 2.24 1f2yA1 GLN 131 HB3 -0.05 0.14 0.22 -0.04 2.02 2.29 1f2yA1 GLN 131 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.31 1f2yA1 GLN 131 HG3 -0.02 0.04 -0.09 -0.04 2.39 2.27 1f2yA1 GLN 131 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 1f2yA1 GLN 131 HE22 -0.02 0.02 0.00 -0.04 7.69 7.65 1f2yA1 ALA 132 H -0.05 0.51 -0.16 -0.55 8.40 8.15 1f2yA1 ALA 132 HA 0.02 0.02 0.38 -0.75 4.34 4.01 1f2yA1 ALA 132 HB3 0.14 0.04 0.09 -0.04 1.41 1.64 1f2yA1 LYS 133 H -0.30 0.45 -0.23 -0.55 8.42 7.79 1f2yA1 LYS 133 HA -0.41 0.03 0.55 -0.75 4.32 3.74 1f2yA1 LYS 133 HB2 -0.45 0.13 0.28 -0.04 1.87 1.79 1f2yA1 LYS 133 HB3 -0.50 -0.06 0.05 -0.04 1.79 1.23 1f2yA1 LYS 133 HG2 -3.12 -0.04 0.07 -0.04 1.46 -1.66 1f2yA1 LYS 133 HG3 -1.04 0.10 0.04 -0.04 1.46 0.52 1f2yA1 LYS 133 HD2 -0.66 -0.01 0.03 -0.04 1.69 1.01 1f2yA1 LYS 133 HD3 -1.61 -0.01 0.02 -0.04 1.68 0.04 1f2yA1 LYS 133 HE2 -0.58 -0.04 -0.00 -0.04 2.99 2.33 1f2yA1 LYS 133 HE3 -1.08 -0.02 -0.02 -0.04 2.99 1.83 1f2yA1 LYS 134 H -0.16 0.59 0.03 -0.55 8.42 8.33 1f2yA1 LYS 134 HA -0.08 -0.02 0.42 -0.75 4.32 3.89 1f2yA1 LYS 134 HB2 -0.09 -0.04 0.13 -0.04 1.87 1.83 1f2yA1 LYS 134 HB3 -0.06 0.18 0.19 -0.04 1.79 2.06 1f2yA1 LYS 134 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 1f2yA1 LYS 134 HG3 -0.05 -0.04 0.09 -0.04 1.46 1.42 1f2yA1 LYS 134 HD2 -0.04 -0.04 0.01 -0.04 1.69 1.57 1f2yA1 LYS 134 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1f2yA1 LYS 134 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1f2yA1 LYS 134 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1f2yA1 GLU 135 H -0.03 0.39 -0.31 -0.55 8.60 8.10 1f2yA1 GLU 135 HA -0.00 0.07 0.59 -0.75 4.29 4.19 1f2yA1 GLU 135 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1f2yA1 GLU 135 HB3 0.01 -0.07 0.12 -0.04 1.99 2.00 1f2yA1 GLU 135 HG2 -0.01 -0.06 -0.03 -0.04 2.34 2.20 1f2yA1 GLU 135 HG3 -0.02 0.24 0.06 -0.04 2.34 2.58 1f2yA1 LYS 136 H 0.02 0.46 -0.59 -0.55 8.42 7.75 1f2yA1 LYS 136 HA 0.12 0.34 0.36 -0.75 4.32 4.38 1f2yA1 LYS 136 HB2 0.03 0.03 -0.14 -0.04 1.87 1.75 1f2yA1 LYS 136 HB3 0.05 -0.16 0.24 -0.04 1.79 1.88 1f2yA1 LYS 136 HG2 0.03 -0.16 0.04 -0.04 1.46 1.33 1f2yA1 LYS 136 HG3 0.05 0.11 0.14 -0.04 1.46 1.72 1f2yA1 LYS 136 HD2 0.00 0.18 -0.19 -0.04 1.69 1.64 1f2yA1 LYS 136 HD3 0.01 -0.08 -0.12 -0.04 1.68 1.45 1f2yA1 LYS 136 HE2 0.00 -0.13 0.03 -0.04 2.99 2.85 1f2yA1 LYS 136 HE3 -0.01 -0.03 0.05 -0.04 2.99 2.97 1f2yA1 LEU 137 H 0.12 0.47 -0.14 -0.55 8.37 8.28 1f2yA1 LEU 137 HA 0.01 0.07 0.54 -0.75 4.35 4.22 1f2yA1 LEU 137 HB2 0.06 -0.03 -0.08 -0.04 1.64 1.55 1f2yA1 LEU 137 HB3 -0.03 0.08 -0.10 -0.04 1.64 1.56 1f2yA1 LEU 137 HG 0.03 0.01 -0.11 -0.04 1.64 1.53 1f2yA1 LEU 137 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1f2yA1 LEU 137 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1f2yA1 ASN 138 H -0.07 0.11 0.14 -0.55 8.53 8.17 1f2yA1 ASN 138 HA -0.25 -0.02 0.38 -0.75 4.76 4.11 1f2yA1 ASN 138 HB2 -0.44 0.25 0.06 -0.04 2.88 2.71 1f2yA1 ASN 138 HB3 -1.17 -0.07 0.11 -0.04 2.79 1.62 1f2yA1 ASN 138 HD21 -0.04 -0.08 0.01 -0.04 7.03 6.88 1f2yA1 ASN 138 HD22 -0.13 0.37 -0.05 -0.04 7.74 7.89 1f2yA1 ILE 139 H -0.66 0.52 0.38 -0.55 8.25 7.94 1f2yA1 ILE 139 HA -0.58 -0.03 0.46 -0.75 4.18 3.28 1f2yA1 ILE 139 HB -0.80 0.28 0.18 -0.04 1.89 1.52 1f2yA1 ILE 139 HG12 -0.40 -0.05 0.04 -0.04 1.49 1.04 1f2yA1 ILE 139 HG13 -0.55 -0.00 0.07 -0.04 1.21 0.68 1f2yA1 ILE 139 HG23 -1.62 -0.03 -0.19 -0.04 0.93 -0.95 1f2yA1 ILE 139 HD13 -0.36 -0.04 -0.21 -0.04 0.88 0.23 1f2yA1 TRP 140 H -0.21 0.80 -0.30 -0.55 7.97 7.71 1f2yA1 TRP 140 HA -0.06 0.12 0.75 -0.75 4.62 4.67 1f2yA1 TRP 140 HB2 -0.07 0.07 0.07 -0.04 3.23 3.26 1f2yA1 TRP 140 HB3 -0.05 -0.03 0.23 -0.04 3.23 3.34 1f2yA1 TRP 140 HD1 -0.09 0.06 -0.22 -0.04 7.22 6.93 1f2yA1 TRP 140 HE1 -0.08 0.02 0.06 -0.04 10.20 10.16 1f2yA1 TRP 140 HE3 -0.04 0.05 -0.02 -0.04 7.59 7.54 1f2yA1 TRP 140 HZ2 -0.05 -0.08 0.04 -0.04 7.44 7.30 1f2yA1 TRP 140 HZ3 -0.03 -0.03 -0.02 -0.04 7.13 7.01 1f2yA1 TRP 140 HH2 -0.04 -0.06 -0.01 -0.04 7.19 7.04 1f2yA1 SER 141 H -0.01 0.42 -0.69 -0.55 8.46 7.64 1f2yA1 SER 141 HA 0.07 0.23 0.70 -0.75 4.49 4.74 1f2yA1 SER 141 HB2 0.04 -0.09 0.06 -0.04 3.95 3.92 1f2yA1 SER 141 HB3 0.03 0.45 -0.19 -0.04 3.93 4.18