============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 39.243 6.837 -6.987 -99.200 -91.000 TYR 21 0.840 32.389 13.340 -8.020 -99.200 -91.000 PHE 28 1.000 27.101 11.669 -6.269 -99.200 -91.000 HIS 40 0.900 4.487 9.517 -6.348 -99.200 -91.000 TYR 48 0.840 9.472 1.882 10.540 -99.200 -91.000 PHE 55 1.000 21.050 5.614 10.197 -99.200 -91.000 PHE 70 1.000 30.715 8.027 -9.335 -99.200 -91.000 TYR 79 0.840 14.036 9.758 -13.389 -99.200 -91.000 TYR 85 0.840 28.228 0.463 -3.773 -99.200 -91.000 TYR 87 0.840 32.249 3.636 1.498 -99.200 -91.000 TYR 107 0.840 14.773 -7.032 -9.860 -99.200 -91.000 TYR 109 0.840 17.981 -2.735 -12.185 -99.200 -91.000 HIS 115 0.900 30.674 -2.324 -1.957 -99.200 -91.000 HIS 118 0.900 29.410 -5.560 3.979 -99.200 -91.000 TRP 134 1.040 13.856 -5.720 7.802 -99.200 -91.000 TRP6 134 1.020 12.859 -6.589 5.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f0qA1 LEU 7 HA 0.13 -0.01 0.17 -0.75 4.35 3.89 2f0qA1 LEU 7 HB2 0.09 -0.07 -0.06 -0.04 1.64 1.56 2f0qA1 LEU 7 HB3 0.14 0.08 -0.01 -0.04 1.64 1.81 2f0qA1 LEU 7 HG 0.05 -0.04 0.02 -0.04 1.64 1.63 2f0qA1 LEU 7 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 2f0qA1 LEU 7 HD23 0.11 0.08 -0.04 -0.04 0.89 1.00 2f0qA1 HIS 8 H 0.23 0.20 0.14 -0.55 8.41 8.44 2f0qA1 HIS 8 HA 0.03 0.11 0.85 -0.75 4.63 4.87 2f0qA1 HIS 8 HB2 0.03 0.01 0.08 -0.04 3.26 3.35 2f0qA1 HIS 8 HB3 0.06 -0.02 -0.23 -0.04 3.20 2.97 2f0qA1 HIS 8 HD2 0.13 -0.04 -0.01 -0.04 6.97 7.01 2f0qA1 HIS 8 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.72 2f0qA1 LYS 9 H -0.07 0.13 0.14 -0.55 8.42 8.06 2f0qA1 LYS 9 HA -0.16 0.24 0.70 -0.75 4.32 4.35 2f0qA1 LYS 9 HB2 -0.13 -0.01 0.10 -0.04 1.87 1.78 2f0qA1 LYS 9 HB3 -0.16 -0.01 -0.08 -0.04 1.79 1.50 2f0qA1 LYS 9 HG2 -0.35 -0.00 -0.20 -0.04 1.46 0.87 2f0qA1 LYS 9 HG3 -0.20 -0.02 -0.15 -0.04 1.46 1.04 2f0qA1 LYS 9 HD2 -0.24 0.02 -0.05 -0.04 1.69 1.37 2f0qA1 LYS 9 HD3 -0.56 -0.05 -0.12 -0.04 1.68 0.91 2f0qA1 LYS 9 HE2 -0.47 0.01 -0.08 -0.04 2.99 2.41 2f0qA1 LYS 9 HE3 -0.79 -0.03 -0.13 -0.04 2.99 2.00 2f0qA1 GLU 10 H -0.12 0.58 0.42 -0.55 8.60 8.93 2f0qA1 GLU 10 HA -0.06 0.22 0.94 -0.75 4.29 4.64 2f0qA1 GLU 10 HB2 0.21 -0.06 0.12 -0.04 2.09 2.32 2f0qA1 GLU 10 HB3 0.18 0.06 0.12 -0.04 1.99 2.31 2f0qA1 GLU 10 HG2 0.12 0.02 0.01 -0.04 2.34 2.45 2f0qA1 GLU 10 HG3 -0.53 0.03 -0.39 -0.04 2.34 1.41 2f0qA1 PRO 11 HA 0.01 0.22 0.76 -0.51 4.44 4.91 2f0qA1 PRO 11 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 2f0qA1 PRO 11 HB3 0.01 0.02 0.14 -0.04 2.02 2.14 2f0qA1 PRO 11 HG2 0.02 -0.01 0.13 -0.04 2.03 2.13 2f0qA1 PRO 11 HG3 0.02 0.05 0.11 -0.04 2.03 2.16 2f0qA1 PRO 11 HD2 0.05 0.09 0.28 -0.04 3.68 4.06 2f0qA1 PRO 11 HD3 0.02 0.17 0.21 -0.04 3.65 4.01 2f0qA1 ALA 12 H 0.01 0.64 0.42 -0.55 8.40 8.92 2f0qA1 ALA 12 HA 0.08 0.17 0.70 -0.75 4.34 4.54 2f0qA1 ALA 12 HB3 0.00 -0.03 -0.10 -0.04 1.41 1.25 2f0qA1 THR 13 H 0.04 0.43 0.30 -0.55 8.28 8.51 2f0qA1 THR 13 HA 0.00 0.18 1.02 -0.75 4.39 4.85 2f0qA1 THR 13 HB 0.03 -0.06 0.11 -0.04 4.32 4.36 2f0qA1 THR 13 HG23 0.01 0.05 -0.10 -0.04 1.22 1.14 2f0qA1 LEU 14 H -0.00 0.19 0.13 -0.55 8.37 8.14 2f0qA1 LEU 14 HA 0.00 -0.01 0.36 -0.75 4.35 3.95 2f0qA1 LEU 14 HB2 -0.01 0.01 0.00 -0.04 1.64 1.60 2f0qA1 LEU 14 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 2f0qA1 LEU 14 HG 0.01 0.06 -0.56 -0.04 1.64 1.10 2f0qA1 LEU 14 HD13 0.00 -0.03 -0.18 -0.04 0.93 0.68 2f0qA1 LEU 14 HD23 -0.01 -0.00 -0.20 -0.04 0.89 0.64 2f0qA1 ILE 15 H 0.03 0.50 0.43 -0.55 8.25 8.66 2f0qA1 ILE 15 HA 0.02 0.22 1.05 -0.75 4.18 4.72 2f0qA1 ILE 15 HB 0.05 0.06 -0.04 -0.04 1.89 1.91 2f0qA1 ILE 15 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 2f0qA1 ILE 15 HG13 0.06 -0.16 -0.40 -0.04 1.21 0.67 2f0qA1 ILE 15 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 2f0qA1 ILE 15 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.70 2f0qA1 LYS 16 H 0.03 0.49 0.31 -0.55 8.42 8.70 2f0qA1 LYS 16 HA 0.01 0.09 0.59 -0.75 4.32 4.26 2f0qA1 LYS 16 HB2 0.02 0.18 -0.27 -0.04 1.87 1.76 2f0qA1 LYS 16 HB3 0.02 -0.11 -0.05 -0.04 1.79 1.62 2f0qA1 LYS 16 HG2 0.01 0.06 -0.30 -0.04 1.46 1.19 2f0qA1 LYS 16 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 2f0qA1 LYS 16 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 2f0qA1 LYS 16 HD3 0.01 -0.07 -0.09 -0.04 1.68 1.49 2f0qA1 LYS 16 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2f0qA1 LYS 16 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.89 2f0qA1 ALA 17 H 0.01 0.19 0.12 -0.55 8.40 8.18 2f0qA1 ALA 17 HA 0.02 0.02 0.89 -0.75 4.34 4.52 2f0qA1 ALA 17 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 2f0qA1 ILE 18 H 0.02 0.54 0.46 -0.55 8.25 8.72 2f0qA1 ILE 18 HA 0.01 0.16 0.64 -0.75 4.18 4.23 2f0qA1 ILE 18 HB 0.02 0.08 0.05 -0.04 1.89 1.99 2f0qA1 ILE 18 HG12 0.03 -0.06 -0.15 -0.04 1.49 1.27 2f0qA1 ILE 18 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 2f0qA1 ILE 18 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 2f0qA1 ILE 18 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 2f0qA1 ASP 19 H 0.02 0.46 0.33 -0.55 8.40 8.67 2f0qA1 ASP 19 HA 0.02 0.16 0.21 -0.75 4.63 4.26 2f0qA1 ASP 19 HB2 0.01 0.01 0.27 -0.04 2.71 2.96 2f0qA1 ASP 19 HB3 0.01 0.21 -0.08 -0.04 2.70 2.79 2f0qA1 GLY 20 H 0.02 0.22 0.11 -0.55 8.43 8.23 2f0qA1 GLY 20 HA2 0.05 0.14 0.14 -0.51 4.01 3.84 2f0qA1 GLY 20 HA3 0.03 0.09 0.16 -0.51 4.01 3.79 2f0qA1 ASP 21 H 0.02 0.01 -0.23 -0.55 8.40 7.65 2f0qA1 ASP 21 HA 0.03 0.33 1.09 -0.75 4.63 5.33 2f0qA1 ASP 21 HB2 0.03 0.04 0.21 -0.04 2.71 2.95 2f0qA1 ASP 21 HB3 0.02 0.01 -0.11 -0.04 2.70 2.58 2f0qA1 THR 22 H 0.03 0.20 -0.17 -0.55 8.28 7.79 2f0qA1 THR 22 HA 0.04 0.39 1.12 -0.75 4.39 5.19 2f0qA1 THR 22 HB 0.01 -0.11 0.06 -0.04 4.32 4.24 2f0qA1 THR 22 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 2f0qA1 VAL 23 H 0.08 0.69 0.35 -0.55 8.24 8.81 2f0qA1 VAL 23 HA 0.04 0.05 1.12 -0.75 4.13 4.58 2f0qA1 VAL 23 HB 0.02 0.08 -0.02 -0.04 2.12 2.17 2f0qA1 VAL 23 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 2f0qA1 VAL 23 HG23 0.03 -0.00 -0.16 -0.04 0.95 0.77 2f0qA1 LYS 24 H 0.05 0.77 0.39 -0.55 8.42 9.08 2f0qA1 LYS 24 HA 0.12 0.25 0.95 -0.75 4.32 4.88 2f0qA1 LYS 24 HB2 0.05 -0.03 0.06 -0.04 1.87 1.91 2f0qA1 LYS 24 HB3 0.05 -0.08 0.23 -0.04 1.79 1.95 2f0qA1 LYS 24 HG2 0.05 -0.01 -0.09 -0.04 1.46 1.36 2f0qA1 LYS 24 HG3 0.08 0.11 -0.09 -0.04 1.46 1.51 2f0qA1 LYS 24 HD2 0.04 0.01 -0.18 -0.04 1.69 1.53 2f0qA1 LYS 24 HD3 0.04 -0.05 -0.13 -0.04 1.68 1.50 2f0qA1 LYS 24 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2f0qA1 LYS 24 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.90 2f0qA1 LEU 25 H 0.22 0.78 0.41 -0.55 8.37 9.23 2f0qA1 LEU 25 HA 0.06 0.11 1.02 -0.75 4.35 4.79 2f0qA1 LEU 25 HB2 0.12 0.01 -0.11 -0.04 1.64 1.63 2f0qA1 LEU 25 HB3 0.01 0.04 -0.06 -0.04 1.64 1.59 2f0qA1 LEU 25 HG -0.00 -0.04 -0.40 -0.04 1.64 1.15 2f0qA1 LEU 25 HD13 -0.64 -0.01 -0.22 -0.04 0.93 0.02 2f0qA1 LEU 25 HD23 -0.05 -0.01 -0.28 -0.04 0.89 0.51 2f0qA1 MET 26 H 0.07 0.67 0.27 -0.55 8.47 8.94 2f0qA1 MET 26 HA 0.12 0.30 0.78 -0.75 4.52 4.97 2f0qA1 MET 26 HB2 0.06 0.05 0.00 -0.04 2.15 2.21 2f0qA1 MET 26 HB3 0.06 -0.10 0.11 -0.04 2.03 2.06 2f0qA1 MET 26 HG2 0.04 0.00 -0.13 -0.04 2.63 2.50 2f0qA1 MET 26 HG3 0.05 -0.13 -0.28 -0.04 2.56 2.16 2f0qA1 MET 26 HE3 0.04 -0.01 -0.12 -0.04 2.10 1.97 2f0qA1 TYR 27 H 0.22 0.88 0.15 -0.55 8.29 8.98 2f0qA1 TYR 27 HA 0.08 0.14 0.92 -0.75 4.56 4.94 2f0qA1 TYR 27 HB2 0.18 -0.02 -0.23 -0.04 3.06 2.94 2f0qA1 TYR 27 HB3 0.31 0.04 -0.04 -0.04 2.98 3.24 2f0qA1 TYR 27 HD2 0.15 0.07 -0.06 -0.04 7.15 7.26 2f0qA1 TYR 27 HE2 0.19 -0.00 -0.05 -0.04 6.85 6.95 2f0qA1 LYS 28 H -0.30 0.23 0.13 -0.55 8.42 7.92 2f0qA1 LYS 28 HA -0.17 0.04 0.35 -0.75 4.32 3.78 2f0qA1 LYS 28 HB2 -0.41 0.08 -0.19 -0.04 1.87 1.31 2f0qA1 LYS 28 HB3 -0.14 0.02 0.26 -0.04 1.79 1.89 2f0qA1 LYS 28 HG2 -0.25 0.01 0.02 -0.04 1.46 1.20 2f0qA1 LYS 28 HG3 -0.20 0.01 0.07 -0.04 1.46 1.31 2f0qA1 LYS 28 HD2 -1.88 -0.11 -0.06 -0.04 1.69 -0.40 2f0qA1 LYS 28 HD3 -0.57 0.02 0.01 -0.04 1.68 1.11 2f0qA1 LYS 28 HE2 -0.13 0.02 0.08 -0.04 2.99 2.92 2f0qA1 LYS 28 HE3 -0.19 -0.01 0.10 -0.04 2.99 2.85 2f0qA1 GLY 29 H -0.03 0.06 -0.24 -0.55 8.43 7.68 2f0qA1 GLY 29 HA2 0.01 -0.01 0.22 -0.51 4.01 3.71 2f0qA1 GLY 29 HA3 -0.00 0.07 0.28 -0.51 4.01 3.85 2f0qA1 GLN 30 H 0.05 0.45 -0.62 -0.55 8.47 7.81 2f0qA1 GLN 30 HA 0.05 0.22 0.98 -0.75 4.36 4.86 2f0qA1 GLN 30 HB2 0.11 0.02 -0.00 -0.04 2.15 2.24 2f0qA1 GLN 30 HB3 0.07 0.08 0.06 -0.04 2.02 2.18 2f0qA1 GLN 30 HG2 0.03 0.07 -0.09 -0.04 2.40 2.37 2f0qA1 GLN 30 HG3 0.05 -0.04 0.01 -0.04 2.39 2.37 2f0qA1 GLN 30 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.90 2f0qA1 GLN 30 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2f0qA1 PRO 31 HA 0.10 0.19 0.79 -0.51 4.44 5.01 2f0qA1 PRO 31 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 2f0qA1 PRO 31 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 2f0qA1 PRO 31 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 2f0qA1 PRO 31 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 2f0qA1 PRO 31 HD2 0.05 0.09 0.26 -0.04 3.68 4.03 2f0qA1 PRO 31 HD3 0.04 0.19 0.28 -0.04 3.65 4.12 2f0qA1 MET 32 H 0.15 0.78 0.41 -0.55 8.47 9.26 2f0qA1 MET 32 HA 0.04 0.10 0.72 -0.75 4.52 4.62 2f0qA1 MET 32 HB2 0.13 0.11 -0.31 -0.04 2.15 2.04 2f0qA1 MET 32 HB3 0.28 -0.05 -0.05 -0.04 2.03 2.17 2f0qA1 MET 32 HG2 -0.49 -0.03 -0.18 -0.04 2.63 1.88 2f0qA1 MET 32 HG3 -0.12 0.03 0.15 -0.04 2.56 2.58 2f0qA1 MET 32 HE3 -0.71 -0.02 -0.01 -0.04 2.10 1.33 2f0qA1 THR 33 H -0.02 0.21 0.18 -0.55 8.28 8.11 2f0qA1 THR 33 HA 0.10 0.15 1.00 -0.75 4.39 4.87 2f0qA1 THR 33 HB -0.01 -0.01 0.06 -0.04 4.32 4.32 2f0qA1 THR 33 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.02 2f0qA1 PHE 34 H 0.21 0.98 0.47 -0.55 8.34 9.45 2f0qA1 PHE 34 HA -0.02 0.20 1.03 -0.75 4.62 5.08 2f0qA1 PHE 34 HB2 -0.04 0.03 0.05 -0.04 3.15 3.14 2f0qA1 PHE 34 HB3 -0.07 -0.00 -0.14 -0.04 3.06 2.80 2f0qA1 PHE 34 HD2 -0.11 0.02 -0.28 -0.04 7.28 6.87 2f0qA1 PHE 34 HE2 -0.35 0.02 -0.19 -0.04 7.38 6.82 2f0qA1 PHE 34 HZ -0.69 0.03 -0.13 -0.04 7.32 6.48 2f0qA1 ARG 35 H 0.05 0.77 0.25 -0.55 8.46 8.98 2f0qA1 ARG 35 HA 0.05 0.20 0.93 -0.75 4.34 4.75 2f0qA1 ARG 35 HB2 0.02 -0.07 0.01 -0.04 1.90 1.82 2f0qA1 ARG 35 HB3 0.03 0.03 0.09 -0.04 1.80 1.90 2f0qA1 ARG 35 HG2 0.04 -0.09 -0.05 -0.04 1.67 1.53 2f0qA1 ARG 35 HG3 0.03 0.10 -0.27 -0.04 1.67 1.50 2f0qA1 ARG 35 HD2 0.03 0.17 0.10 -0.04 3.22 3.48 2f0qA1 ARG 35 HD3 0.02 -0.09 -0.00 -0.04 3.22 3.11 2f0qA1 LEU 36 H 0.03 0.66 0.29 -0.55 8.37 8.81 2f0qA1 LEU 36 HA 0.00 0.08 0.54 -0.75 4.35 4.22 2f0qA1 LEU 36 HB2 0.03 -0.00 0.21 -0.04 1.64 1.83 2f0qA1 LEU 36 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 2f0qA1 LEU 36 HG 0.03 0.06 -0.04 -0.04 1.64 1.65 2f0qA1 LEU 36 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 2f0qA1 LEU 36 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 2f0qA1 LEU 37 H -0.11 0.67 0.37 -0.55 8.37 8.75 2f0qA1 LEU 37 HA -0.03 0.04 0.44 -0.75 4.35 4.04 2f0qA1 LEU 37 HB2 -0.62 0.02 -0.15 -0.04 1.64 0.84 2f0qA1 LEU 37 HB3 -0.30 -0.03 -0.16 -0.04 1.64 1.11 2f0qA1 LEU 37 HG -0.18 -0.02 -0.23 -0.04 1.64 1.16 2f0qA1 LEU 37 HD13 -0.49 -0.02 -0.12 -0.04 0.93 0.26 2f0qA1 LEU 37 HD23 -0.03 0.03 0.01 -0.04 0.89 0.86 2f0qA1 LEU 38 H 0.05 0.18 0.15 -0.55 8.37 8.20 2f0qA1 LEU 38 HA 0.08 0.05 0.25 -0.75 4.35 3.97 2f0qA1 LEU 38 HB2 0.19 0.15 -0.33 -0.04 1.64 1.61 2f0qA1 LEU 38 HB3 0.12 0.00 0.04 -0.04 1.64 1.76 2f0qA1 LEU 38 HG 0.20 -0.06 -0.30 -0.04 1.64 1.44 2f0qA1 LEU 38 HD13 0.17 -0.03 -0.18 -0.04 0.93 0.86 2f0qA1 LEU 38 HD23 0.07 0.09 0.06 -0.04 0.89 1.08 2f0qA1 VAL 39 H 0.06 0.34 -0.52 -0.55 8.24 7.56 2f0qA1 VAL 39 HA 0.06 0.24 1.18 -0.75 4.13 4.85 2f0qA1 VAL 39 HB 0.04 0.03 -0.06 -0.04 2.12 2.09 2f0qA1 VAL 39 HG13 0.07 0.07 -0.20 -0.04 0.97 0.87 2f0qA1 VAL 39 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.72 2f0qA1 ASP 40 H 0.04 0.64 0.19 -0.55 8.40 8.73 2f0qA1 ASP 40 HA 0.03 0.13 0.88 -0.75 4.63 4.91 2f0qA1 ASP 40 HB2 0.04 0.00 -0.02 -0.04 2.71 2.69 2f0qA1 ASP 40 HB3 0.01 0.03 -0.07 -0.04 2.70 2.63 2f0qA1 THR 41 H 0.01 0.07 0.06 -0.55 8.28 7.87 2f0qA1 THR 41 HA -0.03 0.29 1.00 -0.75 4.39 4.90 2f0qA1 THR 41 HB -0.01 0.15 0.15 -0.04 4.32 4.57 2f0qA1 THR 41 HG23 -0.01 0.06 -0.12 -0.04 1.22 1.11 2f0qA1 PRO 42 HA -0.01 0.04 0.49 -0.51 4.44 4.45 2f0qA1 PRO 42 HB2 0.02 -0.09 -0.31 -0.04 2.28 1.86 2f0qA1 PRO 42 HB3 -0.00 0.03 0.00 -0.04 2.02 2.01 2f0qA1 PRO 42 HG2 0.05 0.02 -0.11 -0.04 2.03 1.95 2f0qA1 PRO 42 HG3 -0.04 0.06 0.01 -0.04 2.03 2.02 2f0qA1 PRO 42 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 2f0qA1 PRO 42 HD3 -0.06 0.24 0.16 -0.04 3.65 3.94 2f0qA1 GLU 43 H -0.00 0.13 0.19 -0.55 8.60 8.37 2f0qA1 GLU 43 HA 0.01 0.07 0.65 -0.75 4.29 4.27 2f0qA1 GLU 43 HB2 0.01 0.06 0.16 -0.04 2.09 2.28 2f0qA1 GLU 43 HB3 0.03 0.00 0.02 -0.04 1.99 2.00 2f0qA1 GLU 43 HG2 0.04 0.02 0.07 -0.04 2.34 2.43 2f0qA1 GLU 43 HG3 0.02 -0.09 0.12 -0.04 2.34 2.34 2f0qA1 THR 44 H 0.01 0.09 0.23 -0.55 8.28 8.07 2f0qA1 THR 44 HA 0.01 0.14 0.85 -0.75 4.39 4.63 2f0qA1 THR 44 HB 0.00 0.06 0.12 -0.04 4.32 4.47 2f0qA1 THR 44 HG23 0.01 0.01 -0.23 -0.04 1.22 0.96 2f0qA1 LYS 45 H 0.02 -0.15 0.10 -0.55 8.42 7.84 2f0qA1 LYS 45 HA -0.01 0.18 0.49 -0.75 4.32 4.23 2f0qA1 LYS 45 HB2 0.02 -0.12 0.21 -0.04 1.87 1.94 2f0qA1 LYS 45 HB3 -0.02 0.06 0.04 -0.04 1.79 1.83 2f0qA1 LYS 45 HG2 -0.00 -0.08 0.01 -0.04 1.46 1.34 2f0qA1 LYS 45 HG3 -0.02 0.01 -0.00 -0.04 1.46 1.41 2f0qA1 LYS 45 HD2 -0.03 0.02 -0.03 -0.04 1.69 1.61 2f0qA1 LYS 45 HD3 -0.01 0.06 -0.07 -0.04 1.68 1.62 2f0qA1 LYS 45 HE2 -0.02 -0.04 -0.05 -0.04 2.99 2.85 2f0qA1 LYS 45 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 2f0qA1 HIS 46 H 0.11 -0.04 0.06 -0.55 8.41 8.00 2f0qA1 HIS 46 HA -0.02 0.05 0.18 -0.75 4.63 4.09 2f0qA1 HIS 46 HB2 -0.02 -0.09 0.10 -0.04 3.26 3.21 2f0qA1 HIS 46 HB3 -0.01 -0.01 -0.22 -0.04 3.20 2.91 2f0qA1 HIS 46 HD2 -0.03 -0.05 0.04 -0.04 6.97 6.89 2f0qA1 HIS 46 HE1 -0.01 -0.03 0.07 -0.04 7.75 7.74 2f0qA1 PRO 47 HA 0.02 0.13 0.48 -0.51 4.44 4.55 2f0qA1 PRO 47 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 2f0qA1 PRO 47 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 2f0qA1 PRO 47 HG2 -0.19 0.03 0.07 -0.04 2.03 1.90 2f0qA1 PRO 47 HG3 -0.12 0.08 0.05 -0.04 2.03 2.00 2f0qA1 PRO 47 HD2 -1.27 0.08 0.16 -0.04 3.68 2.60 2f0qA1 PRO 47 HD3 -0.37 0.11 0.06 -0.04 3.65 3.41 2f0qA1 LYS 48 H 0.58 0.12 -0.06 -0.55 8.42 8.51 2f0qA1 LYS 48 HA 0.07 0.18 0.87 -0.75 4.32 4.68 2f0qA1 LYS 48 HB2 -0.07 0.01 0.04 -0.04 1.87 1.81 2f0qA1 LYS 48 HB3 0.03 0.04 0.07 -0.04 1.79 1.89 2f0qA1 LYS 48 HG2 0.11 0.02 -0.00 -0.04 1.46 1.55 2f0qA1 LYS 48 HG3 0.42 -0.07 0.11 -0.04 1.46 1.88 2f0qA1 LYS 48 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2f0qA1 LYS 48 HD3 0.08 0.01 0.01 -0.04 1.68 1.74 2f0qA1 LYS 48 HE2 0.01 -0.04 0.05 -0.04 2.99 2.98 2f0qA1 LYS 48 HE3 -0.15 0.02 0.02 -0.04 2.99 2.84 2f0qA1 LYS 49 H 0.03 0.28 -0.20 -0.55 8.42 7.98 2f0qA1 LYS 49 HA -0.03 -0.01 0.24 -0.75 4.32 3.77 2f0qA1 LYS 49 HB2 0.09 -0.05 -0.30 -0.04 1.87 1.57 2f0qA1 LYS 49 HB3 0.02 0.04 -0.14 -0.04 1.79 1.66 2f0qA1 LYS 49 HG2 -0.07 -0.05 0.03 -0.04 1.46 1.33 2f0qA1 LYS 49 HG3 -0.22 0.25 0.23 -0.04 1.46 1.68 2f0qA1 LYS 49 HD2 0.04 -0.12 0.03 -0.04 1.69 1.60 2f0qA1 LYS 49 HD3 -0.03 -0.08 0.01 -0.04 1.68 1.55 2f0qA1 LYS 49 HE2 -0.24 0.06 0.04 -0.04 2.99 2.81 2f0qA1 LYS 49 HE3 -0.18 -0.04 0.04 -0.04 2.99 2.77 2f0qA1 GLY 50 H 0.07 0.58 -0.13 -0.55 8.43 8.40 2f0qA1 GLY 50 HA2 0.02 0.17 0.19 -0.51 4.01 3.88 2f0qA1 GLY 50 HA3 0.01 0.04 0.65 -0.51 4.01 4.19 2f0qA1 VAL 51 H -0.00 0.17 0.06 -0.55 8.24 7.92 2f0qA1 VAL 51 HA -0.00 0.11 0.98 -0.75 4.13 4.47 2f0qA1 VAL 51 HB -0.02 -0.03 0.21 -0.04 2.12 2.24 2f0qA1 VAL 51 HG13 -0.01 0.00 0.04 -0.04 0.97 0.96 2f0qA1 VAL 51 HG23 -0.00 0.02 0.01 -0.04 0.95 0.94 2f0qA1 GLU 52 H -0.00 0.62 0.14 -0.55 8.60 8.81 2f0qA1 GLU 52 HA -0.02 0.13 0.53 -0.75 4.29 4.17 2f0qA1 GLU 52 HB2 -0.01 0.02 0.00 -0.04 2.09 2.06 2f0qA1 GLU 52 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 2f0qA1 GLU 52 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 2f0qA1 GLU 52 HG3 -0.00 0.36 0.23 -0.04 2.34 2.88 2f0qA1 LYS 53 H -0.04 0.14 0.16 -0.55 8.42 8.13 2f0qA1 LYS 53 HA -0.16 0.03 0.47 -0.75 4.32 3.92 2f0qA1 LYS 53 HB2 -0.05 -0.00 0.19 -0.04 1.87 1.97 2f0qA1 LYS 53 HB3 -0.00 0.07 0.04 -0.04 1.79 1.85 2f0qA1 LYS 53 HG2 -0.19 -0.01 0.07 -0.04 1.46 1.29 2f0qA1 LYS 53 HG3 -0.11 0.04 0.05 -0.04 1.46 1.40 2f0qA1 LYS 53 HD2 -0.27 0.05 -0.00 -0.04 1.69 1.43 2f0qA1 LYS 53 HD3 -0.73 0.03 -0.10 -0.04 1.68 0.84 2f0qA1 LYS 53 HE2 -1.27 -0.03 0.01 -0.04 2.99 1.65 2f0qA1 LYS 53 HE3 -0.41 -0.05 0.07 -0.04 2.99 2.55 2f0qA1 TYR 54 H -0.26 0.16 0.19 -0.55 8.29 7.83 2f0qA1 TYR 54 HA -0.04 -0.04 0.34 -0.75 4.56 4.06 2f0qA1 TYR 54 HB2 -0.10 0.38 0.30 -0.04 3.06 3.61 2f0qA1 TYR 54 HB3 -0.08 -0.02 0.18 -0.04 2.98 3.01 2f0qA1 TYR 54 HD2 -0.08 0.02 -0.13 -0.04 7.15 6.92 2f0qA1 TYR 54 HE2 -0.06 0.06 -0.07 -0.04 6.85 6.74 2f0qA1 GLY 55 H 0.01 0.43 -0.65 -0.55 8.43 7.68 2f0qA1 GLY 55 HA2 0.02 0.17 0.16 -0.51 4.01 3.85 2f0qA1 GLY 55 HA3 0.01 0.17 -0.05 -0.51 4.01 3.62 2f0qA1 PRO 56 HA 0.02 0.06 0.39 -0.51 4.44 4.40 2f0qA1 PRO 56 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2f0qA1 PRO 56 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 2f0qA1 PRO 56 HG2 -0.03 0.08 0.05 -0.04 2.03 2.09 2f0qA1 PRO 56 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 2f0qA1 PRO 56 HD2 -0.03 -0.05 0.01 -0.04 3.68 3.57 2f0qA1 PRO 56 HD3 -0.02 0.28 0.10 -0.04 3.65 3.97 2f0qA1 GLU 57 H 0.04 0.07 -0.41 -0.55 8.60 7.76 2f0qA1 GLU 57 HA 0.07 0.05 0.36 -0.75 4.29 4.02 2f0qA1 GLU 57 HB2 0.17 0.06 0.14 -0.04 2.09 2.43 2f0qA1 GLU 57 HB3 0.11 0.04 -0.04 -0.04 1.99 2.07 2f0qA1 GLU 57 HG2 0.19 0.05 0.03 -0.04 2.34 2.58 2f0qA1 GLU 57 HG3 0.09 0.01 0.03 -0.04 2.34 2.43 2f0qA1 ALA 58 H 0.06 0.67 -0.12 -0.55 8.40 8.46 2f0qA1 ALA 58 HA 0.03 0.04 0.44 -0.75 4.34 4.10 2f0qA1 ALA 58 HB3 0.01 0.04 0.20 -0.04 1.41 1.61 2f0qA1 SER 59 H 0.05 0.53 -0.09 -0.55 8.46 8.41 2f0qA1 SER 59 HA 0.05 -0.02 0.19 -0.75 4.49 3.96 2f0qA1 SER 59 HB2 0.03 0.08 -0.15 -0.04 3.95 3.87 2f0qA1 SER 59 HB3 0.03 -0.14 -0.04 -0.04 3.93 3.73 2f0qA1 ALA 60 H 0.07 0.55 -0.22 -0.55 8.40 8.25 2f0qA1 ALA 60 HA 0.03 0.02 0.43 -0.75 4.34 4.07 2f0qA1 ALA 60 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2f0qA1 PHE 61 H 0.21 0.51 -0.23 -0.55 8.34 8.28 2f0qA1 PHE 61 HA 0.01 0.01 0.43 -0.75 4.62 4.31 2f0qA1 PHE 61 HB2 0.01 0.10 0.13 -0.04 3.15 3.34 2f0qA1 PHE 61 HB3 0.01 0.11 0.15 -0.04 3.06 3.29 2f0qA1 PHE 61 HD2 0.00 0.02 -0.16 -0.04 7.28 7.10 2f0qA1 PHE 61 HE2 -0.00 -0.03 -0.12 -0.04 7.38 7.19 2f0qA1 PHE 61 HZ 0.00 -0.02 -0.11 -0.04 7.32 7.15 2f0qA1 THR 62 H 0.20 0.53 -0.10 -0.55 8.28 8.36 2f0qA1 THR 62 HA 0.09 -0.03 0.40 -0.75 4.39 4.09 2f0qA1 THR 62 HB 0.07 0.02 0.09 -0.04 4.32 4.46 2f0qA1 THR 62 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.05 2f0qA1 LYS 63 H 0.03 0.59 -0.23 -0.55 8.42 8.26 2f0qA1 LYS 63 HA -0.01 -0.07 0.36 -0.75 4.32 3.84 2f0qA1 LYS 63 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 2f0qA1 LYS 63 HB3 0.01 0.17 0.20 -0.04 1.79 2.13 2f0qA1 LYS 63 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 2f0qA1 LYS 63 HG3 -0.00 -0.07 -0.04 -0.04 1.46 1.31 2f0qA1 LYS 63 HD2 0.01 0.02 -0.05 -0.04 1.69 1.63 2f0qA1 LYS 63 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2f0qA1 LYS 63 HE2 0.00 -0.03 0.00 -0.04 2.99 2.93 2f0qA1 LYS 63 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2f0qA1 LYS 64 H -0.05 0.73 -0.06 -0.55 8.42 8.49 2f0qA1 LYS 64 HA -0.05 -0.02 0.31 -0.75 4.32 3.81 2f0qA1 LYS 64 HB2 -0.13 0.15 0.17 -0.04 1.87 2.01 2f0qA1 LYS 64 HB3 -0.12 -0.04 -0.05 -0.04 1.79 1.54 2f0qA1 LYS 64 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 2f0qA1 LYS 64 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 2f0qA1 LYS 64 HD2 -0.02 -0.10 -0.00 -0.04 1.69 1.53 2f0qA1 LYS 64 HD3 -0.02 0.57 0.17 -0.04 1.68 2.37 2f0qA1 LYS 64 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2f0qA1 LYS 64 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2f0qA1 MET 65 H -0.21 0.64 -0.17 -0.55 8.47 8.18 2f0qA1 MET 65 HA -0.17 0.00 0.30 -0.75 4.52 3.90 2f0qA1 MET 65 HB2 -0.45 0.08 0.09 -0.04 2.15 1.82 2f0qA1 MET 65 HB3 -0.13 0.04 0.08 -0.04 2.03 1.98 2f0qA1 MET 65 HG2 -0.07 -0.06 -0.12 -0.04 2.63 2.33 2f0qA1 MET 65 HG3 -0.14 -0.00 0.01 -0.04 2.56 2.38 2f0qA1 MET 65 HE3 0.01 -0.01 -0.19 -0.04 2.10 1.88 2f0qA1 LEU 66 H -0.06 0.56 -0.24 -0.55 8.37 8.08 2f0qA1 LEU 66 HA -0.03 0.01 0.47 -0.75 4.35 4.04 2f0qA1 LEU 66 HB2 -0.02 0.10 0.06 -0.04 1.64 1.73 2f0qA1 LEU 66 HB3 -0.02 -0.10 -0.04 -0.04 1.64 1.44 2f0qA1 LEU 66 HG -0.03 0.13 -0.02 -0.04 1.64 1.69 2f0qA1 LEU 66 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.70 2f0qA1 LEU 66 HD23 -0.03 -0.04 -0.14 -0.04 0.89 0.64 2f0qA1 GLU 67 H -0.04 0.72 0.02 -0.55 8.60 8.76 2f0qA1 GLU 67 HA -0.02 0.00 0.41 -0.75 4.29 3.93 2f0qA1 GLU 67 HB2 -0.03 0.22 0.10 -0.04 2.09 2.34 2f0qA1 GLU 67 HB3 -0.02 -0.02 -0.08 -0.04 1.99 1.83 2f0qA1 GLU 67 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 2f0qA1 GLU 67 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 2f0qA1 ASN 68 H -0.04 0.40 -0.45 -0.55 8.53 7.89 2f0qA1 ASN 68 HA -0.02 0.14 0.69 -0.75 4.76 4.81 2f0qA1 ASN 68 HB2 -0.06 0.14 0.03 -0.04 2.88 2.95 2f0qA1 ASN 68 HB3 -0.04 -0.09 0.11 -0.04 2.79 2.73 2f0qA1 ASN 68 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 2f0qA1 ASN 68 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.71 2f0qA1 ALA 69 H -0.03 0.35 -0.45 -0.55 8.40 7.73 2f0qA1 ALA 69 HA -0.02 0.05 0.57 -0.75 4.34 4.20 2f0qA1 ALA 69 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 2f0qA1 LYS 70 H -0.01 0.07 0.20 -0.55 8.42 8.13 2f0qA1 LYS 70 HA -0.01 0.18 0.72 -0.75 4.32 4.46 2f0qA1 LYS 70 HB2 -0.00 -0.10 0.16 -0.04 1.87 1.88 2f0qA1 LYS 70 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 2f0qA1 LYS 70 HG2 -0.01 0.08 0.04 -0.04 1.46 1.53 2f0qA1 LYS 70 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 2f0qA1 LYS 70 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2f0qA1 LYS 70 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2f0qA1 LYS 70 HE2 -0.00 0.02 0.04 -0.04 2.99 3.00 2f0qA1 LYS 70 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 2f0qA1 LYS 71 H -0.00 0.01 0.12 -0.55 8.42 8.00 2f0qA1 LYS 71 HA -0.00 0.25 0.77 -0.75 4.32 4.58 2f0qA1 LYS 71 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.84 2f0qA1 LYS 71 HB3 -0.00 0.13 -0.04 -0.04 1.79 1.84 2f0qA1 LYS 71 HG2 -0.00 0.04 -0.07 -0.04 1.46 1.38 2f0qA1 LYS 71 HG3 -0.00 -0.18 0.15 -0.04 1.46 1.38 2f0qA1 LYS 71 HD2 -0.01 0.05 -0.11 -0.04 1.69 1.57 2f0qA1 LYS 71 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.63 2f0qA1 LYS 71 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 2f0qA1 LYS 71 HE3 -0.01 -0.16 -0.10 -0.04 2.99 2.68 2f0qA1 ILE 72 H -0.01 0.31 0.22 -0.55 8.25 8.23 2f0qA1 ILE 72 HA 0.01 0.29 1.15 -0.75 4.18 4.87 2f0qA1 ILE 72 HB -0.02 0.13 0.09 -0.04 1.89 2.05 2f0qA1 ILE 72 HG12 -0.02 0.00 0.00 -0.04 1.49 1.43 2f0qA1 ILE 72 HG13 -0.01 -0.07 -0.23 -0.04 1.21 0.85 2f0qA1 ILE 72 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 2f0qA1 ILE 72 HD13 -0.02 0.03 -0.02 -0.04 0.88 0.83 2f0qA1 GLU 73 H 0.03 0.53 0.33 -0.55 8.60 8.95 2f0qA1 GLU 73 HA -0.02 0.28 0.99 -0.75 4.29 4.78 2f0qA1 GLU 73 HB2 -0.00 -0.11 -0.02 -0.04 2.09 1.92 2f0qA1 GLU 73 HB3 -0.06 0.02 -0.10 -0.04 1.99 1.80 2f0qA1 GLU 73 HG2 -0.04 0.03 -0.33 -0.04 2.34 1.96 2f0qA1 GLU 73 HG3 -0.02 -0.02 -0.56 -0.04 2.34 1.70 2f0qA1 VAL 74 H -0.07 0.86 0.36 -0.55 8.24 8.83 2f0qA1 VAL 74 HA -0.15 0.19 1.05 -0.75 4.13 4.46 2f0qA1 VAL 74 HB -0.63 -0.03 -0.09 -0.04 2.12 1.34 2f0qA1 VAL 74 HG13 -0.70 -0.01 -0.22 -0.04 0.97 -0.00 2f0qA1 VAL 74 HG23 -0.26 0.04 -0.04 -0.04 0.95 0.65 2f0qA1 GLU 75 H -0.04 0.59 0.26 -0.55 8.60 8.85 2f0qA1 GLU 75 HA 0.00 0.36 1.16 -0.75 4.29 5.07 2f0qA1 GLU 75 HB2 0.27 -0.03 -0.18 -0.04 2.09 2.10 2f0qA1 GLU 75 HB3 0.49 -0.16 0.15 -0.04 1.99 2.43 2f0qA1 GLU 75 HG2 0.30 0.11 -0.28 -0.04 2.34 2.43 2f0qA1 GLU 75 HG3 0.13 0.09 -0.22 -0.04 2.34 2.29 2f0qA1 PHE 76 H 0.13 0.24 0.14 -0.55 8.34 8.29 2f0qA1 PHE 76 HA 0.04 0.10 0.73 -0.75 4.62 4.74 2f0qA1 PHE 76 HB2 0.09 0.00 0.16 -0.04 3.15 3.37 2f0qA1 PHE 76 HB3 0.06 0.14 0.09 -0.04 3.06 3.31 2f0qA1 PHE 76 HD2 0.06 0.09 0.10 -0.04 7.28 7.49 2f0qA1 PHE 76 HE2 -0.07 0.03 0.02 -0.04 7.38 7.32 2f0qA1 PHE 76 HZ -0.17 -0.00 -0.05 -0.04 7.32 7.06 2f0qA1 ASP 77 H 0.17 0.16 0.17 -0.55 8.40 8.36 2f0qA1 ASP 77 HA 0.18 0.18 0.72 -0.75 4.63 4.96 2f0qA1 ASP 77 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 2f0qA1 ASP 77 HB3 0.06 -0.02 0.15 -0.04 2.70 2.85 2f0qA1 LYS 78 H 0.07 0.05 0.19 -0.55 8.42 8.19 2f0qA1 LYS 78 HA 0.06 0.26 0.64 -0.75 4.32 4.53 2f0qA1 LYS 78 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 2f0qA1 LYS 78 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 2f0qA1 LYS 78 HG2 0.05 0.10 0.01 -0.04 1.46 1.59 2f0qA1 LYS 78 HG3 0.05 -0.15 0.15 -0.04 1.46 1.46 2f0qA1 LYS 78 HD2 0.03 0.03 0.06 -0.04 1.69 1.76 2f0qA1 LYS 78 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 2f0qA1 LYS 78 HE2 0.03 0.07 0.16 -0.04 2.99 3.21 2f0qA1 LYS 78 HE3 0.03 -0.01 0.07 -0.04 2.99 3.04 2f0qA1 GLY 79 H 0.05 -0.09 -0.25 -0.55 8.43 7.60 2f0qA1 GLY 79 HA2 0.02 0.15 0.55 -0.51 4.01 4.23 2f0qA1 GLY 79 HA3 0.03 -0.05 0.27 -0.51 4.01 3.75 2f0qA1 GLN 80 H 0.01 0.08 0.13 -0.55 8.47 8.14 2f0qA1 GLN 80 HA -0.02 0.10 0.56 -0.75 4.36 4.25 2f0qA1 GLN 80 HB2 -0.03 0.02 0.12 -0.04 2.15 2.23 2f0qA1 GLN 80 HB3 -0.02 0.02 0.16 -0.04 2.02 2.14 2f0qA1 GLN 80 HG2 -0.00 -0.10 0.15 -0.04 2.40 2.40 2f0qA1 GLN 80 HG3 -0.02 0.04 -0.07 -0.04 2.39 2.30 2f0qA1 GLN 80 HE21 -0.06 -0.02 0.03 -0.04 6.97 6.88 2f0qA1 GLN 80 HE22 -0.04 0.17 0.07 -0.04 7.69 7.84 2f0qA1 ARG 81 H -0.05 0.11 0.21 -0.55 8.46 8.17 2f0qA1 ARG 81 HA 0.09 0.20 0.73 -0.75 4.34 4.61 2f0qA1 ARG 81 HB2 -0.21 0.00 0.09 -0.04 1.90 1.74 2f0qA1 ARG 81 HB3 -0.45 -0.03 0.12 -0.04 1.80 1.40 2f0qA1 ARG 81 HG2 -0.09 -0.03 0.00 -0.04 1.67 1.52 2f0qA1 ARG 81 HG3 -0.11 0.00 -0.08 -0.04 1.67 1.43 2f0qA1 ARG 81 HD2 -0.48 -0.02 0.01 -0.04 3.22 2.69 2f0qA1 ARG 81 HD3 -1.21 -0.05 0.02 -0.04 3.22 1.95 2f0qA1 THR 82 H -0.03 0.14 0.05 -0.55 8.28 7.89 2f0qA1 THR 82 HA -0.03 0.40 0.76 -0.75 4.39 4.77 2f0qA1 THR 82 HB -0.05 0.01 -0.18 -0.04 4.32 4.05 2f0qA1 THR 82 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.86 2f0qA1 ASP 83 H -0.01 0.43 0.15 -0.55 8.40 8.42 2f0qA1 ASP 83 HA -0.03 0.24 0.81 -0.75 4.63 4.90 2f0qA1 ASP 83 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 2f0qA1 ASP 83 HB3 0.02 0.11 0.03 -0.04 2.70 2.82 2f0qA1 LYS 84 H -0.07 0.18 0.14 -0.55 8.42 8.12 2f0qA1 LYS 84 HA -0.13 0.15 0.41 -0.75 4.32 3.99 2f0qA1 LYS 84 HB2 -0.24 0.05 0.14 -0.04 1.87 1.78 2f0qA1 LYS 84 HB3 -0.17 0.00 0.14 -0.04 1.79 1.72 2f0qA1 LYS 84 HG2 -0.53 -0.10 -0.05 -0.04 1.46 0.73 2f0qA1 LYS 84 HG3 -0.99 0.04 -0.26 -0.04 1.46 0.21 2f0qA1 LYS 84 HD2 -0.14 -0.00 -0.01 -0.04 1.69 1.49 2f0qA1 LYS 84 HD3 -0.31 0.03 -0.02 -0.04 1.68 1.34 2f0qA1 LYS 84 HE2 -0.15 0.03 0.03 -0.04 2.99 2.86 2f0qA1 LYS 84 HE3 -0.14 -0.05 0.06 -0.04 2.99 2.83 2f0qA1 TYR 85 H 0.06 -0.05 -0.44 -0.55 8.29 7.31 2f0qA1 TYR 85 HA -0.02 0.26 0.78 -0.75 4.56 4.83 2f0qA1 TYR 85 HB2 -0.02 -0.08 0.00 -0.04 3.06 2.93 2f0qA1 TYR 85 HB3 -0.01 0.06 0.10 -0.04 2.98 3.08 2f0qA1 TYR 85 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 2f0qA1 TYR 85 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2f0qA1 GLY 86 H -0.00 0.44 -0.31 -0.55 8.43 8.01 2f0qA1 GLY 86 HA2 -0.02 0.05 0.25 -0.51 4.01 3.78 2f0qA1 GLY 86 HA3 0.00 0.17 0.64 -0.51 4.01 4.32 2f0qA1 ARG 87 H 0.04 -0.13 -0.20 -0.55 8.46 7.61 2f0qA1 ARG 87 HA -0.10 0.32 0.84 -0.75 4.34 4.64 2f0qA1 ARG 87 HB2 0.02 -0.15 -0.01 -0.04 1.90 1.72 2f0qA1 ARG 87 HB3 -0.03 0.07 -0.17 -0.04 1.80 1.62 2f0qA1 ARG 87 HG2 -0.00 0.05 -0.20 -0.04 1.67 1.49 2f0qA1 ARG 87 HG3 0.06 -0.05 -0.26 -0.04 1.67 1.38 2f0qA1 ARG 87 HD2 0.00 0.03 -0.18 -0.04 3.22 3.03 2f0qA1 ARG 87 HD3 -0.02 0.03 -0.11 -0.04 3.22 3.08 2f0qA1 GLY 88 H -0.44 0.53 0.39 -0.55 8.43 8.37 2f0qA1 GLY 88 HA2 -0.12 0.29 0.70 -0.51 4.01 4.37 2f0qA1 GLY 88 HA3 -0.79 -0.01 0.37 -0.51 4.01 3.08 2f0qA1 LEU 89 H 0.17 0.63 0.22 -0.55 8.37 8.84 2f0qA1 LEU 89 HA 0.03 0.25 0.97 -0.75 4.35 4.84 2f0qA1 LEU 89 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 2f0qA1 LEU 89 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 2f0qA1 LEU 89 HG 0.01 0.01 -0.38 -0.04 1.64 1.25 2f0qA1 LEU 89 HD13 0.01 0.00 -0.23 -0.04 0.93 0.67 2f0qA1 LEU 89 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 2f0qA1 ALA 90 H -0.02 0.47 0.26 -0.55 8.40 8.56 2f0qA1 ALA 90 HA -0.23 0.17 0.89 -0.75 4.34 4.41 2f0qA1 ALA 90 HB3 -0.28 0.01 -0.29 -0.04 1.41 0.80 2f0qA1 TYR 91 H -0.05 0.77 0.30 -0.55 8.29 8.76 2f0qA1 TYR 91 HA -0.05 0.03 0.79 -0.75 4.56 4.58 2f0qA1 TYR 91 HB2 0.19 0.08 0.17 -0.04 3.06 3.45 2f0qA1 TYR 91 HB3 -0.05 -0.03 0.03 -0.04 2.98 2.88 2f0qA1 TYR 91 HD2 0.10 0.11 -0.06 -0.04 7.15 7.26 2f0qA1 TYR 91 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 2f0qA1 LEU 92 H -0.07 0.08 0.17 -0.55 8.37 8.00 2f0qA1 LEU 92 HA -0.06 0.32 0.99 -0.75 4.35 4.85 2f0qA1 LEU 92 HB2 -0.07 -0.04 0.05 -0.04 1.64 1.54 2f0qA1 LEU 92 HB3 -0.07 -0.00 -0.09 -0.04 1.64 1.43 2f0qA1 LEU 92 HG -0.13 0.07 -0.11 -0.04 1.64 1.43 2f0qA1 LEU 92 HD13 -0.31 0.03 -0.19 -0.04 0.93 0.41 2f0qA1 LEU 92 HD23 -0.08 0.01 -0.17 -0.04 0.89 0.60 2f0qA1 TYR 93 H 0.12 0.76 0.32 -0.55 8.29 8.94 2f0qA1 TYR 93 HA -0.02 0.19 0.81 -0.75 4.56 4.79 2f0qA1 TYR 93 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 2f0qA1 TYR 93 HB3 -0.03 -0.09 -0.26 -0.04 2.98 2.56 2f0qA1 TYR 93 HD2 -0.04 0.10 -0.48 -0.04 7.15 6.69 2f0qA1 TYR 93 HE2 -0.03 0.03 -0.16 -0.04 6.85 6.65 2f0qA1 ALA 94 H 0.04 0.85 0.22 -0.55 8.40 8.96 2f0qA1 ALA 94 HA 0.02 0.22 0.98 -0.75 4.34 4.80 2f0qA1 ALA 94 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2f0qA1 ASP 95 H 0.02 0.74 0.29 -0.55 8.40 8.90 2f0qA1 ASP 95 HA 0.01 0.02 0.38 -0.75 4.63 4.29 2f0qA1 ASP 95 HB2 0.00 0.16 -0.07 -0.04 2.71 2.76 2f0qA1 ASP 95 HB3 0.00 0.04 0.26 -0.04 2.70 2.96 2f0qA1 GLY 96 H 0.06 0.07 -0.39 -0.55 8.43 7.63 2f0qA1 GLY 96 HA2 0.04 -0.03 0.17 -0.51 4.01 3.68 2f0qA1 GLY 96 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 2f0qA1 LYS 97 H 0.08 0.59 -0.49 -0.55 8.42 8.04 2f0qA1 LYS 97 HA 0.08 0.19 0.98 -0.75 4.32 4.82 2f0qA1 LYS 97 HB2 0.02 0.10 0.08 -0.04 1.87 2.04 2f0qA1 LYS 97 HB3 0.03 -0.04 -0.09 -0.04 1.79 1.65 2f0qA1 LYS 97 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2f0qA1 LYS 97 HG3 0.04 0.02 -0.10 -0.04 1.46 1.37 2f0qA1 LYS 97 HD2 0.02 0.10 -0.05 -0.04 1.69 1.72 2f0qA1 LYS 97 HD3 0.02 0.22 0.03 -0.04 1.68 1.91 2f0qA1 LYS 97 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2f0qA1 LYS 97 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2f0qA1 MET 98 H -0.04 0.19 0.10 -0.55 8.47 8.18 2f0qA1 MET 98 HA -0.68 0.23 0.50 -0.75 4.52 3.81 2f0qA1 MET 98 HB2 -0.33 0.11 0.11 -0.04 2.15 1.99 2f0qA1 MET 98 HB3 -0.18 -0.17 0.15 -0.04 2.03 1.78 2f0qA1 MET 98 HG2 -0.40 -0.06 0.06 -0.04 2.63 2.18 2f0qA1 MET 98 HG3 -1.06 0.09 -0.07 -0.04 2.56 1.48 2f0qA1 MET 98 HE3 -0.64 0.03 -0.03 -0.04 2.10 1.42 2f0qA1 VAL 99 H -0.17 0.68 0.37 -0.55 8.24 8.58 2f0qA1 VAL 99 HA 0.04 0.09 0.38 -0.75 4.13 3.89 2f0qA1 VAL 99 HB -0.03 -0.06 0.06 -0.04 2.12 2.04 2f0qA1 VAL 99 HG13 0.07 0.02 -0.07 -0.04 0.97 0.95 2f0qA1 VAL 99 HG23 -0.03 0.04 -0.12 -0.04 0.95 0.80 2f0qA1 ASN 100 H -0.07 0.09 -0.13 -0.55 8.53 7.88 2f0qA1 ASN 100 HA 0.03 0.12 0.26 -0.75 4.76 4.42 2f0qA1 ASN 100 HB2 0.08 -0.04 -0.02 -0.04 2.88 2.86 2f0qA1 ASN 100 HB3 0.09 0.15 0.01 -0.04 2.79 3.00 2f0qA1 ASN 100 HD21 0.03 0.08 0.33 -0.04 7.03 7.43 2f0qA1 ASN 100 HD22 0.11 0.63 0.09 -0.04 7.74 8.52 2f0qA1 GLU 101 H -0.03 0.07 -0.29 -0.55 8.60 7.80 2f0qA1 GLU 101 HA 0.04 0.08 0.46 -0.75 4.29 4.11 2f0qA1 GLU 101 HB2 0.03 -0.07 0.05 -0.04 2.09 2.06 2f0qA1 GLU 101 HB3 0.03 0.08 0.07 -0.04 1.99 2.13 2f0qA1 GLU 101 HG2 0.06 -0.00 -0.02 -0.04 2.34 2.34 2f0qA1 GLU 101 HG3 0.31 -0.01 -0.06 -0.04 2.34 2.55 2f0qA1 ALA 102 H 0.04 0.49 -0.12 -0.55 8.40 8.26 2f0qA1 ALA 102 HA 0.06 0.02 0.36 -0.75 4.34 4.03 2f0qA1 ALA 102 HB3 0.23 0.02 0.02 -0.04 1.41 1.65 2f0qA1 LEU 103 H 0.02 0.51 -0.34 -0.55 8.37 8.02 2f0qA1 LEU 103 HA -0.43 0.02 0.23 -0.75 4.35 3.41 2f0qA1 LEU 103 HB2 -0.01 0.11 0.02 -0.04 1.64 1.71 2f0qA1 LEU 103 HB3 -0.08 -0.03 -0.25 -0.04 1.64 1.23 2f0qA1 LEU 103 HG 0.12 0.02 -0.02 -0.04 1.64 1.71 2f0qA1 LEU 103 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 2f0qA1 LEU 103 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.75 2f0qA1 VAL 104 H -0.01 0.34 -0.29 -0.55 8.24 7.72 2f0qA1 VAL 104 HA 0.03 0.12 0.47 -0.75 4.13 3.99 2f0qA1 VAL 104 HB 0.02 0.05 0.15 -0.04 2.12 2.29 2f0qA1 VAL 104 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 2f0qA1 VAL 104 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2f0qA1 ARG 105 H -0.02 0.84 -0.02 -0.55 8.46 8.71 2f0qA1 ARG 105 HA -0.01 0.09 0.38 -0.75 4.34 4.04 2f0qA1 ARG 105 HB2 -0.01 -0.08 0.05 -0.04 1.90 1.82 2f0qA1 ARG 105 HB3 -0.00 0.04 0.06 -0.04 1.80 1.86 2f0qA1 ARG 105 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.54 2f0qA1 ARG 105 HG3 -0.01 0.04 -0.16 -0.04 1.67 1.50 2f0qA1 ARG 105 HD2 -0.03 0.09 0.17 -0.04 3.22 3.41 2f0qA1 ARG 105 HD3 -0.04 -0.08 0.06 -0.04 3.22 3.12 2f0qA1 GLN 106 H -0.12 0.38 -0.46 -0.55 8.47 7.73 2f0qA1 GLN 106 HA -0.05 0.12 0.59 -0.75 4.36 4.27 2f0qA1 GLN 106 HB2 -0.41 0.05 0.05 -0.04 2.15 1.79 2f0qA1 GLN 106 HB3 -0.22 -0.07 0.10 -0.04 2.02 1.79 2f0qA1 GLN 106 HG2 -0.10 0.08 -0.02 -0.04 2.40 2.32 2f0qA1 GLN 106 HG3 -0.33 -0.07 -0.04 -0.04 2.39 1.91 2f0qA1 GLN 106 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.91 2f0qA1 GLN 106 HE22 0.05 -0.02 -0.10 -0.04 7.69 7.58 2f0qA1 GLY 107 H 0.02 0.52 -0.29 -0.55 8.43 8.14 2f0qA1 GLY 107 HA2 0.14 0.07 0.34 -0.51 4.01 4.05 2f0qA1 GLY 107 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 2f0qA1 LEU 108 H -0.18 0.45 -0.21 -0.55 8.37 7.88 2f0qA1 LEU 108 HA -0.25 0.11 0.79 -0.75 4.35 4.24 2f0qA1 LEU 108 HB2 -0.32 0.07 0.05 -0.04 1.64 1.41 2f0qA1 LEU 108 HB3 -0.16 -0.11 0.14 -0.04 1.64 1.47 2f0qA1 LEU 108 HG -0.25 0.15 -0.22 -0.04 1.64 1.27 2f0qA1 LEU 108 HD13 -0.38 -0.01 -0.07 -0.04 0.93 0.42 2f0qA1 LEU 108 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.68 2f0qA1 ALA 109 H -0.09 0.28 -0.13 -0.55 8.40 7.91 2f0qA1 ALA 109 HA -0.08 0.17 0.54 -0.75 4.34 4.22 2f0qA1 ALA 109 HB3 -0.02 -0.02 -0.33 -0.04 1.41 1.00 2f0qA1 LYS 110 H -0.02 0.48 0.21 -0.55 8.42 8.53 2f0qA1 LYS 110 HA 0.20 0.16 0.79 -0.75 4.32 4.72 2f0qA1 LYS 110 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 2f0qA1 LYS 110 HB3 0.10 0.10 -0.08 -0.04 1.79 1.86 2f0qA1 LYS 110 HG2 0.26 0.02 0.01 -0.04 1.46 1.71 2f0qA1 LYS 110 HG3 -0.20 0.00 -0.13 -0.04 1.46 1.09 2f0qA1 LYS 110 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 2f0qA1 LYS 110 HD3 -0.07 0.03 -0.04 -0.04 1.68 1.56 2f0qA1 LYS 110 HE2 -0.31 0.02 -0.10 -0.04 2.99 2.56 2f0qA1 LYS 110 HE3 -0.11 -0.03 -0.07 -0.04 2.99 2.74 2f0qA1 VAL 111 H 0.14 0.14 0.12 -0.55 8.24 8.09 2f0qA1 VAL 111 HA 0.07 0.18 0.80 -0.75 4.13 4.43 2f0qA1 VAL 111 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 2f0qA1 VAL 111 HG13 0.04 0.06 -0.06 -0.04 0.97 0.97 2f0qA1 VAL 111 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.84 2f0qA1 ALA 112 H 0.06 0.56 0.06 -0.55 8.40 8.53 2f0qA1 ALA 112 HA 0.08 0.01 0.19 -0.75 4.34 3.86 2f0qA1 ALA 112 HB3 0.08 -0.02 -0.29 -0.04 1.41 1.13 2f0qA1 TYR 113 H 0.15 0.09 0.05 -0.55 8.29 8.04 2f0qA1 TYR 113 HA -0.12 0.06 0.63 -0.75 4.56 4.37 2f0qA1 TYR 113 HB2 -0.06 -0.01 0.13 -0.04 3.06 3.08 2f0qA1 TYR 113 HB3 -0.23 -0.01 0.07 -0.04 2.98 2.76 2f0qA1 TYR 113 HD2 -0.32 0.00 -0.04 -0.04 7.15 6.76 2f0qA1 TYR 113 HE2 -0.05 -0.00 0.00 -0.04 6.85 6.76 2f0qA1 VAL 114 H -0.49 0.12 0.17 -0.55 8.24 7.49 2f0qA1 VAL 114 HA -0.11 0.09 0.42 -0.75 4.13 3.77 2f0qA1 VAL 114 HB -0.18 -0.04 -0.01 -0.04 2.12 1.85 2f0qA1 VAL 114 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 2f0qA1 VAL 114 HG23 -0.10 0.02 0.01 -0.04 0.95 0.84 2f0qA1 TYR 115 H 0.07 0.23 -0.00 -0.55 8.29 8.04 2f0qA1 TYR 115 HA 0.01 0.18 0.91 -0.75 4.56 4.90 2f0qA1 TYR 115 HB2 0.03 -0.05 0.14 -0.04 3.06 3.14 2f0qA1 TYR 115 HB3 0.04 0.08 0.03 -0.04 2.98 3.09 2f0qA1 TYR 115 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.13 2f0qA1 TYR 115 HE2 0.15 -0.02 -0.04 -0.04 6.85 6.89 2f0qA1 LYS 116 H 0.04 0.18 -0.02 -0.55 8.42 8.06 2f0qA1 LYS 116 HA 0.05 -0.09 0.37 -0.75 4.32 3.89 2f0qA1 LYS 116 HB2 0.04 0.03 0.11 -0.04 1.87 2.01 2f0qA1 LYS 116 HB3 0.04 0.00 -0.05 -0.04 1.79 1.74 2f0qA1 LYS 116 HG2 0.02 -0.05 0.02 -0.04 1.46 1.40 2f0qA1 LYS 116 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2f0qA1 LYS 116 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2f0qA1 LYS 116 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2f0qA1 LYS 116 HE2 0.02 0.03 -0.02 -0.04 2.99 2.97 2f0qA1 LYS 116 HE3 0.03 0.00 -0.05 -0.04 2.99 2.93 2f0qA1 PRO 117 HA 0.04 0.03 0.34 -0.51 4.44 4.34 2f0qA1 PRO 117 HB2 0.03 -0.01 0.14 -0.04 2.28 2.40 2f0qA1 PRO 117 HB3 0.03 0.08 0.09 -0.04 2.02 2.17 2f0qA1 PRO 117 HG2 0.03 0.02 -0.21 -0.04 2.03 1.83 2f0qA1 PRO 117 HG3 0.03 0.11 0.01 -0.04 2.03 2.13 2f0qA1 PRO 117 HD2 0.04 0.00 0.25 -0.04 3.68 3.93 2f0qA1 PRO 117 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 2f0qA1 ASN 118 H 0.08 0.70 -0.02 -0.55 8.53 8.74 2f0qA1 ASN 118 HA 0.06 -0.03 0.83 -0.75 4.76 4.87 2f0qA1 ASN 118 HB2 0.08 0.24 0.22 -0.04 2.88 3.39 2f0qA1 ASN 118 HB3 0.04 -0.05 0.21 -0.04 2.79 2.95 2f0qA1 ASN 118 HD21 0.03 0.58 0.01 -0.04 7.03 7.62 2f0qA1 ASN 118 HD22 0.04 -0.03 0.04 -0.04 7.74 7.75 2f0qA1 ASN 119 H 0.06 0.37 -0.18 -0.55 8.53 8.24 2f0qA1 ASN 119 HA 0.10 0.19 0.72 -0.75 4.76 5.01 2f0qA1 ASN 119 HB2 0.02 0.00 0.06 -0.04 2.88 2.92 2f0qA1 ASN 119 HB3 0.03 0.01 -0.42 -0.04 2.79 2.37 2f0qA1 ASN 119 HD21 0.01 0.06 -0.07 -0.04 7.03 6.98 2f0qA1 ASN 119 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.59 2f0qA1 THR 120 H 0.07 0.12 0.09 -0.55 8.28 8.00 2f0qA1 THR 120 HA -0.01 0.12 0.38 -0.75 4.39 4.13 2f0qA1 THR 120 HB -0.23 -0.02 0.11 -0.04 4.32 4.14 2f0qA1 THR 120 HG23 -0.13 0.04 -0.02 -0.04 1.22 1.06 2f0qA1 HIS 121 H -0.00 0.10 -0.28 -0.55 8.41 7.68 2f0qA1 HIS 121 HA -0.06 0.23 0.72 -0.75 4.63 4.78 2f0qA1 HIS 121 HB2 -0.23 0.03 -0.03 -0.04 3.26 2.99 2f0qA1 HIS 121 HB3 -0.14 -0.04 0.13 -0.04 3.20 3.11 2f0qA1 HIS 121 HD2 -2.52 -0.02 -0.06 -0.04 6.97 4.32 2f0qA1 HIS 121 HE1 -0.14 0.09 -0.08 -0.04 7.75 7.57 2f0qA1 GLU 122 H 0.08 0.55 -0.49 -0.55 8.60 8.19 2f0qA1 GLU 122 HA 0.09 0.06 0.22 -0.75 4.29 3.91 2f0qA1 GLU 122 HB2 0.05 -0.02 0.08 -0.04 2.09 2.15 2f0qA1 GLU 122 HB3 0.03 0.06 0.08 -0.04 1.99 2.12 2f0qA1 GLU 122 HG2 0.01 -0.00 -0.41 -0.04 2.34 1.90 2f0qA1 GLU 122 HG3 0.01 0.01 0.01 -0.04 2.34 2.34 2f0qA1 GLN 123 H 0.06 0.18 -0.11 -0.55 8.47 8.06 2f0qA1 GLN 123 HA 0.02 0.12 0.47 -0.75 4.36 4.21 2f0qA1 GLN 123 HB2 0.06 -0.02 0.11 -0.04 2.15 2.25 2f0qA1 GLN 123 HB3 0.03 0.05 -0.04 -0.04 2.02 2.02 2f0qA1 GLN 123 HG2 0.02 0.03 0.04 -0.04 2.40 2.46 2f0qA1 GLN 123 HG3 0.01 0.05 0.02 -0.04 2.39 2.43 2f0qA1 GLN 123 HE21 -0.00 0.05 -0.10 -0.04 6.97 6.87 2f0qA1 GLN 123 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 2f0qA1 HIS 124 H 0.15 0.10 -0.16 -0.55 8.41 7.95 2f0qA1 HIS 124 HA -0.01 0.07 0.40 -0.75 4.63 4.33 2f0qA1 HIS 124 HB2 -0.01 0.00 0.10 -0.04 3.26 3.31 2f0qA1 HIS 124 HB3 -0.02 0.11 0.09 -0.04 3.20 3.34 2f0qA1 HIS 124 HD2 -0.08 -0.03 -0.17 -0.04 6.97 6.65 2f0qA1 HIS 124 HE1 -0.04 0.04 -0.00 -0.04 7.75 7.71 2f0qA1 LEU 125 H 0.12 0.49 -0.19 -0.55 8.37 8.24 2f0qA1 LEU 125 HA 0.02 0.01 0.37 -0.75 4.35 4.00 2f0qA1 LEU 125 HB2 0.08 0.09 0.05 -0.04 1.64 1.82 2f0qA1 LEU 125 HB3 0.06 0.01 -0.06 -0.04 1.64 1.61 2f0qA1 LEU 125 HG 0.15 0.11 -0.04 -0.04 1.64 1.82 2f0qA1 LEU 125 HD13 0.14 0.00 -0.17 -0.04 0.93 0.87 2f0qA1 LEU 125 HD23 0.10 -0.02 -0.16 -0.04 0.89 0.77 2f0qA1 ARG 126 H 0.01 0.37 -0.31 -0.55 8.46 7.98 2f0qA1 ARG 126 HA -0.02 0.02 0.47 -0.75 4.34 4.06 2f0qA1 ARG 126 HB2 -0.01 0.09 0.27 -0.04 1.90 2.21 2f0qA1 ARG 126 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 2f0qA1 ARG 126 HG2 -0.01 -0.03 0.07 -0.04 1.67 1.66 2f0qA1 ARG 126 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 2f0qA1 ARG 126 HD2 -0.01 -0.03 -0.04 -0.04 3.22 3.10 2f0qA1 ARG 126 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 2f0qA1 LYS 127 H -0.07 0.62 -0.06 -0.55 8.42 8.36 2f0qA1 LYS 127 HA -0.09 0.03 0.59 -0.75 4.32 4.09 2f0qA1 LYS 127 HB2 -0.16 0.11 0.17 -0.04 1.87 1.95 2f0qA1 LYS 127 HB3 -0.12 -0.02 0.00 -0.04 1.79 1.61 2f0qA1 LYS 127 HG2 -0.06 0.01 0.00 -0.04 1.46 1.38 2f0qA1 LYS 127 HG3 -0.06 -0.02 0.02 -0.04 1.46 1.35 2f0qA1 LYS 127 HD2 -0.07 -0.00 0.07 -0.04 1.69 1.65 2f0qA1 LYS 127 HD3 -0.05 -0.01 -0.04 -0.04 1.68 1.54 2f0qA1 LYS 127 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2f0qA1 LYS 127 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 2f0qA1 SER 128 H -0.14 0.42 -0.15 -0.55 8.46 8.05 2f0qA1 SER 128 HA -0.10 0.03 0.39 -0.75 4.49 4.05 2f0qA1 SER 128 HB2 -0.05 0.06 0.05 -0.04 3.95 3.97 2f0qA1 SER 128 HB3 -0.05 -0.02 0.02 -0.04 3.93 3.84 2f0qA1 GLU 129 H -0.05 0.49 -0.21 -0.55 8.60 8.27 2f0qA1 GLU 129 HA -0.00 0.14 0.47 -0.75 4.29 4.14 2f0qA1 GLU 129 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 2f0qA1 GLU 129 HB3 -0.06 0.08 0.16 -0.04 1.99 2.13 2f0qA1 GLU 129 HG2 -0.23 -0.00 -0.07 -0.04 2.34 1.99 2f0qA1 GLU 129 HG3 0.26 0.06 0.13 -0.04 2.34 2.75 2f0qA1 ALA 130 H -0.13 0.52 -0.11 -0.55 8.40 8.13 2f0qA1 ALA 130 HA -0.28 0.00 0.44 -0.75 4.34 3.75 2f0qA1 ALA 130 HB3 -0.13 0.02 0.14 -0.04 1.41 1.41 2f0qA1 GLN 131 H -0.12 0.48 -0.14 -0.55 8.47 8.15 2f0qA1 GLN 131 HA -0.10 -0.01 0.50 -0.75 4.36 4.00 2f0qA1 GLN 131 HB2 -0.08 -0.02 0.13 -0.04 2.15 2.14 2f0qA1 GLN 131 HB3 -0.08 0.12 0.18 -0.04 2.02 2.20 2f0qA1 GLN 131 HG2 -0.05 -0.03 -0.00 -0.04 2.40 2.28 2f0qA1 GLN 131 HG3 -0.05 0.03 -0.14 -0.04 2.39 2.19 2f0qA1 GLN 131 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.87 2f0qA1 GLN 131 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.61 2f0qA1 ALA 132 H -0.10 0.67 -0.03 -0.55 8.40 8.39 2f0qA1 ALA 132 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2f0qA1 ALA 132 HB3 0.09 0.03 0.15 -0.04 1.41 1.64 2f0qA1 LYS 133 H -0.48 0.49 -0.23 -0.55 8.42 7.64 2f0qA1 LYS 133 HA -0.61 0.03 0.49 -0.75 4.32 3.48 2f0qA1 LYS 133 HB2 -0.68 0.12 0.23 -0.04 1.87 1.50 2f0qA1 LYS 133 HB3 -0.44 -0.01 -0.04 -0.04 1.79 1.26 2f0qA1 LYS 133 HG2 -0.78 -0.04 0.02 -0.04 1.46 0.62 2f0qA1 LYS 133 HG3 -1.84 0.00 0.07 -0.04 1.46 -0.34 2f0qA1 LYS 133 HD2 -3.83 -0.04 -0.00 -0.04 1.69 -2.22 2f0qA1 LYS 133 HD3 -1.15 0.19 -0.04 -0.04 1.68 0.64 2f0qA1 LYS 133 HE2 -0.58 -0.01 -0.00 -0.04 2.99 2.36 2f0qA1 LYS 133 HE3 -0.66 -0.04 -0.01 -0.04 2.99 2.23 2f0qA1 LYS 134 H -0.21 0.56 0.03 -0.55 8.42 8.24 2f0qA1 LYS 134 HA -0.09 -0.01 0.54 -0.75 4.32 4.01 2f0qA1 LYS 134 HB2 -0.12 0.15 0.23 -0.04 1.87 2.09 2f0qA1 LYS 134 HB3 -0.08 0.11 0.14 -0.04 1.79 1.92 2f0qA1 LYS 134 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 2f0qA1 LYS 134 HG3 -0.07 -0.05 0.08 -0.04 1.46 1.38 2f0qA1 LYS 134 HD2 -0.05 0.00 -0.00 -0.04 1.69 1.60 2f0qA1 LYS 134 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.54 2f0qA1 LYS 134 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 2f0qA1 LYS 134 HE3 -0.09 0.13 -0.07 -0.04 2.99 2.92 2f0qA1 GLU 135 H -0.07 0.45 -0.30 -0.55 8.60 8.13 2f0qA1 GLU 135 HA -0.01 0.06 0.61 -0.75 4.29 4.20 2f0qA1 GLU 135 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 2f0qA1 GLU 135 HB3 0.00 -0.08 0.10 -0.04 1.99 1.97 2f0qA1 GLU 135 HG2 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2f0qA1 GLU 135 HG3 -0.04 0.20 0.00 -0.04 2.34 2.46 2f0qA1 LYS 136 H -0.01 0.22 -0.79 -0.55 8.42 7.29 2f0qA1 LYS 136 HA 0.13 0.22 0.29 -0.75 4.32 4.21 2f0qA1 LYS 136 HB2 0.04 0.00 -0.07 -0.04 1.87 1.79 2f0qA1 LYS 136 HB3 0.07 -0.08 0.17 -0.04 1.79 1.91 2f0qA1 LYS 136 HG2 0.01 0.07 -0.21 -0.04 1.46 1.29 2f0qA1 LYS 136 HG3 0.03 -0.15 -0.00 -0.04 1.46 1.30 2f0qA1 LYS 136 HD2 0.07 0.11 0.17 -0.04 1.69 2.00 2f0qA1 LYS 136 HD3 0.01 0.72 0.26 -0.04 1.68 2.63 2f0qA1 LYS 136 HE2 0.01 -0.10 0.04 -0.04 2.99 2.90 2f0qA1 LYS 136 HE3 0.02 -0.10 0.05 -0.04 2.99 2.93 2f0qA1 LEU 137 H 0.15 0.49 -0.14 -0.55 8.37 8.32 2f0qA1 LEU 137 HA 0.03 0.08 0.57 -0.75 4.35 4.28 2f0qA1 LEU 137 HB2 0.11 -0.04 -0.10 -0.04 1.64 1.57 2f0qA1 LEU 137 HB3 -0.00 0.06 -0.14 -0.04 1.64 1.51 2f0qA1 LEU 137 HG 0.03 0.02 -0.11 -0.04 1.64 1.55 2f0qA1 LEU 137 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2f0qA1 LEU 137 HD23 0.02 0.02 -0.08 -0.04 0.89 0.80 2f0qA1 ASN 138 H -0.04 0.15 0.13 -0.55 8.53 8.22 2f0qA1 ASN 138 HA -0.26 -0.03 0.37 -0.75 4.76 4.08 2f0qA1 ASN 138 HB2 -0.35 0.18 -0.19 -0.04 2.88 2.47 2f0qA1 ASN 138 HB3 -0.95 -0.03 0.09 -0.04 2.79 1.86 2f0qA1 ASN 138 HD21 -0.05 -0.11 0.01 -0.04 7.03 6.84 2f0qA1 ASN 138 HD22 -0.14 0.76 0.05 -0.04 7.74 8.36 2f0qA1 ILE 139 H -0.69 0.68 0.39 -0.55 8.25 8.08 2f0qA1 ILE 139 HA -0.51 -0.04 0.42 -0.75 4.18 3.30 2f0qA1 ILE 139 HB -0.76 0.41 0.22 -0.04 1.89 1.73 2f0qA1 ILE 139 HG12 -0.43 -0.08 -0.07 -0.04 1.49 0.87 2f0qA1 ILE 139 HG13 -0.32 -0.04 0.06 -0.04 1.21 0.87 2f0qA1 ILE 139 HG23 -1.78 -0.03 -0.21 -0.04 0.93 -1.13 2f0qA1 ILE 139 HD13 -0.39 -0.02 0.03 -0.04 0.88 0.46 2f0qA1 TRP 140 H -0.21 0.77 -0.42 -0.55 7.97 7.56 2f0qA1 TRP 140 HA -0.04 0.09 0.50 -0.75 4.62 4.41 2f0qA1 TRP 140 HB2 -0.07 0.03 -0.10 -0.04 3.23 3.05 2f0qA1 TRP 140 HB3 -0.04 -0.01 0.19 -0.04 3.23 3.33 2f0qA1 TRP 140 HD1 -0.09 0.06 -0.10 -0.04 7.22 7.05 2f0qA1 TRP 140 HE1 -0.07 0.03 0.04 -0.04 10.20 10.15 2f0qA1 TRP 140 HE3 -0.03 0.06 -0.02 -0.04 7.59 7.56 2f0qA1 TRP 140 HZ2 -0.04 -0.07 0.02 -0.04 7.44 7.32 2f0qA1 TRP 140 HZ3 -0.02 -0.02 -0.03 -0.04 7.13 7.02 2f0qA1 TRP 140 HH2 -0.02 -0.06 -0.02 -0.04 7.19 7.05 2f0qA1 SER 141 H 0.01 0.39 -0.75 -0.55 8.46 7.56 2f0qA1 SER 141 HA 0.08 0.23 0.47 -0.75 4.49 4.52 2f0qA1 SER 141 HB2 0.06 0.17 -0.02 -0.04 3.95 4.12 2f0qA1 SER 141 HB3 0.04 0.21 -0.05 -0.04 3.93 4.10