============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TRP 24 1.040 2.584 8.863 5.718 -99.200 -91.000 TRP6 24 1.020 2.036 6.791 4.731 -99.200 -91.000 PHE 27 1.000 4.089 9.037 -5.659 -99.200 -91.000 TYR 34 0.840 3.639 -0.745 -4.252 -99.200 -91.000 HIS 42 0.900 5.266 -10.316 -11.196 -99.200 -91.000 HIS 49 0.900 -2.260 -13.024 -8.976 -99.200 -91.000 TRP 59 1.040 1.789 2.690 -4.193 -99.200 -91.000 TRP6 59 1.020 3.071 4.305 -3.041 -99.200 -91.000 PHE 62 1.000 0.506 6.553 0.809 -99.200 -91.000 TYR 67 0.840 -5.342 11.757 -7.285 -99.200 -91.000 PHE 78 1.000 -4.907 23.991 -15.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fafA41 MET 1 HA 0.03 -0.15 0.16 -0.75 4.52 3.81 1fafA41 MET 1 HB2 0.02 0.02 0.04 -0.04 2.15 2.19 1fafA41 MET 1 HB3 0.01 0.00 -0.11 -0.04 2.03 1.89 1fafA41 MET 1 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.49 1fafA41 MET 1 HG3 0.01 -0.02 -0.02 -0.04 2.56 2.48 1fafA41 MET 1 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1fafA41 ASP 2 H 0.03 0.00 -0.03 -0.55 8.40 7.85 1fafA41 ASP 2 HA 0.02 0.26 0.93 -0.75 4.63 5.08 1fafA41 ASP 2 HB2 0.02 0.04 -0.06 -0.04 2.71 2.67 1fafA41 ASP 2 HB3 0.03 -0.11 0.13 -0.04 2.70 2.70 1fafA41 ARG 3 H 0.04 0.12 0.11 -0.55 8.46 8.16 1fafA41 ARG 3 HA 0.03 0.22 0.89 -0.75 4.34 4.72 1fafA41 ARG 3 HB2 0.04 0.02 0.04 -0.04 1.90 1.96 1fafA41 ARG 3 HB3 0.05 -0.02 0.21 -0.04 1.80 2.00 1fafA41 ARG 3 HG2 0.05 -0.02 -0.05 -0.04 1.67 1.61 1fafA41 ARG 3 HG3 0.04 0.03 -0.26 -0.04 1.67 1.44 1fafA41 ARG 3 HD2 0.03 0.01 -0.02 -0.04 3.22 3.19 1fafA41 ARG 3 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1fafA41 VAL 4 H 0.03 0.29 0.00 -0.55 8.24 8.01 1fafA41 VAL 4 HA 0.05 0.04 0.60 -0.75 4.13 4.06 1fafA41 VAL 4 HB 0.03 0.06 -0.07 -0.04 2.12 2.09 1fafA41 VAL 4 HG13 0.02 0.00 -0.13 -0.04 0.97 0.83 1fafA41 VAL 4 HG23 0.02 0.01 0.05 -0.04 0.95 0.99 1fafA41 LEU 5 H 0.06 0.15 0.19 -0.55 8.37 8.22 1fafA41 LEU 5 HA 0.03 0.10 0.70 -0.75 4.35 4.42 1fafA41 LEU 5 HB2 0.02 -0.12 0.00 -0.04 1.64 1.50 1fafA41 LEU 5 HB3 0.06 0.06 0.03 -0.04 1.64 1.74 1fafA41 LEU 5 HG 0.10 0.01 0.18 -0.04 1.64 1.89 1fafA41 LEU 5 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 1fafA41 LEU 5 HD23 0.14 0.03 0.10 -0.04 0.89 1.11 1fafA41 SER 6 H -0.01 0.08 0.19 -0.55 8.46 8.19 1fafA41 SER 6 HA -0.02 0.30 0.67 -0.75 4.49 4.68 1fafA41 SER 6 HB2 -0.03 -0.06 0.22 -0.04 3.95 4.04 1fafA41 SER 6 HB3 -0.01 0.17 0.10 -0.04 3.93 4.15 1fafA41 ARG 7 H -0.06 0.25 0.17 -0.55 8.46 8.27 1fafA41 ARG 7 HA -0.18 0.14 0.38 -0.75 4.34 3.93 1fafA41 ARG 7 HB2 -0.09 0.07 0.15 -0.04 1.90 1.99 1fafA41 ARG 7 HB3 -0.08 -0.01 0.08 -0.04 1.80 1.76 1fafA41 ARG 7 HG2 -0.11 0.02 -0.07 -0.04 1.67 1.47 1fafA41 ARG 7 HG3 -0.20 -0.01 0.09 -0.04 1.67 1.51 1fafA41 ARG 7 HD2 -0.14 0.04 0.02 -0.04 3.22 3.10 1fafA41 ARG 7 HD3 -0.09 0.00 0.04 -0.04 3.22 3.13 1fafA41 ALA 8 H -0.06 0.05 -0.24 -0.55 8.40 7.60 1fafA41 ALA 8 HA -0.07 0.17 0.47 -0.75 4.34 4.15 1fafA41 ALA 8 HB3 -0.04 0.03 0.04 -0.04 1.41 1.39 1fafA41 ASP 9 H -0.05 0.03 -0.27 -0.55 8.40 7.56 1fafA41 ASP 9 HA -0.01 0.16 0.56 -0.75 4.63 4.59 1fafA41 ASP 9 HB2 -0.00 -0.06 0.18 -0.04 2.71 2.79 1fafA41 ASP 9 HB3 0.02 0.09 0.05 -0.04 2.70 2.82 1fafA41 LYS 10 H -0.09 0.78 0.00 -0.55 8.42 8.56 1fafA41 LYS 10 HA -0.03 0.08 0.38 -0.75 4.32 4.00 1fafA41 LYS 10 HB2 -0.42 0.02 0.01 -0.04 1.87 1.43 1fafA41 LYS 10 HB3 -0.10 0.04 0.00 -0.04 1.79 1.68 1fafA41 LYS 10 HG2 -0.21 0.06 -0.19 -0.04 1.46 1.08 1fafA41 LYS 10 HG3 -0.42 0.05 -0.00 -0.04 1.46 1.05 1fafA41 LYS 10 HD2 -0.96 0.01 -0.08 -0.04 1.69 0.62 1fafA41 LYS 10 HD3 -0.28 -0.01 -0.08 -0.04 1.68 1.28 1fafA41 LYS 10 HE2 -0.61 0.05 -0.01 -0.04 2.99 2.38 1fafA41 LYS 10 HE3 -1.22 0.03 -0.05 -0.04 2.99 1.71 1fafA41 GLU 11 H -0.21 0.28 -0.49 -0.55 8.60 7.64 1fafA41 GLU 11 HA -0.30 0.06 0.43 -0.75 4.29 3.73 1fafA41 GLU 11 HB2 -0.14 0.12 0.19 -0.04 2.09 2.21 1fafA41 GLU 11 HB3 -0.12 -0.05 -0.00 -0.04 1.99 1.77 1fafA41 GLU 11 HG2 -0.40 -0.08 0.04 -0.04 2.34 1.86 1fafA41 GLU 11 HG3 -0.21 0.07 0.07 -0.04 2.34 2.23 1fafA41 ARG 12 H -0.06 0.22 -0.50 -0.55 8.46 7.56 1fafA41 ARG 12 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1fafA41 ARG 12 HB2 -0.01 0.11 0.20 -0.04 1.90 2.15 1fafA41 ARG 12 HB3 0.01 0.16 0.22 -0.04 1.80 2.15 1fafA41 ARG 12 HG2 0.02 -0.04 -0.10 -0.04 1.67 1.50 1fafA41 ARG 12 HG3 0.00 -0.02 0.06 -0.04 1.67 1.67 1fafA41 ARG 12 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.17 1fafA41 ARG 12 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1fafA41 LEU 13 H 0.03 0.40 -0.34 -0.55 8.37 7.92 1fafA41 LEU 13 HA 0.13 0.01 0.34 -0.75 4.35 4.07 1fafA41 LEU 13 HB2 0.22 -0.06 0.04 -0.04 1.64 1.79 1fafA41 LEU 13 HB3 0.21 0.29 0.13 -0.04 1.64 2.23 1fafA41 LEU 13 HG 0.38 -0.01 -0.26 -0.04 1.64 1.71 1fafA41 LEU 13 HD13 0.53 -0.02 -0.27 -0.04 0.93 1.14 1fafA41 LEU 13 HD23 0.72 0.03 -0.11 -0.04 0.89 1.49 1fafA41 LEU 14 H 0.09 0.30 -0.40 -0.55 8.37 7.81 1fafA41 LEU 14 HA 0.20 0.04 0.37 -0.75 4.35 4.21 1fafA41 LEU 14 HB2 0.03 0.16 0.09 -0.04 1.64 1.88 1fafA41 LEU 14 HB3 0.12 0.09 -0.10 -0.04 1.64 1.71 1fafA41 LEU 14 HG 0.30 0.08 0.03 -0.04 1.64 2.00 1fafA41 LEU 14 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.87 1fafA41 LEU 14 HD23 0.55 -0.02 -0.00 -0.04 0.89 1.38 1fafA41 GLU 15 H 0.03 0.32 -0.35 -0.55 8.60 8.05 1fafA41 GLU 15 HA 0.01 0.01 0.33 -0.75 4.29 3.90 1fafA41 GLU 15 HB2 0.00 0.08 0.22 -0.04 2.09 2.35 1fafA41 GLU 15 HB3 0.00 0.00 0.08 -0.04 1.99 2.03 1fafA41 GLU 15 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 1fafA41 GLU 15 HG3 -0.00 -0.00 0.00 -0.04 2.34 2.30 1fafA41 LEU 16 H 0.02 0.40 -0.07 -0.55 8.37 8.17 1fafA41 LEU 16 HA -0.02 0.06 0.40 -0.75 4.35 4.04 1fafA41 LEU 16 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 1fafA41 LEU 16 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 1fafA41 LEU 16 HG -0.02 0.02 0.03 -0.04 1.64 1.63 1fafA41 LEU 16 HD13 0.00 0.02 -0.00 -0.04 0.93 0.90 1fafA41 LEU 16 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1fafA41 LEU 17 H 0.02 0.11 -0.98 -0.55 8.37 6.97 1fafA41 LEU 17 HA -0.08 0.11 0.52 -0.75 4.35 4.15 1fafA41 LEU 17 HB2 0.10 0.06 0.21 -0.04 1.64 1.96 1fafA41 LEU 17 HB3 0.05 -0.11 0.03 -0.04 1.64 1.57 1fafA41 LEU 17 HG 0.17 -0.03 -0.14 -0.04 1.64 1.60 1fafA41 LEU 17 HD13 -0.11 -0.08 -0.01 -0.04 0.93 0.69 1fafA41 LEU 17 HD23 -0.16 -0.05 -0.22 -0.04 0.89 0.42 1fafA41 LYS 18 H 0.01 0.45 -0.28 -0.55 8.42 8.05 1fafA41 LYS 18 HA 0.01 -0.00 0.29 -0.75 4.32 3.87 1fafA41 LYS 18 HB2 -0.02 0.06 -0.55 -0.04 1.87 1.32 1fafA41 LYS 18 HB3 -0.01 -0.05 0.18 -0.04 1.79 1.87 1fafA41 LYS 18 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1fafA41 LYS 18 HG3 -0.01 0.04 0.04 -0.04 1.46 1.50 1fafA41 LYS 18 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1fafA41 LYS 18 HD3 -0.03 0.04 -0.11 -0.04 1.68 1.55 1fafA41 LYS 18 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1fafA41 LYS 18 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1fafA41 LEU 19 H 0.06 0.22 -0.72 -0.55 8.37 7.38 1fafA41 LEU 19 HA 0.06 0.17 0.87 -0.75 4.35 4.69 1fafA41 LEU 19 HB2 0.05 0.17 -0.08 -0.04 1.64 1.74 1fafA41 LEU 19 HB3 0.14 -0.07 0.09 -0.04 1.64 1.77 1fafA41 LEU 19 HG 0.08 -0.11 -0.20 -0.04 1.64 1.38 1fafA41 LEU 19 HD13 0.21 -0.01 -0.18 -0.04 0.93 0.92 1fafA41 LEU 19 HD23 0.06 0.00 -0.08 -0.04 0.89 0.83 1fafA41 PRO 20 HA 0.06 0.07 0.26 -0.51 4.44 4.33 1fafA41 PRO 20 HB2 0.08 -0.16 -0.01 -0.04 2.28 2.14 1fafA41 PRO 20 HB3 0.05 0.02 0.13 -0.04 2.02 2.17 1fafA41 PRO 20 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 1fafA41 PRO 20 HG3 0.04 0.09 0.05 -0.04 2.03 2.16 1fafA41 PRO 20 HD2 0.06 0.09 0.21 -0.04 3.68 3.99 1fafA41 PRO 20 HD3 0.04 0.37 -0.07 -0.04 3.65 3.94 1fafA41 ARG 21 H 0.05 0.17 0.15 -0.55 8.46 8.29 1fafA41 ARG 21 HA 0.19 0.21 0.70 -0.75 4.34 4.68 1fafA41 ARG 21 HB2 -0.08 0.04 0.12 -0.04 1.90 1.94 1fafA41 ARG 21 HB3 -0.07 0.06 0.09 -0.04 1.80 1.83 1fafA41 ARG 21 HG2 -0.01 0.02 0.07 -0.04 1.67 1.70 1fafA41 ARG 21 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.59 1fafA41 ARG 21 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.10 1fafA41 ARG 21 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 1fafA41 GLN 22 H 0.09 0.02 -0.18 -0.55 8.47 7.85 1fafA41 GLN 22 HA 0.08 0.17 0.50 -0.75 4.36 4.36 1fafA41 GLN 22 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 1fafA41 GLN 22 HB3 0.06 0.00 -0.01 -0.04 2.02 2.03 1fafA41 GLN 22 HG2 0.05 0.04 0.08 -0.04 2.40 2.53 1fafA41 GLN 22 HG3 0.04 0.01 0.01 -0.04 2.39 2.40 1fafA41 GLN 22 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 1fafA41 GLN 22 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 1fafA41 LEU 23 H 0.13 0.08 -0.31 -0.55 8.37 7.72 1fafA41 LEU 23 HA 0.10 0.25 0.66 -0.75 4.35 4.61 1fafA41 LEU 23 HB2 0.08 -0.02 0.09 -0.04 1.64 1.74 1fafA41 LEU 23 HB3 0.08 0.01 -0.04 -0.04 1.64 1.64 1fafA41 LEU 23 HG 0.07 0.03 -0.05 -0.04 1.64 1.64 1fafA41 LEU 23 HD13 0.13 0.04 -0.20 -0.04 0.93 0.85 1fafA41 LEU 23 HD23 0.12 -0.02 -0.29 -0.04 0.89 0.66 1fafA41 TRP 24 H 0.32 0.07 -0.74 -0.55 7.97 7.07 1fafA41 TRP 24 HA 0.14 -0.03 0.27 -0.75 4.62 4.24 1fafA41 TRP 24 HB2 0.05 -0.01 0.13 -0.04 3.23 3.35 1fafA41 TRP 24 HB3 0.05 0.13 0.10 -0.04 3.23 3.47 1fafA41 TRP 24 HD1 0.05 0.02 -0.04 -0.04 7.22 7.20 1fafA41 TRP 24 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1fafA41 TRP 24 HE3 0.06 0.07 -0.02 -0.04 7.59 7.66 1fafA41 TRP 24 HZ2 -0.53 -0.01 -0.05 -0.04 7.44 6.81 1fafA41 TRP 24 HZ3 -0.11 0.03 -0.05 -0.04 7.13 6.96 1fafA41 TRP 24 HH2 -1.20 -0.01 -0.01 -0.04 7.19 5.93 1fafA41 GLY 25 H -0.09 0.01 0.21 -0.55 8.43 8.02 1fafA41 GLY 25 HA2 -0.20 0.01 0.32 -0.51 4.01 3.63 1fafA41 GLY 25 HA3 -0.01 0.20 0.56 -0.51 4.01 4.24 1fafA41 ASP 26 H 0.03 0.50 0.20 -0.55 8.40 8.58 1fafA41 ASP 26 HA 0.04 0.18 0.67 -0.75 4.63 4.77 1fafA41 ASP 26 HB2 0.04 0.17 0.18 -0.04 2.71 3.06 1fafA41 ASP 26 HB3 0.04 -0.12 0.30 -0.04 2.70 2.88 1fafA41 PHE 27 H 0.13 0.54 0.19 -0.55 8.34 8.65 1fafA41 PHE 27 HA 0.01 0.02 0.28 -0.75 4.62 4.17 1fafA41 PHE 27 HB2 -0.13 0.11 0.13 -0.04 3.15 3.21 1fafA41 PHE 27 HB3 -0.05 0.02 0.05 -0.04 3.06 3.05 1fafA41 PHE 27 HD2 -0.12 -0.00 -0.02 -0.04 7.28 7.10 1fafA41 PHE 27 HE2 -0.26 0.03 -0.01 -0.04 7.38 7.10 1fafA41 PHE 27 HZ -0.02 0.03 -0.01 -0.04 7.32 7.29 1fafA41 GLY 28 H 0.06 0.05 -0.55 -0.55 8.43 7.44 1fafA41 GLY 28 HA2 -0.15 0.11 0.44 -0.51 4.01 3.89 1fafA41 GLY 28 HA3 -0.03 0.06 0.26 -0.51 4.01 3.79 1fafA41 ARG 29 H 0.00 0.36 -0.02 -0.55 8.46 8.25 1fafA41 ARG 29 HA -0.03 0.14 0.61 -0.75 4.34 4.31 1fafA41 ARG 29 HB2 0.03 0.02 0.20 -0.04 1.90 2.12 1fafA41 ARG 29 HB3 0.03 0.04 -0.02 -0.04 1.80 1.80 1fafA41 ARG 29 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1fafA41 ARG 29 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 1fafA41 ARG 29 HD2 0.03 -0.00 0.00 -0.04 3.22 3.22 1fafA41 ARG 29 HD3 0.02 0.03 0.01 -0.04 3.22 3.23 1fafA41 MET 30 H 0.04 0.43 -0.00 -0.55 8.47 8.39 1fafA41 MET 30 HA 0.05 0.12 0.37 -0.75 4.52 4.30 1fafA41 MET 30 HB2 0.41 0.05 -0.08 -0.04 2.15 2.48 1fafA41 MET 30 HB3 0.20 -0.00 -0.01 -0.04 2.03 2.18 1fafA41 MET 30 HG2 0.14 0.17 -0.31 -0.04 2.63 2.59 1fafA41 MET 30 HG3 0.39 0.06 0.02 -0.04 2.56 2.99 1fafA41 MET 30 HE3 -0.22 0.02 -0.11 -0.04 2.10 1.74 1fafA41 GLN 31 H -0.10 0.42 -0.21 -0.55 8.47 8.03 1fafA41 GLN 31 HA -0.76 0.03 0.42 -0.75 4.36 3.30 1fafA41 GLN 31 HB2 -0.54 0.05 0.15 -0.04 2.15 1.77 1fafA41 GLN 31 HB3 -0.39 0.07 0.08 -0.04 2.02 1.73 1fafA41 GLN 31 HG2 -0.18 -0.03 -0.07 -0.04 2.40 2.08 1fafA41 GLN 31 HG3 0.11 -0.02 0.04 -0.04 2.39 2.48 1fafA41 GLN 31 HE21 -0.30 0.04 -0.04 -0.04 6.97 6.63 1fafA41 GLN 31 HE22 -0.17 -0.02 -0.03 -0.04 7.69 7.43 1fafA41 GLN 32 H -0.15 0.26 -0.42 -0.55 8.47 7.61 1fafA41 GLN 32 HA -0.10 -0.01 0.40 -0.75 4.36 3.90 1fafA41 GLN 32 HB2 -0.08 0.37 0.31 -0.04 2.15 2.71 1fafA41 GLN 32 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1fafA41 GLN 32 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 1fafA41 GLN 32 HG3 -0.06 -0.06 0.11 -0.04 2.39 2.35 1fafA41 GLN 32 HE21 -0.03 -0.01 0.02 -0.04 6.97 6.91 1fafA41 GLN 32 HE22 -0.03 -0.03 0.01 -0.04 7.69 7.61 1fafA41 ALA 33 H -0.10 0.45 -0.29 -0.55 8.40 7.92 1fafA41 ALA 33 HA -0.07 0.01 0.49 -0.75 4.34 4.02 1fafA41 ALA 33 HB3 -0.04 0.04 0.10 -0.04 1.41 1.47 1fafA41 TYR 34 H -0.20 0.50 -0.11 -0.55 8.29 7.93 1fafA41 TYR 34 HA -0.29 0.04 0.36 -0.75 4.56 3.91 1fafA41 TYR 34 HB2 -1.13 0.04 0.11 -0.04 3.06 2.04 1fafA41 TYR 34 HB3 -0.74 0.11 0.17 -0.04 2.98 2.48 1fafA41 TYR 34 HD2 -0.55 0.02 -0.27 -0.04 7.15 6.31 1fafA41 TYR 34 HE2 0.06 0.02 -0.13 -0.04 6.85 6.76 1fafA41 LYS 35 H -0.07 0.58 -0.20 -0.55 8.42 8.17 1fafA41 LYS 35 HA 0.03 -0.00 0.43 -0.75 4.32 4.02 1fafA41 LYS 35 HB2 -0.06 0.17 0.16 -0.04 1.87 2.09 1fafA41 LYS 35 HB3 -0.04 -0.01 -0.03 -0.04 1.79 1.66 1fafA41 LYS 35 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1fafA41 LYS 35 HG3 -0.04 0.04 0.01 -0.04 1.46 1.43 1fafA41 LYS 35 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.63 1fafA41 LYS 35 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1fafA41 LYS 35 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.89 1fafA41 LYS 35 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1fafA41 GLN 36 H -0.07 0.44 -0.16 -0.55 8.47 8.13 1fafA41 GLN 36 HA -0.05 -0.01 0.42 -0.75 4.36 3.96 1fafA41 GLN 36 HB2 -0.06 0.16 0.24 -0.04 2.15 2.45 1fafA41 GLN 36 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.92 1fafA41 GLN 36 HG2 -0.04 -0.02 0.09 -0.04 2.40 2.39 1fafA41 GLN 36 HG3 -0.04 -0.01 0.04 -0.04 2.39 2.34 1fafA41 GLN 36 HE21 -0.03 0.01 0.01 -0.04 6.97 6.93 1fafA41 GLN 36 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.61 1fafA41 GLN 37 H -0.13 0.53 -0.30 -0.55 8.47 8.02 1fafA41 GLN 37 HA -0.09 0.07 0.68 -0.75 4.36 4.27 1fafA41 GLN 37 HB2 -0.25 0.04 0.08 -0.04 2.15 1.98 1fafA41 GLN 37 HB3 -0.14 -0.07 0.11 -0.04 2.02 1.88 1fafA41 GLN 37 HG2 -0.09 -0.02 -0.04 -0.04 2.40 2.21 1fafA41 GLN 37 HG3 -0.10 0.08 0.10 -0.04 2.39 2.43 1fafA41 GLN 37 HE21 -0.04 -0.14 -0.02 -0.04 6.97 6.73 1fafA41 GLN 37 HE22 -0.06 0.66 0.11 -0.04 7.69 8.35 1fafA41 SER 38 H -0.16 0.37 -0.19 -0.55 8.46 7.93 1fafA41 SER 38 HA -0.15 0.01 0.49 -0.75 4.49 4.09 1fafA41 SER 38 HB2 0.02 -0.10 0.05 -0.04 3.95 3.88 1fafA41 SER 38 HB3 -0.14 0.19 0.09 -0.04 3.93 4.03 1fafA41 LEU 39 H -0.06 0.49 -0.22 -0.55 8.37 8.03 1fafA41 LEU 39 HA -0.04 0.02 0.43 -0.75 4.35 4.00 1fafA41 LEU 39 HB2 -0.04 0.18 0.12 -0.04 1.64 1.86 1fafA41 LEU 39 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.53 1fafA41 LEU 39 HG -0.06 -0.01 0.01 -0.04 1.64 1.54 1fafA41 LEU 39 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 1fafA41 LEU 39 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1fafA41 LEU 40 H -0.03 0.22 -0.38 -0.55 8.37 7.63 1fafA41 LEU 40 HA 0.00 0.19 0.61 -0.75 4.35 4.40 1fafA41 LEU 40 HB2 -0.01 0.01 0.11 -0.04 1.64 1.70 1fafA41 LEU 40 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 1fafA41 LEU 40 HG -0.05 0.27 0.09 -0.04 1.64 1.91 1fafA41 LEU 40 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1fafA41 LEU 40 HD23 -0.04 0.01 0.07 -0.04 0.89 0.89 1fafA41 LEU 41 H -0.01 0.21 -0.50 -0.55 8.37 7.52 1fafA41 LEU 41 HA 0.00 0.03 0.63 -0.75 4.35 4.26 1fafA41 LEU 41 HB2 -0.04 0.12 0.15 -0.04 1.64 1.84 1fafA41 LEU 41 HB3 0.01 -0.20 0.12 -0.04 1.64 1.53 1fafA41 LEU 41 HG -0.06 0.20 -0.00 -0.04 1.64 1.74 1fafA41 LEU 41 HD13 -0.11 -0.02 -0.12 -0.04 0.93 0.64 1fafA41 LEU 41 HD23 -0.02 -0.05 -0.00 -0.04 0.89 0.78 1fafA41 HIS 42 H 0.10 0.21 -0.72 -0.55 8.41 7.46 1fafA41 HIS 42 HA -0.02 0.17 0.64 -0.75 4.63 4.67 1fafA41 HIS 42 HB2 -0.02 0.22 0.09 -0.04 3.26 3.52 1fafA41 HIS 42 HB3 -0.02 -0.08 0.05 -0.04 3.20 3.11 1fafA41 HIS 42 HD2 -0.01 0.04 0.02 -0.04 6.97 6.98 1fafA41 HIS 42 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 1fafA41 PRO 43 HA -0.10 0.36 0.41 -0.51 4.44 4.61 1fafA41 PRO 43 HB2 -0.20 0.03 0.01 -0.04 2.28 2.07 1fafA41 PRO 43 HB3 -0.16 0.02 0.08 -0.04 2.02 1.92 1fafA41 PRO 43 HG2 -0.58 0.03 0.03 -0.04 2.03 1.46 1fafA41 PRO 43 HG3 -0.48 0.01 0.04 -0.04 2.03 1.56 1fafA41 PRO 43 HD2 -0.94 0.09 0.20 -0.04 3.68 2.98 1fafA41 PRO 43 HD3 -0.22 0.24 0.03 -0.04 3.65 3.66 1fafA41 ASP 44 H -0.26 0.06 -0.61 -0.55 8.40 7.05 1fafA41 ASP 44 HA -0.04 0.14 0.61 -0.75 4.63 4.59 1fafA41 ASP 44 HB2 0.11 -0.05 0.03 -0.04 2.71 2.76 1fafA41 ASP 44 HB3 0.14 0.07 -0.07 -0.04 2.70 2.80 1fafA41 LYS 45 H 0.03 0.39 -0.26 -0.55 8.42 8.03 1fafA41 LYS 45 HA 0.01 0.17 0.86 -0.75 4.32 4.61 1fafA41 LYS 45 HB2 0.04 0.17 0.20 -0.04 1.87 2.24 1fafA41 LYS 45 HB3 0.02 -0.06 0.18 -0.04 1.79 1.89 1fafA41 LYS 45 HG2 0.10 -0.22 -0.17 -0.04 1.46 1.14 1fafA41 LYS 45 HG3 0.03 0.10 0.04 -0.04 1.46 1.59 1fafA41 LYS 45 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1fafA41 LYS 45 HD3 0.03 0.15 -0.12 -0.04 1.68 1.69 1fafA41 LYS 45 HE2 0.05 -0.05 -0.13 -0.04 2.99 2.82 1fafA41 LYS 45 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1fafA41 GLY 46 H -0.01 0.14 -0.39 -0.55 8.43 7.62 1fafA41 GLY 46 HA2 -0.01 -0.02 0.27 -0.51 4.01 3.74 1fafA41 GLY 46 HA3 -0.01 0.07 0.51 -0.51 4.01 4.07 1fafA41 GLY 47 H -0.02 0.06 -0.09 -0.55 8.43 7.83 1fafA41 GLY 47 HA2 -0.00 0.19 0.85 -0.51 4.01 4.54 1fafA41 GLY 47 HA3 0.00 0.04 -0.26 -0.51 4.01 3.28 1fafA41 SER 48 H 0.01 0.15 0.11 -0.55 8.46 8.18 1fafA41 SER 48 HA 0.02 0.19 0.73 -0.75 4.49 4.67 1fafA41 SER 48 HB2 0.02 0.10 0.17 -0.04 3.95 4.20 1fafA41 SER 48 HB3 0.04 -0.35 0.09 -0.04 3.93 3.66 1fafA41 HIS 49 H 0.11 0.17 0.22 -0.55 8.41 8.36 1fafA41 HIS 49 HA -0.01 0.24 0.65 -0.75 4.63 4.76 1fafA41 HIS 49 HB2 -0.02 0.06 0.14 -0.04 3.26 3.40 1fafA41 HIS 49 HB3 -0.00 -0.01 0.08 -0.04 3.20 3.22 1fafA41 HIS 49 HD2 0.02 -0.02 0.17 -0.04 6.97 7.10 1fafA41 HIS 49 HE1 0.01 0.02 0.01 -0.04 7.75 7.74 1fafA41 ALA 50 H 0.07 0.05 0.05 -0.55 8.40 8.02 1fafA41 ALA 50 HA -0.02 0.18 0.57 -0.75 4.34 4.32 1fafA41 ALA 50 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 1fafA41 LEU 51 H 0.04 0.04 -0.20 -0.55 8.37 7.70 1fafA41 LEU 51 HA 0.03 0.08 0.44 -0.75 4.35 4.14 1fafA41 LEU 51 HB2 0.03 -0.02 0.14 -0.04 1.64 1.75 1fafA41 LEU 51 HB3 0.01 0.13 -0.02 -0.04 1.64 1.72 1fafA41 LEU 51 HG 0.01 -0.01 0.04 -0.04 1.64 1.65 1fafA41 LEU 51 HD13 0.02 -0.02 0.05 -0.04 0.93 0.92 1fafA41 LEU 51 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 1fafA41 MET 52 H 0.07 0.34 -0.17 -0.55 8.47 8.16 1fafA41 MET 52 HA 0.04 0.06 0.35 -0.75 4.52 4.22 1fafA41 MET 52 HB2 0.09 0.39 0.13 -0.04 2.15 2.72 1fafA41 MET 52 HB3 0.16 0.02 0.06 -0.04 2.03 2.22 1fafA41 MET 52 HG2 0.18 0.01 -0.04 -0.04 2.63 2.73 1fafA41 MET 52 HG3 0.16 -0.06 -0.12 -0.04 2.56 2.49 1fafA41 MET 52 HE3 0.17 -0.03 0.03 -0.04 2.10 2.23 1fafA41 GLN 53 H 0.09 0.15 -0.67 -0.55 8.47 7.49 1fafA41 GLN 53 HA 0.12 0.10 0.56 -0.75 4.36 4.38 1fafA41 GLN 53 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 1fafA41 GLN 53 HB3 0.04 -0.04 0.04 -0.04 2.02 2.01 1fafA41 GLN 53 HG2 0.11 0.25 0.12 -0.04 2.40 2.84 1fafA41 GLN 53 HG3 -0.08 -0.05 0.05 -0.04 2.39 2.26 1fafA41 GLN 53 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1fafA41 GLN 53 HE22 0.09 -0.00 -0.01 -0.04 7.69 7.73 1fafA41 GLU 54 H 0.06 0.54 -0.02 -0.55 8.60 8.63 1fafA41 GLU 54 HA 0.07 0.01 0.44 -0.75 4.29 4.06 1fafA41 GLU 54 HB2 0.04 0.09 0.17 -0.04 2.09 2.34 1fafA41 GLU 54 HB3 0.05 0.06 0.20 -0.04 1.99 2.26 1fafA41 GLU 54 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1fafA41 GLU 54 HG3 0.06 -0.03 -0.12 -0.04 2.34 2.20 1fafA41 LEU 55 H 0.08 0.65 -0.07 -0.55 8.37 8.49 1fafA41 LEU 55 HA 0.15 0.01 0.42 -0.75 4.35 4.17 1fafA41 LEU 55 HB2 0.01 0.00 0.05 -0.04 1.64 1.66 1fafA41 LEU 55 HB3 0.01 0.12 0.04 -0.04 1.64 1.77 1fafA41 LEU 55 HG 0.17 -0.07 -0.24 -0.04 1.64 1.46 1fafA41 LEU 55 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.92 1fafA41 LEU 55 HD23 -0.68 0.03 -0.12 -0.04 0.89 0.08 1fafA41 ASN 56 H 0.20 0.29 -0.52 -0.55 8.53 7.94 1fafA41 ASN 56 HA 0.50 0.03 0.37 -0.75 4.76 4.91 1fafA41 ASN 56 HB2 0.21 0.29 0.30 -0.04 2.88 3.64 1fafA41 ASN 56 HB3 0.18 -0.01 0.01 -0.04 2.79 2.93 1fafA41 ASN 56 HD21 0.20 0.01 -0.00 -0.04 7.03 7.19 1fafA41 ASN 56 HD22 0.25 -0.09 0.07 -0.04 7.74 7.93 1fafA41 SER 57 H 0.17 0.48 -0.33 -0.55 8.46 8.23 1fafA41 SER 57 HA 0.13 0.02 0.52 -0.75 4.49 4.41 1fafA41 SER 57 HB2 0.11 0.23 0.23 -0.04 3.95 4.47 1fafA41 SER 57 HB3 0.10 -0.04 0.00 -0.04 3.93 3.95 1fafA41 LEU 58 H 0.21 0.40 -0.15 -0.55 8.37 8.29 1fafA41 LEU 58 HA 0.18 0.01 0.48 -0.75 4.35 4.27 1fafA41 LEU 58 HB2 0.26 0.15 0.13 -0.04 1.64 2.14 1fafA41 LEU 58 HB3 0.22 -0.05 0.02 -0.04 1.64 1.79 1fafA41 LEU 58 HG 0.12 0.01 0.02 -0.04 1.64 1.76 1fafA41 LEU 58 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 1fafA41 LEU 58 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.82 1fafA41 TRP 59 H 0.48 0.45 -0.31 -0.55 7.97 8.04 1fafA41 TRP 59 HA 0.46 0.08 0.65 -0.75 4.62 5.05 1fafA41 TRP 59 HB2 0.51 0.02 0.01 -0.04 3.23 3.72 1fafA41 TRP 59 HB3 0.24 0.09 0.07 -0.04 3.23 3.58 1fafA41 TRP 59 HD1 -0.50 0.04 -0.10 -0.04 7.22 6.61 1fafA41 TRP 59 HE1 -0.33 0.00 -0.02 -0.04 10.20 9.81 1fafA41 TRP 59 HE3 0.57 0.03 -0.05 -0.04 7.59 8.10 1fafA41 TRP 59 HZ2 -0.20 0.01 0.01 -0.04 7.44 7.23 1fafA41 TRP 59 HZ3 0.25 -0.04 -0.13 -0.04 7.13 7.17 1fafA41 TRP 59 HH2 -0.12 -0.07 -0.06 -0.04 7.19 6.90 1fafA41 GLY 60 H 0.23 0.26 -0.32 -0.55 8.43 8.05 1fafA41 GLY 60 HA2 -0.10 0.07 0.53 -0.51 4.01 4.00 1fafA41 GLY 60 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 1fafA41 THR 61 H 0.09 0.56 0.15 -0.55 8.28 8.53 1fafA41 THR 61 HA 0.03 0.03 0.40 -0.75 4.39 4.09 1fafA41 THR 61 HB 0.08 0.18 0.29 -0.04 4.32 4.84 1fafA41 THR 61 HG23 0.12 -0.05 0.06 -0.04 1.22 1.30 1fafA41 PHE 62 H 0.20 0.25 -0.36 -0.55 8.34 7.88 1fafA41 PHE 62 HA -0.00 0.00 0.32 -0.75 4.62 4.19 1fafA41 PHE 62 HB2 0.15 0.22 0.21 -0.04 3.15 3.69 1fafA41 PHE 62 HB3 -0.11 -0.01 0.03 -0.04 3.06 2.93 1fafA41 PHE 62 HD2 0.22 -0.01 0.04 -0.04 7.28 7.48 1fafA41 PHE 62 HE2 -0.05 -0.00 -0.08 -0.04 7.38 7.21 1fafA41 PHE 62 HZ -1.20 -0.07 -0.11 -0.04 7.32 5.91 1fafA41 LYS 63 H -0.34 0.36 -0.59 -0.55 8.42 7.29 1fafA41 LYS 63 HA -0.89 -0.08 0.46 -0.75 4.32 3.05 1fafA41 LYS 63 HB2 -0.62 0.39 0.41 -0.04 1.87 2.02 1fafA41 LYS 63 HB3 -0.31 -0.02 0.05 -0.04 1.79 1.46 1fafA41 LYS 63 HG2 -0.56 -0.13 0.10 -0.04 1.46 0.82 1fafA41 LYS 63 HG3 -1.42 -0.01 0.10 -0.04 1.46 0.09 1fafA41 LYS 63 HD2 -0.18 -0.03 0.02 -0.04 1.69 1.45 1fafA41 LYS 63 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.52 1fafA41 LYS 63 HE2 -1.20 0.19 -0.10 -0.04 2.99 1.84 1fafA41 LYS 63 HE3 -0.27 -0.02 0.05 -0.04 2.99 2.71 1fafA41 THR 64 H -0.11 0.52 -0.24 -0.55 8.28 7.90 1fafA41 THR 64 HA 0.29 -0.01 0.37 -0.75 4.39 4.29 1fafA41 THR 64 HB -0.02 0.13 0.16 -0.04 4.32 4.55 1fafA41 THR 64 HG23 0.10 -0.00 0.00 -0.04 1.22 1.28 1fafA41 GLU 65 H -0.16 0.44 -0.37 -0.55 8.60 7.95 1fafA41 GLU 65 HA -0.30 0.09 0.58 -0.75 4.29 3.90 1fafA41 GLU 65 HB2 -0.00 0.13 0.08 -0.04 2.09 2.26 1fafA41 GLU 65 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.90 1fafA41 GLU 65 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1fafA41 GLU 65 HG3 0.08 -0.05 0.00 -0.04 2.34 2.34 1fafA41 VAL 66 H -0.44 0.28 -0.09 -0.55 8.24 7.44 1fafA41 VAL 66 HA -0.46 0.02 0.49 -0.75 4.13 3.42 1fafA41 VAL 66 HB -0.80 0.06 0.35 -0.04 2.12 1.69 1fafA41 VAL 66 HG13 -1.38 -0.03 -0.07 -0.04 0.97 -0.55 1fafA41 VAL 66 HG23 -1.21 0.08 -0.07 -0.04 0.95 -0.30 1fafA41 TYR 67 H -0.36 0.80 0.15 -0.55 8.29 8.32 1fafA41 TYR 67 HA -0.37 -0.01 0.35 -0.75 4.56 3.78 1fafA41 TYR 67 HB2 -0.21 -0.03 0.08 -0.04 3.06 2.86 1fafA41 TYR 67 HB3 -0.29 0.01 0.10 -0.04 2.98 2.76 1fafA41 TYR 67 HD2 -0.18 -0.03 -0.24 -0.04 7.15 6.66 1fafA41 TYR 67 HE2 -0.10 -0.08 0.02 -0.04 6.85 6.65 1fafA41 ASN 68 H -0.83 0.17 -0.88 -0.55 8.53 6.44 1fafA41 ASN 68 HA -0.25 0.10 0.65 -0.75 4.76 4.51 1fafA41 ASN 68 HB2 -0.76 0.20 0.13 -0.04 2.88 2.42 1fafA41 ASN 68 HB3 -0.31 -0.04 -0.03 -0.04 2.79 2.37 1fafA41 ASN 68 HD21 -0.44 0.10 0.03 -0.04 7.03 6.68 1fafA41 ASN 68 HD22 -0.03 -0.06 -0.00 -0.04 7.74 7.61 1fafA41 LEU 69 H -0.34 0.38 -0.07 -0.55 8.37 7.80 1fafA41 LEU 69 HA -0.14 -0.00 0.46 -0.75 4.35 3.91 1fafA41 LEU 69 HB2 -0.12 -0.09 0.15 -0.04 1.64 1.53 1fafA41 LEU 69 HB3 -0.23 0.18 0.30 -0.04 1.64 1.84 1fafA41 LEU 69 HG -0.25 0.13 0.11 -0.04 1.64 1.60 1fafA41 LEU 69 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.63 1fafA41 LEU 69 HD23 -0.30 -0.04 0.09 -0.04 0.89 0.59 1fafA41 ARG 70 H -0.19 0.38 -0.36 -0.55 8.46 7.74 1fafA41 ARG 70 HA -0.07 0.04 0.54 -0.75 4.34 4.10 1fafA41 ARG 70 HB2 -0.10 0.14 0.01 -0.04 1.90 1.92 1fafA41 ARG 70 HB3 -0.06 -0.02 0.16 -0.04 1.80 1.84 1fafA41 ARG 70 HG2 -0.16 -0.03 -0.00 -0.04 1.67 1.44 1fafA41 ARG 70 HG3 -0.17 0.02 0.01 -0.04 1.67 1.49 1fafA41 ARG 70 HD2 -0.02 -0.08 0.02 -0.04 3.22 3.10 1fafA41 ARG 70 HD3 -0.03 0.02 0.04 -0.04 3.22 3.21 1fafA41 MET 71 H -0.10 0.46 -0.82 -0.55 8.47 7.46 1fafA41 MET 71 HA -0.05 0.18 0.77 -0.75 4.52 4.67 1fafA41 MET 71 HB2 -0.08 0.18 0.12 -0.04 2.15 2.32 1fafA41 MET 71 HB3 -0.05 -0.08 0.14 -0.04 2.03 2.00 1fafA41 MET 71 HG2 -0.06 -0.06 -0.32 -0.04 2.63 2.16 1fafA41 MET 71 HG3 -0.05 0.04 0.06 -0.04 2.56 2.57 1fafA41 MET 71 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 1fafA41 ASN 72 H -0.05 0.20 -0.27 -0.55 8.53 7.85 1fafA41 ASN 72 HA -0.03 0.16 0.91 -0.75 4.76 5.04 1fafA41 ASN 72 HB2 -0.04 0.11 0.14 -0.04 2.88 3.05 1fafA41 ASN 72 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 1fafA41 ASN 72 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 1fafA41 ASN 72 HD22 -0.06 -0.01 -0.09 -0.04 7.74 7.54 1fafA41 LEU 73 H -0.03 0.12 -0.01 -0.55 8.37 7.90 1fafA41 LEU 73 HA -0.01 0.08 0.61 -0.75 4.35 4.28 1fafA41 LEU 73 HB2 -0.02 0.01 0.16 -0.04 1.64 1.75 1fafA41 LEU 73 HB3 -0.01 0.04 0.24 -0.04 1.64 1.87 1fafA41 LEU 73 HG -0.00 -0.00 0.03 -0.04 1.64 1.63 1fafA41 LEU 73 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 1fafA41 LEU 73 HD23 0.00 0.01 -0.10 -0.04 0.89 0.75 1fafA41 GLY 74 H -0.01 0.33 0.09 -0.55 8.43 8.30 1fafA41 GLY 74 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1fafA41 GLY 74 HA3 0.00 0.22 0.70 -0.51 4.01 4.41 1fafA41 GLY 75 H -0.01 0.11 -0.35 -0.55 8.43 7.64 1fafA41 GLY 75 HA2 -0.00 0.04 0.31 -0.51 4.01 3.84 1fafA41 GLY 75 HA3 0.00 0.17 0.72 -0.51 4.01 4.40 1fafA41 THR 76 H 0.01 0.09 0.14 -0.55 8.28 7.96 1fafA41 THR 76 HA 0.02 0.08 0.55 -0.75 4.39 4.28 1fafA41 THR 76 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 1fafA41 THR 76 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 1fafA41 GLY 77 H 0.06 0.16 0.05 -0.55 8.43 8.15 1fafA41 GLY 77 HA2 0.05 0.06 0.40 -0.51 4.01 4.01 1fafA41 GLY 77 HA3 0.05 0.10 0.31 -0.51 4.01 3.95 1fafA41 PHE 78 H 0.17 0.14 0.01 -0.55 8.34 8.11 1fafA41 PHE 78 HA -0.00 0.22 0.82 -0.75 4.62 4.90 1fafA41 PHE 78 HB2 -0.00 -0.03 0.08 -0.04 3.15 3.16 1fafA41 PHE 78 HB3 -0.00 -0.01 0.23 -0.04 3.06 3.23 1fafA41 PHE 78 HD2 -0.01 0.00 0.04 -0.04 7.28 7.28 1fafA41 PHE 78 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 1fafA41 PHE 78 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1fafA41 GLN 79 H -0.05 0.31 -0.11 -0.55 8.47 8.07 1fafA41 GLN 79 HA -0.12 0.19 0.49 -0.75 4.36 4.15 1fafA41 GLN 79 HB2 -0.04 0.04 -0.02 -0.04 2.15 2.09 1fafA41 GLN 79 HB3 -0.07 0.02 0.05 -0.04 2.02 1.97 1fafA41 GLN 79 HG2 -0.06 0.01 0.01 -0.04 2.40 2.33 1fafA41 GLN 79 HG3 -0.03 -0.00 -0.07 -0.04 2.39 2.24 1fafA41 GLN 79 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.89 1fafA41 GLN 79 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62