============================================================================= 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 2.972 8.749 6.172 -99.200 -91.000 TRP6 24 1.020 2.321 6.747 5.105 -99.200 -91.000 PHE 27 1.000 4.299 9.541 -5.749 -99.200 -91.000 TYR 34 0.840 3.470 -0.489 -4.884 -99.200 -91.000 HIS 42 0.900 5.152 -9.924 -11.006 -99.200 -91.000 HIS 49 0.900 -1.770 -12.967 -7.623 -99.200 -91.000 TRP 59 1.040 1.411 2.920 -4.772 -99.200 -91.000 TRP6 59 1.020 2.707 4.580 -3.699 -99.200 -91.000 PHE 62 1.000 0.281 6.572 0.523 -99.200 -91.000 TYR 67 0.840 -2.527 11.387 -9.784 -99.200 -91.000 PHE 78 1.000 7.070 36.224 0.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fafA12 MET 1 HA -0.00 -0.03 0.20 -0.75 4.52 3.94 1fafA12 MET 1 HB2 -0.00 -0.07 0.11 -0.04 2.15 2.15 1fafA12 MET 1 HB3 -0.00 -0.00 -0.03 -0.04 2.03 1.95 1fafA12 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1fafA12 MET 1 HG3 -0.00 0.01 0.03 -0.04 2.56 2.56 1fafA12 MET 1 HE3 -0.00 0.00 0.02 -0.04 2.10 2.07 1fafA12 ASP 2 H 0.00 0.06 0.08 -0.55 8.40 7.99 1fafA12 ASP 2 HA -0.00 0.04 0.36 -0.75 4.63 4.27 1fafA12 ASP 2 HB2 0.00 0.00 0.13 -0.04 2.71 2.80 1fafA12 ASP 2 HB3 0.01 -0.02 -0.04 -0.04 2.70 2.61 1fafA12 ARG 3 H 0.01 0.12 0.04 -0.55 8.46 8.08 1fafA12 ARG 3 HA 0.02 0.15 0.72 -0.75 4.34 4.48 1fafA12 ARG 3 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 1fafA12 ARG 3 HB3 0.02 -0.10 0.15 -0.04 1.80 1.83 1fafA12 ARG 3 HG2 0.01 0.28 0.01 -0.04 1.67 1.93 1fafA12 ARG 3 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 1fafA12 ARG 3 HD2 0.03 -0.04 0.01 -0.04 3.22 3.19 1fafA12 ARG 3 HD3 0.04 -0.09 -0.04 -0.04 3.22 3.09 1fafA12 VAL 4 H 0.03 0.24 0.01 -0.55 8.24 7.97 1fafA12 VAL 4 HA 0.05 0.18 0.94 -0.75 4.13 4.55 1fafA12 VAL 4 HB 0.04 0.07 -0.04 -0.04 2.12 2.15 1fafA12 VAL 4 HG13 0.03 0.04 -0.14 -0.04 0.97 0.85 1fafA12 VAL 4 HG23 0.02 -0.01 -0.00 -0.04 0.95 0.92 1fafA12 LEU 5 H 0.08 0.18 0.09 -0.55 8.37 8.17 1fafA12 LEU 5 HA 0.04 0.11 0.74 -0.75 4.35 4.49 1fafA12 LEU 5 HB2 0.05 -0.08 0.10 -0.04 1.64 1.68 1fafA12 LEU 5 HB3 0.09 0.04 0.05 -0.04 1.64 1.78 1fafA12 LEU 5 HG 0.07 0.03 -0.14 -0.04 1.64 1.55 1fafA12 LEU 5 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 1fafA12 LEU 5 HD23 0.17 0.00 0.04 -0.04 0.89 1.07 1fafA12 SER 6 H 0.02 0.09 0.19 -0.55 8.46 8.21 1fafA12 SER 6 HA 0.00 0.28 0.65 -0.75 4.49 4.67 1fafA12 SER 6 HB2 -0.01 -0.08 0.23 -0.04 3.95 4.05 1fafA12 SER 6 HB3 0.00 0.16 0.11 -0.04 3.93 4.16 1fafA12 ARG 7 H -0.04 0.24 0.17 -0.55 8.46 8.28 1fafA12 ARG 7 HA -0.14 0.13 0.40 -0.75 4.34 3.98 1fafA12 ARG 7 HB2 -0.11 0.06 0.05 -0.04 1.90 1.86 1fafA12 ARG 7 HB3 -0.08 0.08 0.14 -0.04 1.80 1.90 1fafA12 ARG 7 HG2 -0.04 0.03 0.12 -0.04 1.67 1.74 1fafA12 ARG 7 HG3 -0.05 -0.15 0.06 -0.04 1.67 1.49 1fafA12 ARG 7 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.15 1fafA12 ARG 7 HD3 -0.06 0.03 -0.04 -0.04 3.22 3.10 1fafA12 ALA 8 H -0.04 0.07 -0.20 -0.55 8.40 7.69 1fafA12 ALA 8 HA -0.05 0.13 0.39 -0.75 4.34 4.06 1fafA12 ALA 8 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1fafA12 ASP 9 H -0.02 0.06 -0.35 -0.55 8.40 7.53 1fafA12 ASP 9 HA 0.01 0.12 0.44 -0.75 4.63 4.45 1fafA12 ASP 9 HB2 0.02 0.10 0.13 -0.04 2.71 2.91 1fafA12 ASP 9 HB3 0.05 0.08 0.02 -0.04 2.70 2.81 1fafA12 LYS 10 H -0.06 0.53 -0.03 -0.55 8.42 8.30 1fafA12 LYS 10 HA -0.01 0.07 0.37 -0.75 4.32 4.00 1fafA12 LYS 10 HB2 -0.98 0.02 -0.02 -0.04 1.87 0.85 1fafA12 LYS 10 HB3 -0.04 0.03 0.05 -0.04 1.79 1.79 1fafA12 LYS 10 HG2 -0.23 0.01 -0.07 -0.04 1.46 1.13 1fafA12 LYS 10 HG3 -0.17 0.07 0.15 -0.04 1.46 1.47 1fafA12 LYS 10 HD2 -0.31 0.08 0.16 -0.04 1.69 1.58 1fafA12 LYS 10 HD3 -0.61 0.04 -0.27 -0.04 1.68 0.80 1fafA12 LYS 10 HE2 -1.33 0.02 -0.05 -0.04 2.99 1.59 1fafA12 LYS 10 HE3 -0.41 -0.02 -0.01 -0.04 2.99 2.50 1fafA12 GLU 11 H -0.17 0.49 -0.31 -0.55 8.60 8.06 1fafA12 GLU 11 HA -0.21 0.03 0.40 -0.75 4.29 3.76 1fafA12 GLU 11 HB2 -0.10 0.12 0.19 -0.04 2.09 2.25 1fafA12 GLU 11 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.80 1fafA12 GLU 11 HG2 -0.26 -0.06 0.05 -0.04 2.34 2.03 1fafA12 GLU 11 HG3 -0.14 -0.04 -0.02 -0.04 2.34 2.10 1fafA12 ARG 12 H -0.04 0.42 -0.29 -0.55 8.46 7.99 1fafA12 ARG 12 HA -0.01 0.02 0.48 -0.75 4.34 4.08 1fafA12 ARG 12 HB2 -0.00 0.02 0.15 -0.04 1.90 2.02 1fafA12 ARG 12 HB3 0.02 0.12 0.19 -0.04 1.80 2.08 1fafA12 ARG 12 HG2 0.02 -0.02 -0.01 -0.04 1.67 1.62 1fafA12 ARG 12 HG3 0.03 -0.01 -0.17 -0.04 1.67 1.49 1fafA12 ARG 12 HD2 0.01 -0.06 0.14 -0.04 3.22 3.27 1fafA12 ARG 12 HD3 0.00 0.00 0.05 -0.04 3.22 3.24 1fafA12 LEU 13 H 0.03 0.42 -0.33 -0.55 8.37 7.94 1fafA12 LEU 13 HA 0.12 0.02 0.41 -0.75 4.35 4.15 1fafA12 LEU 13 HB2 0.16 -0.04 0.02 -0.04 1.64 1.74 1fafA12 LEU 13 HB3 0.14 0.15 0.16 -0.04 1.64 2.06 1fafA12 LEU 13 HG 0.31 -0.01 -0.20 -0.04 1.64 1.69 1fafA12 LEU 13 HD13 0.50 0.00 -0.22 -0.04 0.93 1.17 1fafA12 LEU 13 HD23 0.18 0.01 -0.08 -0.04 0.89 0.97 1fafA12 LEU 14 H 0.05 0.42 -0.27 -0.55 8.37 8.03 1fafA12 LEU 14 HA 0.18 0.06 0.50 -0.75 4.35 4.34 1fafA12 LEU 14 HB2 -0.01 0.09 0.17 -0.04 1.64 1.84 1fafA12 LEU 14 HB3 0.07 0.04 -0.07 -0.04 1.64 1.63 1fafA12 LEU 14 HG 0.22 0.06 -0.01 -0.04 1.64 1.87 1fafA12 LEU 14 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.66 1fafA12 LEU 14 HD23 0.48 -0.01 -0.00 -0.04 0.89 1.31 1fafA12 GLU 15 H 0.02 0.47 -0.12 -0.55 8.60 8.43 1fafA12 GLU 15 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1fafA12 GLU 15 HB2 -0.01 0.03 0.12 -0.04 2.09 2.20 1fafA12 GLU 15 HB3 0.01 0.11 0.12 -0.04 1.99 2.18 1fafA12 GLU 15 HG2 0.00 0.01 -0.05 -0.04 2.34 2.27 1fafA12 GLU 15 HG3 -0.00 -0.04 0.02 -0.04 2.34 2.28 1fafA12 LEU 16 H 0.03 0.31 -0.46 -0.55 8.37 7.70 1fafA12 LEU 16 HA -0.01 0.11 0.58 -0.75 4.35 4.27 1fafA12 LEU 16 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 1fafA12 LEU 16 HB3 -0.04 -0.02 0.00 -0.04 1.64 1.54 1fafA12 LEU 16 HG -0.00 -0.06 -0.00 -0.04 1.64 1.54 1fafA12 LEU 16 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 1fafA12 LEU 16 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1fafA12 LEU 17 H 0.04 0.14 -0.49 -0.55 8.37 7.52 1fafA12 LEU 17 HA -0.03 0.11 0.51 -0.75 4.35 4.18 1fafA12 LEU 17 HB2 0.12 0.07 0.30 -0.04 1.64 2.08 1fafA12 LEU 17 HB3 0.08 -0.11 0.09 -0.04 1.64 1.65 1fafA12 LEU 17 HG 0.20 -0.07 -0.03 -0.04 1.64 1.70 1fafA12 LEU 17 HD13 -0.04 -0.04 0.03 -0.04 0.93 0.83 1fafA12 LEU 17 HD23 0.03 -0.06 -0.12 -0.04 0.89 0.69 1fafA12 LYS 18 H 0.02 0.27 -0.46 -0.55 8.42 7.69 1fafA12 LYS 18 HA 0.01 0.01 0.22 -0.75 4.32 3.81 1fafA12 LYS 18 HB2 -0.01 0.05 -0.56 -0.04 1.87 1.31 1fafA12 LYS 18 HB3 0.00 -0.04 0.16 -0.04 1.79 1.86 1fafA12 LYS 18 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1fafA12 LYS 18 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 1fafA12 LYS 18 HD2 -0.01 0.07 -0.17 -0.04 1.69 1.54 1fafA12 LYS 18 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.53 1fafA12 LYS 18 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1fafA12 LYS 18 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 1fafA12 LEU 19 H 0.06 0.15 -0.74 -0.55 8.37 7.29 1fafA12 LEU 19 HA 0.06 0.17 0.82 -0.75 4.35 4.64 1fafA12 LEU 19 HB2 0.06 0.15 -0.09 -0.04 1.64 1.72 1fafA12 LEU 19 HB3 0.14 -0.07 0.07 -0.04 1.64 1.74 1fafA12 LEU 19 HG 0.09 0.00 -0.09 -0.04 1.64 1.60 1fafA12 LEU 19 HD13 0.05 -0.01 -0.23 -0.04 0.93 0.70 1fafA12 LEU 19 HD23 0.21 0.04 -0.16 -0.04 0.89 0.94 1fafA12 PRO 20 HA 0.05 0.09 0.27 -0.51 4.44 4.34 1fafA12 PRO 20 HB2 0.07 -0.17 0.00 -0.04 2.28 2.13 1fafA12 PRO 20 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 1fafA12 PRO 20 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1fafA12 PRO 20 HG3 0.03 0.10 0.04 -0.04 2.03 2.16 1fafA12 PRO 20 HD2 0.06 0.06 0.17 -0.04 3.68 3.93 1fafA12 PRO 20 HD3 0.04 0.44 0.12 -0.04 3.65 4.20 1fafA12 ARG 21 H 0.04 0.18 0.15 -0.55 8.46 8.27 1fafA12 ARG 21 HA 0.16 0.21 0.66 -0.75 4.34 4.62 1fafA12 ARG 21 HB2 -0.10 0.04 0.14 -0.04 1.90 1.93 1fafA12 ARG 21 HB3 -0.08 0.04 0.08 -0.04 1.80 1.79 1fafA12 ARG 21 HG2 0.01 -0.09 0.03 -0.04 1.67 1.57 1fafA12 ARG 21 HG3 -0.02 0.04 -0.10 -0.04 1.67 1.55 1fafA12 ARG 21 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 1fafA12 ARG 21 HD3 -0.03 0.02 0.00 -0.04 3.22 3.17 1fafA12 GLN 22 H 0.08 0.02 -0.23 -0.55 8.47 7.79 1fafA12 GLN 22 HA 0.07 0.17 0.51 -0.75 4.36 4.36 1fafA12 GLN 22 HB2 0.05 -0.06 0.08 -0.04 2.15 2.18 1fafA12 GLN 22 HB3 0.06 0.05 -0.08 -0.04 2.02 2.01 1fafA12 GLN 22 HG2 0.04 0.04 0.01 -0.04 2.40 2.44 1fafA12 GLN 22 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 1fafA12 GLN 22 HE21 0.03 0.02 -0.01 -0.04 6.97 6.96 1fafA12 GLN 22 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1fafA12 LEU 23 H 0.13 0.09 -0.35 -0.55 8.37 7.69 1fafA12 LEU 23 HA 0.10 0.27 0.74 -0.75 4.35 4.70 1fafA12 LEU 23 HB2 0.07 -0.02 0.11 -0.04 1.64 1.75 1fafA12 LEU 23 HB3 0.07 0.01 -0.07 -0.04 1.64 1.60 1fafA12 LEU 23 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 1fafA12 LEU 23 HD13 0.11 0.04 -0.17 -0.04 0.93 0.87 1fafA12 LEU 23 HD23 0.09 -0.01 -0.20 -0.04 0.89 0.74 1fafA12 TRP 24 H 0.31 0.13 -0.70 -0.55 7.97 7.16 1fafA12 TRP 24 HA 0.09 -0.00 0.33 -0.75 4.62 4.29 1fafA12 TRP 24 HB2 0.04 0.00 0.12 -0.04 3.23 3.35 1fafA12 TRP 24 HB3 0.04 0.15 0.12 -0.04 3.23 3.51 1fafA12 TRP 24 HD1 0.05 0.02 -0.01 -0.04 7.22 7.25 1fafA12 TRP 24 HE1 0.05 -0.01 -0.05 -0.04 10.20 10.14 1fafA12 TRP 24 HE3 0.03 0.08 -0.04 -0.04 7.59 7.62 1fafA12 TRP 24 HZ2 -0.21 -0.01 -0.04 -0.04 7.44 7.14 1fafA12 TRP 24 HZ3 -0.13 0.04 -0.06 -0.04 7.13 6.94 1fafA12 TRP 24 HH2 -0.72 -0.03 -0.01 -0.04 7.19 6.39 1fafA12 GLY 25 H -0.11 0.10 0.27 -0.55 8.43 8.14 1fafA12 GLY 25 HA2 -0.24 0.02 0.30 -0.51 4.01 3.58 1fafA12 GLY 25 HA3 -0.03 0.17 0.47 -0.51 4.01 4.12 1fafA12 ASP 26 H 0.01 0.44 0.20 -0.55 8.40 8.50 1fafA12 ASP 26 HA 0.04 0.14 0.65 -0.75 4.63 4.71 1fafA12 ASP 26 HB2 0.03 0.15 0.16 -0.04 2.71 3.02 1fafA12 ASP 26 HB3 0.03 -0.10 0.25 -0.04 2.70 2.84 1fafA12 PHE 27 H 0.14 0.38 0.27 -0.55 8.34 8.57 1fafA12 PHE 27 HA 0.02 0.06 0.35 -0.75 4.62 4.30 1fafA12 PHE 27 HB2 -0.10 0.12 0.14 -0.04 3.15 3.27 1fafA12 PHE 27 HB3 -0.05 -0.01 0.11 -0.04 3.06 3.07 1fafA12 PHE 27 HD2 -0.05 -0.01 -0.01 -0.04 7.28 7.16 1fafA12 PHE 27 HE2 -0.14 0.02 -0.03 -0.04 7.38 7.19 1fafA12 PHE 27 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 1fafA12 GLY 28 H 0.06 0.12 -0.16 -0.55 8.43 7.91 1fafA12 GLY 28 HA2 -0.21 0.10 0.37 -0.51 4.01 3.76 1fafA12 GLY 28 HA3 -0.05 0.08 0.26 -0.51 4.01 3.79 1fafA12 ARG 29 H -0.02 0.18 -0.40 -0.55 8.46 7.67 1fafA12 ARG 29 HA -0.04 0.14 0.63 -0.75 4.34 4.31 1fafA12 ARG 29 HB2 0.02 0.07 0.17 -0.04 1.90 2.12 1fafA12 ARG 29 HB3 0.01 0.04 -0.01 -0.04 1.80 1.81 1fafA12 ARG 29 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 1fafA12 ARG 29 HG3 0.01 -0.06 0.01 -0.04 1.67 1.58 1fafA12 ARG 29 HD2 0.03 -0.00 0.02 -0.04 3.22 3.23 1fafA12 ARG 29 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1fafA12 MET 30 H 0.01 0.54 0.08 -0.55 8.47 8.55 1fafA12 MET 30 HA 0.04 0.10 0.41 -0.75 4.52 4.30 1fafA12 MET 30 HB2 0.40 0.01 -0.01 -0.04 2.15 2.51 1fafA12 MET 30 HB3 0.17 -0.02 0.05 -0.04 2.03 2.19 1fafA12 MET 30 HG2 0.15 0.13 0.16 -0.04 2.63 3.03 1fafA12 MET 30 HG3 0.38 0.06 0.06 -0.04 2.56 3.03 1fafA12 MET 30 HE3 -0.11 0.01 -0.19 -0.04 2.10 1.77 1fafA12 GLN 31 H -0.22 0.54 -0.20 -0.55 8.47 8.05 1fafA12 GLN 31 HA -0.75 0.05 0.48 -0.75 4.36 3.38 1fafA12 GLN 31 HB2 -0.64 0.04 0.09 -0.04 2.15 1.60 1fafA12 GLN 31 HB3 -0.43 0.06 0.03 -0.04 2.02 1.65 1fafA12 GLN 31 HG2 -0.25 -0.04 -0.04 -0.04 2.40 2.02 1fafA12 GLN 31 HG3 -0.18 -0.01 0.02 -0.04 2.39 2.19 1fafA12 GLN 31 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.81 1fafA12 GLN 31 HE22 -0.04 0.00 -0.03 -0.04 7.69 7.58 1fafA12 GLN 32 H -0.17 0.24 -0.39 -0.55 8.47 7.60 1fafA12 GLN 32 HA -0.11 0.01 0.43 -0.75 4.36 3.94 1fafA12 GLN 32 HB2 -0.08 0.10 0.31 -0.04 2.15 2.44 1fafA12 GLN 32 HB3 -0.06 -0.04 0.04 -0.04 2.02 1.92 1fafA12 GLN 32 HG2 -0.09 -0.09 0.09 -0.04 2.40 2.27 1fafA12 GLN 32 HG3 -0.07 0.15 0.14 -0.04 2.39 2.56 1fafA12 GLN 32 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 1fafA12 GLN 32 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.60 1fafA12 ALA 33 H -0.10 0.42 -0.31 -0.55 8.40 7.85 1fafA12 ALA 33 HA -0.06 0.06 0.60 -0.75 4.34 4.19 1fafA12 ALA 33 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 1fafA12 TYR 34 H -0.16 0.52 -0.04 -0.55 8.29 8.06 1fafA12 TYR 34 HA -0.24 0.05 0.37 -0.75 4.56 3.98 1fafA12 TYR 34 HB2 -0.88 0.08 0.14 -0.04 3.06 2.36 1fafA12 TYR 34 HB3 -0.74 0.06 0.18 -0.04 2.98 2.44 1fafA12 TYR 34 HD2 -0.41 0.03 -0.26 -0.04 7.15 6.47 1fafA12 TYR 34 HE2 0.06 0.02 -0.16 -0.04 6.85 6.72 1fafA12 LYS 35 H -0.07 0.50 -0.27 -0.55 8.42 8.02 1fafA12 LYS 35 HA 0.01 0.03 0.48 -0.75 4.32 4.09 1fafA12 LYS 35 HB2 -0.06 0.12 0.08 -0.04 1.87 1.96 1fafA12 LYS 35 HB3 -0.04 -0.04 0.02 -0.04 1.79 1.69 1fafA12 LYS 35 HG2 0.00 -0.08 -0.01 -0.04 1.46 1.34 1fafA12 LYS 35 HG3 -0.09 0.14 0.03 -0.04 1.46 1.50 1fafA12 LYS 35 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 1fafA12 LYS 35 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1fafA12 LYS 35 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1fafA12 LYS 35 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1fafA12 GLN 36 H -0.08 0.31 -0.29 -0.55 8.47 7.87 1fafA12 GLN 36 HA -0.05 0.00 0.43 -0.75 4.36 3.99 1fafA12 GLN 36 HB2 -0.05 0.24 0.28 -0.04 2.15 2.57 1fafA12 GLN 36 HB3 -0.06 0.10 0.13 -0.04 2.02 2.16 1fafA12 GLN 36 HG2 -0.04 -0.06 0.12 -0.04 2.40 2.38 1fafA12 GLN 36 HG3 -0.04 -0.02 0.06 -0.04 2.39 2.35 1fafA12 GLN 36 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 1fafA12 GLN 36 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 1fafA12 GLN 37 H -0.12 0.63 -0.23 -0.55 8.47 8.20 1fafA12 GLN 37 HA -0.07 0.07 0.66 -0.75 4.36 4.27 1fafA12 GLN 37 HB2 -0.19 0.02 0.04 -0.04 2.15 1.98 1fafA12 GLN 37 HB3 -0.10 -0.06 0.11 -0.04 2.02 1.93 1fafA12 GLN 37 HG2 -0.08 0.06 0.03 -0.04 2.40 2.37 1fafA12 GLN 37 HG3 -0.08 0.10 0.12 -0.04 2.39 2.48 1fafA12 GLN 37 HE21 -0.04 0.00 -0.13 -0.04 6.97 6.76 1fafA12 GLN 37 HE22 -0.03 -0.06 -0.10 -0.04 7.69 7.46 1fafA12 SER 38 H -0.17 0.29 -0.32 -0.55 8.46 7.72 1fafA12 SER 38 HA -0.15 0.00 0.45 -0.75 4.49 4.04 1fafA12 SER 38 HB2 -0.08 0.07 0.26 -0.04 3.95 4.15 1fafA12 SER 38 HB3 -0.05 -0.09 0.02 -0.04 3.93 3.77 1fafA12 LEU 39 H -0.07 0.41 -0.34 -0.55 8.37 7.82 1fafA12 LEU 39 HA -0.04 0.04 0.48 -0.75 4.35 4.07 1fafA12 LEU 39 HB2 -0.04 0.18 0.12 -0.04 1.64 1.85 1fafA12 LEU 39 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.54 1fafA12 LEU 39 HG -0.06 -0.01 0.01 -0.04 1.64 1.54 1fafA12 LEU 39 HD13 -0.04 -0.00 0.00 -0.04 0.93 0.85 1fafA12 LEU 39 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.81 1fafA12 LEU 40 H -0.03 0.22 -0.32 -0.55 8.37 7.68 1fafA12 LEU 40 HA -0.00 0.16 0.62 -0.75 4.35 4.37 1fafA12 LEU 40 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.64 1fafA12 LEU 40 HB3 -0.02 -0.01 0.09 -0.04 1.64 1.66 1fafA12 LEU 40 HG -0.05 -0.00 0.19 -0.04 1.64 1.74 1fafA12 LEU 40 HD13 -0.04 -0.02 -0.13 -0.04 0.93 0.71 1fafA12 LEU 40 HD23 -0.03 0.02 0.04 -0.04 0.89 0.89 1fafA12 LEU 41 H -0.01 0.23 -0.41 -0.55 8.37 7.63 1fafA12 LEU 41 HA 0.00 0.05 0.69 -0.75 4.35 4.33 1fafA12 LEU 41 HB2 -0.04 0.11 0.11 -0.04 1.64 1.78 1fafA12 LEU 41 HB3 0.00 -0.17 0.09 -0.04 1.64 1.52 1fafA12 LEU 41 HG -0.05 0.17 -0.04 -0.04 1.64 1.68 1fafA12 LEU 41 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.67 1fafA12 LEU 41 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.79 1fafA12 HIS 42 H 0.10 0.19 -0.52 -0.55 8.41 7.63 1fafA12 HIS 42 HA -0.01 0.11 0.57 -0.75 4.63 4.54 1fafA12 HIS 42 HB2 -0.02 0.28 0.19 -0.04 3.26 3.67 1fafA12 HIS 42 HB3 -0.02 -0.04 0.10 -0.04 3.20 3.19 1fafA12 HIS 42 HD2 0.02 0.04 0.01 -0.04 6.97 6.99 1fafA12 HIS 42 HE1 -0.00 -0.00 -0.00 -0.04 7.75 7.70 1fafA12 PRO 43 HA -0.12 0.35 0.30 -0.51 4.44 4.47 1fafA12 PRO 43 HB2 -0.30 0.00 -0.02 -0.04 2.28 1.93 1fafA12 PRO 43 HB3 -0.22 0.03 0.08 -0.04 2.02 1.87 1fafA12 PRO 43 HG2 -0.57 0.01 0.05 -0.04 2.03 1.48 1fafA12 PRO 43 HG3 -0.35 0.01 -0.04 -0.04 2.03 1.60 1fafA12 PRO 43 HD2 -0.73 0.06 0.20 -0.04 3.68 3.16 1fafA12 PRO 43 HD3 -0.17 0.35 0.22 -0.04 3.65 4.01 1fafA12 ASP 44 H -0.19 0.07 -0.62 -0.55 8.40 7.10 1fafA12 ASP 44 HA -0.03 0.07 0.43 -0.75 4.63 4.34 1fafA12 ASP 44 HB2 0.18 -0.05 0.04 -0.04 2.71 2.84 1fafA12 ASP 44 HB3 0.10 0.07 -0.04 -0.04 2.70 2.79 1fafA12 LYS 45 H 0.01 0.75 -0.33 -0.55 8.42 8.29 1fafA12 LYS 45 HA 0.01 0.16 0.89 -0.75 4.32 4.63 1fafA12 LYS 45 HB2 0.03 0.11 0.13 -0.04 1.87 2.10 1fafA12 LYS 45 HB3 0.01 -0.06 0.20 -0.04 1.79 1.89 1fafA12 LYS 45 HG2 0.07 -0.18 -0.17 -0.04 1.46 1.13 1fafA12 LYS 45 HG3 0.03 0.19 0.07 -0.04 1.46 1.71 1fafA12 LYS 45 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.61 1fafA12 LYS 45 HD3 0.01 0.10 -0.00 -0.04 1.68 1.75 1fafA12 LYS 45 HE2 0.04 -0.05 -0.17 -0.04 2.99 2.77 1fafA12 LYS 45 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.90 1fafA12 GLY 46 H -0.02 0.36 -0.25 -0.55 8.43 7.97 1fafA12 GLY 46 HA2 -0.02 0.00 0.30 -0.51 4.01 3.78 1fafA12 GLY 46 HA3 -0.01 0.05 0.47 -0.51 4.01 4.01 1fafA12 GLY 47 H -0.02 0.05 -0.48 -0.55 8.43 7.43 1fafA12 GLY 47 HA2 -0.01 0.12 0.56 -0.51 4.01 4.17 1fafA12 GLY 47 HA3 -0.01 0.09 -0.10 -0.51 4.01 3.49 1fafA12 SER 48 H 0.00 0.13 0.15 -0.55 8.46 8.20 1fafA12 SER 48 HA 0.01 0.17 0.68 -0.75 4.49 4.60 1fafA12 SER 48 HB2 0.01 0.08 0.17 -0.04 3.95 4.17 1fafA12 SER 48 HB3 0.03 -0.26 0.05 -0.04 3.93 3.71 1fafA12 HIS 49 H 0.10 0.17 0.21 -0.55 8.41 8.35 1fafA12 HIS 49 HA -0.02 0.22 0.62 -0.75 4.63 4.69 1fafA12 HIS 49 HB2 -0.02 0.06 0.17 -0.04 3.26 3.43 1fafA12 HIS 49 HB3 -0.01 0.00 0.05 -0.04 3.20 3.21 1fafA12 HIS 49 HD2 -0.01 0.02 0.02 -0.04 6.97 6.95 1fafA12 HIS 49 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 1fafA12 ALA 50 H 0.08 0.10 0.07 -0.55 8.40 8.10 1fafA12 ALA 50 HA -0.01 0.11 0.37 -0.75 4.34 4.06 1fafA12 ALA 50 HB3 0.02 0.03 0.06 -0.04 1.41 1.47 1fafA12 LEU 51 H 0.04 0.03 -0.48 -0.55 8.37 7.41 1fafA12 LEU 51 HA 0.02 0.10 0.47 -0.75 4.35 4.18 1fafA12 LEU 51 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 1fafA12 LEU 51 HB3 0.01 0.10 -0.03 -0.04 1.64 1.67 1fafA12 LEU 51 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1fafA12 LEU 51 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 1fafA12 LEU 51 HD23 -0.00 0.03 0.01 -0.04 0.89 0.89 1fafA12 MET 52 H 0.06 0.36 -0.06 -0.55 8.47 8.28 1fafA12 MET 52 HA 0.02 0.05 0.39 -0.75 4.52 4.22 1fafA12 MET 52 HB2 0.08 0.42 0.18 -0.04 2.15 2.79 1fafA12 MET 52 HB3 0.17 -0.02 0.17 -0.04 2.03 2.30 1fafA12 MET 52 HG2 0.18 -0.02 -0.04 -0.04 2.63 2.71 1fafA12 MET 52 HG3 0.13 -0.08 -0.13 -0.04 2.56 2.44 1fafA12 MET 52 HE3 -0.07 -0.03 0.03 -0.04 2.10 1.99 1fafA12 GLN 53 H 0.06 0.60 -0.16 -0.55 8.47 8.42 1fafA12 GLN 53 HA 0.07 0.04 0.42 -0.75 4.36 4.13 1fafA12 GLN 53 HB2 -0.03 -0.04 0.05 -0.04 2.15 2.10 1fafA12 GLN 53 HB3 -0.11 0.02 0.08 -0.04 2.02 1.97 1fafA12 GLN 53 HG2 -0.06 0.05 0.03 -0.04 2.40 2.38 1fafA12 GLN 53 HG3 0.00 0.16 -0.08 -0.04 2.39 2.43 1fafA12 GLN 53 HE21 -0.05 -0.10 -0.02 -0.04 6.97 6.75 1fafA12 GLN 53 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 1fafA12 GLU 54 H 0.04 0.28 -0.56 -0.55 8.60 7.81 1fafA12 GLU 54 HA 0.06 0.02 0.46 -0.75 4.29 4.07 1fafA12 GLU 54 HB2 0.03 0.21 0.32 -0.04 2.09 2.62 1fafA12 GLU 54 HB3 0.05 -0.06 -0.00 -0.04 1.99 1.93 1fafA12 GLU 54 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 1fafA12 GLU 54 HG3 0.02 0.10 0.06 -0.04 2.34 2.49 1fafA12 LEU 55 H 0.05 0.59 0.02 -0.55 8.37 8.48 1fafA12 LEU 55 HA 0.15 0.00 0.38 -0.75 4.35 4.13 1fafA12 LEU 55 HB2 -0.04 0.10 0.12 -0.04 1.64 1.78 1fafA12 LEU 55 HB3 -0.08 0.08 0.03 -0.04 1.64 1.63 1fafA12 LEU 55 HG -0.04 -0.06 -0.05 -0.04 1.64 1.45 1fafA12 LEU 55 HD13 0.09 -0.00 0.02 -0.04 0.93 1.00 1fafA12 LEU 55 HD23 -0.38 0.03 -0.09 -0.04 0.89 0.41 1fafA12 ASN 56 H 0.17 0.47 -0.33 -0.55 8.53 8.28 1fafA12 ASN 56 HA 0.48 0.02 0.35 -0.75 4.76 4.86 1fafA12 ASN 56 HB2 0.15 0.16 0.09 -0.04 2.88 3.24 1fafA12 ASN 56 HB3 0.20 -0.04 0.03 -0.04 2.79 2.94 1fafA12 ASN 56 HD21 0.15 -0.03 -0.02 -0.04 7.03 7.09 1fafA12 ASN 56 HD22 0.18 -0.01 -0.06 -0.04 7.74 7.80 1fafA12 SER 57 H 0.16 0.43 -0.44 -0.55 8.46 8.07 1fafA12 SER 57 HA 0.12 0.05 0.60 -0.75 4.49 4.51 1fafA12 SER 57 HB2 0.09 0.05 0.07 -0.04 3.95 4.13 1fafA12 SER 57 HB3 0.08 -0.07 0.11 -0.04 3.93 4.01 1fafA12 LEU 58 H 0.22 0.45 -0.10 -0.55 8.37 8.39 1fafA12 LEU 58 HA 0.17 0.01 0.57 -0.75 4.35 4.35 1fafA12 LEU 58 HB2 0.22 0.10 0.14 -0.04 1.64 2.05 1fafA12 LEU 58 HB3 0.22 -0.03 -0.03 -0.04 1.64 1.76 1fafA12 LEU 58 HG 0.10 0.04 -0.05 -0.04 1.64 1.70 1fafA12 LEU 58 HD13 0.08 0.05 -0.12 -0.04 0.93 0.91 1fafA12 LEU 58 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1fafA12 TRP 59 H 0.49 0.69 -0.07 -0.55 7.97 8.53 1fafA12 TRP 59 HA 0.45 0.07 0.60 -0.75 4.62 4.99 1fafA12 TRP 59 HB2 0.49 0.01 0.02 -0.04 3.23 3.70 1fafA12 TRP 59 HB3 0.30 0.09 0.04 -0.04 3.23 3.61 1fafA12 TRP 59 HD1 -0.37 0.04 -0.13 -0.04 7.22 6.72 1fafA12 TRP 59 HE1 -0.30 0.01 -0.04 -0.04 10.20 9.82 1fafA12 TRP 59 HE3 0.56 0.02 -0.04 -0.04 7.59 8.10 1fafA12 TRP 59 HZ2 -0.07 0.01 -0.02 -0.04 7.44 7.32 1fafA12 TRP 59 HZ3 0.32 -0.03 -0.10 -0.04 7.13 7.27 1fafA12 TRP 59 HH2 -0.07 -0.02 -0.05 -0.04 7.19 7.02 1fafA12 GLY 60 H 0.25 0.20 -0.43 -0.55 8.43 7.90 1fafA12 GLY 60 HA2 -0.07 0.08 0.48 -0.51 4.01 3.98 1fafA12 GLY 60 HA3 0.07 0.15 0.36 -0.51 4.01 4.08 1fafA12 THR 61 H 0.09 0.42 -0.00 -0.55 8.28 8.24 1fafA12 THR 61 HA 0.02 0.10 0.40 -0.75 4.39 4.14 1fafA12 THR 61 HB 0.08 0.16 0.14 -0.04 4.32 4.66 1fafA12 THR 61 HG23 0.12 0.00 -0.14 -0.04 1.22 1.17 1fafA12 PHE 62 H 0.20 0.23 -0.39 -0.55 8.34 7.83 1fafA12 PHE 62 HA 0.00 -0.02 0.33 -0.75 4.62 4.18 1fafA12 PHE 62 HB2 0.12 0.21 0.19 -0.04 3.15 3.63 1fafA12 PHE 62 HB3 -0.10 -0.01 0.05 -0.04 3.06 2.96 1fafA12 PHE 62 HD2 0.20 -0.01 0.04 -0.04 7.28 7.47 1fafA12 PHE 62 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 1fafA12 PHE 62 HZ -0.62 -0.04 -0.10 -0.04 7.32 6.53 1fafA12 LYS 63 H -0.32 0.36 -0.60 -0.55 8.42 7.30 1fafA12 LYS 63 HA -0.87 -0.09 0.42 -0.75 4.32 3.02 1fafA12 LYS 63 HB2 -0.58 0.40 0.39 -0.04 1.87 2.03 1fafA12 LYS 63 HB3 -0.28 -0.01 0.04 -0.04 1.79 1.49 1fafA12 LYS 63 HG2 -0.48 -0.11 0.06 -0.04 1.46 0.89 1fafA12 LYS 63 HG3 -1.35 -0.03 0.08 -0.04 1.46 0.12 1fafA12 LYS 63 HD2 -0.12 -0.03 -0.00 -0.04 1.69 1.50 1fafA12 LYS 63 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.45 1fafA12 LYS 63 HE2 -1.14 0.16 -0.13 -0.04 2.99 1.83 1fafA12 LYS 63 HE3 -0.23 -0.01 0.04 -0.04 2.99 2.75 1fafA12 THR 64 H -0.13 0.55 -0.26 -0.55 8.28 7.89 1fafA12 THR 64 HA -0.08 -0.03 0.39 -0.75 4.39 3.92 1fafA12 THR 64 HB -0.02 0.15 0.22 -0.04 4.32 4.62 1fafA12 THR 64 HG23 -0.04 -0.04 0.03 -0.04 1.22 1.13 1fafA12 GLU 65 H -0.10 0.47 -0.30 -0.55 8.60 8.12 1fafA12 GLU 65 HA -0.06 0.08 0.66 -0.75 4.29 4.22 1fafA12 GLU 65 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 1fafA12 GLU 65 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 1fafA12 GLU 65 HG2 0.02 0.03 0.05 -0.04 2.34 2.41 1fafA12 GLU 65 HG3 0.13 -0.04 0.08 -0.04 2.34 2.47 1fafA12 VAL 66 H -0.39 0.35 0.01 -0.55 8.24 7.66 1fafA12 VAL 66 HA -0.48 -0.01 0.42 -0.75 4.13 3.30 1fafA12 VAL 66 HB -0.71 0.12 0.27 -0.04 2.12 1.76 1fafA12 VAL 66 HG13 -1.13 -0.02 -0.05 -0.04 0.97 -0.28 1fafA12 VAL 66 HG23 -1.36 0.07 -0.10 -0.04 0.95 -0.48 1fafA12 TYR 67 H -0.17 0.69 -0.17 -0.55 8.29 8.09 1fafA12 TYR 67 HA -0.30 0.03 0.42 -0.75 4.56 3.95 1fafA12 TYR 67 HB2 -0.20 0.16 0.10 -0.04 3.06 3.07 1fafA12 TYR 67 HB3 -0.15 0.00 -0.05 -0.04 2.98 2.74 1fafA12 TYR 67 HD2 -0.17 0.03 0.01 -0.04 7.15 6.98 1fafA12 TYR 67 HE2 -0.09 -0.01 -0.01 -0.04 6.85 6.70 1fafA12 ASN 68 H -0.09 0.26 -0.46 -0.55 8.53 7.70 1fafA12 ASN 68 HA -0.04 0.12 0.68 -0.75 4.76 4.76 1fafA12 ASN 68 HB2 -0.05 0.11 0.18 -0.04 2.88 3.09 1fafA12 ASN 68 HB3 -0.03 -0.07 0.05 -0.04 2.79 2.70 1fafA12 ASN 68 HD21 -0.04 0.14 0.12 -0.04 7.03 7.21 1fafA12 ASN 68 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 1fafA12 LEU 69 H -0.17 0.48 -0.04 -0.55 8.37 8.09 1fafA12 LEU 69 HA -0.07 0.02 0.46 -0.75 4.35 4.00 1fafA12 LEU 69 HB2 -0.11 -0.03 0.13 -0.04 1.64 1.59 1fafA12 LEU 69 HB3 -0.19 0.06 0.12 -0.04 1.64 1.59 1fafA12 LEU 69 HG -0.32 0.22 0.10 -0.04 1.64 1.60 1fafA12 LEU 69 HD13 -0.11 -0.02 -0.17 -0.04 0.93 0.59 1fafA12 LEU 69 HD23 -0.37 -0.04 0.07 -0.04 0.89 0.52 1fafA12 ARG 70 H -0.18 0.31 -0.46 -0.55 8.46 7.58 1fafA12 ARG 70 HA -0.09 0.08 0.47 -0.75 4.34 4.05 1fafA12 ARG 70 HB2 -0.16 0.14 0.03 -0.04 1.90 1.87 1fafA12 ARG 70 HB3 -0.10 -0.03 0.13 -0.04 1.80 1.76 1fafA12 ARG 70 HG2 -0.15 -0.05 0.02 -0.04 1.67 1.45 1fafA12 ARG 70 HG3 -0.35 0.11 0.04 -0.04 1.67 1.43 1fafA12 ARG 70 HD2 -0.12 -0.00 0.03 -0.04 3.22 3.08 1fafA12 ARG 70 HD3 -0.16 -0.08 0.01 -0.04 3.22 2.96 1fafA12 MET 71 H -0.06 0.35 -0.74 -0.55 8.47 7.46 1fafA12 MET 71 HA -0.03 0.17 0.89 -0.75 4.52 4.79 1fafA12 MET 71 HB2 -0.03 0.17 0.12 -0.04 2.15 2.37 1fafA12 MET 71 HB3 -0.02 -0.07 0.09 -0.04 2.03 1.98 1fafA12 MET 71 HG2 -0.03 0.01 -0.19 -0.04 2.63 2.38 1fafA12 MET 71 HG3 -0.02 -0.03 0.01 -0.04 2.56 2.48 1fafA12 MET 71 HE3 -0.03 0.04 -0.09 -0.04 2.10 1.98 1fafA12 ASN 72 H -0.04 0.22 -0.07 -0.55 8.53 8.09 1fafA12 ASN 72 HA -0.01 0.06 0.46 -0.75 4.76 4.52 1fafA12 ASN 72 HB2 -0.02 0.11 0.26 -0.04 2.88 3.18 1fafA12 ASN 72 HB3 -0.00 -0.06 0.20 -0.04 2.79 2.88 1fafA12 ASN 72 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 1fafA12 ASN 72 HD22 -0.02 -0.04 -0.11 -0.04 7.74 7.53 1fafA12 LEU 73 H -0.01 0.70 -0.35 -0.55 8.37 8.16 1fafA12 LEU 73 HA 0.00 0.13 0.66 -0.75 4.35 4.38 1fafA12 LEU 73 HB2 -0.00 0.03 0.11 -0.04 1.64 1.73 1fafA12 LEU 73 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1fafA12 LEU 73 HG -0.01 -0.02 -0.39 -0.04 1.64 1.18 1fafA12 LEU 73 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1fafA12 LEU 73 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.76 1fafA12 GLY 74 H 0.01 0.31 0.02 -0.55 8.43 8.22 1fafA12 GLY 74 HA2 0.01 -0.01 0.41 -0.51 4.01 3.90 1fafA12 GLY 74 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 1fafA12 GLY 75 H 0.01 0.17 0.14 -0.55 8.43 8.21 1fafA12 GLY 75 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1fafA12 GLY 75 HA3 0.03 0.11 0.34 -0.51 4.01 3.98 1fafA12 THR 76 H 0.00 0.09 0.10 -0.55 8.28 7.92 1fafA12 THR 76 HA -0.02 0.07 0.47 -0.75 4.39 4.15 1fafA12 THR 76 HB -0.03 0.03 0.02 -0.04 4.32 4.29 1fafA12 THR 76 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.21 1fafA12 GLY 77 H -0.07 0.16 0.11 -0.55 8.43 8.08 1fafA12 GLY 77 HA2 -0.22 -0.01 0.37 -0.51 4.01 3.64 1fafA12 GLY 77 HA3 -0.28 0.15 0.86 -0.51 4.01 4.23 1fafA12 PHE 78 H -0.07 0.25 -0.09 -0.55 8.34 7.87 1fafA12 PHE 78 HA 0.00 0.09 0.74 -0.75 4.62 4.70 1fafA12 PHE 78 HB2 0.00 0.01 0.12 -0.04 3.15 3.24 1fafA12 PHE 78 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 1fafA12 PHE 78 HD2 0.00 0.03 0.01 -0.04 7.28 7.28 1fafA12 PHE 78 HE2 0.00 0.00 -0.01 -0.04 7.38 7.33 1fafA12 PHE 78 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 1fafA12 GLN 79 H 0.12 0.18 0.08 -0.55 8.47 8.30 1fafA12 GLN 79 HA 0.06 0.29 0.55 -0.75 4.36 4.50 1fafA12 GLN 79 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 1fafA12 GLN 79 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 1fafA12 GLN 79 HG2 0.02 0.15 -0.14 -0.04 2.40 2.39 1fafA12 GLN 79 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.30 1fafA12 GLN 79 HE21 0.02 0.06 -0.01 -0.04 6.97 7.00 1fafA12 GLN 79 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62