============================================================================= 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 2.594 8.700 5.565 -99.200 -91.000 TRP6 24 1.020 1.961 6.656 4.570 -99.200 -91.000 PHE 27 1.000 4.225 9.246 -5.736 -99.200 -91.000 TYR 34 0.840 3.398 -0.399 -5.116 -99.200 -91.000 HIS 42 0.900 5.470 -11.126 -11.069 -99.200 -91.000 HIS 49 0.900 -2.311 -13.831 -6.451 -99.200 -91.000 TRP 59 1.040 1.507 2.737 -4.608 -99.200 -91.000 TRP6 59 1.020 2.845 4.307 -3.459 -99.200 -91.000 PHE 62 1.000 0.346 6.468 0.590 -99.200 -91.000 TYR 67 0.840 -1.848 13.336 -9.798 -99.200 -91.000 PHE 78 1.000 -3.869 23.853 19.219 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fafA4 MET 1 HA 0.00 -0.03 0.23 -0.75 4.52 3.97 1fafA4 MET 1 HB2 0.00 -0.09 0.07 -0.04 2.15 2.09 1fafA4 MET 1 HB3 0.00 -0.00 -0.04 -0.04 2.03 1.95 1fafA4 MET 1 HG2 0.00 0.00 0.02 -0.04 2.63 2.61 1fafA4 MET 1 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 1fafA4 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1fafA4 ASP 2 H 0.01 0.10 0.06 -0.55 8.40 8.02 1fafA4 ASP 2 HA 0.01 0.08 0.39 -0.75 4.63 4.35 1fafA4 ASP 2 HB2 0.01 0.03 0.05 -0.04 2.71 2.75 1fafA4 ASP 2 HB3 0.01 -0.10 0.09 -0.04 2.70 2.65 1fafA4 ARG 3 H 0.01 0.12 0.07 -0.55 8.46 8.11 1fafA4 ARG 3 HA 0.02 0.20 0.75 -0.75 4.34 4.56 1fafA4 ARG 3 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 1fafA4 ARG 3 HB3 0.02 -0.02 0.27 -0.04 1.80 2.02 1fafA4 ARG 3 HG2 0.03 -0.00 -0.01 -0.04 1.67 1.65 1fafA4 ARG 3 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 1fafA4 ARG 3 HD2 0.02 -0.00 0.07 -0.04 3.22 3.27 1fafA4 ARG 3 HD3 0.03 -0.07 0.06 -0.04 3.22 3.21 1fafA4 VAL 4 H 0.02 0.45 -0.15 -0.55 8.24 8.01 1fafA4 VAL 4 HA 0.04 0.10 0.80 -0.75 4.13 4.31 1fafA4 VAL 4 HB 0.03 0.05 -0.08 -0.04 2.12 2.08 1fafA4 VAL 4 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.66 1fafA4 VAL 4 HG23 0.01 -0.01 -0.07 -0.04 0.95 0.85 1fafA4 LEU 5 H 0.06 0.14 0.07 -0.55 8.37 8.09 1fafA4 LEU 5 HA 0.02 0.08 0.62 -0.75 4.35 4.31 1fafA4 LEU 5 HB2 0.01 -0.11 0.03 -0.04 1.64 1.53 1fafA4 LEU 5 HB3 0.04 0.05 0.06 -0.04 1.64 1.76 1fafA4 LEU 5 HG 0.09 -0.02 0.10 -0.04 1.64 1.78 1fafA4 LEU 5 HD13 0.07 0.02 -0.00 -0.04 0.93 0.97 1fafA4 LEU 5 HD23 0.12 0.02 0.04 -0.04 0.89 1.03 1fafA4 SER 6 H -0.01 0.08 0.21 -0.55 8.46 8.19 1fafA4 SER 6 HA -0.03 0.28 0.60 -0.75 4.49 4.58 1fafA4 SER 6 HB2 -0.04 -0.10 0.20 -0.04 3.95 3.98 1fafA4 SER 6 HB3 -0.02 0.18 0.12 -0.04 3.93 4.18 1fafA4 ARG 7 H -0.06 0.23 0.16 -0.55 8.46 8.23 1fafA4 ARG 7 HA -0.20 0.13 0.34 -0.75 4.34 3.86 1fafA4 ARG 7 HB2 -0.10 0.07 0.14 -0.04 1.90 1.98 1fafA4 ARG 7 HB3 -0.08 -0.03 0.10 -0.04 1.80 1.74 1fafA4 ARG 7 HG2 -0.13 -0.00 -0.17 -0.04 1.67 1.33 1fafA4 ARG 7 HG3 -0.20 0.03 0.05 -0.04 1.67 1.51 1fafA4 ARG 7 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.10 1fafA4 ARG 7 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.09 1fafA4 ALA 8 H -0.07 0.05 -0.26 -0.55 8.40 7.57 1fafA4 ALA 8 HA -0.08 0.14 0.41 -0.75 4.34 4.06 1fafA4 ALA 8 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 1fafA4 ASP 9 H -0.05 0.03 -0.17 -0.55 8.40 7.67 1fafA4 ASP 9 HA -0.02 0.11 0.43 -0.75 4.63 4.40 1fafA4 ASP 9 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1fafA4 ASP 9 HB3 0.01 0.07 0.04 -0.04 2.70 2.79 1fafA4 LYS 10 H -0.10 0.64 -0.10 -0.55 8.42 8.31 1fafA4 LYS 10 HA -0.05 0.04 0.34 -0.75 4.32 3.89 1fafA4 LYS 10 HB2 -0.54 0.01 -0.00 -0.04 1.87 1.29 1fafA4 LYS 10 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.64 1fafA4 LYS 10 HG2 -0.24 0.10 -0.22 -0.04 1.46 1.05 1fafA4 LYS 10 HG3 -0.48 0.13 -0.06 -0.04 1.46 1.02 1fafA4 LYS 10 HD2 -0.87 0.01 -0.07 -0.04 1.69 0.72 1fafA4 LYS 10 HD3 -0.84 -0.00 -0.09 -0.04 1.68 0.71 1fafA4 LYS 10 HE2 -0.15 -0.05 -0.24 -0.04 2.99 2.50 1fafA4 LYS 10 HE3 -0.23 -0.01 -0.05 -0.04 2.99 2.65 1fafA4 GLU 11 H -0.22 0.29 -0.64 -0.55 8.60 7.49 1fafA4 GLU 11 HA -0.28 0.03 0.44 -0.75 4.29 3.73 1fafA4 GLU 11 HB2 -0.23 0.08 0.15 -0.04 2.09 2.06 1fafA4 GLU 11 HB3 -0.13 0.10 0.21 -0.04 1.99 2.13 1fafA4 GLU 11 HG2 -0.08 -0.05 -0.07 -0.04 2.34 2.10 1fafA4 GLU 11 HG3 -0.13 -0.05 0.03 -0.04 2.34 2.16 1fafA4 ARG 12 H -0.07 0.39 -0.25 -0.55 8.46 7.98 1fafA4 ARG 12 HA -0.01 0.01 0.45 -0.75 4.34 4.03 1fafA4 ARG 12 HB2 -0.02 0.08 0.18 -0.04 1.90 2.10 1fafA4 ARG 12 HB3 0.01 0.11 0.17 -0.04 1.80 2.05 1fafA4 ARG 12 HG2 0.01 -0.03 -0.07 -0.04 1.67 1.54 1fafA4 ARG 12 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.66 1fafA4 ARG 12 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1fafA4 ARG 12 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.16 1fafA4 LEU 13 H 0.03 0.48 -0.24 -0.55 8.37 8.09 1fafA4 LEU 13 HA 0.11 0.01 0.34 -0.75 4.35 4.05 1fafA4 LEU 13 HB2 0.18 -0.07 0.02 -0.04 1.64 1.74 1fafA4 LEU 13 HB3 0.18 0.28 0.11 -0.04 1.64 2.17 1fafA4 LEU 13 HG 0.34 -0.02 -0.21 -0.04 1.64 1.71 1fafA4 LEU 13 HD13 0.48 -0.02 -0.22 -0.04 0.93 1.13 1fafA4 LEU 13 HD23 0.55 0.03 -0.11 -0.04 0.89 1.32 1fafA4 LEU 14 H 0.09 0.33 -0.44 -0.55 8.37 7.80 1fafA4 LEU 14 HA 0.20 0.02 0.43 -0.75 4.35 4.24 1fafA4 LEU 14 HB2 0.04 0.17 0.14 -0.04 1.64 1.95 1fafA4 LEU 14 HB3 0.12 0.13 -0.04 -0.04 1.64 1.81 1fafA4 LEU 14 HG 0.32 0.06 0.02 -0.04 1.64 2.00 1fafA4 LEU 14 HD13 0.23 -0.06 -0.22 -0.04 0.93 0.84 1fafA4 LEU 14 HD23 0.50 -0.04 -0.02 -0.04 0.89 1.28 1fafA4 GLU 15 H 0.03 0.37 -0.27 -0.55 8.60 8.19 1fafA4 GLU 15 HA 0.02 0.00 0.33 -0.75 4.29 3.89 1fafA4 GLU 15 HB2 0.01 0.25 0.21 -0.04 2.09 2.52 1fafA4 GLU 15 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 1fafA4 GLU 15 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 1fafA4 GLU 15 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1fafA4 LEU 16 H 0.03 0.34 -0.39 -0.55 8.37 7.80 1fafA4 LEU 16 HA -0.01 0.10 0.57 -0.75 4.35 4.25 1fafA4 LEU 16 HB2 0.00 0.11 0.04 -0.04 1.64 1.76 1fafA4 LEU 16 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.57 1fafA4 LEU 16 HG -0.00 -0.03 -0.09 -0.04 1.64 1.49 1fafA4 LEU 16 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 1fafA4 LEU 16 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1fafA4 LEU 17 H 0.04 0.20 -0.40 -0.55 8.37 7.66 1fafA4 LEU 17 HA -0.04 0.12 0.52 -0.75 4.35 4.20 1fafA4 LEU 17 HB2 0.12 0.05 0.20 -0.04 1.64 1.97 1fafA4 LEU 17 HB3 0.07 -0.09 0.07 -0.04 1.64 1.64 1fafA4 LEU 17 HG 0.17 -0.07 -0.07 -0.04 1.64 1.63 1fafA4 LEU 17 HD13 -0.12 -0.04 -0.07 -0.04 0.93 0.66 1fafA4 LEU 17 HD23 -0.03 -0.05 -0.19 -0.04 0.89 0.59 1fafA4 LYS 18 H 0.02 0.28 -0.44 -0.55 8.42 7.73 1fafA4 LYS 18 HA 0.02 0.01 0.23 -0.75 4.32 3.82 1fafA4 LYS 18 HB2 -0.01 0.05 -0.57 -0.04 1.87 1.31 1fafA4 LYS 18 HB3 0.00 -0.04 0.17 -0.04 1.79 1.88 1fafA4 LYS 18 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1fafA4 LYS 18 HG3 0.00 0.00 0.04 -0.04 1.46 1.46 1fafA4 LYS 18 HD2 -0.01 0.08 -0.08 -0.04 1.69 1.64 1fafA4 LYS 18 HD3 -0.02 0.02 -0.13 -0.04 1.68 1.51 1fafA4 LYS 18 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1fafA4 LYS 18 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1fafA4 LEU 19 H 0.07 0.18 -0.71 -0.55 8.37 7.36 1fafA4 LEU 19 HA 0.07 0.17 0.83 -0.75 4.35 4.66 1fafA4 LEU 19 HB2 0.07 0.15 -0.11 -0.04 1.64 1.71 1fafA4 LEU 19 HB3 0.15 -0.08 0.06 -0.04 1.64 1.74 1fafA4 LEU 19 HG 0.10 0.02 -0.09 -0.04 1.64 1.63 1fafA4 LEU 19 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 1fafA4 LEU 19 HD23 0.23 0.05 -0.18 -0.04 0.89 0.94 1fafA4 PRO 20 HA 0.06 0.09 0.28 -0.51 4.44 4.36 1fafA4 PRO 20 HB2 0.07 -0.17 0.00 -0.04 2.28 2.15 1fafA4 PRO 20 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 1fafA4 PRO 20 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 1fafA4 PRO 20 HG3 0.04 0.10 0.02 -0.04 2.03 2.15 1fafA4 PRO 20 HD2 0.07 0.06 0.16 -0.04 3.68 3.92 1fafA4 PRO 20 HD3 0.05 0.43 0.08 -0.04 3.65 4.17 1fafA4 ARG 21 H 0.05 0.18 0.15 -0.55 8.46 8.28 1fafA4 ARG 21 HA 0.16 0.19 0.60 -0.75 4.34 4.54 1fafA4 ARG 21 HB2 -0.02 -0.00 0.06 -0.04 1.90 1.90 1fafA4 ARG 21 HB3 -0.09 0.04 0.12 -0.04 1.80 1.83 1fafA4 ARG 21 HG2 -0.20 0.02 0.04 -0.04 1.67 1.48 1fafA4 ARG 21 HG3 -0.06 0.06 -0.02 -0.04 1.67 1.61 1fafA4 ARG 21 HD2 -0.06 0.05 0.01 -0.04 3.22 3.19 1fafA4 ARG 21 HD3 -0.02 -0.07 0.05 -0.04 3.22 3.15 1fafA4 GLN 22 H 0.08 0.01 -0.26 -0.55 8.47 7.75 1fafA4 GLN 22 HA 0.07 0.17 0.51 -0.75 4.36 4.36 1fafA4 GLN 22 HB2 0.05 -0.03 0.06 -0.04 2.15 2.18 1fafA4 GLN 22 HB3 0.06 0.01 -0.02 -0.04 2.02 2.02 1fafA4 GLN 22 HG2 0.05 0.04 0.08 -0.04 2.40 2.53 1fafA4 GLN 22 HG3 0.04 0.00 0.00 -0.04 2.39 2.39 1fafA4 GLN 22 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 1fafA4 GLN 22 HE22 0.03 0.01 -0.04 -0.04 7.69 7.65 1fafA4 LEU 23 H 0.14 0.10 -0.34 -0.55 8.37 7.72 1fafA4 LEU 23 HA 0.11 0.28 0.75 -0.75 4.35 4.73 1fafA4 LEU 23 HB2 0.07 -0.02 0.10 -0.04 1.64 1.76 1fafA4 LEU 23 HB3 0.07 0.00 -0.07 -0.04 1.64 1.61 1fafA4 LEU 23 HG 0.07 0.02 -0.03 -0.04 1.64 1.66 1fafA4 LEU 23 HD13 0.12 0.05 -0.14 -0.04 0.93 0.91 1fafA4 LEU 23 HD23 0.10 -0.01 -0.22 -0.04 0.89 0.72 1fafA4 TRP 24 H 0.32 0.11 -0.66 -0.55 7.97 7.18 1fafA4 TRP 24 HA 0.12 -0.03 0.31 -0.75 4.62 4.26 1fafA4 TRP 24 HB2 0.04 0.00 0.11 -0.04 3.23 3.35 1fafA4 TRP 24 HB3 0.05 0.16 0.10 -0.04 3.23 3.50 1fafA4 TRP 24 HD1 0.06 0.03 -0.08 -0.04 7.22 7.19 1fafA4 TRP 24 HE1 0.06 0.00 -0.09 -0.04 10.20 10.13 1fafA4 TRP 24 HE3 0.03 0.07 -0.05 -0.04 7.59 7.59 1fafA4 TRP 24 HZ2 -0.42 -0.01 -0.06 -0.04 7.44 6.91 1fafA4 TRP 24 HZ3 -0.17 0.02 -0.05 -0.04 7.13 6.89 1fafA4 TRP 24 HH2 -1.23 -0.03 -0.02 -0.04 7.19 5.86 1fafA4 GLY 25 H -0.13 0.05 0.20 -0.55 8.43 8.00 1fafA4 GLY 25 HA2 -0.22 0.02 0.29 -0.51 4.01 3.59 1fafA4 GLY 25 HA3 -0.01 0.23 0.59 -0.51 4.01 4.31 1fafA4 ASP 26 H 0.02 0.44 0.16 -0.55 8.40 8.48 1fafA4 ASP 26 HA 0.04 0.17 0.63 -0.75 4.63 4.71 1fafA4 ASP 26 HB2 0.04 0.18 0.17 -0.04 2.71 3.06 1fafA4 ASP 26 HB3 0.04 -0.12 0.29 -0.04 2.70 2.87 1fafA4 PHE 27 H 0.13 0.53 0.24 -0.55 8.34 8.69 1fafA4 PHE 27 HA 0.02 0.02 0.29 -0.75 4.62 4.20 1fafA4 PHE 27 HB2 -0.11 0.14 0.13 -0.04 3.15 3.26 1fafA4 PHE 27 HB3 -0.05 0.00 0.07 -0.04 3.06 3.05 1fafA4 PHE 27 HD2 -0.06 -0.00 -0.02 -0.04 7.28 7.16 1fafA4 PHE 27 HE2 -0.16 0.02 -0.02 -0.04 7.38 7.18 1fafA4 PHE 27 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1fafA4 GLY 28 H 0.06 0.11 -0.31 -0.55 8.43 7.74 1fafA4 GLY 28 HA2 -0.16 0.09 0.38 -0.51 4.01 3.81 1fafA4 GLY 28 HA3 -0.03 0.07 0.26 -0.51 4.01 3.79 1fafA4 ARG 29 H -0.00 0.23 -0.17 -0.55 8.46 7.97 1fafA4 ARG 29 HA -0.03 0.12 0.56 -0.75 4.34 4.24 1fafA4 ARG 29 HB2 0.02 0.01 0.19 -0.04 1.90 2.09 1fafA4 ARG 29 HB3 0.03 0.04 -0.03 -0.04 1.80 1.80 1fafA4 ARG 29 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 1fafA4 ARG 29 HG3 0.02 -0.00 0.03 -0.04 1.67 1.67 1fafA4 ARG 29 HD2 0.02 0.02 -0.03 -0.04 3.22 3.20 1fafA4 ARG 29 HD3 0.01 0.02 0.00 -0.04 3.22 3.21 1fafA4 MET 30 H 0.04 0.51 0.03 -0.55 8.47 8.50 1fafA4 MET 30 HA 0.03 0.11 0.38 -0.75 4.52 4.29 1fafA4 MET 30 HB2 0.34 0.02 -0.04 -0.04 2.15 2.43 1fafA4 MET 30 HB3 0.17 -0.01 0.01 -0.04 2.03 2.16 1fafA4 MET 30 HG2 0.16 0.16 -0.13 -0.04 2.63 2.78 1fafA4 MET 30 HG3 0.40 0.08 0.06 -0.04 2.56 3.05 1fafA4 MET 30 HE3 -0.19 0.02 -0.15 -0.04 2.10 1.74 1fafA4 GLN 31 H -0.12 0.59 -0.16 -0.55 8.47 8.23 1fafA4 GLN 31 HA -0.54 0.01 0.43 -0.75 4.36 3.51 1fafA4 GLN 31 HB2 -0.64 0.00 0.12 -0.04 2.15 1.59 1fafA4 GLN 31 HB3 -0.40 0.10 0.10 -0.04 2.02 1.77 1fafA4 GLN 31 HG2 -0.17 -0.04 -0.12 -0.04 2.40 2.03 1fafA4 GLN 31 HG3 -0.09 -0.02 0.03 -0.04 2.39 2.26 1fafA4 GLN 31 HE21 -0.12 0.00 -0.12 -0.04 6.97 6.70 1fafA4 GLN 31 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 1fafA4 GLN 32 H -0.14 0.30 -0.42 -0.55 8.47 7.66 1fafA4 GLN 32 HA -0.08 -0.00 0.43 -0.75 4.36 3.95 1fafA4 GLN 32 HB2 -0.06 0.15 0.29 -0.04 2.15 2.49 1fafA4 GLN 32 HB3 -0.05 -0.06 0.06 -0.04 2.02 1.93 1fafA4 GLN 32 HG2 -0.08 -0.09 0.10 -0.04 2.40 2.29 1fafA4 GLN 32 HG3 -0.06 0.10 0.12 -0.04 2.39 2.51 1fafA4 GLN 32 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.90 1fafA4 GLN 32 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 1fafA4 ALA 33 H -0.09 0.40 -0.34 -0.55 8.40 7.82 1fafA4 ALA 33 HA -0.06 0.05 0.60 -0.75 4.34 4.17 1fafA4 ALA 33 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 1fafA4 TYR 34 H -0.19 0.75 0.08 -0.55 8.29 8.38 1fafA4 TYR 34 HA -0.31 0.03 0.37 -0.75 4.56 3.90 1fafA4 TYR 34 HB2 -1.19 0.01 0.09 -0.04 3.06 1.92 1fafA4 TYR 34 HB3 -0.80 0.08 0.18 -0.04 2.98 2.39 1fafA4 TYR 34 HD2 -0.60 0.02 -0.26 -0.04 7.15 6.27 1fafA4 TYR 34 HE2 0.03 0.04 -0.16 -0.04 6.85 6.71 1fafA4 LYS 35 H -0.06 0.52 -0.27 -0.55 8.42 8.06 1fafA4 LYS 35 HA 0.02 0.04 0.53 -0.75 4.32 4.15 1fafA4 LYS 35 HB2 -0.03 0.19 0.13 -0.04 1.87 2.11 1fafA4 LYS 35 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 1fafA4 LYS 35 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 1fafA4 LYS 35 HG3 0.10 -0.03 -0.00 -0.04 1.46 1.48 1fafA4 LYS 35 HD2 -0.04 0.14 -0.01 -0.04 1.69 1.74 1fafA4 LYS 35 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 1fafA4 LYS 35 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1fafA4 LYS 35 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1fafA4 GLN 36 H -0.07 0.34 -0.25 -0.55 8.47 7.94 1fafA4 GLN 36 HA -0.04 -0.00 0.44 -0.75 4.36 4.00 1fafA4 GLN 36 HB2 -0.06 0.12 0.37 -0.04 2.15 2.54 1fafA4 GLN 36 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 1fafA4 GLN 36 HG2 -0.03 -0.08 0.10 -0.04 2.40 2.35 1fafA4 GLN 36 HG3 -0.04 0.11 0.13 -0.04 2.39 2.55 1fafA4 GLN 36 HE21 -0.03 0.00 0.00 -0.04 6.97 6.91 1fafA4 GLN 36 HE22 -0.02 -0.04 -0.01 -0.04 7.69 7.58 1fafA4 GLN 37 H -0.12 0.66 -0.23 -0.55 8.47 8.23 1fafA4 GLN 37 HA -0.07 0.07 0.66 -0.75 4.36 4.26 1fafA4 GLN 37 HB2 -0.20 0.03 0.04 -0.04 2.15 1.98 1fafA4 GLN 37 HB3 -0.11 -0.06 0.11 -0.04 2.02 1.92 1fafA4 GLN 37 HG2 -0.09 0.11 0.06 -0.04 2.40 2.44 1fafA4 GLN 37 HG3 -0.08 0.15 0.13 -0.04 2.39 2.55 1fafA4 GLN 37 HE21 -0.05 0.09 0.07 -0.04 6.97 7.03 1fafA4 GLN 37 HE22 -0.03 -0.09 -0.02 -0.04 7.69 7.51 1fafA4 SER 38 H -0.17 0.27 -0.36 -0.55 8.46 7.65 1fafA4 SER 38 HA -0.17 -0.00 0.43 -0.75 4.49 4.00 1fafA4 SER 38 HB2 -0.09 0.06 0.30 -0.04 3.95 4.18 1fafA4 SER 38 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.80 1fafA4 LEU 39 H -0.05 0.38 -0.42 -0.55 8.37 7.73 1fafA4 LEU 39 HA 0.01 0.04 0.49 -0.75 4.35 4.14 1fafA4 LEU 39 HB2 -0.03 0.19 0.12 -0.04 1.64 1.88 1fafA4 LEU 39 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 1fafA4 LEU 39 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 1fafA4 LEU 39 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 1fafA4 LEU 39 HD23 -0.04 -0.02 0.03 -0.04 0.89 0.82 1fafA4 LEU 40 H -0.03 0.24 -0.30 -0.55 8.37 7.73 1fafA4 LEU 40 HA 0.00 0.16 0.69 -0.75 4.35 4.45 1fafA4 LEU 40 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.70 1fafA4 LEU 40 HB3 -0.02 0.00 0.09 -0.04 1.64 1.67 1fafA4 LEU 40 HG -0.05 0.23 0.20 -0.04 1.64 1.99 1fafA4 LEU 40 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1fafA4 LEU 40 HD23 -0.03 0.01 0.05 -0.04 0.89 0.87 1fafA4 LEU 41 H -0.02 0.27 -0.35 -0.55 8.37 7.72 1fafA4 LEU 41 HA -0.01 0.01 0.68 -0.75 4.35 4.27 1fafA4 LEU 41 HB2 -0.08 0.08 0.09 -0.04 1.64 1.70 1fafA4 LEU 41 HB3 -0.06 -0.18 0.14 -0.04 1.64 1.49 1fafA4 LEU 41 HG -0.07 0.32 0.02 -0.04 1.64 1.86 1fafA4 LEU 41 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.54 1fafA4 LEU 41 HD23 -0.04 -0.04 -0.04 -0.04 0.89 0.73 1fafA4 HIS 42 H 0.10 0.18 -0.64 -0.55 8.41 7.51 1fafA4 HIS 42 HA 0.01 0.17 0.66 -0.75 4.63 4.72 1fafA4 HIS 42 HB2 -0.01 0.23 0.12 -0.04 3.26 3.56 1fafA4 HIS 42 HB3 -0.00 -0.07 0.10 -0.04 3.20 3.18 1fafA4 HIS 42 HD2 0.01 0.06 0.01 -0.04 6.97 7.01 1fafA4 HIS 42 HE1 0.02 0.00 -0.01 -0.04 7.75 7.71 1fafA4 PRO 43 HA 0.06 0.20 0.25 -0.51 4.44 4.44 1fafA4 PRO 43 HB2 0.05 0.04 0.02 -0.04 2.28 2.35 1fafA4 PRO 43 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 1fafA4 PRO 43 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 1fafA4 PRO 43 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 1fafA4 PRO 43 HD2 -0.74 0.09 0.22 -0.04 3.68 3.21 1fafA4 PRO 43 HD3 -0.09 0.22 0.14 -0.04 3.65 3.88 1fafA4 ASP 44 H 0.35 0.02 -0.96 -0.55 8.40 7.26 1fafA4 ASP 44 HA 0.06 0.16 0.69 -0.75 4.63 4.79 1fafA4 ASP 44 HB2 0.02 -0.05 0.01 -0.04 2.71 2.66 1fafA4 ASP 44 HB3 -0.06 0.07 -0.07 -0.04 2.70 2.60 1fafA4 LYS 45 H 0.08 0.43 -0.04 -0.55 8.42 8.34 1fafA4 LYS 45 HA 0.01 0.17 0.82 -0.75 4.32 4.57 1fafA4 LYS 45 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1fafA4 LYS 45 HB3 0.01 -0.02 0.23 -0.04 1.79 1.96 1fafA4 LYS 45 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 1fafA4 LYS 45 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.38 1fafA4 LYS 45 HD2 -0.04 -0.07 -0.38 -0.04 1.69 1.16 1fafA4 LYS 45 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1fafA4 LYS 45 HE2 -0.17 -0.08 -0.00 -0.04 2.99 2.69 1fafA4 LYS 45 HE3 -0.06 0.13 0.09 -0.04 2.99 3.11 1fafA4 GLY 46 H 0.03 0.15 -0.62 -0.55 8.43 7.45 1fafA4 GLY 46 HA2 0.02 0.02 0.23 -0.51 4.01 3.77 1fafA4 GLY 46 HA3 0.01 0.04 0.38 -0.51 4.01 3.93 1fafA4 GLY 47 H 0.04 0.07 -0.33 -0.55 8.43 7.67 1fafA4 GLY 47 HA2 0.01 0.16 0.68 -0.51 4.01 4.35 1fafA4 GLY 47 HA3 0.02 0.13 0.07 -0.51 4.01 3.72 1fafA4 SER 48 H 0.00 0.15 0.13 -0.55 8.46 8.20 1fafA4 SER 48 HA 0.03 0.17 0.70 -0.75 4.49 4.64 1fafA4 SER 48 HB2 -0.00 0.07 0.15 -0.04 3.95 4.13 1fafA4 SER 48 HB3 0.01 -0.26 0.05 -0.04 3.93 3.69 1fafA4 HIS 49 H 0.10 0.17 0.20 -0.55 8.41 8.34 1fafA4 HIS 49 HA -0.04 0.25 0.66 -0.75 4.63 4.74 1fafA4 HIS 49 HB2 -0.02 0.09 0.12 -0.04 3.26 3.41 1fafA4 HIS 49 HB3 -0.01 -0.03 0.13 -0.04 3.20 3.24 1fafA4 HIS 49 HD2 -0.06 0.04 0.07 -0.04 6.97 6.97 1fafA4 HIS 49 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 1fafA4 ALA 50 H 0.05 0.09 0.08 -0.55 8.40 8.07 1fafA4 ALA 50 HA -0.08 0.12 0.42 -0.75 4.34 4.05 1fafA4 ALA 50 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1fafA4 LEU 51 H -0.03 0.03 -0.49 -0.55 8.37 7.33 1fafA4 LEU 51 HA -0.03 0.10 0.48 -0.75 4.35 4.14 1fafA4 LEU 51 HB2 -0.03 -0.01 0.07 -0.04 1.64 1.63 1fafA4 LEU 51 HB3 -0.04 0.11 -0.05 -0.04 1.64 1.62 1fafA4 LEU 51 HG -0.02 -0.01 -0.00 -0.04 1.64 1.57 1fafA4 LEU 51 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1fafA4 LEU 51 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1fafA4 MET 52 H -0.08 0.33 -0.10 -0.55 8.47 8.08 1fafA4 MET 52 HA -0.10 0.06 0.38 -0.75 4.52 4.10 1fafA4 MET 52 HB2 -0.10 0.25 0.28 -0.04 2.15 2.53 1fafA4 MET 52 HB3 -0.13 -0.04 0.01 -0.04 2.03 1.83 1fafA4 MET 52 HG2 -0.08 -0.08 -0.02 -0.04 2.63 2.41 1fafA4 MET 52 HG3 -0.10 0.10 -0.17 -0.04 2.56 2.36 1fafA4 MET 52 HE3 -0.10 -0.02 0.05 -0.04 2.10 1.99 1fafA4 GLN 53 H -0.17 0.41 -0.23 -0.55 8.47 7.93 1fafA4 GLN 53 HA -0.04 0.06 0.43 -0.75 4.36 4.06 1fafA4 GLN 53 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.05 1fafA4 GLN 53 HB3 -0.23 0.03 0.08 -0.04 2.02 1.86 1fafA4 GLN 53 HG2 -0.24 -0.00 0.03 -0.04 2.40 2.14 1fafA4 GLN 53 HG3 -0.12 0.05 0.02 -0.04 2.39 2.30 1fafA4 GLN 53 HE21 -0.04 -0.09 0.10 -0.04 6.97 6.90 1fafA4 GLN 53 HE22 -0.01 -0.03 -0.01 -0.04 7.69 7.60 1fafA4 GLU 54 H -0.04 0.27 -0.46 -0.55 8.60 7.83 1fafA4 GLU 54 HA 0.03 0.01 0.44 -0.75 4.29 4.01 1fafA4 GLU 54 HB2 -0.01 0.35 0.28 -0.04 2.09 2.67 1fafA4 GLU 54 HB3 0.01 0.05 0.15 -0.04 1.99 2.16 1fafA4 GLU 54 HG2 0.04 -0.07 -0.06 -0.04 2.34 2.20 1fafA4 GLU 54 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1fafA4 LEU 55 H 0.00 0.69 -0.03 -0.55 8.37 8.48 1fafA4 LEU 55 HA 0.13 -0.01 0.38 -0.75 4.35 4.10 1fafA4 LEU 55 HB2 -0.09 0.11 0.11 -0.04 1.64 1.72 1fafA4 LEU 55 HB3 -0.15 0.10 0.02 -0.04 1.64 1.57 1fafA4 LEU 55 HG -0.15 -0.07 -0.03 -0.04 1.64 1.35 1fafA4 LEU 55 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1fafA4 LEU 55 HD23 -0.56 0.04 -0.07 -0.04 0.89 0.26 1fafA4 ASN 56 H 0.12 0.39 -0.41 -0.55 8.53 8.08 1fafA4 ASN 56 HA 0.44 0.03 0.39 -0.75 4.76 4.87 1fafA4 ASN 56 HB2 0.11 0.15 0.14 -0.04 2.88 3.23 1fafA4 ASN 56 HB3 0.15 -0.04 0.00 -0.04 2.79 2.85 1fafA4 ASN 56 HD21 0.20 0.00 -0.02 -0.04 7.03 7.18 1fafA4 ASN 56 HD22 0.17 -0.03 0.01 -0.04 7.74 7.84 1fafA4 SER 57 H 0.14 0.43 -0.35 -0.55 8.46 8.13 1fafA4 SER 57 HA 0.10 0.06 0.60 -0.75 4.49 4.49 1fafA4 SER 57 HB2 0.06 0.05 0.12 -0.04 3.95 4.15 1fafA4 SER 57 HB3 0.08 0.15 0.19 -0.04 3.93 4.30 1fafA4 LEU 58 H 0.20 0.51 -0.04 -0.55 8.37 8.49 1fafA4 LEU 58 HA 0.17 0.04 0.60 -0.75 4.35 4.41 1fafA4 LEU 58 HB2 0.22 0.11 0.11 -0.04 1.64 2.04 1fafA4 LEU 58 HB3 0.23 -0.03 -0.03 -0.04 1.64 1.76 1fafA4 LEU 58 HG 0.10 -0.02 -0.08 -0.04 1.64 1.60 1fafA4 LEU 58 HD13 0.08 0.02 -0.13 -0.04 0.93 0.86 1fafA4 LEU 58 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 1fafA4 TRP 59 H 0.48 0.64 -0.06 -0.55 7.97 8.49 1fafA4 TRP 59 HA 0.46 0.05 0.57 -0.75 4.62 4.94 1fafA4 TRP 59 HB2 0.49 -0.01 0.07 -0.04 3.23 3.74 1fafA4 TRP 59 HB3 0.35 0.12 0.08 -0.04 3.23 3.73 1fafA4 TRP 59 HD1 -0.47 0.03 -0.12 -0.04 7.22 6.63 1fafA4 TRP 59 HE1 -0.44 0.01 -0.03 -0.04 10.20 9.70 1fafA4 TRP 59 HE3 0.57 0.02 -0.04 -0.04 7.59 8.10 1fafA4 TRP 59 HZ2 -0.10 0.01 -0.00 -0.04 7.44 7.31 1fafA4 TRP 59 HZ3 0.30 -0.03 -0.11 -0.04 7.13 7.25 1fafA4 TRP 59 HH2 -0.01 -0.04 -0.06 -0.04 7.19 7.04 1fafA4 GLY 60 H 0.23 0.15 -0.57 -0.55 8.43 7.69 1fafA4 GLY 60 HA2 -0.09 0.09 0.53 -0.51 4.01 4.03 1fafA4 GLY 60 HA3 0.05 0.17 0.34 -0.51 4.01 4.06 1fafA4 THR 61 H 0.07 0.37 0.01 -0.55 8.28 8.18 1fafA4 THR 61 HA 0.00 0.08 0.41 -0.75 4.39 4.13 1fafA4 THR 61 HB 0.07 0.10 0.17 -0.04 4.32 4.61 1fafA4 THR 61 HG23 0.11 -0.05 -0.08 -0.04 1.22 1.17 1fafA4 PHE 62 H 0.20 0.23 -0.33 -0.55 8.34 7.89 1fafA4 PHE 62 HA 0.03 0.01 0.31 -0.75 4.62 4.22 1fafA4 PHE 62 HB2 0.16 0.15 0.19 -0.04 3.15 3.61 1fafA4 PHE 62 HB3 -0.07 -0.05 0.07 -0.04 3.06 2.98 1fafA4 PHE 62 HD2 0.24 -0.01 0.01 -0.04 7.28 7.48 1fafA4 PHE 62 HE2 0.03 0.00 -0.09 -0.04 7.38 7.29 1fafA4 PHE 62 HZ -1.06 -0.05 -0.11 -0.04 7.32 6.06 1fafA4 LYS 63 H -0.36 0.33 -0.59 -0.55 8.42 7.25 1fafA4 LYS 63 HA -0.93 -0.08 0.42 -0.75 4.32 2.97 1fafA4 LYS 63 HB2 -0.67 0.50 0.38 -0.04 1.87 2.04 1fafA4 LYS 63 HB3 -0.38 -0.00 0.06 -0.04 1.79 1.43 1fafA4 LYS 63 HG2 -0.53 -0.12 0.07 -0.04 1.46 0.84 1fafA4 LYS 63 HG3 -1.37 -0.03 0.10 -0.04 1.46 0.11 1fafA4 LYS 63 HD2 -0.22 -0.04 0.01 -0.04 1.69 1.41 1fafA4 LYS 63 HD3 -0.17 -0.05 0.01 -0.04 1.68 1.43 1fafA4 LYS 63 HE2 -1.22 0.18 -0.05 -0.04 2.99 1.87 1fafA4 LYS 63 HE3 -0.31 -0.01 0.08 -0.04 2.99 2.71 1fafA4 THR 64 H -0.17 0.53 -0.21 -0.55 8.28 7.88 1fafA4 THR 64 HA -0.14 -0.03 0.38 -0.75 4.39 3.85 1fafA4 THR 64 HB -0.04 0.17 0.18 -0.04 4.32 4.59 1fafA4 THR 64 HG23 -0.05 -0.03 0.02 -0.04 1.22 1.12 1fafA4 GLU 65 H -0.10 0.46 -0.38 -0.55 8.60 8.04 1fafA4 GLU 65 HA -0.04 0.06 0.63 -0.75 4.29 4.18 1fafA4 GLU 65 HB2 0.09 0.11 0.08 -0.04 2.09 2.32 1fafA4 GLU 65 HB3 0.05 -0.06 0.07 -0.04 1.99 2.00 1fafA4 GLU 65 HG2 0.03 0.02 -0.00 -0.04 2.34 2.35 1fafA4 GLU 65 HG3 0.14 -0.05 0.01 -0.04 2.34 2.41 1fafA4 VAL 66 H -0.37 0.37 0.06 -0.55 8.24 7.75 1fafA4 VAL 66 HA -0.42 0.02 0.44 -0.75 4.13 3.41 1fafA4 VAL 66 HB -0.79 0.06 0.30 -0.04 2.12 1.64 1fafA4 VAL 66 HG13 -1.23 -0.02 -0.08 -0.04 0.97 -0.40 1fafA4 VAL 66 HG23 -1.46 0.08 -0.15 -0.04 0.95 -0.62 1fafA4 TYR 67 H -0.27 0.70 0.05 -0.55 8.29 8.22 1fafA4 TYR 67 HA -0.37 -0.00 0.36 -0.75 4.56 3.79 1fafA4 TYR 67 HB2 -0.27 0.03 0.10 -0.04 3.06 2.88 1fafA4 TYR 67 HB3 -0.19 0.07 -0.01 -0.04 2.98 2.81 1fafA4 TYR 67 HD2 -0.16 0.00 -0.06 -0.04 7.15 6.90 1fafA4 TYR 67 HE2 -0.07 -0.01 -0.00 -0.04 6.85 6.73 1fafA4 ASN 68 H -0.09 0.21 -0.68 -0.55 8.53 7.42 1fafA4 ASN 68 HA -0.06 0.10 0.70 -0.75 4.76 4.75 1fafA4 ASN 68 HB2 -0.04 0.15 0.16 -0.04 2.88 3.11 1fafA4 ASN 68 HB3 -0.03 -0.08 0.06 -0.04 2.79 2.70 1fafA4 ASN 68 HD21 -0.01 0.22 0.08 -0.04 7.03 7.28 1fafA4 ASN 68 HD22 0.00 -0.05 0.01 -0.04 7.74 7.66 1fafA4 LEU 69 H -0.16 0.45 0.02 -0.55 8.37 8.13 1fafA4 LEU 69 HA -0.05 -0.00 0.47 -0.75 4.35 4.01 1fafA4 LEU 69 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.61 1fafA4 LEU 69 HB3 -0.14 0.07 0.18 -0.04 1.64 1.70 1fafA4 LEU 69 HG -0.25 0.16 0.13 -0.04 1.64 1.64 1fafA4 LEU 69 HD13 -0.09 0.01 -0.22 -0.04 0.93 0.60 1fafA4 LEU 69 HD23 -0.27 -0.04 0.05 -0.04 0.89 0.59 1fafA4 ARG 70 H -0.20 0.31 -0.34 -0.55 8.46 7.67 1fafA4 ARG 70 HA -0.09 0.11 0.52 -0.75 4.34 4.12 1fafA4 ARG 70 HB2 -0.24 0.09 0.03 -0.04 1.90 1.74 1fafA4 ARG 70 HB3 -0.13 -0.04 0.16 -0.04 1.80 1.74 1fafA4 ARG 70 HG2 -0.13 -0.01 0.02 -0.04 1.67 1.51 1fafA4 ARG 70 HG3 -0.30 0.10 0.04 -0.04 1.67 1.46 1fafA4 ARG 70 HD2 -0.09 0.01 0.05 -0.04 3.22 3.14 1fafA4 ARG 70 HD3 -0.04 -0.12 0.03 -0.04 3.22 3.05 1fafA4 MET 71 H -0.09 0.30 -0.72 -0.55 8.47 7.41 1fafA4 MET 71 HA -0.06 0.13 0.93 -0.75 4.52 4.77 1fafA4 MET 71 HB2 -0.05 0.01 0.16 -0.04 2.15 2.23 1fafA4 MET 71 HB3 -0.04 -0.08 0.06 -0.04 2.03 1.92 1fafA4 MET 71 HG2 -0.10 -0.01 -0.09 -0.04 2.63 2.38 1fafA4 MET 71 HG3 -0.15 -0.03 -0.17 -0.04 2.56 2.17 1fafA4 MET 71 HE3 -0.06 -0.02 -0.00 -0.04 2.10 1.98 1fafA4 ASN 72 H -0.04 0.76 0.29 -0.55 8.53 8.99 1fafA4 ASN 72 HA -0.01 -0.07 0.46 -0.75 4.76 4.39 1fafA4 ASN 72 HB2 -0.01 0.07 0.03 -0.04 2.88 2.92 1fafA4 ASN 72 HB3 0.00 -0.12 0.02 -0.04 2.79 2.65 1fafA4 ASN 72 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.92 1fafA4 ASN 72 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1fafA4 LEU 73 H -0.00 -0.06 0.18 -0.55 8.37 7.95 1fafA4 LEU 73 HA 0.00 0.28 0.95 -0.75 4.35 4.83 1fafA4 LEU 73 HB2 -0.00 -0.06 0.17 -0.04 1.64 1.71 1fafA4 LEU 73 HB3 0.01 0.08 0.12 -0.04 1.64 1.81 1fafA4 LEU 73 HG 0.00 0.03 0.06 -0.04 1.64 1.69 1fafA4 LEU 73 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.82 1fafA4 LEU 73 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1fafA4 GLY 74 H 0.01 -0.01 0.17 -0.55 8.43 8.06 1fafA4 GLY 74 HA2 0.02 -0.07 0.40 -0.51 4.01 3.85 1fafA4 GLY 74 HA3 0.03 0.23 0.65 -0.51 4.01 4.40 1fafA4 GLY 75 H 0.03 0.10 0.19 -0.55 8.43 8.20 1fafA4 GLY 75 HA2 0.03 0.08 0.31 -0.51 4.01 3.92 1fafA4 GLY 75 HA3 0.02 0.15 0.60 -0.51 4.01 4.27 1fafA4 THR 76 H 0.03 -0.03 0.14 -0.55 8.28 7.87 1fafA4 THR 76 HA 0.05 0.06 0.46 -0.75 4.39 4.21 1fafA4 THR 76 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1fafA4 THR 76 HG23 0.02 -0.00 0.05 -0.04 1.22 1.25 1fafA4 GLY 77 H 0.08 0.16 0.13 -0.55 8.43 8.26 1fafA4 GLY 77 HA2 0.03 0.03 0.37 -0.51 4.01 3.93 1fafA4 GLY 77 HA3 0.10 0.12 0.40 -0.51 4.01 4.11 1fafA4 PHE 78 H 0.29 0.15 0.16 -0.55 8.34 8.39 1fafA4 PHE 78 HA 0.00 0.09 0.62 -0.75 4.62 4.58 1fafA4 PHE 78 HB2 0.00 -0.01 0.17 -0.04 3.15 3.27 1fafA4 PHE 78 HB3 0.00 0.08 -0.03 -0.04 3.06 3.08 1fafA4 PHE 78 HD2 0.00 0.01 -0.00 -0.04 7.28 7.25 1fafA4 PHE 78 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1fafA4 PHE 78 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1fafA4 GLN 79 H -0.02 0.14 0.11 -0.55 8.47 8.15 1fafA4 GLN 79 HA 0.04 0.18 0.45 -0.75 4.36 4.27 1fafA4 GLN 79 HB2 -0.02 0.05 0.07 -0.04 2.15 2.20 1fafA4 GLN 79 HB3 -0.00 0.00 0.10 -0.04 2.02 2.09 1fafA4 GLN 79 HG2 0.01 0.00 0.05 -0.04 2.40 2.42 1fafA4 GLN 79 HG3 0.01 0.02 0.02 -0.04 2.39 2.40 1fafA4 GLN 79 HE21 0.00 -0.00 0.03 -0.04 6.97 6.95 1fafA4 GLN 79 HE22 -0.01 0.00 0.02 -0.04 7.69 7.66