============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 7 0.900 10.550 10.557 5.833 -99.200 -91.000 TRP 9 1.040 4.264 1.338 7.146 -99.200 -91.000 TRP6 9 1.020 2.292 2.720 7.006 -99.200 -91.000 PHE 10 1.000 2.104 8.603 4.914 -99.200 -91.000 PHE 11 1.000 7.480 4.337 0.024 -99.200 -91.000 HIS 28 0.900 12.892 -12.671 -5.090 -99.200 -91.000 PHE 32 1.000 4.311 -2.147 3.768 -99.200 -91.000 PHE 44 1.000 -4.702 7.949 3.695 -99.200 -91.000 PHE 50 1.000 -0.373 -11.855 -4.891 -99.200 -91.000 HIS 56 0.900 -4.958 0.370 -5.534 -99.200 -91.000 PHE 57 1.000 -5.224 -6.089 -1.789 -99.200 -91.000 TYR 67 0.840 -8.525 5.880 6.786 -99.200 -91.000 PHE 68 1.000 -14.542 -0.074 4.464 -99.200 -91.000 TRP 70 1.040 -11.463 -6.762 0.849 -99.200 -91.000 TRP6 70 1.020 -9.717 -8.366 1.284 -99.200 -91.000 PHE 74 1.000 -8.076 -2.055 8.958 -99.200 -91.000 TYR 83 0.840 -7.649 -7.537 9.276 -99.200 -91.000 HIS 84 0.900 -3.192 -6.173 5.595 -99.200 -91.000 PHE 96 1.000 6.158 -12.992 2.965 -99.200 -91.000 TYR 109 0.840 29.746 -1.273 10.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fhsA9 GLY 1 HA2 -0.01 -0.10 0.18 -0.51 4.01 3.58 1fhsA9 GLY 1 HA3 -0.01 -0.04 0.14 -0.51 4.01 3.59 1fhsA9 ILE 2 H -0.00 0.15 -0.01 -0.55 8.25 7.84 1fhsA9 ILE 2 HA -0.00 0.00 0.36 -0.75 4.18 3.78 1fhsA9 ILE 2 HB -0.00 0.26 -0.07 -0.04 1.89 2.04 1fhsA9 ILE 2 HG12 -0.01 0.18 -0.19 -0.04 1.49 1.43 1fhsA9 ILE 2 HG13 -0.00 -0.01 0.04 -0.04 1.21 1.19 1fhsA9 ILE 2 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1fhsA9 ILE 2 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.78 1fhsA9 GLU 3 H -0.00 0.19 0.02 -0.55 8.60 8.27 1fhsA9 GLU 3 HA 0.01 -0.07 0.31 -0.75 4.29 3.80 1fhsA9 GLU 3 HB2 0.01 -0.03 -0.08 -0.04 2.09 1.95 1fhsA9 GLU 3 HB3 0.01 0.25 0.12 -0.04 1.99 2.33 1fhsA9 GLU 3 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1fhsA9 GLU 3 HG3 -0.02 -0.12 -0.09 -0.04 2.34 2.06 1fhsA9 MET 4 H 0.03 0.08 0.15 -0.55 8.47 8.18 1fhsA9 MET 4 HA -0.02 0.13 0.90 -0.75 4.52 4.78 1fhsA9 MET 4 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 1fhsA9 MET 4 HB3 0.03 -0.03 0.20 -0.04 2.03 2.20 1fhsA9 MET 4 HG2 0.01 -0.04 0.01 -0.04 2.63 2.57 1fhsA9 MET 4 HG3 0.01 0.01 -0.19 -0.04 2.56 2.35 1fhsA9 MET 4 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1fhsA9 LYS 5 H -0.06 0.16 0.10 -0.55 8.42 8.07 1fhsA9 LYS 5 HA -0.14 0.01 0.39 -0.75 4.32 3.82 1fhsA9 LYS 5 HB2 -0.08 -0.08 -0.08 -0.04 1.87 1.59 1fhsA9 LYS 5 HB3 -0.12 0.23 0.08 -0.04 1.79 1.94 1fhsA9 LYS 5 HG2 -0.44 0.10 -0.19 -0.04 1.46 0.89 1fhsA9 LYS 5 HG3 -0.17 -0.03 -0.00 -0.04 1.46 1.22 1fhsA9 LYS 5 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 1fhsA9 LYS 5 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1fhsA9 LYS 5 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 1fhsA9 LYS 5 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1fhsA9 PRO 6 HA -0.14 0.02 0.28 -0.51 4.44 4.09 1fhsA9 PRO 6 HB2 -0.15 -0.03 0.08 -0.04 2.28 2.15 1fhsA9 PRO 6 HB3 -0.09 0.05 0.02 -0.04 2.02 1.96 1fhsA9 PRO 6 HG2 -0.08 0.00 0.07 -0.04 2.03 1.98 1fhsA9 PRO 6 HG3 -0.07 0.10 0.04 -0.04 2.03 2.06 1fhsA9 PRO 6 HD2 -0.14 0.06 0.18 -0.04 3.68 3.74 1fhsA9 PRO 6 HD3 -0.10 0.10 0.14 -0.04 3.65 3.74 1fhsA9 HIS 7 H -0.07 0.13 0.16 -0.55 8.41 8.08 1fhsA9 HIS 7 HA -0.17 0.17 1.04 -0.75 4.63 4.91 1fhsA9 HIS 7 HB2 -0.19 -0.03 0.27 -0.04 3.26 3.27 1fhsA9 HIS 7 HB3 -0.27 0.05 0.13 -0.04 3.20 3.06 1fhsA9 HIS 7 HD2 -0.09 -0.14 0.07 -0.04 6.97 6.78 1fhsA9 HIS 7 HE1 -0.05 -0.12 0.03 -0.04 7.75 7.56 1fhsA9 PRO 8 HA -0.05 0.14 0.38 -0.51 4.44 4.40 1fhsA9 PRO 8 HB2 -0.23 -0.13 0.21 -0.04 2.28 2.10 1fhsA9 PRO 8 HB3 -0.11 0.07 0.08 -0.04 2.02 2.02 1fhsA9 PRO 8 HG2 -0.73 -0.10 0.11 -0.04 2.03 1.27 1fhsA9 PRO 8 HG3 -0.34 0.07 0.07 -0.04 2.03 1.78 1fhsA9 PRO 8 HD2 -0.26 0.08 0.22 -0.04 3.68 3.69 1fhsA9 PRO 8 HD3 -0.23 0.38 -0.13 -0.04 3.65 3.64 1fhsA9 TRP 9 H -0.52 0.10 0.11 -0.55 7.97 7.11 1fhsA9 TRP 9 HA 0.09 0.31 0.54 -0.75 4.62 4.81 1fhsA9 TRP 9 HB2 -0.73 -0.05 0.10 -0.04 3.23 2.52 1fhsA9 TRP 9 HB3 -0.52 0.10 0.03 -0.04 3.23 2.80 1fhsA9 TRP 9 HD1 0.29 0.08 0.03 -0.04 7.22 7.58 1fhsA9 TRP 9 HE1 0.10 0.02 0.00 -0.04 10.20 10.29 1fhsA9 TRP 9 HE3 0.27 -0.05 -0.29 -0.04 7.59 7.47 1fhsA9 TRP 9 HZ2 -0.05 -0.04 -0.06 -0.04 7.44 7.25 1fhsA9 TRP 9 HZ3 0.15 -0.00 -0.05 -0.04 7.13 7.19 1fhsA9 TRP 9 HH2 -0.18 -0.16 -0.11 -0.04 7.19 6.70 1fhsA9 PHE 10 H -0.29 0.06 -0.55 -0.55 8.34 7.01 1fhsA9 PHE 10 HA 0.19 0.11 0.77 -0.75 4.62 4.94 1fhsA9 PHE 10 HB2 -0.74 -0.07 0.04 -0.04 3.15 2.34 1fhsA9 PHE 10 HB3 -0.31 0.04 0.10 -0.04 3.06 2.85 1fhsA9 PHE 10 HD2 0.06 0.02 0.01 -0.04 7.28 7.34 1fhsA9 PHE 10 HE2 0.16 -0.02 -0.04 -0.04 7.38 7.44 1fhsA9 PHE 10 HZ 0.21 -0.02 -0.03 -0.04 7.32 7.44 1fhsA9 PHE 11 H 0.29 0.39 0.31 -0.55 8.34 8.78 1fhsA9 PHE 11 HA -0.20 0.16 1.06 -0.75 4.62 4.88 1fhsA9 PHE 11 HB2 -0.04 -0.04 0.04 -0.04 3.15 3.07 1fhsA9 PHE 11 HB3 -0.08 -0.04 -0.03 -0.04 3.06 2.87 1fhsA9 PHE 11 HD2 -0.01 0.02 -0.17 -0.04 7.28 7.08 1fhsA9 PHE 11 HE2 -0.06 -0.01 0.01 -0.04 7.38 7.28 1fhsA9 PHE 11 HZ -0.04 0.06 0.03 -0.04 7.32 7.33 1fhsA9 GLY 12 H -0.28 0.17 0.07 -0.55 8.43 7.84 1fhsA9 GLY 12 HA2 -0.39 0.06 0.37 -0.51 4.01 3.54 1fhsA9 GLY 12 HA3 -0.19 0.02 0.38 -0.51 4.01 3.70 1fhsA9 LYS 13 H -0.07 0.09 0.10 -0.55 8.42 7.98 1fhsA9 LYS 13 HA -0.03 0.43 0.58 -0.75 4.32 4.55 1fhsA9 LYS 13 HB2 -0.02 -0.12 -0.02 -0.04 1.87 1.67 1fhsA9 LYS 13 HB3 -0.03 0.37 0.10 -0.04 1.79 2.19 1fhsA9 LYS 13 HG2 -0.03 -0.05 0.15 -0.04 1.46 1.50 1fhsA9 LYS 13 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.45 1fhsA9 LYS 13 HD2 -0.05 -0.09 0.16 -0.04 1.69 1.68 1fhsA9 LYS 13 HD3 -0.03 -0.03 0.08 -0.04 1.68 1.66 1fhsA9 LYS 13 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.97 1fhsA9 LYS 13 HE3 -0.01 -0.04 0.10 -0.04 2.99 2.99 1fhsA9 ILE 14 H 0.00 0.67 0.21 -0.55 8.25 8.58 1fhsA9 ILE 14 HA 0.01 0.10 0.43 -0.75 4.18 3.97 1fhsA9 ILE 14 HB 0.09 0.03 -0.12 -0.04 1.89 1.84 1fhsA9 ILE 14 HG12 -0.00 0.02 -0.23 -0.04 1.49 1.24 1fhsA9 ILE 14 HG13 0.01 -0.03 -0.27 -0.04 1.21 0.87 1fhsA9 ILE 14 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1fhsA9 ILE 14 HD13 0.07 0.00 -0.07 -0.04 0.88 0.84 1fhsA9 PRO 15 HA 0.00 0.06 0.35 -0.51 4.44 4.34 1fhsA9 PRO 15 HB2 0.00 -0.26 0.12 -0.04 2.28 2.10 1fhsA9 PRO 15 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 1fhsA9 PRO 15 HG2 0.00 0.04 0.09 -0.04 2.03 2.13 1fhsA9 PRO 15 HG3 -0.00 0.11 0.10 -0.04 2.03 2.20 1fhsA9 PRO 15 HD2 0.01 0.06 0.15 -0.04 3.68 3.87 1fhsA9 PRO 15 HD3 0.00 0.35 0.27 -0.04 3.65 4.23 1fhsA9 ARG 16 H 0.01 0.18 0.15 -0.55 8.46 8.24 1fhsA9 ARG 16 HA 0.02 0.14 0.30 -0.75 4.34 4.05 1fhsA9 ARG 16 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 1fhsA9 ARG 16 HB3 0.01 0.04 0.02 -0.04 1.80 1.84 1fhsA9 ARG 16 HG2 0.02 0.06 0.04 -0.04 1.67 1.76 1fhsA9 ARG 16 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1fhsA9 ARG 16 HD2 0.01 0.02 0.00 -0.04 3.22 3.20 1fhsA9 ARG 16 HD3 0.00 -0.01 0.02 -0.04 3.22 3.18 1fhsA9 ALA 17 H 0.00 0.02 -0.46 -0.55 8.40 7.42 1fhsA9 ALA 17 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1fhsA9 ALA 17 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1fhsA9 LYS 18 H -0.00 0.03 -0.05 -0.55 8.42 7.85 1fhsA9 LYS 18 HA -0.00 -0.04 0.24 -0.75 4.32 3.76 1fhsA9 LYS 18 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1fhsA9 LYS 18 HB3 0.00 0.09 -0.02 -0.04 1.79 1.82 1fhsA9 LYS 18 HG2 0.02 0.03 -0.03 -0.04 1.46 1.43 1fhsA9 LYS 18 HG3 -0.00 0.04 -0.15 -0.04 1.46 1.30 1fhsA9 LYS 18 HD2 -0.00 -0.10 0.09 -0.04 1.69 1.63 1fhsA9 LYS 18 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1fhsA9 LYS 18 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1fhsA9 LYS 18 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1fhsA9 ALA 19 H -0.01 0.62 -0.88 -0.55 8.40 7.58 1fhsA9 ALA 19 HA -0.08 0.02 0.28 -0.75 4.34 3.80 1fhsA9 ALA 19 HB3 -0.02 0.02 -0.07 -0.04 1.41 1.30 1fhsA9 GLU 20 H -0.00 0.57 0.12 -0.55 8.60 8.75 1fhsA9 GLU 20 HA 0.01 -0.02 0.29 -0.75 4.29 3.81 1fhsA9 GLU 20 HB2 0.00 -0.04 0.21 -0.04 2.09 2.22 1fhsA9 GLU 20 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1fhsA9 GLU 20 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1fhsA9 GLU 20 HG3 0.02 0.29 0.18 -0.04 2.34 2.79 1fhsA9 GLU 21 H -0.00 0.65 -0.20 -0.55 8.60 8.50 1fhsA9 GLU 21 HA 0.00 0.02 0.25 -0.75 4.29 3.81 1fhsA9 GLU 21 HB2 -0.01 -0.10 -0.03 -0.04 2.09 1.92 1fhsA9 GLU 21 HB3 -0.00 0.02 -0.05 -0.04 1.99 1.93 1fhsA9 GLU 21 HG2 -0.00 0.08 -0.12 -0.04 2.34 2.25 1fhsA9 GLU 21 HG3 -0.00 -0.06 -0.16 -0.04 2.34 2.07 1fhsA9 MET 22 H -0.01 0.24 0.01 -0.55 8.47 8.17 1fhsA9 MET 22 HA -0.00 -0.02 0.21 -0.75 4.52 3.95 1fhsA9 MET 22 HB2 -0.01 -0.05 0.02 -0.04 2.15 2.08 1fhsA9 MET 22 HB3 -0.01 -0.06 0.15 -0.04 2.03 2.07 1fhsA9 MET 22 HG2 -0.08 -0.11 -0.08 -0.04 2.63 2.32 1fhsA9 MET 22 HG3 -0.08 0.14 0.13 -0.04 2.56 2.71 1fhsA9 MET 22 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.90 1fhsA9 LEU 23 H -0.04 0.57 -0.47 -0.55 8.37 7.88 1fhsA9 LEU 23 HA -0.05 -0.06 0.20 -0.75 4.35 3.70 1fhsA9 LEU 23 HB2 -0.10 -0.06 -0.03 -0.04 1.64 1.41 1fhsA9 LEU 23 HB3 -0.02 0.10 -0.08 -0.04 1.64 1.60 1fhsA9 LEU 23 HG 0.03 -0.04 -0.30 -0.04 1.64 1.29 1fhsA9 LEU 23 HD13 -0.05 0.02 -0.35 -0.04 0.93 0.51 1fhsA9 LEU 23 HD23 0.00 -0.02 -0.48 -0.04 0.89 0.35 1fhsA9 SER 24 H -0.00 0.69 -0.11 -0.55 8.46 8.49 1fhsA9 SER 24 HA 0.03 -0.03 0.45 -0.75 4.49 4.19 1fhsA9 SER 24 HB2 0.01 -0.05 0.11 -0.04 3.95 3.98 1fhsA9 SER 24 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1fhsA9 LYS 25 H 0.01 0.70 -0.16 -0.55 8.42 8.41 1fhsA9 LYS 25 HA 0.02 0.03 0.37 -0.75 4.32 3.98 1fhsA9 LYS 25 HB2 0.01 0.08 0.05 -0.04 1.87 1.97 1fhsA9 LYS 25 HB3 0.02 -0.08 0.12 -0.04 1.79 1.80 1fhsA9 LYS 25 HG2 0.01 -0.05 -0.05 -0.04 1.46 1.33 1fhsA9 LYS 25 HG3 0.01 0.24 -0.08 -0.04 1.46 1.58 1fhsA9 LYS 25 HD2 0.00 -0.10 -0.15 -0.04 1.69 1.40 1fhsA9 LYS 25 HD3 0.00 -0.02 -0.21 -0.04 1.68 1.41 1fhsA9 LYS 25 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1fhsA9 LYS 25 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1fhsA9 GLN 26 H 0.04 0.50 -1.19 -0.55 8.47 7.28 1fhsA9 GLN 26 HA 0.04 0.15 0.80 -0.75 4.36 4.59 1fhsA9 GLN 26 HB2 0.06 0.09 0.01 -0.04 2.15 2.27 1fhsA9 GLN 26 HB3 0.06 -0.14 -0.00 -0.04 2.02 1.89 1fhsA9 GLN 26 HG2 0.01 0.20 -0.11 -0.04 2.40 2.46 1fhsA9 GLN 26 HG3 0.02 -0.17 0.07 -0.04 2.39 2.26 1fhsA9 GLN 26 HE21 -0.05 -0.04 -0.21 -0.04 6.97 6.63 1fhsA9 GLN 26 HE22 0.00 -0.06 -0.21 -0.04 7.69 7.39 1fhsA9 ARG 27 H 0.05 0.13 0.11 -0.55 8.46 8.19 1fhsA9 ARG 27 HA 0.13 0.04 0.47 -0.75 4.34 4.23 1fhsA9 ARG 27 HB2 -0.01 -0.00 0.23 -0.04 1.90 2.08 1fhsA9 ARG 27 HB3 -0.12 -0.01 0.12 -0.04 1.80 1.75 1fhsA9 ARG 27 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 1fhsA9 ARG 27 HG3 -0.03 -0.00 0.02 -0.04 1.67 1.62 1fhsA9 ARG 27 HD2 0.02 0.01 0.08 -0.04 3.22 3.29 1fhsA9 ARG 27 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1fhsA9 HIS 28 H 0.31 0.45 0.36 -0.55 8.41 8.98 1fhsA9 HIS 28 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 1fhsA9 HIS 28 HB2 -0.01 0.26 -0.20 -0.04 3.26 3.27 1fhsA9 HIS 28 HB3 0.01 -0.02 0.05 -0.04 3.20 3.19 1fhsA9 HIS 28 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1fhsA9 HIS 28 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 1fhsA9 ASP 29 H 0.10 0.06 0.14 -0.55 8.40 8.15 1fhsA9 ASP 29 HA 0.19 0.24 0.34 -0.75 4.63 4.65 1fhsA9 ASP 29 HB2 0.20 -0.11 0.22 -0.04 2.71 2.98 1fhsA9 ASP 29 HB3 0.28 0.00 0.12 -0.04 2.70 3.07 1fhsA9 GLY 30 H 0.21 0.49 0.23 -0.55 8.43 8.81 1fhsA9 GLY 30 HA2 0.29 -0.06 0.34 -0.51 4.01 4.07 1fhsA9 GLY 30 HA3 0.23 0.18 0.85 -0.51 4.01 4.77 1fhsA9 ALA 31 H 0.15 0.30 -0.02 -0.55 8.40 8.28 1fhsA9 ALA 31 HA 0.19 0.35 0.33 -0.75 4.34 4.45 1fhsA9 ALA 31 HB3 0.06 0.02 0.18 -0.04 1.41 1.63 1fhsA9 PHE 32 H 0.13 0.36 0.27 -0.55 8.34 8.55 1fhsA9 PHE 32 HA -0.01 0.31 1.06 -0.75 4.62 5.22 1fhsA9 PHE 32 HB2 -0.02 -0.06 0.08 -0.04 3.15 3.12 1fhsA9 PHE 32 HB3 0.01 0.16 -0.07 -0.04 3.06 3.11 1fhsA9 PHE 32 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 1fhsA9 PHE 32 HE2 -0.42 0.00 -0.26 -0.04 7.38 6.66 1fhsA9 PHE 32 HZ -0.20 -0.05 -0.03 -0.04 7.32 7.00 1fhsA9 LEU 33 H 0.08 0.59 0.39 -0.55 8.37 8.89 1fhsA9 LEU 33 HA -0.07 0.21 0.53 -0.75 4.35 4.27 1fhsA9 LEU 33 HB2 -0.37 0.01 0.06 -0.04 1.64 1.30 1fhsA9 LEU 33 HB3 -0.98 0.13 -0.02 -0.04 1.64 0.73 1fhsA9 LEU 33 HG -0.19 -0.01 -0.01 -0.04 1.64 1.39 1fhsA9 LEU 33 HD13 -0.05 -0.02 -0.26 -0.04 0.93 0.56 1fhsA9 LEU 33 HD23 -0.52 -0.01 -0.12 -0.04 0.89 0.21 1fhsA9 ILE 34 H 0.46 0.46 0.31 -0.55 8.25 8.94 1fhsA9 ILE 34 HA 0.18 0.40 1.39 -0.75 4.18 5.40 1fhsA9 ILE 34 HB 0.72 -0.02 0.23 -0.04 1.89 2.78 1fhsA9 ILE 34 HG12 0.10 0.07 -0.02 -0.04 1.49 1.60 1fhsA9 ILE 34 HG13 0.18 -0.02 -0.14 -0.04 1.21 1.19 1fhsA9 ILE 34 HG23 0.41 -0.02 -0.09 -0.04 0.93 1.18 1fhsA9 ILE 34 HD13 -0.26 -0.03 -0.06 -0.04 0.88 0.49 1fhsA9 ARG 35 H 0.12 0.26 0.24 -0.55 8.46 8.53 1fhsA9 ARG 35 HA 0.08 0.63 1.02 -0.75 4.34 5.32 1fhsA9 ARG 35 HB2 0.03 0.08 0.06 -0.04 1.90 2.03 1fhsA9 ARG 35 HB3 0.03 -0.05 -0.01 -0.04 1.80 1.74 1fhsA9 ARG 35 HG2 0.04 -0.03 0.12 -0.04 1.67 1.76 1fhsA9 ARG 35 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 1fhsA9 ARG 35 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 1fhsA9 ARG 35 HD3 0.07 -0.08 -0.07 -0.04 3.22 3.10 1fhsA9 GLU 36 H -0.03 0.46 0.22 -0.55 8.60 8.72 1fhsA9 GLU 36 HA -0.10 0.10 0.69 -0.75 4.29 4.22 1fhsA9 GLU 36 HB2 -0.06 -0.09 -0.01 -0.04 2.09 1.89 1fhsA9 GLU 36 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 1fhsA9 GLU 36 HG2 0.55 -0.01 -0.01 -0.04 2.34 2.83 1fhsA9 GLU 36 HG3 -0.15 0.16 0.04 -0.04 2.34 2.35 1fhsA9 SER 37 H -0.21 0.25 0.14 -0.55 8.46 8.09 1fhsA9 SER 37 HA -0.04 0.10 0.34 -0.75 4.49 4.14 1fhsA9 SER 37 HB2 -0.04 -0.21 0.08 -0.04 3.95 3.73 1fhsA9 SER 37 HB3 -0.09 0.16 0.10 -0.04 3.93 4.05 1fhsA9 GLU 38 H -0.03 0.04 0.07 -0.55 8.60 8.14 1fhsA9 GLU 38 HA -0.02 0.29 0.92 -0.75 4.29 4.72 1fhsA9 GLU 38 HB2 -0.01 0.03 0.02 -0.04 2.09 2.09 1fhsA9 GLU 38 HB3 -0.01 -0.07 0.11 -0.04 1.99 1.98 1fhsA9 GLU 38 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1fhsA9 GLU 38 HG3 -0.01 0.01 -0.17 -0.04 2.34 2.13 1fhsA9 SER 39 H -0.02 0.04 -0.01 -0.55 8.46 7.93 1fhsA9 SER 39 HA -0.01 0.26 0.86 -0.75 4.49 4.85 1fhsA9 SER 39 HB2 -0.00 0.05 -0.07 -0.04 3.95 3.88 1fhsA9 SER 39 HB3 -0.00 -0.01 0.16 -0.04 3.93 4.03 1fhsA9 ALA 40 H -0.03 0.19 -0.39 -0.55 8.40 7.62 1fhsA9 ALA 40 HA -0.01 0.12 0.39 -0.75 4.34 4.09 1fhsA9 ALA 40 HB3 -0.02 0.07 0.01 -0.04 1.41 1.43 1fhsA9 PRO 41 HA -0.16 0.10 0.33 -0.51 4.44 4.20 1fhsA9 PRO 41 HB2 0.13 0.06 0.04 -0.04 2.28 2.47 1fhsA9 PRO 41 HB3 0.06 0.06 0.09 -0.04 2.02 2.18 1fhsA9 PRO 41 HG2 0.06 0.06 -0.02 -0.04 2.03 2.09 1fhsA9 PRO 41 HG3 0.05 0.09 0.02 -0.04 2.03 2.14 1fhsA9 PRO 41 HD2 0.01 0.16 0.06 -0.04 3.68 3.87 1fhsA9 PRO 41 HD3 -0.00 0.08 0.04 -0.04 3.65 3.73 1fhsA9 GLY 42 H -0.01 0.02 -0.82 -0.55 8.43 7.08 1fhsA9 GLY 42 HA2 0.32 0.20 0.79 -0.51 4.01 4.81 1fhsA9 GLY 42 HA3 0.12 0.00 0.28 -0.51 4.01 3.90 1fhsA9 ASP 43 H -0.45 0.20 -0.54 -0.55 8.40 7.06 1fhsA9 ASP 43 HA 0.13 0.11 0.70 -0.75 4.63 4.82 1fhsA9 ASP 43 HB2 -0.10 0.04 0.08 -0.04 2.71 2.69 1fhsA9 ASP 43 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 1fhsA9 PHE 44 H 0.29 0.32 0.10 -0.55 8.34 8.49 1fhsA9 PHE 44 HA 0.08 0.34 1.03 -0.75 4.62 5.33 1fhsA9 PHE 44 HB2 -0.06 0.04 0.04 -0.04 3.15 3.13 1fhsA9 PHE 44 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 1fhsA9 PHE 44 HD2 0.18 0.05 -0.18 -0.04 7.28 7.28 1fhsA9 PHE 44 HE2 0.33 -0.01 -0.01 -0.04 7.38 7.65 1fhsA9 PHE 44 HZ 0.15 0.02 0.07 -0.04 7.32 7.53 1fhsA9 SER 45 H 0.20 0.37 0.26 -0.55 8.46 8.74 1fhsA9 SER 45 HA 0.05 0.02 0.97 -0.75 4.49 4.77 1fhsA9 SER 45 HB2 -0.71 -0.05 -0.11 -0.04 3.95 3.04 1fhsA9 SER 45 HB3 0.14 0.03 -0.17 -0.04 3.93 3.88 1fhsA9 LEU 46 H -0.09 0.55 0.26 -0.55 8.37 8.54 1fhsA9 LEU 46 HA 0.06 0.31 1.23 -0.75 4.35 5.19 1fhsA9 LEU 46 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1fhsA9 LEU 46 HB3 0.12 -0.04 0.15 -0.04 1.64 1.82 1fhsA9 LEU 46 HG 0.08 0.03 -0.07 -0.04 1.64 1.64 1fhsA9 LEU 46 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.62 1fhsA9 LEU 46 HD23 0.09 0.03 -0.35 -0.04 0.89 0.63 1fhsA9 SER 47 H 0.04 0.74 0.37 -0.55 8.46 9.06 1fhsA9 SER 47 HA 0.00 0.36 1.16 -0.75 4.49 5.26 1fhsA9 SER 47 HB2 -0.02 0.00 0.12 -0.04 3.95 4.01 1fhsA9 SER 47 HB3 0.01 0.04 -0.02 -0.04 3.93 3.91 1fhsA9 VAL 48 H 0.10 0.30 0.20 -0.55 8.24 8.29 1fhsA9 VAL 48 HA 0.15 0.48 1.19 -0.75 4.13 5.19 1fhsA9 VAL 48 HB 0.13 -0.14 -0.06 -0.04 2.12 2.01 1fhsA9 VAL 48 HG13 0.12 0.06 -0.30 -0.04 0.97 0.81 1fhsA9 VAL 48 HG23 0.08 -0.03 -0.34 -0.04 0.95 0.62 1fhsA9 LYS 49 H 0.13 0.80 0.14 -0.55 8.42 8.93 1fhsA9 LYS 49 HA 0.11 0.12 0.50 -0.75 4.32 4.29 1fhsA9 LYS 49 HB2 0.08 0.35 0.13 -0.04 1.87 2.40 1fhsA9 LYS 49 HB3 0.13 -0.29 0.17 -0.04 1.79 1.77 1fhsA9 LYS 49 HG2 0.10 0.01 -0.41 -0.04 1.46 1.13 1fhsA9 LYS 49 HG3 0.11 -0.16 -0.43 -0.04 1.46 0.94 1fhsA9 LYS 49 HD2 0.06 -0.05 -0.09 -0.04 1.69 1.56 1fhsA9 LYS 49 HD3 0.05 0.11 0.14 -0.04 1.68 1.94 1fhsA9 LYS 49 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 1fhsA9 LYS 49 HE3 0.03 -0.03 -0.29 -0.04 2.99 2.65 1fhsA9 PHE 50 H 0.21 0.52 0.46 -0.55 8.34 8.98 1fhsA9 PHE 50 HA 0.07 0.06 0.98 -0.75 4.62 4.98 1fhsA9 PHE 50 HB2 0.09 0.01 -0.02 -0.04 3.15 3.19 1fhsA9 PHE 50 HB3 0.05 -0.01 0.13 -0.04 3.06 3.19 1fhsA9 PHE 50 HD2 0.06 -0.03 0.02 -0.04 7.28 7.28 1fhsA9 PHE 50 HE2 0.05 0.01 -0.07 -0.04 7.38 7.33 1fhsA9 PHE 50 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 1fhsA9 GLY 51 H 0.25 0.15 0.12 -0.55 8.43 8.39 1fhsA9 GLY 51 HA2 -0.10 0.03 0.40 -0.51 4.01 3.84 1fhsA9 GLY 51 HA3 -0.43 -0.01 0.43 -0.51 4.01 3.48 1fhsA9 ASN 52 H -0.21 0.07 0.48 -0.55 8.53 8.32 1fhsA9 ASN 52 HA -0.05 0.26 1.03 -0.75 4.76 5.24 1fhsA9 ASN 52 HB2 -0.09 -0.03 -0.04 -0.04 2.88 2.69 1fhsA9 ASN 52 HB3 -0.09 -0.04 0.08 -0.04 2.79 2.70 1fhsA9 ASN 52 HD21 -0.05 -0.03 -0.02 -0.04 7.03 6.89 1fhsA9 ASN 52 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.64 1fhsA9 ASP 53 H -0.10 0.10 0.30 -0.55 8.40 8.15 1fhsA9 ASP 53 HA -0.01 0.27 0.97 -0.75 4.63 5.11 1fhsA9 ASP 53 HB2 -0.03 -0.03 0.03 -0.04 2.71 2.64 1fhsA9 ASP 53 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 1fhsA9 VAL 54 H 0.02 0.12 0.16 -0.55 8.24 8.00 1fhsA9 VAL 54 HA 0.08 0.20 0.97 -0.75 4.13 4.63 1fhsA9 VAL 54 HB 0.03 -0.07 0.16 -0.04 2.12 2.19 1fhsA9 VAL 54 HG13 0.04 -0.00 -0.20 -0.04 0.97 0.76 1fhsA9 VAL 54 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 1fhsA9 GLN 55 H 0.13 0.47 0.30 -0.55 8.47 8.83 1fhsA9 GLN 55 HA 0.02 0.19 0.91 -0.75 4.36 4.73 1fhsA9 GLN 55 HB2 0.31 0.00 0.06 -0.04 2.15 2.48 1fhsA9 GLN 55 HB3 0.15 0.03 0.13 -0.04 2.02 2.29 1fhsA9 GLN 55 HG2 -0.84 0.06 -0.03 -0.04 2.40 1.55 1fhsA9 GLN 55 HG3 -0.20 -0.01 0.15 -0.04 2.39 2.30 1fhsA9 GLN 55 HE21 0.25 -0.01 -0.01 -0.04 6.97 7.17 1fhsA9 GLN 55 HE22 0.12 0.01 0.04 -0.04 7.69 7.82 1fhsA9 HIS 56 H -0.33 0.20 0.22 -0.55 8.41 7.96 1fhsA9 HIS 56 HA -0.11 0.27 1.02 -0.75 4.63 5.06 1fhsA9 HIS 56 HB2 -0.08 0.07 -0.25 -0.04 3.26 2.96 1fhsA9 HIS 56 HB3 -0.14 -0.00 0.06 -0.04 3.20 3.08 1fhsA9 HIS 56 HD2 -0.04 -0.11 -0.56 -0.04 6.97 6.22 1fhsA9 HIS 56 HE1 0.02 0.03 -0.11 -0.04 7.75 7.64 1fhsA9 PHE 57 H -0.27 0.32 0.16 -0.55 8.34 8.00 1fhsA9 PHE 57 HA 0.16 0.20 0.96 -0.75 4.62 5.18 1fhsA9 PHE 57 HB2 -0.09 -0.01 0.19 -0.04 3.15 3.20 1fhsA9 PHE 57 HB3 -0.14 0.01 0.02 -0.04 3.06 2.91 1fhsA9 PHE 57 HD2 0.03 0.05 -0.02 -0.04 7.28 7.31 1fhsA9 PHE 57 HE2 0.21 -0.03 -0.01 -0.04 7.38 7.51 1fhsA9 PHE 57 HZ 0.03 0.04 0.06 -0.04 7.32 7.41 1fhsA9 LYS 58 H 0.30 0.21 0.10 -0.55 8.42 8.48 1fhsA9 LYS 58 HA 0.18 0.04 0.67 -0.75 4.32 4.46 1fhsA9 LYS 58 HB2 0.12 0.03 0.26 -0.04 1.87 2.24 1fhsA9 LYS 58 HB3 0.10 0.04 0.05 -0.04 1.79 1.95 1fhsA9 LYS 58 HG2 0.28 -0.06 0.05 -0.04 1.46 1.69 1fhsA9 LYS 58 HG3 0.09 0.03 0.05 -0.04 1.46 1.59 1fhsA9 LYS 58 HD2 0.15 0.03 -0.05 -0.04 1.69 1.78 1fhsA9 LYS 58 HD3 0.50 -0.03 -0.06 -0.04 1.68 2.04 1fhsA9 LYS 58 HE2 -0.31 -0.01 -0.06 -0.04 2.99 2.57 1fhsA9 LYS 58 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1fhsA9 VAL 59 H 0.11 0.32 0.39 -0.55 8.24 8.51 1fhsA9 VAL 59 HA 0.02 0.13 0.64 -0.75 4.13 4.16 1fhsA9 VAL 59 HB 0.15 -0.07 -0.01 -0.04 2.12 2.15 1fhsA9 VAL 59 HG13 0.04 -0.04 -0.05 -0.04 0.97 0.88 1fhsA9 VAL 59 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1fhsA9 LEU 60 H -0.17 0.69 0.10 -0.55 8.37 8.45 1fhsA9 LEU 60 HA 0.06 0.02 0.42 -0.75 4.35 4.10 1fhsA9 LEU 60 HB2 -0.60 0.12 0.10 -0.04 1.64 1.22 1fhsA9 LEU 60 HB3 -0.16 -0.01 0.14 -0.04 1.64 1.57 1fhsA9 LEU 60 HG -0.04 0.10 0.02 -0.04 1.64 1.68 1fhsA9 LEU 60 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1fhsA9 LEU 60 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.85 1fhsA9 ARG 61 H 0.03 0.14 0.12 -0.55 8.46 8.19 1fhsA9 ARG 61 HA 0.27 0.34 0.83 -0.75 4.34 5.03 1fhsA9 ARG 61 HB2 -0.19 -0.16 -0.14 -0.04 1.90 1.37 1fhsA9 ARG 61 HB3 -0.37 -0.00 -0.47 -0.04 1.80 0.91 1fhsA9 ARG 61 HG2 0.04 0.04 -0.02 -0.04 1.67 1.70 1fhsA9 ARG 61 HG3 -0.02 0.02 -0.10 -0.04 1.67 1.53 1fhsA9 ARG 61 HD2 -0.56 -0.02 -0.09 -0.04 3.22 2.51 1fhsA9 ARG 61 HD3 -0.03 0.06 -0.00 -0.04 3.22 3.21 1fhsA9 ASP 62 H 0.02 0.18 -0.01 -0.55 8.40 8.04 1fhsA9 ASP 62 HA 0.03 0.04 0.26 -0.75 4.63 4.21 1fhsA9 ASP 62 HB2 0.05 -0.03 -0.17 -0.04 2.71 2.52 1fhsA9 ASP 62 HB3 0.11 0.27 0.07 -0.04 2.70 3.12 1fhsA9 GLY 63 H 0.48 0.22 -1.36 -0.55 8.43 7.23 1fhsA9 GLY 63 HA2 0.01 0.08 0.27 -0.51 4.01 3.86 1fhsA9 GLY 63 HA3 -0.42 0.04 0.18 -0.51 4.01 3.30 1fhsA9 ALA 64 H -0.12 -0.17 -0.20 -0.55 8.40 7.36 1fhsA9 ALA 64 HA -0.07 0.30 0.69 -0.75 4.34 4.51 1fhsA9 ALA 64 HB3 -0.13 0.01 -0.06 -0.04 1.41 1.18 1fhsA9 GLY 65 H -0.04 -0.17 -0.08 -0.55 8.43 7.60 1fhsA9 GLY 65 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 1fhsA9 GLY 65 HA3 -0.05 0.19 0.53 -0.51 4.01 4.18 1fhsA9 LYS 66 H -0.04 -0.00 0.07 -0.55 8.42 7.89 1fhsA9 LYS 66 HA -0.26 0.20 0.81 -0.75 4.32 4.32 1fhsA9 LYS 66 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 1fhsA9 LYS 66 HB3 -0.00 0.01 0.24 -0.04 1.79 2.00 1fhsA9 LYS 66 HG2 -0.05 0.27 -0.18 -0.04 1.46 1.45 1fhsA9 LYS 66 HG3 -0.04 -0.18 -0.69 -0.04 1.46 0.51 1fhsA9 LYS 66 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.53 1fhsA9 LYS 66 HD3 0.03 -0.02 -0.21 -0.04 1.68 1.43 1fhsA9 LYS 66 HE2 0.03 0.00 0.05 -0.04 2.99 3.04 1fhsA9 LYS 66 HE3 0.06 -0.05 0.13 -0.04 2.99 3.08 1fhsA9 TYR 67 H 0.09 0.28 0.17 -0.55 8.29 8.28 1fhsA9 TYR 67 HA 0.15 0.35 0.45 -0.75 4.56 4.75 1fhsA9 TYR 67 HB2 0.27 -0.12 -0.05 -0.04 3.06 3.12 1fhsA9 TYR 67 HB3 0.18 0.06 -0.07 -0.04 2.98 3.10 1fhsA9 TYR 67 HD2 0.12 0.19 -0.17 -0.04 7.15 7.25 1fhsA9 TYR 67 HE2 0.27 0.03 -0.11 -0.04 6.85 7.00 1fhsA9 PHE 68 H -0.00 0.80 0.24 -0.55 8.34 8.83 1fhsA9 PHE 68 HA -0.37 0.01 0.36 -0.75 4.62 3.86 1fhsA9 PHE 68 HB2 -0.26 -0.10 -0.28 -0.04 3.15 2.46 1fhsA9 PHE 68 HB3 -0.33 0.10 -0.19 -0.04 3.06 2.61 1fhsA9 PHE 68 HD2 -0.02 -0.08 -0.57 -0.04 7.28 6.58 1fhsA9 PHE 68 HE2 0.04 -0.16 -0.23 -0.04 7.38 6.98 1fhsA9 PHE 68 HZ 0.04 0.04 -0.08 -0.04 7.32 7.27 1fhsA9 LEU 69 H 0.03 0.09 0.09 -0.55 8.37 8.04 1fhsA9 LEU 69 HA -0.26 0.34 0.95 -0.75 4.35 4.64 1fhsA9 LEU 69 HB2 -0.81 -0.08 0.07 -0.04 1.64 0.78 1fhsA9 LEU 69 HB3 -1.14 0.05 0.01 -0.04 1.64 0.52 1fhsA9 LEU 69 HG -0.12 0.04 -0.17 -0.04 1.64 1.35 1fhsA9 LEU 69 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.02 1fhsA9 LEU 69 HD23 -0.44 -0.00 -0.07 -0.04 0.89 0.34 1fhsA9 TRP 70 H 0.16 -0.17 0.08 -0.55 7.97 7.49 1fhsA9 TRP 70 HA 0.25 0.30 0.93 -0.75 4.62 5.35 1fhsA9 TRP 70 HB2 0.14 -0.10 0.02 -0.04 3.23 3.25 1fhsA9 TRP 70 HB3 0.12 0.05 -0.02 -0.04 3.23 3.34 1fhsA9 TRP 70 HD1 0.15 0.15 0.10 -0.04 7.22 7.58 1fhsA9 TRP 70 HE1 0.23 0.01 0.00 -0.04 10.20 10.41 1fhsA9 TRP 70 HE3 0.12 -0.03 -0.08 -0.04 7.59 7.56 1fhsA9 TRP 70 HZ2 0.30 0.07 -0.01 -0.04 7.44 7.76 1fhsA9 TRP 70 HZ3 -0.04 -0.05 -0.19 -0.04 7.13 6.81 1fhsA9 TRP 70 HH2 -0.18 0.10 -0.50 -0.04 7.19 6.57 1fhsA9 VAL 71 H 0.28 -0.12 0.06 -0.55 8.24 7.90 1fhsA9 VAL 71 HA -0.02 0.29 0.91 -0.75 4.13 4.56 1fhsA9 VAL 71 HB 0.11 -0.16 0.15 -0.04 2.12 2.17 1fhsA9 VAL 71 HG13 -0.04 0.02 -0.09 -0.04 0.97 0.82 1fhsA9 VAL 71 HG23 0.15 0.01 -0.26 -0.04 0.95 0.82 1fhsA9 VAL 72 H -0.08 0.07 0.13 -0.55 8.24 7.80 1fhsA9 VAL 72 HA -0.26 0.04 0.31 -0.75 4.13 3.46 1fhsA9 VAL 72 HB -0.44 0.11 0.03 -0.04 2.12 1.78 1fhsA9 VAL 72 HG13 -0.17 0.01 0.07 -0.04 0.97 0.84 1fhsA9 VAL 72 HG23 -0.99 -0.02 0.02 -0.04 0.95 -0.09 1fhsA9 LYS 73 H -0.32 0.07 0.19 -0.55 8.42 7.81 1fhsA9 LYS 73 HA -0.56 0.40 1.05 -0.75 4.32 4.47 1fhsA9 LYS 73 HB2 -0.20 -0.06 0.02 -0.04 1.87 1.59 1fhsA9 LYS 73 HB3 -0.13 -0.06 -0.10 -0.04 1.79 1.46 1fhsA9 LYS 73 HG2 -0.28 0.07 -0.25 -0.04 1.46 0.95 1fhsA9 LYS 73 HG3 -0.39 0.23 -0.11 -0.04 1.46 1.15 1fhsA9 LYS 73 HD2 -0.23 0.04 -0.11 -0.04 1.69 1.34 1fhsA9 LYS 73 HD3 -0.20 -0.26 -0.13 -0.04 1.68 1.06 1fhsA9 LYS 73 HE2 -0.34 0.01 -0.29 -0.04 2.99 2.33 1fhsA9 LYS 73 HE3 -0.91 -0.02 -0.14 -0.04 2.99 1.87 1fhsA9 PHE 74 H -0.20 0.76 0.24 -0.55 8.34 8.58 1fhsA9 PHE 74 HA -0.03 0.25 0.96 -0.75 4.62 5.04 1fhsA9 PHE 74 HB2 0.04 -0.07 -0.19 -0.04 3.15 2.89 1fhsA9 PHE 74 HB3 -0.03 -0.07 -0.07 -0.04 3.06 2.85 1fhsA9 PHE 74 HD2 -0.05 -0.01 -0.30 -0.04 7.28 6.89 1fhsA9 PHE 74 HE2 -0.38 -0.02 -0.11 -0.04 7.38 6.82 1fhsA9 PHE 74 HZ -0.02 -0.07 -0.02 -0.04 7.32 7.16 1fhsA9 ASN 75 H 0.16 0.19 0.14 -0.55 8.53 8.47 1fhsA9 ASN 75 HA 0.10 0.17 0.60 -0.75 4.76 4.87 1fhsA9 ASN 75 HB2 0.05 0.05 0.09 -0.04 2.88 3.03 1fhsA9 ASN 75 HB3 0.05 0.05 0.09 -0.04 2.79 2.94 1fhsA9 ASN 75 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 1fhsA9 ASN 75 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 1fhsA9 SER 76 H 0.16 0.10 -0.14 -0.55 8.46 8.03 1fhsA9 SER 76 HA 0.10 0.20 0.42 -0.75 4.49 4.46 1fhsA9 SER 76 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.96 1fhsA9 SER 76 HB3 0.04 0.30 -0.14 -0.04 3.93 4.08 1fhsA9 LEU 77 H -0.24 0.30 0.11 -0.55 8.37 7.99 1fhsA9 LEU 77 HA -0.31 0.09 0.36 -0.75 4.35 3.73 1fhsA9 LEU 77 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 1fhsA9 LEU 77 HB3 -0.18 0.07 0.01 -0.04 1.64 1.50 1fhsA9 LEU 77 HG -0.76 -0.02 0.10 -0.04 1.64 0.91 1fhsA9 LEU 77 HD13 -0.77 0.04 -0.01 -0.04 0.93 0.15 1fhsA9 LEU 77 HD23 -0.69 0.01 -0.02 -0.04 0.89 0.15 1fhsA9 ASN 78 H 0.01 0.12 -0.27 -0.55 8.53 7.84 1fhsA9 ASN 78 HA 0.14 0.12 0.30 -0.75 4.76 4.56 1fhsA9 ASN 78 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 1fhsA9 ASN 78 HB3 0.09 0.10 -0.03 -0.04 2.79 2.90 1fhsA9 ASN 78 HD21 -0.01 -0.08 -0.00 -0.04 7.03 6.90 1fhsA9 ASN 78 HD22 -0.06 0.08 0.01 -0.04 7.74 7.74 1fhsA9 GLU 79 H -0.07 0.20 -0.45 -0.55 8.60 7.74 1fhsA9 GLU 79 HA -0.08 0.14 0.44 -0.75 4.29 4.04 1fhsA9 GLU 79 HB2 0.02 0.00 0.08 -0.04 2.09 2.16 1fhsA9 GLU 79 HB3 0.05 -0.04 0.15 -0.04 1.99 2.10 1fhsA9 GLU 79 HG2 0.13 -0.09 0.07 -0.04 2.34 2.41 1fhsA9 GLU 79 HG3 0.15 0.04 -0.10 -0.04 2.34 2.39 1fhsA9 LEU 80 H -0.46 0.38 -0.29 -0.55 8.37 7.45 1fhsA9 LEU 80 HA -1.91 0.07 0.60 -0.75 4.35 2.36 1fhsA9 LEU 80 HB2 -0.99 -0.06 0.05 -0.04 1.64 0.59 1fhsA9 LEU 80 HB3 -0.64 0.11 0.21 -0.04 1.64 1.28 1fhsA9 LEU 80 HG -1.21 -0.04 -0.03 -0.04 1.64 0.32 1fhsA9 LEU 80 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 1fhsA9 LEU 80 HD23 -0.74 -0.01 -0.30 -0.04 0.89 -0.21 1fhsA9 VAL 81 H -0.54 0.64 0.08 -0.55 8.24 7.86 1fhsA9 VAL 81 HA -0.49 0.02 0.35 -0.75 4.13 3.26 1fhsA9 VAL 81 HB -0.32 0.11 0.08 -0.04 2.12 1.95 1fhsA9 VAL 81 HG13 -0.38 0.02 0.02 -0.04 0.97 0.59 1fhsA9 VAL 81 HG23 -1.19 -0.00 -0.02 -0.04 0.95 -0.30 1fhsA9 ASP 82 H -0.29 -0.01 -1.20 -0.55 8.40 6.35 1fhsA9 ASP 82 HA -0.10 0.14 0.80 -0.75 4.63 4.71 1fhsA9 ASP 82 HB2 -0.08 0.03 0.12 -0.04 2.71 2.74 1fhsA9 ASP 82 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.59 1fhsA9 TYR 83 H -0.25 0.38 0.03 -0.55 8.29 7.90 1fhsA9 TYR 83 HA -0.07 -0.00 0.40 -0.75 4.56 4.13 1fhsA9 TYR 83 HB2 -0.13 -0.01 0.17 -0.04 3.06 3.05 1fhsA9 TYR 83 HB3 -0.66 0.01 0.21 -0.04 2.98 2.50 1fhsA9 TYR 83 HD2 0.05 0.01 0.02 -0.04 7.15 7.19 1fhsA9 TYR 83 HE2 0.09 -0.04 -0.02 -0.04 6.85 6.84 1fhsA9 HIS 84 H -0.50 0.57 -0.22 -0.55 8.41 7.72 1fhsA9 HIS 84 HA -0.43 -0.04 0.39 -0.75 4.63 3.80 1fhsA9 HIS 84 HB2 -0.39 0.05 -0.04 -0.04 3.26 2.85 1fhsA9 HIS 84 HB3 -0.37 0.18 -0.18 -0.04 3.20 2.78 1fhsA9 HIS 84 HD2 -0.63 0.05 -0.22 -0.04 6.97 6.12 1fhsA9 HIS 84 HE1 -0.46 0.00 -0.10 -0.04 7.75 7.15 1fhsA9 ARG 85 H -0.16 0.32 -0.46 -0.55 8.46 7.60 1fhsA9 ARG 85 HA -0.10 0.07 0.54 -0.75 4.34 4.10 1fhsA9 ARG 85 HB2 -0.05 0.19 0.05 -0.04 1.90 2.04 1fhsA9 ARG 85 HB3 -0.07 0.15 0.27 -0.04 1.80 2.11 1fhsA9 ARG 85 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 1fhsA9 ARG 85 HG3 -0.03 -0.02 -0.18 -0.04 1.67 1.39 1fhsA9 ARG 85 HD2 -0.03 0.03 0.09 -0.04 3.22 3.27 1fhsA9 ARG 85 HD3 -0.02 -0.04 0.05 -0.04 3.22 3.17 1fhsA9 SER 86 H -0.10 0.65 0.08 -0.55 8.46 8.55 1fhsA9 SER 86 HA -0.08 0.18 0.82 -0.75 4.49 4.66 1fhsA9 SER 86 HB2 -0.05 0.01 0.12 -0.04 3.95 3.98 1fhsA9 SER 86 HB3 -0.13 0.07 0.21 -0.04 3.93 4.04 1fhsA9 THR 87 H -0.24 0.24 0.01 -0.55 8.28 7.74 1fhsA9 THR 87 HA -0.42 0.07 0.05 -0.75 4.39 3.34 1fhsA9 THR 87 HB -0.44 0.40 0.03 -0.04 4.32 4.27 1fhsA9 THR 87 HG23 -0.39 -0.01 -0.60 -0.04 1.22 0.18 1fhsA9 SER 88 H -0.48 0.18 -0.09 -0.55 8.46 7.53 1fhsA9 SER 88 HA -0.29 0.07 0.50 -0.75 4.49 4.01 1fhsA9 SER 88 HB2 -0.29 0.03 -0.37 -0.04 3.95 3.27 1fhsA9 SER 88 HB3 -0.17 -0.29 0.08 -0.04 3.93 3.50 1fhsA9 VAL 89 H -0.56 0.24 -0.10 -0.55 8.24 7.27 1fhsA9 VAL 89 HA -0.69 0.07 0.25 -0.75 4.13 3.01 1fhsA9 VAL 89 HB -1.10 0.06 0.05 -0.04 2.12 1.10 1fhsA9 VAL 89 HG13 -0.56 -0.06 -0.28 -0.04 0.97 0.03 1fhsA9 VAL 89 HG23 -0.19 0.08 -0.13 -0.04 0.95 0.66 1fhsA9 SER 90 H -0.10 -0.27 -1.02 -0.55 8.46 6.53 1fhsA9 SER 90 HA 0.14 0.22 0.86 -0.75 4.49 4.96 1fhsA9 SER 90 HB2 -0.13 0.10 -0.40 -0.04 3.95 3.49 1fhsA9 SER 90 HB3 -0.12 -0.02 -0.10 -0.04 3.93 3.65 1fhsA9 ARG 91 H -0.06 -0.10 -0.05 -0.55 8.46 7.69 1fhsA9 ARG 91 HA -0.04 0.08 0.39 -0.75 4.34 4.01 1fhsA9 ARG 91 HB2 -0.03 0.27 0.10 -0.04 1.90 2.20 1fhsA9 ARG 91 HB3 -0.02 0.03 0.07 -0.04 1.80 1.84 1fhsA9 ARG 91 HG2 0.02 0.03 -0.09 -0.04 1.67 1.60 1fhsA9 ARG 91 HG3 0.03 0.01 -0.04 -0.04 1.67 1.64 1fhsA9 ARG 91 HD2 0.34 0.01 -0.21 -0.04 3.22 3.32 1fhsA9 ARG 91 HD3 0.15 -0.28 -0.43 -0.04 3.22 2.62 1fhsA9 ASN 92 H -0.01 0.30 -1.22 -0.55 8.53 7.05 1fhsA9 ASN 92 HA -0.00 0.12 0.51 -0.75 4.76 4.64 1fhsA9 ASN 92 HB2 0.05 -0.06 -0.02 -0.04 2.88 2.82 1fhsA9 ASN 92 HB3 0.04 -0.01 0.05 -0.04 2.79 2.82 1fhsA9 ASN 92 HD21 0.05 -0.07 0.05 -0.04 7.03 7.02 1fhsA9 ASN 92 HD22 -0.00 -0.02 0.07 -0.04 7.74 7.74 1fhsA9 GLN 93 H -0.03 -0.04 -0.33 -0.55 8.47 7.53 1fhsA9 GLN 93 HA 0.00 0.26 0.68 -0.75 4.36 4.55 1fhsA9 GLN 93 HB2 0.08 -0.02 -0.07 -0.04 2.15 2.11 1fhsA9 GLN 93 HB3 0.08 -0.05 0.14 -0.04 2.02 2.15 1fhsA9 GLN 93 HG2 0.16 -0.00 -0.10 -0.04 2.40 2.43 1fhsA9 GLN 93 HG3 0.07 0.24 -0.23 -0.04 2.39 2.44 1fhsA9 GLN 93 HE21 0.08 0.08 -0.13 -0.04 6.97 6.96 1fhsA9 GLN 93 HE22 0.10 -0.00 -0.09 -0.04 7.69 7.65 1fhsA9 GLN 94 H -0.04 0.22 0.06 -0.55 8.47 8.18 1fhsA9 GLN 94 HA -0.25 -0.02 0.71 -0.75 4.36 4.05 1fhsA9 GLN 94 HB2 -0.20 0.01 0.06 -0.04 2.15 1.98 1fhsA9 GLN 94 HB3 -0.33 0.05 0.00 -0.04 2.02 1.70 1fhsA9 GLN 94 HG2 -0.08 -0.12 -0.78 -0.04 2.40 1.37 1fhsA9 GLN 94 HG3 -0.10 0.00 -0.11 -0.04 2.39 2.14 1fhsA9 GLN 94 HE21 -0.24 -0.03 -0.03 -0.04 6.97 6.63 1fhsA9 GLN 94 HE22 -0.19 0.12 0.13 -0.04 7.69 7.72 1fhsA9 ILE 95 H -0.39 -0.06 0.01 -0.55 8.25 7.26 1fhsA9 ILE 95 HA -0.19 0.22 0.60 -0.75 4.18 4.06 1fhsA9 ILE 95 HB -0.30 -0.00 -0.10 -0.04 1.89 1.45 1fhsA9 ILE 95 HG12 -0.40 -0.19 -0.21 -0.04 1.49 0.66 1fhsA9 ILE 95 HG13 -0.42 0.03 -0.26 -0.04 1.21 0.52 1fhsA9 ILE 95 HG23 -0.01 0.00 -0.02 -0.04 0.93 0.86 1fhsA9 ILE 95 HD13 -0.74 -0.00 -0.21 -0.04 0.88 -0.11 1fhsA9 PHE 96 H 0.00 0.25 0.05 -0.55 8.34 8.09 1fhsA9 PHE 96 HA -0.11 0.08 0.30 -0.75 4.62 4.14 1fhsA9 PHE 96 HB2 0.03 0.02 -0.02 -0.04 3.15 3.13 1fhsA9 PHE 96 HB3 -0.00 -0.01 -0.05 -0.04 3.06 2.96 1fhsA9 PHE 96 HD2 0.01 -0.06 -0.21 -0.04 7.28 6.98 1fhsA9 PHE 96 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.26 1fhsA9 PHE 96 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.19 1fhsA9 LEU 97 H -0.06 0.20 -0.12 -0.55 8.37 7.83 1fhsA9 LEU 97 HA -0.28 0.41 1.00 -0.75 4.35 4.72 1fhsA9 LEU 97 HB2 -0.60 0.15 0.14 -0.04 1.64 1.29 1fhsA9 LEU 97 HB3 -2.20 -0.02 0.09 -0.04 1.64 -0.54 1fhsA9 LEU 97 HG -0.47 -0.14 -0.29 -0.04 1.64 0.69 1fhsA9 LEU 97 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.39 1fhsA9 LEU 97 HD23 -0.52 0.05 -0.11 -0.04 0.89 0.27 1fhsA9 ARG 98 H 0.32 0.41 -0.48 -0.55 8.46 8.16 1fhsA9 ARG 98 HA 0.54 0.16 0.41 -0.75 4.34 4.70 1fhsA9 ARG 98 HB2 0.14 -0.02 -0.02 -0.04 1.90 1.96 1fhsA9 ARG 98 HB3 0.16 0.01 0.12 -0.04 1.80 2.06 1fhsA9 ARG 98 HG2 0.19 0.17 0.10 -0.04 1.67 2.08 1fhsA9 ARG 98 HG3 0.12 -0.18 -0.75 -0.04 1.67 0.82 1fhsA9 ARG 98 HD2 0.09 0.03 -0.03 -0.04 3.22 3.27 1fhsA9 ARG 98 HD3 0.08 -0.04 -0.06 -0.04 3.22 3.17 1fhsA9 ASP 99 H 0.13 0.09 0.02 -0.55 8.40 8.09 1fhsA9 ASP 99 HA 0.07 0.05 0.32 -0.75 4.63 4.31 1fhsA9 ASP 99 HB2 0.06 0.09 -0.02 -0.04 2.71 2.80 1fhsA9 ASP 99 HB3 0.13 -0.11 -0.25 -0.04 2.70 2.43 1fhsA9 ILE 100 H 0.09 -0.03 0.22 -0.55 8.25 7.98 1fhsA9 ILE 100 HA 0.03 0.01 0.33 -0.75 4.18 3.79 1fhsA9 ILE 100 HB -0.00 -0.24 0.21 -0.04 1.89 1.81 1fhsA9 ILE 100 HG12 -0.08 -0.14 0.10 -0.04 1.49 1.33 1fhsA9 ILE 100 HG13 -0.11 0.00 -0.02 -0.04 1.21 1.04 1fhsA9 ILE 100 HG23 0.03 0.14 -0.12 -0.04 0.93 0.95 1fhsA9 ILE 100 HD13 -0.57 -0.01 -0.17 -0.04 0.88 0.10 1fhsA9 GLU 101 H 0.09 0.11 0.13 -0.55 8.60 8.39 1fhsA9 GLU 101 HA 0.07 0.05 0.68 -0.75 4.29 4.33 1fhsA9 GLU 101 HB2 0.26 0.00 0.13 -0.04 2.09 2.44 1fhsA9 GLU 101 HB3 0.11 0.07 -0.03 -0.04 1.99 2.11 1fhsA9 GLU 101 HG2 0.05 -0.05 -0.08 -0.04 2.34 2.21 1fhsA9 GLU 101 HG3 0.10 -0.03 -0.03 -0.04 2.34 2.34 1fhsA9 GLN 102 H 0.06 0.07 0.16 -0.55 8.47 8.21 1fhsA9 GLN 102 HA 0.07 0.06 0.43 -0.75 4.36 4.17 1fhsA9 GLN 102 HB2 0.04 -0.00 0.05 -0.04 2.15 2.19 1fhsA9 GLN 102 HB3 0.05 0.00 0.10 -0.04 2.02 2.12 1fhsA9 GLN 102 HG2 0.03 0.17 -0.19 -0.04 2.40 2.38 1fhsA9 GLN 102 HG3 0.03 -0.05 -0.02 -0.04 2.39 2.31 1fhsA9 GLN 102 HE21 0.03 0.01 0.06 -0.04 6.97 7.02 1fhsA9 GLN 102 HE22 0.03 -0.01 0.07 -0.04 7.69 7.74 1fhsA9 VAL 103 H 0.04 0.01 0.13 -0.55 8.24 7.88 1fhsA9 VAL 103 HA 0.01 0.18 0.34 -0.75 4.13 3.90 1fhsA9 VAL 103 HB 0.00 -0.04 0.06 -0.04 2.12 2.11 1fhsA9 VAL 103 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1fhsA9 VAL 103 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.88 1fhsA9 PRO 104 HA 0.01 0.00 0.40 -0.51 4.44 4.34 1fhsA9 PRO 104 HB2 0.01 -0.07 0.08 -0.04 2.28 2.26 1fhsA9 PRO 104 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1fhsA9 PRO 104 HG2 0.04 -0.00 0.11 -0.04 2.03 2.14 1fhsA9 PRO 104 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1fhsA9 PRO 104 HD2 0.02 -0.02 0.22 -0.04 3.68 3.86 1fhsA9 PRO 104 HD3 0.00 0.24 0.25 -0.04 3.65 4.11 1fhsA9 GLN 105 H 0.01 0.07 0.13 -0.55 8.47 8.14 1fhsA9 GLN 105 HA 0.01 -0.07 0.42 -0.75 4.36 3.96 1fhsA9 GLN 105 HB2 0.00 0.14 -0.01 -0.04 2.15 2.24 1fhsA9 GLN 105 HB3 0.00 0.08 -0.04 -0.04 2.02 2.03 1fhsA9 GLN 105 HG2 0.00 -0.09 -0.33 -0.04 2.40 1.94 1fhsA9 GLN 105 HG3 -0.00 -0.04 -0.17 -0.04 2.39 2.13 1fhsA9 GLN 105 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.96 1fhsA9 GLN 105 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1fhsA9 GLN 106 H 0.01 0.02 0.12 -0.55 8.47 8.07 1fhsA9 GLN 106 HA 0.03 0.17 0.57 -0.75 4.36 4.37 1fhsA9 GLN 106 HB2 0.04 -0.09 0.10 -0.04 2.15 2.16 1fhsA9 GLN 106 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1fhsA9 GLN 106 HG2 0.04 -0.05 0.06 -0.04 2.40 2.42 1fhsA9 GLN 106 HG3 0.07 -0.10 0.02 -0.04 2.39 2.34 1fhsA9 GLN 106 HE21 0.04 -0.21 0.07 -0.04 6.97 6.83 1fhsA9 GLN 106 HE22 0.05 0.35 0.18 -0.04 7.69 8.23 1fhsA9 PRO 107 HA 0.02 -0.03 0.41 -0.51 4.44 4.33 1fhsA9 PRO 107 HB2 0.02 -0.02 0.03 -0.04 2.28 2.26 1fhsA9 PRO 107 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1fhsA9 PRO 107 HG2 0.02 0.02 0.17 -0.04 2.03 2.20 1fhsA9 PRO 107 HG3 0.01 -0.00 0.10 -0.04 2.03 2.11 1fhsA9 PRO 107 HD2 0.03 0.04 0.23 -0.04 3.68 3.94 1fhsA9 PRO 107 HD3 0.02 0.27 0.25 -0.04 3.65 4.14 1fhsA9 THR 108 H 0.03 0.08 0.15 -0.55 8.28 7.99 1fhsA9 THR 108 HA 0.05 -0.11 0.42 -0.75 4.39 3.99 1fhsA9 THR 108 HB 0.05 0.29 0.00 -0.04 4.32 4.63 1fhsA9 THR 108 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.16 1fhsA9 TYR 109 H 0.09 0.03 0.07 -0.55 8.29 7.92 1fhsA9 TYR 109 HA -0.00 -0.11 0.40 -0.75 4.56 4.10 1fhsA9 TYR 109 HB2 -0.00 -0.04 -0.11 -0.04 3.06 2.86 1fhsA9 TYR 109 HB3 -0.00 0.38 0.05 -0.04 2.98 3.37 1fhsA9 TYR 109 HD2 -0.00 0.06 -0.09 -0.04 7.15 7.08 1fhsA9 TYR 109 HE2 -0.00 0.03 -0.07 -0.04 6.85 6.76 1fhsA9 VAL 110 H -0.47 0.08 0.02 -0.55 8.24 7.32 1fhsA9 VAL 110 HA -0.18 0.13 0.44 -0.75 4.13 3.77 1fhsA9 VAL 110 HB -0.04 0.33 -0.27 -0.04 2.12 2.09 1fhsA9 VAL 110 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.78 1fhsA9 VAL 110 HG23 -0.04 -0.02 0.11 -0.04 0.95 0.96 1fhsA9 GLN 111 H -0.99 0.18 -0.01 -0.55 8.47 7.11 1fhsA9 GLN 111 HA -0.18 0.29 1.00 -0.75 4.36 4.73 1fhsA9 GLN 111 HB2 -0.36 0.01 0.13 -0.04 2.15 1.89 1fhsA9 GLN 111 HB3 -0.15 0.05 0.19 -0.04 2.02 2.07 1fhsA9 GLN 111 HG2 -0.15 0.13 -0.09 -0.04 2.40 2.25 1fhsA9 GLN 111 HG3 -0.29 -0.23 -0.21 -0.04 2.39 1.62 1fhsA9 GLN 111 HE21 -0.07 0.02 0.04 -0.04 6.97 6.91 1fhsA9 GLN 111 HE22 -0.04 0.01 0.02 -0.04 7.69 7.63 1fhsA9 ALA 112 H -0.14 0.15 -0.34 -0.55 8.40 7.52 1fhsA9 ALA 112 HA -0.01 0.29 0.76 -0.75 4.34 4.62 1fhsA9 ALA 112 HB3 0.13 0.03 -0.06 -0.04 1.41 1.47