============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 27 0.900 16.046 5.882 32.813 -99.200 -91.000 TYR 54 0.840 20.732 11.848 32.485 -99.200 -91.000 PHE 87 1.000 10.482 19.758 -1.426 -99.200 -91.000 PHE 99 1.000 22.437 8.196 3.509 -99.200 -91.000 TYR 114 0.840 20.455 -6.302 19.164 -99.200 -91.000 TYR 133 0.840 6.620 19.839 7.851 -99.200 -91.000 TYR 149 0.840 16.975 -6.623 -0.263 -99.200 -91.000 PHE 165 1.000 -3.665 15.813 12.667 -99.200 -91.000 TYR 185 0.840 -5.955 14.870 22.240 -99.200 -91.000 TYR 193 0.840 2.568 -0.460 23.397 -99.200 -91.000 PHE 197 1.000 6.377 -5.236 19.007 -99.200 -91.000 TYR 205 0.840 11.002 -13.480 10.470 -99.200 -91.000 HIS 212 0.900 1.222 4.345 8.587 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f9iA1 MET 1 HA 0.04 -0.03 0.20 -0.75 4.52 3.98 3f9iA1 MET 1 HB2 0.06 -0.02 0.05 -0.04 2.15 2.19 3f9iA1 MET 1 HB3 0.08 -0.06 0.06 -0.04 2.03 2.07 3f9iA1 MET 1 HG2 0.10 -0.01 -0.14 -0.04 2.63 2.53 3f9iA1 MET 1 HG3 0.06 -0.00 0.01 -0.04 2.56 2.59 3f9iA1 MET 1 HE3 0.17 0.00 -0.05 -0.04 2.10 2.19 3f9iA1 ILE 2 H 0.07 0.14 0.05 -0.55 8.25 7.96 3f9iA1 ILE 2 HA 0.06 0.05 0.50 -0.75 4.18 4.04 3f9iA1 ILE 2 HB 0.09 -0.02 0.12 -0.04 1.89 2.04 3f9iA1 ILE 2 HG12 0.15 0.03 -0.10 -0.04 1.49 1.53 3f9iA1 ILE 2 HG13 0.14 -0.06 -0.07 -0.04 1.21 1.18 3f9iA1 ILE 2 HG23 0.05 -0.01 -0.32 -0.04 0.93 0.60 3f9iA1 ILE 2 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.84 3f9iA1 ASP 3 H 0.03 0.21 0.24 -0.55 8.40 8.33 3f9iA1 ASP 3 HA 0.02 0.23 0.99 -0.75 4.63 5.11 3f9iA1 ASP 3 HB2 0.01 0.04 -0.10 -0.04 2.71 2.62 3f9iA1 ASP 3 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 3f9iA1 LEU 4 H 0.01 0.83 0.27 -0.55 8.37 8.93 3f9iA1 LEU 4 HA 0.01 0.18 0.83 -0.75 4.35 4.62 3f9iA1 LEU 4 HB2 0.01 0.05 -0.21 -0.04 1.64 1.45 3f9iA1 LEU 4 HB3 0.02 -0.06 0.01 -0.04 1.64 1.56 3f9iA1 LEU 4 HG 0.02 -0.04 -0.34 -0.04 1.64 1.24 3f9iA1 LEU 4 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 3f9iA1 LEU 4 HD23 0.02 0.06 -0.25 -0.04 0.89 0.69 3f9iA1 THR 5 H -0.01 0.02 -0.16 -0.55 8.28 7.58 3f9iA1 THR 5 HA -0.02 0.21 0.40 -0.75 4.39 4.22 3f9iA1 THR 5 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 3f9iA1 THR 5 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 3f9iA1 GLY 6 H -0.02 0.27 0.23 -0.55 8.43 8.37 3f9iA1 GLY 6 HA2 -0.02 -0.05 0.37 -0.51 4.01 3.80 3f9iA1 GLY 6 HA3 -0.03 0.13 0.70 -0.51 4.01 4.30 3f9iA1 LYS 7 H -0.00 0.52 -0.15 -0.55 8.42 8.24 3f9iA1 LYS 7 HA 0.01 0.09 0.49 -0.75 4.32 4.16 3f9iA1 LYS 7 HB2 0.03 0.03 -0.03 -0.04 1.87 1.86 3f9iA1 LYS 7 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.70 3f9iA1 LYS 7 HG2 0.00 0.09 -0.32 -0.04 1.46 1.19 3f9iA1 LYS 7 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 3f9iA1 LYS 7 HD2 0.11 -0.02 -0.06 -0.04 1.69 1.68 3f9iA1 LYS 7 HD3 -0.03 -0.02 -0.19 -0.04 1.68 1.39 3f9iA1 LYS 7 HE2 -0.05 0.05 -0.09 -0.04 2.99 2.86 3f9iA1 LYS 7 HE3 0.06 0.01 -0.03 -0.04 2.99 2.98 3f9iA1 THR 8 H 0.04 0.11 0.18 -0.55 8.28 8.06 3f9iA1 THR 8 HA 0.03 0.36 1.04 -0.75 4.39 5.06 3f9iA1 THR 8 HB 0.03 -0.12 -0.14 -0.04 4.32 4.04 3f9iA1 THR 8 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 3f9iA1 SER 9 H 0.04 0.77 0.28 -0.55 8.46 9.01 3f9iA1 SER 9 HA 0.02 0.25 1.10 -0.75 4.49 5.11 3f9iA1 SER 9 HB2 0.04 -0.06 -0.06 -0.04 3.95 3.83 3f9iA1 SER 9 HB3 0.02 -0.01 -0.12 -0.04 3.93 3.78 3f9iA1 LEU 10 H 0.01 0.77 0.41 -0.55 8.37 9.02 3f9iA1 LEU 10 HA 0.02 0.19 0.98 -0.75 4.35 4.80 3f9iA1 LEU 10 HB2 0.01 0.06 0.00 -0.04 1.64 1.68 3f9iA1 LEU 10 HB3 0.00 0.02 0.21 -0.04 1.64 1.82 3f9iA1 LEU 10 HG 0.00 -0.11 -0.35 -0.04 1.64 1.14 3f9iA1 LEU 10 HD13 0.01 0.04 -0.12 -0.04 0.93 0.83 3f9iA1 LEU 10 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.71 3f9iA1 ILE 11 H 0.02 0.71 0.34 -0.55 8.25 8.77 3f9iA1 ILE 11 HA 0.01 0.25 1.03 -0.75 4.18 4.71 3f9iA1 ILE 11 HB 0.01 -0.08 0.17 -0.04 1.89 1.95 3f9iA1 ILE 11 HG12 0.02 -0.03 -0.16 -0.04 1.49 1.28 3f9iA1 ILE 11 HG13 0.02 0.05 -0.29 -0.04 1.21 0.94 3f9iA1 ILE 11 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 3f9iA1 ILE 11 HD13 0.03 0.02 -0.18 -0.04 0.88 0.70 3f9iA1 THR 12 H 0.00 0.68 0.37 -0.55 8.28 8.79 3f9iA1 THR 12 HA 0.00 0.10 0.78 -0.75 4.39 4.52 3f9iA1 THR 12 HB -0.00 -0.14 0.11 -0.04 4.32 4.25 3f9iA1 THR 12 HG23 -0.00 0.05 -0.05 -0.04 1.22 1.17 3f9iA1 GLY 13 H 0.00 0.09 0.15 -0.55 8.43 8.13 3f9iA1 GLY 13 HA2 0.00 -0.12 0.42 -0.51 4.01 3.81 3f9iA1 GLY 13 HA3 0.00 0.07 0.39 -0.51 4.01 3.97 3f9iA1 ALA 14 H 0.00 0.71 -0.00 -0.55 8.40 8.57 3f9iA1 ALA 14 HA -0.00 0.07 0.02 -0.75 4.34 3.67 3f9iA1 ALA 14 HB3 -0.00 0.06 -0.02 -0.04 1.41 1.41 3f9iA1 SER 15 H -0.00 -0.07 -0.36 -0.55 8.46 7.48 3f9iA1 SER 15 HA -0.02 0.33 0.84 -0.75 4.49 4.89 3f9iA1 SER 15 HB2 -0.01 0.04 -0.01 -0.04 3.95 3.93 3f9iA1 SER 15 HB3 -0.01 -0.02 -0.15 -0.04 3.93 3.71 3f9iA1 SER 16 H -0.00 0.30 -0.10 -0.55 8.46 8.11 3f9iA1 SER 16 HA -0.00 0.10 0.52 -0.75 4.49 4.35 3f9iA1 SER 16 HB2 -0.00 -0.04 0.22 -0.04 3.95 4.09 3f9iA1 SER 16 HB3 -0.00 0.04 0.19 -0.04 3.93 4.12 3f9iA1 GLY 17 H -0.01 0.18 0.17 -0.55 8.43 8.22 3f9iA1 GLY 17 HA2 -0.00 0.17 0.49 -0.51 4.01 4.16 3f9iA1 GLY 17 HA3 -0.00 0.10 0.34 -0.51 4.01 3.93 3f9iA1 ILE 18 H 0.00 0.07 -0.09 -0.55 8.25 7.68 3f9iA1 ILE 18 HA 0.02 0.09 0.62 -0.75 4.18 4.14 3f9iA1 ILE 18 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 3f9iA1 ILE 18 HG12 0.02 -0.01 0.03 -0.04 1.49 1.49 3f9iA1 ILE 18 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.11 3f9iA1 ILE 18 HG23 0.01 0.04 -0.19 -0.04 0.93 0.74 3f9iA1 ILE 18 HD13 0.00 0.03 -0.01 -0.04 0.88 0.86 3f9iA1 GLY 19 H 0.00 0.02 -0.14 -0.55 8.43 7.77 3f9iA1 GLY 19 HA2 0.01 0.07 0.31 -0.51 4.01 3.88 3f9iA1 GLY 19 HA3 0.00 0.22 0.23 -0.51 4.01 3.94 3f9iA1 SER 20 H -0.00 0.51 -0.40 -0.55 8.46 8.02 3f9iA1 SER 20 HA -0.01 0.07 0.41 -0.75 4.49 4.21 3f9iA1 SER 20 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.86 3f9iA1 SER 20 HB3 -0.02 0.12 0.09 -0.04 3.93 4.07 3f9iA1 ALA 21 H 0.01 0.33 -0.34 -0.55 8.40 7.85 3f9iA1 ALA 21 HA 0.02 0.06 0.48 -0.75 4.34 4.15 3f9iA1 ALA 21 HB3 0.03 0.01 -0.00 -0.04 1.41 1.40 3f9iA1 ILE 22 H 0.02 0.58 -0.19 -0.55 8.25 8.11 3f9iA1 ILE 22 HA 0.04 -0.02 0.44 -0.75 4.18 3.89 3f9iA1 ILE 22 HB 0.02 0.17 0.11 -0.04 1.89 2.14 3f9iA1 ILE 22 HG12 0.03 -0.05 -0.07 -0.04 1.49 1.36 3f9iA1 ILE 22 HG13 0.02 0.08 -0.02 -0.04 1.21 1.25 3f9iA1 ILE 22 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.73 3f9iA1 ILE 22 HD13 0.01 -0.02 -0.18 -0.04 0.88 0.65 3f9iA1 ALA 23 H 0.01 0.55 -0.12 -0.55 8.40 8.30 3f9iA1 ALA 23 HA 0.03 0.01 0.21 -0.75 4.34 3.83 3f9iA1 ALA 23 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 3f9iA1 ARG 24 H 0.01 0.53 -0.23 -0.55 8.46 8.21 3f9iA1 ARG 24 HA 0.02 0.08 0.35 -0.75 4.34 4.04 3f9iA1 ARG 24 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 3f9iA1 ARG 24 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 3f9iA1 ARG 24 HG2 -0.04 0.03 -0.02 -0.04 1.67 1.60 3f9iA1 ARG 24 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.60 3f9iA1 ARG 24 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 3f9iA1 ARG 24 HD3 -0.00 -0.05 -0.02 -0.04 3.22 3.10 3f9iA1 LEU 25 H 0.05 0.44 -0.28 -0.55 8.37 8.04 3f9iA1 LEU 25 HA 0.06 0.03 0.34 -0.75 4.35 4.04 3f9iA1 LEU 25 HB2 0.06 -0.03 0.06 -0.04 1.64 1.69 3f9iA1 LEU 25 HB3 0.06 0.06 0.13 -0.04 1.64 1.85 3f9iA1 LEU 25 HG 0.08 0.03 -0.24 -0.04 1.64 1.47 3f9iA1 LEU 25 HD13 0.08 -0.01 -0.03 -0.04 0.93 0.94 3f9iA1 LEU 25 HD23 0.13 0.01 -0.28 -0.04 0.89 0.71 3f9iA1 LEU 26 H 0.06 0.63 -0.05 -0.55 8.37 8.46 3f9iA1 LEU 26 HA 0.05 0.02 0.26 -0.75 4.35 3.91 3f9iA1 LEU 26 HB2 0.06 0.07 -0.05 -0.04 1.64 1.68 3f9iA1 LEU 26 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.56 3f9iA1 LEU 26 HG 0.04 0.17 -0.03 -0.04 1.64 1.77 3f9iA1 LEU 26 HD13 0.03 -0.02 -0.21 -0.04 0.93 0.69 3f9iA1 LEU 26 HD23 0.03 -0.02 -0.17 -0.04 0.89 0.69 3f9iA1 HIS 27 H 0.15 0.40 -0.41 -0.55 8.41 8.00 3f9iA1 HIS 27 HA 0.03 0.34 0.46 -0.75 4.63 4.72 3f9iA1 HIS 27 HB2 0.02 -0.04 0.09 -0.04 3.26 3.30 3f9iA1 HIS 27 HB3 0.01 0.00 0.19 -0.04 3.20 3.36 3f9iA1 HIS 27 HD2 0.07 0.13 0.18 -0.04 6.97 7.31 3f9iA1 HIS 27 HE1 0.03 -0.02 0.08 -0.04 7.75 7.80 3f9iA1 LYS 28 H 0.12 0.70 -0.01 -0.55 8.42 8.68 3f9iA1 LYS 28 HA 0.01 0.01 0.42 -0.75 4.32 4.00 3f9iA1 LYS 28 HB2 0.09 0.03 0.16 -0.04 1.87 2.11 3f9iA1 LYS 28 HB3 0.06 0.08 0.17 -0.04 1.79 2.06 3f9iA1 LYS 28 HG2 0.03 -0.00 -0.04 -0.04 1.46 1.41 3f9iA1 LYS 28 HG3 0.04 -0.04 0.08 -0.04 1.46 1.50 3f9iA1 LYS 28 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 3f9iA1 LYS 28 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.65 3f9iA1 LYS 28 HE2 0.04 -0.08 -0.03 -0.04 2.99 2.88 3f9iA1 LYS 28 HE3 0.05 0.10 -0.06 -0.04 2.99 3.03 3f9iA1 LEU 29 H 0.02 0.39 -0.48 -0.55 8.37 7.75 3f9iA1 LEU 29 HA 0.01 0.09 0.64 -0.75 4.35 4.34 3f9iA1 LEU 29 HB2 0.03 0.06 0.04 -0.04 1.64 1.72 3f9iA1 LEU 29 HB3 0.03 -0.12 0.12 -0.04 1.64 1.62 3f9iA1 LEU 29 HG 0.05 0.22 -0.04 -0.04 1.64 1.84 3f9iA1 LEU 29 HD13 0.07 -0.04 -0.14 -0.04 0.93 0.78 3f9iA1 LEU 29 HD23 0.05 0.05 -0.00 -0.04 0.89 0.94 3f9iA1 GLY 30 H -0.08 0.65 -0.46 -0.55 8.43 7.99 3f9iA1 GLY 30 HA2 -0.09 0.02 0.24 -0.51 4.01 3.67 3f9iA1 GLY 30 HA3 -0.04 -0.05 0.58 -0.51 4.01 3.99 3f9iA1 SER 31 H -0.02 0.51 -0.02 -0.55 8.46 8.39 3f9iA1 SER 31 HA 0.01 0.17 0.61 -0.75 4.49 4.52 3f9iA1 SER 31 HB2 0.03 -0.06 -0.05 -0.04 3.95 3.82 3f9iA1 SER 31 HB3 0.05 -0.11 -0.26 -0.04 3.93 3.56 3f9iA1 LYS 32 H 0.03 0.60 0.38 -0.55 8.42 8.87 3f9iA1 LYS 32 HA 0.11 0.24 0.78 -0.75 4.32 4.70 3f9iA1 LYS 32 HB2 0.04 -0.04 0.17 -0.04 1.87 1.99 3f9iA1 LYS 32 HB3 0.05 -0.08 -0.03 -0.04 1.79 1.69 3f9iA1 LYS 32 HG2 0.03 -0.05 0.06 -0.04 1.46 1.47 3f9iA1 LYS 32 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 3f9iA1 LYS 32 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.60 3f9iA1 LYS 32 HD3 0.01 -0.07 -0.02 -0.04 1.68 1.56 3f9iA1 LYS 32 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 3f9iA1 LYS 32 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.90 3f9iA1 VAL 33 H 0.18 0.50 0.25 -0.55 8.24 8.62 3f9iA1 VAL 33 HA 0.08 0.31 1.08 -0.75 4.13 4.84 3f9iA1 VAL 33 HB 0.07 -0.09 -0.08 -0.04 2.12 1.98 3f9iA1 VAL 33 HG13 0.12 0.07 -0.33 -0.04 0.97 0.78 3f9iA1 VAL 33 HG23 0.12 0.02 0.03 -0.04 0.95 1.09 3f9iA1 ILE 34 H 0.05 0.81 0.42 -0.55 8.25 8.98 3f9iA1 ILE 34 HA 0.07 0.19 0.98 -0.75 4.18 4.66 3f9iA1 ILE 34 HB 0.03 -0.07 0.23 -0.04 1.89 2.03 3f9iA1 ILE 34 HG12 0.03 -0.02 -0.12 -0.04 1.49 1.34 3f9iA1 ILE 34 HG13 0.04 0.02 -0.26 -0.04 1.21 0.96 3f9iA1 ILE 34 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 3f9iA1 ILE 34 HD13 0.01 0.01 -0.12 -0.04 0.88 0.75 3f9iA1 ILE 35 H 0.09 0.66 0.27 -0.55 8.25 8.71 3f9iA1 ILE 35 HA 0.03 0.17 0.95 -0.75 4.18 4.57 3f9iA1 ILE 35 HB 0.00 -0.08 -0.04 -0.04 1.89 1.73 3f9iA1 ILE 35 HG12 0.13 0.14 -0.02 -0.04 1.49 1.69 3f9iA1 ILE 35 HG13 0.05 -0.16 0.01 -0.04 1.21 1.07 3f9iA1 ILE 35 HG23 0.00 0.02 -0.19 -0.04 0.93 0.73 3f9iA1 ILE 35 HD13 -0.10 0.01 -0.12 -0.04 0.88 0.63 3f9iA1 SER 36 H 0.01 0.68 0.41 -0.55 8.46 9.01 3f9iA1 SER 36 HA 0.02 0.30 1.04 -0.75 4.49 5.10 3f9iA1 SER 36 HB2 0.01 0.07 -0.16 -0.04 3.95 3.83 3f9iA1 SER 36 HB3 0.01 0.08 0.05 -0.04 3.93 4.03 3f9iA1 GLY 37 H 0.01 0.67 0.45 -0.55 8.43 9.01 3f9iA1 GLY 37 HA2 0.00 -0.01 0.52 -0.51 4.01 4.01 3f9iA1 GLY 37 HA3 0.00 -0.05 0.52 -0.51 4.01 3.97 3f9iA1 SER 38 H 0.00 0.06 0.23 -0.55 8.46 8.22 3f9iA1 SER 38 HA 0.00 0.14 0.67 -0.75 4.49 4.55 3f9iA1 SER 38 HB2 0.00 0.04 0.10 -0.04 3.95 4.05 3f9iA1 SER 38 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 3f9iA1 ASN 39 H 0.00 0.05 -0.07 -0.55 8.53 7.97 3f9iA1 ASN 39 HA 0.00 0.20 0.74 -0.75 4.76 4.94 3f9iA1 ASN 39 HB2 0.00 0.06 0.05 -0.04 2.88 2.94 3f9iA1 ASN 39 HB3 -0.00 -0.01 0.16 -0.04 2.79 2.90 3f9iA1 ASN 39 HD21 -0.00 0.09 -0.00 -0.04 7.03 7.07 3f9iA1 ASN 39 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 3f9iA1 GLU 40 H 0.01 0.35 0.07 -0.55 8.60 8.48 3f9iA1 GLU 40 HA 0.01 0.09 0.26 -0.75 4.29 3.90 3f9iA1 GLU 40 HB2 0.01 0.06 0.07 -0.04 2.09 2.20 3f9iA1 GLU 40 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 3f9iA1 GLU 40 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 3f9iA1 GLU 40 HG3 0.02 0.00 -0.03 -0.04 2.34 2.29 3f9iA1 GLU 41 H 0.00 0.09 -0.14 -0.55 8.60 8.01 3f9iA1 GLU 41 HA 0.00 0.13 0.29 -0.75 4.29 3.96 3f9iA1 GLU 41 HB2 0.00 0.01 0.09 -0.04 2.09 2.15 3f9iA1 GLU 41 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 3f9iA1 GLU 41 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 3f9iA1 GLU 41 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 3f9iA1 LYS 42 H -0.00 0.04 -0.26 -0.55 8.42 7.64 3f9iA1 LYS 42 HA -0.01 0.12 0.50 -0.75 4.32 4.17 3f9iA1 LYS 42 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 3f9iA1 LYS 42 HB3 -0.01 0.08 0.00 -0.04 1.79 1.82 3f9iA1 LYS 42 HG2 -0.01 0.07 -0.00 -0.04 1.46 1.48 3f9iA1 LYS 42 HG3 -0.00 -0.09 -0.00 -0.04 1.46 1.32 3f9iA1 LYS 42 HD2 -0.00 -0.08 -0.01 -0.04 1.69 1.56 3f9iA1 LYS 42 HD3 -0.01 0.10 -0.00 -0.04 1.68 1.73 3f9iA1 LYS 42 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.97 3f9iA1 LYS 42 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3f9iA1 LEU 43 H -0.00 0.53 -0.13 -0.55 8.37 8.23 3f9iA1 LEU 43 HA -0.02 0.04 0.34 -0.75 4.35 3.96 3f9iA1 LEU 43 HB2 0.01 0.10 0.04 -0.04 1.64 1.75 3f9iA1 LEU 43 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 3f9iA1 LEU 43 HG 0.00 -0.03 -0.16 -0.04 1.64 1.40 3f9iA1 LEU 43 HD13 0.01 -0.05 -0.39 -0.04 0.93 0.46 3f9iA1 LEU 43 HD23 0.00 0.02 -0.37 -0.04 0.89 0.50 3f9iA1 LYS 44 H 0.00 0.47 -0.31 -0.55 8.42 8.03 3f9iA1 LYS 44 HA 0.03 0.03 0.30 -0.75 4.32 3.93 3f9iA1 LYS 44 HB2 0.01 0.10 0.12 -0.04 1.87 2.06 3f9iA1 LYS 44 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.76 3f9iA1 LYS 44 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.42 3f9iA1 LYS 44 HG3 0.03 0.10 -0.03 -0.04 1.46 1.51 3f9iA1 LYS 44 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.56 3f9iA1 LYS 44 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 3f9iA1 LYS 44 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3f9iA1 LYS 44 HE3 0.02 -0.07 -0.06 -0.04 2.99 2.84 3f9iA1 SER 45 H -0.02 0.32 -0.17 -0.55 8.46 8.04 3f9iA1 SER 45 HA -0.03 0.05 0.46 -0.75 4.49 4.21 3f9iA1 SER 45 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.93 3f9iA1 SER 45 HB3 -0.02 0.01 0.11 -0.04 3.93 3.99 3f9iA1 LEU 46 H -0.06 0.47 -0.17 -0.55 8.37 8.07 3f9iA1 LEU 46 HA -0.10 0.03 0.57 -0.75 4.35 4.10 3f9iA1 LEU 46 HB2 -0.06 -0.02 0.08 -0.04 1.64 1.59 3f9iA1 LEU 46 HB3 -0.09 0.12 0.13 -0.04 1.64 1.76 3f9iA1 LEU 46 HG -0.16 0.02 -0.27 -0.04 1.64 1.18 3f9iA1 LEU 46 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.78 3f9iA1 LEU 46 HD23 -0.05 -0.03 -0.07 -0.04 0.89 0.70 3f9iA1 GLY 47 H -0.17 0.73 -0.05 -0.55 8.43 8.39 3f9iA1 GLY 47 HA2 -1.12 0.01 0.30 -0.51 4.01 2.68 3f9iA1 GLY 47 HA3 -0.38 0.02 0.23 -0.51 4.01 3.37 3f9iA1 ASN 48 H -0.10 0.58 -0.15 -0.55 8.53 8.31 3f9iA1 ASN 48 HA -0.02 0.02 0.38 -0.75 4.76 4.38 3f9iA1 ASN 48 HB2 -0.04 0.11 0.15 -0.04 2.88 3.05 3f9iA1 ASN 48 HB3 -0.02 -0.03 -0.04 -0.04 2.79 2.65 3f9iA1 ASN 48 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 3f9iA1 ASN 48 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 3f9iA1 ALA 49 H -0.11 0.38 -0.20 -0.55 8.40 7.92 3f9iA1 ALA 49 HA -0.06 -0.01 0.51 -0.75 4.34 4.03 3f9iA1 ALA 49 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 3f9iA1 LEU 50 H -0.30 0.39 -0.23 -0.55 8.37 7.68 3f9iA1 LEU 50 HA -0.31 0.03 0.48 -0.75 4.35 3.80 3f9iA1 LEU 50 HB2 -0.76 0.05 0.00 -0.04 1.64 0.89 3f9iA1 LEU 50 HB3 -0.71 0.07 -0.05 -0.04 1.64 0.91 3f9iA1 LEU 50 HG -0.36 0.13 -0.13 -0.04 1.64 1.24 3f9iA1 LEU 50 HD13 -0.33 -0.03 -0.15 -0.04 0.93 0.37 3f9iA1 LEU 50 HD23 -0.36 -0.01 -0.13 -0.04 0.89 0.35 3f9iA1 LYS 51 H -0.13 0.44 -0.20 -0.55 8.42 7.97 3f9iA1 LYS 51 HA 0.07 -0.01 0.37 -0.75 4.32 4.00 3f9iA1 LYS 51 HB2 0.06 0.20 -0.10 -0.04 1.87 1.99 3f9iA1 LYS 51 HB3 0.07 -0.12 -0.01 -0.04 1.79 1.69 3f9iA1 LYS 51 HG2 0.03 -0.14 0.00 -0.04 1.46 1.31 3f9iA1 LYS 51 HG3 0.00 0.36 -0.01 -0.04 1.46 1.77 3f9iA1 LYS 51 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 3f9iA1 LYS 51 HD3 0.02 0.15 -0.20 -0.04 1.68 1.61 3f9iA1 LYS 51 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3f9iA1 LYS 51 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.87 3f9iA1 ASP 52 H 0.19 0.66 0.03 -0.55 8.40 8.74 3f9iA1 ASP 52 HA 0.16 0.04 0.55 -0.75 4.63 4.63 3f9iA1 ASP 52 HB2 0.10 0.02 -0.22 -0.04 2.71 2.57 3f9iA1 ASP 52 HB3 0.13 0.06 -0.05 -0.04 2.70 2.79 3f9iA1 ASN 53 H 0.06 0.09 0.15 -0.55 8.53 8.29 3f9iA1 ASN 53 HA 0.07 -0.01 0.39 -0.75 4.76 4.45 3f9iA1 ASN 53 HB2 0.28 0.24 0.02 -0.04 2.88 3.38 3f9iA1 ASN 53 HB3 0.12 0.01 0.29 -0.04 2.79 3.16 3f9iA1 ASN 53 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.93 3f9iA1 ASN 53 HD22 0.06 0.10 -0.14 -0.04 7.74 7.72 3f9iA1 TYR 54 H -0.08 0.17 -0.01 -0.55 8.29 7.82 3f9iA1 TYR 54 HA 0.04 0.26 0.64 -0.75 4.56 4.75 3f9iA1 TYR 54 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 3f9iA1 TYR 54 HB3 -0.04 0.15 -0.19 -0.04 2.98 2.87 3f9iA1 TYR 54 HD2 -0.02 0.03 -0.48 -0.04 7.15 6.64 3f9iA1 TYR 54 HE2 -0.02 0.02 -0.31 -0.04 6.85 6.51 3f9iA1 THR 55 H 0.15 0.61 0.42 -0.55 8.28 8.91 3f9iA1 THR 55 HA -0.16 0.09 0.68 -0.75 4.39 4.24 3f9iA1 THR 55 HB 0.01 -0.01 0.02 -0.04 4.32 4.29 3f9iA1 THR 55 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3f9iA1 ILE 56 H 0.04 0.15 0.13 -0.55 8.25 8.02 3f9iA1 ILE 56 HA 0.09 0.30 0.89 -0.75 4.18 4.70 3f9iA1 ILE 56 HB 0.06 -0.01 0.08 -0.04 1.89 1.99 3f9iA1 ILE 56 HG12 0.11 0.02 -0.14 -0.04 1.49 1.44 3f9iA1 ILE 56 HG13 0.32 -0.02 -0.17 -0.04 1.21 1.30 3f9iA1 ILE 56 HG23 0.04 -0.03 -0.19 -0.04 0.93 0.72 3f9iA1 ILE 56 HD13 0.14 0.00 -0.13 -0.04 0.88 0.85 3f9iA1 GLU 57 H 0.03 0.56 0.21 -0.55 8.60 8.86 3f9iA1 GLU 57 HA 0.01 0.16 0.80 -0.75 4.29 4.50 3f9iA1 GLU 57 HB2 0.02 -0.08 0.01 -0.04 2.09 1.99 3f9iA1 GLU 57 HB3 0.01 0.01 -0.08 -0.04 1.99 1.89 3f9iA1 GLU 57 HG2 0.02 -0.03 -0.60 -0.04 2.34 1.68 3f9iA1 GLU 57 HG3 0.01 0.06 -0.19 -0.04 2.34 2.18 3f9iA1 VAL 58 H 0.01 0.22 0.06 -0.55 8.24 7.98 3f9iA1 VAL 58 HA 0.01 0.20 0.60 -0.75 4.13 4.19 3f9iA1 VAL 58 HB 0.01 0.04 0.15 -0.04 2.12 2.28 3f9iA1 VAL 58 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3f9iA1 VAL 58 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 3f9iA1 CYS 59 H 0.01 0.64 0.21 -0.55 8.50 8.81 3f9iA1 CYS 59 HA 0.00 0.14 0.78 -0.75 4.58 4.76 3f9iA1 CYS 59 HB2 0.00 0.12 -0.56 -0.04 2.97 2.50 3f9iA1 CYS 59 HB3 0.00 -0.15 -0.12 -0.04 2.97 2.67 3f9iA1 ASN 60 H 0.00 0.26 0.07 -0.55 8.53 8.31 3f9iA1 ASN 60 HA 0.00 0.10 0.98 -0.75 4.76 5.08 3f9iA1 ASN 60 HB2 0.00 0.07 0.05 -0.04 2.88 2.96 3f9iA1 ASN 60 HB3 0.00 0.03 0.17 -0.04 2.79 2.95 3f9iA1 ASN 60 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3f9iA1 ASN 60 HD22 0.00 0.02 0.10 -0.04 7.74 7.82 3f9iA1 LEU 61 H 0.00 0.15 0.05 -0.55 8.37 8.02 3f9iA1 LEU 61 HA -0.00 0.15 0.28 -0.75 4.35 4.02 3f9iA1 LEU 61 HB2 -0.00 -0.07 0.11 -0.04 1.64 1.64 3f9iA1 LEU 61 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 3f9iA1 LEU 61 HG -0.00 -0.09 0.01 -0.04 1.64 1.52 3f9iA1 LEU 61 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 3f9iA1 LEU 61 HD23 -0.00 0.01 -0.19 -0.04 0.89 0.67 3f9iA1 ALA 62 H -0.00 -0.01 -0.15 -0.55 8.40 7.70 3f9iA1 ALA 62 HA -0.01 0.07 0.28 -0.75 4.34 3.93 3f9iA1 ALA 62 HB3 -0.00 -0.00 0.03 -0.04 1.41 1.40 3f9iA1 ASN 63 H 0.00 0.25 -0.55 -0.55 8.53 7.69 3f9iA1 ASN 63 HA 0.00 0.09 0.81 -0.75 4.76 4.91 3f9iA1 ASN 63 HB2 0.00 0.01 0.06 -0.04 2.88 2.91 3f9iA1 ASN 63 HB3 0.00 0.11 0.18 -0.04 2.79 3.04 3f9iA1 ASN 63 HD21 0.00 0.04 0.00 -0.04 7.03 7.04 3f9iA1 ASN 63 HD22 0.00 0.04 0.02 -0.04 7.74 7.76 3f9iA1 LYS 64 H 0.01 0.18 0.19 -0.55 8.42 8.25 3f9iA1 LYS 64 HA 0.01 0.14 0.36 -0.75 4.32 4.08 3f9iA1 GLU 65 H 0.01 0.10 -0.06 -0.55 8.60 8.10 3f9iA1 GLU 65 HA 0.00 0.13 0.41 -0.75 4.29 4.08 3f9iA1 GLU 66 H 0.00 0.13 -0.41 -0.55 8.60 7.77 3f9iA1 GLU 66 HA -0.00 0.10 0.48 -0.75 4.29 4.11 3f9iA1 GLU 66 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 3f9iA1 GLU 66 HB3 -0.00 0.12 -0.03 -0.04 1.99 2.04 3f9iA1 GLU 66 HG2 -0.00 0.01 0.04 -0.04 2.34 2.36 3f9iA1 GLU 66 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 3f9iA1 CYS 67 H -0.00 0.46 -0.04 -0.55 8.50 8.37 3f9iA1 CYS 67 HA -0.01 -0.01 0.48 -0.75 4.58 4.28 3f9iA1 CYS 67 HB2 -0.00 0.16 0.19 -0.04 2.97 3.27 3f9iA1 CYS 67 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.83 3f9iA1 SER 68 H -0.01 0.43 -0.18 -0.55 8.46 8.15 3f9iA1 SER 68 HA -0.03 0.07 0.29 -0.75 4.49 4.07 3f9iA1 SER 68 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.98 3f9iA1 SER 68 HB3 -0.01 0.06 0.13 -0.04 3.93 4.07 3f9iA1 ASN 69 H -0.01 0.39 -0.29 -0.55 8.53 8.08 3f9iA1 ASN 69 HA -0.01 0.05 0.44 -0.75 4.76 4.49 3f9iA1 ASN 69 HB2 -0.00 0.03 0.18 -0.04 2.88 3.05 3f9iA1 ASN 69 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 3f9iA1 ASN 69 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 3f9iA1 ASN 69 HD22 -0.01 -0.06 -0.11 -0.04 7.74 7.53 3f9iA1 LEU 70 H -0.01 0.39 -0.30 -0.55 8.37 7.91 3f9iA1 LEU 70 HA -0.00 -0.03 0.20 -0.75 4.35 3.76 3f9iA1 LEU 70 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 3f9iA1 LEU 70 HB3 -0.01 0.13 0.12 -0.04 1.64 1.83 3f9iA1 LEU 70 HG -0.01 0.08 -0.28 -0.04 1.64 1.40 3f9iA1 LEU 70 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.78 3f9iA1 LEU 70 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 3f9iA1 ILE 71 H -0.02 0.24 -0.31 -0.55 8.25 7.62 3f9iA1 ILE 71 HA -0.01 0.04 0.20 -0.75 4.18 3.65 3f9iA1 ILE 71 HB -0.03 0.04 -0.00 -0.04 1.89 1.85 3f9iA1 ILE 71 HG12 -0.03 0.07 0.02 -0.04 1.49 1.51 3f9iA1 ILE 71 HG13 -0.04 0.06 -0.02 -0.04 1.21 1.16 3f9iA1 ILE 71 HG23 -0.02 0.02 -0.29 -0.04 0.93 0.59 3f9iA1 ILE 71 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 3f9iA1 SER 72 H -0.01 0.19 -0.13 -0.55 8.46 7.96 3f9iA1 SER 72 HA -0.01 0.10 0.43 -0.75 4.49 4.25 3f9iA1 SER 72 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 3f9iA1 SER 72 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 3f9iA1 LYS 73 H -0.01 0.45 -0.13 -0.55 8.42 8.17 3f9iA1 LYS 73 HA -0.00 -0.07 0.38 -0.75 4.32 3.87 3f9iA1 LYS 73 HB2 -0.00 0.19 0.05 -0.04 1.87 2.06 3f9iA1 LYS 73 HB3 -0.00 -0.03 -0.09 -0.04 1.79 1.64 3f9iA1 LYS 73 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 3f9iA1 LYS 73 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 3f9iA1 LYS 73 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 3f9iA1 LYS 73 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.55 3f9iA1 LYS 73 HE2 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3f9iA1 LYS 73 HE3 -0.00 0.10 -0.31 -0.04 2.99 2.74 3f9iA1 THR 74 H -0.01 0.49 -0.95 -0.55 8.28 7.26 3f9iA1 THR 74 HA -0.00 -0.00 0.88 -0.75 4.39 4.52 3f9iA1 THR 74 HB 0.00 -0.06 -0.02 -0.04 4.32 4.20 3f9iA1 THR 74 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.01 3f9iA1 SER 75 H 0.00 0.00 0.13 -0.55 8.46 8.05 3f9iA1 SER 75 HA -0.00 0.19 0.61 -0.75 4.49 4.53 3f9iA1 SER 75 HB2 -0.00 -0.07 0.15 -0.04 3.95 3.98 3f9iA1 SER 75 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 3f9iA1 ASN 76 H 0.00 0.00 0.13 -0.55 8.53 8.12 3f9iA1 ASN 76 HA 0.01 0.18 0.77 -0.75 4.76 4.96 3f9iA1 ASN 76 HB2 0.01 -0.05 0.06 -0.04 2.88 2.86 3f9iA1 ASN 76 HB3 0.01 0.03 0.04 -0.04 2.79 2.84 3f9iA1 ASN 76 HD21 -0.00 0.00 0.00 -0.04 7.03 7.00 3f9iA1 ASN 76 HD22 0.00 -0.04 0.05 -0.04 7.74 7.71 3f9iA1 LEU 77 H 0.02 0.29 -0.06 -0.55 8.37 8.08 3f9iA1 LEU 77 HA 0.02 0.07 0.32 -0.75 4.35 4.01 3f9iA1 LEU 77 HB2 0.01 0.11 -0.25 -0.04 1.64 1.46 3f9iA1 LEU 77 HB3 0.00 0.04 -0.02 -0.04 1.64 1.63 3f9iA1 LEU 77 HG -0.00 -0.01 -0.34 -0.04 1.64 1.25 3f9iA1 LEU 77 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 3f9iA1 LEU 77 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 3f9iA1 ASP 78 H 0.05 0.53 0.29 -0.55 8.40 8.72 3f9iA1 ASP 78 HA 0.11 0.27 1.01 -0.75 4.63 5.27 3f9iA1 ASP 78 HB2 0.12 -0.01 0.11 -0.04 2.71 2.89 3f9iA1 ASP 78 HB3 0.37 0.05 0.07 -0.04 2.70 3.14 3f9iA1 ILE 79 H 0.02 0.35 0.28 -0.55 8.25 8.36 3f9iA1 ILE 79 HA -0.03 0.38 1.10 -0.75 4.18 4.87 3f9iA1 ILE 79 HB 0.02 -0.11 0.06 -0.04 1.89 1.82 3f9iA1 ILE 79 HG12 -0.00 0.16 -0.07 -0.04 1.49 1.54 3f9iA1 ILE 79 HG13 0.06 -0.14 -0.62 -0.04 1.21 0.47 3f9iA1 ILE 79 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.63 3f9iA1 ILE 79 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 3f9iA1 LEU 80 H -0.04 0.86 0.44 -0.55 8.37 9.09 3f9iA1 LEU 80 HA -0.01 0.20 1.08 -0.75 4.35 4.87 3f9iA1 LEU 80 HB2 -0.02 0.04 0.04 -0.04 1.64 1.65 3f9iA1 LEU 80 HB3 -0.03 0.03 0.19 -0.04 1.64 1.79 3f9iA1 LEU 80 HG -0.02 -0.09 -0.42 -0.04 1.64 1.07 3f9iA1 LEU 80 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 3f9iA1 LEU 80 HD23 -0.04 -0.01 -0.19 -0.04 0.89 0.61 3f9iA1 VAL 81 H -0.00 0.86 0.36 -0.55 8.24 8.90 3f9iA1 VAL 81 HA -0.01 0.34 1.09 -0.75 4.13 4.79 3f9iA1 VAL 81 HB 0.00 -0.08 0.17 -0.04 2.12 2.17 3f9iA1 VAL 81 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.72 3f9iA1 VAL 81 HG23 -0.00 0.02 -0.27 -0.04 0.95 0.66 3f9iA1 CYS 82 H -0.01 0.74 0.24 -0.55 8.50 8.92 3f9iA1 CYS 82 HA -0.01 -0.01 0.82 -0.75 4.58 4.63 3f9iA1 CYS 82 HB2 -0.01 0.00 0.25 -0.04 2.97 3.18 3f9iA1 CYS 82 HB3 -0.00 0.02 0.01 -0.04 2.97 2.96 3f9iA1 ASN 83 H -0.00 0.17 0.03 -0.55 8.53 8.19 3f9iA1 ASN 83 HA -0.00 0.14 0.81 -0.75 4.76 4.95 3f9iA1 ASN 83 HB2 0.00 0.12 -0.07 -0.04 2.88 2.89 3f9iA1 ASN 83 HB3 0.00 0.07 -0.00 -0.04 2.79 2.82 3f9iA1 ASN 83 HD21 0.01 -0.02 -0.14 -0.04 7.03 6.84 3f9iA1 ASN 83 HD22 0.00 0.15 -0.06 -0.04 7.74 7.79 3f9iA1 ALA 84 H 0.00 0.22 0.08 -0.55 8.40 8.15 3f9iA1 ALA 84 HA 0.01 0.09 0.62 -0.75 4.34 4.30 3f9iA1 ALA 84 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3f9iA1 GLY 85 H 0.01 -0.01 -0.09 -0.55 8.43 7.79 3f9iA1 GLY 85 HA2 0.00 0.10 0.06 -0.51 4.01 3.66 3f9iA1 GLY 85 HA3 0.01 0.12 0.09 -0.51 4.01 3.72 3f9iA1 ASP 99 HA 0.05 -0.02 0.27 -0.75 4.63 4.18 3f9iA1 PHE 100 H 0.18 0.21 0.12 -0.55 8.34 8.30 3f9iA1 PHE 100 HA -0.06 0.05 0.65 -0.75 4.62 4.50 3f9iA1 PHE 100 HB2 -0.02 0.05 0.17 -0.04 3.15 3.31 3f9iA1 PHE 100 HB3 -0.03 -0.01 0.13 -0.04 3.06 3.12 3f9iA1 PHE 100 HD2 -0.03 -0.04 -0.10 -0.04 7.28 7.07 3f9iA1 PHE 100 HE2 -0.02 0.05 -0.16 -0.04 7.38 7.21 3f9iA1 PHE 100 HZ -0.02 0.07 -0.04 -0.04 7.32 7.28 3f9iA1 ASP 101 H 0.15 0.15 -0.07 -0.55 8.40 8.08 3f9iA1 ASP 101 HA 0.05 0.08 0.20 -0.75 4.63 4.21 3f9iA1 ASP 101 HB2 0.04 0.00 0.04 -0.04 2.71 2.75 3f9iA1 ASP 101 HB3 0.02 0.06 -0.01 -0.04 2.70 2.74 3f9iA1 LYS 102 H -0.04 0.12 -0.45 -0.55 8.42 7.50 3f9iA1 LYS 102 HA -0.05 0.09 0.45 -0.75 4.32 4.06 3f9iA1 LYS 102 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.92 3f9iA1 LYS 102 HB3 -0.06 0.13 0.20 -0.04 1.79 2.02 3f9iA1 LYS 102 HG2 -0.04 -0.04 0.02 -0.04 1.46 1.37 3f9iA1 LYS 102 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.46 3f9iA1 LYS 102 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 3f9iA1 LYS 102 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 3f9iA1 LYS 102 HE2 -0.03 0.05 0.14 -0.04 2.99 3.11 3f9iA1 LYS 102 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 3f9iA1 VAL 103 H -0.21 0.42 -0.29 -0.55 8.24 7.62 3f9iA1 VAL 103 HA -0.24 0.03 0.32 -0.75 4.13 3.49 3f9iA1 VAL 103 HB -0.47 0.08 0.02 -0.04 2.12 1.71 3f9iA1 VAL 103 HG13 -0.68 -0.01 -0.22 -0.04 0.97 0.02 3f9iA1 VAL 103 HG23 -0.49 0.03 -0.43 -0.04 0.95 0.02 3f9iA1 ILE 104 H -0.32 0.49 -0.16 -0.55 8.25 7.70 3f9iA1 ILE 104 HA -0.21 0.07 0.36 -0.75 4.18 3.65 3f9iA1 ILE 104 HB -0.21 0.03 0.03 -0.04 1.89 1.70 3f9iA1 ILE 104 HG12 -0.35 -0.01 -0.07 -0.04 1.49 1.02 3f9iA1 ILE 104 HG13 -0.24 0.03 -0.05 -0.04 1.21 0.91 3f9iA1 ILE 104 HG23 -0.05 0.01 -0.18 -0.04 0.93 0.66 3f9iA1 ILE 104 HD13 -0.90 0.03 -0.02 -0.04 0.88 -0.05 3f9iA1 ASP 105 H -0.09 0.54 -0.24 -0.55 8.40 8.06 3f9iA1 ASP 105 HA -0.03 -0.04 0.38 -0.75 4.63 4.19 3f9iA1 ASP 105 HB2 -0.04 0.07 0.19 -0.04 2.71 2.89 3f9iA1 ASP 105 HB3 -0.02 -0.02 0.08 -0.04 2.70 2.70 3f9iA1 ILE 106 H -0.08 0.51 -0.18 -0.55 8.25 7.95 3f9iA1 ILE 106 HA -0.02 0.05 0.54 -0.75 4.18 4.00 3f9iA1 ILE 106 HB -0.06 0.08 0.21 -0.04 1.89 2.07 3f9iA1 ILE 106 HG12 -0.04 0.22 0.11 -0.04 1.49 1.74 3f9iA1 ILE 106 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.14 3f9iA1 ILE 106 HG23 -0.02 -0.04 -0.03 -0.04 0.93 0.80 3f9iA1 ILE 106 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3f9iA1 ASN 107 H -0.09 0.74 0.14 -0.55 8.53 8.76 3f9iA1 ASN 107 HA -0.02 0.04 0.38 -0.75 4.76 4.40 3f9iA1 ASN 107 HB2 -0.12 0.17 0.11 -0.04 2.88 3.01 3f9iA1 ASN 107 HB3 -0.04 -0.00 0.08 -0.04 2.79 2.79 3f9iA1 ASN 107 HD21 0.09 0.04 0.05 -0.04 7.03 7.17 3f9iA1 ASN 107 HD22 -0.04 -0.01 0.05 -0.04 7.74 7.69 3f9iA1 LEU 108 H -0.04 0.21 -0.40 -0.55 8.37 7.59 3f9iA1 LEU 108 HA 0.00 0.19 0.94 -0.75 4.35 4.72 3f9iA1 LEU 108 HB2 -0.05 0.01 -0.16 -0.04 1.64 1.40 3f9iA1 LEU 108 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 3f9iA1 LEU 108 HG -0.02 -0.03 -0.16 -0.04 1.64 1.39 3f9iA1 LEU 108 HD13 -0.00 0.03 -0.17 -0.04 0.93 0.75 3f9iA1 LEU 108 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 3f9iA1 LYS 109 H -0.01 0.40 0.17 -0.55 8.42 8.42 3f9iA1 LYS 109 HA 0.07 0.07 0.38 -0.75 4.32 4.09 3f9iA1 LYS 109 HB2 0.01 0.10 0.23 -0.04 1.87 2.17 3f9iA1 LYS 109 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 3f9iA1 LYS 109 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 3f9iA1 LYS 109 HG3 -0.02 -0.00 -0.05 -0.04 1.46 1.35 3f9iA1 LYS 109 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 3f9iA1 LYS 109 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 3f9iA1 LYS 109 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 3f9iA1 LYS 109 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3f9iA1 ALA 110 H 0.01 0.43 -0.03 -0.55 8.40 8.27 3f9iA1 ALA 110 HA 0.02 0.03 0.49 -0.75 4.34 4.14 3f9iA1 ALA 110 HB3 0.00 0.06 0.07 -0.04 1.41 1.51 3f9iA1 ASN 111 H 0.03 0.16 -0.44 -0.55 8.53 7.73 3f9iA1 ASN 111 HA 0.01 0.00 0.32 -0.75 4.76 4.33 3f9iA1 ASN 111 HB2 0.03 0.12 -0.02 -0.04 2.88 2.97 3f9iA1 ASN 111 HB3 0.02 0.02 -0.05 -0.04 2.79 2.73 3f9iA1 ASN 111 HD21 -0.00 -0.05 -0.06 -0.04 7.03 6.87 3f9iA1 ASN 111 HD22 0.00 0.41 -0.00 -0.04 7.74 8.11 3f9iA1 PHE 112 H 0.17 0.54 -0.14 -0.55 8.34 8.36 3f9iA1 PHE 112 HA -0.01 0.04 0.43 -0.75 4.62 4.32 3f9iA1 PHE 112 HB2 -0.01 0.03 0.09 -0.04 3.15 3.22 3f9iA1 PHE 112 HB3 -0.01 0.12 0.13 -0.04 3.06 3.26 3f9iA1 PHE 112 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 3f9iA1 PHE 112 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 3f9iA1 PHE 112 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 3f9iA1 ILE 113 H 0.05 0.41 -0.27 -0.55 8.25 7.89 3f9iA1 ILE 113 HA -0.29 0.01 0.27 -0.75 4.18 3.41 3f9iA1 ILE 113 HB -0.01 0.12 0.18 -0.04 1.89 2.14 3f9iA1 ILE 113 HG12 0.02 -0.03 0.02 -0.04 1.49 1.46 3f9iA1 ILE 113 HG13 0.13 0.05 0.07 -0.04 1.21 1.42 3f9iA1 ILE 113 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 3f9iA1 ILE 113 HD13 0.04 -0.00 0.05 -0.04 0.88 0.93 3f9iA1 LEU 114 H -0.05 0.53 -0.07 -0.55 8.37 8.24 3f9iA1 LEU 114 HA -0.06 0.04 0.33 -0.75 4.35 3.91 3f9iA1 LEU 114 HB2 -0.03 0.10 0.09 -0.04 1.64 1.75 3f9iA1 LEU 114 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.50 3f9iA1 LEU 114 HG -0.02 0.17 0.02 -0.04 1.64 1.77 3f9iA1 LEU 114 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.73 3f9iA1 LEU 114 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 3f9iA1 ASN 115 H -0.09 0.63 -0.26 -0.55 8.53 8.26 3f9iA1 ASN 115 HA -0.07 0.01 0.28 -0.75 4.76 4.23 3f9iA1 ASN 115 HB2 -0.08 0.08 0.13 -0.04 2.88 2.97 3f9iA1 ASN 115 HB3 -0.06 -0.01 -0.09 -0.04 2.79 2.59 3f9iA1 ASN 115 HD21 -0.02 -0.07 -0.11 -0.04 7.03 6.79 3f9iA1 ASN 115 HD22 -0.03 -0.10 -0.09 -0.04 7.74 7.48 3f9iA1 ARG 116 H -0.36 0.74 0.02 -0.55 8.46 8.31 3f9iA1 ARG 116 HA -0.19 0.02 0.39 -0.75 4.34 3.81 3f9iA1 ARG 116 HB2 -0.93 0.04 0.11 -0.04 1.90 1.09 3f9iA1 ARG 116 HB3 -0.46 0.02 0.13 -0.04 1.80 1.44 3f9iA1 ARG 116 HG2 -0.16 -0.01 -0.09 -0.04 1.67 1.37 3f9iA1 ARG 116 HG3 -0.21 -0.01 0.01 -0.04 1.67 1.42 3f9iA1 ARG 116 HD2 -0.06 -0.02 -0.04 -0.04 3.22 3.05 3f9iA1 ARG 116 HD3 -0.30 -0.03 -0.04 -0.04 3.22 2.80 3f9iA1 GLU 117 H -0.16 0.68 -0.11 -0.55 8.60 8.46 3f9iA1 GLU 117 HA -0.08 -0.01 0.38 -0.75 4.29 3.83 3f9iA1 GLU 117 HB2 -0.07 0.11 0.11 -0.04 2.09 2.19 3f9iA1 GLU 117 HB3 -0.05 -0.03 0.04 -0.04 1.99 1.90 3f9iA1 GLU 117 HG2 -0.10 0.07 0.07 -0.04 2.34 2.34 3f9iA1 GLU 117 HG3 -0.05 -0.06 0.05 -0.04 2.34 2.23 3f9iA1 ALA 118 H -0.08 0.46 -0.27 -0.55 8.40 7.97 3f9iA1 ALA 118 HA -0.04 0.04 0.36 -0.75 4.34 3.94 3f9iA1 ALA 118 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 3f9iA1 ILE 119 H -0.07 0.62 -0.14 -0.55 8.25 8.11 3f9iA1 ILE 119 HA -0.05 0.03 0.34 -0.75 4.18 3.75 3f9iA1 ILE 119 HB -0.07 0.12 0.17 -0.04 1.89 2.07 3f9iA1 ILE 119 HG12 -0.04 0.00 -0.07 -0.04 1.49 1.34 3f9iA1 ILE 119 HG13 -0.06 0.08 -0.00 -0.04 1.21 1.19 3f9iA1 ILE 119 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 3f9iA1 ILE 119 HD13 -0.04 -0.04 -0.14 -0.04 0.88 0.62 3f9iA1 LYS 120 H -0.05 0.50 -0.13 -0.55 8.42 8.18 3f9iA1 LYS 120 HA -0.02 -0.02 0.43 -0.75 4.32 3.96 3f9iA1 LYS 120 HB2 -0.04 0.17 0.14 -0.04 1.87 2.10 3f9iA1 LYS 120 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 3f9iA1 LYS 120 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.38 3f9iA1 LYS 120 HG3 -0.05 0.15 0.04 -0.04 1.46 1.57 3f9iA1 LYS 120 HD2 -0.03 0.02 -0.00 -0.04 1.69 1.64 3f9iA1 LYS 120 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3f9iA1 LYS 120 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 3f9iA1 LYS 120 HE3 -0.07 0.03 -0.16 -0.04 2.99 2.75 3f9iA1 LYS 121 H -0.03 0.37 -0.28 -0.55 8.42 7.93 3f9iA1 LYS 121 HA -0.01 0.01 0.63 -0.75 4.32 4.19 3f9iA1 LYS 121 HB2 -0.02 0.10 0.18 -0.04 1.87 2.10 3f9iA1 LYS 121 HB3 -0.01 0.01 0.02 -0.04 1.79 1.77 3f9iA1 LYS 121 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 3f9iA1 LYS 121 HG3 -0.02 0.01 0.00 -0.04 1.46 1.41 3f9iA1 LYS 121 HD2 -0.01 -0.10 -0.18 -0.04 1.69 1.35 3f9iA1 LYS 121 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.58 3f9iA1 LYS 121 HE2 -0.01 0.18 0.11 -0.04 2.99 3.23 3f9iA1 LYS 121 HE3 -0.01 0.05 0.12 -0.04 2.99 3.11 3f9iA1 MET 122 H -0.02 0.65 0.08 -0.55 8.47 8.63 3f9iA1 MET 122 HA 0.01 0.05 0.47 -0.75 4.52 4.30 3f9iA1 MET 122 HB2 -0.04 -0.07 0.07 -0.04 2.15 2.07 3f9iA1 MET 122 HB3 -0.05 0.13 0.03 -0.04 2.03 2.10 3f9iA1 MET 122 HG2 -0.02 0.15 0.18 -0.04 2.63 2.89 3f9iA1 MET 122 HG3 -0.02 0.02 0.06 -0.04 2.56 2.58 3f9iA1 MET 122 HE3 -0.04 -0.02 -0.29 -0.04 2.10 1.71 3f9iA1 ILE 123 H -0.02 0.65 -0.15 -0.55 8.25 8.19 3f9iA1 ILE 123 HA -0.01 0.06 0.54 -0.75 4.18 4.02 3f9iA1 ILE 123 HB -0.01 0.12 0.11 -0.04 1.89 2.07 3f9iA1 ILE 123 HG12 -0.02 0.19 -0.05 -0.04 1.49 1.57 3f9iA1 ILE 123 HG13 -0.01 -0.11 -0.00 -0.04 1.21 1.05 3f9iA1 ILE 123 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.78 3f9iA1 ILE 123 HD13 -0.02 -0.03 -0.00 -0.04 0.88 0.79 3f9iA1 GLN 124 H 0.00 0.41 -0.28 -0.55 8.47 8.05 3f9iA1 GLN 124 HA 0.00 -0.03 0.31 -0.75 4.36 3.89 3f9iA1 GLN 124 HB2 0.00 0.23 0.19 -0.04 2.15 2.53 3f9iA1 GLN 124 HB3 0.00 -0.09 0.08 -0.04 2.02 1.97 3f9iA1 GLN 124 HG2 -0.00 -0.12 0.07 -0.04 2.40 2.31 3f9iA1 GLN 124 HG3 -0.00 0.05 0.11 -0.04 2.39 2.51 3f9iA1 GLN 124 HE21 -0.00 -0.04 0.06 -0.04 6.97 6.95 3f9iA1 GLN 124 HE22 0.00 -0.04 0.06 -0.04 7.69 7.67 3f9iA1 LYS 125 H 0.02 0.28 -0.23 -0.55 8.42 7.94 3f9iA1 LYS 125 HA 0.02 0.09 0.81 -0.75 4.32 4.49 3f9iA1 LYS 125 HB2 0.07 0.17 0.13 -0.04 1.87 2.20 3f9iA1 LYS 125 HB3 0.06 -0.06 0.12 -0.04 1.79 1.87 3f9iA1 LYS 125 HG2 0.02 0.04 0.00 -0.04 1.46 1.48 3f9iA1 LYS 125 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 3f9iA1 LYS 125 HD2 0.01 0.00 0.04 -0.04 1.69 1.71 3f9iA1 LYS 125 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 3f9iA1 LYS 125 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3f9iA1 LYS 125 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.89 3f9iA1 ARG 126 H 0.02 0.34 -0.30 -0.55 8.46 7.97 3f9iA1 ARG 126 HA 0.02 0.16 0.39 -0.75 4.34 4.15 3f9iA1 ARG 126 HB2 0.04 0.06 0.02 -0.04 1.90 1.97 3f9iA1 ARG 126 HB3 0.04 -0.08 0.20 -0.04 1.80 1.91 3f9iA1 ARG 126 HG2 0.01 -0.00 0.10 -0.04 1.67 1.73 3f9iA1 ARG 126 HG3 0.01 0.04 -0.05 -0.04 1.67 1.64 3f9iA1 ARG 126 HD2 0.01 -0.08 0.02 -0.04 3.22 3.13 3f9iA1 ARG 126 HD3 0.01 -0.05 -0.00 -0.04 3.22 3.14 3f9iA1 TYR 127 H 0.08 0.40 -0.09 -0.55 8.29 8.12 3f9iA1 TYR 127 HA -0.02 0.30 0.62 -0.75 4.56 4.71 3f9iA1 TYR 127 HB2 -0.01 0.09 -0.12 -0.04 3.06 2.97 3f9iA1 TYR 127 HB3 -0.01 -0.10 -0.06 -0.04 2.98 2.76 3f9iA1 TYR 127 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 3f9iA1 TYR 127 HE2 -0.02 -0.07 0.00 -0.04 6.85 6.72 3f9iA1 GLY 128 H -0.97 0.40 0.30 -0.55 8.43 7.62 3f9iA1 GLY 128 HA2 -0.37 0.17 0.45 -0.51 4.01 3.74 3f9iA1 GLY 128 HA3 -0.20 0.05 0.73 -0.51 4.01 4.07 3f9iA1 ARG 129 H -0.16 0.60 0.42 -0.55 8.46 8.76 3f9iA1 ARG 129 HA -0.16 0.20 0.95 -0.75 4.34 4.58 3f9iA1 ARG 129 HB2 -0.09 -0.11 0.20 -0.04 1.90 1.86 3f9iA1 ARG 129 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.62 3f9iA1 ARG 129 HG2 -0.32 -0.10 -0.35 -0.04 1.67 0.85 3f9iA1 ARG 129 HG3 -0.08 0.23 -0.07 -0.04 1.67 1.70 3f9iA1 ARG 129 HD2 -0.13 0.18 0.08 -0.04 3.22 3.31 3f9iA1 ARG 129 HD3 -0.19 -0.02 0.13 -0.04 3.22 3.10 3f9iA1 ILE 130 H -0.09 0.71 0.32 -0.55 8.25 8.65 3f9iA1 ILE 130 HA -0.05 0.19 1.04 -0.75 4.18 4.61 3f9iA1 ILE 130 HB -0.05 0.01 0.20 -0.04 1.89 2.01 3f9iA1 ILE 130 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.33 3f9iA1 ILE 130 HG13 -0.07 0.03 -0.37 -0.04 1.21 0.75 3f9iA1 ILE 130 HG23 -0.03 -0.04 -0.17 -0.04 0.93 0.65 3f9iA1 ILE 130 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 3f9iA1 ILE 131 H -0.03 0.76 0.32 -0.55 8.25 8.75 3f9iA1 ILE 131 HA -0.03 0.41 1.02 -0.75 4.18 4.82 3f9iA1 ILE 131 HB -0.02 -0.07 0.09 -0.04 1.89 1.85 3f9iA1 ILE 131 HG12 -0.04 -0.02 -0.21 -0.04 1.49 1.17 3f9iA1 ILE 131 HG13 -0.05 0.13 -0.46 -0.04 1.21 0.79 3f9iA1 ILE 131 HG23 -0.02 -0.03 -0.28 -0.04 0.93 0.56 3f9iA1 ILE 131 HD13 -0.05 0.03 -0.33 -0.04 0.88 0.49 3f9iA1 ASN 132 H -0.02 0.68 0.36 -0.55 8.53 9.00 3f9iA1 ASN 132 HA -0.01 0.11 1.01 -0.75 4.76 5.11 3f9iA1 ASN 132 HB2 -0.01 0.02 0.10 -0.04 2.88 2.95 3f9iA1 ASN 132 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 3f9iA1 ASN 132 HD21 -0.00 -0.00 -0.14 -0.04 7.03 6.84 3f9iA1 ASN 132 HD22 -0.00 0.03 -0.10 -0.04 7.74 7.63 3f9iA1 ILE 133 H -0.01 0.79 0.30 -0.55 8.25 8.78 3f9iA1 ILE 133 HA -0.02 0.29 1.06 -0.75 4.18 4.75 3f9iA1 ILE 133 HB -0.00 -0.10 0.19 -0.04 1.89 1.93 3f9iA1 ILE 133 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.28 3f9iA1 ILE 133 HG13 -0.01 0.02 -0.37 -0.04 1.21 0.81 3f9iA1 ILE 133 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 3f9iA1 ILE 133 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.63 3f9iA1 SER 134 H -0.02 0.49 0.36 -0.55 8.46 8.74 3f9iA1 SER 134 HA 0.00 0.04 0.64 -0.75 4.49 4.41 3f9iA1 SER 134 HB2 0.00 0.00 0.11 -0.04 3.95 4.03 3f9iA1 SER 134 HB3 -0.01 0.00 0.09 -0.04 3.93 3.98 3f9iA1 SER 135 H 0.03 0.05 0.18 -0.55 8.46 8.17 3f9iA1 SER 135 HA -0.01 0.02 0.43 -0.75 4.49 4.17 3f9iA1 SER 135 HB2 -0.01 0.03 0.11 -0.04 3.95 4.04 3f9iA1 SER 135 HB3 0.07 -0.04 0.12 -0.04 3.93 4.04 3f9iA1 ILE 136 H -0.07 -0.03 0.15 -0.55 8.25 7.75 3f9iA1 ILE 136 HA -0.14 0.30 0.42 -0.75 4.18 4.00 3f9iA1 ILE 136 HB -0.12 -0.12 0.09 -0.04 1.89 1.71 3f9iA1 ILE 136 HG12 -0.05 0.07 0.03 -0.04 1.49 1.50 3f9iA1 ILE 136 HG13 -0.05 -0.04 0.07 -0.04 1.21 1.15 3f9iA1 ILE 136 HG23 -0.20 0.16 0.04 -0.04 0.93 0.88 3f9iA1 ILE 136 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.83 3f9iA1 VAL 137 H -0.40 0.29 0.02 -0.55 8.24 7.61 3f9iA1 VAL 137 HA -0.28 0.44 0.37 -0.75 4.13 3.91 3f9iA1 VAL 137 HB -1.31 -0.17 -0.20 -0.04 2.12 0.41 3f9iA1 VAL 137 HG13 -0.10 0.07 -0.51 -0.04 0.97 0.38 3f9iA1 VAL 137 HG23 -0.16 0.05 0.02 -0.04 0.95 0.81 3f9iA1 GLY 138 H -0.16 -0.03 -0.03 -0.55 8.43 7.67 3f9iA1 GLY 138 HA2 -0.09 0.25 2.59 -0.51 4.01 6.26 3f9iA1 GLY 138 HA3 -0.12 -0.04 0.35 -0.51 4.01 3.69 3f9iA1 GLY 141 HA2 0.08 -0.06 0.12 -0.51 4.01 3.64 3f9iA1 GLY 141 HA3 0.06 -0.19 -0.44 -0.51 4.01 2.93 3f9iA1 ASN 142 H 0.08 0.09 0.07 -0.55 8.53 8.22 3f9iA1 ASN 142 HA 0.08 0.09 0.31 -0.75 4.76 4.48 3f9iA1 PRO 143 HA 0.03 0.21 0.73 -0.51 4.44 4.90 3f9iA1 PRO 143 HB2 0.04 -0.02 -0.03 -0.04 2.28 2.23 3f9iA1 PRO 143 HB3 0.03 0.03 0.06 -0.04 2.02 2.10 3f9iA1 PRO 143 HG2 0.04 0.05 -0.07 -0.04 2.03 2.01 3f9iA1 PRO 143 HG3 0.03 0.02 -0.00 -0.04 2.03 2.03 3f9iA1 PRO 143 HD2 0.04 -0.02 0.06 -0.04 3.68 3.72 3f9iA1 PRO 143 HD3 0.03 0.12 0.05 -0.04 3.65 3.81 3f9iA1 GLY 144 H 0.04 -0.07 -0.58 -0.55 8.43 7.27 3f9iA1 GLY 144 HA2 0.03 -0.07 -0.00 -0.51 4.01 3.45 3f9iA1 GLY 144 HA3 0.02 0.13 0.17 -0.51 4.01 3.82 3f9iA1 GLN 145 H 0.07 0.05 0.13 -0.55 8.47 8.17 3f9iA1 GLN 145 HA 0.09 0.13 0.56 -0.75 4.36 4.38 3f9iA1 GLN 145 HB2 0.26 -0.03 0.18 -0.04 2.15 2.51 3f9iA1 GLN 145 HB3 0.16 -0.12 0.07 -0.04 2.02 2.09 3f9iA1 GLN 145 HG2 0.09 0.04 0.08 -0.04 2.40 2.58 3f9iA1 GLN 145 HG3 0.07 0.03 0.07 -0.04 2.39 2.52 3f9iA1 GLN 145 HE21 0.06 0.04 0.04 -0.04 6.97 7.08 3f9iA1 GLN 145 HE22 0.04 0.02 0.05 -0.04 7.69 7.75 3f9iA1 ALA 146 H 0.11 0.17 0.17 -0.55 8.40 8.31 3f9iA1 ALA 146 HA 0.11 0.17 0.30 -0.75 4.34 4.16 3f9iA1 ALA 146 HB3 0.15 0.02 0.10 -0.04 1.41 1.65 3f9iA1 ASN 147 H 0.13 0.04 -0.25 -0.55 8.53 7.90 3f9iA1 ASN 147 HA -0.36 0.11 0.40 -0.75 4.76 4.16 3f9iA1 ASN 147 HB2 -0.49 0.04 0.11 -0.04 2.88 2.50 3f9iA1 ASN 147 HB3 -0.09 -0.05 0.14 -0.04 2.79 2.75 3f9iA1 ASN 147 HD21 -0.03 0.04 0.02 -0.04 7.03 7.02 3f9iA1 ASN 147 HD22 -0.12 0.17 -0.09 -0.04 7.74 7.66 3f9iA1 TYR 148 H 0.14 0.07 -0.08 -0.55 8.29 7.87 3f9iA1 TYR 148 HA -0.07 0.04 0.52 -0.75 4.56 4.29 3f9iA1 TYR 148 HB2 -0.02 -0.00 0.15 -0.04 3.06 3.15 3f9iA1 TYR 148 HB3 -0.04 0.16 -0.01 -0.04 2.98 3.05 3f9iA1 TYR 148 HD2 -0.03 -0.03 0.07 -0.04 7.15 7.12 3f9iA1 TYR 148 HE2 -0.02 0.04 0.05 -0.04 6.85 6.87 3f9iA1 CYS 149 H 0.12 0.57 -0.11 -0.55 8.50 8.52 3f9iA1 CYS 149 HA 0.05 0.10 0.53 -0.75 4.58 4.50 3f9iA1 CYS 149 HB2 0.07 0.49 0.05 -0.04 2.97 3.54 3f9iA1 CYS 149 HB3 0.07 -0.13 0.01 -0.04 2.97 2.89 3f9iA1 ALA 150 H 0.05 0.68 -0.05 -0.55 8.40 8.54 3f9iA1 ALA 150 HA 0.05 0.02 0.44 -0.75 4.34 4.09 3f9iA1 ALA 150 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 3f9iA1 SER 151 H -0.10 0.44 -0.27 -0.55 8.46 7.98 3f9iA1 SER 151 HA -0.08 0.01 0.32 -0.75 4.49 3.98 3f9iA1 SER 151 HB2 -0.11 -0.03 -0.08 -0.04 3.95 3.69 3f9iA1 SER 151 HB3 -0.23 -0.05 -0.05 -0.04 3.93 3.56 3f9iA1 LYS 152 H 0.00 0.61 -0.09 -0.55 8.42 8.39 3f9iA1 LYS 152 HA 0.01 -0.00 0.44 -0.75 4.32 4.01 3f9iA1 LYS 152 HB2 0.03 -0.02 0.14 -0.04 1.87 1.98 3f9iA1 LYS 152 HB3 0.03 0.15 0.23 -0.04 1.79 2.16 3f9iA1 LYS 152 HG2 0.03 -0.01 -0.23 -0.04 1.46 1.22 3f9iA1 LYS 152 HG3 0.02 -0.09 -0.05 -0.04 1.46 1.29 3f9iA1 LYS 152 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 3f9iA1 LYS 152 HD3 0.03 0.07 -0.04 -0.04 1.68 1.70 3f9iA1 LYS 152 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.94 3f9iA1 LYS 152 HE3 0.06 -0.09 -0.07 -0.04 2.99 2.84 3f9iA1 ALA 153 H 0.02 0.60 -0.07 -0.55 8.40 8.41 3f9iA1 ALA 153 HA 0.02 0.03 0.44 -0.75 4.34 4.08 3f9iA1 ALA 153 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 3f9iA1 GLY 154 H 0.00 0.62 -0.18 -0.55 8.43 8.32 3f9iA1 GLY 154 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 3f9iA1 GLY 154 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 3f9iA1 LEU 155 H -0.00 0.48 -0.34 -0.55 8.37 7.96 3f9iA1 LEU 155 HA 0.01 -0.02 0.33 -0.75 4.35 3.92 3f9iA1 LEU 155 HB2 -0.01 0.14 0.13 -0.04 1.64 1.87 3f9iA1 LEU 155 HB3 -0.00 0.16 0.11 -0.04 1.64 1.87 3f9iA1 LEU 155 HG -0.00 -0.04 -0.16 -0.04 1.64 1.39 3f9iA1 LEU 155 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 3f9iA1 LEU 155 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.66 3f9iA1 ILE 156 H 0.00 0.41 -0.24 -0.55 8.25 7.88 3f9iA1 ILE 156 HA -0.00 0.04 0.51 -0.75 4.18 3.98 3f9iA1 ILE 156 HB 0.01 0.10 0.19 -0.04 1.89 2.16 3f9iA1 ILE 156 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.33 3f9iA1 ILE 156 HG13 -0.01 0.15 -0.00 -0.04 1.21 1.31 3f9iA1 ILE 156 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.78 3f9iA1 ILE 156 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.73 3f9iA1 GLY 157 H 0.01 0.66 -0.03 -0.55 8.43 8.52 3f9iA1 GLY 157 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 3f9iA1 GLY 157 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 3f9iA1 MET 158 H 0.01 0.71 -0.12 -0.55 8.47 8.52 3f9iA1 MET 158 HA 0.02 -0.03 0.43 -0.75 4.52 4.19 3f9iA1 MET 158 HB2 0.02 0.02 0.09 -0.04 2.15 2.24 3f9iA1 MET 158 HB3 0.03 0.11 0.11 -0.04 2.03 2.24 3f9iA1 MET 158 HG2 0.10 -0.00 -0.20 -0.04 2.63 2.49 3f9iA1 MET 158 HG3 0.13 -0.05 0.01 -0.04 2.56 2.61 3f9iA1 MET 158 HE3 0.05 0.03 -0.17 -0.04 2.10 1.96 3f9iA1 THR 159 H 0.01 0.46 -0.38 -0.55 8.28 7.83 3f9iA1 THR 159 HA 0.01 -0.03 0.25 -0.75 4.39 3.87 3f9iA1 THR 159 HB -0.00 0.10 0.12 -0.04 4.32 4.49 3f9iA1 THR 159 HG23 -0.01 -0.03 -0.46 -0.04 1.22 0.68 3f9iA1 LYS 160 H 0.01 0.58 -0.05 -0.55 8.42 8.40 3f9iA1 LYS 160 HA 0.02 0.02 0.59 -0.75 4.32 4.19 3f9iA1 LYS 160 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 3f9iA1 LYS 160 HB3 0.01 -0.06 0.07 -0.04 1.79 1.77 3f9iA1 LYS 160 HG2 0.01 0.18 0.14 -0.04 1.46 1.75 3f9iA1 LYS 160 HG3 0.01 0.10 0.08 -0.04 1.46 1.60 3f9iA1 LYS 160 HD2 0.00 -0.05 -0.03 -0.04 1.69 1.57 3f9iA1 LYS 160 HD3 0.00 -0.04 0.03 -0.04 1.68 1.63 3f9iA1 LYS 160 HE2 0.01 0.01 0.03 -0.04 2.99 3.01 3f9iA1 LYS 160 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 3f9iA1 SER 161 H 0.02 0.56 -0.17 -0.55 8.46 8.32 3f9iA1 SER 161 HA 0.02 -0.00 0.41 -0.75 4.49 4.16 3f9iA1 SER 161 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 3f9iA1 SER 161 HB3 0.02 0.15 0.20 -0.04 3.93 4.26 3f9iA1 LEU 162 H 0.05 0.60 -0.05 -0.55 8.37 8.43 3f9iA1 LEU 162 HA 0.06 0.01 0.43 -0.75 4.35 4.09 3f9iA1 LEU 162 HB2 0.03 0.10 0.03 -0.04 1.64 1.76 3f9iA1 LEU 162 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3f9iA1 LEU 162 HG 0.10 0.09 0.03 -0.04 1.64 1.82 3f9iA1 LEU 162 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3f9iA1 LEU 162 HD23 0.12 -0.02 -0.06 -0.04 0.89 0.89 3f9iA1 SER 163 H 0.04 0.41 -0.39 -0.55 8.46 7.97 3f9iA1 SER 163 HA -0.01 0.00 0.42 -0.75 4.49 4.16 3f9iA1 SER 163 HB2 -0.00 0.12 0.27 -0.04 3.95 4.29 3f9iA1 SER 163 HB3 0.04 0.15 0.32 -0.04 3.93 4.40 3f9iA1 TYR 164 H 0.16 0.50 -0.05 -0.55 8.29 8.35 3f9iA1 TYR 164 HA -0.02 0.02 0.48 -0.75 4.56 4.28 3f9iA1 TYR 164 HB2 -0.01 0.03 0.16 -0.04 3.06 3.20 3f9iA1 TYR 164 HB3 -0.01 0.11 0.18 -0.04 2.98 3.23 3f9iA1 TYR 164 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 3f9iA1 TYR 164 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 3f9iA1 GLU 165 H 0.14 0.38 -0.26 -0.55 8.60 8.31 3f9iA1 GLU 165 HA 0.09 -0.01 0.27 -0.75 4.29 3.88 3f9iA1 GLU 165 HB2 0.10 -0.03 0.09 -0.04 2.09 2.22 3f9iA1 GLU 165 HB3 0.06 0.12 0.13 -0.04 1.99 2.27 3f9iA1 GLU 165 HG2 0.03 0.05 -0.25 -0.04 2.34 2.12 3f9iA1 GLU 165 HG3 0.05 -0.06 0.03 -0.04 2.34 2.32 3f9iA1 VAL 166 H -0.01 0.42 -0.30 -0.55 8.24 7.80 3f9iA1 VAL 166 HA -0.02 0.14 0.85 -0.75 4.13 4.34 3f9iA1 VAL 166 HB -0.04 -0.03 0.03 -0.04 2.12 2.04 3f9iA1 VAL 166 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 3f9iA1 VAL 166 HG23 -0.04 0.15 -0.17 -0.04 0.95 0.85 3f9iA1 ALA 167 H -0.08 0.33 -0.20 -0.55 8.40 7.91 3f9iA1 ALA 167 HA -0.07 0.21 0.30 -0.75 4.34 4.02 3f9iA1 ALA 167 HB3 -0.14 0.04 0.13 -0.04 1.41 1.40 3f9iA1 THR 168 H -0.08 0.14 -0.15 -0.55 8.28 7.63 3f9iA1 THR 168 HA -0.04 0.12 0.58 -0.75 4.39 4.29 3f9iA1 THR 168 HB -0.03 -0.01 0.12 -0.04 4.32 4.37 3f9iA1 THR 168 HG23 -0.07 -0.01 0.03 -0.04 1.22 1.13 3f9iA1 ARG 169 H -0.04 0.43 -0.50 -0.55 8.46 7.80 3f9iA1 ARG 169 HA -0.01 0.17 0.78 -0.75 4.34 4.53 3f9iA1 ARG 169 HB2 -0.02 0.06 0.09 -0.04 1.90 1.99 3f9iA1 ARG 169 HB3 -0.01 0.01 0.22 -0.04 1.80 1.98 3f9iA1 ARG 169 HG2 -0.01 0.05 0.01 -0.04 1.67 1.68 3f9iA1 ARG 169 HG3 -0.02 -0.11 -0.24 -0.04 1.67 1.26 3f9iA1 ARG 169 HD2 -0.01 0.02 0.06 -0.04 3.22 3.24 3f9iA1 ARG 169 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.12 3f9iA1 GLY 170 H -0.02 0.25 -0.37 -0.55 8.43 7.74 3f9iA1 GLY 170 HA2 0.00 -0.02 0.24 -0.51 4.01 3.72 3f9iA1 GLY 170 HA3 0.02 0.27 0.09 -0.51 4.01 3.89 3f9iA1 ILE 171 H -0.06 0.20 -0.45 -0.55 8.25 7.38 3f9iA1 ILE 171 HA -0.20 0.32 0.80 -0.75 4.18 4.35 3f9iA1 ILE 171 HB -0.07 -0.02 -0.10 -0.04 1.89 1.66 3f9iA1 ILE 171 HG12 -0.10 0.02 -0.43 -0.04 1.49 0.93 3f9iA1 ILE 171 HG13 -0.07 0.15 -0.52 -0.04 1.21 0.73 3f9iA1 ILE 171 HG23 -0.09 -0.05 -0.39 -0.04 0.93 0.36 3f9iA1 ILE 171 HD13 -0.04 -0.05 -0.27 -0.04 0.88 0.48 3f9iA1 THR 172 H -0.17 0.57 0.31 -0.55 8.28 8.43 3f9iA1 THR 172 HA -0.08 0.11 0.89 -0.75 4.39 4.56 3f9iA1 THR 172 HB -0.08 0.03 0.22 -0.04 4.32 4.45 3f9iA1 THR 172 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 3f9iA1 VAL 173 H -0.05 0.13 0.16 -0.55 8.24 7.93 3f9iA1 VAL 173 HA -0.05 0.27 0.99 -0.75 4.13 4.58 3f9iA1 VAL 173 HB -0.02 -0.00 0.11 -0.04 2.12 2.17 3f9iA1 VAL 173 HG13 -0.02 -0.03 -0.07 -0.04 0.97 0.81 3f9iA1 VAL 173 HG23 -0.03 0.03 -0.38 -0.04 0.95 0.52 3f9iA1 ASN 174 H -0.04 0.82 0.37 -0.55 8.53 9.13 3f9iA1 ASN 174 HA -0.03 0.11 0.93 -0.75 4.76 5.02 3f9iA1 ASN 174 HB2 -0.05 0.02 -0.06 -0.04 2.88 2.76 3f9iA1 ASN 174 HB3 -0.03 0.04 0.05 -0.04 2.79 2.80 3f9iA1 ASN 174 HD21 -0.08 0.57 -0.05 -0.04 7.03 7.42 3f9iA1 ASN 174 HD22 -0.08 0.03 -0.15 -0.04 7.74 7.50 3f9iA1 ALA 175 H -0.04 0.70 0.40 -0.55 8.40 8.92 3f9iA1 ALA 175 HA -0.03 0.25 1.03 -0.75 4.34 4.83 3f9iA1 ALA 175 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 3f9iA1 VAL 176 H -0.04 0.49 0.25 -0.55 8.24 8.40 3f9iA1 VAL 176 HA -0.07 0.19 0.87 -0.75 4.13 4.37 3f9iA1 VAL 176 HB -0.02 -0.06 0.07 -0.04 2.12 2.07 3f9iA1 VAL 176 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 3f9iA1 VAL 176 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.71 3f9iA1 ALA 177 H -0.14 0.71 0.13 -0.55 8.40 8.55 3f9iA1 ALA 177 HA -0.05 0.19 0.91 -0.75 4.34 4.64 3f9iA1 ALA 177 HB3 -0.18 -0.01 -0.03 -0.04 1.41 1.14 3f9iA1 PRO 178 HA 0.03 0.04 0.66 -0.51 4.44 4.66 3f9iA1 PRO 178 HB2 -0.02 0.11 -0.09 -0.04 2.28 2.24 3f9iA1 PRO 178 HB3 0.02 -0.08 0.03 -0.04 2.02 1.94 3f9iA1 PRO 178 HG2 -0.01 0.04 0.01 -0.04 2.03 2.02 3f9iA1 PRO 178 HG3 0.00 -0.07 -0.01 -0.04 2.03 1.91 3f9iA1 PRO 178 HD2 -0.02 0.31 0.13 -0.04 3.68 4.06 3f9iA1 PRO 178 HD3 -0.02 0.19 -0.02 -0.04 3.65 3.76 3f9iA1 GLY 179 H 0.05 0.49 0.11 -0.55 8.43 8.53 3f9iA1 GLY 179 HA2 -0.04 0.19 0.65 -0.51 4.01 4.31 3f9iA1 GLY 179 HA3 0.07 -0.06 0.44 -0.51 4.01 3.95 3f9iA1 PHE 180 H 0.26 0.18 0.13 -0.55 8.34 8.36 3f9iA1 PHE 180 HA 0.02 0.20 0.65 -0.75 4.62 4.75 3f9iA1 PHE 180 HB2 0.05 0.00 0.13 -0.04 3.15 3.30 3f9iA1 PHE 180 HB3 0.07 -0.03 -0.08 -0.04 3.06 2.98 3f9iA1 PHE 180 HD2 0.02 -0.05 -0.07 -0.04 7.28 7.14 3f9iA1 PHE 180 HE2 -0.00 -0.04 -0.14 -0.04 7.38 7.16 3f9iA1 PHE 180 HZ -0.01 0.13 -0.28 -0.04 7.32 7.12 3f9iA1 ILE 181 H 0.05 0.25 0.16 -0.55 8.25 8.16 3f9iA1 ILE 181 HA 0.15 0.17 0.75 -0.75 4.18 4.50 3f9iA1 ILE 181 HB 0.02 0.01 -0.03 -0.04 1.89 1.84 3f9iA1 ILE 181 HG12 0.03 0.13 -0.37 -0.04 1.49 1.24 3f9iA1 ILE 181 HG13 0.03 -0.02 -0.18 -0.04 1.21 1.00 3f9iA1 ILE 181 HG23 0.05 -0.01 -0.49 -0.04 0.93 0.44 3f9iA1 ILE 181 HD13 0.09 0.05 -0.33 -0.04 0.88 0.64 3f9iA1 LYS 182 H 0.07 0.63 0.19 -0.55 8.42 8.75 3f9iA1 LYS 182 HA -0.23 0.09 0.08 -0.75 4.32 3.51 3f9iA1 LYS 182 HB2 -0.60 0.10 0.06 -0.04 1.87 1.38 3f9iA1 LYS 182 HB3 -0.12 -0.08 0.14 -0.04 1.79 1.69 3f9iA1 LYS 182 HG2 -0.20 -0.03 0.05 -0.04 1.46 1.24 3f9iA1 LYS 182 HG3 -0.42 0.02 0.07 -0.04 1.46 1.09 3f9iA1 LYS 182 HD2 -1.28 0.02 0.00 -0.04 1.69 0.39 3f9iA1 LYS 182 HD3 -0.22 -0.01 0.00 -0.04 1.68 1.41 3f9iA1 LYS 182 HE2 -0.08 0.02 0.00 -0.04 2.99 2.89 3f9iA1 LYS 182 HE3 -0.09 -0.01 0.01 -0.04 2.99 2.85 3f9iA1 LEU 189 HA -0.00 -0.09 0.20 -0.75 4.35 3.70 3f9iA1 ASN 190 H -0.01 0.05 0.18 -0.55 8.53 8.20 3f9iA1 ASN 190 HA -0.00 0.26 0.62 -0.75 4.76 4.88 3f9iA1 ASN 190 HB2 -0.00 0.04 0.19 -0.04 2.88 3.06 3f9iA1 ASN 190 HB3 -0.00 0.11 0.09 -0.04 2.79 2.95 3f9iA1 ASN 190 HD21 -0.00 0.05 0.07 -0.04 7.03 7.10 3f9iA1 ASN 190 HD22 -0.00 0.03 0.17 -0.04 7.74 7.90 3f9iA1 GLU 191 H -0.00 0.24 0.12 -0.55 8.60 8.40 3f9iA1 GLU 191 HA -0.01 0.07 0.22 -0.75 4.29 3.83 3f9iA1 LYS 192 H -0.01 0.01 -0.44 -0.55 8.42 7.43 3f9iA1 LYS 192 HA -0.01 0.14 0.63 -0.75 4.32 4.32 3f9iA1 GLN 193 H -0.01 0.07 0.04 -0.55 8.47 8.03 3f9iA1 GLN 193 HA -0.02 0.04 0.26 -0.75 4.36 3.88 3f9iA1 GLN 193 HB2 -0.01 0.01 0.22 -0.04 2.15 2.32 3f9iA1 GLN 193 HB3 -0.01 0.06 0.03 -0.04 2.02 2.06 3f9iA1 GLN 193 HG2 0.00 0.05 0.07 -0.04 2.40 2.48 3f9iA1 GLN 193 HG3 -0.00 -0.07 0.11 -0.04 2.39 2.39 3f9iA1 GLN 193 HE21 0.01 0.05 0.03 -0.04 6.97 7.01 3f9iA1 GLN 193 HE22 0.01 0.02 0.04 -0.04 7.69 7.71 3f9iA1 ARG 194 H -0.03 0.29 -0.33 -0.55 8.46 7.84 3f9iA1 ARG 194 HA -0.08 0.05 0.42 -0.75 4.34 3.98 3f9iA1 GLU 195 H -0.03 0.39 -0.07 -0.55 8.60 8.35 3f9iA1 GLU 195 HA -0.04 0.00 0.36 -0.75 4.29 3.86 3f9iA1 GLU 195 HB2 -0.02 -0.01 0.19 -0.04 2.09 2.22 3f9iA1 GLU 195 HB3 -0.02 0.18 0.30 -0.04 1.99 2.40 3f9iA1 GLU 195 HG2 -0.02 -0.06 0.01 -0.04 2.34 2.24 3f9iA1 GLU 195 HG3 -0.02 0.02 -0.26 -0.04 2.34 2.04 3f9iA1 ALA 196 H -0.04 0.47 -0.31 -0.55 8.40 7.98 3f9iA1 ALA 196 HA -0.04 -0.01 0.28 -0.75 4.34 3.83 3f9iA1 ALA 196 HB3 -0.03 0.04 0.04 -0.04 1.41 1.41 3f9iA1 ILE 197 H -0.14 0.39 -0.08 -0.55 8.25 7.87 3f9iA1 ILE 197 HA -0.25 0.02 0.33 -0.75 4.18 3.52 3f9iA1 ILE 197 HB -0.39 0.01 0.20 -0.04 1.89 1.67 3f9iA1 ILE 197 HG12 -0.46 0.03 -0.02 -0.04 1.49 1.00 3f9iA1 ILE 197 HG13 -0.20 0.09 0.10 -0.04 1.21 1.16 3f9iA1 ILE 197 HG23 -1.61 -0.01 -0.17 -0.04 0.93 -0.90 3f9iA1 ILE 197 HD13 -0.25 -0.04 -0.06 -0.04 0.88 0.49 3f9iA1 VAL 198 H -0.15 0.68 0.02 -0.55 8.24 8.24 3f9iA1 VAL 198 HA -0.12 -0.05 0.03 -0.75 4.13 3.23 3f9iA1 VAL 198 HB -0.06 0.03 -0.00 -0.04 2.12 2.04 3f9iA1 VAL 198 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.65 3f9iA1 VAL 198 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 3f9iA1 GLN 199 H -0.07 0.52 -0.33 -0.55 8.47 8.05 3f9iA1 GLN 199 HA -0.03 0.01 0.49 -0.75 4.36 4.08 3f9iA1 GLN 199 HB2 -0.03 0.06 0.10 -0.04 2.15 2.23 3f9iA1 GLN 199 HB3 -0.03 0.15 0.04 -0.04 2.02 2.14 3f9iA1 GLN 199 HG2 -0.02 0.00 0.03 -0.04 2.40 2.37 3f9iA1 GLN 199 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.28 3f9iA1 GLN 199 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.82 3f9iA1 GLN 199 HE22 -0.01 0.01 -0.06 -0.04 7.69 7.59 3f9iA1 LYS 200 H -0.06 0.69 -0.04 -0.55 8.42 8.45 3f9iA1 LYS 200 HA 0.00 0.06 0.72 -0.75 4.32 4.34 3f9iA1 ILE 201 H -0.03 0.46 -0.42 -0.55 8.25 7.71 3f9iA1 ILE 201 HA 0.03 0.14 0.82 -0.75 4.18 4.41 3f9iA1 ILE 201 HB -0.02 0.01 0.12 -0.04 1.89 1.96 3f9iA1 ILE 201 HG12 0.12 -0.02 -0.11 -0.04 1.49 1.44 3f9iA1 ILE 201 HG13 -0.04 0.10 -0.24 -0.04 1.21 0.98 3f9iA1 ILE 201 HG23 0.03 0.03 0.02 -0.04 0.93 0.97 3f9iA1 ILE 201 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.64 3f9iA1 PRO 202 HA -0.01 0.07 0.36 -0.51 4.44 4.35 3f9iA1 PRO 202 HB2 -0.00 0.01 0.14 -0.04 2.28 2.39 3f9iA1 PRO 202 HB3 -0.00 -0.03 0.07 -0.04 2.02 2.01 3f9iA1 PRO 202 HG2 0.00 0.07 0.02 -0.04 2.03 2.08 3f9iA1 PRO 202 HG3 0.00 0.02 0.03 -0.04 2.03 2.04 3f9iA1 PRO 202 HD2 0.02 -0.06 -0.25 -0.04 3.68 3.34 3f9iA1 PRO 202 HD3 0.01 0.35 -0.04 -0.04 3.65 3.94 3f9iA1 LEU 203 H -0.00 0.41 -0.02 -0.55 8.37 8.21 3f9iA1 LEU 203 HA -0.02 0.01 0.40 -0.75 4.35 3.98 3f9iA1 LEU 203 HB2 -0.01 0.06 0.21 -0.04 1.64 1.86 3f9iA1 LEU 203 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.47 3f9iA1 LEU 203 HG -0.02 0.04 0.07 -0.04 1.64 1.69 3f9iA1 LEU 203 HD13 -0.00 -0.05 -0.00 -0.04 0.93 0.84 3f9iA1 LEU 203 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3f9iA1 GLY 204 H -0.03 0.26 -0.31 -0.55 8.43 7.80 3f9iA1 GLY 204 HA2 -0.04 0.22 0.28 -0.51 4.01 3.96 3f9iA1 GLY 204 HA3 -0.05 0.05 0.37 -0.51 4.01 3.88 3f9iA1 THR 205 H -0.07 0.06 -0.28 -0.55 8.28 7.44 3f9iA1 THR 205 HA -0.17 0.14 0.75 -0.75 4.39 4.35 3f9iA1 THR 205 HB -0.21 0.07 -0.19 -0.04 4.32 3.95 3f9iA1 THR 205 HG23 -0.18 0.03 -0.17 -0.04 1.22 0.85 3f9iA1 TYR 206 H -0.51 0.08 0.11 -0.55 8.29 7.41 3f9iA1 TYR 206 HA 0.08 0.14 0.61 -0.75 4.56 4.63 3f9iA1 TYR 206 HB2 0.07 0.04 -0.08 -0.04 3.06 3.05 3f9iA1 TYR 206 HB3 0.03 -0.02 -0.01 -0.04 2.98 2.94 3f9iA1 TYR 206 HD2 0.01 0.12 -0.26 -0.04 7.15 6.98 3f9iA1 TYR 206 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 3f9iA1 GLY 207 H 0.23 0.83 0.36 -0.55 8.43 9.29 3f9iA1 GLY 207 HA2 0.10 0.13 0.71 -0.51 4.01 4.44 3f9iA1 GLY 207 HA3 0.12 0.02 0.29 -0.51 4.01 3.92 3f9iA1 ILE 208 H 0.10 0.14 0.16 -0.55 8.25 8.10 3f9iA1 ILE 208 HA 0.10 0.21 0.89 -0.75 4.18 4.63 3f9iA1 ILE 208 HB 0.07 0.04 0.15 -0.04 1.89 2.12 3f9iA1 ILE 208 HG12 0.06 0.05 0.05 -0.04 1.49 1.62 3f9iA1 ILE 208 HG13 0.06 -0.29 -0.07 -0.04 1.21 0.86 3f9iA1 ILE 208 HG23 0.19 0.04 -0.17 -0.04 0.93 0.95 3f9iA1 ILE 208 HD13 0.04 0.05 -0.02 -0.04 0.88 0.91 3f9iA1 PRO 209 HA 0.04 0.06 0.45 -0.51 4.44 4.48 3f9iA1 PRO 209 HB2 0.02 0.07 0.05 -0.04 2.28 2.39 3f9iA1 PRO 209 HB3 0.02 0.09 -0.16 -0.04 2.02 1.94 3f9iA1 PRO 209 HG2 0.01 0.09 -0.00 -0.04 2.03 2.09 3f9iA1 PRO 209 HG3 0.01 0.03 -0.10 -0.04 2.03 1.93 3f9iA1 PRO 209 HD2 0.03 0.15 0.20 -0.04 3.68 4.02 3f9iA1 PRO 209 HD3 0.03 0.18 0.14 -0.04 3.65 3.96 3f9iA1 GLU 210 H 0.04 0.15 -0.28 -0.55 8.60 7.96 3f9iA1 GLU 210 HA 0.06 0.10 0.26 -0.75 4.29 3.95 3f9iA1 GLU 210 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.05 3f9iA1 GLU 210 HB3 0.03 0.09 0.01 -0.04 1.99 2.08 3f9iA1 GLU 210 HG2 0.02 0.08 -0.00 -0.04 2.34 2.40 3f9iA1 GLU 210 HG3 0.03 0.07 0.00 -0.04 2.34 2.40 3f9iA1 ASP 211 H 0.06 0.32 -0.43 -0.55 8.40 7.81 3f9iA1 ASP 211 HA 0.09 0.12 0.45 -0.75 4.63 4.54 3f9iA1 ASP 211 HB2 0.07 0.15 0.10 -0.04 2.71 3.00 3f9iA1 ASP 211 HB3 0.08 0.01 -0.04 -0.04 2.70 2.71 3f9iA1 VAL 212 H 0.07 0.27 -0.15 -0.55 8.24 7.88 3f9iA1 VAL 212 HA 0.06 0.08 0.51 -0.75 4.13 4.03 3f9iA1 VAL 212 HB 0.04 0.11 0.14 -0.04 2.12 2.36 3f9iA1 VAL 212 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 3f9iA1 VAL 212 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 3f9iA1 ALA 213 H 0.07 0.49 -0.05 -0.55 8.40 8.36 3f9iA1 ALA 213 HA 0.05 0.01 0.30 -0.75 4.34 3.95 3f9iA1 ALA 213 HB3 0.07 0.02 -0.15 -0.04 1.41 1.31 3f9iA1 TYR 214 H 0.20 0.39 -0.43 -0.55 8.29 7.90 3f9iA1 TYR 214 HA 0.05 0.05 0.28 -0.75 4.56 4.19 3f9iA1 TYR 214 HB2 0.03 0.05 0.08 -0.04 3.06 3.18 3f9iA1 TYR 214 HB3 0.03 0.10 0.07 -0.04 2.98 3.13 3f9iA1 TYR 214 HD2 0.02 0.01 -0.04 -0.04 7.15 7.09 3f9iA1 TYR 214 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 3f9iA1 ALA 215 H 0.09 0.30 -0.25 -0.55 8.40 8.00 3f9iA1 ALA 215 HA -0.14 0.04 0.43 -0.75 4.34 3.92 3f9iA1 ALA 215 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3f9iA1 VAL 216 H 0.02 0.46 -0.28 -0.55 8.24 7.89 3f9iA1 VAL 216 HA -0.01 0.02 0.22 -0.75 4.13 3.61 3f9iA1 VAL 216 HB 0.02 0.06 0.09 -0.04 2.12 2.25 3f9iA1 VAL 216 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.74 3f9iA1 VAL 216 HG23 0.01 0.04 -0.12 -0.04 0.95 0.84 3f9iA1 ALA 217 H 0.02 0.63 -0.10 -0.55 8.40 8.40 3f9iA1 ALA 217 HA 0.01 0.01 0.13 -0.75 4.34 3.74 3f9iA1 ALA 217 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 3f9iA1 PHE 218 H -0.00 0.44 -0.33 -0.55 8.34 7.89 3f9iA1 PHE 218 HA -0.09 -0.05 0.30 -0.75 4.62 4.03 3f9iA1 PHE 218 HB2 -0.34 -0.03 0.07 -0.04 3.15 2.81 3f9iA1 PHE 218 HB3 -0.22 0.14 0.13 -0.04 3.06 3.07 3f9iA1 PHE 218 HD2 -0.08 -0.02 -0.08 -0.04 7.28 7.06 3f9iA1 PHE 218 HE2 -0.02 -0.02 -0.10 -0.04 7.38 7.21 3f9iA1 PHE 218 HZ -0.00 0.03 -0.05 -0.04 7.32 7.26 3f9iA1 LEU 219 H -0.03 0.50 -0.13 -0.55 8.37 8.17 3f9iA1 LEU 219 HA -0.38 0.02 0.29 -0.75 4.35 3.52 3f9iA1 LEU 219 HB2 -0.06 0.03 0.01 -0.04 1.64 1.58 3f9iA1 LEU 219 HB3 -0.09 -0.02 -0.09 -0.04 1.64 1.40 3f9iA1 LEU 219 HG 0.07 0.06 -0.02 -0.04 1.64 1.72 3f9iA1 LEU 219 HD13 -0.01 -0.05 -0.20 -0.04 0.93 0.63 3f9iA1 LEU 219 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3f9iA1 ALA 220 H -0.08 0.65 -0.26 -0.55 8.40 8.16 3f9iA1 ALA 220 HA -0.07 0.03 0.47 -0.75 4.34 4.01 3f9iA1 ALA 220 HB3 -0.02 -0.05 -0.10 -0.04 1.41 1.21 3f9iA1 SER 221 H -0.15 0.41 -0.49 -0.55 8.46 7.68 3f9iA1 SER 221 HA 0.00 0.13 0.58 -0.75 4.49 4.45 3f9iA1 SER 221 HB2 -0.00 -0.15 0.11 -0.04 3.95 3.86 3f9iA1 SER 221 HB3 -0.02 0.16 0.01 -0.04 3.93 4.04 3f9iA1 ASN 222 H 0.01 0.19 0.17 -0.55 8.53 8.36 3f9iA1 ASN 222 HA 0.04 0.19 0.57 -0.75 4.76 4.81 3f9iA1 ASN 222 HB2 0.02 0.00 0.17 -0.04 2.88 3.03 3f9iA1 ASN 222 HB3 0.02 -0.01 0.09 -0.04 2.79 2.85 3f9iA1 ASN 222 HD21 -0.06 0.03 0.04 -0.04 7.03 7.00 3f9iA1 ASN 222 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.75 3f9iA1 ASN 223 H -0.03 0.09 -0.20 -0.55 8.53 7.85 3f9iA1 ASN 223 HA 0.02 0.09 0.53 -0.75 4.76 4.64 3f9iA1 ASN 223 HB2 0.09 0.05 -0.04 -0.04 2.88 2.94 3f9iA1 ASN 223 HB3 0.19 -0.02 0.09 -0.04 2.79 3.01 3f9iA1 ASN 223 HD21 0.05 0.12 0.00 -0.04 7.03 7.16 3f9iA1 ASN 223 HD22 0.06 -0.03 0.00 -0.04 7.74 7.74 3f9iA1 ALA 224 H -0.19 0.42 -0.65 -0.55 8.40 7.43 3f9iA1 ALA 224 HA -0.19 0.08 0.79 -0.75 4.34 4.26 3f9iA1 ALA 224 HB3 -0.77 0.05 0.00 -0.04 1.41 0.65 3f9iA1 SER 225 H -0.03 0.27 -0.19 -0.55 8.46 7.96 3f9iA1 SER 225 HA -0.02 0.19 0.37 -0.75 4.49 4.28 3f9iA1 SER 225 HB2 0.05 0.04 0.13 -0.04 3.95 4.13 3f9iA1 SER 225 HB3 0.03 0.23 0.21 -0.04 3.93 4.36 3f9iA1 TYR 226 H 0.12 0.04 -0.34 -0.55 8.29 7.56 3f9iA1 TYR 226 HA -0.02 0.22 0.72 -0.75 4.56 4.73 3f9iA1 TYR 226 HB2 -0.00 -0.03 -0.01 -0.04 3.06 2.98 3f9iA1 TYR 226 HB3 0.01 -0.02 -0.03 -0.04 2.98 2.90 3f9iA1 TYR 226 HD2 0.00 0.04 0.00 -0.04 7.15 7.15 3f9iA1 TYR 226 HE2 -0.00 -0.01 0.01 -0.04 6.85 6.81 3f9iA1 ILE 227 H -0.02 0.50 -0.45 -0.55 8.25 7.73 3f9iA1 ILE 227 HA -0.05 0.08 0.81 -0.75 4.18 4.26 3f9iA1 ILE 227 HB -0.07 0.18 0.16 -0.04 1.89 2.12 3f9iA1 ILE 227 HG12 0.07 -0.01 -0.07 -0.04 1.49 1.44 3f9iA1 ILE 227 HG13 0.07 -0.11 -0.24 -0.04 1.21 0.89 3f9iA1 ILE 227 HG23 0.00 -0.03 -0.13 -0.04 0.93 0.73 3f9iA1 ILE 227 HD13 0.15 -0.01 -0.02 -0.04 0.88 0.96 3f9iA1 THR 228 H -0.10 0.29 0.13 -0.55 8.28 8.05 3f9iA1 THR 228 HA -0.06 0.12 0.48 -0.75 4.39 4.17 3f9iA1 THR 228 HB -0.08 0.17 -0.12 -0.04 4.32 4.24 3f9iA1 THR 228 HG23 -0.10 0.01 -0.12 -0.04 1.22 0.98 3f9iA1 GLY 229 H -0.03 0.67 0.29 -0.55 8.43 8.82 3f9iA1 GLY 229 HA2 -0.01 0.08 0.31 -0.51 4.01 3.89 3f9iA1 GLY 229 HA3 -0.00 0.03 0.51 -0.51 4.01 4.04 3f9iA1 GLN 230 H -0.02 0.08 -0.21 -0.55 8.47 7.77 3f9iA1 GLN 230 HA 0.00 0.15 0.69 -0.75 4.36 4.44 3f9iA1 GLN 230 HB2 -0.00 -0.02 -0.10 -0.04 2.15 1.98 3f9iA1 GLN 230 HB3 0.01 0.03 0.01 -0.04 2.02 2.03 3f9iA1 GLN 230 HG2 -0.02 0.02 -0.27 -0.04 2.40 2.09 3f9iA1 GLN 230 HG3 0.00 -0.01 -0.06 -0.04 2.39 2.29 3f9iA1 GLN 230 HE21 -0.01 -0.08 -0.00 -0.04 6.97 6.83 3f9iA1 GLN 230 HE22 -0.04 0.43 0.10 -0.04 7.69 8.14 3f9iA1 THR 231 H -0.01 0.21 0.22 -0.55 8.28 8.15 3f9iA1 THR 231 HA -0.08 0.22 0.93 -0.75 4.39 4.71 3f9iA1 THR 231 HB -0.07 -0.04 0.07 -0.04 4.32 4.24 3f9iA1 THR 231 HG23 -0.34 -0.02 -0.22 -0.04 1.22 0.60 3f9iA1 LEU 232 H -0.12 0.60 0.20 -0.55 8.37 8.51 3f9iA1 LEU 232 HA -0.00 0.13 0.96 -0.75 4.35 4.68 3f9iA1 LEU 232 HB2 0.02 0.05 -0.12 -0.04 1.64 1.55 3f9iA1 LEU 232 HB3 -0.01 0.02 0.15 -0.04 1.64 1.76 3f9iA1 LEU 232 HG 0.03 -0.07 -0.18 -0.04 1.64 1.38 3f9iA1 LEU 232 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 3f9iA1 LEU 232 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3f9iA1 HIS 233 H 0.13 0.20 0.16 -0.55 8.41 8.35 3f9iA1 HIS 233 HA 0.02 0.24 0.62 -0.75 4.63 4.75 3f9iA1 HIS 233 HB2 0.02 -0.04 0.19 -0.04 3.26 3.40 3f9iA1 HIS 233 HB3 0.02 -0.01 0.00 -0.04 3.20 3.17 3f9iA1 HIS 233 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 3f9iA1 HIS 233 HE1 0.01 0.04 -0.11 -0.04 7.75 7.65 3f9iA1 VAL 234 H 0.07 0.65 0.12 -0.55 8.24 8.53 3f9iA1 VAL 234 HA 0.08 0.15 0.91 -0.75 4.13 4.51 3f9iA1 VAL 234 HB 0.05 -0.05 0.06 -0.04 2.12 2.14 3f9iA1 VAL 234 HG13 0.08 0.01 -0.18 -0.04 0.97 0.83 3f9iA1 VAL 234 HG23 0.05 0.05 -0.24 -0.04 0.95 0.78 3f9iA1 ASN 235 H 0.08 0.09 0.09 -0.55 8.53 8.24 3f9iA1 ASN 235 HA 0.09 0.16 0.97 -0.75 4.76 5.21 3f9iA1 ASN 235 HB2 0.08 0.06 0.14 -0.04 2.88 3.13 3f9iA1 ASN 235 HB3 0.10 0.14 -0.28 -0.04 2.79 2.70 3f9iA1 ASN 235 HD21 -0.05 0.72 0.16 -0.04 7.03 7.82 3f9iA1 ASN 235 HD22 0.04 0.14 -0.04 -0.04 7.74 7.84 3f9iA1 GLY 236 H 0.05 0.09 0.15 -0.55 8.43 8.17 3f9iA1 GLY 236 HA2 0.03 0.09 0.33 -0.51 4.01 3.94 3f9iA1 GLY 236 HA3 0.03 0.19 0.46 -0.51 4.01 4.18 3f9iA1 GLY 237 H 0.04 -0.05 -0.25 -0.55 8.43 7.62 3f9iA1 GLY 237 HA2 0.01 0.03 0.17 -0.51 4.01 3.71 3f9iA1 GLY 237 HA3 0.01 0.17 0.51 -0.51 4.01 4.20 3f9iA1 MET 238 H 0.04 0.03 -0.40 -0.55 8.47 7.60 3f9iA1 MET 238 HA 0.03 0.29 0.44 -0.75 4.52 4.53 3f9iA1 MET 238 HB2 0.09 0.07 0.11 -0.04 2.15 2.37 3f9iA1 MET 238 HB3 0.07 -0.19 0.09 -0.04 2.03 1.96 3f9iA1 MET 238 HG2 0.07 -0.01 -0.12 -0.04 2.63 2.53 3f9iA1 MET 238 HG3 0.10 0.23 -0.10 -0.04 2.56 2.75 3f9iA1 MET 238 HE3 0.05 0.01 -0.10 -0.04 2.10 2.02 3f9iA1 LEU 239 H -0.01 -0.02 -0.13 -0.55 8.37 7.67 3f9iA1 LEU 239 HA -0.05 0.21 0.55 -0.75 4.35 4.30 3f9iA1 MET 240 H -0.06 0.26 -0.03 -0.55 8.47 8.09 3f9iA1 MET 240 HA -0.04 0.04 0.74 -0.75 4.52 4.51 3f9iA1 MET 240 HB2 -0.02 0.02 0.15 -0.04 2.15 2.26 3f9iA1 MET 240 HB3 -0.01 0.03 0.02 -0.04 2.03 2.03 3f9iA1 MET 240 HG2 -0.01 -0.06 -0.08 -0.04 2.63 2.45 3f9iA1 MET 240 HG3 -0.02 0.04 -0.30 -0.04 2.56 2.25 3f9iA1 MET 240 HE3 0.00 -0.00 0.06 -0.04 2.10 2.12 3f9iA1 VAL 241 H -0.05 0.14 0.07 -0.55 8.24 7.85 3f9iA1 VAL 241 HA -0.00 0.17 0.40 -0.75 4.13 3.94 3f9iA1 VAL 241 HB 0.05 0.02 -0.01 -0.04 2.12 2.14 3f9iA1 VAL 241 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 3f9iA1 VAL 241 HG23 -0.30 0.06 -0.49 -0.04 0.95 0.17