============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 26 0.900 -0.678 20.576 -21.547 -99.200 -91.000 TYR 87 0.840 -2.535 -2.890 -34.769 -99.200 -91.000 PHE 88 1.000 -2.824 -1.626 -39.770 -99.200 -91.000 PHE 97 1.000 1.628 12.085 -34.932 -99.200 -91.000 HIS 105 0.900 8.871 20.296 -19.250 -99.200 -91.000 HIS 119 0.900 -14.036 -8.516 -22.599 -99.200 -91.000 PHE 122 1.000 -0.480 -10.354 -30.013 -99.200 -91.000 HIS 145 0.900 -13.674 -12.215 -46.662 -99.200 -91.000 TYR 155 0.840 -14.472 -2.098 -29.312 -99.200 -91.000 TRP 173 1.040 7.060 4.647 -27.947 -99.200 -91.000 TRP6 173 1.020 5.578 6.495 -28.048 -99.200 -91.000 PHE 188 1.000 -20.416 12.472 -10.337 -99.200 -91.000 PHE 207 1.000 -2.435 8.930 -12.516 -99.200 -91.000 TYR 215 0.840 9.523 3.844 -11.711 -99.200 -91.000 HIS 217 0.900 6.968 3.468 -20.675 -99.200 -91.000 PHE 236 1.000 -3.658 -10.229 -10.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fjhA1 MET 1 HA -0.00 -0.03 0.21 -0.75 4.52 3.94 1fjhA1 MET 1 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.18 1fjhA1 MET 1 HB3 -0.01 0.02 -0.03 -0.04 2.03 1.97 1fjhA1 MET 1 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.60 1fjhA1 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.53 1fjhA1 MET 1 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 1fjhA1 SER 2 H 0.03 0.18 0.08 -0.55 8.46 8.21 1fjhA1 SER 2 HA 0.07 0.16 0.90 -0.75 4.49 4.86 1fjhA1 SER 2 HB2 0.09 0.00 0.03 -0.04 3.95 4.04 1fjhA1 SER 2 HB3 0.14 0.01 0.17 -0.04 3.93 4.21 1fjhA1 ILE 3 H 0.03 0.24 0.13 -0.55 8.25 8.09 1fjhA1 ILE 3 HA 0.03 0.34 0.85 -0.75 4.18 4.64 1fjhA1 ILE 3 HB -0.03 0.00 0.21 -0.04 1.89 2.03 1fjhA1 ILE 3 HG12 -0.00 -0.03 -0.11 -0.04 1.49 1.31 1fjhA1 ILE 3 HG13 0.00 0.04 -0.14 -0.04 1.21 1.07 1fjhA1 ILE 3 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.60 1fjhA1 ILE 3 HD13 -0.02 0.01 0.02 -0.04 0.88 0.85 1fjhA1 ILE 4 H -0.01 0.71 0.35 -0.55 8.25 8.75 1fjhA1 ILE 4 HA -0.08 0.24 0.94 -0.75 4.18 4.53 1fjhA1 ILE 4 HB -0.06 -0.07 -0.04 -0.04 1.89 1.68 1fjhA1 ILE 4 HG12 -0.23 0.02 -0.41 -0.04 1.49 0.83 1fjhA1 ILE 4 HG13 -0.50 -0.02 -0.18 -0.04 1.21 0.47 1fjhA1 ILE 4 HG23 -0.08 -0.03 -0.36 -0.04 0.93 0.42 1fjhA1 ILE 4 HD13 -0.29 0.03 -0.19 -0.04 0.88 0.39 1fjhA1 VAL 5 H -0.07 0.63 0.29 -0.55 8.24 8.54 1fjhA1 VAL 5 HA -0.06 0.21 0.86 -0.75 4.13 4.39 1fjhA1 VAL 5 HB -0.13 0.01 0.21 -0.04 2.12 2.17 1fjhA1 VAL 5 HG13 -0.09 -0.01 -0.14 -0.04 0.97 0.68 1fjhA1 VAL 5 HG23 -0.26 0.01 -0.04 -0.04 0.95 0.62 1fjhA1 ILE 6 H -0.01 0.49 0.24 -0.55 8.25 8.42 1fjhA1 ILE 6 HA 0.02 0.37 1.16 -0.75 4.18 4.98 1fjhA1 ILE 6 HB 0.01 -0.11 0.07 -0.04 1.89 1.81 1fjhA1 ILE 6 HG12 -0.01 0.06 -0.20 -0.04 1.49 1.29 1fjhA1 ILE 6 HG13 -0.01 0.02 -0.62 -0.04 1.21 0.55 1fjhA1 ILE 6 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 1fjhA1 ILE 6 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.65 1fjhA1 SER 7 H 0.04 0.47 0.41 -0.55 8.46 8.83 1fjhA1 SER 7 HA 0.04 0.16 0.97 -0.75 4.49 4.90 1fjhA1 SER 7 HB2 0.05 -0.01 0.18 -0.04 3.95 4.13 1fjhA1 SER 7 HB3 0.08 0.12 0.14 -0.04 3.93 4.23 1fjhA1 GLY 8 H 0.03 0.54 0.42 -0.55 8.43 8.88 1fjhA1 GLY 8 HA2 0.02 -0.06 0.42 -0.51 4.01 3.88 1fjhA1 GLY 8 HA3 0.02 0.08 0.26 -0.51 4.01 3.86 1fjhA1 CYS 9 H 0.02 0.23 -0.17 -0.55 8.50 8.03 1fjhA1 CYS 9 HA 0.01 0.06 0.06 -0.75 4.58 3.96 1fjhA1 CYS 9 HB2 0.01 0.06 -0.02 -0.04 2.97 2.98 1fjhA1 CYS 9 HB3 0.01 0.12 -0.02 -0.04 2.97 3.04 1fjhA1 ALA 10 H 0.02 -0.05 -0.30 -0.55 8.40 7.52 1fjhA1 ALA 10 HA 0.01 0.21 0.42 -0.75 4.34 4.22 1fjhA1 ALA 10 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 1fjhA1 THR 11 H 0.02 0.21 -0.17 -0.55 8.28 7.79 1fjhA1 THR 11 HA 0.01 0.28 0.87 -0.75 4.39 4.80 1fjhA1 THR 11 HB 0.01 -0.09 0.14 -0.04 4.32 4.34 1fjhA1 THR 11 HG23 0.01 0.01 -0.25 -0.04 1.22 0.95 1fjhA1 GLY 12 H 0.01 0.16 0.14 -0.55 8.43 8.20 1fjhA1 GLY 12 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1fjhA1 GLY 12 HA3 0.02 0.03 0.42 -0.51 4.01 3.97 1fjhA1 ILE 13 H 0.02 0.19 0.22 -0.55 8.25 8.13 1fjhA1 ILE 13 HA 0.01 0.02 0.46 -0.75 4.18 3.92 1fjhA1 ILE 13 HB 0.02 0.10 0.13 -0.04 1.89 2.09 1fjhA1 ILE 13 HG12 0.02 -0.03 0.09 -0.04 1.49 1.52 1fjhA1 ILE 13 HG13 0.02 -0.09 0.14 -0.04 1.21 1.24 1fjhA1 ILE 13 HG23 0.01 0.01 -0.12 -0.04 0.93 0.80 1fjhA1 ILE 13 HD13 0.02 0.04 0.01 -0.04 0.88 0.91 1fjhA1 GLY 14 H 0.02 0.19 0.01 -0.55 8.43 8.10 1fjhA1 GLY 14 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 1fjhA1 GLY 14 HA3 0.02 0.34 0.16 -0.51 4.01 4.02 1fjhA1 ALA 15 H 0.01 0.39 -0.52 -0.55 8.40 7.74 1fjhA1 ALA 15 HA 0.01 0.24 0.43 -0.75 4.34 4.26 1fjhA1 ALA 15 HB3 0.01 -0.00 -0.28 -0.04 1.41 1.10 1fjhA1 ALA 16 H 0.01 0.49 -0.18 -0.55 8.40 8.17 1fjhA1 ALA 16 HA 0.01 0.03 0.35 -0.75 4.34 3.97 1fjhA1 ALA 16 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.28 1fjhA1 THR 17 H 0.01 0.64 -0.26 -0.55 8.28 8.12 1fjhA1 THR 17 HA 0.01 -0.01 0.44 -0.75 4.39 4.08 1fjhA1 THR 17 HB 0.01 0.13 0.06 -0.04 4.32 4.48 1fjhA1 THR 17 HG23 0.00 -0.00 -0.15 -0.04 1.22 1.03 1fjhA1 ARG 18 H 0.01 0.49 -0.21 -0.55 8.46 8.19 1fjhA1 ARG 18 HA 0.01 0.03 0.35 -0.75 4.34 3.99 1fjhA1 ARG 18 HB2 0.01 -0.00 0.10 -0.04 1.90 1.97 1fjhA1 ARG 18 HB3 0.01 0.15 0.18 -0.04 1.80 2.10 1fjhA1 ARG 18 HG2 0.01 0.00 -0.23 -0.04 1.67 1.41 1fjhA1 ARG 18 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 1fjhA1 ARG 18 HD2 0.01 -0.07 -0.03 -0.04 3.22 3.09 1fjhA1 ARG 18 HD3 0.01 0.05 -0.03 -0.04 3.22 3.20 1fjhA1 LYS 19 H 0.01 0.44 -0.26 -0.55 8.42 8.06 1fjhA1 LYS 19 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1fjhA1 LYS 19 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1fjhA1 LYS 19 HB3 0.01 0.08 0.11 -0.04 1.79 1.95 1fjhA1 LYS 19 HG2 0.00 0.01 -0.21 -0.04 1.46 1.22 1fjhA1 LYS 19 HG3 0.01 -0.00 0.02 -0.04 1.46 1.44 1fjhA1 LYS 19 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1fjhA1 LYS 19 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1fjhA1 LYS 19 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1fjhA1 LYS 19 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 1fjhA1 VAL 20 H 0.02 0.40 -0.18 -0.55 8.24 7.92 1fjhA1 VAL 20 HA 0.02 0.03 0.41 -0.75 4.13 3.84 1fjhA1 VAL 20 HB 0.02 0.07 0.09 -0.04 2.12 2.26 1fjhA1 VAL 20 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.81 1fjhA1 VAL 20 HG23 0.01 0.05 0.00 -0.04 0.95 0.97 1fjhA1 LEU 21 H 0.04 0.64 -0.09 -0.55 8.37 8.41 1fjhA1 LEU 21 HA 0.14 0.07 0.43 -0.75 4.35 4.23 1fjhA1 LEU 21 HB2 0.04 0.05 0.01 -0.04 1.64 1.70 1fjhA1 LEU 21 HB3 0.07 0.00 -0.06 -0.04 1.64 1.61 1fjhA1 LEU 21 HG 0.02 0.04 0.00 -0.04 1.64 1.66 1fjhA1 LEU 21 HD13 -0.05 -0.01 -0.17 -0.04 0.93 0.65 1fjhA1 LEU 21 HD23 0.03 0.00 -0.10 -0.04 0.89 0.78 1fjhA1 GLU 22 H 0.04 0.52 -0.27 -0.55 8.60 8.34 1fjhA1 GLU 22 HA 0.06 0.26 0.49 -0.75 4.29 4.34 1fjhA1 GLU 22 HB2 0.02 0.10 0.17 -0.04 2.09 2.34 1fjhA1 GLU 22 HB3 0.02 -0.07 -0.00 -0.04 1.99 1.89 1fjhA1 GLU 22 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 1fjhA1 GLU 22 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1fjhA1 ALA 23 H 0.03 0.40 -0.26 -0.55 8.40 8.01 1fjhA1 ALA 23 HA 0.00 0.01 0.46 -0.75 4.34 4.06 1fjhA1 ALA 23 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1fjhA1 ALA 24 H 0.04 0.22 -0.53 -0.55 8.40 7.58 1fjhA1 ALA 24 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1fjhA1 ALA 24 HB3 0.09 0.02 0.12 -0.04 1.41 1.60 1fjhA1 GLY 25 H -0.04 0.35 -0.81 -0.55 8.43 7.39 1fjhA1 GLY 25 HA2 -0.06 -0.01 0.26 -0.51 4.01 3.69 1fjhA1 GLY 25 HA3 -0.14 0.06 0.60 -0.51 4.01 4.02 1fjhA1 HIS 26 H -0.04 0.34 -0.11 -0.55 8.41 8.06 1fjhA1 HIS 26 HA 0.00 0.14 0.62 -0.75 4.63 4.64 1fjhA1 HIS 26 HB2 0.00 -0.05 -0.17 -0.04 3.26 3.00 1fjhA1 HIS 26 HB3 0.00 0.03 -0.09 -0.04 3.20 3.10 1fjhA1 HIS 26 HD2 0.01 -0.05 -0.01 -0.04 6.97 6.88 1fjhA1 HIS 26 HE1 0.03 0.03 -0.06 -0.04 7.75 7.70 1fjhA1 GLN 27 H 0.10 0.67 0.28 -0.55 8.47 8.98 1fjhA1 GLN 27 HA 0.03 0.05 0.68 -0.75 4.36 4.36 1fjhA1 GLN 27 HB2 0.02 0.06 0.02 -0.04 2.15 2.22 1fjhA1 GLN 27 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.94 1fjhA1 GLN 27 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.13 1fjhA1 GLN 27 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 1fjhA1 GLN 27 HE21 -0.01 0.05 -0.04 -0.04 6.97 6.93 1fjhA1 GLN 27 HE22 -0.01 -0.05 -0.14 -0.04 7.69 7.45 1fjhA1 ILE 28 H 0.02 0.14 0.14 -0.55 8.25 8.00 1fjhA1 ILE 28 HA 0.00 0.37 1.04 -0.75 4.18 4.84 1fjhA1 ILE 28 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 1fjhA1 ILE 28 HG12 0.04 0.11 -0.20 -0.04 1.49 1.40 1fjhA1 ILE 28 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.12 1fjhA1 ILE 28 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.66 1fjhA1 ILE 28 HD13 0.02 0.01 -0.28 -0.04 0.88 0.59 1fjhA1 VAL 29 H -0.02 0.63 0.23 -0.55 8.24 8.52 1fjhA1 VAL 29 HA -0.01 0.11 0.87 -0.75 4.13 4.34 1fjhA1 VAL 29 HB -0.06 -0.03 0.12 -0.04 2.12 2.11 1fjhA1 VAL 29 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 1fjhA1 VAL 29 HG23 -0.03 0.04 -0.17 -0.04 0.95 0.74 1fjhA1 GLY 30 H 0.00 0.10 0.09 -0.55 8.43 8.07 1fjhA1 GLY 30 HA2 0.01 0.28 0.85 -0.51 4.01 4.64 1fjhA1 GLY 30 HA3 0.01 -0.00 0.36 -0.51 4.01 3.86 1fjhA1 ILE 31 H 0.03 0.60 0.42 -0.55 8.25 8.74 1fjhA1 ILE 31 HA 0.03 0.41 1.00 -0.75 4.18 4.87 1fjhA1 ILE 31 HB 0.06 -0.18 0.21 -0.04 1.89 1.93 1fjhA1 ILE 31 HG12 0.06 0.10 -0.16 -0.04 1.49 1.45 1fjhA1 ILE 31 HG13 0.04 0.01 -0.37 -0.04 1.21 0.84 1fjhA1 ILE 31 HG23 0.06 0.01 -0.12 -0.04 0.93 0.84 1fjhA1 ILE 31 HD13 0.16 -0.00 -0.13 -0.04 0.88 0.87 1fjhA1 ASP 32 H 0.03 0.69 0.29 -0.55 8.40 8.87 1fjhA1 ASP 32 HA 0.03 0.01 0.53 -0.75 4.63 4.45 1fjhA1 ASP 32 HB2 0.02 -0.04 -0.33 -0.04 2.71 2.32 1fjhA1 ASP 32 HB3 0.02 0.30 -0.05 -0.04 2.70 2.93 1fjhA1 ILE 33 H 0.02 0.08 0.21 -0.55 8.25 8.01 1fjhA1 ILE 33 HA 0.02 0.13 0.48 -0.75 4.18 4.06 1fjhA1 ILE 33 HB 0.02 0.03 0.07 -0.04 1.89 1.96 1fjhA1 ILE 33 HG12 0.02 -0.08 0.13 -0.04 1.49 1.52 1fjhA1 ILE 33 HG13 0.02 0.07 -0.16 -0.04 1.21 1.10 1fjhA1 ILE 33 HG23 0.02 -0.02 0.07 -0.04 0.93 0.97 1fjhA1 ILE 33 HD13 0.02 0.00 -0.01 -0.04 0.88 0.85 1fjhA1 ARG 34 H 0.02 0.16 -0.18 -0.55 8.46 7.90 1fjhA1 ARG 34 HA 0.01 0.16 0.45 -0.75 4.34 4.21 1fjhA1 ARG 34 HB2 0.01 -0.00 0.08 -0.04 1.90 1.95 1fjhA1 ARG 34 HB3 0.01 0.10 -0.19 -0.04 1.80 1.69 1fjhA1 ARG 34 HG2 0.01 -0.15 -0.13 -0.04 1.67 1.36 1fjhA1 ARG 34 HG3 0.01 0.07 -0.35 -0.04 1.67 1.37 1fjhA1 ARG 34 HD2 0.01 0.05 -0.07 -0.04 3.22 3.16 1fjhA1 ARG 34 HD3 0.01 0.01 -0.09 -0.04 3.22 3.11 1fjhA1 ASP 35 H 0.01 0.17 0.07 -0.55 8.40 8.10 1fjhA1 ASP 35 HA 0.01 0.07 0.28 -0.75 4.63 4.23 1fjhA1 ASP 35 HB2 0.01 0.03 -0.13 -0.04 2.71 2.58 1fjhA1 ASP 35 HB3 0.01 0.07 0.15 -0.04 2.70 2.89 1fjhA1 ALA 36 H 0.01 0.22 -0.23 -0.55 8.40 7.86 1fjhA1 ALA 36 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1fjhA1 ALA 36 HB3 0.02 0.05 -0.47 -0.04 1.41 0.96 1fjhA1 GLU 37 H 0.01 0.08 0.13 -0.55 8.60 8.27 1fjhA1 GLU 37 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1fjhA1 GLU 37 HB2 0.00 -0.05 0.19 -0.04 2.09 2.19 1fjhA1 GLU 37 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 1fjhA1 GLU 37 HG2 -0.00 0.13 0.13 -0.04 2.34 2.56 1fjhA1 GLU 37 HG3 0.00 -0.00 0.07 -0.04 2.34 2.37 1fjhA1 VAL 38 H 0.01 0.47 -0.10 -0.55 8.24 8.07 1fjhA1 VAL 38 HA 0.02 0.19 0.87 -0.75 4.13 4.45 1fjhA1 VAL 38 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 1fjhA1 VAL 38 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.78 1fjhA1 VAL 38 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1fjhA1 ILE 39 H 0.02 0.22 -0.02 -0.55 8.25 7.92 1fjhA1 ILE 39 HA 0.02 0.23 0.60 -0.75 4.18 4.28 1fjhA1 ILE 39 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 1fjhA1 ILE 39 HG12 0.01 0.10 -0.10 -0.04 1.49 1.47 1fjhA1 ILE 39 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 1fjhA1 ILE 39 HG23 0.01 0.00 -0.15 -0.04 0.93 0.76 1fjhA1 ILE 39 HD13 0.01 0.01 -0.25 -0.04 0.88 0.61 1fjhA1 ALA 40 H 0.02 0.62 0.19 -0.55 8.40 8.69 1fjhA1 ALA 40 HA 0.02 0.09 0.52 -0.75 4.34 4.21 1fjhA1 ALA 40 HB3 0.03 0.04 -0.23 -0.04 1.41 1.22 1fjhA1 ASP 41 H 0.02 0.29 0.10 -0.55 8.40 8.27 1fjhA1 ASP 41 HA 0.03 0.10 0.74 -0.75 4.63 4.74 1fjhA1 ASP 41 HB2 0.02 0.10 -0.01 -0.04 2.71 2.78 1fjhA1 ASP 41 HB3 0.02 -0.01 0.13 -0.04 2.70 2.80 1fjhA1 LEU 42 H 0.03 0.19 0.02 -0.55 8.37 8.06 1fjhA1 LEU 42 HA 0.03 0.20 0.58 -0.75 4.35 4.41 1fjhA1 LEU 42 HB2 0.04 -0.02 0.00 -0.04 1.64 1.62 1fjhA1 LEU 42 HB3 0.04 0.08 0.11 -0.04 1.64 1.83 1fjhA1 LEU 42 HG 0.04 -0.08 -0.19 -0.04 1.64 1.37 1fjhA1 LEU 42 HD13 0.04 0.04 -0.00 -0.04 0.93 0.97 1fjhA1 LEU 42 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 1fjhA1 SER 43 H 0.03 0.05 -0.37 -0.55 8.46 7.62 1fjhA1 SER 43 HA 0.06 0.11 0.36 -0.75 4.49 4.27 1fjhA1 SER 43 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 1fjhA1 SER 43 HB3 0.04 0.00 0.04 -0.04 3.93 3.97 1fjhA1 THR 44 H 0.02 0.16 -0.32 -0.55 8.28 7.59 1fjhA1 THR 44 HA -0.00 0.29 0.98 -0.75 4.39 4.90 1fjhA1 THR 44 HB -0.01 0.01 0.09 -0.04 4.32 4.37 1fjhA1 THR 44 HG23 0.01 0.03 -0.18 -0.04 1.22 1.04 1fjhA1 ALA 45 H -0.04 0.20 0.13 -0.55 8.40 8.14 1fjhA1 ALA 45 HA -0.06 0.15 0.36 -0.75 4.34 4.04 1fjhA1 ALA 45 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 1fjhA1 GLU 46 H -0.02 0.07 -0.11 -0.55 8.60 8.00 1fjhA1 GLU 46 HA -0.01 0.15 0.44 -0.75 4.29 4.12 1fjhA1 GLU 46 HB2 -0.01 -0.07 0.06 -0.04 2.09 2.03 1fjhA1 GLU 46 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.97 1fjhA1 GLU 46 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.26 1fjhA1 GLU 46 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 1fjhA1 GLY 47 H 0.00 -0.01 -0.36 -0.55 8.43 7.51 1fjhA1 GLY 47 HA2 0.01 0.07 0.43 -0.51 4.01 4.00 1fjhA1 GLY 47 HA3 0.01 0.13 0.35 -0.51 4.01 4.00 1fjhA1 ARG 48 H 0.00 0.44 -0.15 -0.55 8.46 8.21 1fjhA1 ARG 48 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1fjhA1 ARG 48 HB2 -0.01 0.07 0.05 -0.04 1.90 1.97 1fjhA1 ARG 48 HB3 -0.01 0.02 -0.06 -0.04 1.80 1.72 1fjhA1 ARG 48 HG2 0.03 -0.08 -0.01 -0.04 1.67 1.57 1fjhA1 ARG 48 HG3 0.02 0.09 -0.06 -0.04 1.67 1.68 1fjhA1 ARG 48 HD2 0.04 -0.03 -0.16 -0.04 3.22 3.03 1fjhA1 ARG 48 HD3 0.07 0.08 -0.38 -0.04 3.22 2.95 1fjhA1 LYS 49 H -0.01 0.47 -0.13 -0.55 8.42 8.20 1fjhA1 LYS 49 HA -0.01 0.06 0.38 -0.75 4.32 4.00 1fjhA1 LYS 49 HB2 -0.01 0.02 0.12 -0.04 1.87 1.95 1fjhA1 LYS 49 HB3 -0.01 0.03 0.17 -0.04 1.79 1.95 1fjhA1 LYS 49 HG2 0.00 0.01 -0.23 -0.04 1.46 1.20 1fjhA1 LYS 49 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1fjhA1 LYS 49 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1fjhA1 LYS 49 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1fjhA1 LYS 49 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1fjhA1 LYS 49 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1fjhA1 GLN 50 H 0.01 0.46 -0.28 -0.55 8.47 8.11 1fjhA1 GLN 50 HA 0.02 0.05 0.45 -0.75 4.36 4.13 1fjhA1 GLN 50 HB2 0.01 0.04 0.12 -0.04 2.15 2.27 1fjhA1 GLN 50 HB3 0.02 0.07 0.10 -0.04 2.02 2.16 1fjhA1 GLN 50 HG2 0.01 -0.03 -0.00 -0.04 2.40 2.35 1fjhA1 GLN 50 HG3 0.02 0.01 -0.09 -0.04 2.39 2.29 1fjhA1 GLN 50 HE21 0.02 0.02 0.00 -0.04 6.97 6.97 1fjhA1 GLN 50 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1fjhA1 ALA 51 H 0.03 0.39 -0.22 -0.55 8.40 8.05 1fjhA1 ALA 51 HA 0.06 0.04 0.34 -0.75 4.34 4.02 1fjhA1 ALA 51 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1fjhA1 ILE 52 H 0.05 0.62 -0.20 -0.55 8.25 8.16 1fjhA1 ILE 52 HA 0.29 0.03 0.37 -0.75 4.18 4.11 1fjhA1 ILE 52 HB 0.00 0.10 0.13 -0.04 1.89 2.09 1fjhA1 ILE 52 HG12 -0.40 -0.00 -0.05 -0.04 1.49 1.00 1fjhA1 ILE 52 HG13 -0.07 0.01 -0.03 -0.04 1.21 1.09 1fjhA1 ILE 52 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1fjhA1 ILE 52 HD13 -0.12 -0.04 -0.24 -0.04 0.88 0.44 1fjhA1 ALA 53 H 0.06 0.44 -0.18 -0.55 8.40 8.17 1fjhA1 ALA 53 HA 0.06 0.04 0.37 -0.75 4.34 4.06 1fjhA1 ALA 53 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1fjhA1 ASP 54 H 0.06 0.56 -0.17 -0.55 8.40 8.29 1fjhA1 ASP 54 HA 0.03 0.02 0.39 -0.75 4.63 4.31 1fjhA1 ASP 54 HB2 0.05 0.05 0.08 -0.04 2.71 2.85 1fjhA1 ASP 54 HB3 0.03 -0.03 0.01 -0.04 2.70 2.67 1fjhA1 VAL 55 H 0.10 0.47 -0.31 -0.55 8.24 7.95 1fjhA1 VAL 55 HA -0.02 0.03 0.44 -0.75 4.13 3.82 1fjhA1 VAL 55 HB 0.20 0.10 0.13 -0.04 2.12 2.51 1fjhA1 VAL 55 HG13 -0.57 -0.01 -0.21 -0.04 0.97 0.13 1fjhA1 VAL 55 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 1fjhA1 LEU 56 H 0.12 0.67 -0.02 -0.55 8.37 8.59 1fjhA1 LEU 56 HA -0.01 0.05 0.30 -0.75 4.35 3.93 1fjhA1 LEU 56 HB2 0.08 0.05 0.10 -0.04 1.64 1.82 1fjhA1 LEU 56 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1fjhA1 LEU 56 HG 0.33 0.11 0.05 -0.04 1.64 2.08 1fjhA1 LEU 56 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.92 1fjhA1 LEU 56 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 1fjhA1 ALA 57 H 0.02 0.43 -0.41 -0.55 8.40 7.89 1fjhA1 ALA 57 HA 0.01 0.01 0.38 -0.75 4.34 3.98 1fjhA1 ALA 57 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1fjhA1 LYS 58 H -0.02 0.46 -0.48 -0.55 8.42 7.83 1fjhA1 LYS 58 HA -0.01 0.10 0.79 -0.75 4.32 4.44 1fjhA1 LYS 58 HB2 -0.04 0.12 0.09 -0.04 1.87 2.00 1fjhA1 LYS 58 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1fjhA1 LYS 58 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.34 1fjhA1 LYS 58 HG3 -0.01 0.10 -0.04 -0.04 1.46 1.48 1fjhA1 LYS 58 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 1fjhA1 LYS 58 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 1fjhA1 LYS 58 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 1fjhA1 LYS 58 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1fjhA1 CYS 59 H -0.04 0.34 -0.30 -0.55 8.50 7.96 1fjhA1 CYS 59 HA -0.04 0.21 0.88 -0.75 4.58 4.87 1fjhA1 CYS 59 HB2 -0.10 -0.03 0.01 -0.04 2.97 2.81 1fjhA1 CYS 59 HB3 -0.08 0.06 -0.05 -0.04 2.97 2.86 1fjhA1 SER 60 H -0.02 0.18 -0.22 -0.55 8.46 7.85 1fjhA1 SER 60 HA -0.01 0.10 0.37 -0.75 4.49 4.20 1fjhA1 SER 60 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1fjhA1 SER 60 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1fjhA1 LYS 61 H -0.02 0.09 -0.30 -0.55 8.42 7.64 1fjhA1 LYS 61 HA -0.01 0.12 0.71 -0.75 4.32 4.39 1fjhA1 LYS 61 HB2 -0.01 0.06 0.00 -0.04 1.87 1.88 1fjhA1 LYS 61 HB3 -0.01 0.02 0.13 -0.04 1.79 1.89 1fjhA1 LYS 61 HG2 -0.01 -0.10 -0.08 -0.04 1.46 1.22 1fjhA1 LYS 61 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.40 1fjhA1 LYS 61 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1fjhA1 LYS 61 HD3 -0.01 0.08 -0.05 -0.04 1.68 1.67 1fjhA1 LYS 61 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 1fjhA1 LYS 61 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1fjhA1 GLY 62 H -0.03 0.37 -0.41 -0.55 8.43 7.81 1fjhA1 GLY 62 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.76 1fjhA1 GLY 62 HA3 -0.02 0.25 0.79 -0.51 4.01 4.51 1fjhA1 MET 63 H -0.04 0.57 0.06 -0.55 8.47 8.52 1fjhA1 MET 63 HA -0.03 0.07 0.70 -0.75 4.52 4.51 1fjhA1 MET 63 HB2 -0.08 0.03 0.07 -0.04 2.15 2.14 1fjhA1 MET 63 HB3 -0.11 0.01 -0.15 -0.04 2.03 1.74 1fjhA1 MET 63 HG2 -0.07 -0.06 -0.25 -0.04 2.63 2.21 1fjhA1 MET 63 HG3 -0.04 0.02 -0.27 -0.04 2.56 2.23 1fjhA1 MET 63 HE3 -0.56 -0.01 -0.11 -0.04 2.10 1.38 1fjhA1 ASP 64 H -0.01 0.47 0.34 -0.55 8.40 8.66 1fjhA1 ASP 64 HA 0.01 0.12 0.79 -0.75 4.63 4.79 1fjhA1 ASP 64 HB2 0.02 -0.00 0.02 -0.04 2.71 2.72 1fjhA1 ASP 64 HB3 0.03 0.14 0.09 -0.04 2.70 2.92 1fjhA1 GLY 65 H -0.05 0.23 0.19 -0.55 8.43 8.26 1fjhA1 GLY 65 HA2 -0.00 0.31 0.70 -0.51 4.01 4.51 1fjhA1 GLY 65 HA3 -0.07 0.03 0.38 -0.51 4.01 3.84 1fjhA1 LEU 66 H 0.03 0.54 0.41 -0.55 8.37 8.79 1fjhA1 LEU 66 HA 0.01 0.20 0.96 -0.75 4.35 4.77 1fjhA1 LEU 66 HB2 0.12 0.06 -0.16 -0.04 1.64 1.62 1fjhA1 LEU 66 HB3 0.17 0.00 0.08 -0.04 1.64 1.85 1fjhA1 LEU 66 HG 0.13 -0.08 -0.28 -0.04 1.64 1.37 1fjhA1 LEU 66 HD13 0.16 0.03 -0.06 -0.04 0.93 1.02 1fjhA1 LEU 66 HD23 0.37 -0.00 -0.15 -0.04 0.89 1.06 1fjhA1 VAL 67 H 0.02 0.76 0.35 -0.55 8.24 8.82 1fjhA1 VAL 67 HA 0.00 0.34 1.08 -0.75 4.13 4.80 1fjhA1 VAL 67 HB -0.00 -0.08 0.14 -0.04 2.12 2.14 1fjhA1 VAL 67 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 1fjhA1 VAL 67 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.67 1fjhA1 LEU 68 H -0.00 0.64 0.31 -0.55 8.37 8.78 1fjhA1 LEU 68 HA 0.03 -0.07 0.94 -0.75 4.35 4.49 1fjhA1 LEU 68 HB2 -0.03 -0.02 0.31 -0.04 1.64 1.87 1fjhA1 LEU 68 HB3 -0.00 0.02 0.12 -0.04 1.64 1.74 1fjhA1 LEU 68 HG 0.04 0.04 -0.11 -0.04 1.64 1.57 1fjhA1 LEU 68 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 1fjhA1 LEU 68 HD23 0.11 0.01 -0.07 -0.04 0.89 0.89 1fjhA1 CYS 69 H 0.02 0.35 0.23 -0.55 8.50 8.56 1fjhA1 CYS 69 HA 0.01 0.19 0.89 -0.75 4.58 4.92 1fjhA1 CYS 69 HB2 0.02 0.24 0.10 -0.04 2.97 3.28 1fjhA1 CYS 69 HB3 0.02 -0.18 0.11 -0.04 2.97 2.88 1fjhA1 ALA 70 H 0.02 -0.01 -0.16 -0.55 8.40 7.71 1fjhA1 ALA 70 HA 0.03 -0.04 0.45 -0.75 4.34 4.03 1fjhA1 ALA 70 HB3 0.03 -0.02 0.00 -0.04 1.41 1.38 1fjhA1 GLY 71 H 0.04 0.15 0.20 -0.55 8.43 8.27 1fjhA1 GLY 71 HA2 0.05 0.02 0.29 -0.51 4.01 3.86 1fjhA1 GLY 71 HA3 0.06 0.19 0.29 -0.51 4.01 4.05 1fjhA1 LEU 72 H 0.11 0.30 0.16 -0.55 8.37 8.39 1fjhA1 LEU 72 HA 0.06 0.12 0.86 -0.75 4.35 4.63 1fjhA1 LEU 72 HB2 0.08 -0.02 0.04 -0.04 1.64 1.70 1fjhA1 LEU 72 HB3 0.05 0.03 -0.01 -0.04 1.64 1.67 1fjhA1 LEU 72 HG 0.05 -0.08 -0.34 -0.04 1.64 1.23 1fjhA1 LEU 72 HD13 0.04 0.01 -0.24 -0.04 0.93 0.71 1fjhA1 LEU 72 HD23 0.03 0.04 -0.01 -0.04 0.89 0.91 1fjhA1 GLY 73 H 0.01 0.09 0.09 -0.55 8.43 8.07 1fjhA1 GLY 73 HA2 -0.23 0.17 0.62 -0.51 4.01 4.06 1fjhA1 GLY 73 HA3 -0.19 0.06 0.33 -0.51 4.01 3.70 1fjhA1 PRO 74 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1fjhA1 PRO 74 HB2 -0.04 -0.05 -0.08 -0.04 2.28 2.08 1fjhA1 PRO 74 HB3 -0.01 0.08 -0.09 -0.04 2.02 1.95 1fjhA1 PRO 74 HG2 -0.15 0.06 -0.04 -0.04 2.03 1.86 1fjhA1 PRO 74 HG3 -0.20 0.07 0.03 -0.04 2.03 1.88 1fjhA1 PRO 74 HD2 -0.49 0.10 0.19 -0.04 3.68 3.44 1fjhA1 PRO 74 HD3 -1.13 0.14 0.16 -0.04 3.65 2.78 1fjhA1 GLN 75 H -0.00 0.05 0.14 -0.55 8.47 8.11 1fjhA1 GLN 75 HA -0.00 0.00 0.28 -0.75 4.36 3.88 1fjhA1 GLN 75 HB2 -0.03 0.37 0.22 -0.04 2.15 2.68 1fjhA1 GLN 75 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 1fjhA1 GLN 75 HG2 -0.01 -0.01 -0.04 -0.04 2.40 2.29 1fjhA1 GLN 75 HG3 -0.03 -0.18 -0.46 -0.04 2.39 1.69 1fjhA1 GLN 75 HE21 -0.04 0.02 -0.06 -0.04 6.97 6.85 1fjhA1 GLN 75 HE22 -0.05 -0.07 -0.15 -0.04 7.69 7.38 1fjhA1 THR 76 H 0.01 0.12 -0.39 -0.55 8.28 7.47 1fjhA1 THR 76 HA 0.01 0.06 0.43 -0.75 4.39 4.13 1fjhA1 THR 76 HB 0.03 -0.05 -0.08 -0.04 4.32 4.18 1fjhA1 THR 76 HG23 0.02 -0.05 -0.23 -0.04 1.22 0.93 1fjhA1 LYS 77 H 0.01 0.13 0.10 -0.55 8.42 8.11 1fjhA1 LYS 77 HA 0.01 0.10 0.28 -0.75 4.32 3.96 1fjhA1 LYS 77 HB2 0.01 0.07 0.14 -0.04 1.87 2.05 1fjhA1 LYS 77 HB3 0.01 -0.12 0.15 -0.04 1.79 1.79 1fjhA1 LYS 77 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.25 1fjhA1 LYS 77 HG3 0.01 0.03 -0.02 -0.04 1.46 1.43 1fjhA1 LYS 77 HD2 0.01 0.02 -0.01 -0.04 1.69 1.68 1fjhA1 LYS 77 HD3 0.01 0.03 0.03 -0.04 1.68 1.70 1fjhA1 LYS 77 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 1fjhA1 LYS 77 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1fjhA1 VAL 78 H 0.02 0.09 -0.09 -0.55 8.24 7.72 1fjhA1 VAL 78 HA 0.01 0.18 0.75 -0.75 4.13 4.33 1fjhA1 VAL 78 HB 0.01 0.11 0.06 -0.04 2.12 2.26 1fjhA1 VAL 78 HG13 0.02 -0.01 0.10 -0.04 0.97 1.04 1fjhA1 VAL 78 HG23 0.01 -0.06 -0.04 -0.04 0.95 0.82 1fjhA1 LEU 79 H 0.01 0.35 0.13 -0.55 8.37 8.32 1fjhA1 LEU 79 HA 0.03 0.06 0.28 -0.75 4.35 3.96 1fjhA1 LEU 79 HB2 0.01 0.03 -0.03 -0.04 1.64 1.61 1fjhA1 LEU 79 HB3 0.02 0.00 -0.05 -0.04 1.64 1.57 1fjhA1 LEU 79 HG 0.02 0.18 0.06 -0.04 1.64 1.86 1fjhA1 LEU 79 HD13 0.02 0.02 -0.15 -0.04 0.93 0.78 1fjhA1 LEU 79 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.84 1fjhA1 GLY 80 H 0.01 0.13 -0.26 -0.55 8.43 7.76 1fjhA1 GLY 80 HA2 0.01 0.09 0.44 -0.51 4.01 4.03 1fjhA1 GLY 80 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1fjhA1 ASN 81 H 0.03 0.37 -0.29 -0.55 8.53 8.08 1fjhA1 ASN 81 HA 0.05 0.07 0.45 -0.75 4.76 4.57 1fjhA1 ASN 81 HB2 0.03 0.20 0.06 -0.04 2.88 3.13 1fjhA1 ASN 81 HB3 0.04 -0.05 0.01 -0.04 2.79 2.74 1fjhA1 ASN 81 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 1fjhA1 ASN 81 HD22 0.02 0.00 0.02 -0.04 7.74 7.75 1fjhA1 VAL 82 H 0.04 0.31 -0.33 -0.55 8.24 7.71 1fjhA1 VAL 82 HA 0.07 -0.00 0.37 -0.75 4.13 3.81 1fjhA1 VAL 82 HB 0.06 0.17 0.10 -0.04 2.12 2.41 1fjhA1 VAL 82 HG13 0.12 0.04 -0.32 -0.04 0.97 0.78 1fjhA1 VAL 82 HG23 0.07 -0.02 -0.11 -0.04 0.95 0.84 1fjhA1 VAL 83 H 0.04 0.31 -0.18 -0.55 8.24 7.86 1fjhA1 VAL 83 HA 0.01 0.10 0.40 -0.75 4.13 3.89 1fjhA1 VAL 83 HB 0.05 0.09 0.10 -0.04 2.12 2.32 1fjhA1 VAL 83 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.74 1fjhA1 VAL 83 HG23 -0.01 0.04 0.00 -0.04 0.95 0.95 1fjhA1 SER 84 H 0.10 0.46 -0.09 -0.55 8.46 8.38 1fjhA1 SER 84 HA 0.37 -0.03 0.40 -0.75 4.49 4.48 1fjhA1 SER 84 HB2 0.09 -0.06 0.21 -0.04 3.95 4.14 1fjhA1 SER 84 HB3 0.12 0.04 -0.01 -0.04 3.93 4.04 1fjhA1 VAL 85 H 0.08 0.61 -0.11 -0.55 8.24 8.27 1fjhA1 VAL 85 HA 0.07 0.08 0.27 -0.75 4.13 3.79 1fjhA1 VAL 85 HB 0.05 0.07 0.03 -0.04 2.12 2.24 1fjhA1 VAL 85 HG13 0.04 0.01 -0.33 -0.04 0.97 0.65 1fjhA1 VAL 85 HG23 0.05 -0.03 -0.14 -0.04 0.95 0.79 1fjhA1 ASN 86 H 0.05 0.51 -0.10 -0.55 8.53 8.44 1fjhA1 ASN 86 HA -0.00 0.12 0.35 -0.75 4.76 4.48 1fjhA1 ASN 86 HB2 0.00 0.15 0.15 -0.04 2.88 3.14 1fjhA1 ASN 86 HB3 -0.05 -0.03 -0.05 -0.04 2.79 2.62 1fjhA1 ASN 86 HD21 0.19 0.28 0.15 -0.04 7.03 7.61 1fjhA1 ASN 86 HD22 -0.12 -0.02 0.04 -0.04 7.74 7.60 1fjhA1 TYR 87 H 0.06 0.40 -0.27 -0.55 8.29 7.93 1fjhA1 TYR 87 HA -0.17 0.24 0.90 -0.75 4.56 4.78 1fjhA1 TYR 87 HB2 -0.24 -0.02 0.07 -0.04 3.06 2.83 1fjhA1 TYR 87 HB3 -0.52 -0.03 0.20 -0.04 2.98 2.59 1fjhA1 TYR 87 HD2 -1.00 0.03 -0.09 -0.04 7.15 6.06 1fjhA1 TYR 87 HE2 -0.20 0.16 -0.29 -0.04 6.85 6.49 1fjhA1 PHE 88 H -0.05 0.26 0.16 -0.55 8.34 8.16 1fjhA1 PHE 88 HA -0.07 -0.01 0.43 -0.75 4.62 4.22 1fjhA1 PHE 88 HB2 0.05 0.17 0.15 -0.04 3.15 3.48 1fjhA1 PHE 88 HB3 0.02 -0.04 0.04 -0.04 3.06 3.04 1fjhA1 PHE 88 HD2 0.09 0.00 0.02 -0.04 7.28 7.35 1fjhA1 PHE 88 HE2 0.10 0.04 -0.05 -0.04 7.38 7.43 1fjhA1 PHE 88 HZ 0.03 -0.04 -0.28 -0.04 7.32 7.00 1fjhA1 GLY 89 H 0.09 0.43 -0.21 -0.55 8.43 8.19 1fjhA1 GLY 89 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 1fjhA1 GLY 89 HA3 0.04 0.10 0.32 -0.51 4.01 3.96 1fjhA1 ALA 90 H -0.10 0.35 -0.71 -0.55 8.40 7.40 1fjhA1 ALA 90 HA -0.05 0.09 0.84 -0.75 4.34 4.46 1fjhA1 ALA 90 HB3 -0.14 0.05 0.05 -0.04 1.41 1.32 1fjhA1 THR 91 H -0.31 0.67 0.19 -0.55 8.28 8.28 1fjhA1 THR 91 HA -0.18 0.08 0.37 -0.75 4.39 3.90 1fjhA1 THR 91 HB -0.63 0.04 0.05 -0.04 4.32 3.74 1fjhA1 THR 91 HG23 -0.19 0.03 -0.03 -0.04 1.22 0.99 1fjhA1 GLU 92 H -0.01 0.42 -0.02 -0.55 8.60 8.43 1fjhA1 GLU 92 HA -0.02 0.08 0.39 -0.75 4.29 3.99 1fjhA1 GLU 92 HB2 -0.00 0.13 0.05 -0.04 2.09 2.22 1fjhA1 GLU 92 HB3 -0.03 -0.02 -0.02 -0.04 1.99 1.87 1fjhA1 GLU 92 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1fjhA1 GLU 92 HG3 0.20 -0.04 0.10 -0.04 2.34 2.56 1fjhA1 LEU 93 H -0.11 0.19 -0.50 -0.55 8.37 7.40 1fjhA1 LEU 93 HA -0.62 0.05 0.40 -0.75 4.35 3.43 1fjhA1 LEU 93 HB2 -0.08 0.16 0.06 -0.04 1.64 1.74 1fjhA1 LEU 93 HB3 -0.12 -0.00 -0.08 -0.04 1.64 1.40 1fjhA1 LEU 93 HG -0.21 -0.02 -0.06 -0.04 1.64 1.30 1fjhA1 LEU 93 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 1fjhA1 LEU 93 HD23 0.12 0.03 -0.01 -0.04 0.89 0.99 1fjhA1 MET 94 H -0.06 0.63 -0.04 -0.55 8.47 8.46 1fjhA1 MET 94 HA 0.26 0.04 0.33 -0.75 4.52 4.39 1fjhA1 MET 94 HB2 0.15 0.01 -0.02 -0.04 2.15 2.26 1fjhA1 MET 94 HB3 0.00 0.00 0.04 -0.04 2.03 2.04 1fjhA1 MET 94 HG2 -0.05 0.04 0.11 -0.04 2.63 2.69 1fjhA1 MET 94 HG3 0.12 0.03 -0.19 -0.04 2.56 2.48 1fjhA1 MET 94 HE3 -0.21 0.00 -0.24 -0.04 2.10 1.61 1fjhA1 ASP 95 H 0.02 0.53 -0.24 -0.55 8.40 8.16 1fjhA1 ASP 95 HA 0.21 0.05 0.39 -0.75 4.63 4.53 1fjhA1 ASP 95 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 1fjhA1 ASP 95 HB3 0.05 -0.04 -0.01 -0.04 2.70 2.65 1fjhA1 ALA 96 H -0.16 0.40 -0.27 -0.55 8.40 7.83 1fjhA1 ALA 96 HA -0.04 0.04 0.52 -0.75 4.34 4.11 1fjhA1 ALA 96 HB3 -0.26 -0.02 0.10 -0.04 1.41 1.20 1fjhA1 PHE 97 H -0.06 0.43 -0.28 -0.55 8.34 7.87 1fjhA1 PHE 97 HA -0.01 0.11 0.70 -0.75 4.62 4.67 1fjhA1 PHE 97 HB2 0.10 0.07 0.01 -0.04 3.15 3.28 1fjhA1 PHE 97 HB3 0.03 -0.06 0.03 -0.04 3.06 3.02 1fjhA1 PHE 97 HD2 0.04 0.02 -0.22 -0.04 7.28 7.07 1fjhA1 PHE 97 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.29 1fjhA1 PHE 97 HZ 0.02 -0.04 -0.10 -0.04 7.32 7.16 1fjhA1 LEU 98 H 0.01 0.31 -0.30 -0.55 8.37 7.85 1fjhA1 LEU 98 HA -0.50 0.02 0.31 -0.75 4.35 3.42 1fjhA1 LEU 98 HB2 -0.28 0.10 0.13 -0.04 1.64 1.55 1fjhA1 LEU 98 HB3 -0.29 0.03 0.00 -0.04 1.64 1.35 1fjhA1 LEU 98 HG -2.41 -0.02 -0.03 -0.04 1.64 -0.86 1fjhA1 LEU 98 HD13 -0.48 -0.01 -0.10 -0.04 0.93 0.31 1fjhA1 LEU 98 HD23 -0.83 -0.00 -0.04 -0.04 0.89 -0.02 1fjhA1 PRO 99 HA -0.10 0.07 0.41 -0.51 4.44 4.31 1fjhA1 PRO 99 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1fjhA1 PRO 99 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 1fjhA1 PRO 99 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1fjhA1 PRO 99 HG3 -0.06 -0.00 0.02 -0.04 2.03 1.95 1fjhA1 PRO 99 HD2 0.01 0.29 -0.29 -0.04 3.68 3.64 1fjhA1 PRO 99 HD3 -0.08 0.14 0.01 -0.04 3.65 3.68 1fjhA1 ALA 100 H 0.00 0.21 -0.39 -0.55 8.40 7.68 1fjhA1 ALA 100 HA -0.03 0.10 0.48 -0.75 4.34 4.13 1fjhA1 ALA 100 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1fjhA1 LEU 101 H -0.06 0.49 -0.02 -0.55 8.37 8.24 1fjhA1 LEU 101 HA -0.04 0.24 0.49 -0.75 4.35 4.28 1fjhA1 LEU 101 HB2 -0.20 0.05 0.08 -0.04 1.64 1.53 1fjhA1 LEU 101 HB3 -0.07 0.03 -0.14 -0.04 1.64 1.41 1fjhA1 LEU 101 HG 0.14 -0.05 -0.19 -0.04 1.64 1.49 1fjhA1 LEU 101 HD13 0.04 -0.00 -0.31 -0.04 0.93 0.62 1fjhA1 LEU 101 HD23 0.07 0.00 -0.19 -0.04 0.89 0.73 1fjhA1 LYS 102 H -0.14 0.49 -0.22 -0.55 8.42 7.99 1fjhA1 LYS 102 HA -0.11 0.12 0.34 -0.75 4.32 3.91 1fjhA1 LYS 102 HB2 -0.17 0.04 0.12 -0.04 1.87 1.82 1fjhA1 LYS 102 HB3 -0.09 0.09 0.07 -0.04 1.79 1.82 1fjhA1 LYS 102 HG2 -0.07 -0.05 0.02 -0.04 1.46 1.32 1fjhA1 LYS 102 HG3 -0.11 0.26 0.16 -0.04 1.46 1.73 1fjhA1 LYS 102 HD2 -0.15 -0.05 -0.00 -0.04 1.69 1.44 1fjhA1 LYS 102 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.51 1fjhA1 LYS 102 HE2 -0.08 0.07 0.08 -0.04 2.99 3.01 1fjhA1 LYS 102 HE3 -0.08 -0.10 0.00 -0.04 2.99 2.77 1fjhA1 LYS 103 H -0.05 0.22 -0.51 -0.55 8.42 7.53 1fjhA1 LYS 103 HA -0.02 0.03 0.61 -0.75 4.32 4.17 1fjhA1 LYS 103 HB2 -0.02 0.08 0.11 -0.04 1.87 1.99 1fjhA1 LYS 103 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.85 1fjhA1 LYS 103 HG2 -0.03 -0.11 0.01 -0.04 1.46 1.30 1fjhA1 LYS 103 HG3 -0.04 0.17 0.07 -0.04 1.46 1.62 1fjhA1 LYS 103 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1fjhA1 LYS 103 HD3 -0.02 -0.11 -0.04 -0.04 1.68 1.46 1fjhA1 LYS 103 HE2 -0.03 0.05 0.05 -0.04 2.99 3.02 1fjhA1 LYS 103 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1fjhA1 GLY 104 H -0.03 0.54 -0.28 -0.55 8.43 8.12 1fjhA1 GLY 104 HA2 0.02 -0.03 0.43 -0.51 4.01 3.93 1fjhA1 GLY 104 HA3 0.01 0.16 0.34 -0.51 4.01 4.01 1fjhA1 HIS 105 H 0.12 0.07 0.13 -0.55 8.41 8.18 1fjhA1 HIS 105 HA -0.00 0.10 0.79 -0.75 4.63 4.76 1fjhA1 HIS 105 HB2 0.00 0.00 0.08 -0.04 3.26 3.31 1fjhA1 HIS 105 HB3 0.02 -0.03 0.17 -0.04 3.20 3.32 1fjhA1 HIS 105 HD2 0.03 -0.00 -0.04 -0.04 6.97 6.91 1fjhA1 HIS 105 HE1 0.00 -0.05 0.01 -0.04 7.75 7.67 1fjhA1 GLN 106 H -0.18 0.13 0.19 -0.55 8.47 8.05 1fjhA1 GLN 106 HA -0.15 0.02 0.35 -0.75 4.36 3.83 1fjhA1 GLN 106 HB2 -0.36 0.10 -0.11 -0.04 2.15 1.74 1fjhA1 GLN 106 HB3 -0.16 0.00 0.18 -0.04 2.02 2.00 1fjhA1 GLN 106 HG2 -0.21 0.01 0.08 -0.04 2.40 2.24 1fjhA1 GLN 106 HG3 -0.71 -0.06 0.00 -0.04 2.39 1.58 1fjhA1 GLN 106 HE21 -0.02 -0.06 0.02 -0.04 6.97 6.87 1fjhA1 GLN 106 HE22 -0.08 -0.00 0.03 -0.04 7.69 7.60 1fjhA1 PRO 107 HA -0.02 0.38 0.51 -0.51 4.44 4.80 1fjhA1 PRO 107 HB2 -0.01 -0.15 -0.11 -0.04 2.28 1.97 1fjhA1 PRO 107 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1fjhA1 PRO 107 HG2 -0.03 0.04 0.11 -0.04 2.03 2.10 1fjhA1 PRO 107 HG3 -0.04 0.17 -0.04 -0.04 2.03 2.08 1fjhA1 PRO 107 HD2 -0.06 -0.00 0.15 -0.04 3.68 3.72 1fjhA1 PRO 107 HD3 -0.04 0.19 -0.35 -0.04 3.65 3.42 1fjhA1 ALA 108 H 0.01 0.39 0.39 -0.55 8.40 8.64 1fjhA1 ALA 108 HA 0.08 0.14 0.75 -0.75 4.34 4.56 1fjhA1 ALA 108 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.37 1fjhA1 ALA 109 H 0.09 0.57 0.28 -0.55 8.40 8.79 1fjhA1 ALA 109 HA 0.05 0.19 1.07 -0.75 4.34 4.89 1fjhA1 ALA 109 HB3 0.15 -0.03 0.01 -0.04 1.41 1.50 1fjhA1 VAL 110 H -0.01 0.63 0.44 -0.55 8.24 8.75 1fjhA1 VAL 110 HA -0.06 0.35 0.98 -0.75 4.13 4.63 1fjhA1 VAL 110 HB -0.02 -0.07 0.05 -0.04 2.12 2.04 1fjhA1 VAL 110 HG13 -0.02 -0.04 -0.26 -0.04 0.97 0.60 1fjhA1 VAL 110 HG23 -0.04 0.02 -0.30 -0.04 0.95 0.59 1fjhA1 VAL 111 H -0.09 0.63 0.41 -0.55 8.24 8.64 1fjhA1 VAL 111 HA -0.05 0.08 1.04 -0.75 4.13 4.45 1fjhA1 VAL 111 HB -0.13 -0.01 0.08 -0.04 2.12 2.02 1fjhA1 VAL 111 HG13 -0.10 -0.00 -0.17 -0.04 0.97 0.65 1fjhA1 VAL 111 HG23 -0.16 0.01 -0.15 -0.04 0.95 0.61 1fjhA1 ILE 112 H -0.03 0.63 0.27 -0.55 8.25 8.57 1fjhA1 ILE 112 HA -0.02 -0.01 0.80 -0.75 4.18 4.19 1fjhA1 ILE 112 HB -0.00 0.10 0.28 -0.04 1.89 2.23 1fjhA1 ILE 112 HG12 -0.00 -0.04 -0.09 -0.04 1.49 1.31 1fjhA1 ILE 112 HG13 -0.01 0.05 -0.14 -0.04 1.21 1.08 1fjhA1 ILE 112 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1fjhA1 ILE 112 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.77 1fjhA1 SER 113 H -0.04 0.52 0.30 -0.55 8.46 8.70 1fjhA1 SER 113 HA -0.08 0.16 0.76 -0.75 4.49 4.57 1fjhA1 SER 113 HB2 -0.08 0.04 0.04 -0.04 3.95 3.91 1fjhA1 SER 113 HB3 -0.06 0.02 0.19 -0.04 3.93 4.04 1fjhA1 SER 114 H -0.07 0.27 0.21 -0.55 8.46 8.33 1fjhA1 SER 114 HA 0.01 0.18 0.49 -0.75 4.49 4.41 1fjhA1 SER 114 HB2 0.05 0.30 -0.02 -0.04 3.95 4.25 1fjhA1 SER 114 HB3 -0.14 -0.08 -0.16 -0.04 3.93 3.51 1fjhA1 VAL 115 H -0.00 0.72 0.12 -0.55 8.24 8.53 1fjhA1 VAL 115 HA -0.07 0.08 0.39 -0.75 4.13 3.78 1fjhA1 VAL 115 HB -0.03 -0.01 0.02 -0.04 2.12 2.06 1fjhA1 VAL 115 HG13 0.02 0.04 -0.24 -0.04 0.97 0.74 1fjhA1 VAL 115 HG23 0.02 0.05 0.07 -0.04 0.95 1.05 1fjhA1 ALA 116 H -0.07 0.11 -0.34 -0.55 8.40 7.56 1fjhA1 ALA 116 HA -0.88 0.09 0.32 -0.75 4.34 3.12 1fjhA1 ALA 116 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 1fjhA1 SER 117 H -0.15 0.47 -0.58 -0.55 8.46 7.65 1fjhA1 SER 117 HA -0.09 0.04 0.27 -0.75 4.49 3.95 1fjhA1 SER 117 HB2 -0.06 0.02 -0.03 -0.04 3.95 3.84 1fjhA1 SER 117 HB3 -0.10 -0.08 -0.07 -0.04 3.93 3.63 1fjhA1 ALA 118 H -0.19 0.47 -0.40 -0.55 8.40 7.74 1fjhA1 ALA 118 HA -0.00 0.19 0.77 -0.75 4.34 4.54 1fjhA1 ALA 118 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 1fjhA1 HIS 119 H -0.05 0.52 -0.33 -0.55 8.41 8.00 1fjhA1 HIS 119 HA 0.01 0.15 0.64 -0.75 4.63 4.68 1fjhA1 HIS 119 HB2 0.03 0.10 0.09 -0.04 3.26 3.44 1fjhA1 HIS 119 HB3 0.02 -0.05 0.15 -0.04 3.20 3.28 1fjhA1 HIS 119 HD2 0.02 0.11 -0.38 -0.04 6.97 6.68 1fjhA1 HIS 119 HE1 0.04 -0.04 -0.12 -0.04 7.75 7.58 1fjhA1 LEU 120 H 0.06 0.31 -0.46 -0.55 8.37 7.73 1fjhA1 LEU 120 HA 0.04 0.09 0.59 -0.75 4.35 4.31 1fjhA1 LEU 120 HB2 0.04 0.01 -0.35 -0.04 1.64 1.30 1fjhA1 LEU 120 HB3 0.02 0.02 -0.14 -0.04 1.64 1.50 1fjhA1 LEU 120 HG -0.01 0.09 -0.25 -0.04 1.64 1.43 1fjhA1 LEU 120 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1fjhA1 LEU 120 HD23 -0.02 -0.04 -0.10 -0.04 0.89 0.69 1fjhA1 ALA 121 H 0.02 0.15 0.03 -0.55 8.40 8.05 1fjhA1 ALA 121 HA 0.05 0.18 0.62 -0.75 4.34 4.44 1fjhA1 ALA 121 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1fjhA1 PHE 122 H 0.17 0.24 0.17 -0.55 8.34 8.36 1fjhA1 PHE 122 HA -0.04 0.07 0.36 -0.75 4.62 4.26 1fjhA1 PHE 122 HB2 -0.03 0.10 0.13 -0.04 3.15 3.31 1fjhA1 PHE 122 HB3 -0.03 -0.01 0.10 -0.04 3.06 3.08 1fjhA1 PHE 122 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.10 1fjhA1 PHE 122 HE2 -0.04 0.02 -0.02 -0.04 7.38 7.31 1fjhA1 PHE 122 HZ -0.03 0.05 -0.05 -0.04 7.32 7.25 1fjhA1 ASP 123 H 0.10 0.10 -0.18 -0.55 8.40 7.86 1fjhA1 ASP 123 HA -0.07 0.12 0.43 -0.75 4.63 4.36 1fjhA1 ASP 123 HB2 0.00 0.05 0.09 -0.04 2.71 2.81 1fjhA1 ASP 123 HB3 0.06 0.01 0.06 -0.04 2.70 2.80 1fjhA1 LYS 124 H -0.05 0.36 -0.66 -0.55 8.42 7.52 1fjhA1 LYS 124 HA -0.06 0.20 0.77 -0.75 4.32 4.48 1fjhA1 LYS 124 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.80 1fjhA1 LYS 124 HB3 -0.03 0.01 0.15 -0.04 1.79 1.88 1fjhA1 LYS 124 HG2 -0.01 -0.13 -0.32 -0.04 1.46 0.96 1fjhA1 LYS 124 HG3 -0.01 -0.00 -0.05 -0.04 1.46 1.36 1fjhA1 LYS 124 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1fjhA1 LYS 124 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 1fjhA1 LYS 124 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1fjhA1 LYS 124 HE3 -0.02 0.18 -0.21 -0.04 2.99 2.90 1fjhA1 ASN 125 H -0.18 0.35 -0.23 -0.55 8.53 7.92 1fjhA1 ASN 125 HA -0.09 0.16 0.65 -0.75 4.76 4.72 1fjhA1 ASN 125 HB2 -0.12 0.13 -0.02 -0.04 2.88 2.83 1fjhA1 ASN 125 HB3 -0.36 0.08 0.28 -0.04 2.79 2.75 1fjhA1 ASN 125 HD21 -0.08 0.39 0.15 -0.04 7.03 7.44 1fjhA1 ASN 125 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 1fjhA1 PRO 126 HA -0.09 0.09 0.31 -0.51 4.44 4.25 1fjhA1 PRO 126 HB2 -0.05 0.01 0.01 -0.04 2.28 2.21 1fjhA1 PRO 126 HB3 -0.04 0.08 0.09 -0.04 2.02 2.10 1fjhA1 PRO 126 HG2 -0.05 -0.04 0.00 -0.04 2.03 1.90 1fjhA1 PRO 126 HG3 -0.03 0.08 0.06 -0.04 2.03 2.09 1fjhA1 PRO 126 HD2 -0.06 0.04 0.29 -0.04 3.68 3.91 1fjhA1 PRO 126 HD3 -0.05 0.36 0.25 -0.04 3.65 4.17 1fjhA1 LEU 127 H -0.13 0.05 -0.58 -0.55 8.37 7.17 1fjhA1 LEU 127 HA -0.11 0.18 0.80 -0.75 4.35 4.46 1fjhA1 LEU 127 HB2 -0.15 0.07 -0.12 -0.04 1.64 1.41 1fjhA1 LEU 127 HB3 -0.16 -0.05 -0.01 -0.04 1.64 1.38 1fjhA1 LEU 127 HG -0.07 -0.01 -0.16 -0.04 1.64 1.35 1fjhA1 LEU 127 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 1fjhA1 LEU 127 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.69 1fjhA1 ALA 128 H -0.26 0.40 -0.08 -0.55 8.40 7.91 1fjhA1 ALA 128 HA -0.31 0.01 0.34 -0.75 4.34 3.63 1fjhA1 ALA 128 HB3 -0.87 0.02 0.15 -0.04 1.41 0.67 1fjhA1 LEU 129 H -0.19 0.21 -0.11 -0.55 8.37 7.74 1fjhA1 LEU 129 HA -0.05 0.09 0.37 -0.75 4.35 4.01 1fjhA1 LEU 129 HB2 -0.08 0.00 0.04 -0.04 1.64 1.57 1fjhA1 LEU 129 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.51 1fjhA1 LEU 129 HG -0.05 0.03 -0.01 -0.04 1.64 1.57 1fjhA1 LEU 129 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1fjhA1 LEU 129 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.69 1fjhA1 ALA 130 H -0.08 0.16 -0.25 -0.55 8.40 7.68 1fjhA1 ALA 130 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1fjhA1 ALA 130 HB3 -0.03 0.04 0.04 -0.04 1.41 1.42 1fjhA1 LEU 131 H -0.17 0.67 -0.10 -0.55 8.37 8.22 1fjhA1 LEU 131 HA -0.15 -0.07 0.31 -0.75 4.35 3.68 1fjhA1 LEU 131 HB2 -0.52 0.14 0.07 -0.04 1.64 1.29 1fjhA1 LEU 131 HB3 -1.75 -0.01 -0.06 -0.04 1.64 -0.22 1fjhA1 LEU 131 HG -0.33 0.10 0.01 -0.04 1.64 1.38 1fjhA1 LEU 131 HD13 -0.62 -0.01 -0.12 -0.04 0.93 0.14 1fjhA1 LEU 131 HD23 -0.53 -0.04 -0.08 -0.04 0.89 0.20 1fjhA1 GLU 132 H -0.06 0.64 -0.06 -0.55 8.60 8.58 1fjhA1 GLU 132 HA 0.15 0.03 0.38 -0.75 4.29 4.10 1fjhA1 GLU 132 HB2 0.07 0.11 0.15 -0.04 2.09 2.38 1fjhA1 GLU 132 HB3 0.09 -0.00 -0.06 -0.04 1.99 1.97 1fjhA1 GLU 132 HG2 0.14 0.01 0.04 -0.04 2.34 2.49 1fjhA1 GLU 132 HG3 0.26 -0.03 0.02 -0.04 2.34 2.55 1fjhA1 ALA 133 H 0.04 0.50 -0.26 -0.55 8.40 8.13 1fjhA1 ALA 133 HA 0.06 0.09 0.51 -0.75 4.34 4.24 1fjhA1 ALA 133 HB3 0.03 -0.04 0.10 -0.04 1.41 1.47 1fjhA1 GLY 134 H 0.19 0.38 -0.52 -0.55 8.43 7.93 1fjhA1 GLY 134 HA2 0.49 0.02 0.28 -0.51 4.01 4.29 1fjhA1 GLY 134 HA3 0.15 0.09 0.48 -0.51 4.01 4.22 1fjhA1 GLU 135 H 0.12 0.58 -0.15 -0.55 8.60 8.61 1fjhA1 GLU 135 HA -0.00 0.10 0.61 -0.75 4.29 4.25 1fjhA1 GLU 135 HB2 0.03 0.02 0.18 -0.04 2.09 2.27 1fjhA1 GLU 135 HB3 0.01 -0.18 0.10 -0.04 1.99 1.89 1fjhA1 GLU 135 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1fjhA1 GLU 135 HG3 0.03 0.17 -0.20 -0.04 2.34 2.29 1fjhA1 GLU 136 H -0.14 0.46 0.07 -0.55 8.60 8.44 1fjhA1 GLU 136 HA 0.24 0.08 0.27 -0.75 4.29 4.13 1fjhA1 GLU 136 HB2 -0.69 0.15 0.08 -0.04 2.09 1.59 1fjhA1 GLU 136 HB3 -0.18 -0.04 0.11 -0.04 1.99 1.84 1fjhA1 GLU 136 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.09 1fjhA1 GLU 136 HG3 0.16 0.00 -0.01 -0.04 2.34 2.46 1fjhA1 ALA 137 H -0.04 0.17 -0.04 -0.55 8.40 7.95 1fjhA1 ALA 137 HA -0.02 0.05 0.41 -0.75 4.34 4.04 1fjhA1 ALA 137 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1fjhA1 LYS 138 H -0.00 0.10 -0.32 -0.55 8.42 7.64 1fjhA1 LYS 138 HA -0.01 0.07 0.36 -0.75 4.32 3.99 1fjhA1 LYS 138 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1fjhA1 LYS 138 HB3 0.01 0.13 0.08 -0.04 1.79 1.96 1fjhA1 LYS 138 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1fjhA1 LYS 138 HG3 -0.00 0.00 0.02 -0.04 1.46 1.44 1fjhA1 LYS 138 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1fjhA1 LYS 138 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.64 1fjhA1 LYS 138 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1fjhA1 LYS 138 HE3 0.00 -0.05 0.00 -0.04 2.99 2.90 1fjhA1 ALA 139 H 0.03 0.49 -0.17 -0.55 8.40 8.20 1fjhA1 ALA 139 HA -0.03 0.06 0.42 -0.75 4.34 4.03 1fjhA1 ALA 139 HB3 0.03 0.01 0.01 -0.04 1.41 1.43 1fjhA1 ARG 140 H 0.01 0.66 -0.06 -0.55 8.46 8.53 1fjhA1 ARG 140 HA -0.01 -0.02 0.45 -0.75 4.34 4.00 1fjhA1 ARG 140 HB2 -0.02 0.12 0.16 -0.04 1.90 2.12 1fjhA1 ARG 140 HB3 -0.02 -0.13 0.05 -0.04 1.80 1.66 1fjhA1 ARG 140 HG2 0.04 0.05 0.15 -0.04 1.67 1.87 1fjhA1 ARG 140 HG3 0.06 0.16 0.08 -0.04 1.67 1.93 1fjhA1 ARG 140 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 1fjhA1 ARG 140 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.09 1fjhA1 ALA 141 H -0.08 0.61 -0.17 -0.55 8.40 8.22 1fjhA1 ALA 141 HA -0.41 -0.03 0.38 -0.75 4.34 3.53 1fjhA1 ALA 141 HB3 -0.13 0.04 0.08 -0.04 1.41 1.36 1fjhA1 ILE 142 H -0.08 0.43 -0.30 -0.55 8.25 7.75 1fjhA1 ILE 142 HA -0.02 0.05 0.33 -0.75 4.18 3.78 1fjhA1 ILE 142 HB -0.04 0.16 0.15 -0.04 1.89 2.12 1fjhA1 ILE 142 HG12 -0.01 -0.04 0.02 -0.04 1.49 1.42 1fjhA1 ILE 142 HG13 -0.03 0.27 0.10 -0.04 1.21 1.51 1fjhA1 ILE 142 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.63 1fjhA1 ILE 142 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.78 1fjhA1 VAL 143 H -0.06 0.37 -0.16 -0.55 8.24 7.84 1fjhA1 VAL 143 HA -0.01 0.12 0.56 -0.75 4.13 4.04 1fjhA1 VAL 143 HB 0.00 -0.02 0.05 -0.04 2.12 2.11 1fjhA1 VAL 143 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1fjhA1 VAL 143 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 1fjhA1 GLU 144 H -0.12 0.54 -0.13 -0.55 8.60 8.35 1fjhA1 GLU 144 HA 0.00 0.02 0.59 -0.75 4.29 4.15 1fjhA1 GLU 144 HB2 -0.20 0.12 0.08 -0.04 2.09 2.05 1fjhA1 GLU 144 HB3 -0.01 -0.02 0.14 -0.04 1.99 2.06 1fjhA1 GLU 144 HG2 -0.01 -0.17 0.03 -0.04 2.34 2.15 1fjhA1 GLU 144 HG3 -0.05 0.24 0.05 -0.04 2.34 2.54 1fjhA1 HIS 145 H -0.02 0.32 -0.48 -0.55 8.41 7.70 1fjhA1 HIS 145 HA 0.00 0.13 0.84 -0.75 4.63 4.84 1fjhA1 HIS 145 HB2 -0.00 0.14 0.05 -0.04 3.26 3.40 1fjhA1 HIS 145 HB3 -0.00 -0.05 0.13 -0.04 3.20 3.23 1fjhA1 HIS 145 HD2 0.00 0.11 -0.29 -0.04 6.97 6.75 1fjhA1 HIS 145 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.64 1fjhA1 ALA 146 H 0.05 0.15 -0.31 -0.55 8.40 7.73 1fjhA1 ALA 146 HA 0.04 0.10 0.50 -0.75 4.34 4.23 1fjhA1 ALA 146 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1fjhA1 GLY 147 H 0.04 0.08 -0.24 -0.55 8.43 7.76 1fjhA1 GLY 147 HA2 0.02 0.00 0.25 -0.51 4.01 3.78 1fjhA1 GLY 147 HA3 0.02 0.09 0.46 -0.51 4.01 4.08 1fjhA1 GLU 148 H 0.01 0.16 0.19 -0.55 8.60 8.42 1fjhA1 GLU 148 HA 0.01 -0.07 0.40 -0.75 4.29 3.88 1fjhA1 GLU 148 HB2 0.01 -0.00 0.04 -0.04 2.09 2.09 1fjhA1 GLU 148 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1fjhA1 GLU 148 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 1fjhA1 GLU 148 HG3 0.00 0.01 0.02 -0.04 2.34 2.34 1fjhA1 GLN 149 H 0.01 0.10 0.22 -0.55 8.47 8.25 1fjhA1 GLN 149 HA 0.01 -0.09 0.43 -0.75 4.36 3.96 1fjhA1 GLN 149 HB2 0.02 -0.10 0.23 -0.04 2.15 2.26 1fjhA1 GLN 149 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1fjhA1 GLN 149 HG2 0.01 -0.04 -0.67 -0.04 2.40 1.66 1fjhA1 GLN 149 HG3 0.01 0.12 -0.04 -0.04 2.39 2.44 1fjhA1 GLN 149 HE21 0.01 0.03 -0.01 -0.04 6.97 6.95 1fjhA1 GLN 149 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 1fjhA1 GLY 150 H 0.02 0.46 -0.20 -0.55 8.43 8.16 1fjhA1 GLY 150 HA2 0.02 0.12 0.47 -0.51 4.01 4.11 1fjhA1 GLY 150 HA3 0.02 0.19 0.32 -0.51 4.01 4.02 1fjhA1 GLY 151 H 0.02 0.07 -0.17 -0.55 8.43 7.80 1fjhA1 GLY 151 HA2 0.04 0.12 0.48 -0.51 4.01 4.14 1fjhA1 GLY 151 HA3 0.02 -0.02 0.34 -0.51 4.01 3.84 1fjhA1 ASN 152 H 0.03 0.13 -0.16 -0.55 8.53 7.99 1fjhA1 ASN 152 HA 0.10 0.04 0.48 -0.75 4.76 4.62 1fjhA1 ASN 152 HB2 0.04 0.16 0.14 -0.04 2.88 3.18 1fjhA1 ASN 152 HB3 0.07 0.06 0.05 -0.04 2.79 2.92 1fjhA1 ASN 152 HD21 0.01 0.03 0.05 -0.04 7.03 7.08 1fjhA1 ASN 152 HD22 0.02 0.05 0.09 -0.04 7.74 7.86 1fjhA1 LEU 153 H 0.04 0.39 -0.29 -0.55 8.37 7.97 1fjhA1 LEU 153 HA 0.02 0.06 0.42 -0.75 4.35 4.10 1fjhA1 LEU 153 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1fjhA1 LEU 153 HB3 0.01 0.08 0.18 -0.04 1.64 1.88 1fjhA1 LEU 153 HG -0.01 -0.05 -0.30 -0.04 1.64 1.24 1fjhA1 LEU 153 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.88 1fjhA1 LEU 153 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 1fjhA1 ALA 154 H 0.04 0.58 -0.13 -0.55 8.40 8.35 1fjhA1 ALA 154 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1fjhA1 ALA 154 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 1fjhA1 TYR 155 H 0.16 0.46 -0.25 -0.55 8.29 8.11 1fjhA1 TYR 155 HA 0.00 0.11 0.45 -0.75 4.56 4.37 1fjhA1 TYR 155 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1fjhA1 TYR 155 HB3 0.01 -0.02 0.17 -0.04 2.98 3.10 1fjhA1 TYR 155 HD2 0.01 0.07 -0.02 -0.04 7.15 7.17 1fjhA1 TYR 155 HE2 -0.00 -0.01 -0.09 -0.04 6.85 6.72 1fjhA1 ALA 156 H 0.14 0.69 0.10 -0.55 8.40 8.79 1fjhA1 ALA 156 HA -0.07 -0.04 0.27 -0.75 4.34 3.74 1fjhA1 ALA 156 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 1fjhA1 GLY 157 H -0.01 0.53 -0.24 -0.55 8.43 8.16 1fjhA1 GLY 157 HA2 -0.05 -0.02 0.34 -0.51 4.01 3.77 1fjhA1 GLY 157 HA3 -0.05 0.13 0.27 -0.51 4.01 3.84 1fjhA1 SER 158 H -0.08 0.48 -0.29 -0.55 8.46 8.03 1fjhA1 SER 158 HA -0.10 -0.02 0.41 -0.75 4.49 4.03 1fjhA1 SER 158 HB2 -0.02 -0.08 -0.03 -0.04 3.95 3.78 1fjhA1 SER 158 HB3 -0.05 -0.03 0.10 -0.04 3.93 3.91 1fjhA1 LYS 159 H -0.21 0.57 -0.18 -0.55 8.42 8.04 1fjhA1 LYS 159 HA -0.12 0.09 0.42 -0.75 4.32 3.95 1fjhA1 LYS 159 HB2 -0.28 0.08 -0.01 -0.04 1.87 1.62 1fjhA1 LYS 159 HB3 -0.20 -0.14 -0.05 -0.04 1.79 1.37 1fjhA1 LYS 159 HG2 -0.68 0.15 0.03 -0.04 1.46 0.92 1fjhA1 LYS 159 HG3 -0.78 -0.10 -0.14 -0.04 1.46 0.39 1fjhA1 LYS 159 HD2 -0.18 -0.17 -0.07 -0.04 1.69 1.24 1fjhA1 LYS 159 HD3 -0.19 0.02 -0.05 -0.04 1.68 1.42 1fjhA1 LYS 159 HE2 -0.23 -0.08 -0.02 -0.04 2.99 2.62 1fjhA1 LYS 159 HE3 -0.17 -0.02 -0.11 -0.04 2.99 2.65 1fjhA1 ASN 160 H -0.07 0.68 -0.14 -0.55 8.53 8.45 1fjhA1 ASN 160 HA -0.02 0.05 0.55 -0.75 4.76 4.59 1fjhA1 ASN 160 HB2 -0.00 0.10 0.17 -0.04 2.88 3.11 1fjhA1 ASN 160 HB3 0.01 -0.01 0.13 -0.04 2.79 2.87 1fjhA1 ASN 160 HD21 0.11 -0.28 0.07 -0.04 7.03 6.88 1fjhA1 ASN 160 HD22 0.03 0.55 0.27 -0.04 7.74 8.55 1fjhA1 ALA 161 H 0.02 0.52 -0.17 -0.55 8.40 8.22 1fjhA1 ALA 161 HA 0.34 -0.01 0.41 -0.75 4.34 4.32 1fjhA1 ALA 161 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 1fjhA1 LEU 162 H 0.08 0.42 -0.38 -0.55 8.37 7.93 1fjhA1 LEU 162 HA -0.01 -0.00 0.42 -0.75 4.35 3.99 1fjhA1 LEU 162 HB2 0.00 0.23 0.19 -0.04 1.64 2.01 1fjhA1 LEU 162 HB3 -0.07 0.00 0.08 -0.04 1.64 1.61 1fjhA1 LEU 162 HG -0.14 0.12 0.15 -0.04 1.64 1.73 1fjhA1 LEU 162 HD13 -0.10 -0.03 -0.03 -0.04 0.93 0.73 1fjhA1 LEU 162 HD23 -0.22 -0.05 -0.01 -0.04 0.89 0.57 1fjhA1 THR 163 H -0.04 0.60 -0.01 -0.55 8.28 8.27 1fjhA1 THR 163 HA -0.11 0.02 0.39 -0.75 4.39 3.94 1fjhA1 THR 163 HB -0.06 0.13 0.16 -0.04 4.32 4.51 1fjhA1 THR 163 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.98 1fjhA1 VAL 164 H -0.07 0.47 -0.24 -0.55 8.24 7.85 1fjhA1 VAL 164 HA -0.22 0.04 0.47 -0.75 4.13 3.67 1fjhA1 VAL 164 HB -0.30 0.10 0.14 -0.04 2.12 2.02 1fjhA1 VAL 164 HG13 -0.99 -0.02 -0.09 -0.04 0.97 -0.16 1fjhA1 VAL 164 HG23 -0.33 0.02 0.06 -0.04 0.95 0.66 1fjhA1 ALA 165 H -0.04 0.55 -0.15 -0.55 8.40 8.21 1fjhA1 ALA 165 HA -0.07 -0.01 0.38 -0.75 4.34 3.89 1fjhA1 ALA 165 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 1fjhA1 VAL 166 H -0.16 0.53 -0.22 -0.55 8.24 7.84 1fjhA1 VAL 166 HA -0.31 0.04 0.37 -0.75 4.13 3.47 1fjhA1 VAL 166 HB -0.28 -0.01 -0.13 -0.04 2.12 1.66 1fjhA1 VAL 166 HG13 -0.24 0.02 -0.07 -0.04 0.97 0.64 1fjhA1 VAL 166 HG23 -0.16 -0.00 0.07 -0.04 0.95 0.82 1fjhA1 ARG 167 H -0.17 0.45 -0.18 -0.55 8.46 8.00 1fjhA1 ARG 167 HA -0.20 0.08 0.51 -0.75 4.34 3.98 1fjhA1 ARG 167 HB2 -0.16 0.04 0.21 -0.04 1.90 1.94 1fjhA1 ARG 167 HB3 -0.13 -0.07 0.09 -0.04 1.80 1.65 1fjhA1 ARG 167 HG2 -0.14 0.22 0.13 -0.04 1.67 1.83 1fjhA1 ARG 167 HG3 -0.15 0.03 0.05 -0.04 1.67 1.57 1fjhA1 ARG 167 HD2 -0.09 -0.07 -0.02 -0.04 3.22 2.99 1fjhA1 ARG 167 HD3 -0.12 -0.05 -0.06 -0.04 3.22 2.95 1fjhA1 LYS 168 H -0.15 0.59 -0.15 -0.55 8.42 8.15 1fjhA1 LYS 168 HA -0.08 0.02 0.51 -0.75 4.32 4.02 1fjhA1 LYS 168 HB2 -0.09 0.12 0.11 -0.04 1.87 1.97 1fjhA1 LYS 168 HB3 -0.05 -0.07 0.11 -0.04 1.79 1.75 1fjhA1 LYS 168 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.28 1fjhA1 LYS 168 HG3 -0.19 0.19 0.06 -0.04 1.46 1.48 1fjhA1 LYS 168 HD2 -0.11 0.00 -0.05 -0.04 1.69 1.50 1fjhA1 LYS 168 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1fjhA1 LYS 168 HE2 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1fjhA1 LYS 168 HE3 -0.42 -0.03 -0.04 -0.04 2.99 2.46 1fjhA1 ARG 169 H -0.15 0.37 -0.62 -0.55 8.46 7.51 1fjhA1 ARG 169 HA 0.06 0.07 0.77 -0.75 4.34 4.48 1fjhA1 ARG 169 HB2 -0.35 0.20 0.09 -0.04 1.90 1.80 1fjhA1 ARG 169 HB3 -0.22 -0.07 0.09 -0.04 1.80 1.55 1fjhA1 ARG 169 HG2 0.10 -0.06 -0.01 -0.04 1.67 1.65 1fjhA1 ARG 169 HG3 -0.06 0.08 -0.07 -0.04 1.67 1.58 1fjhA1 ARG 169 HD2 -0.23 0.03 -0.14 -0.04 3.22 2.85 1fjhA1 ARG 169 HD3 -0.14 -0.02 -0.07 -0.04 3.22 2.95 1fjhA1 ALA 170 H -0.11 0.42 -0.26 -0.55 8.40 7.90 1fjhA1 ALA 170 HA -0.06 0.07 0.41 -0.75 4.34 4.01 1fjhA1 ALA 170 HB3 -0.19 0.02 0.14 -0.04 1.41 1.34 1fjhA1 ALA 171 H 0.04 0.17 -0.20 -0.55 8.40 7.88 1fjhA1 ALA 171 HA 0.09 0.09 0.43 -0.75 4.34 4.19 1fjhA1 ALA 171 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1fjhA1 ALA 172 H 0.13 0.13 -0.14 -0.55 8.40 7.97 1fjhA1 ALA 172 HA 0.07 0.04 0.41 -0.75 4.34 4.11 1fjhA1 ALA 172 HB3 0.15 0.02 0.08 -0.04 1.41 1.62 1fjhA1 TRP 173 H 0.49 0.64 -0.10 -0.55 7.97 8.45 1fjhA1 TRP 173 HA 0.01 0.03 0.44 -0.75 4.62 4.35 1fjhA1 TRP 173 HB2 0.14 0.05 0.09 -0.04 3.23 3.46 1fjhA1 TRP 173 HB3 0.09 0.30 -0.02 -0.04 3.23 3.56 1fjhA1 TRP 173 HD1 0.01 -0.03 0.03 -0.04 7.22 7.19 1fjhA1 TRP 173 HE1 -0.01 -0.06 -0.08 -0.04 10.20 10.01 1fjhA1 TRP 173 HE3 0.03 0.18 -0.34 -0.04 7.59 7.42 1fjhA1 TRP 173 HZ2 -0.00 0.03 -0.24 -0.04 7.44 7.18 1fjhA1 TRP 173 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.95 1fjhA1 TRP 173 HH2 0.04 -0.06 -0.10 -0.04 7.19 7.03 1fjhA1 GLY 174 H 0.27 0.51 -0.18 -0.55 8.43 8.49 1fjhA1 GLY 174 HA2 -0.20 0.07 0.39 -0.51 4.01 3.76 1fjhA1 GLY 174 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 1fjhA1 GLU 175 H 0.05 0.54 -0.10 -0.55 8.60 8.54 1fjhA1 GLU 175 HA -0.01 -0.01 0.41 -0.75 4.29 3.93 1fjhA1 GLU 175 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1fjhA1 GLU 175 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.92 1fjhA1 GLU 175 HG2 0.01 -0.07 0.05 -0.04 2.34 2.28 1fjhA1 GLU 175 HG3 0.03 0.26 0.12 -0.04 2.34 2.71 1fjhA1 ALA 176 H -0.03 0.27 -0.49 -0.55 8.40 7.60 1fjhA1 ALA 176 HA -0.08 0.03 0.55 -0.75 4.34 4.09 1fjhA1 ALA 176 HB3 -0.20 -0.01 0.09 -0.04 1.41 1.26 1fjhA1 GLY 177 H -0.06 0.34 -0.51 -0.55 8.43 7.66 1fjhA1 GLY 177 HA2 -0.07 -0.01 0.29 -0.51 4.01 3.71 1fjhA1 GLY 177 HA3 -0.06 0.05 0.50 -0.51 4.01 4.00 1fjhA1 VAL 178 H -0.04 0.53 -0.06 -0.55 8.24 8.12 1fjhA1 VAL 178 HA -0.00 0.37 0.88 -0.75 4.13 4.63 1fjhA1 VAL 178 HB -0.03 -0.12 -0.04 -0.04 2.12 1.89 1fjhA1 VAL 178 HG13 0.18 0.01 -0.36 -0.04 0.97 0.76 1fjhA1 VAL 178 HG23 -0.17 0.04 -0.39 -0.04 0.95 0.39 1fjhA1 ARG 179 H 0.03 0.52 0.20 -0.55 8.46 8.65 1fjhA1 ARG 179 HA -0.04 -0.01 0.56 -0.75 4.34 4.10 1fjhA1 ARG 179 HB2 0.02 0.05 0.19 -0.04 1.90 2.11 1fjhA1 ARG 179 HB3 0.07 0.02 0.12 -0.04 1.80 1.96 1fjhA1 ARG 179 HG2 -0.16 -0.10 -0.07 -0.04 1.67 1.29 1fjhA1 ARG 179 HG3 -0.07 0.07 -0.01 -0.04 1.67 1.62 1fjhA1 ARG 179 HD2 -0.02 0.24 -0.05 -0.04 3.22 3.35 1fjhA1 ARG 179 HD3 -0.04 0.11 -0.07 -0.04 3.22 3.18 1fjhA1 LEU 180 H 0.57 0.09 0.22 -0.55 8.37 8.70 1fjhA1 LEU 180 HA -0.06 0.26 0.87 -0.75 4.35 4.66 1fjhA1 LEU 180 HB2 -0.33 0.11 -0.20 -0.04 1.64 1.18 1fjhA1 LEU 180 HB3 -0.19 -0.05 0.08 -0.04 1.64 1.44 1fjhA1 LEU 180 HG -0.44 -0.06 -0.28 -0.04 1.64 0.82 1fjhA1 LEU 180 HD13 -0.61 0.01 -0.10 -0.04 0.93 0.19 1fjhA1 LEU 180 HD23 -1.41 -0.00 -0.09 -0.04 0.89 -0.66 1fjhA1 ASN 181 H -0.10 0.62 0.34 -0.55 8.53 8.84 1fjhA1 ASN 181 HA -0.14 0.12 0.88 -0.75 4.76 4.87 1fjhA1 ASN 181 HB2 -0.06 0.04 -0.00 -0.04 2.88 2.82 1fjhA1 ASN 181 HB3 -0.05 0.07 0.09 -0.04 2.79 2.86 1fjhA1 ASN 181 HD21 -0.00 0.57 -0.15 -0.04 7.03 7.41 1fjhA1 ASN 181 HD22 -0.04 0.09 -0.11 -0.04 7.74 7.63 1fjhA1 THR 182 H -0.08 0.67 0.39 -0.55 8.28 8.71 1fjhA1 THR 182 HA -0.08 0.18 1.21 -0.75 4.39 4.96 1fjhA1 THR 182 HB -0.07 0.04 0.17 -0.04 4.32 4.42 1fjhA1 THR 182 HG23 -0.13 -0.01 -0.13 -0.04 1.22 0.92 1fjhA1 ILE 183 H -0.03 0.47 0.35 -0.55 8.25 8.49 1fjhA1 ILE 183 HA 0.00 0.22 0.91 -0.75 4.18 4.56 1fjhA1 ILE 183 HB 0.02 -0.02 0.03 -0.04 1.89 1.87 1fjhA1 ILE 183 HG12 -0.01 0.04 -0.10 -0.04 1.49 1.39 1fjhA1 ILE 183 HG13 -0.00 -0.07 -0.10 -0.04 1.21 0.99 1fjhA1 ILE 183 HG23 0.02 0.01 -0.18 -0.04 0.93 0.74 1fjhA1 ILE 183 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 1fjhA1 ALA 184 H 0.00 0.73 0.09 -0.55 8.40 8.68 1fjhA1 ALA 184 HA -0.01 0.16 0.71 -0.75 4.34 4.45 1fjhA1 ALA 184 HB3 -0.02 -0.01 -0.31 -0.04 1.41 1.03 1fjhA1 PRO 185 HA 0.02 0.21 0.56 -0.51 4.44 4.72 1fjhA1 PRO 185 HB2 0.04 0.06 -0.06 -0.04 2.28 2.28 1fjhA1 PRO 185 HB3 0.03 0.03 0.06 -0.04 2.02 2.11 1fjhA1 PRO 185 HG2 0.03 0.09 -0.02 -0.04 2.03 2.09 1fjhA1 PRO 185 HG3 0.02 0.01 -0.04 -0.04 2.03 1.98 1fjhA1 PRO 185 HD2 0.02 0.25 -0.09 -0.04 3.68 3.81 1fjhA1 PRO 185 HD3 0.01 0.18 -0.49 -0.04 3.65 3.31 1fjhA1 GLY 186 H 0.03 0.28 0.31 -0.55 8.43 8.50 1fjhA1 GLY 186 HA2 0.04 0.05 0.72 -0.51 4.01 4.31 1fjhA1 GLY 186 HA3 0.04 -0.03 0.42 -0.51 4.01 3.93 1fjhA1 ALA 187 H 0.03 0.03 0.11 -0.55 8.40 8.02 1fjhA1 ALA 187 HA 0.02 0.28 0.71 -0.75 4.34 4.60 1fjhA1 ALA 187 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1fjhA1 PHE 209 HA -0.00 -0.04 0.12 -0.75 4.62 3.94 1fjhA1 PHE 209 HB2 -0.00 -0.00 0.05 -0.04 3.15 3.15 1fjhA1 PHE 209 HB3 -0.00 0.04 0.06 -0.04 3.06 3.12 1fjhA1 PHE 209 HD2 0.00 0.07 0.06 -0.04 7.28 7.37 1fjhA1 PHE 209 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 1fjhA1 PHE 209 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1fjhA1 VAL 210 H -0.68 0.08 0.08 -0.55 8.24 7.18 1fjhA1 VAL 210 HA -0.20 0.24 0.95 -0.75 4.13 4.36 1fjhA1 VAL 210 HB -0.58 -0.06 0.05 -0.04 2.12 1.50 1fjhA1 VAL 210 HG13 -0.17 0.05 -0.04 -0.04 0.97 0.77 1fjhA1 VAL 210 HG23 -0.74 -0.02 -0.10 -0.04 0.95 0.04 1fjhA1 PRO 211 HA -0.00 0.05 0.39 -0.51 4.44 4.36 1fjhA1 PRO 211 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 1fjhA1 PRO 211 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1fjhA1 PRO 211 HG2 -0.03 0.02 0.08 -0.04 2.03 2.05 1fjhA1 PRO 211 HG3 -0.02 0.05 0.07 -0.04 2.03 2.08 1fjhA1 PRO 211 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 1fjhA1 PRO 211 HD3 -0.07 0.24 0.22 -0.04 3.65 4.00 1fjhA1 PRO 212 HA 0.03 0.15 0.49 -0.51 4.44 4.59 1fjhA1 PRO 212 HB2 0.03 -0.14 0.02 -0.04 2.28 2.14 1fjhA1 PRO 212 HB3 0.04 0.03 0.01 -0.04 2.02 2.06 1fjhA1 PRO 212 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 1fjhA1 PRO 212 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1fjhA1 PRO 212 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1fjhA1 PRO 212 HD3 0.03 0.18 0.16 -0.04 3.65 3.97 1fjhA1 MET 213 H 0.00 0.08 -0.01 -0.55 8.47 7.99 1fjhA1 MET 213 HA 0.01 0.01 0.50 -0.75 4.52 4.28 1fjhA1 MET 213 HB2 0.00 0.04 0.16 -0.04 2.15 2.31 1fjhA1 MET 213 HB3 -0.00 -0.00 0.09 -0.04 2.03 2.08 1fjhA1 MET 213 HG2 0.00 -0.01 -0.02 -0.04 2.63 2.56 1fjhA1 MET 213 HG3 0.00 0.02 -0.19 -0.04 2.56 2.35 1fjhA1 MET 213 HE3 0.01 -0.01 0.02 -0.04 2.10 2.07 1fjhA1 GLY 214 H 0.01 0.08 0.22 -0.55 8.43 8.19 1fjhA1 GLY 214 HA2 0.00 -0.06 0.33 -0.51 4.01 3.77 1fjhA1 GLY 214 HA3 -0.00 0.14 0.58 -0.51 4.01 4.21 1fjhA1 ARG 215 H 0.01 0.41 0.05 -0.55 8.46 8.38 1fjhA1 ARG 215 HA 0.00 0.07 0.71 -0.75 4.34 4.37 1fjhA1 ARG 215 HB2 -0.00 -0.08 0.11 -0.04 1.90 1.89 1fjhA1 ARG 215 HB3 -0.02 0.06 -0.23 -0.04 1.80 1.57 1fjhA1 ARG 215 HG2 -0.00 0.15 -0.13 -0.04 1.67 1.65 1fjhA1 ARG 215 HG3 0.02 -0.05 -0.29 -0.04 1.67 1.32 1fjhA1 ARG 215 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 1fjhA1 ARG 215 HD3 -0.06 0.00 -0.10 -0.04 3.22 3.02 1fjhA1 ARG 216 H 0.02 0.12 0.15 -0.55 8.46 8.19 1fjhA1 ARG 216 HA 0.02 0.03 0.67 -0.75 4.34 4.31 1fjhA1 ARG 216 HB2 0.02 0.02 0.06 -0.04 1.90 1.97 1fjhA1 ARG 216 HB3 0.02 0.01 0.11 -0.04 1.80 1.91 1fjhA1 ARG 216 HG2 0.01 -0.02 0.01 -0.04 1.67 1.63 1fjhA1 ARG 216 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 1fjhA1 ARG 216 HD2 0.01 0.03 0.02 -0.04 3.22 3.24 1fjhA1 ARG 216 HD3 0.01 -0.05 0.04 -0.04 3.22 3.18 1fjhA1 ALA 217 H 0.03 0.01 0.18 -0.55 8.40 8.07 1fjhA1 ALA 217 HA 0.07 0.22 0.77 -0.75 4.34 4.65 1fjhA1 ALA 217 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1fjhA1 GLU 218 H 0.07 0.15 0.10 -0.55 8.60 8.37 1fjhA1 GLU 218 HA 0.04 0.23 0.70 -0.75 4.29 4.51 1fjhA1 GLU 218 HB2 0.01 -0.07 0.06 -0.04 2.09 2.06 1fjhA1 GLU 218 HB3 0.02 -0.00 0.09 -0.04 1.99 2.05 1fjhA1 GLU 218 HG2 0.14 0.04 -0.08 -0.04 2.34 2.40 1fjhA1 GLU 218 HG3 0.10 0.05 -0.02 -0.04 2.34 2.44 1fjhA1 PRO 219 HA 0.01 0.07 0.38 -0.51 4.44 4.39 1fjhA1 PRO 219 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 1fjhA1 PRO 219 HB3 0.01 -0.01 -0.22 -0.04 2.02 1.76 1fjhA1 PRO 219 HG2 0.01 0.07 0.05 -0.04 2.03 2.13 1fjhA1 PRO 219 HG3 0.02 0.04 0.04 -0.04 2.03 2.08 1fjhA1 PRO 219 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 1fjhA1 PRO 219 HD3 0.02 0.23 0.22 -0.04 3.65 4.08 1fjhA1 SER 220 H -0.01 0.14 -0.40 -0.55 8.46 7.64 1fjhA1 SER 220 HA -0.01 0.10 0.37 -0.75 4.49 4.19 1fjhA1 SER 220 HB2 -0.05 0.10 0.02 -0.04 3.95 3.97 1fjhA1 SER 220 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1fjhA1 GLU 221 H -0.01 0.46 -0.27 -0.55 8.60 8.23 1fjhA1 GLU 221 HA -0.02 0.14 0.52 -0.75 4.29 4.17 1fjhA1 GLU 221 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 1fjhA1 GLU 221 HB3 0.02 0.03 0.22 -0.04 1.99 2.22 1fjhA1 GLU 221 HG2 -0.07 0.09 0.01 -0.04 2.34 2.33 1fjhA1 GLU 221 HG3 -0.03 -0.12 -0.02 -0.04 2.34 2.14 1fjhA1 MET 222 H 0.01 0.33 -0.38 -0.55 8.47 7.88 1fjhA1 MET 222 HA 0.02 0.12 0.67 -0.75 4.52 4.58 1fjhA1 MET 222 HB2 0.02 0.14 0.17 -0.04 2.15 2.43 1fjhA1 MET 222 HB3 0.02 0.01 0.01 -0.04 2.03 2.02 1fjhA1 MET 222 HG2 0.02 -0.01 -0.07 -0.04 2.63 2.53 1fjhA1 MET 222 HG3 0.02 -0.01 0.00 -0.04 2.56 2.53 1fjhA1 MET 222 HE3 0.03 -0.04 0.03 -0.04 2.10 2.07 1fjhA1 ALA 223 H 0.01 0.38 0.02 -0.55 8.40 8.27 1fjhA1 ALA 223 HA 0.02 0.05 0.34 -0.75 4.34 4.00 1fjhA1 ALA 223 HB3 0.01 0.03 -0.09 -0.04 1.41 1.31 1fjhA1 SER 224 H 0.01 0.39 -0.28 -0.55 8.46 8.02 1fjhA1 SER 224 HA 0.03 0.10 0.39 -0.75 4.49 4.25 1fjhA1 SER 224 HB2 0.01 0.02 0.01 -0.04 3.95 3.95 1fjhA1 SER 224 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 1fjhA1 VAL 225 H 0.04 0.21 -0.51 -0.55 8.24 7.43 1fjhA1 VAL 225 HA 0.14 0.10 0.47 -0.75 4.13 4.08 1fjhA1 VAL 225 HB 0.06 0.11 0.07 -0.04 2.12 2.32 1fjhA1 VAL 225 HG13 0.13 -0.01 -0.11 -0.04 0.97 0.94 1fjhA1 VAL 225 HG23 0.02 0.02 0.02 -0.04 0.95 0.98 1fjhA1 ILE 226 H 0.05 0.39 -0.16 -0.55 8.25 7.98 1fjhA1 ILE 226 HA 0.03 0.04 0.31 -0.75 4.18 3.80 1fjhA1 ILE 226 HB 0.02 0.06 0.08 -0.04 1.89 2.01 1fjhA1 ILE 226 HG12 0.01 -0.02 -0.11 -0.04 1.49 1.33 1fjhA1 ILE 226 HG13 0.02 0.12 -0.04 -0.04 1.21 1.28 1fjhA1 ILE 226 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.68 1fjhA1 ILE 226 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.64 1fjhA1 ALA 227 H 0.05 0.54 -0.24 -0.55 8.40 8.21 1fjhA1 ALA 227 HA 0.03 0.05 0.26 -0.75 4.34 3.92 1fjhA1 ALA 227 HB3 0.06 0.03 0.01 -0.04 1.41 1.46 1fjhA1 PHE 228 H 0.19 0.28 -0.45 -0.55 8.34 7.81 1fjhA1 PHE 228 HA 0.01 -0.01 0.37 -0.75 4.62 4.25 1fjhA1 PHE 228 HB2 0.01 -0.04 0.07 -0.04 3.15 3.14 1fjhA1 PHE 228 HB3 0.01 0.09 0.18 -0.04 3.06 3.30 1fjhA1 PHE 228 HD2 0.01 -0.00 -0.05 -0.04 7.28 7.19 1fjhA1 PHE 228 HE2 0.01 0.03 -0.20 -0.04 7.38 7.18 1fjhA1 PHE 228 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1fjhA1 LEU 229 H -0.04 0.50 -0.13 -0.55 8.37 8.15 1fjhA1 LEU 229 HA -0.67 0.01 0.37 -0.75 4.35 3.30 1fjhA1 LEU 229 HB2 -0.06 0.04 0.05 -0.04 1.64 1.62 1fjhA1 LEU 229 HB3 -0.12 0.00 -0.06 -0.04 1.64 1.42 1fjhA1 LEU 229 HG 0.09 0.02 -0.02 -0.04 1.64 1.69 1fjhA1 LEU 229 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.70 1fjhA1 LEU 229 HD23 -0.13 -0.01 -0.05 -0.04 0.89 0.66 1fjhA1 MET 230 H -0.09 0.33 -0.55 -0.55 8.47 7.61 1fjhA1 MET 230 HA -0.08 0.11 0.55 -0.75 4.52 4.34 1fjhA1 MET 230 HB2 -0.04 0.04 -0.01 -0.04 2.15 2.09 1fjhA1 MET 230 HB3 -0.08 -0.01 0.04 -0.04 2.03 1.95 1fjhA1 MET 230 HG2 -0.05 0.11 -0.16 -0.04 2.63 2.49 1fjhA1 MET 230 HG3 -0.05 -0.14 -0.19 -0.04 2.56 2.14 1fjhA1 MET 230 HE3 -0.08 -0.03 -0.05 -0.04 2.10 1.90 1fjhA1 SER 231 H -0.15 0.35 -0.38 -0.55 8.46 7.74 1fjhA1 SER 231 HA -0.02 0.28 0.90 -0.75 4.49 4.89 1fjhA1 SER 231 HB2 0.03 -0.05 0.14 -0.04 3.95 4.02 1fjhA1 SER 231 HB3 0.02 0.14 0.04 -0.04 3.93 4.09 1fjhA1 PRO 232 HA -0.03 0.14 0.39 -0.51 4.44 4.44 1fjhA1 PRO 232 HB2 0.02 -0.03 0.03 -0.04 2.28 2.25 1fjhA1 PRO 232 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 1fjhA1 PRO 232 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1fjhA1 PRO 232 HG3 -0.03 0.14 0.09 -0.04 2.03 2.18 1fjhA1 PRO 232 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 1fjhA1 PRO 232 HD3 0.00 0.27 0.25 -0.04 3.65 4.13 1fjhA1 ALA 233 H 0.02 0.12 -0.47 -0.55 8.40 7.53 1fjhA1 ALA 233 HA 0.09 0.04 0.41 -0.75 4.34 4.13 1fjhA1 ALA 233 HB3 0.23 0.01 0.04 -0.04 1.41 1.65 1fjhA1 ALA 234 H -0.14 0.64 -0.36 -0.55 8.40 7.99 1fjhA1 ALA 234 HA -0.05 0.04 0.74 -0.75 4.34 4.32 1fjhA1 ALA 234 HB3 -0.69 0.05 0.06 -0.04 1.41 0.79 1fjhA1 SER 235 H 0.01 0.43 -0.40 -0.55 8.46 7.95 1fjhA1 SER 235 HA -0.01 0.15 0.28 -0.75 4.49 4.15 1fjhA1 SER 235 HB2 0.04 -0.03 0.08 -0.04 3.95 4.00 1fjhA1 SER 235 HB3 0.01 0.07 0.19 -0.04 3.93 4.16 1fjhA1 TYR 236 H 0.15 0.04 -0.44 -0.55 8.29 7.49 1fjhA1 TYR 236 HA 0.01 0.26 0.89 -0.75 4.56 4.97 1fjhA1 TYR 236 HB2 0.02 -0.03 -0.07 -0.04 3.06 2.94 1fjhA1 TYR 236 HB3 0.03 -0.03 -0.01 -0.04 2.98 2.92 1fjhA1 TYR 236 HD2 0.02 0.03 0.01 -0.04 7.15 7.16 1fjhA1 TYR 236 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 1fjhA1 VAL 237 H 0.03 0.61 -0.20 -0.55 8.24 8.13 1fjhA1 VAL 237 HA 0.02 0.04 0.75 -0.75 4.13 4.19 1fjhA1 VAL 237 HB -0.06 0.20 0.20 -0.04 2.12 2.43 1fjhA1 VAL 237 HG13 0.03 -0.04 -0.11 -0.04 0.97 0.80 1fjhA1 VAL 237 HG23 0.13 -0.04 -0.04 -0.04 0.95 0.96 1fjhA1 HIS 238 H -0.01 0.27 0.15 -0.55 8.41 8.28 1fjhA1 HIS 238 HA -0.07 0.10 0.71 -0.75 4.63 4.60 1fjhA1 HIS 238 HB2 -0.10 0.15 -0.28 -0.04 3.26 3.00 1fjhA1 HIS 238 HB3 -0.14 -0.01 -0.04 -0.04 3.20 2.97 1fjhA1 HIS 238 HD2 -0.06 -0.05 -0.07 -0.04 6.97 6.74 1fjhA1 HIS 238 HE1 0.10 0.09 0.07 -0.04 7.75 7.97 1fjhA1 GLY 239 H -0.38 0.63 0.30 -0.55 8.43 8.43 1fjhA1 GLY 239 HA2 -0.37 0.12 0.42 -0.51 4.01 3.67 1fjhA1 GLY 239 HA3 -0.38 0.03 0.54 -0.51 4.01 3.69 1fjhA1 ALA 240 H -0.11 0.02 -0.39 -0.55 8.40 7.37 1fjhA1 ALA 240 HA -0.06 0.17 0.69 -0.75 4.34 4.39 1fjhA1 ALA 240 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33 1fjhA1 GLN 241 H -0.02 0.23 0.13 -0.55 8.47 8.26 1fjhA1 GLN 241 HA -0.04 0.19 0.87 -0.75 4.36 4.62 1fjhA1 GLN 241 HB2 -0.06 0.05 -0.05 -0.04 2.15 2.05 1fjhA1 GLN 241 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 1fjhA1 GLN 241 HG2 -0.02 -0.06 -0.34 -0.04 2.40 1.95 1fjhA1 GLN 241 HG3 -0.03 -0.01 -0.42 -0.04 2.39 1.89 1fjhA1 GLN 241 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.77 1fjhA1 GLN 241 HE22 -0.03 0.00 -0.12 -0.04 7.69 7.51 1fjhA1 ILE 242 H 0.00 0.69 0.15 -0.55 8.25 8.54 1fjhA1 ILE 242 HA 0.03 0.16 0.82 -0.75 4.18 4.43 1fjhA1 ILE 242 HB 0.05 0.00 0.16 -0.04 1.89 2.06 1fjhA1 ILE 242 HG12 0.15 0.04 -0.07 -0.04 1.49 1.57 1fjhA1 ILE 242 HG13 0.07 0.02 -0.12 -0.04 1.21 1.14 1fjhA1 ILE 242 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.74 1fjhA1 ILE 242 HD13 0.03 -0.04 -0.25 -0.04 0.88 0.58 1fjhA1 VAL 243 H 0.02 0.25 0.14 -0.55 8.24 8.10 1fjhA1 VAL 243 HA 0.01 0.10 0.59 -0.75 4.13 4.08 1fjhA1 VAL 243 HB 0.02 0.01 0.13 -0.04 2.12 2.24 1fjhA1 VAL 243 HG13 0.02 -0.04 -0.14 -0.04 0.97 0.78 1fjhA1 VAL 243 HG23 0.02 0.05 -0.04 -0.04 0.95 0.94 1fjhA1 ILE 244 H 0.02 0.55 0.02 -0.55 8.25 8.29 1fjhA1 ILE 244 HA 0.02 0.17 0.85 -0.75 4.18 4.46 1fjhA1 ILE 244 HB 0.02 -0.09 0.15 -0.04 1.89 1.94 1fjhA1 ILE 244 HG12 0.03 0.10 -0.25 -0.04 1.49 1.32 1fjhA1 ILE 244 HG13 0.02 0.05 -0.33 -0.04 1.21 0.91 1fjhA1 ILE 244 HG23 0.02 0.02 -0.02 -0.04 0.93 0.91 1fjhA1 ILE 244 HD13 0.03 0.01 -0.02 -0.04 0.88 0.86 1fjhA1 ASP 245 H 0.02 0.14 0.02 -0.55 8.40 8.03 1fjhA1 ASP 245 HA 0.03 0.16 0.91 -0.75 4.63 4.97 1fjhA1 ASP 245 HB2 0.04 0.03 0.22 -0.04 2.71 2.95 1fjhA1 ASP 245 HB3 0.03 0.15 -0.21 -0.04 2.70 2.63 1fjhA1 GLY 246 H 0.02 0.16 0.08 -0.55 8.43 8.15 1fjhA1 GLY 246 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 1fjhA1 GLY 246 HA3 0.02 0.21 0.28 -0.51 4.01 4.01 1fjhA1 GLY 247 H 0.02 -0.08 -0.43 -0.55 8.43 7.39 1fjhA1 GLY 247 HA2 0.02 0.03 0.26 -0.51 4.01 3.80 1fjhA1 GLY 247 HA3 0.01 0.30 0.73 -0.51 4.01 4.55 1fjhA1 ILE 248 H 0.03 0.33 -0.17 -0.55 8.25 7.89 1fjhA1 ILE 248 HA 0.03 0.13 0.35 -0.75 4.18 3.93 1fjhA1 ILE 248 HB 0.04 -0.07 0.09 -0.04 1.89 1.91 1fjhA1 ILE 248 HG12 0.03 0.24 0.11 -0.04 1.49 1.82 1fjhA1 ILE 248 HG13 0.03 -0.00 0.04 -0.04 1.21 1.23 1fjhA1 ILE 248 HG23 0.04 0.02 -0.08 -0.04 0.93 0.86 1fjhA1 ILE 248 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1fjhA1 ASP 249 H 0.04 0.01 -0.16 -0.55 8.40 7.75 1fjhA1 ASP 249 HA 0.08 0.11 0.36 -0.75 4.63 4.42 1fjhA1 ASP 249 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 1fjhA1 ASP 249 HB3 0.05 -0.05 -0.01 -0.04 2.70 2.64 1fjhA1 ALA 250 H 0.04 0.01 -0.37 -0.55 8.40 7.53 1fjhA1 ALA 250 HA 0.05 0.19 0.27 -0.75 4.34 4.10 1fjhA1 ALA 250 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1fjhA1 VAL 251 H 0.03 0.31 -0.18 -0.55 8.24 7.85 1fjhA1 VAL 251 HA 0.02 0.05 0.40 -0.75 4.13 3.84 1fjhA1 VAL 251 HB 0.02 0.07 0.12 -0.04 2.12 2.29 1fjhA1 VAL 251 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1fjhA1 VAL 251 HG23 0.01 0.03 0.01 -0.04 0.95 0.96 1fjhA1 MET 252 H 0.03 0.35 -0.19 -0.55 8.47 8.11 1fjhA1 MET 252 HA 0.02 0.06 0.55 -0.75 4.52 4.39 1fjhA1 MET 252 HB2 0.05 0.02 0.08 -0.04 2.15 2.25 1fjhA1 MET 252 HB3 0.01 -0.04 0.02 -0.04 2.03 1.97 1fjhA1 MET 252 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 1fjhA1 MET 252 HG3 0.03 0.22 0.05 -0.04 2.56 2.82 1fjhA1 MET 252 HE3 0.10 -0.00 -0.19 -0.04 2.10 1.97 1fjhA1 ARG 253 H 0.05 0.65 -0.13 -0.55 8.46 8.47 1fjhA1 ARG 253 HA 0.04 0.14 0.94 -0.75 4.34 4.71 1fjhA1 ARG 253 HB2 0.07 0.10 0.21 -0.04 1.90 2.24 1fjhA1 ARG 253 HB3 0.05 -0.13 0.16 -0.04 1.80 1.84 1fjhA1 ARG 253 HG2 0.04 0.06 -0.18 -0.04 1.67 1.55 1fjhA1 ARG 253 HG3 0.07 -0.07 -0.16 -0.04 1.67 1.47 1fjhA1 ARG 253 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 1fjhA1 ARG 253 HD3 0.12 0.01 -0.07 -0.04 3.22 3.24 1fjhA1 PRO 254 HA 0.09 0.09 0.50 -0.51 4.44 4.61 1fjhA1 PRO 254 HB2 0.05 -0.04 -0.00 -0.04 2.28 2.25 1fjhA1 PRO 254 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1fjhA1 PRO 254 HG2 0.04 -0.11 0.06 -0.04 2.03 1.98 1fjhA1 PRO 254 HG3 0.03 0.04 0.04 -0.04 2.03 2.09 1fjhA1 PRO 254 HD2 0.03 0.15 -0.12 -0.04 3.68 3.71 1fjhA1 PRO 254 HD3 0.04 0.33 -0.32 -0.04 3.65 3.66 1fjhA1 THR 255 H 0.06 0.09 -0.20 -0.55 8.28 7.69 1fjhA1 THR 255 HA 0.21 0.21 0.75 -0.75 4.39 4.80 1fjhA1 THR 255 HB 0.02 -0.01 0.12 -0.04 4.32 4.40 1fjhA1 THR 255 HG23 0.05 -0.00 -0.05 -0.04 1.22 1.18 1fjhA1 GLN 256 H 0.08 0.34 -0.35 -0.55 8.47 7.99 1fjhA1 GLN 256 HA -0.32 0.11 0.92 -0.75 4.36 4.31 1fjhA1 GLN 256 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1fjhA1 GLN 256 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.89 1fjhA1 GLN 256 HG2 -0.08 0.04 -0.11 -0.04 2.40 2.21 1fjhA1 GLN 256 HG3 -0.02 -0.11 -0.21 -0.04 2.39 2.01 1fjhA1 GLN 256 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1fjhA1 GLN 256 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 1fjhA1 PHE 257 H -0.55 0.09 0.02 -0.55 8.34 7.35 1fjhA1 PHE 257 HA 0.00 0.11 0.33 -0.75 4.62 4.31 1fjhA1 PHE 257 HB2 0.00 -0.03 0.03 -0.04 3.15 3.11 1fjhA1 PHE 257 HB3 0.01 0.19 -0.11 -0.04 3.06 3.10 1fjhA1 PHE 257 HD2 0.00 0.08 -0.29 -0.04 7.28 7.03 1fjhA1 PHE 257 HE2 0.00 0.02 -0.05 -0.04 7.38 7.31 1fjhA1 PHE 257 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24