============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 9 0.840 -3.338 19.948 42.956 -99.200 -91.000 TRP 12 1.040 1.783 18.608 32.898 -99.200 -91.000 TRP6 12 1.020 0.999 16.438 32.415 -99.200 -91.000 PHE 23 1.000 4.322 17.617 19.403 -99.200 -91.000 PHE 34 1.000 14.352 3.109 21.764 -99.200 -91.000 PHE 39 1.000 5.099 10.885 28.607 -99.200 -91.000 HIS 42 0.900 3.678 16.613 30.026 -99.200 -91.000 TYR 50 0.840 2.637 18.204 49.951 -99.200 -91.000 PHE 60 1.000 -5.930 24.755 35.436 -99.200 -91.000 TYR 70 0.840 2.866 29.092 25.865 -99.200 -91.000 PHE 82 1.000 15.630 13.541 35.655 -99.200 -91.000 PHE 83 1.000 10.496 6.957 34.180 -99.200 -91.000 PHE 84 1.000 9.466 11.200 35.945 -99.200 -91.000 PHE 88 1.000 15.229 16.391 27.112 -99.200 -91.000 HIS 103 0.900 3.700 36.482 33.419 -99.200 -91.000 HIS 107 0.900 -1.212 33.699 37.606 -99.200 -91.000 PHE 108 1.000 -1.259 26.619 39.592 -99.200 -91.000 TYR 116 0.840 9.941 26.863 31.502 -99.200 -91.000 HIS 119 0.900 11.635 19.332 29.565 -99.200 -91.000 TYR 124 0.840 7.879 11.157 31.203 -99.200 -91.000 TYR 140 0.840 16.185 14.497 15.133 -99.200 -91.000 PHE 151 1.000 5.033 22.306 20.462 -99.200 -91.000 TRP 171 1.040 2.725 11.367 37.022 -99.200 -91.000 TRP6 171 1.020 3.927 12.414 35.282 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh6A1 MET 1 HA -0.00 -0.12 0.18 -0.75 4.52 3.83 1jh6A1 MET 1 HB2 -0.00 -0.01 0.01 -0.04 2.15 2.10 1jh6A1 MET 1 HB3 -0.00 -0.00 0.02 -0.04 2.03 2.01 1jh6A1 MET 1 HG2 -0.00 -0.01 -0.19 -0.04 2.63 2.39 1jh6A1 MET 1 HG3 0.00 0.02 -0.67 -0.04 2.56 1.87 1jh6A1 MET 1 HE3 -0.00 -0.06 0.02 -0.04 2.10 2.02 1jh6A1 GLU 2 H 0.00 0.02 0.03 -0.55 8.60 8.10 1jh6A1 GLU 2 HA 0.00 0.26 0.89 -0.75 4.29 4.69 1jh6A1 GLU 2 HB2 0.00 -0.07 0.20 -0.04 2.09 2.18 1jh6A1 GLU 2 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1jh6A1 GLU 2 HG2 -0.00 0.08 -0.21 -0.04 2.34 2.17 1jh6A1 GLU 2 HG3 -0.00 -0.01 -0.00 -0.04 2.34 2.29 1jh6A1 GLU 3 H 0.01 0.07 0.14 -0.55 8.60 8.27 1jh6A1 GLU 3 HA 0.01 0.06 0.61 -0.75 4.29 4.21 1jh6A1 GLU 3 HB2 0.01 -0.01 0.22 -0.04 2.09 2.27 1jh6A1 GLU 3 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 1jh6A1 GLU 3 HG2 0.01 0.09 0.06 -0.04 2.34 2.46 1jh6A1 GLU 3 HG3 0.01 0.03 0.10 -0.04 2.34 2.43 1jh6A1 VAL 4 H 0.01 0.09 0.25 -0.55 8.24 8.04 1jh6A1 VAL 4 HA 0.01 0.22 0.81 -0.75 4.13 4.42 1jh6A1 VAL 4 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 1jh6A1 VAL 4 HG13 0.00 0.07 -0.19 -0.04 0.97 0.81 1jh6A1 VAL 4 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 1jh6A1 LYS 5 H 0.02 -0.05 0.11 -0.55 8.42 7.95 1jh6A1 LYS 5 HA 0.03 0.16 0.68 -0.75 4.32 4.44 1jh6A1 LYS 5 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 1jh6A1 LYS 5 HB3 0.03 -0.10 0.15 -0.04 1.79 1.83 1jh6A1 LYS 5 HG2 0.04 -0.03 -0.32 -0.04 1.46 1.11 1jh6A1 LYS 5 HG3 0.03 0.07 -0.00 -0.04 1.46 1.52 1jh6A1 LYS 5 HD2 0.01 0.03 -0.01 -0.04 1.69 1.69 1jh6A1 LYS 5 HD3 0.02 -0.05 -0.00 -0.04 1.68 1.61 1jh6A1 LYS 5 HE2 0.01 0.02 -0.03 -0.04 2.99 2.94 1jh6A1 LYS 5 HE3 0.02 -0.05 -0.08 -0.04 2.99 2.84 1jh6A1 LYS 6 H 0.07 0.29 0.19 -0.55 8.42 8.42 1jh6A1 LYS 6 HA 0.14 0.25 0.57 -0.75 4.32 4.53 1jh6A1 LYS 6 HB2 0.14 0.01 -0.09 -0.04 1.87 1.89 1jh6A1 LYS 6 HB3 0.25 -0.06 -0.28 -0.04 1.79 1.65 1jh6A1 LYS 6 HG2 0.08 -0.06 -0.44 -0.04 1.46 1.00 1jh6A1 LYS 6 HG3 0.05 0.09 -0.62 -0.04 1.46 0.94 1jh6A1 LYS 6 HD2 0.03 0.01 -0.16 -0.04 1.69 1.54 1jh6A1 LYS 6 HD3 0.11 0.06 -0.31 -0.04 1.68 1.50 1jh6A1 LYS 6 HE2 0.04 -0.10 -0.10 -0.04 2.99 2.79 1jh6A1 LYS 6 HE3 0.02 0.06 -0.10 -0.04 2.99 2.92 1jh6A1 ASP 7 H 0.16 0.62 0.31 -0.55 8.40 8.95 1jh6A1 ASP 7 HA -0.05 0.13 0.78 -0.75 4.63 4.74 1jh6A1 ASP 7 HB2 -0.50 0.00 -0.09 -0.04 2.71 2.08 1jh6A1 ASP 7 HB3 -0.46 0.07 0.06 -0.04 2.70 2.33 1jh6A1 VAL 8 H -0.43 0.13 0.16 -0.55 8.24 7.55 1jh6A1 VAL 8 HA -0.28 0.37 0.64 -0.75 4.13 4.11 1jh6A1 VAL 8 HB -0.36 -0.04 0.17 -0.04 2.12 1.85 1jh6A1 VAL 8 HG13 -0.22 0.11 -0.05 -0.04 0.97 0.77 1jh6A1 VAL 8 HG23 -0.71 -0.02 -0.12 -0.04 0.95 0.06 1jh6A1 TYR 9 H 0.01 0.24 0.21 -0.55 8.29 8.20 1jh6A1 TYR 9 HA -0.29 0.24 1.19 -0.75 4.56 4.95 1jh6A1 TYR 9 HB2 -0.10 -0.03 0.05 -0.04 3.06 2.93 1jh6A1 TYR 9 HB3 -0.26 0.05 -0.02 -0.04 2.98 2.71 1jh6A1 TYR 9 HD2 -0.15 0.05 -0.22 -0.04 7.15 6.78 1jh6A1 TYR 9 HE2 -0.08 0.09 -0.12 -0.04 6.85 6.69 1jh6A1 SER 10 H -0.38 0.86 0.45 -0.55 8.46 8.84 1jh6A1 SER 10 HA -0.23 0.24 1.13 -0.75 4.49 4.88 1jh6A1 SER 10 HB2 -0.67 -0.02 0.05 -0.04 3.95 3.26 1jh6A1 SER 10 HB3 -0.23 0.02 -0.01 -0.04 3.93 3.66 1jh6A1 VAL 11 H -0.15 0.78 0.39 -0.55 8.24 8.72 1jh6A1 VAL 11 HA -0.28 0.28 1.13 -0.75 4.13 4.51 1jh6A1 VAL 11 HB -0.21 -0.09 0.09 -0.04 2.12 1.87 1jh6A1 VAL 11 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 1jh6A1 VAL 11 HG23 -1.17 0.01 -0.22 -0.04 0.95 -0.47 1jh6A1 TRP 12 H 0.11 0.67 0.33 -0.55 7.97 8.53 1jh6A1 TRP 12 HA 0.07 0.21 1.19 -0.75 4.62 5.34 1jh6A1 TRP 12 HB2 0.02 -0.05 -0.00 -0.04 3.23 3.15 1jh6A1 TRP 12 HB3 0.14 0.07 -0.19 -0.04 3.23 3.21 1jh6A1 TRP 12 HD1 -0.04 0.13 -0.55 -0.04 7.22 6.72 1jh6A1 TRP 12 HE1 -0.31 -0.01 -0.16 -0.04 10.20 9.68 1jh6A1 TRP 12 HE3 -0.03 0.00 -0.19 -0.04 7.59 7.33 1jh6A1 TRP 12 HZ2 -0.74 -0.02 -0.15 -0.04 7.44 6.49 1jh6A1 TRP 12 HZ3 0.03 -0.02 -0.14 -0.04 7.13 6.95 1jh6A1 TRP 12 HH2 0.25 0.01 -0.13 -0.04 7.19 7.29 1jh6A1 ALA 13 H 0.26 0.77 0.33 -0.55 8.40 9.21 1jh6A1 ALA 13 HA 0.22 0.24 0.76 -0.75 4.34 4.80 1jh6A1 ALA 13 HB3 0.19 -0.01 0.08 -0.04 1.41 1.63 1jh6A1 LEU 14 H 0.16 0.71 0.29 -0.55 8.37 8.97 1jh6A1 LEU 14 HA 0.15 0.25 0.96 -0.75 4.35 4.96 1jh6A1 LEU 14 HB2 0.15 -0.12 -0.00 -0.04 1.64 1.62 1jh6A1 LEU 14 HB3 0.15 0.11 -0.00 -0.04 1.64 1.87 1jh6A1 LEU 14 HG 0.26 0.01 -0.36 -0.04 1.64 1.50 1jh6A1 LEU 14 HD13 0.18 -0.02 -0.17 -0.04 0.93 0.88 1jh6A1 LEU 14 HD23 0.36 0.01 -0.19 -0.04 0.89 1.03 1jh6A1 PRO 15 HA 0.25 0.22 0.53 -0.51 4.44 4.92 1jh6A1 PRO 15 HB2 0.17 -0.00 -0.04 -0.04 2.28 2.37 1jh6A1 PRO 15 HB3 0.30 -0.05 -0.00 -0.04 2.02 2.23 1jh6A1 PRO 15 HG2 0.06 0.03 -0.09 -0.04 2.03 1.98 1jh6A1 PRO 15 HG3 0.05 0.02 -0.13 -0.04 2.03 1.92 1jh6A1 PRO 15 HD2 0.11 0.16 0.14 -0.04 3.68 4.05 1jh6A1 PRO 15 HD3 0.08 0.19 0.09 -0.04 3.65 3.98 1jh6A1 ASP 16 H 0.15 0.38 0.37 -0.55 8.40 8.75 1jh6A1 ASP 16 HA 0.06 0.12 0.49 -0.75 4.63 4.55 1jh6A1 ASP 16 HB2 0.04 -0.03 0.17 -0.04 2.71 2.84 1jh6A1 ASP 16 HB3 0.05 0.09 0.14 -0.04 2.70 2.94 1jh6A1 GLU 17 H 0.03 0.18 0.18 -0.55 8.60 8.45 1jh6A1 GLU 17 HA 0.02 0.12 0.35 -0.75 4.29 4.03 1jh6A1 GLU 17 HB2 0.01 -0.03 0.10 -0.04 2.09 2.14 1jh6A1 GLU 17 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 1jh6A1 GLU 17 HG2 0.02 0.05 0.06 -0.04 2.34 2.42 1jh6A1 GLU 17 HG3 0.03 0.06 0.07 -0.04 2.34 2.45 1jh6A1 GLU 18 H 0.01 -0.01 -0.30 -0.55 8.60 7.75 1jh6A1 GLU 18 HA -0.03 0.14 0.44 -0.75 4.29 4.08 1jh6A1 GLU 18 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.13 1jh6A1 GLU 18 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 1jh6A1 GLU 18 HG2 -0.04 0.04 -0.18 -0.04 2.34 2.11 1jh6A1 GLU 18 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1jh6A1 SER 19 H -0.02 0.10 -0.11 -0.55 8.46 7.88 1jh6A1 SER 19 HA -0.27 0.19 0.73 -0.75 4.49 4.38 1jh6A1 SER 19 HB2 -0.60 0.03 0.04 -0.04 3.95 3.38 1jh6A1 SER 19 HB3 -0.07 -0.01 0.08 -0.04 3.93 3.89 1jh6A1 GLU 20 H -0.03 0.49 -0.13 -0.55 8.60 8.39 1jh6A1 GLU 20 HA 0.10 0.00 0.31 -0.75 4.29 3.95 1jh6A1 GLU 20 HB2 0.05 0.15 -0.06 -0.04 2.09 2.19 1jh6A1 GLU 20 HB3 0.01 0.07 0.03 -0.04 1.99 2.05 1jh6A1 GLU 20 HG2 0.05 -0.10 -0.06 -0.04 2.34 2.18 1jh6A1 GLU 20 HG3 0.08 0.06 0.01 -0.04 2.34 2.45 1jh6A1 PRO 21 HA -0.04 0.01 0.47 -0.51 4.44 4.37 1jh6A1 PRO 21 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.21 1jh6A1 PRO 21 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 1jh6A1 PRO 21 HG2 -0.09 0.08 -0.03 -0.04 2.03 1.95 1jh6A1 PRO 21 HG3 -0.04 0.07 0.05 -0.04 2.03 2.06 1jh6A1 PRO 21 HD2 -0.07 0.04 -0.39 -0.04 3.68 3.22 1jh6A1 PRO 21 HD3 -0.03 0.11 0.07 -0.04 3.65 3.76 1jh6A1 ARG 22 H -0.24 0.29 -0.37 -0.55 8.46 7.60 1jh6A1 ARG 22 HA -0.14 0.06 0.47 -0.75 4.34 3.97 1jh6A1 ARG 22 HB2 -0.28 0.02 0.13 -0.04 1.90 1.73 1jh6A1 ARG 22 HB3 -0.63 0.05 0.08 -0.04 1.80 1.26 1jh6A1 ARG 22 HG2 -0.15 -0.01 0.06 -0.04 1.67 1.53 1jh6A1 ARG 22 HG3 -0.15 -0.01 0.04 -0.04 1.67 1.51 1jh6A1 ARG 22 HD2 -0.30 -0.00 -0.10 -0.04 3.22 2.78 1jh6A1 ARG 22 HD3 -0.11 -0.01 -0.06 -0.04 3.22 3.00 1jh6A1 PHE 23 H -0.36 0.45 -0.10 -0.55 8.34 7.77 1jh6A1 PHE 23 HA -0.16 0.03 0.42 -0.75 4.62 4.16 1jh6A1 PHE 23 HB2 -0.16 0.16 0.21 -0.04 3.15 3.32 1jh6A1 PHE 23 HB3 -0.20 -0.01 0.02 -0.04 3.06 2.82 1jh6A1 PHE 23 HD2 -0.24 -0.01 -0.10 -0.04 7.28 6.89 1jh6A1 PHE 23 HE2 -0.64 -0.04 -0.11 -0.04 7.38 6.55 1jh6A1 PHE 23 HZ -1.16 -0.01 -0.14 -0.04 7.32 5.97 1jh6A1 LYS 24 H 0.01 0.66 0.10 -0.55 8.42 8.63 1jh6A1 LYS 24 HA -0.08 0.06 0.46 -0.75 4.32 4.00 1jh6A1 LYS 24 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 1jh6A1 LYS 24 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.69 1jh6A1 LYS 24 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 1jh6A1 LYS 24 HG3 0.01 0.11 0.01 -0.04 1.46 1.54 1jh6A1 LYS 24 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1jh6A1 LYS 24 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1jh6A1 LYS 24 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 1jh6A1 LYS 24 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1jh6A1 LYS 25 H -0.05 0.53 -0.27 -0.55 8.42 8.07 1jh6A1 LYS 25 HA -0.04 -0.03 0.36 -0.75 4.32 3.85 1jh6A1 LYS 25 HB2 -0.06 0.30 0.27 -0.04 1.87 2.34 1jh6A1 LYS 25 HB3 -0.05 0.02 0.01 -0.04 1.79 1.73 1jh6A1 LYS 25 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1jh6A1 LYS 25 HG3 -0.04 -0.06 0.06 -0.04 1.46 1.38 1jh6A1 LYS 25 HD2 -0.05 0.11 0.02 -0.04 1.69 1.72 1jh6A1 LYS 25 HD3 -0.04 -0.07 0.01 -0.04 1.68 1.55 1jh6A1 LYS 25 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1jh6A1 LYS 25 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.90 1jh6A1 LEU 26 H -0.04 0.46 -0.16 -0.55 8.37 8.08 1jh6A1 LEU 26 HA -0.04 0.01 0.45 -0.75 4.35 4.02 1jh6A1 LEU 26 HB2 -0.03 0.06 0.11 -0.04 1.64 1.73 1jh6A1 LEU 26 HB3 -0.02 0.10 0.14 -0.04 1.64 1.83 1jh6A1 LEU 26 HG -0.08 -0.04 -0.11 -0.04 1.64 1.37 1jh6A1 LEU 26 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 1jh6A1 LEU 26 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.72 1jh6A1 MET 27 H -0.09 0.60 -0.06 -0.55 8.47 8.37 1jh6A1 MET 27 HA -0.16 0.12 0.53 -0.75 4.52 4.26 1jh6A1 MET 27 HB2 -0.21 0.00 0.25 -0.04 2.15 2.16 1jh6A1 MET 27 HB3 -0.38 -0.03 0.08 -0.04 2.03 1.66 1jh6A1 MET 27 HG2 -0.38 0.11 0.17 -0.04 2.63 2.48 1jh6A1 MET 27 HG3 -0.19 -0.03 0.12 -0.04 2.56 2.41 1jh6A1 MET 27 HE3 -0.88 -0.02 -0.27 -0.04 2.10 0.89 1jh6A1 GLU 28 H -0.09 0.83 0.02 -0.55 8.60 8.81 1jh6A1 GLU 28 HA -0.07 -0.01 0.36 -0.75 4.29 3.82 1jh6A1 GLU 28 HB2 -0.06 0.09 0.12 -0.04 2.09 2.20 1jh6A1 GLU 28 HB3 -0.04 0.06 0.04 -0.04 1.99 2.01 1jh6A1 GLU 28 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.22 1jh6A1 GLU 28 HG3 -0.03 -0.03 0.03 -0.04 2.34 2.27 1jh6A1 ALA 29 H -0.04 0.45 -0.31 -0.55 8.40 7.95 1jh6A1 ALA 29 HA -0.02 0.00 0.43 -0.75 4.34 4.00 1jh6A1 ALA 29 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1jh6A1 LEU 30 H -0.02 0.67 -0.03 -0.55 8.37 8.45 1jh6A1 LEU 30 HA 0.20 0.02 0.48 -0.75 4.35 4.30 1jh6A1 LEU 30 HB2 -0.04 0.21 0.14 -0.04 1.64 1.90 1jh6A1 LEU 30 HB3 0.01 -0.10 -0.07 -0.04 1.64 1.44 1jh6A1 LEU 30 HG -0.02 0.07 0.01 -0.04 1.64 1.66 1jh6A1 LEU 30 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.64 1jh6A1 LEU 30 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1jh6A1 ARG 31 H -0.01 0.73 -0.09 -0.55 8.46 8.53 1jh6A1 ARG 31 HA 0.07 0.01 0.39 -0.75 4.34 4.06 1jh6A1 ARG 31 HB2 0.01 -0.01 0.06 -0.04 1.90 1.91 1jh6A1 ARG 31 HB3 -0.04 0.07 0.04 -0.04 1.80 1.82 1jh6A1 ARG 31 HG2 -0.06 0.18 0.10 -0.04 1.67 1.85 1jh6A1 ARG 31 HG3 -0.02 -0.03 -0.22 -0.04 1.67 1.36 1jh6A1 ARG 31 HD2 -0.11 0.07 -0.16 -0.04 3.22 2.98 1jh6A1 ARG 31 HD3 -0.07 -0.11 -0.09 -0.04 3.22 2.91 1jh6A1 SER 32 H 0.01 0.36 -0.50 -0.55 8.46 7.78 1jh6A1 SER 32 HA -0.02 0.06 0.67 -0.75 4.49 4.46 1jh6A1 SER 32 HB2 -0.02 0.16 0.14 -0.04 3.95 4.19 1jh6A1 SER 32 HB3 -0.03 -0.09 0.12 -0.04 3.93 3.89 1jh6A1 GLU 33 H 0.00 0.22 -0.40 -0.55 8.60 7.87 1jh6A1 GLU 33 HA -0.21 0.18 0.97 -0.75 4.29 4.47 1jh6A1 GLU 33 HB2 -0.12 0.07 0.02 -0.04 2.09 2.01 1jh6A1 GLU 33 HB3 -0.26 0.06 0.07 -0.04 1.99 1.82 1jh6A1 GLU 33 HG2 -0.99 -0.03 -0.03 -0.04 2.34 1.24 1jh6A1 GLU 33 HG3 -0.31 -0.02 0.08 -0.04 2.34 2.05 1jh6A1 PHE 34 H 0.09 0.27 0.05 -0.55 8.34 8.20 1jh6A1 PHE 34 HA -0.01 0.14 0.86 -0.75 4.62 4.85 1jh6A1 PHE 34 HB2 -0.03 0.09 -0.04 -0.04 3.15 3.12 1jh6A1 PHE 34 HB3 -0.02 -0.08 0.05 -0.04 3.06 2.97 1jh6A1 PHE 34 HD2 -0.02 0.14 0.04 -0.04 7.28 7.40 1jh6A1 PHE 34 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 1jh6A1 PHE 34 HZ -0.02 -0.00 -0.27 -0.04 7.32 6.99 1jh6A1 THR 35 H 0.03 0.05 -0.26 -0.55 8.28 7.56 1jh6A1 THR 35 HA 0.03 0.26 0.52 -0.75 4.39 4.45 1jh6A1 THR 35 HB 0.04 0.06 -0.01 -0.04 4.32 4.38 1jh6A1 THR 35 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.10 1jh6A1 GLY 36 H 0.05 0.42 0.29 -0.55 8.43 8.64 1jh6A1 GLY 36 HA2 0.11 0.05 0.57 -0.51 4.01 4.22 1jh6A1 GLY 36 HA3 0.06 0.13 0.38 -0.51 4.01 4.08 1jh6A1 PRO 37 HA 0.08 0.02 0.53 -0.51 4.44 4.57 1jh6A1 PRO 37 HB2 0.12 0.12 -0.05 -0.04 2.28 2.42 1jh6A1 PRO 37 HB3 0.09 0.01 0.10 -0.04 2.02 2.19 1jh6A1 PRO 37 HG2 0.28 -0.03 -0.05 -0.04 2.03 2.19 1jh6A1 PRO 37 HG3 0.26 0.09 -0.03 -0.04 2.03 2.31 1jh6A1 PRO 37 HD2 0.13 0.28 0.29 -0.04 3.68 4.34 1jh6A1 PRO 37 HD3 0.26 0.10 0.20 -0.04 3.65 4.16 1jh6A1 ARG 38 H 0.08 0.09 0.17 -0.55 8.46 8.24 1jh6A1 ARG 38 HA -0.04 0.16 0.67 -0.75 4.34 4.37 1jh6A1 ARG 38 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1jh6A1 ARG 38 HB3 0.02 0.01 0.10 -0.04 1.80 1.88 1jh6A1 ARG 38 HG2 0.07 -0.03 0.11 -0.04 1.67 1.78 1jh6A1 ARG 38 HG3 0.09 0.01 -0.23 -0.04 1.67 1.50 1jh6A1 ARG 38 HD2 0.03 -0.00 -0.06 -0.04 3.22 3.15 1jh6A1 ARG 38 HD3 0.03 -0.00 0.00 -0.04 3.22 3.21 1jh6A1 PHE 39 H -0.30 0.36 0.16 -0.55 8.34 8.00 1jh6A1 PHE 39 HA 0.14 0.06 0.42 -0.75 4.62 4.48 1jh6A1 PHE 39 HB2 0.29 -0.04 0.00 -0.04 3.15 3.35 1jh6A1 PHE 39 HB3 0.11 0.10 -0.20 -0.04 3.06 3.03 1jh6A1 PHE 39 HD2 -0.01 0.16 -0.40 -0.04 7.28 6.99 1jh6A1 PHE 39 HE2 -0.50 -0.02 -0.18 -0.04 7.38 6.63 1jh6A1 PHE 39 HZ -0.83 -0.15 -0.61 -0.04 7.32 5.68 1jh6A1 VAL 40 H 0.38 0.09 0.04 -0.55 8.24 8.20 1jh6A1 VAL 40 HA 0.02 0.13 0.55 -0.75 4.13 4.08 1jh6A1 VAL 40 HB 0.16 0.09 0.01 -0.04 2.12 2.34 1jh6A1 VAL 40 HG13 0.17 -0.01 -0.04 -0.04 0.97 1.05 1jh6A1 VAL 40 HG23 0.40 -0.01 -0.14 -0.04 0.95 1.16 1jh6A1 PRO 41 HA -0.15 0.13 0.50 -0.51 4.44 4.41 1jh6A1 PRO 41 HB2 -0.19 -0.02 -0.00 -0.04 2.28 2.03 1jh6A1 PRO 41 HB3 -0.15 0.05 0.06 -0.04 2.02 1.93 1jh6A1 PRO 41 HG2 0.07 -0.00 0.13 -0.04 2.03 2.18 1jh6A1 PRO 41 HG3 0.09 0.05 0.12 -0.04 2.03 2.25 1jh6A1 PRO 41 HD2 0.04 0.03 0.20 -0.04 3.68 3.91 1jh6A1 PRO 41 HD3 -0.06 0.16 0.15 -0.04 3.65 3.86 1jh6A1 HIS 42 H -0.47 0.28 0.29 -0.55 8.41 7.97 1jh6A1 HIS 42 HA -0.11 0.18 0.62 -0.75 4.63 4.57 1jh6A1 HIS 42 HB2 -0.44 -0.07 -0.07 -0.04 3.26 2.64 1jh6A1 HIS 42 HB3 -0.37 0.11 -0.37 -0.04 3.20 2.53 1jh6A1 HIS 42 HD2 -1.36 -0.07 -0.31 -0.04 6.97 5.19 1jh6A1 HIS 42 HE1 -0.14 0.01 -0.09 -0.04 7.75 7.49 1jh6A1 VAL 43 H 0.01 0.69 0.26 -0.55 8.24 8.65 1jh6A1 VAL 43 HA -0.26 0.32 0.99 -0.75 4.13 4.43 1jh6A1 VAL 43 HB 0.08 -0.04 0.12 -0.04 2.12 2.24 1jh6A1 VAL 43 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 1jh6A1 VAL 43 HG23 0.04 -0.01 -0.26 -0.04 0.95 0.68 1jh6A1 THR 44 H -0.17 0.20 0.14 -0.55 8.28 7.91 1jh6A1 THR 44 HA 0.29 0.13 0.67 -0.75 4.39 4.72 1jh6A1 THR 44 HB 0.04 0.00 0.11 -0.04 4.32 4.43 1jh6A1 THR 44 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 1jh6A1 VAL 45 H 0.19 0.56 0.44 -0.55 8.24 8.89 1jh6A1 VAL 45 HA 0.12 0.18 0.97 -0.75 4.13 4.65 1jh6A1 VAL 45 HB 0.05 0.03 -0.02 -0.04 2.12 2.14 1jh6A1 VAL 45 HG13 0.25 0.03 -0.22 -0.04 0.97 0.99 1jh6A1 VAL 45 HG23 0.14 0.01 -0.16 -0.04 0.95 0.89 1jh6A1 ALA 46 H 0.05 0.19 0.29 -0.55 8.40 8.38 1jh6A1 ALA 46 HA -0.03 0.11 0.39 -0.75 4.34 4.05 1jh6A1 ALA 46 HB3 -0.10 0.05 -0.22 -0.04 1.41 1.10 1jh6A1 VAL 47 H -0.04 0.31 0.12 -0.55 8.24 8.08 1jh6A1 VAL 47 HA -0.12 0.21 1.04 -0.75 4.13 4.50 1jh6A1 VAL 47 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 1jh6A1 VAL 47 HG13 -0.11 0.04 -0.04 -0.04 0.97 0.82 1jh6A1 VAL 47 HG23 -0.04 -0.03 -0.14 -0.04 0.95 0.70 1jh6A1 SER 48 H -0.08 0.61 0.31 -0.55 8.46 8.75 1jh6A1 SER 48 HA 0.05 0.16 0.57 -0.75 4.49 4.52 1jh6A1 SER 48 HB2 0.16 0.06 0.15 -0.04 3.95 4.28 1jh6A1 SER 48 HB3 0.17 -0.06 0.09 -0.04 3.93 4.10 1jh6A1 ALA 49 H 0.05 0.21 0.10 -0.55 8.40 8.21 1jh6A1 ALA 49 HA -0.04 0.10 0.66 -0.75 4.34 4.31 1jh6A1 ALA 49 HB3 0.07 0.01 0.15 -0.04 1.41 1.60 1jh6A1 TYR 50 H 0.26 0.10 0.09 -0.55 8.29 8.19 1jh6A1 TYR 50 HA 0.04 0.20 0.33 -0.75 4.56 4.38 1jh6A1 TYR 50 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 1jh6A1 TYR 50 HB3 0.02 -0.02 -0.15 -0.04 2.98 2.79 1jh6A1 TYR 50 HD2 -0.00 -0.02 -0.26 -0.04 7.15 6.83 1jh6A1 TYR 50 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 1jh6A1 LEU 51 H 0.18 0.62 0.39 -0.55 8.37 9.01 1jh6A1 LEU 51 HA 0.10 0.15 0.92 -0.75 4.35 4.77 1jh6A1 LEU 51 HB2 0.19 0.00 0.06 -0.04 1.64 1.85 1jh6A1 LEU 51 HB3 0.01 -0.09 0.01 -0.04 1.64 1.53 1jh6A1 LEU 51 HG 0.13 0.14 -0.31 -0.04 1.64 1.56 1jh6A1 LEU 51 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 1jh6A1 LEU 51 HD23 0.04 0.06 -0.11 -0.04 0.89 0.84 1jh6A1 THR 52 H 0.05 0.11 0.17 -0.55 8.28 8.07 1jh6A1 THR 52 HA 0.09 0.48 0.67 -0.75 4.39 4.87 1jh6A1 THR 52 HB 0.03 -0.06 0.17 -0.04 4.32 4.43 1jh6A1 THR 52 HG23 0.03 0.07 -0.03 -0.04 1.22 1.26 1jh6A1 ALA 53 H 0.06 0.23 0.18 -0.55 8.40 8.33 1jh6A1 ALA 53 HA 0.04 0.14 0.37 -0.75 4.34 4.13 1jh6A1 ALA 53 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 1jh6A1 ASP 54 H 0.00 0.08 -0.10 -0.55 8.40 7.83 1jh6A1 ASP 54 HA -0.03 0.13 0.41 -0.75 4.63 4.39 1jh6A1 ASP 54 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1jh6A1 ASP 54 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 1jh6A1 GLU 55 H -0.03 0.03 -0.30 -0.55 8.60 7.76 1jh6A1 GLU 55 HA -0.06 0.10 0.43 -0.75 4.29 4.00 1jh6A1 GLU 55 HB2 -0.02 -0.04 0.15 -0.04 2.09 2.13 1jh6A1 GLU 55 HB3 -0.05 0.12 0.00 -0.04 1.99 2.02 1jh6A1 GLU 55 HG2 -0.03 0.08 0.04 -0.04 2.34 2.40 1jh6A1 GLU 55 HG3 -0.01 -0.10 0.05 -0.04 2.34 2.23 1jh6A1 ALA 56 H -0.15 0.50 -0.23 -0.55 8.40 7.97 1jh6A1 ALA 56 HA -0.23 0.06 0.35 -0.75 4.34 3.77 1jh6A1 ALA 56 HB3 -0.79 0.02 0.01 -0.04 1.41 0.61 1jh6A1 LYS 57 H -0.12 0.52 -0.24 -0.55 8.42 8.03 1jh6A1 LYS 57 HA 0.02 0.00 0.37 -0.75 4.32 3.95 1jh6A1 LYS 57 HB2 -0.02 0.01 0.08 -0.04 1.87 1.89 1jh6A1 LYS 57 HB3 -0.03 0.10 0.19 -0.04 1.79 2.00 1jh6A1 LYS 57 HG2 -0.00 0.02 -0.26 -0.04 1.46 1.18 1jh6A1 LYS 57 HG3 0.04 -0.04 -0.02 -0.04 1.46 1.40 1jh6A1 LYS 57 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1jh6A1 LYS 57 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 1jh6A1 LYS 57 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 1jh6A1 LYS 57 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 1jh6A1 LYS 58 H -0.07 0.53 -0.11 -0.55 8.42 8.22 1jh6A1 LYS 58 HA -0.06 -0.00 0.42 -0.75 4.32 3.93 1jh6A1 LYS 58 HB2 -0.08 0.10 0.20 -0.04 1.87 2.05 1jh6A1 LYS 58 HB3 -0.08 0.02 -0.04 -0.04 1.79 1.64 1jh6A1 LYS 58 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.37 1jh6A1 LYS 58 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 1jh6A1 LYS 58 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.59 1jh6A1 LYS 58 HD3 -0.04 -0.08 0.02 -0.04 1.68 1.55 1jh6A1 LYS 58 HE2 -0.02 -0.10 0.02 -0.04 2.99 2.84 1jh6A1 LYS 58 HE3 -0.04 0.20 -0.09 -0.04 2.99 3.02 1jh6A1 MET 59 H -0.23 0.53 -0.19 -0.55 8.47 8.04 1jh6A1 MET 59 HA -0.31 0.07 0.42 -0.75 4.52 3.94 1jh6A1 MET 59 HB2 -1.01 -0.01 0.06 -0.04 2.15 1.15 1jh6A1 MET 59 HB3 -1.47 -0.00 -0.16 -0.04 2.03 0.36 1jh6A1 MET 59 HG2 -0.28 0.10 0.05 -0.04 2.63 2.47 1jh6A1 MET 59 HG3 -0.26 0.10 0.08 -0.04 2.56 2.44 1jh6A1 MET 59 HE3 -0.07 -0.00 -0.06 -0.04 2.10 1.93 1jh6A1 PHE 60 H -0.05 0.56 -0.26 -0.55 8.34 8.04 1jh6A1 PHE 60 HA 0.26 -0.00 0.29 -0.75 4.62 4.41 1jh6A1 PHE 60 HB2 0.07 0.15 0.10 -0.04 3.15 3.43 1jh6A1 PHE 60 HB3 -0.02 0.09 0.11 -0.04 3.06 3.20 1jh6A1 PHE 60 HD2 0.17 0.02 -0.11 -0.04 7.28 7.32 1jh6A1 PHE 60 HE2 0.03 -0.03 -0.43 -0.04 7.38 6.91 1jh6A1 PHE 60 HZ 0.03 0.18 -0.61 -0.04 7.32 6.89 1jh6A1 GLU 61 H -0.01 0.64 -0.05 -0.55 8.60 8.64 1jh6A1 GLU 61 HA -0.20 -0.01 0.36 -0.75 4.29 3.69 1jh6A1 GLU 61 HB2 -0.07 0.11 0.12 -0.04 2.09 2.21 1jh6A1 GLU 61 HB3 -0.08 -0.04 -0.00 -0.04 1.99 1.83 1jh6A1 GLU 61 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1jh6A1 GLU 61 HG3 0.01 0.09 0.06 -0.04 2.34 2.45 1jh6A1 SER 62 H -0.16 0.50 -0.30 -0.55 8.46 7.95 1jh6A1 SER 62 HA -0.16 -0.02 0.39 -0.75 4.49 3.95 1jh6A1 SER 62 HB2 -0.20 0.16 0.14 -0.04 3.95 4.00 1jh6A1 SER 62 HB3 -0.11 -0.05 -0.00 -0.04 3.93 3.73 1jh6A1 ALA 63 H -0.29 0.54 -0.17 -0.55 8.40 7.93 1jh6A1 ALA 63 HA -0.61 0.04 0.34 -0.75 4.34 3.35 1jh6A1 ALA 63 HB3 0.15 -0.00 0.03 -0.04 1.41 1.54 1jh6A1 CYS 64 H -0.30 0.70 -0.08 -0.55 8.50 8.26 1jh6A1 CYS 64 HA -0.16 -0.00 0.26 -0.75 4.58 3.92 1jh6A1 CYS 64 HB2 -0.30 0.07 0.09 -0.04 2.97 2.79 1jh6A1 CYS 64 HB3 -0.23 -0.02 -0.08 -0.04 2.97 2.60 1jh6A1 ASP 65 H -0.17 0.50 -0.22 -0.55 8.40 7.97 1jh6A1 ASP 65 HA -0.07 0.03 0.53 -0.75 4.63 4.36 1jh6A1 ASP 65 HB2 -0.09 0.08 0.09 -0.04 2.71 2.76 1jh6A1 ASP 65 HB3 -0.05 -0.09 0.04 -0.04 2.70 2.56 1jh6A1 GLY 66 H -0.13 0.49 -0.25 -0.55 8.43 7.99 1jh6A1 GLY 66 HA2 0.00 0.07 0.69 -0.51 4.01 4.27 1jh6A1 GLY 66 HA3 0.05 -0.03 0.36 -0.51 4.01 3.87 1jh6A1 LEU 67 H -0.03 0.38 -0.54 -0.55 8.37 7.63 1jh6A1 LEU 67 HA -0.04 0.02 0.74 -0.75 4.35 4.31 1jh6A1 LEU 67 HB2 0.02 -0.00 -0.10 -0.04 1.64 1.51 1jh6A1 LEU 67 HB3 0.00 0.09 -0.01 -0.04 1.64 1.68 1jh6A1 LEU 67 HG 0.08 0.07 -0.34 -0.04 1.64 1.41 1jh6A1 LEU 67 HD13 -0.15 -0.06 0.06 -0.04 0.93 0.74 1jh6A1 LEU 67 HD23 0.11 -0.04 -0.12 -0.04 0.89 0.80 1jh6A1 LYS 68 H -0.03 0.06 0.08 -0.55 8.42 7.98 1jh6A1 LYS 68 HA 0.02 0.17 0.85 -0.75 4.32 4.61 1jh6A1 LYS 68 HB2 0.01 -0.08 0.06 -0.04 1.87 1.82 1jh6A1 LYS 68 HB3 0.02 0.03 0.14 -0.04 1.79 1.95 1jh6A1 LYS 68 HG2 -0.02 -0.06 -0.08 -0.04 1.46 1.26 1jh6A1 LYS 68 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1jh6A1 LYS 68 HD2 0.00 0.11 -0.08 -0.04 1.69 1.69 1jh6A1 LYS 68 HD3 -0.00 0.05 -0.10 -0.04 1.68 1.59 1jh6A1 LYS 68 HE2 -0.01 0.04 -0.07 -0.04 2.99 2.91 1jh6A1 LYS 68 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1jh6A1 ALA 69 H 0.05 0.77 0.15 -0.55 8.40 8.83 1jh6A1 ALA 69 HA 0.13 0.12 0.48 -0.75 4.34 4.32 1jh6A1 ALA 69 HB3 0.04 -0.03 -0.03 -0.04 1.41 1.35 1jh6A1 TYR 70 H 0.02 0.42 0.34 -0.55 8.29 8.52 1jh6A1 TYR 70 HA -0.01 0.12 0.74 -0.75 4.56 4.65 1jh6A1 TYR 70 HB2 -0.02 -0.16 0.13 -0.04 3.06 2.97 1jh6A1 TYR 70 HB3 -0.01 0.14 -0.12 -0.04 2.98 2.95 1jh6A1 TYR 70 HD2 -0.01 0.10 -0.08 -0.04 7.15 7.12 1jh6A1 TYR 70 HE2 0.04 -0.02 -0.08 -0.04 6.85 6.75 1jh6A1 THR 71 H 0.11 0.21 0.20 -0.55 8.28 8.25 1jh6A1 THR 71 HA -0.27 0.17 1.12 -0.75 4.39 4.65 1jh6A1 THR 71 HB -0.12 0.09 -0.04 -0.04 4.32 4.21 1jh6A1 THR 71 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 1jh6A1 ALA 72 H -0.64 0.64 0.38 -0.55 8.40 8.24 1jh6A1 ALA 72 HA -0.16 0.13 0.89 -0.75 4.34 4.45 1jh6A1 ALA 72 HB3 -0.66 0.01 -0.06 -0.04 1.41 0.66 1jh6A1 THR 73 H -0.07 0.17 0.20 -0.55 8.28 8.03 1jh6A1 THR 73 HA 0.02 0.36 1.08 -0.75 4.39 5.09 1jh6A1 THR 73 HB 0.01 -0.13 0.06 -0.04 4.32 4.22 1jh6A1 THR 73 HG23 0.04 0.08 -0.32 -0.04 1.22 0.98 1jh6A1 VAL 74 H 0.18 0.92 0.17 -0.55 8.24 8.96 1jh6A1 VAL 74 HA 0.13 0.10 0.52 -0.75 4.13 4.13 1jh6A1 VAL 74 HB 0.14 0.07 0.23 -0.04 2.12 2.51 1jh6A1 VAL 74 HG13 0.07 -0.04 -0.35 -0.04 0.97 0.61 1jh6A1 VAL 74 HG23 0.27 0.03 -0.02 -0.04 0.95 1.20 1jh6A1 ASP 75 H 0.06 0.79 0.40 -0.55 8.40 9.11 1jh6A1 ASP 75 HA 0.05 0.07 0.69 -0.75 4.63 4.68 1jh6A1 ASP 75 HB2 0.04 -0.05 -0.03 -0.04 2.71 2.62 1jh6A1 ASP 75 HB3 0.04 0.07 0.07 -0.04 2.70 2.84 1jh6A1 ARG 76 H 0.04 0.33 0.26 -0.55 8.46 8.53 1jh6A1 ARG 76 HA 0.13 0.09 0.47 -0.75 4.34 4.28 1jh6A1 ARG 76 HB2 0.11 0.05 0.09 -0.04 1.90 2.10 1jh6A1 ARG 76 HB3 0.06 0.11 -0.12 -0.04 1.80 1.81 1jh6A1 ARG 76 HG2 0.02 -0.06 -0.20 -0.04 1.67 1.39 1jh6A1 ARG 76 HG3 -0.01 -0.08 -0.30 -0.04 1.67 1.24 1jh6A1 ARG 76 HD2 -0.02 0.17 -0.16 -0.04 3.22 3.17 1jh6A1 ARG 76 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 1jh6A1 VAL 77 H 0.18 0.18 0.15 -0.55 8.24 8.20 1jh6A1 VAL 77 HA -0.21 0.15 0.78 -0.75 4.13 4.09 1jh6A1 VAL 77 HB -0.42 -0.02 0.16 -0.04 2.12 1.80 1jh6A1 VAL 77 HG13 -0.31 0.02 -0.06 -0.04 0.97 0.58 1jh6A1 VAL 77 HG23 -0.61 -0.01 -0.06 -0.04 0.95 0.24 1jh6A1 SER 78 H -0.49 0.81 0.43 -0.55 8.46 8.66 1jh6A1 SER 78 HA -0.26 0.17 0.89 -0.75 4.49 4.54 1jh6A1 SER 78 HB2 -0.24 -0.05 -0.16 -0.04 3.95 3.45 1jh6A1 SER 78 HB3 -0.93 0.00 -0.06 -0.04 3.93 2.90 1jh6A1 THR 79 H -0.28 0.21 0.20 -0.55 8.28 7.86 1jh6A1 THR 79 HA -0.29 0.32 0.97 -0.75 4.39 4.63 1jh6A1 THR 79 HB -0.08 0.16 0.17 -0.04 4.32 4.53 1jh6A1 THR 79 HG23 -0.16 -0.03 -0.20 -0.04 1.22 0.79 1jh6A1 GLY 80 H 0.15 0.45 0.09 -0.55 8.43 8.57 1jh6A1 GLY 80 HA2 0.20 0.10 0.90 -0.51 4.01 4.69 1jh6A1 GLY 80 HA3 0.18 0.03 0.39 -0.51 4.01 4.10 1jh6A1 THR 81 H 0.18 0.04 0.20 -0.55 8.28 8.16 1jh6A1 THR 81 HA 0.10 0.26 0.98 -0.75 4.39 4.98 1jh6A1 THR 81 HB 0.13 -0.01 0.16 -0.04 4.32 4.56 1jh6A1 THR 81 HG23 0.09 0.00 -0.08 -0.04 1.22 1.20 1jh6A1 PHE 82 H 0.00 0.25 0.06 -0.55 8.34 8.10 1jh6A1 PHE 82 HA 0.06 0.22 0.64 -0.75 4.62 4.79 1jh6A1 PHE 82 HB2 0.10 -0.08 0.16 -0.04 3.15 3.29 1jh6A1 PHE 82 HB3 0.06 0.12 -0.11 -0.04 3.06 3.09 1jh6A1 PHE 82 HD2 0.14 -0.05 -0.06 -0.04 7.28 7.27 1jh6A1 PHE 82 HE2 0.14 0.06 -0.05 -0.04 7.38 7.48 1jh6A1 PHE 82 HZ 0.05 0.07 -0.10 -0.04 7.32 7.30 1jh6A1 PHE 83 H 0.33 0.14 0.09 -0.55 8.34 8.35 1jh6A1 PHE 83 HA -0.17 0.31 0.24 -0.75 4.62 4.24 1jh6A1 PHE 83 HB2 -0.15 0.02 0.06 -0.04 3.15 3.04 1jh6A1 PHE 83 HB3 -0.36 -0.05 0.08 -0.04 3.06 2.69 1jh6A1 PHE 83 HD2 -1.53 -0.04 -0.22 -0.04 7.28 5.46 1jh6A1 PHE 83 HE2 -0.52 0.04 -0.10 -0.04 7.38 6.76 1jh6A1 PHE 83 HZ -0.19 0.18 0.01 -0.04 7.32 7.28 1jh6A1 PHE 84 H -0.15 0.07 -0.16 -0.55 8.34 7.54 1jh6A1 PHE 84 HA -0.64 0.17 0.56 -0.75 4.62 3.96 1jh6A1 PHE 84 HB2 -0.17 -0.02 -0.04 -0.04 3.15 2.88 1jh6A1 PHE 84 HB3 -0.27 0.03 0.07 -0.04 3.06 2.85 1jh6A1 PHE 84 HD2 -0.56 -0.02 -0.04 -0.04 7.28 6.62 1jh6A1 PHE 84 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.05 1jh6A1 PHE 84 HZ 0.07 -0.03 -0.58 -0.04 7.32 6.74 1jh6A1 GLN 85 H -0.77 0.35 -0.57 -0.55 8.47 6.93 1jh6A1 GLN 85 HA -0.32 0.16 0.65 -0.75 4.36 4.09 1jh6A1 GLN 85 HB2 -0.68 -0.16 0.12 -0.04 2.15 1.39 1jh6A1 GLN 85 HB3 -0.41 0.00 0.04 -0.04 2.02 1.61 1jh6A1 GLN 85 HG2 -0.71 0.11 -0.09 -0.04 2.40 1.67 1jh6A1 GLN 85 HG3 -0.50 -0.07 -0.40 -0.04 2.39 1.38 1jh6A1 GLN 85 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 1jh6A1 GLN 85 HE22 -0.00 0.03 -0.09 -0.04 7.69 7.58 1jh6A1 CYS 86 H 0.02 0.27 -0.15 -0.55 8.50 8.09 1jh6A1 CYS 86 HA -0.03 0.16 0.76 -0.75 4.58 4.72 1jh6A1 CYS 86 HB2 -0.15 0.09 0.12 -0.04 2.97 2.99 1jh6A1 CYS 86 HB3 -0.07 0.21 0.17 -0.04 2.97 3.24 1jh6A1 VAL 87 H 0.01 0.38 0.20 -0.55 8.24 8.28 1jh6A1 VAL 87 HA -0.22 0.36 0.95 -0.75 4.13 4.47 1jh6A1 VAL 87 HB -0.15 -0.07 0.07 -0.04 2.12 1.93 1jh6A1 VAL 87 HG13 -0.22 0.02 -0.14 -0.04 0.97 0.58 1jh6A1 VAL 87 HG23 -0.24 0.00 -0.21 -0.04 0.95 0.46 1jh6A1 PHE 88 H -0.62 0.73 0.25 -0.55 8.34 8.15 1jh6A1 PHE 88 HA -0.10 0.06 0.88 -0.75 4.62 4.71 1jh6A1 PHE 88 HB2 0.04 0.05 -0.25 -0.04 3.15 2.96 1jh6A1 PHE 88 HB3 0.01 -0.01 -0.13 -0.04 3.06 2.89 1jh6A1 PHE 88 HD2 -0.08 -0.04 -0.59 -0.04 7.28 6.52 1jh6A1 PHE 88 HE2 -0.13 0.03 -0.46 -0.04 7.38 6.78 1jh6A1 PHE 88 HZ -0.11 0.09 -0.32 -0.04 7.32 6.94 1jh6A1 LEU 89 H 0.05 0.79 0.26 -0.55 8.37 8.93 1jh6A1 LEU 89 HA -0.07 0.16 0.84 -0.75 4.35 4.53 1jh6A1 LEU 89 HB2 -0.08 -0.08 0.23 -0.04 1.64 1.67 1jh6A1 LEU 89 HB3 -0.00 0.01 -0.01 -0.04 1.64 1.60 1jh6A1 LEU 89 HG -0.15 0.03 -0.02 -0.04 1.64 1.46 1jh6A1 LEU 89 HD13 -0.25 0.00 -0.05 -0.04 0.93 0.59 1jh6A1 LEU 89 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 1jh6A1 LEU 90 H -0.01 0.56 0.35 -0.55 8.37 8.73 1jh6A1 LEU 90 HA 0.20 0.15 0.59 -0.75 4.35 4.55 1jh6A1 LEU 90 HB2 0.01 -0.00 0.07 -0.04 1.64 1.68 1jh6A1 LEU 90 HB3 0.04 -0.17 0.14 -0.04 1.64 1.61 1jh6A1 LEU 90 HG 0.06 0.09 -0.08 -0.04 1.64 1.67 1jh6A1 LEU 90 HD13 0.19 0.02 -0.05 -0.04 0.93 1.05 1jh6A1 LEU 90 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.81 1jh6A1 LEU 91 H 0.08 0.67 0.29 -0.55 8.37 8.87 1jh6A1 LEU 91 HA 0.07 0.19 0.98 -0.75 4.35 4.82 1jh6A1 LEU 91 HB2 0.00 0.05 -0.11 -0.04 1.64 1.54 1jh6A1 LEU 91 HB3 0.01 -0.11 0.01 -0.04 1.64 1.51 1jh6A1 LEU 91 HG 0.09 0.09 -0.23 -0.04 1.64 1.55 1jh6A1 LEU 91 HD13 0.06 -0.03 -0.25 -0.04 0.93 0.66 1jh6A1 LEU 91 HD23 0.21 -0.03 -0.38 -0.04 0.89 0.65 1jh6A1 GLN 92 H 0.03 0.58 0.31 -0.55 8.47 8.85 1jh6A1 GLN 92 HA 0.02 0.04 0.45 -0.75 4.36 4.12 1jh6A1 GLN 92 HB2 0.01 -0.08 0.19 -0.04 2.15 2.23 1jh6A1 GLN 92 HB3 0.02 -0.03 -0.01 -0.04 2.02 1.96 1jh6A1 GLN 92 HG2 0.03 0.10 -0.09 -0.04 2.40 2.40 1jh6A1 GLN 92 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1jh6A1 GLN 92 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1jh6A1 GLN 92 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1jh6A1 THR 93 H 0.02 0.14 0.14 -0.55 8.28 8.03 1jh6A1 THR 93 HA 0.03 0.14 0.55 -0.75 4.39 4.35 1jh6A1 THR 93 HB 0.04 0.01 0.20 -0.04 4.32 4.53 1jh6A1 THR 93 HG23 0.01 0.03 0.08 -0.04 1.22 1.31 1jh6A1 THR 94 H 0.03 0.43 -0.20 -0.55 8.28 8.00 1jh6A1 THR 94 HA 0.03 0.17 0.45 -0.75 4.39 4.28 1jh6A1 THR 94 HB 0.03 -0.01 0.13 -0.04 4.32 4.43 1jh6A1 THR 94 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 1jh6A1 PRO 95 HA 0.02 0.11 0.46 -0.51 4.44 4.52 1jh6A1 PRO 95 HB2 0.01 0.00 0.12 -0.04 2.28 2.37 1jh6A1 PRO 95 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1jh6A1 PRO 95 HG2 0.01 0.06 0.11 -0.04 2.03 2.18 1jh6A1 PRO 95 HG3 0.02 0.09 0.11 -0.04 2.03 2.21 1jh6A1 PRO 95 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 1jh6A1 PRO 95 HD3 0.02 0.18 0.24 -0.04 3.65 4.05 1jh6A1 GLU 96 H 0.01 0.13 -0.12 -0.55 8.60 8.07 1jh6A1 GLU 96 HA -0.08 0.12 0.40 -0.75 4.29 3.97 1jh6A1 GLU 96 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 1jh6A1 GLU 96 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 1jh6A1 GLU 96 HG2 0.06 -0.14 0.08 -0.04 2.34 2.30 1jh6A1 GLU 96 HG3 0.21 0.10 -0.06 -0.04 2.34 2.54 1jh6A1 VAL 97 H 0.05 0.07 -0.25 -0.55 8.24 7.56 1jh6A1 VAL 97 HA 0.07 0.09 0.47 -0.75 4.13 4.01 1jh6A1 VAL 97 HB 0.09 0.00 0.19 -0.04 2.12 2.36 1jh6A1 VAL 97 HG13 0.15 0.02 -0.15 -0.04 0.97 0.95 1jh6A1 VAL 97 HG23 0.19 -0.01 0.07 -0.04 0.95 1.16 1jh6A1 MET 98 H 0.08 0.59 -0.09 -0.55 8.47 8.51 1jh6A1 MET 98 HA 0.31 0.05 0.43 -0.75 4.52 4.55 1jh6A1 MET 98 HB2 0.07 0.04 0.08 -0.04 2.15 2.29 1jh6A1 MET 98 HB3 0.11 -0.04 0.03 -0.04 2.03 2.09 1jh6A1 MET 98 HG2 0.08 0.16 -0.18 -0.04 2.63 2.65 1jh6A1 MET 98 HG3 0.08 0.02 -0.06 -0.04 2.56 2.57 1jh6A1 MET 98 HE3 0.16 0.04 0.07 -0.04 2.10 2.33 1jh6A1 GLU 99 H -0.01 0.67 -0.10 -0.55 8.60 8.62 1jh6A1 GLU 99 HA 0.07 0.00 0.50 -0.75 4.29 4.11 1jh6A1 GLU 99 HB2 -0.07 0.14 0.17 -0.04 2.09 2.29 1jh6A1 GLU 99 HB3 -0.12 -0.01 0.00 -0.04 1.99 1.82 1jh6A1 GLU 99 HG2 0.10 -0.03 0.05 -0.04 2.34 2.42 1jh6A1 GLU 99 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1jh6A1 ALA 100 H -0.20 0.47 -0.23 -0.55 8.40 7.90 1jh6A1 ALA 100 HA -0.17 0.04 0.42 -0.75 4.34 3.89 1jh6A1 ALA 100 HB3 -0.59 0.04 0.10 -0.04 1.41 0.92 1jh6A1 GLY 101 H -0.07 0.38 -0.24 -0.55 8.43 7.96 1jh6A1 GLY 101 HA2 -0.21 0.08 0.53 -0.51 4.01 3.90 1jh6A1 GLY 101 HA3 -0.67 0.05 0.36 -0.51 4.01 3.24 1jh6A1 GLU 102 H -0.07 0.46 -0.09 -0.55 8.60 8.36 1jh6A1 GLU 102 HA -0.09 0.01 0.39 -0.75 4.29 3.84 1jh6A1 GLU 102 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 1jh6A1 GLU 102 HB3 0.11 0.08 0.21 -0.04 1.99 2.35 1jh6A1 GLU 102 HG2 -0.18 -0.01 -0.24 -0.04 2.34 1.88 1jh6A1 GLU 102 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.21 1jh6A1 HIS 103 H 0.20 0.83 -0.03 -0.55 8.41 8.86 1jh6A1 HIS 103 HA -0.05 0.00 0.54 -0.75 4.63 4.37 1jh6A1 HIS 103 HB2 0.01 0.10 0.17 -0.04 3.26 3.50 1jh6A1 HIS 103 HB3 0.10 0.02 0.06 -0.04 3.20 3.33 1jh6A1 HIS 103 HD2 0.02 0.05 0.05 -0.04 6.97 7.05 1jh6A1 HIS 103 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.62 1jh6A1 CYS 104 H 0.10 0.65 -0.14 -0.55 8.50 8.56 1jh6A1 CYS 104 HA 0.32 0.01 0.42 -0.75 4.58 4.58 1jh6A1 CYS 104 HB2 0.04 0.21 0.06 -0.04 2.97 3.24 1jh6A1 CYS 104 HB3 0.08 -0.15 -0.14 -0.04 2.97 2.72 1jh6A1 LYS 105 H 0.00 0.60 -0.18 -0.55 8.42 8.29 1jh6A1 LYS 105 HA 0.05 -0.08 0.39 -0.75 4.32 3.93 1jh6A1 LYS 105 HB2 -0.06 0.13 0.13 -0.04 1.87 2.03 1jh6A1 LYS 105 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 1jh6A1 LYS 105 HG2 -0.04 -0.20 0.09 -0.04 1.46 1.27 1jh6A1 LYS 105 HG3 -0.10 0.40 0.22 -0.04 1.46 1.94 1jh6A1 LYS 105 HD2 -0.14 -0.01 -0.08 -0.04 1.69 1.42 1jh6A1 LYS 105 HD3 -0.05 -0.04 -0.06 -0.04 1.68 1.48 1jh6A1 LYS 105 HE2 -0.09 -0.05 -0.07 -0.04 2.99 2.74 1jh6A1 LYS 105 HE3 -0.05 -0.10 -0.06 -0.04 2.99 2.75 1jh6A1 ASN 106 H -0.04 0.41 -0.32 -0.55 8.53 8.05 1jh6A1 ASN 106 HA -0.08 0.01 0.46 -0.75 4.76 4.40 1jh6A1 ASN 106 HB2 -0.26 0.18 0.24 -0.04 2.88 3.01 1jh6A1 ASN 106 HB3 -0.27 -0.07 0.01 -0.04 2.79 2.42 1jh6A1 ASN 106 HD21 -0.29 -0.08 -0.05 -0.04 7.03 6.57 1jh6A1 ASN 106 HD22 -0.45 -0.02 -0.00 -0.04 7.74 7.23 1jh6A1 HIS 107 H 0.01 0.60 -0.04 -0.55 8.41 8.43 1jh6A1 HIS 107 HA -0.04 0.00 0.36 -0.75 4.63 4.19 1jh6A1 HIS 107 HB2 0.17 0.08 0.13 -0.04 3.26 3.60 1jh6A1 HIS 107 HB3 -0.12 -0.01 0.00 -0.04 3.20 3.03 1jh6A1 HIS 107 HD2 -0.05 -0.06 -0.03 -0.04 6.97 6.78 1jh6A1 HIS 107 HE1 0.09 0.05 -0.03 -0.04 7.75 7.81 1jh6A1 PHE 108 H 0.39 0.53 -0.24 -0.55 8.34 8.46 1jh6A1 PHE 108 HA 0.03 0.12 0.70 -0.75 4.62 4.70 1jh6A1 PHE 108 HB2 0.02 0.08 -0.03 -0.04 3.15 3.18 1jh6A1 PHE 108 HB3 0.00 -0.11 0.06 -0.04 3.06 2.98 1jh6A1 PHE 108 HD2 0.03 0.11 -0.06 -0.04 7.28 7.31 1jh6A1 PHE 108 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.19 1jh6A1 PHE 108 HZ 0.30 -0.06 -0.17 -0.04 7.32 7.36 1jh6A1 ASN 109 H 0.05 0.44 -0.69 -0.55 8.53 7.78 1jh6A1 ASN 109 HA 0.01 0.12 0.33 -0.75 4.76 4.47 1jh6A1 ASN 109 HB2 0.02 0.01 -0.16 -0.04 2.88 2.71 1jh6A1 ASN 109 HB3 0.01 -0.08 0.16 -0.04 2.79 2.84 1jh6A1 ASN 109 HD21 -0.04 -0.07 0.02 -0.04 7.03 6.91 1jh6A1 ASN 109 HD22 -0.02 0.06 0.09 -0.04 7.74 7.82 1jh6A1 CYS 110 H 0.05 0.53 -0.07 -0.55 8.50 8.46 1jh6A1 CYS 110 HA 0.03 0.02 0.50 -0.75 4.58 4.38 1jh6A1 CYS 110 HB2 0.01 -0.03 0.03 -0.04 2.97 2.94 1jh6A1 CYS 110 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1jh6A1 SER 111 H 0.01 0.10 0.16 -0.55 8.46 8.18 1jh6A1 SER 111 HA 0.00 0.13 0.70 -0.75 4.49 4.58 1jh6A1 SER 111 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 1jh6A1 SER 111 HB3 0.01 0.00 0.09 -0.04 3.93 3.99 1jh6A1 THR 112 H 0.00 0.07 0.13 -0.55 8.28 7.93 1jh6A1 THR 112 HA 0.00 0.01 0.32 -0.75 4.39 3.97 1jh6A1 THR 112 HB 0.00 -0.05 0.11 -0.04 4.32 4.35 1jh6A1 THR 112 HG23 0.01 0.04 -0.09 -0.04 1.22 1.13 1jh6A1 THR 113 H 0.01 0.09 0.05 -0.55 8.28 7.88 1jh6A1 THR 113 HA 0.01 0.16 0.79 -0.75 4.39 4.59 1jh6A1 THR 113 HB 0.03 -0.15 0.18 -0.04 4.32 4.34 1jh6A1 THR 113 HG23 0.01 0.11 -0.12 -0.04 1.22 1.18 1jh6A1 THR 114 H 0.05 0.11 0.11 -0.55 8.28 8.00 1jh6A1 THR 114 HA 0.03 0.17 0.73 -0.75 4.39 4.57 1jh6A1 THR 114 HB 0.04 0.06 0.08 -0.04 4.32 4.47 1jh6A1 THR 114 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1jh6A1 PRO 115 HA 0.08 0.01 0.37 -0.51 4.44 4.39 1jh6A1 PRO 115 HB2 0.06 0.01 -0.04 -0.04 2.28 2.27 1jh6A1 PRO 115 HB3 0.06 0.05 0.04 -0.04 2.02 2.13 1jh6A1 PRO 115 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 1jh6A1 PRO 115 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 1jh6A1 PRO 115 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 1jh6A1 PRO 115 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 1jh6A1 TYR 116 H 0.19 0.08 0.14 -0.55 8.29 8.15 1jh6A1 TYR 116 HA 0.05 0.07 0.50 -0.75 4.56 4.43 1jh6A1 TYR 116 HB2 0.03 0.02 0.12 -0.04 3.06 3.20 1jh6A1 TYR 116 HB3 0.04 -0.04 0.18 -0.04 2.98 3.11 1jh6A1 TYR 116 HD2 0.04 -0.03 -0.01 -0.04 7.15 7.11 1jh6A1 TYR 116 HE2 0.04 0.13 -0.04 -0.04 6.85 6.94 1jh6A1 MET 117 H 0.03 0.20 0.04 -0.55 8.47 8.19 1jh6A1 MET 117 HA -0.06 0.16 0.73 -0.75 4.52 4.60 1jh6A1 MET 117 HB2 0.01 0.02 -0.05 -0.04 2.15 2.08 1jh6A1 MET 117 HB3 -0.01 -0.03 0.13 -0.04 2.03 2.08 1jh6A1 MET 117 HG2 0.01 0.05 -0.18 -0.04 2.63 2.47 1jh6A1 MET 117 HG3 0.02 0.00 -0.03 -0.04 2.56 2.51 1jh6A1 MET 117 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 1jh6A1 PRO 118 HA -0.48 0.04 0.42 -0.51 4.44 3.91 1jh6A1 PRO 118 HB2 -0.13 -0.02 -0.05 -0.04 2.28 2.03 1jh6A1 PRO 118 HB3 -0.58 0.05 0.00 -0.04 2.02 1.45 1jh6A1 PRO 118 HG2 -0.10 0.12 -0.05 -0.04 2.03 1.96 1jh6A1 PRO 118 HG3 -0.12 -0.01 -0.09 -0.04 2.03 1.76 1jh6A1 PRO 118 HD2 -0.16 0.14 0.05 -0.04 3.68 3.67 1jh6A1 PRO 118 HD3 -0.59 0.11 -0.25 -0.04 3.65 2.88 1jh6A1 HIS 119 H -0.32 0.22 0.30 -0.55 8.41 8.07 1jh6A1 HIS 119 HA 0.00 0.16 0.65 -0.75 4.63 4.68 1jh6A1 HIS 119 HB2 0.15 -0.04 -0.12 -0.04 3.26 3.22 1jh6A1 HIS 119 HB3 0.03 0.07 -0.19 -0.04 3.20 3.07 1jh6A1 HIS 119 HD2 -0.22 -0.07 -0.25 -0.04 6.97 6.39 1jh6A1 HIS 119 HE1 -0.10 -0.04 -0.02 -0.04 7.75 7.55 1jh6A1 LEU 120 H 0.04 0.47 0.22 -0.55 8.37 8.55 1jh6A1 LEU 120 HA -0.35 0.39 1.05 -0.75 4.35 4.68 1jh6A1 LEU 120 HB2 -0.22 -0.04 -0.06 -0.04 1.64 1.28 1jh6A1 LEU 120 HB3 -0.36 -0.08 0.16 -0.04 1.64 1.32 1jh6A1 LEU 120 HG -0.45 0.09 0.11 -0.04 1.64 1.34 1jh6A1 LEU 120 HD13 -1.01 -0.02 -0.14 -0.04 0.93 -0.28 1jh6A1 LEU 120 HD23 -0.54 0.03 -0.24 -0.04 0.89 0.10 1jh6A1 SER 121 H -0.25 0.22 0.12 -0.55 8.46 8.01 1jh6A1 SER 121 HA 0.15 -0.03 0.64 -0.75 4.49 4.50 1jh6A1 SER 121 HB2 -0.04 0.01 0.06 -0.04 3.95 3.94 1jh6A1 SER 121 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91 1jh6A1 LEU 122 H 0.01 0.52 0.50 -0.55 8.37 8.85 1jh6A1 LEU 122 HA -0.19 0.18 0.87 -0.75 4.35 4.46 1jh6A1 LEU 122 HB2 -0.11 0.05 -0.06 -0.04 1.64 1.47 1jh6A1 LEU 122 HB3 -0.14 0.00 -0.05 -0.04 1.64 1.42 1jh6A1 LEU 122 HG -0.13 -0.02 -0.13 -0.04 1.64 1.32 1jh6A1 LEU 122 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.57 1jh6A1 LEU 122 HD23 -0.18 0.02 -0.09 -0.04 0.89 0.61 1jh6A1 LEU 123 H -0.03 0.26 0.25 -0.55 8.37 8.30 1jh6A1 LEU 123 HA -0.06 0.19 0.65 -0.75 4.35 4.37 1jh6A1 LEU 123 HB2 -0.10 0.09 -0.29 -0.04 1.64 1.30 1jh6A1 LEU 123 HB3 -0.11 -0.14 -0.01 -0.04 1.64 1.34 1jh6A1 LEU 123 HG -0.07 -0.00 -0.53 -0.04 1.64 0.99 1jh6A1 LEU 123 HD13 0.02 0.01 -0.30 -0.04 0.93 0.62 1jh6A1 LEU 123 HD23 -0.16 -0.01 -0.21 -0.04 0.89 0.47 1jh6A1 TYR 124 H 0.00 0.31 0.07 -0.55 8.29 8.13 1jh6A1 TYR 124 HA -0.61 0.26 0.96 -0.75 4.56 4.41 1jh6A1 TYR 124 HB2 -0.45 0.04 0.12 -0.04 3.06 2.73 1jh6A1 TYR 124 HB3 -1.97 -0.03 -0.08 -0.04 2.98 0.85 1jh6A1 TYR 124 HD2 -0.45 0.08 -0.09 -0.04 7.15 6.65 1jh6A1 TYR 124 HE2 -0.52 0.05 -0.06 -0.04 6.85 6.27 1jh6A1 ALA 125 H -0.47 0.48 0.25 -0.55 8.40 8.11 1jh6A1 ALA 125 HA 0.03 0.07 0.46 -0.75 4.34 4.14 1jh6A1 ALA 125 HB3 -0.01 0.06 -0.17 -0.04 1.41 1.26 1jh6A1 GLU 126 H 0.14 0.29 0.09 -0.55 8.60 8.57 1jh6A1 GLU 126 HA 0.08 0.16 0.90 -0.75 4.29 4.68 1jh6A1 GLU 126 HB2 0.11 0.01 0.17 -0.04 2.09 2.34 1jh6A1 GLU 126 HB3 0.08 0.02 0.06 -0.04 1.99 2.10 1jh6A1 GLU 126 HG2 0.14 0.02 -0.00 -0.04 2.34 2.45 1jh6A1 GLU 126 HG3 0.31 -0.05 -0.31 -0.04 2.34 2.25 1jh6A1 LEU 127 H 0.03 0.24 -0.04 -0.55 8.37 8.05 1jh6A1 LEU 127 HA 0.06 0.19 0.85 -0.75 4.35 4.69 1jh6A1 LEU 127 HB2 -0.00 0.05 -0.18 -0.04 1.64 1.47 1jh6A1 LEU 127 HB3 0.06 -0.13 -0.02 -0.04 1.64 1.51 1jh6A1 LEU 127 HG 0.00 -0.06 -0.38 -0.04 1.64 1.16 1jh6A1 LEU 127 HD13 -0.11 0.02 -0.24 -0.04 0.93 0.56 1jh6A1 LEU 127 HD23 0.12 0.08 -0.20 -0.04 0.89 0.85 1jh6A1 THR 128 H 0.05 0.08 0.14 -0.55 8.28 8.00 1jh6A1 THR 128 HA 0.03 0.20 0.57 -0.75 4.39 4.44 1jh6A1 THR 128 HB 0.03 -0.01 0.17 -0.04 4.32 4.47 1jh6A1 THR 128 HG23 0.03 0.05 0.06 -0.04 1.22 1.32 1jh6A1 GLU 129 H 0.02 0.19 0.16 -0.55 8.60 8.43 1jh6A1 GLU 129 HA 0.01 0.17 0.40 -0.75 4.29 4.11 1jh6A1 GLU 129 HB2 0.01 -0.05 0.16 -0.04 2.09 2.18 1jh6A1 GLU 129 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 1jh6A1 GLU 129 HG2 0.01 0.06 0.05 -0.04 2.34 2.43 1jh6A1 GLU 129 HG3 0.02 0.03 0.08 -0.04 2.34 2.44 1jh6A1 GLU 130 H 0.02 0.08 -0.15 -0.55 8.60 8.00 1jh6A1 GLU 130 HA 0.02 0.11 0.39 -0.75 4.29 4.06 1jh6A1 GLU 130 HB2 0.03 -0.07 0.09 -0.04 2.09 2.10 1jh6A1 GLU 130 HB3 0.03 0.08 -0.01 -0.04 1.99 2.06 1jh6A1 GLU 130 HG2 0.02 0.07 0.02 -0.04 2.34 2.42 1jh6A1 GLU 130 HG3 0.02 0.00 0.04 -0.04 2.34 2.35 1jh6A1 GLU 131 H 0.04 0.02 -0.14 -0.55 8.60 7.97 1jh6A1 GLU 131 HA 0.14 0.08 0.32 -0.75 4.29 4.07 1jh6A1 GLU 131 HB2 0.07 -0.03 0.07 -0.04 2.09 2.16 1jh6A1 GLU 131 HB3 0.20 0.13 0.04 -0.04 1.99 2.31 1jh6A1 GLU 131 HG2 0.09 0.06 0.06 -0.04 2.34 2.52 1jh6A1 GLU 131 HG3 0.06 -0.14 0.12 -0.04 2.34 2.34 1jh6A1 LYS 132 H -0.01 0.48 -0.52 -0.55 8.42 7.82 1jh6A1 LYS 132 HA -0.16 0.05 0.43 -0.75 4.32 3.89 1jh6A1 LYS 132 HB2 -0.02 0.17 0.00 -0.04 1.87 1.97 1jh6A1 LYS 132 HB3 -0.04 0.02 0.03 -0.04 1.79 1.76 1jh6A1 LYS 132 HG2 -0.07 0.03 -0.01 -0.04 1.46 1.36 1jh6A1 LYS 132 HG3 -0.08 -0.07 -0.06 -0.04 1.46 1.21 1jh6A1 LYS 132 HD2 -0.01 0.08 0.04 -0.04 1.69 1.75 1jh6A1 LYS 132 HD3 -0.00 -0.02 -0.15 -0.04 1.68 1.46 1jh6A1 LYS 132 HE2 -0.00 -0.14 -0.02 -0.04 2.99 2.79 1jh6A1 LYS 132 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1jh6A1 LYS 133 H -0.03 0.77 0.12 -0.55 8.42 8.72 1jh6A1 LYS 133 HA -0.04 0.00 0.43 -0.75 4.32 3.96 1jh6A1 LYS 133 HB2 -0.00 0.10 0.24 -0.04 1.87 2.17 1jh6A1 LYS 133 HB3 -0.00 -0.04 0.00 -0.04 1.79 1.71 1jh6A1 LYS 133 HG2 -0.02 0.02 0.06 -0.04 1.46 1.48 1jh6A1 LYS 133 HG3 -0.00 -0.05 0.02 -0.04 1.46 1.38 1jh6A1 LYS 133 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 1jh6A1 LYS 133 HD3 -0.02 -0.01 0.07 -0.04 1.68 1.68 1jh6A1 LYS 133 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1jh6A1 LYS 133 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1jh6A1 ASN 134 H -0.00 0.53 -0.35 -0.55 8.53 8.16 1jh6A1 ASN 134 HA 0.04 0.02 0.48 -0.75 4.76 4.55 1jh6A1 ASN 134 HB2 0.18 0.12 0.08 -0.04 2.88 3.22 1jh6A1 ASN 134 HB3 0.22 -0.02 -0.04 -0.04 2.79 2.92 1jh6A1 ASN 134 HD21 0.06 -0.06 -0.10 -0.04 7.03 6.89 1jh6A1 ASN 134 HD22 0.11 0.02 -0.08 -0.04 7.74 7.76 1jh6A1 ALA 135 H -0.29 0.45 -0.18 -0.55 8.40 7.83 1jh6A1 ALA 135 HA -0.58 0.04 0.42 -0.75 4.34 3.46 1jh6A1 ALA 135 HB3 -1.04 0.04 0.05 -0.04 1.41 0.41 1jh6A1 GLN 136 H -0.17 0.47 -0.25 -0.55 8.47 7.97 1jh6A1 GLN 136 HA -0.19 0.03 0.39 -0.75 4.36 3.83 1jh6A1 GLN 136 HB2 -0.13 0.09 0.03 -0.04 2.15 2.10 1jh6A1 GLN 136 HB3 -0.05 0.09 0.10 -0.04 2.02 2.12 1jh6A1 GLN 136 HG2 0.04 -0.05 -0.17 -0.04 2.40 2.18 1jh6A1 GLN 136 HG3 -0.14 -0.04 -0.18 -0.04 2.39 1.99 1jh6A1 GLN 136 HE21 -0.05 -0.10 0.06 -0.04 6.97 6.83 1jh6A1 GLN 136 HE22 -0.06 0.69 0.07 -0.04 7.69 8.34 1jh6A1 GLU 137 H -0.01 0.47 -0.11 -0.55 8.60 8.40 1jh6A1 GLU 137 HA 0.16 0.00 0.39 -0.75 4.29 4.09 1jh6A1 GLU 137 HB2 0.05 0.13 0.12 -0.04 2.09 2.34 1jh6A1 GLU 137 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 1jh6A1 GLU 137 HG2 0.04 -0.07 0.06 -0.04 2.34 2.33 1jh6A1 GLU 137 HG3 0.02 0.38 0.20 -0.04 2.34 2.90 1jh6A1 LYS 138 H 0.02 0.47 -0.37 -0.55 8.42 7.98 1jh6A1 LYS 138 HA 0.06 -0.03 0.34 -0.75 4.32 3.94 1jh6A1 LYS 138 HB2 0.17 0.08 0.09 -0.04 1.87 2.17 1jh6A1 LYS 138 HB3 0.09 0.14 0.08 -0.04 1.79 2.05 1jh6A1 LYS 138 HG2 0.22 0.02 -0.06 -0.04 1.46 1.60 1jh6A1 LYS 138 HG3 0.09 -0.00 -0.19 -0.04 1.46 1.31 1jh6A1 LYS 138 HD2 0.05 -0.09 0.08 -0.04 1.69 1.69 1jh6A1 LYS 138 HD3 0.08 -0.01 -0.00 -0.04 1.68 1.71 1jh6A1 LYS 138 HE2 0.04 0.05 -0.06 -0.04 2.99 2.98 1jh6A1 LYS 138 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.91 1jh6A1 ALA 139 H -0.10 0.44 -0.33 -0.55 8.40 7.87 1jh6A1 ALA 139 HA -0.10 0.02 0.36 -0.75 4.34 3.87 1jh6A1 ALA 139 HB3 -0.30 0.02 0.09 -0.04 1.41 1.18 1jh6A1 TYR 140 H -0.14 0.38 -0.14 -0.55 8.29 7.84 1jh6A1 TYR 140 HA -0.02 0.16 0.25 -0.75 4.56 4.19 1jh6A1 TYR 140 HB2 -0.02 0.17 0.17 -0.04 3.06 3.34 1jh6A1 TYR 140 HB3 -0.02 -0.05 -0.03 -0.04 2.98 2.85 1jh6A1 TYR 140 HD2 -0.03 0.05 0.04 -0.04 7.15 7.17 1jh6A1 TYR 140 HE2 -0.04 -0.04 0.03 -0.04 6.85 6.76 1jh6A1 THR 141 H 0.10 0.62 -0.11 -0.55 8.28 8.34 1jh6A1 THR 141 HA 0.05 -0.05 0.33 -0.75 4.39 3.97 1jh6A1 THR 141 HB 0.04 0.13 0.16 -0.04 4.32 4.62 1jh6A1 THR 141 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 1jh6A1 LEU 142 H 0.02 0.67 -0.26 -0.55 8.37 8.26 1jh6A1 LEU 142 HA 0.00 -0.03 0.41 -0.75 4.35 3.97 1jh6A1 LEU 142 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 1jh6A1 LEU 142 HB3 -0.01 -0.11 0.05 -0.04 1.64 1.53 1jh6A1 LEU 142 HG 0.02 0.29 0.05 -0.04 1.64 1.96 1jh6A1 LEU 142 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 1jh6A1 LEU 142 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.79 1jh6A1 ASP 143 H 0.02 0.44 -0.40 -0.55 8.40 7.92 1jh6A1 ASP 143 HA 0.00 0.00 0.61 -0.75 4.63 4.49 1jh6A1 ASP 143 HB2 -0.03 0.07 -0.23 -0.04 2.71 2.48 1jh6A1 ASP 143 HB3 -0.03 -0.01 0.09 -0.04 2.70 2.71 1jh6A1 SER 144 H 0.04 0.16 0.07 -0.55 8.46 8.18 1jh6A1 SER 144 HA 0.18 0.08 0.49 -0.75 4.49 4.48 1jh6A1 SER 144 HB2 0.03 -0.05 0.12 -0.04 3.95 4.00 1jh6A1 SER 144 HB3 0.04 0.13 0.11 -0.04 3.93 4.17 1jh6A1 SER 145 H 0.04 0.10 -0.36 -0.55 8.46 7.70 1jh6A1 SER 145 HA 0.05 0.22 0.80 -0.75 4.49 4.80 1jh6A1 SER 145 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1jh6A1 SER 145 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 1jh6A1 LEU 146 H 0.15 0.28 -0.37 -0.55 8.37 7.89 1jh6A1 LEU 146 HA 0.07 0.06 0.39 -0.75 4.35 4.11 1jh6A1 LEU 146 HB2 0.08 0.01 0.02 -0.04 1.64 1.71 1jh6A1 LEU 146 HB3 0.02 -0.08 -0.13 -0.04 1.64 1.40 1jh6A1 LEU 146 HG -0.00 0.14 -0.01 -0.04 1.64 1.73 1jh6A1 LEU 146 HD13 -0.23 -0.01 -0.13 -0.04 0.93 0.52 1jh6A1 LEU 146 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1jh6A1 ASP 147 H 0.19 0.10 -0.14 -0.55 8.40 8.00 1jh6A1 ASP 147 HA 0.11 0.04 0.21 -0.75 4.63 4.24 1jh6A1 ASP 147 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1jh6A1 ASP 147 HB3 0.05 0.08 0.03 -0.04 2.70 2.82 1jh6A1 GLY 148 H 0.08 0.69 0.23 -0.55 8.43 8.88 1jh6A1 GLY 148 HA2 0.05 -0.01 0.36 -0.51 4.01 3.90 1jh6A1 GLY 148 HA3 0.04 0.06 0.55 -0.51 4.01 4.16 1jh6A1 LEU 149 H 0.10 0.46 -0.37 -0.55 8.37 8.01 1jh6A1 LEU 149 HA 0.08 0.02 0.45 -0.75 4.35 4.15 1jh6A1 LEU 149 HB2 0.08 0.22 0.10 -0.04 1.64 2.00 1jh6A1 LEU 149 HB3 0.16 -0.00 0.18 -0.04 1.64 1.94 1jh6A1 LEU 149 HG 0.24 -0.06 -0.42 -0.04 1.64 1.35 1jh6A1 LEU 149 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 1jh6A1 LEU 149 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 1jh6A1 SER 150 H 0.09 0.17 0.28 -0.55 8.46 8.45 1jh6A1 SER 150 HA 0.06 0.30 1.20 -0.75 4.49 5.30 1jh6A1 SER 150 HB2 0.03 -0.04 0.13 -0.04 3.95 4.03 1jh6A1 SER 150 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.86 1jh6A1 PHE 151 H -0.30 0.63 0.38 -0.55 8.34 8.50 1jh6A1 PHE 151 HA 0.01 0.13 0.84 -0.75 4.62 4.85 1jh6A1 PHE 151 HB2 0.10 -0.09 0.07 -0.04 3.15 3.19 1jh6A1 PHE 151 HB3 0.09 0.09 -0.14 -0.04 3.06 3.06 1jh6A1 PHE 151 HD2 0.14 0.04 -0.30 -0.04 7.28 7.13 1jh6A1 PHE 151 HE2 -0.02 0.02 -0.24 -0.04 7.38 7.10 1jh6A1 PHE 151 HZ -0.13 0.01 -0.21 -0.04 7.32 6.96 1jh6A1 ARG 152 H 0.15 0.07 0.21 -0.55 8.46 8.34 1jh6A1 ARG 152 HA -0.10 0.25 0.87 -0.75 4.34 4.60 1jh6A1 ARG 152 HB2 0.01 0.02 0.05 -0.04 1.90 1.95 1jh6A1 ARG 152 HB3 0.04 -0.16 0.18 -0.04 1.80 1.82 1jh6A1 ARG 152 HG2 0.01 -0.05 -0.06 -0.04 1.67 1.53 1jh6A1 ARG 152 HG3 -0.01 0.07 -0.29 -0.04 1.67 1.39 1jh6A1 ARG 152 HD2 -0.03 0.21 -0.19 -0.04 3.22 3.17 1jh6A1 ARG 152 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.01 1jh6A1 LEU 153 H -0.25 0.84 0.33 -0.55 8.37 8.74 1jh6A1 LEU 153 HA -0.01 0.32 0.71 -0.75 4.35 4.62 1jh6A1 LEU 153 HB2 -1.02 -0.02 0.09 -0.04 1.64 0.64 1jh6A1 LEU 153 HB3 -0.28 0.02 -0.03 -0.04 1.64 1.30 1jh6A1 LEU 153 HG -0.28 -0.09 -0.39 -0.04 1.64 0.84 1jh6A1 LEU 153 HD13 -0.54 -0.00 -0.21 -0.04 0.93 0.13 1jh6A1 LEU 153 HD23 0.13 0.01 -0.51 -0.04 0.89 0.48 1jh6A1 ASN 154 H 0.04 0.33 0.09 -0.55 8.53 8.43 1jh6A1 ASN 154 HA 0.03 0.22 1.03 -0.75 4.76 5.29 1jh6A1 ASN 154 HB2 0.03 0.07 0.17 -0.04 2.88 3.11 1jh6A1 ASN 154 HB3 0.02 -0.08 -0.08 -0.04 2.79 2.61 1jh6A1 ASN 154 HD21 0.04 -0.06 0.02 -0.04 7.03 6.99 1jh6A1 ASN 154 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1jh6A1 ARG 155 H 0.08 0.23 0.17 -0.55 8.46 8.39 1jh6A1 ARG 155 HA 0.08 0.29 1.00 -0.75 4.34 4.96 1jh6A1 ARG 155 HB2 0.11 -0.05 -0.00 -0.04 1.90 1.91 1jh6A1 ARG 155 HB3 0.13 0.05 -0.00 -0.04 1.80 1.93 1jh6A1 ARG 155 HG2 0.08 -0.02 -0.16 -0.04 1.67 1.53 1jh6A1 ARG 155 HG3 0.06 0.10 -0.13 -0.04 1.67 1.67 1jh6A1 ARG 155 HD2 0.06 -0.02 -0.09 -0.04 3.22 3.13 1jh6A1 ARG 155 HD3 0.07 -0.08 -0.16 -0.04 3.22 3.01 1jh6A1 LEU 156 H 0.13 0.56 0.37 -0.55 8.37 8.89 1jh6A1 LEU 156 HA 0.24 0.37 1.09 -0.75 4.35 5.31 1jh6A1 LEU 156 HB2 0.08 -0.05 0.01 -0.04 1.64 1.64 1jh6A1 LEU 156 HB3 0.40 -0.01 -0.07 -0.04 1.64 1.93 1jh6A1 LEU 156 HG 0.10 0.01 -0.27 -0.04 1.64 1.44 1jh6A1 LEU 156 HD13 0.08 0.00 -0.23 -0.04 0.93 0.74 1jh6A1 LEU 156 HD23 0.22 0.01 -0.17 -0.04 0.89 0.91 1jh6A1 ALA 157 H 0.27 0.64 0.37 -0.55 8.40 9.14 1jh6A1 ALA 157 HA 0.16 0.25 1.14 -0.75 4.34 5.14 1jh6A1 ALA 157 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.45 1jh6A1 LEU 158 H -0.44 0.85 0.36 -0.55 8.37 8.60 1jh6A1 LEU 158 HA -0.62 0.18 0.87 -0.75 4.35 4.03 1jh6A1 LEU 158 HB2 -2.26 0.05 0.03 -0.04 1.64 -0.59 1jh6A1 LEU 158 HB3 -0.70 -0.23 0.26 -0.04 1.64 0.93 1jh6A1 LEU 158 HG -0.24 -0.03 -0.23 -0.04 1.64 1.10 1jh6A1 LEU 158 HD13 -0.33 0.03 -0.02 -0.04 0.93 0.57 1jh6A1 LEU 158 HD23 -0.38 -0.00 -0.15 -0.04 0.89 0.32 1jh6A1 CYS 159 H -0.48 0.73 0.35 -0.55 8.50 8.54 1jh6A1 CYS 159 HA -0.37 0.19 1.28 -0.75 4.58 4.93 1jh6A1 CYS 159 HB2 -1.15 -0.05 -0.02 -0.04 2.97 1.71 1jh6A1 CYS 159 HB3 -0.88 0.06 -0.23 -0.04 2.97 1.88 1jh6A1 LYS 160 H -0.27 0.68 0.37 -0.55 8.42 8.64 1jh6A1 LYS 160 HA -0.62 0.15 0.72 -0.75 4.32 3.82 1jh6A1 LYS 160 HB2 -0.21 0.05 0.26 -0.04 1.87 1.93 1jh6A1 LYS 160 HB3 -0.28 0.02 0.06 -0.04 1.79 1.54 1jh6A1 LYS 160 HG2 -0.76 0.01 -0.02 -0.04 1.46 0.65 1jh6A1 LYS 160 HG3 -0.18 -0.04 -0.02 -0.04 1.46 1.17 1jh6A1 LYS 160 HD2 -0.09 0.03 -0.01 -0.04 1.69 1.57 1jh6A1 LYS 160 HD3 -0.16 0.01 -0.02 -0.04 1.68 1.47 1jh6A1 LYS 160 HE2 -0.09 -0.02 -0.08 -0.04 2.99 2.76 1jh6A1 LYS 160 HE3 0.05 -0.02 -0.06 -0.04 2.99 2.93 1jh6A1 THR 161 H -0.46 0.43 0.22 -0.55 8.28 7.93 1jh6A1 THR 161 HA -0.49 0.20 0.83 -0.75 4.39 4.17 1jh6A1 THR 161 HB -1.06 -0.01 -0.29 -0.04 4.32 2.92 1jh6A1 THR 161 HG23 -1.25 0.00 -0.33 -0.04 1.22 -0.40 1jh6A1 ASP 162 H 0.05 0.20 -0.11 -0.55 8.40 7.99 1jh6A1 ASP 162 HA -0.05 0.17 0.67 -0.75 4.63 4.67 1jh6A1 ASP 162 HB2 0.06 0.11 0.09 -0.04 2.71 2.94 1jh6A1 ASP 162 HB3 0.21 -0.10 0.26 -0.04 2.70 3.03 1jh6A1 THR 163 H -0.12 0.39 -0.13 -0.55 8.28 7.86 1jh6A1 THR 163 HA -0.09 0.07 0.15 -0.75 4.39 3.77 1jh6A1 THR 163 HB -0.14 0.03 0.04 -0.04 4.32 4.21 1jh6A1 THR 163 HG23 -0.20 0.04 -0.04 -0.04 1.22 0.98 1jh6A1 GLU 164 H 0.08 -0.09 -0.87 -0.55 8.60 7.17 1jh6A1 GLU 164 HA 0.19 0.23 0.84 -0.75 4.29 4.81 1jh6A1 GLU 164 HB2 0.06 -0.04 -0.04 -0.04 2.09 2.03 1jh6A1 GLU 164 HB3 0.08 -0.01 0.04 -0.04 1.99 2.06 1jh6A1 GLU 164 HG2 0.07 0.03 -0.03 -0.04 2.34 2.38 1jh6A1 GLU 164 HG3 0.03 -0.02 -0.21 -0.04 2.34 2.10 1jh6A1 ASP 165 H 0.27 0.67 0.04 -0.55 8.40 8.83 1jh6A1 ASP 165 HA 0.07 0.09 0.64 -0.75 4.63 4.67 1jh6A1 ASP 165 HB2 0.13 0.04 0.14 -0.04 2.71 2.97 1jh6A1 ASP 165 HB3 0.29 0.08 0.25 -0.04 2.70 3.28 1jh6A1 LYS 166 H -0.10 0.25 0.23 -0.55 8.42 8.24 1jh6A1 LYS 166 HA -0.35 0.15 0.29 -0.75 4.32 3.66 1jh6A1 LYS 166 HB2 -0.44 -0.02 0.08 -0.04 1.87 1.45 1jh6A1 LYS 166 HB3 -1.27 0.05 0.08 -0.04 1.79 0.62 1jh6A1 LYS 166 HG2 -1.37 -0.02 -0.03 -0.04 1.46 -0.01 1jh6A1 LYS 166 HG3 -0.32 0.13 0.06 -0.04 1.46 1.30 1jh6A1 LYS 166 HD2 -0.38 0.01 0.03 -0.04 1.69 1.30 1jh6A1 LYS 166 HD3 -0.92 0.01 0.00 -0.04 1.68 0.73 1jh6A1 LYS 166 HE2 -0.20 -0.09 0.02 -0.04 2.99 2.68 1jh6A1 LYS 166 HE3 -0.12 0.05 0.04 -0.04 2.99 2.92 1jh6A1 THR 167 H -0.10 -0.05 -0.36 -0.55 8.28 7.22 1jh6A1 THR 167 HA -0.06 0.24 0.64 -0.75 4.39 4.46 1jh6A1 THR 167 HB -0.02 0.09 0.07 -0.04 4.32 4.42 1jh6A1 THR 167 HG23 -0.04 0.02 -0.00 -0.04 1.22 1.15 1jh6A1 LEU 168 H -0.19 0.19 -0.20 -0.55 8.37 7.62 1jh6A1 LEU 168 HA -1.05 0.04 0.29 -0.75 4.35 2.88 1jh6A1 LEU 168 HB2 -0.13 0.31 0.18 -0.04 1.64 1.96 1jh6A1 LEU 168 HB3 -0.39 -0.02 0.14 -0.04 1.64 1.33 1jh6A1 LEU 168 HG -0.13 0.07 -0.49 -0.04 1.64 1.05 1jh6A1 LEU 168 HD13 -0.04 0.03 -0.22 -0.04 0.93 0.67 1jh6A1 LEU 168 HD23 -1.26 0.01 -0.11 -0.04 0.89 -0.50 1jh6A1 GLU 169 H -0.02 -0.08 -0.53 -0.55 8.60 7.42 1jh6A1 GLU 169 HA 0.06 0.21 0.35 -0.75 4.29 4.16 1jh6A1 GLU 169 HB2 0.02 -0.10 0.01 -0.04 2.09 1.98 1jh6A1 GLU 169 HB3 0.04 -0.00 -0.12 -0.04 1.99 1.87 1jh6A1 GLU 169 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.29 1jh6A1 GLU 169 HG3 0.04 0.06 0.06 -0.04 2.34 2.45 1jh6A1 THR 170 H 0.17 -0.06 -0.22 -0.55 8.28 7.62 1jh6A1 THR 170 HA 0.09 0.19 0.56 -0.75 4.39 4.48 1jh6A1 THR 170 HB 0.07 0.04 0.05 -0.04 4.32 4.44 1jh6A1 THR 170 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.23 1jh6A1 TRP 171 H 0.48 0.13 -0.50 -0.55 7.97 7.54 1jh6A1 TRP 171 HA -0.08 0.15 0.61 -0.75 4.62 4.55 1jh6A1 TRP 171 HB2 0.10 0.43 0.23 -0.04 3.23 3.95 1jh6A1 TRP 171 HB3 0.07 -0.03 -0.03 -0.04 3.23 3.20 1jh6A1 TRP 171 HD1 0.02 -0.28 -0.10 -0.04 7.22 6.82 1jh6A1 TRP 171 HE1 0.03 0.19 -0.11 -0.04 10.20 10.26 1jh6A1 TRP 171 HE3 0.45 0.02 -0.08 -0.04 7.59 7.94 1jh6A1 TRP 171 HZ2 -0.33 0.03 -0.14 -0.04 7.44 6.96 1jh6A1 TRP 171 HZ3 0.29 0.03 -0.11 -0.04 7.13 7.31 1jh6A1 TRP 171 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.05 1jh6A1 GLU 172 H -0.12 0.66 0.37 -0.55 8.60 8.96 1jh6A1 GLU 172 HA 0.03 0.15 0.86 -0.75 4.29 4.58 1jh6A1 GLU 172 HB2 -0.06 -0.05 0.09 -0.04 2.09 2.02 1jh6A1 GLU 172 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.87 1jh6A1 GLU 172 HG2 0.03 0.02 -0.08 -0.04 2.34 2.28 1jh6A1 GLU 172 HG3 0.05 0.07 -0.64 -0.04 2.34 1.77 1jh6A1 THR 173 H -0.03 0.18 0.12 -0.55 8.28 8.00 1jh6A1 THR 173 HA -0.25 0.09 0.71 -0.75 4.39 4.18 1jh6A1 THR 173 HB -0.01 0.00 0.07 -0.04 4.32 4.35 1jh6A1 THR 173 HG23 -0.06 -0.01 -0.21 -0.04 1.22 0.89 1jh6A1 VAL 174 H -0.18 0.88 0.53 -0.55 8.24 8.91 1jh6A1 VAL 174 HA -0.04 0.13 0.72 -0.75 4.13 4.18 1jh6A1 VAL 174 HB -0.14 -0.05 0.12 -0.04 2.12 2.01 1jh6A1 VAL 174 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.79 1jh6A1 VAL 174 HG23 0.03 -0.00 -0.04 -0.04 0.95 0.89 1jh6A1 ALA 175 H -0.21 0.25 0.35 -0.55 8.40 8.24 1jh6A1 ALA 175 HA 0.04 0.21 0.85 -0.75 4.34 4.69 1jh6A1 ALA 175 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 1jh6A1 VAL 176 H 0.16 0.32 0.24 -0.55 8.24 8.41 1jh6A1 VAL 176 HA 0.28 0.30 1.02 -0.75 4.13 4.98 1jh6A1 VAL 176 HB 0.10 -0.03 0.04 -0.04 2.12 2.19 1jh6A1 VAL 176 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 1jh6A1 VAL 176 HG23 0.08 -0.02 -0.23 -0.04 0.95 0.75 1jh6A1 CYS 177 H 0.20 0.62 0.37 -0.55 8.50 9.14 1jh6A1 CYS 177 HA 0.03 0.13 0.84 -0.75 4.58 4.83 1jh6A1 CYS 177 HB2 -0.14 0.07 0.05 -0.04 2.97 2.91 1jh6A1 CYS 177 HB3 -0.20 -0.03 -0.22 -0.04 2.97 2.48 1jh6A1 ASN 178 H 0.00 0.14 0.17 -0.55 8.53 8.30 1jh6A1 ASN 178 HA 0.03 0.15 0.87 -0.75 4.76 5.06 1jh6A1 ASN 178 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 1jh6A1 ASN 178 HB3 0.02 0.11 0.06 -0.04 2.79 2.94 1jh6A1 ASN 178 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1jh6A1 ASN 178 HD22 0.02 0.01 0.05 -0.04 7.74 7.77 1jh6A1 LEU 179 H 0.03 0.72 0.36 -0.55 8.37 8.94 1jh6A1 LEU 179 HA -0.00 0.24 0.74 -0.75 4.35 4.58 1jh6A1 LEU 179 HB2 0.06 -0.11 -0.03 -0.04 1.64 1.52 1jh6A1 LEU 179 HB3 0.06 0.11 -0.18 -0.04 1.64 1.58 1jh6A1 LEU 179 HG 0.06 -0.13 -0.41 -0.04 1.64 1.13 1jh6A1 LEU 179 HD13 0.16 0.02 -0.36 -0.04 0.93 0.71 1jh6A1 LEU 179 HD23 0.01 0.05 -0.19 -0.04 0.89 0.72 1jh6A1 ASN 180 H 0.00 0.30 0.25 -0.55 8.53 8.53 1jh6A1 ASN 180 HA 0.01 0.10 0.61 -0.75 4.76 4.72 1jh6A1 ASN 180 HB2 -0.00 0.03 0.15 -0.04 2.88 3.02 1jh6A1 ASN 180 HB3 0.00 0.03 0.07 -0.04 2.79 2.86 1jh6A1 ASN 180 HD21 -0.02 -0.04 0.05 -0.04 7.03 6.98 1jh6A1 ASN 180 HD22 -0.01 0.05 0.07 -0.04 7.74 7.81 1jh6A1 PRO 181 HA 0.02 0.10 0.25 -0.51 4.44 4.30 1jh6A1 PRO 181 HB2 0.01 0.02 0.09 -0.04 2.28 2.36 1jh6A1 PRO 181 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1jh6A1 PRO 181 HG2 0.01 0.02 0.09 -0.04 2.03 2.10 1jh6A1 PRO 181 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 1jh6A1 PRO 181 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 1jh6A1 PRO 181 HD3 0.01 0.19 0.27 -0.04 3.65 4.08