============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 27 1.000 46.800 -1.118 -19.489 -99.200 -91.000 PHE 36 1.000 40.759 -0.296 -31.632 -99.200 -91.000 TYR 37 0.840 37.207 -8.628 -30.751 -99.200 -91.000 PHE 41 1.000 30.440 -15.419 -28.645 -99.200 -91.000 PHE 52 1.000 47.105 -10.524 -31.168 -99.200 -91.000 PHE 59 1.000 52.439 -10.431 -27.622 -99.200 -91.000 PHE 75 1.000 26.383 -7.119 -19.341 -99.200 -91.000 PHE 80 1.000 35.382 -13.675 -28.928 -99.200 -91.000 PHE 88 1.000 44.047 -11.610 -25.540 -99.200 -91.000 PHE 94 1.000 29.133 0.770 -23.111 -99.200 -91.000 TYR 102 0.840 43.314 4.360 -30.156 -99.200 -91.000 TYR 114 0.840 27.094 -3.923 -35.109 -99.200 -91.000 PHE 122 1.000 45.589 1.903 -34.105 -99.200 -91.000 TYR 132 0.840 52.656 -2.633 -36.295 -99.200 -91.000 TRP 134 1.040 47.885 -4.570 -40.540 -99.200 -91.000 TRP6 134 1.020 45.959 -5.825 -39.985 -99.200 -91.000 TYR 145 0.840 48.260 -13.034 -35.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hjpB1 MET 1 HA -0.12 0.09 0.10 -0.75 4.52 3.84 3hjpB1 MET 1 HB2 -0.05 -0.08 -0.03 -0.04 2.15 1.94 3hjpB1 MET 1 HB3 -0.05 0.04 -0.14 -0.04 2.03 1.83 3hjpB1 MET 1 HG2 -0.05 0.07 -0.03 -0.04 2.63 2.57 3hjpB1 MET 1 HG3 -0.05 -0.05 0.03 -0.04 2.56 2.45 3hjpB1 MET 1 HE3 -0.04 0.02 0.06 -0.04 2.10 2.10 3hjpB1 VAL 2 H -0.12 0.24 0.07 -0.55 8.24 7.89 3hjpB1 VAL 2 HA -0.18 0.15 0.82 -0.75 4.13 4.17 3hjpB1 VAL 2 HB -0.31 0.03 0.11 -0.04 2.12 1.91 3hjpB1 VAL 2 HG13 -0.14 -0.02 -0.18 -0.04 0.97 0.59 3hjpB1 VAL 2 HG23 -0.88 0.03 -0.07 -0.04 0.95 -0.00 3hjpB1 GLU 3 H -0.05 0.21 0.22 -0.55 8.60 8.44 3hjpB1 GLU 3 HA 0.02 0.19 0.77 -0.75 4.29 4.53 3hjpB1 GLU 3 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 3hjpB1 GLU 3 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 3hjpB1 GLU 3 HG2 -0.03 0.06 -0.53 -0.04 2.34 1.80 3hjpB1 GLU 3 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 3hjpB1 ILE 4 H 0.03 0.15 0.05 -0.55 8.25 7.93 3hjpB1 ILE 4 HA 0.07 0.12 0.07 -0.75 4.18 3.68 3hjpB1 ILE 4 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 3hjpB1 ILE 4 HG12 0.03 -0.04 0.02 -0.04 1.49 1.46 3hjpB1 ILE 4 HG13 0.02 0.02 -0.01 -0.04 1.21 1.20 3hjpB1 ILE 4 HG23 0.06 -0.00 0.06 -0.04 0.93 1.00 3hjpB1 ILE 4 HD13 0.07 0.00 -0.42 -0.04 0.88 0.48 3hjpB1 GLY 5 H 0.01 0.06 -0.39 -0.55 8.43 7.56 3hjpB1 GLY 5 HA2 0.02 0.23 0.92 -0.51 4.01 4.67 3hjpB1 GLY 5 HA3 0.01 -0.08 0.23 -0.51 4.01 3.66 3hjpB1 GLU 6 H -0.01 0.08 0.25 -0.55 8.60 8.38 3hjpB1 GLU 6 HA -0.02 0.06 0.59 -0.75 4.29 4.17 3hjpB1 GLU 6 HB2 -0.06 -0.07 0.24 -0.04 2.09 2.15 3hjpB1 GLU 6 HB3 -0.06 0.15 0.16 -0.04 1.99 2.20 3hjpB1 GLU 6 HG2 -0.03 0.02 0.06 -0.04 2.34 2.35 3hjpB1 GLU 6 HG3 -0.03 -0.15 0.07 -0.04 2.34 2.19 3hjpB1 LYS 7 H -0.03 0.05 0.21 -0.55 8.42 8.10 3hjpB1 LYS 7 HA -0.00 0.13 0.55 -0.75 4.32 4.24 3hjpB1 LYS 7 HB2 -0.03 -0.04 0.00 -0.04 1.87 1.76 3hjpB1 LYS 7 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 3hjpB1 LYS 7 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 3hjpB1 LYS 7 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.45 3hjpB1 LYS 7 HD2 0.00 0.10 -0.00 -0.04 1.69 1.75 3hjpB1 LYS 7 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3hjpB1 LYS 7 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 3hjpB1 LYS 7 HE3 -0.00 0.04 0.02 -0.04 2.99 3.00 3hjpB1 ALA 8 H 0.00 0.74 0.32 -0.55 8.40 8.92 3hjpB1 ALA 8 HA -0.14 0.10 0.50 -0.75 4.34 4.04 3hjpB1 ALA 8 HB3 0.08 -0.03 -0.06 -0.04 1.41 1.36 3hjpB1 PRO 9 HA -0.09 -0.02 0.37 -0.51 4.44 4.19 3hjpB1 PRO 9 HB2 -0.16 -0.08 -0.06 -0.04 2.28 1.94 3hjpB1 PRO 9 HB3 -0.14 0.03 -0.01 -0.04 2.02 1.86 3hjpB1 PRO 9 HG2 -0.68 0.09 -0.14 -0.04 2.03 1.25 3hjpB1 PRO 9 HG3 -0.30 0.12 0.01 -0.04 2.03 1.82 3hjpB1 PRO 9 HD2 -1.05 0.00 0.07 -0.04 3.68 2.66 3hjpB1 PRO 9 HD3 -0.43 0.22 0.21 -0.04 3.65 3.61 3hjpB1 GLU 10 H -0.01 0.06 0.19 -0.55 8.60 8.29 3hjpB1 GLU 10 HA 0.05 0.30 0.79 -0.75 4.29 4.67 3hjpB1 GLU 10 HB2 0.01 0.02 0.13 -0.04 2.09 2.22 3hjpB1 GLU 10 HB3 0.00 -0.05 0.19 -0.04 1.99 2.10 3hjpB1 GLU 10 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 3hjpB1 GLU 10 HG3 0.02 -0.03 -0.32 -0.04 2.34 1.97 3hjpB1 ILE 11 H 0.06 0.98 0.48 -0.55 8.25 9.22 3hjpB1 ILE 11 HA 0.02 0.15 0.88 -0.75 4.18 4.48 3hjpB1 ILE 11 HB 0.05 -0.02 -0.03 -0.04 1.89 1.85 3hjpB1 ILE 11 HG12 0.06 0.04 -0.29 -0.04 1.49 1.26 3hjpB1 ILE 11 HG13 0.13 0.22 -0.68 -0.04 1.21 0.85 3hjpB1 ILE 11 HG23 -0.00 -0.04 -0.19 -0.04 0.93 0.65 3hjpB1 ILE 11 HD13 0.24 -0.05 -0.14 -0.04 0.88 0.89 3hjpB1 GLU 12 H -0.01 0.20 0.08 -0.55 8.60 8.32 3hjpB1 GLU 12 HA 0.01 0.29 1.01 -0.75 4.29 4.85 3hjpB1 GLU 12 HB2 0.01 0.02 -0.11 -0.04 2.09 1.97 3hjpB1 GLU 12 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.05 3hjpB1 GLU 12 HG2 -0.00 -0.03 -0.28 -0.04 2.34 1.98 3hjpB1 GLU 12 HG3 0.01 -0.02 -0.21 -0.04 2.34 2.08 3hjpB1 LEU 13 H -0.00 0.58 0.22 -0.55 8.37 8.62 3hjpB1 LEU 13 HA -0.06 0.17 0.94 -0.75 4.35 4.65 3hjpB1 LEU 13 HB2 -0.04 0.04 -0.10 -0.04 1.64 1.49 3hjpB1 LEU 13 HB3 -0.06 0.07 -0.12 -0.04 1.64 1.50 3hjpB1 LEU 13 HG -0.05 -0.05 -0.45 -0.04 1.64 1.05 3hjpB1 LEU 13 HD13 -0.09 -0.01 -0.24 -0.04 0.93 0.55 3hjpB1 LEU 13 HD23 -0.15 0.05 -0.04 -0.04 0.89 0.71 3hjpB1 VAL 14 H 0.03 0.20 0.21 -0.55 8.24 8.13 3hjpB1 VAL 14 HA 0.03 0.29 0.67 -0.75 4.13 4.37 3hjpB1 VAL 14 HB 0.13 -0.03 0.18 -0.04 2.12 2.35 3hjpB1 VAL 14 HG13 -0.00 0.03 -0.18 -0.04 0.97 0.78 3hjpB1 VAL 14 HG23 0.07 0.01 -0.15 -0.04 0.95 0.84 3hjpB1 ASP 15 H 0.02 0.59 0.25 -0.55 8.40 8.71 3hjpB1 ASP 15 HA 0.01 0.26 0.79 -0.75 4.63 4.93 3hjpB1 ASP 15 HB2 0.02 -0.04 0.15 -0.04 2.71 2.80 3hjpB1 ASP 15 HB3 0.03 0.09 -0.01 -0.04 2.70 2.77 3hjpB1 THR 16 H 0.01 0.35 0.25 -0.55 8.28 8.33 3hjpB1 THR 16 HA -0.04 0.05 0.35 -0.75 4.39 3.99 3hjpB1 THR 16 HB 0.01 -0.04 0.15 -0.04 4.32 4.41 3hjpB1 THR 16 HG23 0.03 0.08 -0.10 -0.04 1.22 1.19 3hjpB1 ASP 17 H -0.01 -0.07 -0.76 -0.55 8.40 7.02 3hjpB1 ASP 17 HA 0.01 0.26 0.89 -0.75 4.63 5.03 3hjpB1 ASP 17 HB2 0.01 -0.07 -0.02 -0.04 2.71 2.59 3hjpB1 ASP 17 HB3 0.01 0.05 0.09 -0.04 2.70 2.81 3hjpB1 LEU 18 H -0.03 0.66 -0.01 -0.55 8.37 8.45 3hjpB1 LEU 18 HA -0.03 0.01 0.27 -0.75 4.35 3.86 3hjpB1 LEU 18 HB2 0.01 0.37 -0.06 -0.04 1.64 1.91 3hjpB1 LEU 18 HB3 0.01 -0.03 0.24 -0.04 1.64 1.83 3hjpB1 LEU 18 HG -0.03 -0.03 0.04 -0.04 1.64 1.57 3hjpB1 LEU 18 HD13 -0.24 0.01 -0.15 -0.04 0.93 0.51 3hjpB1 LEU 18 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 3hjpB1 LYS 19 H 0.01 -0.07 -0.17 -0.55 8.42 7.63 3hjpB1 LYS 19 HA 0.01 0.17 0.67 -0.75 4.32 4.42 3hjpB1 LYS 19 HB2 0.01 -0.13 0.03 -0.04 1.87 1.75 3hjpB1 LYS 19 HB3 0.01 0.14 -0.02 -0.04 1.79 1.88 3hjpB1 LYS 19 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 3hjpB1 LYS 19 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.21 3hjpB1 LYS 19 HD2 0.01 0.03 -0.04 -0.04 1.69 1.65 3hjpB1 LYS 19 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 3hjpB1 LYS 19 HE2 0.00 0.04 -0.03 -0.04 2.99 2.97 3hjpB1 LYS 19 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3hjpB1 LYS 20 H 0.01 0.15 0.14 -0.55 8.42 8.17 3hjpB1 LYS 20 HA 0.02 0.07 0.37 -0.75 4.32 4.03 3hjpB1 LYS 20 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 3hjpB1 LYS 20 HB3 0.01 -0.00 -0.10 -0.04 1.79 1.67 3hjpB1 LYS 20 HG2 0.03 -0.01 -0.09 -0.04 1.46 1.34 3hjpB1 LYS 20 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 3hjpB1 LYS 20 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3hjpB1 LYS 20 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.56 3hjpB1 LYS 20 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3hjpB1 LYS 20 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 3hjpB1 VAL 21 H 0.03 0.62 0.24 -0.55 8.24 8.58 3hjpB1 VAL 21 HA 0.05 0.14 0.84 -0.75 4.13 4.41 3hjpB1 VAL 21 HB 0.06 0.01 0.08 -0.04 2.12 2.23 3hjpB1 VAL 21 HG13 0.24 -0.00 -0.24 -0.04 0.97 0.93 3hjpB1 VAL 21 HG23 0.06 0.02 -0.23 -0.04 0.95 0.76 3hjpB1 LYS 22 H 0.04 0.19 0.05 -0.55 8.42 8.14 3hjpB1 LYS 22 HA 0.06 0.27 0.95 -0.75 4.32 4.84 3hjpB1 LYS 22 HB2 0.01 -0.08 0.14 -0.04 1.87 1.90 3hjpB1 LYS 22 HB3 0.03 0.04 -0.06 -0.04 1.79 1.76 3hjpB1 LYS 22 HG2 0.02 0.01 -0.14 -0.04 1.46 1.30 3hjpB1 LYS 22 HG3 0.01 -0.01 -0.11 -0.04 1.46 1.31 3hjpB1 LYS 22 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 3hjpB1 LYS 22 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 3hjpB1 LYS 22 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 3hjpB1 LYS 22 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 3hjpB1 ILE 23 H 0.07 0.83 0.38 -0.55 8.25 8.98 3hjpB1 ILE 23 HA 0.21 0.15 0.79 -0.75 4.18 4.58 3hjpB1 ILE 23 HB 0.01 -0.01 0.05 -0.04 1.89 1.91 3hjpB1 ILE 23 HG12 0.05 0.06 -0.36 -0.04 1.49 1.20 3hjpB1 ILE 23 HG13 0.06 0.04 -0.29 -0.04 1.21 0.98 3hjpB1 ILE 23 HG23 -0.07 0.03 -0.15 -0.04 0.93 0.70 3hjpB1 ILE 23 HD13 -0.15 -0.02 -0.18 -0.04 0.88 0.49 3hjpB1 PRO 24 HA 0.16 0.06 0.30 -0.51 4.44 4.44 3hjpB1 PRO 24 HB2 0.09 0.07 -0.05 -0.04 2.28 2.34 3hjpB1 PRO 24 HB3 0.07 0.02 -0.02 -0.04 2.02 2.05 3hjpB1 PRO 24 HG2 0.06 -0.01 -0.04 -0.04 2.03 2.00 3hjpB1 PRO 24 HG3 0.05 0.13 0.07 -0.04 2.03 2.23 3hjpB1 PRO 24 HD2 0.05 -0.01 0.26 -0.04 3.68 3.94 3hjpB1 PRO 24 HD3 0.08 0.27 -0.24 -0.04 3.65 3.71 3hjpB1 SER 25 H 0.08 0.14 -0.22 -0.55 8.46 7.91 3hjpB1 SER 25 HA 0.05 0.07 0.29 -0.75 4.49 4.15 3hjpB1 SER 25 HB2 0.01 0.03 -0.04 -0.04 3.95 3.91 3hjpB1 SER 25 HB3 0.03 0.03 0.02 -0.04 3.93 3.97 3hjpB1 ASP 26 H 0.02 0.29 -0.04 -0.55 8.40 8.13 3hjpB1 ASP 26 HA -0.17 0.00 0.35 -0.75 4.63 4.05 3hjpB1 ASP 26 HB2 -0.33 0.15 0.05 -0.04 2.71 2.55 3hjpB1 ASP 26 HB3 -0.58 -0.00 0.16 -0.04 2.70 2.23 3hjpB1 PHE 27 H 0.15 0.57 -0.79 -0.55 8.34 7.72 3hjpB1 PHE 27 HA -0.00 0.18 0.91 -0.75 4.62 4.95 3hjpB1 PHE 27 HB2 -0.00 0.02 0.03 -0.04 3.15 3.16 3hjpB1 PHE 27 HB3 -0.01 0.01 0.07 -0.04 3.06 3.09 3hjpB1 PHE 27 HD2 -0.01 0.05 -0.17 -0.04 7.28 7.11 3hjpB1 PHE 27 HE2 -0.02 -0.06 -0.23 -0.04 7.38 7.03 3hjpB1 PHE 27 HZ -0.02 -0.09 -0.16 -0.04 7.32 7.02 3hjpB1 LYS 28 H 0.02 0.26 0.08 -0.55 8.42 8.23 3hjpB1 LYS 28 HA 0.06 0.06 0.47 -0.75 4.32 4.16 3hjpB1 LYS 28 HB2 0.02 0.09 0.19 -0.04 1.87 2.13 3hjpB1 LYS 28 HB3 0.01 -0.05 0.04 -0.04 1.79 1.76 3hjpB1 LYS 28 HG2 0.02 0.00 0.05 -0.04 1.46 1.49 3hjpB1 LYS 28 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 3hjpB1 LYS 28 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 3hjpB1 LYS 28 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3hjpB1 LYS 28 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3hjpB1 LYS 28 HE3 0.02 0.14 0.08 -0.04 2.99 3.19 3hjpB1 GLY 29 H 0.04 0.62 0.34 -0.55 8.43 8.88 3hjpB1 GLY 29 HA2 0.03 -0.05 0.46 -0.51 4.01 3.94 3hjpB1 GLY 29 HA3 0.03 0.06 0.56 -0.51 4.01 4.15 3hjpB1 LYS 30 H 0.08 0.41 -0.51 -0.55 8.42 7.84 3hjpB1 LYS 30 HA 0.05 0.25 1.13 -0.75 4.32 5.00 3hjpB1 LYS 30 HB2 0.08 0.09 0.00 -0.04 1.87 2.00 3hjpB1 LYS 30 HB3 0.06 -0.03 -0.02 -0.04 1.79 1.76 3hjpB1 LYS 30 HG2 0.12 0.12 -0.17 -0.04 1.46 1.49 3hjpB1 LYS 30 HG3 0.20 -0.07 -0.12 -0.04 1.46 1.43 3hjpB1 LYS 30 HD2 0.05 -0.00 -0.08 -0.04 1.69 1.62 3hjpB1 LYS 30 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.65 3hjpB1 LYS 30 HE2 0.14 -0.07 -0.12 -0.04 2.99 2.89 3hjpB1 LYS 30 HE3 0.08 0.08 -0.14 -0.04 2.99 2.96 3hjpB1 VAL 31 H 0.04 0.42 0.29 -0.55 8.24 8.44 3hjpB1 VAL 31 HA 0.03 0.14 0.55 -0.75 4.13 4.09 3hjpB1 VAL 31 HB 0.04 0.00 0.14 -0.04 2.12 2.27 3hjpB1 VAL 31 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3hjpB1 VAL 31 HG23 0.04 0.02 -0.00 -0.04 0.95 0.96 3hjpB1 VAL 32 H -0.01 0.47 0.33 -0.55 8.24 8.48 3hjpB1 VAL 32 HA -0.15 0.29 1.11 -0.75 4.13 4.62 3hjpB1 VAL 32 HB -0.20 0.09 -0.06 -0.04 2.12 1.91 3hjpB1 VAL 32 HG13 -0.06 -0.01 0.04 -0.04 0.97 0.89 3hjpB1 VAL 32 HG23 -0.40 -0.01 -0.16 -0.04 0.95 0.34 3hjpB1 VAL 33 H -0.28 0.60 0.27 -0.55 8.24 8.28 3hjpB1 VAL 33 HA -0.09 0.28 1.10 -0.75 4.13 4.67 3hjpB1 VAL 33 HB -0.51 -0.07 0.06 -0.04 2.12 1.56 3hjpB1 VAL 33 HG13 -0.29 -0.02 -0.28 -0.04 0.97 0.34 3hjpB1 VAL 33 HG23 -0.16 0.01 -0.27 -0.04 0.95 0.49 3hjpB1 LEU 34 H -0.01 0.76 0.29 -0.55 8.37 8.86 3hjpB1 LEU 34 HA -0.26 0.27 0.88 -0.75 4.35 4.48 3hjpB1 LEU 34 HB2 0.10 -0.01 0.19 -0.04 1.64 1.88 3hjpB1 LEU 34 HB3 -0.33 -0.04 -0.07 -0.04 1.64 1.16 3hjpB1 LEU 34 HG -0.18 -0.02 -0.19 -0.04 1.64 1.20 3hjpB1 LEU 34 HD13 -0.16 0.00 -0.12 -0.04 0.93 0.60 3hjpB1 LEU 34 HD23 -0.36 0.00 -0.14 -0.04 0.89 0.35 3hjpB1 ALA 35 H -0.24 0.79 0.30 -0.55 8.40 8.70 3hjpB1 ALA 35 HA 0.09 0.26 1.06 -0.75 4.34 5.00 3hjpB1 ALA 35 HB3 -0.16 -0.02 -0.02 -0.04 1.41 1.17 3hjpB1 PHE 36 H 0.41 0.59 0.23 -0.55 8.34 9.02 3hjpB1 PHE 36 HA 0.03 0.17 0.74 -0.75 4.62 4.80 3hjpB1 PHE 36 HB2 0.10 0.02 0.18 -0.04 3.15 3.41 3hjpB1 PHE 36 HB3 0.03 -0.02 -0.11 -0.04 3.06 2.91 3hjpB1 PHE 36 HD2 0.08 0.03 -0.17 -0.04 7.28 7.18 3hjpB1 PHE 36 HE2 -0.22 -0.08 -0.24 -0.04 7.38 6.80 3hjpB1 PHE 36 HZ -0.78 0.02 -0.22 -0.04 7.32 6.29 3hjpB1 TYR 37 H -0.07 0.69 0.37 -0.55 8.29 8.72 3hjpB1 TYR 37 HA 0.17 0.16 0.71 -0.75 4.56 4.85 3hjpB1 TYR 37 HB2 0.14 -0.06 0.01 -0.04 3.06 3.11 3hjpB1 TYR 37 HB3 0.18 0.07 -0.21 -0.04 2.98 2.98 3hjpB1 TYR 37 HD2 0.07 0.07 -0.30 -0.04 7.15 6.94 3hjpB1 TYR 37 HE2 -0.08 -0.07 -0.33 -0.04 6.85 6.33 3hjpB1 PRO 38 HA 0.06 0.06 0.54 -0.51 4.44 4.58 3hjpB1 PRO 38 HB2 0.13 -0.12 0.18 -0.04 2.28 2.43 3hjpB1 PRO 38 HB3 0.10 0.04 0.07 -0.04 2.02 2.19 3hjpB1 PRO 38 HG2 0.12 0.02 0.16 -0.04 2.03 2.29 3hjpB1 PRO 38 HG3 0.09 0.27 0.17 -0.04 2.03 2.52 3hjpB1 PRO 38 HD2 0.24 0.06 0.19 -0.04 3.68 4.13 3hjpB1 PRO 38 HD3 0.21 0.16 0.14 -0.04 3.65 4.13 3hjpB1 ALA 39 H 0.19 0.18 0.01 -0.55 8.40 8.23 3hjpB1 ALA 39 HA 0.07 0.09 0.79 -0.75 4.34 4.54 3hjpB1 ALA 39 HB3 0.09 0.04 -0.10 -0.04 1.41 1.40 3hjpB1 ALA 40 H -0.01 0.09 0.05 -0.55 8.40 7.98 3hjpB1 ALA 40 HA -1.08 0.05 0.41 -0.75 4.34 2.97 3hjpB1 ALA 40 HB3 -0.77 0.01 -0.02 -0.04 1.41 0.59 3hjpB1 PHE 41 H -1.20 0.12 0.10 -0.55 8.34 6.81 3hjpB1 PHE 41 HA 0.13 0.04 0.29 -0.75 4.62 4.32 3hjpB1 PHE 41 HB2 -0.04 0.25 0.06 -0.04 3.15 3.38 3hjpB1 PHE 41 HB3 0.03 -0.01 0.18 -0.04 3.06 3.22 3hjpB1 PHE 41 HD2 0.07 0.02 -0.15 -0.04 7.28 7.18 3hjpB1 PHE 41 HE2 0.13 0.03 -0.06 -0.04 7.38 7.44 3hjpB1 PHE 41 HZ 0.16 -0.03 -0.28 -0.04 7.32 7.13 3hjpB1 THR 42 H 0.06 0.16 0.03 -0.55 8.28 7.99 3hjpB1 THR 42 HA 0.10 0.21 0.75 -0.75 4.39 4.69 3hjpB1 THR 42 HB 0.08 -0.05 0.04 -0.04 4.32 4.35 3hjpB1 THR 42 HG23 0.07 0.05 -0.37 -0.04 1.22 0.93 3hjpB1 SER 43 H 0.08 0.22 0.11 -0.55 8.46 8.32 3hjpB1 SER 43 HA 0.08 0.10 0.35 -0.75 4.49 4.27 3hjpB1 SER 43 HB2 0.06 -0.10 0.19 -0.04 3.95 4.07 3hjpB1 SER 43 HB3 0.05 0.08 0.07 -0.04 3.93 4.09 3hjpB1 VAL 44 H 0.08 0.14 0.00 -0.55 8.24 7.91 3hjpB1 VAL 44 HA 0.08 0.07 0.38 -0.75 4.13 3.90 3hjpB1 VAL 44 HB 0.11 0.00 0.11 -0.04 2.12 2.30 3hjpB1 VAL 44 HG13 0.12 0.04 -0.12 -0.04 0.97 0.97 3hjpB1 VAL 44 HG23 0.08 -0.01 0.13 -0.04 0.95 1.11 3hjpB1 SER 45 H 0.11 0.08 -0.21 -0.55 8.46 7.90 3hjpB1 SER 45 HA 0.12 0.07 0.41 -0.75 4.49 4.34 3hjpB1 SER 45 HB2 0.08 0.05 0.11 -0.04 3.95 4.14 3hjpB1 SER 45 HB3 -0.06 -0.03 -0.07 -0.04 3.93 3.74 3hjpB1 THR 46 H 0.13 0.66 -0.11 -0.55 8.28 8.41 3hjpB1 THR 46 HA 0.16 0.00 0.40 -0.75 4.39 4.20 3hjpB1 THR 46 HB 0.09 0.16 0.15 -0.04 4.32 4.68 3hjpB1 THR 46 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 3hjpB1 LYS 47 H 0.07 0.57 -0.03 -0.55 8.42 8.48 3hjpB1 LYS 47 HA -0.00 0.02 0.41 -0.75 4.32 4.00 3hjpB1 LYS 47 HB2 0.04 0.05 0.12 -0.04 1.87 2.04 3hjpB1 LYS 47 HB3 0.06 0.07 0.18 -0.04 1.79 2.05 3hjpB1 LYS 47 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.31 3hjpB1 LYS 47 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 3hjpB1 LYS 47 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 3hjpB1 LYS 47 HD3 0.03 0.01 -0.00 -0.04 1.68 1.67 3hjpB1 LYS 47 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 3hjpB1 LYS 47 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 3hjpB1 GLU 48 H 0.09 0.72 0.02 -0.55 8.60 8.88 3hjpB1 GLU 48 HA 0.11 -0.03 0.34 -0.75 4.29 3.96 3hjpB1 GLU 48 HB2 0.17 0.01 0.09 -0.04 2.09 2.32 3hjpB1 GLU 48 HB3 0.15 0.05 0.14 -0.04 1.99 2.30 3hjpB1 GLU 48 HG2 0.38 0.01 -0.40 -0.04 2.34 2.29 3hjpB1 GLU 48 HG3 0.19 -0.07 -0.03 -0.04 2.34 2.39 3hjpB1 MET 49 H 0.09 0.60 -0.16 -0.55 8.47 8.46 3hjpB1 MET 49 HA 0.45 -0.00 0.44 -0.75 4.52 4.66 3hjpB1 MET 49 HB2 -0.05 0.10 0.11 -0.04 2.15 2.27 3hjpB1 MET 49 HB3 0.10 -0.04 0.01 -0.04 2.03 2.05 3hjpB1 MET 49 HG2 -0.04 0.23 0.09 -0.04 2.63 2.86 3hjpB1 MET 49 HG3 -0.13 -0.08 -0.05 -0.04 2.56 2.26 3hjpB1 MET 49 HE3 0.34 0.01 -0.23 -0.04 2.10 2.18 3hjpB1 SER 50 H 0.01 0.64 -0.10 -0.55 8.46 8.46 3hjpB1 SER 50 HA -0.01 0.06 0.47 -0.75 4.49 4.26 3hjpB1 SER 50 HB2 -0.04 0.12 0.24 -0.04 3.95 4.23 3hjpB1 SER 50 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.81 3hjpB1 THR 51 H -0.10 0.62 -0.18 -0.55 8.28 8.07 3hjpB1 THR 51 HA -0.21 -0.01 0.39 -0.75 4.39 3.81 3hjpB1 THR 51 HB -0.66 0.17 0.12 -0.04 4.32 3.91 3hjpB1 THR 51 HG23 -1.10 -0.04 -0.07 -0.04 1.22 -0.03 3hjpB1 PHE 52 H 0.01 0.43 -0.19 -0.55 8.34 8.04 3hjpB1 PHE 52 HA 0.10 -0.00 0.42 -0.75 4.62 4.39 3hjpB1 PHE 52 HB2 -0.10 0.12 0.12 -0.04 3.15 3.25 3hjpB1 PHE 52 HB3 -0.52 -0.04 -0.06 -0.04 3.06 2.40 3hjpB1 PHE 52 HD2 0.05 0.00 -0.09 -0.04 7.28 7.20 3hjpB1 PHE 52 HE2 0.09 -0.03 -0.13 -0.04 7.38 7.27 3hjpB1 PHE 52 HZ -0.07 -0.05 -0.14 -0.04 7.32 7.02 3hjpB1 ARG 53 H 0.35 0.56 -0.15 -0.55 8.46 8.67 3hjpB1 ARG 53 HA 0.41 -0.08 0.45 -0.75 4.34 4.36 3hjpB1 ARG 53 HB2 0.10 -0.06 0.18 -0.04 1.90 2.08 3hjpB1 ARG 53 HB3 0.08 0.19 0.30 -0.04 1.80 2.33 3hjpB1 ARG 53 HG2 0.04 -0.08 -0.23 -0.04 1.67 1.37 3hjpB1 ARG 53 HG3 -0.01 -0.08 0.20 -0.04 1.67 1.74 3hjpB1 ARG 53 HD2 -0.04 0.05 0.10 -0.04 3.22 3.29 3hjpB1 ARG 53 HD3 -0.07 0.13 -0.03 -0.04 3.22 3.21 3hjpB1 ASP 54 H 0.06 0.63 -0.05 -0.55 8.40 8.48 3hjpB1 ASP 54 HA 0.03 0.03 0.42 -0.75 4.63 4.35 3hjpB1 ASP 54 HB2 -0.05 0.10 0.16 -0.04 2.71 2.88 3hjpB1 ASP 54 HB3 -0.03 -0.08 0.03 -0.04 2.70 2.58 3hjpB1 SER 55 H 0.08 0.47 -0.24 -0.55 8.46 8.22 3hjpB1 SER 55 HA -0.01 0.04 0.62 -0.75 4.49 4.40 3hjpB1 SER 55 HB2 -0.15 -0.11 0.16 -0.04 3.95 3.81 3hjpB1 SER 55 HB3 -0.05 -0.02 0.08 -0.04 3.93 3.90 3hjpB1 MET 56 H 0.15 0.53 -0.73 -0.55 8.47 7.87 3hjpB1 MET 56 HA 0.32 0.01 0.34 -0.75 4.52 4.44 3hjpB1 MET 56 HB2 0.21 0.09 0.23 -0.04 2.15 2.63 3hjpB1 MET 56 HB3 0.11 0.03 0.16 -0.04 2.03 2.29 3hjpB1 MET 56 HG2 0.09 -0.02 -0.08 -0.04 2.63 2.58 3hjpB1 MET 56 HG3 0.14 -0.07 -0.07 -0.04 2.56 2.51 3hjpB1 MET 56 HE3 0.10 0.01 -0.00 -0.04 2.10 2.16 3hjpB1 ALA 57 H 0.06 0.22 -0.18 -0.55 8.40 7.94 3hjpB1 ALA 57 HA 0.05 0.07 0.45 -0.75 4.34 4.16 3hjpB1 ALA 57 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3hjpB1 LYS 58 H -0.05 0.15 -0.09 -0.55 8.42 7.88 3hjpB1 LYS 58 HA -0.09 0.01 0.36 -0.75 4.32 3.84 3hjpB1 LYS 58 HB2 -0.16 -0.05 0.13 -0.04 1.87 1.75 3hjpB1 LYS 58 HB3 -0.37 0.18 0.12 -0.04 1.79 1.68 3hjpB1 LYS 58 HG2 -0.31 -0.04 -0.03 -0.04 1.46 1.04 3hjpB1 LYS 58 HG3 -0.33 0.03 -0.18 -0.04 1.46 0.94 3hjpB1 LYS 58 HD2 -0.11 0.00 0.07 -0.04 1.69 1.61 3hjpB1 LYS 58 HD3 -0.12 -0.02 0.02 -0.04 1.68 1.52 3hjpB1 LYS 58 HE2 -0.13 -0.04 -0.04 -0.04 2.99 2.74 3hjpB1 LYS 58 HE3 -0.11 0.03 -0.03 -0.04 2.99 2.83 3hjpB1 PHE 59 H -0.01 0.37 -0.38 -0.55 8.34 7.77 3hjpB1 PHE 59 HA -0.00 0.00 0.39 -0.75 4.62 4.25 3hjpB1 PHE 59 HB2 0.01 0.14 0.12 -0.04 3.15 3.38 3hjpB1 PHE 59 HB3 -0.01 0.19 -0.03 -0.04 3.06 3.17 3hjpB1 PHE 59 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 3hjpB1 PHE 59 HE2 0.11 -0.02 -0.14 -0.04 7.38 7.28 3hjpB1 PHE 59 HZ 0.17 -0.07 -0.13 -0.04 7.32 7.25 3hjpB1 ASN 60 H 0.13 0.43 0.01 -0.55 8.53 8.55 3hjpB1 ASN 60 HA 0.09 0.01 0.43 -0.75 4.76 4.54 3hjpB1 ASN 60 HB2 0.05 0.06 0.21 -0.04 2.88 3.16 3hjpB1 ASN 60 HB3 0.05 -0.06 0.06 -0.04 2.79 2.79 3hjpB1 ASN 60 HD21 0.08 -0.07 -0.13 -0.04 7.03 6.87 3hjpB1 ASN 60 HD22 0.06 -0.11 -0.02 -0.04 7.74 7.62 3hjpB1 GLU 61 H 0.03 0.54 -0.18 -0.55 8.60 8.43 3hjpB1 GLU 61 HA 0.01 -0.03 0.36 -0.75 4.29 3.87 3hjpB1 GLU 61 HB2 -0.02 0.29 0.17 -0.04 2.09 2.49 3hjpB1 GLU 61 HB3 -0.01 -0.05 -0.02 -0.04 1.99 1.87 3hjpB1 GLU 61 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 3hjpB1 GLU 61 HG3 -0.01 0.12 -0.03 -0.04 2.34 2.38 3hjpB1 VAL 62 H 0.03 0.30 -0.22 -0.55 8.24 7.80 3hjpB1 VAL 62 HA 0.02 0.10 0.58 -0.75 4.13 4.08 3hjpB1 VAL 62 HB 0.03 0.03 0.12 -0.04 2.12 2.26 3hjpB1 VAL 62 HG13 -0.01 -0.03 -0.02 -0.04 0.97 0.87 3hjpB1 VAL 62 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 3hjpB1 ASN 63 H 0.05 0.50 -0.58 -0.55 8.53 7.95 3hjpB1 ASN 63 HA 0.05 -0.01 0.35 -0.75 4.76 4.40 3hjpB1 ASN 63 HB2 0.03 -0.01 0.02 -0.04 2.88 2.88 3hjpB1 ASN 63 HB3 0.04 0.12 0.05 -0.04 2.79 2.96 3hjpB1 ASN 63 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 3hjpB1 ASN 63 HD22 0.04 0.02 0.04 -0.04 7.74 7.80 3hjpB1 ALA 64 H 0.10 0.42 -0.05 -0.55 8.40 8.33 3hjpB1 ALA 64 HA 0.04 0.32 0.91 -0.75 4.34 4.86 3hjpB1 ALA 64 HB3 0.14 -0.02 -0.12 -0.04 1.41 1.37 3hjpB1 VAL 65 H -0.04 0.61 0.24 -0.55 8.24 8.49 3hjpB1 VAL 65 HA -0.07 0.15 1.00 -0.75 4.13 4.45 3hjpB1 VAL 65 HB 0.08 0.03 -0.08 -0.04 2.12 2.11 3hjpB1 VAL 65 HG13 -0.00 0.02 -0.00 -0.04 0.97 0.94 3hjpB1 VAL 65 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 3hjpB1 VAL 66 H -0.28 0.17 0.15 -0.55 8.24 7.73 3hjpB1 VAL 66 HA -0.51 0.16 0.89 -0.75 4.13 3.91 3hjpB1 VAL 66 HB -0.77 -0.03 0.10 -0.04 2.12 1.38 3hjpB1 VAL 66 HG13 -1.21 -0.01 -0.25 -0.04 0.97 -0.55 3hjpB1 VAL 66 HG23 -1.15 0.01 -0.11 -0.04 0.95 -0.35 3hjpB1 ILE 67 H -0.38 0.88 0.38 -0.55 8.25 8.57 3hjpB1 ILE 67 HA -0.06 0.29 1.01 -0.75 4.18 4.66 3hjpB1 ILE 67 HB -0.30 -0.03 0.01 -0.04 1.89 1.53 3hjpB1 ILE 67 HG12 -0.15 -0.02 -0.18 -0.04 1.49 1.10 3hjpB1 ILE 67 HG13 -0.32 -0.02 -0.60 -0.04 1.21 0.23 3hjpB1 ILE 67 HG23 -0.15 -0.02 -0.29 -0.04 0.93 0.44 3hjpB1 ILE 67 HD13 -0.75 -0.00 -0.19 -0.04 0.88 -0.10 3hjpB1 GLY 68 H 0.13 0.60 0.30 -0.55 8.43 8.92 3hjpB1 GLY 68 HA2 0.01 0.27 0.88 -0.51 4.01 4.66 3hjpB1 GLY 68 HA3 0.27 -0.02 0.35 -0.51 4.01 4.11 3hjpB1 ILE 69 H -0.03 0.71 0.31 -0.55 8.25 8.69 3hjpB1 ILE 69 HA -0.14 0.27 0.99 -0.75 4.18 4.54 3hjpB1 ILE 69 HB -1.02 -0.03 -0.07 -0.04 1.89 0.73 3hjpB1 ILE 69 HG12 -0.29 0.05 -0.31 -0.04 1.49 0.89 3hjpB1 ILE 69 HG13 -0.45 0.02 -0.67 -0.04 1.21 0.07 3hjpB1 ILE 69 HG23 -0.24 -0.01 -0.17 -0.04 0.93 0.46 3hjpB1 ILE 69 HD13 -0.76 -0.01 -0.21 -0.04 0.88 -0.15 3hjpB1 SER 70 H -0.18 0.53 0.32 -0.55 8.46 8.58 3hjpB1 SER 70 HA -0.31 0.25 0.75 -0.75 4.49 4.43 3hjpB1 SER 70 HB2 -0.67 0.19 0.03 -0.04 3.95 3.46 3hjpB1 SER 70 HB3 -1.82 0.01 -0.24 -0.04 3.93 1.83 3hjpB1 VAL 71 H -0.09 0.28 0.22 -0.55 8.24 8.10 3hjpB1 VAL 71 HA -0.00 0.03 0.40 -0.75 4.13 3.80 3hjpB1 VAL 71 HB -0.04 0.07 0.19 -0.04 2.12 2.31 3hjpB1 VAL 71 HG13 -0.06 -0.00 0.07 -0.04 0.97 0.94 3hjpB1 VAL 71 HG23 -0.08 0.08 0.04 -0.04 0.95 0.94 3hjpB1 ASP 72 H -0.03 -0.07 -0.56 -0.55 8.40 7.18 3hjpB1 ASP 72 HA 0.12 0.13 0.42 -0.75 4.63 4.54 3hjpB1 ASP 72 HB2 0.03 -0.02 -0.07 -0.04 2.71 2.60 3hjpB1 ASP 72 HB3 0.09 0.05 -0.01 -0.04 2.70 2.78 3hjpB1 PRO 73 HA 0.05 0.18 0.53 -0.51 4.44 4.69 3hjpB1 PRO 73 HB2 0.18 -0.19 0.03 -0.04 2.28 2.26 3hjpB1 PRO 73 HB3 0.09 0.11 0.14 -0.04 2.02 2.32 3hjpB1 PRO 73 HG2 0.12 0.05 0.10 -0.04 2.03 2.26 3hjpB1 PRO 73 HG3 0.10 0.15 0.11 -0.04 2.03 2.36 3hjpB1 PRO 73 HD2 0.13 -0.01 0.19 -0.04 3.68 3.94 3hjpB1 PRO 73 HD3 0.12 0.18 0.24 -0.04 3.65 4.16 3hjpB1 PRO 74 HA -0.07 0.09 0.28 -0.51 4.44 4.23 3hjpB1 PRO 74 HB2 -0.83 0.04 0.02 -0.04 2.28 1.47 3hjpB1 PRO 74 HB3 -0.23 0.16 -0.03 -0.04 2.02 1.87 3hjpB1 PRO 74 HG2 -0.39 0.09 0.10 -0.04 2.03 1.78 3hjpB1 PRO 74 HG3 -0.06 0.08 0.13 -0.04 2.03 2.14 3hjpB1 PRO 74 HD2 -0.47 0.07 0.19 -0.04 3.68 3.44 3hjpB1 PRO 74 HD3 -0.16 0.16 0.28 -0.04 3.65 3.90 3hjpB1 PHE 75 H -0.68 0.15 -0.12 -0.55 8.34 7.14 3hjpB1 PHE 75 HA 0.05 0.15 0.40 -0.75 4.62 4.47 3hjpB1 PHE 75 HB2 0.03 -0.00 0.02 -0.04 3.15 3.15 3hjpB1 PHE 75 HB3 0.03 0.07 0.06 -0.04 3.06 3.17 3hjpB1 PHE 75 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 3hjpB1 PHE 75 HE2 -0.04 0.04 0.01 -0.04 7.38 7.35 3hjpB1 PHE 75 HZ -0.04 0.04 0.01 -0.04 7.32 7.29 3hjpB1 SER 76 H 0.20 0.16 -0.31 -0.55 8.46 7.95 3hjpB1 SER 76 HA 0.28 0.11 0.52 -0.75 4.49 4.64 3hjpB1 SER 76 HB2 0.18 0.08 0.07 -0.04 3.95 4.23 3hjpB1 SER 76 HB3 0.32 0.00 -0.02 -0.04 3.93 4.19 3hjpB1 ASN 77 H 0.12 0.56 -0.14 -0.55 8.53 8.53 3hjpB1 ASN 77 HA 0.19 -0.02 0.37 -0.75 4.76 4.55 3hjpB1 ASN 77 HB2 0.08 0.12 -0.06 -0.04 2.88 2.97 3hjpB1 ASN 77 HB3 0.11 0.02 -0.16 -0.04 2.79 2.72 3hjpB1 ASN 77 HD21 0.05 -0.10 -0.17 -0.04 7.03 6.77 3hjpB1 ASN 77 HD22 0.07 0.07 -0.39 -0.04 7.74 7.44 3hjpB1 LYS 78 H 0.10 0.57 -0.26 -0.55 8.42 8.27 3hjpB1 LYS 78 HA 0.04 0.01 0.50 -0.75 4.32 4.12 3hjpB1 LYS 78 HB2 0.04 0.14 0.21 -0.04 1.87 2.21 3hjpB1 LYS 78 HB3 0.11 0.09 0.21 -0.04 1.79 2.15 3hjpB1 LYS 78 HG2 0.07 -0.05 -0.23 -0.04 1.46 1.21 3hjpB1 LYS 78 HG3 0.03 -0.06 0.03 -0.04 1.46 1.43 3hjpB1 LYS 78 HD2 0.05 0.27 0.11 -0.04 1.69 2.09 3hjpB1 LYS 78 HD3 0.10 -0.05 0.03 -0.04 1.68 1.71 3hjpB1 LYS 78 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.94 3hjpB1 LYS 78 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.93 3hjpB1 ALA 79 H 0.19 0.45 -0.07 -0.55 8.40 8.43 3hjpB1 ALA 79 HA 0.14 0.02 0.39 -0.75 4.34 4.14 3hjpB1 ALA 79 HB3 0.30 0.03 0.13 -0.04 1.41 1.83 3hjpB1 PHE 80 H 0.24 0.50 -0.39 -0.55 8.34 8.14 3hjpB1 PHE 80 HA -0.47 -0.00 0.38 -0.75 4.62 3.77 3hjpB1 PHE 80 HB2 -0.79 0.01 0.04 -0.04 3.15 2.36 3hjpB1 PHE 80 HB3 -0.19 0.12 0.14 -0.04 3.06 3.08 3hjpB1 PHE 80 HD2 -0.63 0.07 -0.03 -0.04 7.28 6.66 3hjpB1 PHE 80 HE2 -0.39 0.03 -0.04 -0.04 7.38 6.94 3hjpB1 PHE 80 HZ -0.27 0.07 -0.26 -0.04 7.32 6.82 3hjpB1 LYS 81 H 0.01 0.56 -0.17 -0.55 8.42 8.26 3hjpB1 LYS 81 HA -0.39 -0.02 0.39 -0.75 4.32 3.54 3hjpB1 LYS 81 HB2 -0.07 0.02 0.15 -0.04 1.87 1.94 3hjpB1 LYS 81 HB3 -0.06 0.09 0.22 -0.04 1.79 2.00 3hjpB1 LYS 81 HG2 -0.19 0.08 -0.12 -0.04 1.46 1.19 3hjpB1 LYS 81 HG3 -0.26 -0.05 -0.03 -0.04 1.46 1.08 3hjpB1 LYS 81 HD2 -0.07 -0.15 -0.00 -0.04 1.69 1.43 3hjpB1 LYS 81 HD3 -0.07 -0.02 -0.03 -0.04 1.68 1.52 3hjpB1 LYS 81 HE2 -0.14 0.32 -0.05 -0.04 2.99 3.08 3hjpB1 LYS 81 HE3 -0.18 0.19 -0.20 -0.04 2.99 2.76 3hjpB1 GLU 82 H -0.04 0.54 -0.07 -0.55 8.60 8.48 3hjpB1 GLU 82 HA -0.08 0.08 0.51 -0.75 4.29 4.06 3hjpB1 GLU 82 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 3hjpB1 GLU 82 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.95 3hjpB1 GLU 82 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 3hjpB1 GLU 82 HG3 -0.00 0.23 0.09 -0.04 2.34 2.62 3hjpB1 GLN 83 H -0.01 0.50 -0.05 -0.55 8.47 8.37 3hjpB1 GLN 83 HA 0.00 0.02 0.37 -0.75 4.36 4.00 3hjpB1 GLN 83 HB2 0.08 0.11 0.12 -0.04 2.15 2.42 3hjpB1 GLN 83 HB3 0.08 -0.06 0.05 -0.04 2.02 2.05 3hjpB1 GLN 83 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 3hjpB1 GLN 83 HG3 0.12 0.05 0.12 -0.04 2.39 2.63 3hjpB1 GLN 83 HE21 0.15 -0.05 -0.03 -0.04 6.97 7.00 3hjpB1 GLN 83 HE22 0.17 -0.00 0.02 -0.04 7.69 7.83 3hjpB1 ASN 84 H -0.20 0.26 -0.66 -0.55 8.53 7.37 3hjpB1 ASN 84 HA -0.10 0.18 0.91 -0.75 4.76 4.99 3hjpB1 ASN 84 HB2 -0.41 0.06 0.03 -0.04 2.88 2.52 3hjpB1 ASN 84 HB3 -0.21 -0.04 0.13 -0.04 2.79 2.63 3hjpB1 ASN 84 HD21 -0.11 -0.12 -0.08 -0.04 7.03 6.68 3hjpB1 ASN 84 HD22 -0.44 0.39 -0.01 -0.04 7.74 7.64 3hjpB1 LYS 85 H -0.10 0.59 -0.20 -0.55 8.42 8.16 3hjpB1 LYS 85 HA -0.09 0.03 0.36 -0.75 4.32 3.88 3hjpB1 LYS 85 HB2 -0.06 0.02 -0.38 -0.04 1.87 1.40 3hjpB1 LYS 85 HB3 -0.06 -0.05 0.21 -0.04 1.79 1.85 3hjpB1 LYS 85 HG2 -0.03 -0.06 -0.02 -0.04 1.46 1.31 3hjpB1 LYS 85 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.39 3hjpB1 LYS 85 HD2 -0.03 -0.08 0.02 -0.04 1.69 1.56 3hjpB1 LYS 85 HD3 -0.05 0.30 0.13 -0.04 1.68 2.02 3hjpB1 LYS 85 HE2 -0.03 0.11 -0.07 -0.04 2.99 2.96 3hjpB1 LYS 85 HE3 -0.05 -0.07 -0.23 -0.04 2.99 2.60 3hjpB1 ILE 86 H -0.22 0.57 -0.04 -0.55 8.25 8.01 3hjpB1 ILE 86 HA -0.28 0.08 0.71 -0.75 4.18 3.94 3hjpB1 ILE 86 HB -0.42 0.00 0.14 -0.04 1.89 1.57 3hjpB1 ILE 86 HG12 -0.32 0.02 -0.10 -0.04 1.49 1.04 3hjpB1 ILE 86 HG13 -0.34 0.06 -0.20 -0.04 1.21 0.69 3hjpB1 ILE 86 HG23 -1.22 -0.01 -0.08 -0.04 0.93 -0.43 3hjpB1 ILE 86 HD13 -0.55 -0.03 -0.07 -0.04 0.88 0.18 3hjpB1 ASN 87 H -0.26 0.09 0.18 -0.55 8.53 7.99 3hjpB1 ASN 87 HA -0.14 0.26 1.01 -0.75 4.76 5.14 3hjpB1 ASN 87 HB2 -0.03 0.03 0.00 -0.04 2.88 2.84 3hjpB1 ASN 87 HB3 0.00 -0.02 0.11 -0.04 2.79 2.84 3hjpB1 ASN 87 HD21 -0.04 -0.05 -0.12 -0.04 7.03 6.79 3hjpB1 ASN 87 HD22 -0.05 0.08 -0.27 -0.04 7.74 7.45 3hjpB1 PHE 88 H -0.75 0.02 0.07 -0.55 8.34 7.13 3hjpB1 PHE 88 HA -0.02 0.16 0.82 -0.75 4.62 4.83 3hjpB1 PHE 88 HB2 -0.09 0.44 0.25 -0.04 3.15 3.70 3hjpB1 PHE 88 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.05 3hjpB1 PHE 88 HD2 -0.04 0.13 -0.17 -0.04 7.28 7.16 3hjpB1 PHE 88 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.25 3hjpB1 PHE 88 HZ 0.06 -0.03 0.04 -0.04 7.32 7.34 3hjpB1 THR 89 H 0.15 0.18 0.15 -0.55 8.28 8.20 3hjpB1 THR 89 HA 0.03 0.05 0.45 -0.75 4.39 4.17 3hjpB1 THR 89 HB 0.06 0.04 0.06 -0.04 4.32 4.44 3hjpB1 THR 89 HG23 0.05 -0.03 -0.20 -0.04 1.22 1.01 3hjpB1 ILE 90 H 0.03 0.11 0.17 -0.55 8.25 8.01 3hjpB1 ILE 90 HA 0.11 0.29 0.93 -0.75 4.18 4.75 3hjpB1 ILE 90 HB 0.04 -0.04 0.09 -0.04 1.89 1.94 3hjpB1 ILE 90 HG12 0.25 -0.02 0.02 -0.04 1.49 1.69 3hjpB1 ILE 90 HG13 -0.00 0.12 -0.44 -0.04 1.21 0.85 3hjpB1 ILE 90 HG23 0.21 -0.01 -0.23 -0.04 0.93 0.85 3hjpB1 ILE 90 HD13 0.02 -0.01 -0.08 -0.04 0.88 0.77 3hjpB1 VAL 91 H 0.00 0.63 0.21 -0.55 8.24 8.54 3hjpB1 VAL 91 HA 0.01 0.17 0.98 -0.75 4.13 4.53 3hjpB1 VAL 91 HB -0.03 -0.04 -0.27 -0.04 2.12 1.73 3hjpB1 VAL 91 HG13 0.00 -0.01 -0.38 -0.04 0.97 0.54 3hjpB1 VAL 91 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.74 3hjpB1 SER 92 H 0.03 0.74 0.28 -0.55 8.46 8.96 3hjpB1 SER 92 HA 0.03 0.27 0.85 -0.75 4.49 4.89 3hjpB1 SER 92 HB2 0.16 -0.02 0.25 -0.04 3.95 4.29 3hjpB1 SER 92 HB3 0.25 0.01 0.08 -0.04 3.93 4.23 3hjpB1 ASP 93 H -0.02 0.69 0.22 -0.55 8.40 8.75 3hjpB1 ASP 93 HA -0.16 0.10 0.67 -0.75 4.63 4.48 3hjpB1 ASP 93 HB2 -0.06 0.09 -0.05 -0.04 2.71 2.66 3hjpB1 ASP 93 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.69 3hjpB1 PHE 94 H -0.08 0.35 -0.39 -0.55 8.34 7.67 3hjpB1 PHE 94 HA -0.00 0.28 0.42 -0.75 4.62 4.56 3hjpB1 PHE 94 HB2 0.03 0.04 0.12 -0.04 3.15 3.29 3hjpB1 PHE 94 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 3hjpB1 PHE 94 HD2 -0.00 0.03 -0.10 -0.04 7.28 7.16 3hjpB1 PHE 94 HE2 -0.00 0.00 0.04 -0.04 7.38 7.38 3hjpB1 PHE 94 HZ 0.01 0.02 0.03 -0.04 7.32 7.34 3hjpB1 ASN 95 H -0.37 0.00 -0.33 -0.55 8.53 7.28 3hjpB1 ASN 95 HA 0.03 0.31 0.91 -0.75 4.76 5.26 3hjpB1 ASN 95 HB2 -0.25 -0.07 0.07 -0.04 2.88 2.59 3hjpB1 ASN 95 HB3 -0.06 0.06 0.19 -0.04 2.79 2.93 3hjpB1 ASN 95 HD21 0.18 0.03 -0.00 -0.04 7.03 7.20 3hjpB1 ASN 95 HD22 -0.16 -0.01 0.02 -0.04 7.74 7.56 3hjpB1 ARG 96 H -0.06 0.46 -0.19 -0.55 8.46 8.12 3hjpB1 ARG 96 HA -0.04 -0.00 0.30 -0.75 4.34 3.85 3hjpB1 ARG 96 HB2 -0.04 0.14 -0.50 -0.04 1.90 1.46 3hjpB1 ARG 96 HB3 -0.04 -0.04 0.11 -0.04 1.80 1.79 3hjpB1 ARG 96 HG2 -0.08 0.05 -0.05 -0.04 1.67 1.55 3hjpB1 ARG 96 HG3 -0.07 -0.09 -0.07 -0.04 1.67 1.40 3hjpB1 ARG 96 HD2 -0.12 0.15 0.05 -0.04 3.22 3.26 3hjpB1 ARG 96 HD3 -0.05 0.02 0.10 -0.04 3.22 3.26 3hjpB1 GLU 97 H -0.09 -0.04 -0.72 -0.55 8.60 7.20 3hjpB1 GLU 97 HA -0.03 0.17 0.37 -0.75 4.29 4.05 3hjpB1 GLU 97 HB2 -0.07 0.10 0.03 -0.04 2.09 2.11 3hjpB1 GLU 97 HB3 -0.09 -0.12 0.00 -0.04 1.99 1.74 3hjpB1 GLU 97 HG2 -0.01 -0.00 -0.42 -0.04 2.34 1.86 3hjpB1 GLU 97 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.33 3hjpB1 ALA 98 H -0.01 -0.00 -0.25 -0.55 8.40 7.60 3hjpB1 ALA 98 HA 0.14 0.21 0.46 -0.75 4.34 4.39 3hjpB1 ALA 98 HB3 0.09 0.01 -0.08 -0.04 1.41 1.39 3hjpB1 VAL 99 H 0.07 0.04 -0.20 -0.55 8.24 7.59 3hjpB1 VAL 99 HA -0.15 0.07 0.12 -0.75 4.13 3.42 3hjpB1 VAL 99 HB -0.07 0.04 -0.29 -0.04 2.12 1.75 3hjpB1 VAL 99 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3hjpB1 VAL 99 HG23 -0.03 -0.00 -0.06 -0.04 0.95 0.81 3hjpB1 LYS 100 H -0.01 0.40 -0.44 -0.55 8.42 7.82 3hjpB1 LYS 100 HA -0.04 -0.00 0.43 -0.75 4.32 3.95 3hjpB1 LYS 100 HB2 -0.02 0.09 0.11 -0.04 1.87 2.00 3hjpB1 LYS 100 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 3hjpB1 LYS 100 HG2 -0.03 -0.03 0.00 -0.04 1.46 1.36 3hjpB1 LYS 100 HG3 -0.03 -0.04 0.02 -0.04 1.46 1.36 3hjpB1 LYS 100 HD2 -0.03 0.05 -0.08 -0.04 1.69 1.60 3hjpB1 LYS 100 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 3hjpB1 LYS 100 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 3hjpB1 LYS 100 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 3hjpB1 ALA 101 H 0.02 0.37 -0.13 -0.55 8.40 8.12 3hjpB1 ALA 101 HA -0.06 0.05 0.35 -0.75 4.34 3.93 3hjpB1 ALA 101 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 3hjpB1 TYR 102 H 0.17 0.60 -0.24 -0.55 8.29 8.27 3hjpB1 TYR 102 HA -0.25 0.12 0.51 -0.75 4.56 4.18 3hjpB1 TYR 102 HB2 -0.39 -0.02 -0.08 -0.04 3.06 2.53 3hjpB1 TYR 102 HB3 -0.60 -0.03 0.02 -0.04 2.98 2.32 3hjpB1 TYR 102 HD2 -0.91 0.02 -0.07 -0.04 7.15 6.15 3hjpB1 TYR 102 HE2 -0.17 0.02 -0.11 -0.04 6.85 6.54 3hjpB1 GLY 103 H -0.06 0.48 -0.72 -0.55 8.43 7.59 3hjpB1 GLY 103 HA2 -0.06 0.03 0.38 -0.51 4.01 3.85 3hjpB1 GLY 103 HA3 -0.05 -0.00 0.40 -0.51 4.01 3.85 3hjpB1 VAL 104 H -0.12 0.61 -0.05 -0.55 8.24 8.13 3hjpB1 VAL 104 HA -0.09 0.25 0.87 -0.75 4.13 4.40 3hjpB1 VAL 104 HB -0.18 -0.08 0.15 -0.04 2.12 1.98 3hjpB1 VAL 104 HG13 0.01 0.06 -0.21 -0.04 0.97 0.79 3hjpB1 VAL 104 HG23 -0.64 -0.04 -0.15 -0.04 0.95 0.08 3hjpB1 ALA 105 H -0.08 0.16 -0.14 -0.55 8.40 7.80 3hjpB1 ALA 105 HA -0.07 0.03 0.43 -0.75 4.34 3.97 3hjpB1 ALA 105 HB3 -0.06 -0.01 -0.10 -0.04 1.41 1.20 3hjpB1 GLY 106 H -0.06 0.65 0.34 -0.55 8.43 8.81 3hjpB1 GLY 106 HA2 -0.04 0.13 0.62 -0.51 4.01 4.21 3hjpB1 GLY 106 HA3 -0.04 0.01 0.24 -0.51 4.01 3.72 3hjpB1 GLU 107 H -0.01 0.28 0.14 -0.55 8.60 8.46 3hjpB1 GLU 107 HA 0.01 0.25 0.81 -0.75 4.29 4.60 3hjpB1 GLU 107 HB2 -0.01 0.05 -0.30 -0.04 2.09 1.79 3hjpB1 GLU 107 HB3 0.00 -0.03 -0.10 -0.04 1.99 1.82 3hjpB1 GLU 107 HG2 0.04 0.13 -0.37 -0.04 2.34 2.10 3hjpB1 GLU 107 HG3 0.04 0.11 -0.04 -0.04 2.34 2.42 3hjpB1 LEU 108 H 0.09 0.31 0.10 -0.55 8.37 8.32 3hjpB1 LEU 108 HA 0.04 0.22 0.78 -0.75 4.35 4.63 3hjpB1 LEU 108 HB2 0.10 0.05 0.15 -0.04 1.64 1.90 3hjpB1 LEU 108 HB3 0.06 -0.11 0.04 -0.04 1.64 1.59 3hjpB1 LEU 108 HG 0.11 0.04 -0.05 -0.04 1.64 1.69 3hjpB1 LEU 108 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 3hjpB1 LEU 108 HD23 0.06 0.02 0.01 -0.04 0.89 0.94 3hjpB1 PRO 109 HA 0.02 0.08 0.31 -0.51 4.44 4.34 3hjpB1 PRO 109 HB2 0.02 0.00 0.03 -0.04 2.28 2.29 3hjpB1 PRO 109 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3hjpB1 PRO 109 HG2 0.01 0.03 0.10 -0.04 2.03 2.14 3hjpB1 PRO 109 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 3hjpB1 PRO 109 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 3hjpB1 PRO 109 HD3 0.02 0.30 0.35 -0.04 3.65 4.28 3hjpB1 ILE 110 H 0.03 0.04 -0.34 -0.55 8.25 7.43 3hjpB1 ILE 110 HA 0.02 0.12 0.44 -0.75 4.18 4.01 3hjpB1 ILE 110 HB 0.02 -0.02 0.05 -0.04 1.89 1.90 3hjpB1 ILE 110 HG12 0.01 0.03 -0.05 -0.04 1.49 1.43 3hjpB1 ILE 110 HG13 0.01 0.02 0.09 -0.04 1.21 1.29 3hjpB1 ILE 110 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3hjpB1 ILE 110 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.85 3hjpB1 LEU 111 H 0.05 0.22 -0.34 -0.55 8.37 7.74 3hjpB1 LEU 111 HA 0.02 0.23 0.94 -0.75 4.35 4.79 3hjpB1 LEU 111 HB2 0.00 -0.03 -0.06 -0.04 1.64 1.50 3hjpB1 LEU 111 HB3 0.08 -0.06 0.18 -0.04 1.64 1.80 3hjpB1 LEU 111 HG 0.08 -0.03 0.04 -0.04 1.64 1.69 3hjpB1 LEU 111 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 3hjpB1 LEU 111 HD23 -0.30 -0.01 0.01 -0.04 0.89 0.55 3hjpB1 LYS 112 H 0.03 0.21 -0.19 -0.55 8.42 7.91 3hjpB1 LYS 112 HA 0.05 0.02 0.33 -0.75 4.32 3.96 3hjpB1 LYS 112 HB2 0.03 -0.01 0.04 -0.04 1.87 1.88 3hjpB1 LYS 112 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 3hjpB1 LYS 112 HG2 0.02 0.04 0.01 -0.04 1.46 1.50 3hjpB1 LYS 112 HG3 0.02 0.07 0.05 -0.04 1.46 1.56 3hjpB1 LYS 112 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 3hjpB1 LYS 112 HD3 0.01 -0.05 -0.00 -0.04 1.68 1.60 3hjpB1 LYS 112 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 3hjpB1 LYS 112 HE3 0.01 0.08 0.07 -0.04 2.99 3.12 3hjpB1 GLY 113 H 0.04 0.13 0.08 -0.55 8.43 8.13 3hjpB1 GLY 113 HA2 0.03 -0.01 0.34 -0.51 4.01 3.86 3hjpB1 GLY 113 HA3 0.05 0.17 0.69 -0.51 4.01 4.42 3hjpB1 TYR 114 H 0.16 0.47 -0.37 -0.55 8.29 8.01 3hjpB1 TYR 114 HA 0.01 0.07 0.63 -0.75 4.56 4.52 3hjpB1 TYR 114 HB2 0.01 0.01 0.04 -0.04 3.06 3.07 3hjpB1 TYR 114 HB3 0.01 0.07 0.21 -0.04 2.98 3.23 3hjpB1 TYR 114 HD2 0.02 -0.04 -0.04 -0.04 7.15 7.05 3hjpB1 TYR 114 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 3hjpB1 VAL 115 H -0.22 0.19 0.21 -0.55 8.24 7.87 3hjpB1 VAL 115 HA -0.14 0.30 0.80 -0.75 4.13 4.33 3hjpB1 VAL 115 HB -0.14 -0.04 0.19 -0.04 2.12 2.08 3hjpB1 VAL 115 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.75 3hjpB1 VAL 115 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.85 3hjpB1 LEU 116 H -0.14 0.48 0.25 -0.55 8.37 8.41 3hjpB1 LEU 116 HA -0.19 0.10 0.78 -0.75 4.35 4.29 3hjpB1 LEU 116 HB2 -0.00 -0.01 0.24 -0.04 1.64 1.82 3hjpB1 LEU 116 HB3 -0.19 0.03 -0.06 -0.04 1.64 1.38 3hjpB1 LEU 116 HG 0.10 0.05 -0.13 -0.04 1.64 1.61 3hjpB1 LEU 116 HD13 0.02 0.05 -0.38 -0.04 0.93 0.58 3hjpB1 LEU 116 HD23 0.21 -0.04 -0.10 -0.04 0.89 0.92 3hjpB1 ALA 117 H -0.02 0.13 0.15 -0.55 8.40 8.11 3hjpB1 ALA 117 HA -0.04 0.27 0.74 -0.75 4.34 4.55 3hjpB1 ALA 117 HB3 0.07 0.02 -0.12 -0.04 1.41 1.34 3hjpB1 LYS 118 H -0.06 0.56 0.17 -0.55 8.42 8.53 3hjpB1 LYS 118 HA -0.01 0.04 0.57 -0.75 4.32 4.17 3hjpB1 LYS 118 HB2 -0.11 -0.05 -0.00 -0.04 1.87 1.67 3hjpB1 LYS 118 HB3 -0.10 0.20 -0.05 -0.04 1.79 1.80 3hjpB1 LYS 118 HG2 -0.05 -0.07 -0.11 -0.04 1.46 1.18 3hjpB1 LYS 118 HG3 -0.07 0.26 -0.21 -0.04 1.46 1.41 3hjpB1 LYS 118 HD2 -0.10 0.01 -0.11 -0.04 1.69 1.44 3hjpB1 LYS 118 HD3 -0.10 -0.08 -0.15 -0.04 1.68 1.31 3hjpB1 LYS 118 HE2 -0.06 -0.12 -0.06 -0.04 2.99 2.71 3hjpB1 LYS 118 HE3 -0.06 0.35 -0.35 -0.04 2.99 2.89 3hjpB1 ARG 119 H 0.06 0.10 0.08 -0.55 8.46 8.14 3hjpB1 ARG 119 HA 0.22 0.21 0.33 -0.75 4.34 4.35 3hjpB1 ARG 119 HB2 0.17 -0.08 0.18 -0.04 1.90 2.12 3hjpB1 ARG 119 HB3 0.20 0.02 0.14 -0.04 1.80 2.12 3hjpB1 ARG 119 HG2 0.42 0.01 -0.09 -0.04 1.67 1.97 3hjpB1 ARG 119 HG3 0.30 -0.04 0.11 -0.04 1.67 2.00 3hjpB1 ARG 119 HD2 0.32 0.34 0.02 -0.04 3.22 3.86 3hjpB1 ARG 119 HD3 0.23 -0.11 -0.05 -0.04 3.22 3.24 3hjpB1 SER 120 H 0.27 0.33 0.40 -0.55 8.46 8.92 3hjpB1 SER 120 HA 0.13 0.13 0.88 -0.75 4.49 4.87 3hjpB1 SER 120 HB2 -0.28 0.03 0.14 -0.04 3.95 3.80 3hjpB1 SER 120 HB3 -0.18 -0.09 0.01 -0.04 3.93 3.63 3hjpB1 VAL 121 H 0.09 0.64 0.40 -0.55 8.24 8.82 3hjpB1 VAL 121 HA 0.19 0.37 1.11 -0.75 4.13 5.05 3hjpB1 VAL 121 HB 0.28 -0.09 0.01 -0.04 2.12 2.28 3hjpB1 VAL 121 HG13 0.15 -0.01 -0.28 -0.04 0.97 0.80 3hjpB1 VAL 121 HG23 0.20 -0.02 -0.24 -0.04 0.95 0.85 3hjpB1 PHE 122 H 0.25 0.60 0.31 -0.55 8.34 8.95 3hjpB1 PHE 122 HA 0.19 0.34 1.07 -0.75 4.62 5.47 3hjpB1 PHE 122 HB2 0.18 -0.06 0.12 -0.04 3.15 3.34 3hjpB1 PHE 122 HB3 0.22 0.03 -0.05 -0.04 3.06 3.22 3hjpB1 PHE 122 HD2 0.26 0.01 -0.09 -0.04 7.28 7.42 3hjpB1 PHE 122 HE2 -0.10 0.00 -0.11 -0.04 7.38 7.13 3hjpB1 PHE 122 HZ -0.02 0.16 -0.06 -0.04 7.32 7.36 3hjpB1 VAL 123 H 0.34 0.50 0.29 -0.55 8.24 8.82 3hjpB1 VAL 123 HA 0.10 0.34 1.17 -0.75 4.13 4.98 3hjpB1 VAL 123 HB 0.18 -0.10 0.05 -0.04 2.12 2.20 3hjpB1 VAL 123 HG13 0.03 0.04 -0.17 -0.04 0.97 0.82 3hjpB1 VAL 123 HG23 0.12 -0.01 -0.17 -0.04 0.95 0.85 3hjpB1 ILE 124 H 0.05 0.70 0.35 -0.55 8.25 8.80 3hjpB1 ILE 124 HA 0.10 0.21 0.88 -0.75 4.18 4.61 3hjpB1 ILE 124 HB 0.03 0.00 0.11 -0.04 1.89 1.99 3hjpB1 ILE 124 HG12 0.12 0.01 -0.27 -0.04 1.49 1.31 3hjpB1 ILE 124 HG13 0.11 -0.04 -0.26 -0.04 1.21 0.98 3hjpB1 ILE 124 HG23 0.06 0.05 -0.27 -0.04 0.93 0.73 3hjpB1 ILE 124 HD13 0.08 -0.00 -0.13 -0.04 0.88 0.78 3hjpB1 ASP 125 H 0.06 0.62 0.25 -0.55 8.40 8.78 3hjpB1 ASP 125 HA 0.04 0.21 0.61 -0.75 4.63 4.74 3hjpB1 ASP 125 HB2 0.04 0.01 0.19 -0.04 2.71 2.91 3hjpB1 ASP 125 HB3 0.05 0.07 0.07 -0.04 2.70 2.85 3hjpB1 LYS 126 H 0.04 0.25 0.08 -0.55 8.42 8.23 3hjpB1 LYS 126 HA 0.05 0.25 0.09 -0.75 4.32 3.96 3hjpB1 LYS 126 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 3hjpB1 LYS 126 HB3 0.03 -0.04 0.07 -0.04 1.79 1.81 3hjpB1 LYS 126 HG2 0.04 0.17 -0.23 -0.04 1.46 1.39 3hjpB1 LYS 126 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 3hjpB1 LYS 126 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 3hjpB1 LYS 126 HD3 0.03 -0.03 0.11 -0.04 1.68 1.75 3hjpB1 LYS 126 HE2 0.03 0.07 0.20 -0.04 2.99 3.25 3hjpB1 LYS 126 HE3 0.03 -0.02 0.20 -0.04 2.99 3.15 3hjpB1 ASN 127 H 0.03 -0.02 -0.51 -0.55 8.53 7.49 3hjpB1 ASN 127 HA 0.03 0.21 0.84 -0.75 4.76 5.09 3hjpB1 ASN 127 HB2 0.03 -0.04 -0.01 -0.04 2.88 2.81 3hjpB1 ASN 127 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 3hjpB1 ASN 127 HD21 0.02 0.10 -0.03 -0.04 7.03 7.08 3hjpB1 ASN 127 HD22 0.02 -0.03 -0.02 -0.04 7.74 7.68 3hjpB1 GLY 128 H 0.04 0.57 -0.23 -0.55 8.43 8.26 3hjpB1 GLY 128 HA2 0.05 0.08 0.23 -0.51 4.01 3.86 3hjpB1 GLY 128 HA3 0.04 0.09 0.47 -0.51 4.01 4.10 3hjpB1 ILE 129 H 0.04 -0.02 -0.14 -0.55 8.25 7.58 3hjpB1 ILE 129 HA 0.02 0.19 0.78 -0.75 4.18 4.42 3hjpB1 ILE 129 HB 0.03 -0.15 -0.06 -0.04 1.89 1.67 3hjpB1 ILE 129 HG12 0.02 0.02 -0.10 -0.04 1.49 1.39 3hjpB1 ILE 129 HG13 0.01 0.04 -0.21 -0.04 1.21 1.01 3hjpB1 ILE 129 HG23 0.03 0.06 -0.40 -0.04 0.93 0.59 3hjpB1 ILE 129 HD13 0.02 -0.08 -0.40 -0.04 0.88 0.38 3hjpB1 VAL 130 H 0.03 0.75 0.10 -0.55 8.24 8.57 3hjpB1 VAL 130 HA 0.12 0.10 0.61 -0.75 4.13 4.20 3hjpB1 VAL 130 HB 0.07 0.05 -0.07 -0.04 2.12 2.12 3hjpB1 VAL 130 HG13 0.27 -0.05 -0.16 -0.04 0.97 0.99 3hjpB1 VAL 130 HG23 -0.01 0.08 -0.12 -0.04 0.95 0.86 3hjpB1 ARG 131 H 0.15 0.62 0.39 -0.55 8.46 9.08 3hjpB1 ARG 131 HA 0.09 0.28 0.90 -0.75 4.34 4.87 3hjpB1 ARG 131 HB2 0.11 0.01 -0.05 -0.04 1.90 1.93 3hjpB1 ARG 131 HB3 0.09 -0.03 0.09 -0.04 1.80 1.91 3hjpB1 ARG 131 HG2 0.07 0.08 -0.45 -0.04 1.67 1.34 3hjpB1 ARG 131 HG3 0.06 -0.07 -0.08 -0.04 1.67 1.55 3hjpB1 ARG 131 HD2 0.06 0.20 -0.13 -0.04 3.22 3.30 3hjpB1 ARG 131 HD3 0.05 -0.08 -0.16 -0.04 3.22 2.98 3hjpB1 TYR 132 H 0.24 0.23 0.21 -0.55 8.29 8.42 3hjpB1 TYR 132 HA 0.07 0.12 0.67 -0.75 4.56 4.67 3hjpB1 TYR 132 HB2 0.06 0.14 -0.13 -0.04 3.06 3.08 3hjpB1 TYR 132 HB3 0.07 -0.10 0.02 -0.04 2.98 2.94 3hjpB1 TYR 132 HD2 0.05 -0.02 -0.17 -0.04 7.15 6.97 3hjpB1 TYR 132 HE2 0.01 -0.04 -0.16 -0.04 6.85 6.62 3hjpB1 LYS 133 H -0.42 0.25 0.18 -0.55 8.42 7.88 3hjpB1 LYS 133 HA -0.35 0.34 1.02 -0.75 4.32 4.58 3hjpB1 LYS 133 HB2 0.17 0.05 -0.09 -0.04 1.87 1.96 3hjpB1 LYS 133 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.61 3hjpB1 LYS 133 HG2 -0.19 -0.07 -0.36 -0.04 1.46 0.79 3hjpB1 LYS 133 HG3 -0.40 0.01 -0.09 -0.04 1.46 0.94 3hjpB1 LYS 133 HD2 0.32 0.11 -0.05 -0.04 1.69 2.02 3hjpB1 LYS 133 HD3 0.04 -0.08 -0.04 -0.04 1.68 1.56 3hjpB1 LYS 133 HE2 -0.07 -0.09 -0.05 -0.04 2.99 2.74 3hjpB1 LYS 133 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 3hjpB1 TRP 134 H -0.43 0.49 0.27 -0.55 7.97 7.75 3hjpB1 TRP 134 HA -0.28 0.10 0.69 -0.75 4.62 4.38 3hjpB1 TRP 134 HB2 -0.34 0.05 -0.12 -0.04 3.23 2.78 3hjpB1 TRP 134 HB3 -0.15 -0.06 0.08 -0.04 3.23 3.06 3hjpB1 TRP 134 HD1 -0.08 0.03 0.05 -0.04 7.22 7.18 3hjpB1 TRP 134 HE1 -0.03 -0.00 -0.06 -0.04 10.20 10.06 3hjpB1 TRP 134 HE3 -0.06 -0.15 -0.18 -0.04 7.59 7.15 3hjpB1 TRP 134 HZ2 -0.03 -0.01 -0.26 -0.04 7.44 7.10 3hjpB1 TRP 134 HZ3 0.00 0.01 -0.42 -0.04 7.13 6.68 3hjpB1 TRP 134 HH2 -0.02 0.22 -0.48 -0.04 7.19 6.88 3hjpB1 VAL 135 H -0.78 0.24 0.17 -0.55 8.24 7.33 3hjpB1 VAL 135 HA -0.64 0.26 0.95 -0.75 4.13 3.94 3hjpB1 VAL 135 HB -0.33 -0.04 -0.00 -0.04 2.12 1.70 3hjpB1 VAL 135 HG13 -0.24 0.03 -0.17 -0.04 0.97 0.55 3hjpB1 VAL 135 HG23 -0.26 0.01 -0.23 -0.04 0.95 0.44 3hjpB1 SER 136 H -0.58 0.56 0.05 -0.55 8.46 7.95 3hjpB1 SER 136 HA -0.43 0.07 0.92 -0.75 4.49 4.30 3hjpB1 SER 136 HB2 -0.81 -0.02 -0.14 -0.04 3.95 2.94 3hjpB1 SER 136 HB3 -0.30 0.15 0.06 -0.04 3.93 3.80 3hjpB1 GLU 137 H -0.16 0.14 0.13 -0.55 8.60 8.16 3hjpB1 GLU 137 HA -0.09 0.12 0.44 -0.75 4.29 4.00 3hjpB1 GLU 137 HB2 -0.09 -0.02 0.16 -0.04 2.09 2.10 3hjpB1 GLU 137 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.87 3hjpB1 GLU 137 HG2 -0.05 -0.00 0.03 -0.04 2.34 2.27 3hjpB1 GLU 137 HG3 -0.05 0.02 0.07 -0.04 2.34 2.33 3hjpB1 ASP 138 H -0.06 0.01 -0.04 -0.55 8.40 7.76 3hjpB1 ASP 138 HA 0.00 0.17 0.60 -0.75 4.63 4.66 3hjpB1 ASP 138 HB2 0.00 0.05 0.11 -0.04 2.71 2.83 3hjpB1 ASP 138 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 3hjpB1 PRO 139 HA 0.08 0.20 0.53 -0.51 4.44 4.74 3hjpB1 PRO 139 HB2 0.08 -0.06 0.16 -0.04 2.28 2.42 3hjpB1 PRO 139 HB3 0.06 0.07 0.15 -0.04 2.02 2.26 3hjpB1 PRO 139 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 3hjpB1 PRO 139 HG3 0.05 0.03 0.10 -0.04 2.03 2.16 3hjpB1 PRO 139 HD2 0.02 0.01 0.31 -0.04 3.68 3.99 3hjpB1 PRO 139 HD3 0.02 0.46 0.31 -0.04 3.65 4.39 3hjpB1 THR 140 H 0.06 -0.00 -0.60 -0.55 8.28 7.19 3hjpB1 THR 140 HA 0.08 0.13 0.83 -0.75 4.39 4.68 3hjpB1 THR 140 HB 0.06 0.01 0.04 -0.04 4.32 4.38 3hjpB1 THR 140 HG23 0.05 -0.01 -0.04 -0.04 1.22 1.18 3hjpB1 LYS 141 H 0.11 0.20 -0.07 -0.55 8.42 8.11 3hjpB1 LYS 141 HA 0.13 0.04 0.61 -0.75 4.32 4.34 3hjpB1 LYS 141 HB2 0.20 0.08 0.11 -0.04 1.87 2.22 3hjpB1 LYS 141 HB3 0.28 0.09 0.00 -0.04 1.79 2.13 3hjpB1 LYS 141 HG2 0.10 0.02 -0.00 -0.04 1.46 1.53 3hjpB1 LYS 141 HG3 0.08 -0.11 0.04 -0.04 1.46 1.43 3hjpB1 LYS 141 HD2 0.08 -0.02 0.05 -0.04 1.69 1.76 3hjpB1 LYS 141 HD3 0.14 0.05 0.02 -0.04 1.68 1.84 3hjpB1 LYS 141 HE2 0.06 0.01 0.01 -0.04 2.99 3.03 3hjpB1 LYS 141 HE3 0.04 -0.05 0.03 -0.04 2.99 2.97 3hjpB1 GLU 142 H 0.09 0.08 0.16 -0.55 8.60 8.38 3hjpB1 GLU 142 HA 0.08 0.17 0.65 -0.75 4.29 4.44 3hjpB1 GLU 142 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 3hjpB1 GLU 142 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3hjpB1 GLU 142 HG2 0.12 0.02 -0.05 -0.04 2.34 2.39 3hjpB1 GLU 142 HG3 0.10 0.04 -0.02 -0.04 2.34 2.42 3hjpB1 PRO 143 HA -2.26 0.12 0.33 -0.51 4.44 2.13 3hjpB1 PRO 143 HB2 -0.88 -0.05 -0.15 -0.04 2.28 1.17 3hjpB1 PRO 143 HB3 -0.74 0.04 -0.06 -0.04 2.02 1.22 3hjpB1 PRO 143 HG2 -0.08 0.07 -0.08 -0.04 2.03 1.90 3hjpB1 PRO 143 HG3 -0.21 0.12 -0.15 -0.04 2.03 1.75 3hjpB1 PRO 143 HD2 -0.63 0.06 0.11 -0.04 3.68 3.18 3hjpB1 PRO 143 HD3 -0.08 0.18 0.14 -0.04 3.65 3.84 3hjpB1 ASN 144 H -0.86 0.20 -0.02 -0.55 8.53 7.30 3hjpB1 ASN 144 HA -0.28 0.19 0.64 -0.75 4.76 4.56 3hjpB1 ASN 144 HB2 -0.26 0.11 0.08 -0.04 2.88 2.78 3hjpB1 ASN 144 HB3 -0.19 0.01 0.17 -0.04 2.79 2.73 3hjpB1 ASN 144 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 3hjpB1 ASN 144 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 3hjpB1 TYR 145 H -0.50 0.47 -0.28 -0.55 8.29 7.43 3hjpB1 TYR 145 HA -0.08 0.06 0.17 -0.75 4.56 3.96 3hjpB1 TYR 145 HB2 -0.14 -0.03 0.04 -0.04 3.06 2.89 3hjpB1 TYR 145 HB3 -0.14 0.06 -0.05 -0.04 2.98 2.81 3hjpB1 TYR 145 HD2 -0.41 -0.01 -0.03 -0.04 7.15 6.65 3hjpB1 TYR 145 HE2 -0.65 0.04 -0.02 -0.04 6.85 6.18 3hjpB1 ASP 146 H 0.02 0.10 -0.25 -0.55 8.40 7.72 3hjpB1 ASP 146 HA -0.02 0.09 0.40 -0.75 4.63 4.34 3hjpB1 ASP 146 HB2 -0.02 -0.03 0.08 -0.04 2.71 2.70 3hjpB1 ASP 146 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.62 3hjpB1 GLU 147 H -0.06 0.10 -0.10 -0.55 8.60 7.99 3hjpB1 GLU 147 HA -0.06 0.03 0.34 -0.75 4.29 3.84 3hjpB1 GLU 147 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 3hjpB1 GLU 147 HB3 -0.08 0.09 0.09 -0.04 1.99 2.05 3hjpB1 GLU 147 HG2 -0.07 0.02 -0.14 -0.04 2.34 2.12 3hjpB1 GLU 147 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 3hjpB1 ILE 148 H -0.13 0.43 -0.46 -0.55 8.25 7.54 3hjpB1 ILE 148 HA -0.46 0.03 0.31 -0.75 4.18 3.31 3hjpB1 ILE 148 HB 0.07 0.18 0.03 -0.04 1.89 2.13 3hjpB1 ILE 148 HG12 -0.21 0.00 -0.18 -0.04 1.49 1.06 3hjpB1 ILE 148 HG13 -0.18 0.12 -0.26 -0.04 1.21 0.85 3hjpB1 ILE 148 HG23 0.07 -0.00 -0.24 -0.04 0.93 0.72 3hjpB1 ILE 148 HD13 -0.03 -0.03 -0.24 -0.04 0.88 0.54 3hjpB1 LYS 149 H -0.01 0.53 -0.00 -0.55 8.42 8.39 3hjpB1 LYS 149 HA -0.00 0.03 0.31 -0.75 4.32 3.90 3hjpB1 LYS 149 HB2 -0.08 0.05 0.18 -0.04 1.87 1.98 3hjpB1 LYS 149 HB3 -0.17 -0.02 -0.01 -0.04 1.79 1.56 3hjpB1 LYS 149 HG2 -0.34 -0.01 -0.01 -0.04 1.46 1.06 3hjpB1 LYS 149 HG3 -0.01 0.26 0.07 -0.04 1.46 1.75 3hjpB1 LYS 149 HD2 -0.10 -0.05 -0.03 -0.04 1.69 1.47 3hjpB1 LYS 149 HD3 -0.23 0.00 -0.02 -0.04 1.68 1.39 3hjpB1 LYS 149 HE2 -0.18 0.03 -0.04 -0.04 2.99 2.77 3hjpB1 LYS 149 HE3 -0.04 -0.06 -0.14 -0.04 2.99 2.70 3hjpB1 ASP 150 H -0.06 0.59 -0.08 -0.55 8.40 8.30 3hjpB1 ASP 150 HA -0.04 -0.00 0.35 -0.75 4.63 4.17 3hjpB1 ASP 150 HB2 -0.06 0.11 0.10 -0.04 2.71 2.82 3hjpB1 ASP 150 HB3 -0.03 -0.03 0.00 -0.04 2.70 2.60 3hjpB1 VAL 151 H -0.12 0.51 -0.25 -0.55 8.24 7.84 3hjpB1 VAL 151 HA -0.03 -0.02 0.41 -0.75 4.13 3.74 3hjpB1 VAL 151 HB -0.27 0.11 0.11 -0.04 2.12 2.03 3hjpB1 VAL 151 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.74 3hjpB1 VAL 151 HG23 -0.14 0.03 0.05 -0.04 0.95 0.85 3hjpB1 VAL 152 H -0.03 0.60 -0.13 -0.55 8.24 8.13 3hjpB1 VAL 152 HA 0.03 -0.00 0.35 -0.75 4.13 3.75 3hjpB1 VAL 152 HB 0.10 0.08 0.09 -0.04 2.12 2.34 3hjpB1 VAL 152 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 3hjpB1 VAL 152 HG23 0.16 0.11 -0.13 -0.04 0.95 1.06 3hjpB1 THR 153 H -0.01 0.64 -0.11 -0.55 8.28 8.25 3hjpB1 THR 153 HA 0.00 0.07 0.44 -0.75 4.39 4.15 3hjpB1 THR 153 HB -0.02 0.09 0.18 -0.04 4.32 4.52 3hjpB1 THR 153 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.05 3hjpB1 LYS 154 H -0.01 0.67 0.06 -0.55 8.42 8.59 3hjpB1 LYS 154 HA 0.00 -0.02 0.36 -0.75 4.32 3.91 3hjpB1 LYS 154 HB2 -0.00 -0.04 0.11 -0.04 1.87 1.90 3hjpB1 LYS 154 HB3 0.00 0.07 0.16 -0.04 1.79 1.98 3hjpB1 LYS 154 HG2 0.02 0.03 -0.38 -0.04 1.46 1.09 3hjpB1 LYS 154 HG3 0.01 -0.05 0.01 -0.04 1.46 1.40 3hjpB1 LYS 154 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 3hjpB1 LYS 154 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3hjpB1 LYS 154 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 3hjpB1 LYS 154 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.92 3hjpB1 LEU 155 H 0.01 0.61 -0.31 -0.55 8.37 8.14 3hjpB1 LEU 155 HA 0.02 -0.02 0.46 -0.75 4.35 4.06 3hjpB1 LEU 155 HB2 0.03 0.16 0.11 -0.04 1.64 1.90 3hjpB1 LEU 155 HB3 0.03 -0.16 0.04 -0.04 1.64 1.52 3hjpB1 LEU 155 HG 0.03 0.30 0.06 -0.04 1.64 1.98 3hjpB1 LEU 155 HD13 0.05 -0.05 -0.21 -0.04 0.93 0.69 3hjpB1 LEU 155 HD23 0.04 -0.04 -0.02 -0.04 0.89 0.83 3hjpB1 SER 156 H 0.02 0.45 -0.24 -0.55 8.46 8.14 3hjpB1 SER 156 HA 0.03 0.01 0.53 -0.75 4.49 4.30 3hjpB1 SER 156 HB2 0.03 0.04 0.18 -0.04 3.95 4.15 3hjpB1 SER 156 HB3 0.03 0.11 0.23 -0.04 3.93 4.26 3hjpB1 LEU 157 H 0.01 0.37 -0.29 -0.55 8.37 7.91 3hjpB1 LEU 157 HA 0.01 0.08 0.49 -0.75 4.35 4.18 3hjpB1 LEU 157 HB2 0.01 0.14 0.08 -0.04 1.64 1.83 3hjpB1 LEU 157 HB3 0.01 -0.09 0.09 -0.04 1.64 1.60 3hjpB1 LEU 157 HG 0.01 0.22 0.01 -0.04 1.64 1.83 3hjpB1 LEU 157 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 3hjpB1 LEU 157 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3hjpB1 GLU 158 H 0.02 0.35 -0.40 -0.55 8.60 8.02 3hjpB1 GLU 158 HA 0.01 0.10 0.43 -0.75 4.29 4.08 3hjpB1 GLU 158 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 3hjpB1 GLU 158 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3hjpB1 GLU 158 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 3hjpB1 GLU 158 HG3 0.02 0.18 0.08 -0.04 2.34 2.58