============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 17 0.900 29.795 48.614 22.799 -99.200 -91.000 TYR 45 0.840 32.959 55.745 55.108 -99.200 -91.000 PHE 59 1.000 34.613 55.217 69.864 -99.200 -91.000 TRP 62 1.040 23.632 49.848 65.087 -99.200 -91.000 TRP6 62 1.020 21.778 50.985 64.142 -99.200 -91.000 HIS 88 0.900 25.663 65.610 48.557 -99.200 -91.000 HIS 89 0.900 33.161 65.377 50.091 -99.200 -91.000 TYR 99 0.840 27.405 49.144 79.336 -99.200 -91.000 HIS 116 0.900 33.074 58.804 44.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjkE1 ALA 23 HA -0.00 -0.01 0.16 -0.75 4.34 3.74 3mjkE1 ALA 23 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 3mjkE1 GLU 24 H -0.00 0.15 0.06 -0.55 8.60 8.26 3mjkE1 GLU 24 HA -0.00 0.13 0.62 -0.75 4.29 4.28 3mjkE1 GLU 24 HB2 -0.00 -0.05 -0.06 -0.04 2.09 1.94 3mjkE1 GLU 24 HB3 -0.00 -0.01 0.09 -0.04 1.99 2.03 3mjkE1 GLU 24 HG2 -0.00 0.03 -0.03 -0.04 2.34 2.30 3mjkE1 GLU 24 HG3 -0.00 0.02 0.02 -0.04 2.34 2.34 3mjkE1 ILE 25 H -0.00 0.17 0.04 -0.55 8.25 7.91 3mjkE1 ILE 25 HA -0.00 0.24 0.87 -0.75 4.18 4.53 3mjkE1 ILE 25 HB -0.00 -0.05 0.12 -0.04 1.89 1.91 3mjkE1 ILE 25 HG12 -0.00 -0.06 -0.14 -0.04 1.49 1.25 3mjkE1 ILE 25 HG13 -0.00 -0.01 -0.05 -0.04 1.21 1.11 3mjkE1 ILE 25 HG23 -0.00 0.01 -0.04 -0.04 0.93 0.85 3mjkE1 ILE 25 HD13 -0.00 0.11 -0.28 -0.04 0.88 0.67 3mjkE1 PRO 26 HA -0.00 0.03 0.39 -0.51 4.44 4.35 3mjkE1 PRO 26 HB2 -0.00 -0.12 0.09 -0.04 2.28 2.20 3mjkE1 PRO 26 HB3 -0.00 0.13 0.15 -0.04 2.02 2.25 3mjkE1 PRO 26 HG2 -0.00 -0.18 0.10 -0.04 2.03 1.91 3mjkE1 PRO 26 HG3 -0.00 0.15 0.10 -0.04 2.03 2.23 3mjkE1 PRO 26 HD2 -0.00 0.15 0.21 -0.04 3.68 4.00 3mjkE1 PRO 26 HD3 -0.00 0.21 0.12 -0.04 3.65 3.94 3mjkE1 ARG 27 H -0.00 0.16 0.20 -0.55 8.46 8.27 3mjkE1 ARG 27 HA -0.00 0.11 0.41 -0.75 4.34 4.09 3mjkE1 ARG 27 HB2 -0.00 0.05 0.02 -0.04 1.90 1.92 3mjkE1 ARG 27 HB3 -0.00 0.05 0.14 -0.04 1.80 1.95 3mjkE1 ARG 27 HG2 -0.00 0.05 0.09 -0.04 1.67 1.77 3mjkE1 ARG 27 HG3 -0.00 -0.18 0.19 -0.04 1.67 1.64 3mjkE1 ARG 27 HD2 -0.00 0.00 -0.09 -0.04 3.22 3.09 3mjkE1 ARG 27 HD3 -0.00 0.05 -0.01 -0.04 3.22 3.21 3mjkE1 GLU 28 H -0.00 -0.07 -0.70 -0.55 8.60 7.28 3mjkE1 GLU 28 HA -0.00 0.09 0.34 -0.75 4.29 3.96 3mjkE1 GLU 28 HB2 -0.00 0.00 0.05 -0.04 2.09 2.10 3mjkE1 GLU 28 HB3 -0.00 -0.09 0.08 -0.04 1.99 1.94 3mjkE1 GLU 28 HG2 -0.00 0.05 -0.26 -0.04 2.34 2.09 3mjkE1 GLU 28 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.28 3mjkE1 VAL 29 H -0.00 0.13 -0.03 -0.55 8.24 7.79 3mjkE1 VAL 29 HA -0.00 0.08 0.34 -0.75 4.13 3.80 3mjkE1 VAL 29 HB -0.00 0.04 0.04 -0.04 2.12 2.16 3mjkE1 VAL 29 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 3mjkE1 VAL 29 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 3mjkE1 ILE 30 H -0.00 0.32 -0.27 -0.55 8.25 7.74 3mjkE1 ILE 30 HA -0.01 -0.02 0.30 -0.75 4.18 3.71 3mjkE1 ILE 30 HB -0.00 0.15 0.02 -0.04 1.89 2.01 3mjkE1 ILE 30 HG12 -0.00 -0.04 0.01 -0.04 1.49 1.41 3mjkE1 ILE 30 HG13 -0.00 0.08 -0.03 -0.04 1.21 1.22 3mjkE1 ILE 30 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.80 3mjkE1 ILE 30 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.83 3mjkE1 GLU 31 H -0.00 0.46 -0.31 -0.55 8.60 8.19 3mjkE1 GLU 31 HA -0.01 -0.01 0.44 -0.75 4.29 3.96 3mjkE1 GLU 31 HB2 -0.00 0.17 0.21 -0.04 2.09 2.43 3mjkE1 GLU 31 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 3mjkE1 GLU 31 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.26 3mjkE1 GLU 31 HG3 -0.00 0.33 0.15 -0.04 2.34 2.78 3mjkE1 ARG 32 H -0.01 0.47 -0.12 -0.55 8.46 8.26 3mjkE1 ARG 32 HA -0.01 0.07 0.42 -0.75 4.34 4.07 3mjkE1 ARG 32 HB2 -0.00 -0.06 0.03 -0.04 1.90 1.83 3mjkE1 ARG 32 HB3 -0.01 0.09 0.14 -0.04 1.80 1.99 3mjkE1 ARG 32 HG2 -0.01 -0.02 -0.28 -0.04 1.67 1.32 3mjkE1 ARG 32 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 3mjkE1 ARG 32 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.19 3mjkE1 ARG 32 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 3mjkE1 LEU 33 H -0.01 0.54 -0.02 -0.55 8.37 8.34 3mjkE1 LEU 33 HA -0.02 0.00 0.27 -0.75 4.35 3.85 3mjkE1 LEU 33 HB2 -0.01 0.01 -0.10 -0.04 1.64 1.49 3mjkE1 LEU 33 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.47 3mjkE1 LEU 33 HG -0.01 0.25 -0.11 -0.04 1.64 1.72 3mjkE1 LEU 33 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3mjkE1 LEU 33 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 3mjkE1 ALA 34 H -0.01 0.54 -0.32 -0.55 8.40 8.07 3mjkE1 ALA 34 HA -0.01 -0.17 0.30 -0.75 4.34 3.71 3mjkE1 ALA 34 HB3 -0.01 0.06 0.08 -0.04 1.41 1.50 3mjkE1 ARG 35 H -0.01 0.36 -0.53 -0.55 8.46 7.73 3mjkE1 ARG 35 HA -0.01 0.16 1.01 -0.75 4.34 4.75 3mjkE1 ARG 35 HB2 -0.00 -0.08 0.19 -0.04 1.90 1.96 3mjkE1 ARG 35 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.70 3mjkE1 ARG 35 HG2 -0.01 0.40 0.20 -0.04 1.67 2.23 3mjkE1 ARG 35 HG3 -0.00 -0.03 0.16 -0.04 1.67 1.75 3mjkE1 ARG 35 HD2 -0.00 -0.05 0.05 -0.04 3.22 3.17 3mjkE1 ARG 35 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 3mjkE1 SER 36 H -0.02 0.37 -0.17 -0.55 8.46 8.09 3mjkE1 SER 36 HA -0.01 0.13 0.80 -0.75 4.49 4.66 3mjkE1 SER 36 HB2 -0.03 -0.01 -0.01 -0.04 3.95 3.86 3mjkE1 SER 36 HB3 -0.02 -0.22 0.11 -0.04 3.93 3.75 3mjkE1 GLN 37 H -0.03 0.19 0.07 -0.55 8.47 8.15 3mjkE1 GLN 37 HA -0.13 0.18 0.87 -0.75 4.36 4.54 3mjkE1 GLN 37 HB2 0.06 -0.03 0.15 -0.04 2.15 2.29 3mjkE1 GLN 37 HB3 0.16 -0.01 0.01 -0.04 2.02 2.13 3mjkE1 GLN 37 HG2 0.02 0.06 -0.29 -0.04 2.40 2.15 3mjkE1 GLN 37 HG3 0.08 -0.02 -0.04 -0.04 2.39 2.37 3mjkE1 GLN 37 HE21 0.05 -0.03 0.04 -0.04 6.97 6.98 3mjkE1 GLN 37 HE22 0.02 0.09 -0.00 -0.04 7.69 7.76 3mjkE1 ILE 38 H -0.26 0.25 0.06 -0.55 8.25 7.75 3mjkE1 ILE 38 HA -0.20 0.11 0.87 -0.75 4.18 4.21 3mjkE1 ILE 38 HB -0.12 0.03 0.02 -0.04 1.89 1.78 3mjkE1 ILE 38 HG12 -0.07 0.05 -0.21 -0.04 1.49 1.21 3mjkE1 ILE 38 HG13 -0.10 0.01 -0.15 -0.04 1.21 0.93 3mjkE1 ILE 38 HG23 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3mjkE1 ILE 38 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.73 3mjkE1 HIS 39 H -0.06 -0.02 0.19 -0.55 8.41 7.97 3mjkE1 HIS 39 HA 0.00 0.28 0.95 -0.75 4.63 5.11 3mjkE1 HIS 39 HB2 0.00 -0.05 -0.00 -0.04 3.26 3.18 3mjkE1 HIS 39 HB3 0.00 0.03 0.09 -0.04 3.20 3.27 3mjkE1 HIS 39 HD2 0.00 0.04 -0.06 -0.04 6.97 6.91 3mjkE1 HIS 39 HE1 -0.00 0.03 -0.10 -0.04 7.75 7.63 3mjkE1 SER 40 H 0.03 0.07 0.23 -0.55 8.46 8.23 3mjkE1 SER 40 HA 0.03 0.31 0.61 -0.75 4.49 4.68 3mjkE1 SER 40 HB2 0.02 -0.05 0.16 -0.04 3.95 4.04 3mjkE1 SER 40 HB3 0.04 0.25 -0.06 -0.04 3.93 4.12 3mjkE1 ILE 41 H 0.01 0.27 0.14 -0.55 8.25 8.12 3mjkE1 ILE 41 HA 0.00 0.14 0.43 -0.75 4.18 3.99 3mjkE1 ILE 41 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 3mjkE1 ILE 41 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 3mjkE1 ILE 41 HG13 0.00 0.06 0.06 -0.04 1.21 1.29 3mjkE1 ILE 41 HG23 0.00 0.02 -0.06 -0.04 0.93 0.85 3mjkE1 ILE 41 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 3mjkE1 ARG 42 H 0.01 0.12 -0.09 -0.55 8.46 7.94 3mjkE1 ARG 42 HA 0.01 0.11 0.33 -0.75 4.34 4.03 3mjkE1 ARG 42 HB2 0.01 0.04 0.07 -0.04 1.90 1.99 3mjkE1 ARG 42 HB3 0.02 -0.10 0.05 -0.04 1.80 1.73 3mjkE1 ARG 42 HG2 0.01 0.04 -0.03 -0.04 1.67 1.64 3mjkE1 ARG 42 HG3 0.01 0.03 -0.18 -0.04 1.67 1.49 3mjkE1 ARG 42 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 3mjkE1 ARG 42 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3mjkE1 ASP 43 H 0.02 -0.02 -0.31 -0.55 8.40 7.55 3mjkE1 ASP 43 HA 0.02 0.07 0.32 -0.75 4.63 4.29 3mjkE1 ASP 43 HB2 0.05 -0.06 0.18 -0.04 2.71 2.83 3mjkE1 ASP 43 HB3 0.00 0.04 0.18 -0.04 2.70 2.88 3mjkE1 LEU 44 H -0.00 0.35 -0.41 -0.55 8.37 7.76 3mjkE1 LEU 44 HA -0.02 -0.01 0.32 -0.75 4.35 3.88 3mjkE1 LEU 44 HB2 -0.01 -0.00 0.21 -0.04 1.64 1.80 3mjkE1 LEU 44 HB3 -0.00 0.00 0.17 -0.04 1.64 1.77 3mjkE1 LEU 44 HG -0.02 -0.02 -0.02 -0.04 1.64 1.55 3mjkE1 LEU 44 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3mjkE1 LEU 44 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 3mjkE1 GLN 45 H -0.00 0.47 0.07 -0.55 8.47 8.47 3mjkE1 GLN 45 HA -0.00 -0.07 0.36 -0.75 4.36 3.90 3mjkE1 GLN 45 HB2 0.00 0.10 0.10 -0.04 2.15 2.31 3mjkE1 GLN 45 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 3mjkE1 GLN 45 HG2 0.00 -0.05 0.04 -0.04 2.40 2.35 3mjkE1 GLN 45 HG3 0.00 0.12 0.05 -0.04 2.39 2.52 3mjkE1 GLN 45 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3mjkE1 GLN 45 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3mjkE1 ARG 46 H 0.00 0.55 -0.33 -0.55 8.46 8.14 3mjkE1 ARG 46 HA 0.00 0.02 0.22 -0.75 4.34 3.82 3mjkE1 ARG 46 HB2 0.01 -0.04 0.02 -0.04 1.90 1.86 3mjkE1 ARG 46 HB3 0.01 0.15 0.24 -0.04 1.80 2.16 3mjkE1 ARG 46 HG2 0.01 0.04 -0.14 -0.04 1.67 1.53 3mjkE1 ARG 46 HG3 0.01 -0.02 -0.03 -0.04 1.67 1.59 3mjkE1 ARG 46 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 3mjkE1 ARG 46 HD3 0.02 -0.02 0.02 -0.04 3.22 3.21 3mjkE1 LEU 47 H 0.00 0.43 0.08 -0.55 8.37 8.33 3mjkE1 LEU 47 HA -0.00 -0.04 0.28 -0.75 4.35 3.84 3mjkE1 LEU 47 HB2 -0.01 0.07 0.11 -0.04 1.64 1.76 3mjkE1 LEU 47 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 3mjkE1 LEU 47 HG -0.00 -0.01 0.07 -0.04 1.64 1.66 3mjkE1 LEU 47 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.74 3mjkE1 LEU 47 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 3mjkE1 LEU 48 H -0.00 0.48 -0.52 -0.55 8.37 7.78 3mjkE1 LEU 48 HA -0.00 -0.07 0.44 -0.75 4.35 3.96 3mjkE1 LEU 48 HB2 -0.00 0.12 0.22 -0.04 1.64 1.94 3mjkE1 LEU 48 HB3 -0.00 -0.13 0.04 -0.04 1.64 1.50 3mjkE1 LEU 48 HG -0.01 0.13 -0.08 -0.04 1.64 1.64 3mjkE1 LEU 48 HD13 -0.00 -0.04 -0.06 -0.04 0.93 0.78 3mjkE1 LEU 48 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3mjkE1 GLU 49 H -0.00 0.44 0.08 -0.55 8.60 8.58 3mjkE1 GLU 49 HA 0.00 0.11 0.46 -0.75 4.29 4.11 3mjkE1 GLU 49 HB2 -0.00 0.13 -0.34 -0.04 2.09 1.83 3mjkE1 GLU 49 HB3 -0.00 -0.19 0.05 -0.04 1.99 1.81 3mjkE1 GLU 49 HG2 -0.00 -0.07 0.00 -0.04 2.34 2.23 3mjkE1 GLU 49 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 3mjkE1 ILE 50 H -0.00 0.09 0.06 -0.55 8.25 7.85 3mjkE1 ILE 50 HA 0.00 0.03 0.14 -0.75 4.18 3.60 3mjkE1 ILE 50 HB 0.00 0.00 -0.02 -0.04 1.89 1.83 3mjkE1 ILE 50 HG12 0.00 0.02 0.07 -0.04 1.49 1.54 3mjkE1 ILE 50 HG13 -0.00 -0.03 0.14 -0.04 1.21 1.28 3mjkE1 ILE 50 HG23 0.00 0.00 0.03 -0.04 0.93 0.93 3mjkE1 ILE 50 HD13 -0.00 -0.01 0.04 -0.04 0.88 0.87 3mjkE1 SER 87 HA 0.00 -0.05 0.19 -0.75 4.49 3.88 3mjkE1 SER 87 HB2 0.00 -0.10 0.09 -0.04 3.95 3.90 3mjkE1 SER 87 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.83 3mjkE1 ILE 88 H 0.00 0.04 0.09 -0.55 8.25 7.83 3mjkE1 ILE 88 HA 0.00 -0.00 0.42 -0.75 4.18 3.85 3mjkE1 ILE 88 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 3mjkE1 ILE 88 HG12 0.00 0.13 -0.02 -0.04 1.49 1.57 3mjkE1 ILE 88 HG13 0.00 -0.04 0.09 -0.04 1.21 1.22 3mjkE1 ILE 88 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 3mjkE1 ILE 88 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 3mjkE1 GLU 89 H 0.00 0.05 0.14 -0.55 8.60 8.24 3mjkE1 GLU 89 HA 0.00 0.15 0.59 -0.75 4.29 4.28 3mjkE1 GLU 89 HB2 0.00 0.06 0.01 -0.04 2.09 2.11 3mjkE1 GLU 89 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 3mjkE1 GLU 89 HG2 0.00 -0.08 0.11 -0.04 2.34 2.33 3mjkE1 GLU 89 HG3 0.00 0.01 -0.21 -0.04 2.34 2.10 3mjkE1 GLU 90 H 0.00 0.15 0.14 -0.55 8.60 8.35 3mjkE1 GLU 90 HA 0.00 0.01 0.51 -0.75 4.29 4.05 3mjkE1 GLU 90 HB2 0.01 0.03 0.13 -0.04 2.09 2.22 3mjkE1 GLU 90 HB3 0.01 0.02 0.12 -0.04 1.99 2.10 3mjkE1 GLU 90 HG2 0.01 0.21 -0.03 -0.04 2.34 2.49 3mjkE1 GLU 90 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 3mjkE1 ALA 91 H 0.00 0.06 0.15 -0.55 8.40 8.06 3mjkE1 ALA 91 HA 0.00 0.03 0.33 -0.75 4.34 3.95 3mjkE1 ALA 91 HB3 0.00 0.00 0.04 -0.04 1.41 1.41 3mjkE1 VAL 92 H 0.01 0.13 0.14 -0.55 8.24 7.97 3mjkE1 VAL 92 HA 0.01 0.21 0.88 -0.75 4.13 4.48 3mjkE1 VAL 92 HB 0.01 -0.07 0.11 -0.04 2.12 2.12 3mjkE1 VAL 92 HG13 0.01 0.02 -0.11 -0.04 0.97 0.85 3mjkE1 VAL 92 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 3mjkE1 PRO 93 HA 0.00 0.00 0.39 -0.51 4.44 4.33 3mjkE1 PRO 93 HB2 -0.00 0.07 -0.20 -0.04 2.28 2.11 3mjkE1 PRO 93 HB3 -0.00 -0.00 -0.06 -0.04 2.02 1.92 3mjkE1 PRO 93 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 3mjkE1 PRO 93 HG3 0.01 0.06 -0.03 -0.04 2.03 2.02 3mjkE1 PRO 93 HD2 0.02 0.10 0.17 -0.04 3.68 3.92 3mjkE1 PRO 93 HD3 0.01 0.14 0.07 -0.04 3.65 3.83 3mjkE1 ALA 94 H 0.00 0.12 0.12 -0.55 8.40 8.10 3mjkE1 ALA 94 HA 0.01 0.09 0.64 -0.75 4.34 4.32 3mjkE1 ALA 94 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3mjkE1 VAL 95 H 0.01 0.17 0.12 -0.55 8.24 7.99 3mjkE1 VAL 95 HA 0.01 0.11 0.55 -0.75 4.13 4.04 3mjkE1 VAL 95 HB 0.01 -0.03 0.09 -0.04 2.12 2.15 3mjkE1 VAL 95 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.74 3mjkE1 VAL 95 HG23 0.02 0.03 -0.01 -0.04 0.95 0.95 3mjkE1 CYS 96 H 0.01 0.17 0.15 -0.55 8.50 8.28 3mjkE1 CYS 96 HA 0.01 0.24 0.44 -0.75 4.58 4.52 3mjkE1 CYS 96 HB2 0.01 0.04 -0.19 -0.04 2.97 2.79 3mjkE1 CYS 96 HB3 0.01 -0.05 0.05 -0.04 2.97 2.94 3mjkE1 LYS 97 H 0.02 0.76 0.39 -0.55 8.42 9.03 3mjkE1 LYS 97 HA 0.02 -0.03 0.32 -0.75 4.32 3.87 3mjkE1 LYS 97 HB2 0.01 -0.15 0.12 -0.04 1.87 1.81 3mjkE1 LYS 97 HB3 0.01 0.18 -0.19 -0.04 1.79 1.75 3mjkE1 LYS 97 HG2 0.01 0.18 -0.38 -0.04 1.46 1.23 3mjkE1 LYS 97 HG3 0.01 0.00 -0.46 -0.04 1.46 0.97 3mjkE1 LYS 97 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 3mjkE1 LYS 97 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.51 3mjkE1 LYS 97 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 3mjkE1 LYS 97 HE3 0.01 0.00 -0.12 -0.04 2.99 2.84 3mjkE1 THR 98 H 0.01 0.13 0.06 -0.55 8.28 7.94 3mjkE1 THR 98 HA 0.02 0.26 0.51 -0.75 4.39 4.43 3mjkE1 THR 98 HB 0.01 -0.01 0.06 -0.04 4.32 4.33 3mjkE1 THR 98 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.93 3mjkE1 ARG 99 H -0.00 0.65 0.45 -0.55 8.46 9.00 3mjkE1 ARG 99 HA -0.00 0.11 0.79 -0.75 4.34 4.48 3mjkE1 ARG 99 HB2 -0.00 0.00 -0.00 -0.04 1.90 1.86 3mjkE1 ARG 99 HB3 -0.00 0.03 0.06 -0.04 1.80 1.84 3mjkE1 ARG 99 HG2 0.00 0.06 -0.11 -0.04 1.67 1.58 3mjkE1 ARG 99 HG3 0.00 0.04 -0.44 -0.04 1.67 1.23 3mjkE1 ARG 99 HD2 0.00 -0.04 -0.09 -0.04 3.22 3.05 3mjkE1 ARG 99 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.13 3mjkE1 THR 100 H -0.01 0.12 0.16 -0.55 8.28 8.00 3mjkE1 THR 100 HA -0.02 0.23 0.68 -0.75 4.39 4.52 3mjkE1 THR 100 HB -0.01 -0.03 0.01 -0.04 4.32 4.24 3mjkE1 THR 100 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18 3mjkE1 VAL 101 H -0.02 0.72 0.48 -0.55 8.24 8.86 3mjkE1 VAL 101 HA -0.01 0.14 0.81 -0.75 4.13 4.32 3mjkE1 VAL 101 HB -0.00 -0.06 0.15 -0.04 2.12 2.17 3mjkE1 VAL 101 HG13 -0.02 0.02 -0.19 -0.04 0.97 0.75 3mjkE1 VAL 101 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 3mjkE1 ILE 102 H 0.01 0.13 0.16 -0.55 8.25 8.00 3mjkE1 ILE 102 HA 0.02 0.29 1.05 -0.75 4.18 4.78 3mjkE1 ILE 102 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 3mjkE1 ILE 102 HG12 -0.00 -0.03 -0.04 -0.04 1.49 1.37 3mjkE1 ILE 102 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.10 3mjkE1 ILE 102 HG23 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3mjkE1 ILE 102 HD13 -0.01 0.02 -0.34 -0.04 0.88 0.51 3mjkE1 TYR 103 H 0.10 0.90 0.37 -0.55 8.29 9.10 3mjkE1 TYR 103 HA -0.03 0.15 1.00 -0.75 4.56 4.92 3mjkE1 TYR 103 HB2 -0.03 0.01 -0.10 -0.04 3.06 2.90 3mjkE1 TYR 103 HB3 -0.03 -0.02 0.05 -0.04 2.98 2.93 3mjkE1 TYR 103 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.95 3mjkE1 TYR 103 HE2 -0.00 -0.03 -0.02 -0.04 6.85 6.76 3mjkE1 GLU 104 H -0.35 0.17 0.13 -0.55 8.60 8.00 3mjkE1 GLU 104 HA -0.20 0.15 0.75 -0.75 4.29 4.23 3mjkE1 GLU 104 HB2 -0.24 -0.05 0.11 -0.04 2.09 1.87 3mjkE1 GLU 104 HB3 -0.17 0.08 -0.01 -0.04 1.99 1.85 3mjkE1 GLU 104 HG2 -0.11 -0.01 -0.07 -0.04 2.34 2.11 3mjkE1 GLU 104 HG3 -0.10 -0.00 0.01 -0.04 2.34 2.21 3mjkE1 ILE 105 H -0.18 0.54 0.21 -0.55 8.25 8.27 3mjkE1 ILE 105 HA -0.19 0.07 0.38 -0.75 4.18 3.69 3mjkE1 ILE 105 HB -0.04 -0.02 0.08 -0.04 1.89 1.87 3mjkE1 ILE 105 HG12 -0.07 0.03 -0.25 -0.04 1.49 1.15 3mjkE1 ILE 105 HG13 -0.03 0.12 -0.14 -0.04 1.21 1.12 3mjkE1 ILE 105 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.71 3mjkE1 ILE 105 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 3mjkE1 PRO 106 HA -0.06 0.04 0.50 -0.51 4.44 4.41 3mjkE1 PRO 106 HB2 0.02 -0.17 0.09 -0.04 2.28 2.19 3mjkE1 PRO 106 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 3mjkE1 PRO 106 HG2 0.07 0.01 0.12 -0.04 2.03 2.19 3mjkE1 PRO 106 HG3 -0.14 0.13 0.12 -0.04 2.03 2.10 3mjkE1 PRO 106 HD2 0.06 0.02 0.19 -0.04 3.68 3.91 3mjkE1 PRO 106 HD3 -0.30 0.25 0.34 -0.04 3.65 3.89 3mjkE1 ARG 107 H -0.01 0.18 0.21 -0.55 8.46 8.28 3mjkE1 ARG 107 HA 0.18 0.09 0.34 -0.75 4.34 4.20 3mjkE1 ARG 107 HB2 -0.08 0.06 0.16 -0.04 1.90 1.99 3mjkE1 ARG 107 HB3 -0.02 -0.07 0.17 -0.04 1.80 1.83 3mjkE1 ARG 107 HG2 0.05 0.10 -0.20 -0.04 1.67 1.58 3mjkE1 ARG 107 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.63 3mjkE1 ARG 107 HD2 -0.17 -0.04 0.07 -0.04 3.22 3.04 3mjkE1 ARG 107 HD3 -0.34 -0.03 0.16 -0.04 3.22 2.98 3mjkE1 SER 108 H 0.04 0.04 -0.19 -0.55 8.46 7.81 3mjkE1 SER 108 HA 0.08 0.15 0.14 -0.75 4.49 4.11 3mjkE1 SER 108 HB2 0.04 0.03 -0.02 -0.04 3.95 3.96 3mjkE1 SER 108 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 3mjkE1 GLN 109 H 0.05 0.12 -0.38 -0.55 8.47 7.72 3mjkE1 GLN 109 HA 0.04 0.04 0.37 -0.75 4.36 4.05 3mjkE1 GLN 109 HB2 0.06 0.15 0.08 -0.04 2.15 2.39 3mjkE1 GLN 109 HB3 0.05 -0.01 0.05 -0.04 2.02 2.06 3mjkE1 GLN 109 HG2 0.03 0.00 0.03 -0.04 2.40 2.43 3mjkE1 GLN 109 HG3 0.04 -0.10 -0.02 -0.04 2.39 2.28 3mjkE1 GLN 109 HE21 0.11 0.02 0.04 -0.04 6.97 7.09 3mjkE1 GLN 109 HE22 0.06 -0.04 0.01 -0.04 7.69 7.67 3mjkE1 VAL 110 H 0.11 0.37 -0.37 -0.55 8.24 7.80 3mjkE1 VAL 110 HA -0.01 0.06 0.57 -0.75 4.13 3.99 3mjkE1 VAL 110 HB 0.19 0.10 0.04 -0.04 2.12 2.41 3mjkE1 VAL 110 HG13 -0.31 -0.03 -0.18 -0.04 0.97 0.41 3mjkE1 VAL 110 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.82 3mjkE1 ASP 111 H 0.13 0.53 -0.12 -0.55 8.40 8.38 3mjkE1 ASP 111 HA -0.02 0.07 0.39 -0.75 4.63 4.32 3mjkE1 ASP 111 HB2 -0.26 0.19 -0.02 -0.04 2.71 2.59 3mjkE1 ASP 111 HB3 -0.21 -0.01 -0.03 -0.04 2.70 2.41 3mjkE1 PRO 112 HA 0.07 0.04 0.50 -0.51 4.44 4.54 3mjkE1 PRO 112 HB2 0.03 -0.02 -0.00 -0.04 2.28 2.25 3mjkE1 PRO 112 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 3mjkE1 PRO 112 HG2 0.02 -0.02 0.04 -0.04 2.03 2.03 3mjkE1 PRO 112 HG3 0.03 0.21 0.04 -0.04 2.03 2.27 3mjkE1 PRO 112 HD2 0.02 -0.01 0.18 -0.04 3.68 3.83 3mjkE1 PRO 112 HD3 0.02 0.24 0.08 -0.04 3.65 3.94 3mjkE1 THR 113 H 0.05 0.06 -0.20 -0.55 8.28 7.64 3mjkE1 THR 113 HA 0.04 0.07 0.43 -0.75 4.39 4.18 3mjkE1 THR 113 HB 0.03 -0.02 0.05 -0.04 4.32 4.34 3mjkE1 THR 113 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.02 3mjkE1 SER 114 H 0.15 0.18 -0.15 -0.55 8.46 8.10 3mjkE1 SER 114 HA 0.08 0.22 0.84 -0.75 4.49 4.89 3mjkE1 SER 114 HB2 0.13 -0.16 0.12 -0.04 3.95 4.00 3mjkE1 SER 114 HB3 0.09 0.05 -0.14 -0.04 3.93 3.89 3mjkE1 ALA 115 H 0.05 0.08 0.14 -0.55 8.40 8.13 3mjkE1 ALA 115 HA -0.35 0.22 0.71 -0.75 4.34 4.16 3mjkE1 ALA 115 HB3 -0.09 0.03 0.02 -0.04 1.41 1.33 3mjkE1 ASN 116 H 0.10 0.05 0.04 -0.55 8.53 8.18 3mjkE1 ASN 116 HA -0.04 0.20 0.68 -0.75 4.76 4.84 3mjkE1 ASN 116 HB2 0.05 0.03 0.22 -0.04 2.88 3.14 3mjkE1 ASN 116 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 3mjkE1 ASN 116 HD21 0.10 0.01 0.01 -0.04 7.03 7.10 3mjkE1 ASN 116 HD22 0.08 0.02 0.10 -0.04 7.74 7.89 3mjkE1 PHE 117 H -0.49 0.21 -0.52 -0.55 8.34 6.99 3mjkE1 PHE 117 HA 0.05 0.29 1.00 -0.75 4.62 5.21 3mjkE1 PHE 117 HB2 0.04 0.09 -0.07 -0.04 3.15 3.17 3mjkE1 PHE 117 HB3 0.04 -0.06 -0.24 -0.04 3.06 2.75 3mjkE1 PHE 117 HD2 0.03 -0.07 -0.41 -0.04 7.28 6.79 3mjkE1 PHE 117 HE2 0.01 0.18 -0.16 -0.04 7.38 7.37 3mjkE1 PHE 117 HZ 0.01 0.17 0.01 -0.04 7.32 7.46 3mjkE1 LEU 118 H 0.23 0.62 0.32 -0.55 8.37 8.99 3mjkE1 LEU 118 HA 0.04 0.14 0.89 -0.75 4.35 4.67 3mjkE1 LEU 118 HB2 0.09 0.01 0.02 -0.04 1.64 1.72 3mjkE1 LEU 118 HB3 0.14 -0.06 0.04 -0.04 1.64 1.72 3mjkE1 LEU 118 HG 0.04 0.02 0.04 -0.04 1.64 1.71 3mjkE1 LEU 118 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 3mjkE1 LEU 118 HD23 0.15 -0.05 -0.03 -0.04 0.89 0.92 3mjkE1 ILE 119 H 0.11 0.17 0.18 -0.55 8.25 8.17 3mjkE1 ILE 119 HA 0.21 0.42 1.08 -0.75 4.18 5.13 3mjkE1 ILE 119 HB 0.08 -0.04 0.09 -0.04 1.89 1.98 3mjkE1 ILE 119 HG12 0.30 0.05 -0.14 -0.04 1.49 1.66 3mjkE1 ILE 119 HG13 0.32 -0.07 -0.22 -0.04 1.21 1.20 3mjkE1 ILE 119 HG23 0.06 0.02 -0.25 -0.04 0.93 0.72 3mjkE1 ILE 119 HD13 0.19 0.00 -0.14 -0.04 0.88 0.89 3mjkE1 TRP 120 H 0.24 0.43 0.22 -0.55 7.97 8.32 3mjkE1 TRP 120 HA 0.03 0.01 0.61 -0.75 4.62 4.52 3mjkE1 TRP 120 HB2 0.04 0.02 -0.26 -0.04 3.23 2.99 3mjkE1 TRP 120 HB3 0.03 -0.03 0.05 -0.04 3.23 3.25 3mjkE1 TRP 120 HD1 0.02 0.03 0.04 -0.04 7.22 7.26 3mjkE1 TRP 120 HE1 0.01 -0.01 0.04 -0.04 10.20 10.20 3mjkE1 TRP 120 HE3 0.02 -0.03 -0.45 -0.04 7.59 7.09 3mjkE1 TRP 120 HZ2 0.01 -0.01 0.02 -0.04 7.44 7.42 3mjkE1 TRP 120 HZ3 0.02 0.00 -0.04 -0.04 7.13 7.07 3mjkE1 TRP 120 HH2 0.02 -0.01 0.00 -0.04 7.19 7.16 3mjkE1 PRO 121 HA -1.86 0.09 0.44 -0.51 4.44 2.60 3mjkE1 PRO 121 HB2 -0.61 0.17 0.12 -0.04 2.28 1.92 3mjkE1 PRO 121 HB3 -1.39 -0.00 0.16 -0.04 2.02 0.75 3mjkE1 PRO 121 HG2 -0.26 0.01 -0.01 -0.04 2.03 1.72 3mjkE1 PRO 121 HG3 -0.32 0.04 0.09 -0.04 2.03 1.80 3mjkE1 PRO 121 HD2 -0.09 0.08 0.21 -0.04 3.68 3.83 3mjkE1 PRO 121 HD3 -0.25 0.10 0.41 -0.04 3.65 3.86 3mjkE1 PRO 122 HA -0.08 0.11 0.54 -0.51 4.44 4.50 3mjkE1 PRO 122 HB2 -0.06 -0.03 0.11 -0.04 2.28 2.26 3mjkE1 PRO 122 HB3 -0.02 0.19 0.21 -0.04 2.02 2.36 3mjkE1 PRO 122 HG2 -0.12 0.00 0.09 -0.04 2.03 1.96 3mjkE1 PRO 122 HG3 -0.02 0.02 0.13 -0.04 2.03 2.12 3mjkE1 PRO 122 HD2 -0.52 0.07 0.28 -0.04 3.68 3.47 3mjkE1 PRO 122 HD3 -0.34 0.15 0.30 -0.04 3.65 3.72 3mjkE1 CYS 123 H -0.22 0.17 -0.05 -0.55 8.50 7.86 3mjkE1 CYS 123 HA -0.11 0.24 0.88 -0.75 4.58 4.83 3mjkE1 CYS 123 HB2 -0.09 -0.06 -0.07 -0.04 2.97 2.72 3mjkE1 CYS 123 HB3 -0.07 0.02 -0.05 -0.04 2.97 2.83 3mjkE1 VAL 124 H 0.01 0.66 0.34 -0.55 8.24 8.70 3mjkE1 VAL 124 HA -0.06 0.12 0.73 -0.75 4.13 4.17 3mjkE1 VAL 124 HB -0.01 0.03 0.12 -0.04 2.12 2.22 3mjkE1 VAL 124 HG13 -0.07 -0.01 -0.30 -0.04 0.97 0.55 3mjkE1 VAL 124 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 3mjkE1 GLU 125 H -0.02 0.12 0.18 -0.55 8.60 8.34 3mjkE1 GLU 125 HA 0.00 0.30 0.85 -0.75 4.29 4.69 3mjkE1 GLU 125 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 3mjkE1 GLU 125 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 3mjkE1 GLU 125 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 3mjkE1 GLU 125 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.28 3mjkE1 VAL 126 H -0.01 0.49 0.36 -0.55 8.24 8.53 3mjkE1 VAL 126 HA -0.04 0.07 0.61 -0.75 4.13 4.02 3mjkE1 VAL 126 HB -0.10 0.16 0.06 -0.04 2.12 2.20 3mjkE1 VAL 126 HG13 -0.07 -0.03 -0.37 -0.04 0.97 0.46 3mjkE1 VAL 126 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 3mjkE1 LYS 127 H -0.05 0.14 0.18 -0.55 8.42 8.14 3mjkE1 LYS 127 HA -0.04 0.21 0.61 -0.75 4.32 4.34 3mjkE1 LYS 127 HB2 -0.02 0.03 0.17 -0.04 1.87 2.00 3mjkE1 LYS 127 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.73 3mjkE1 LYS 127 HG2 -0.02 -0.08 -0.08 -0.04 1.46 1.23 3mjkE1 LYS 127 HG3 -0.02 0.04 -0.04 -0.04 1.46 1.40 3mjkE1 LYS 127 HD2 -0.01 0.03 -0.32 -0.04 1.69 1.35 3mjkE1 LYS 127 HD3 -0.02 -0.06 -0.30 -0.04 1.68 1.26 3mjkE1 LYS 127 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 3mjkE1 LYS 127 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 3mjkE1 ARG 128 H -0.06 0.74 0.44 -0.55 8.46 9.03 3mjkE1 ARG 128 HA -0.43 0.05 0.83 -0.75 4.34 4.03 3mjkE1 ARG 128 HB2 -0.10 0.02 -0.06 -0.04 1.90 1.72 3mjkE1 ARG 128 HB3 -0.22 0.05 0.01 -0.04 1.80 1.60 3mjkE1 ARG 128 HG2 -0.20 -0.04 -0.62 -0.04 1.67 0.78 3mjkE1 ARG 128 HG3 -0.14 -0.01 -0.13 -0.04 1.67 1.34 3mjkE1 ARG 128 HD2 -0.54 -0.02 -0.01 -0.04 3.22 2.60 3mjkE1 ARG 128 HD3 -0.93 -0.00 0.05 -0.04 3.22 2.30 3mjkE1 CYS 129 H 0.38 0.13 0.09 -0.55 8.50 8.55 3mjkE1 CYS 129 HA 0.07 0.17 0.43 -0.75 4.58 4.49 3mjkE1 CYS 129 HB2 0.18 0.05 0.02 -0.04 2.97 3.18 3mjkE1 CYS 129 HB3 0.07 0.04 -0.30 -0.04 2.97 2.73 3mjkE1 THR 130 H 0.03 0.75 0.45 -0.55 8.28 8.95 3mjkE1 THR 130 HA 0.02 0.16 0.81 -0.75 4.39 4.62 3mjkE1 THR 130 HB 0.01 -0.08 0.08 -0.04 4.32 4.29 3mjkE1 THR 130 HG23 -0.00 0.01 -0.31 -0.04 1.22 0.88 3mjkE1 GLY 131 H 0.01 0.09 0.14 -0.55 8.43 8.12 3mjkE1 GLY 131 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 3mjkE1 GLY 131 HA3 0.01 0.36 0.49 -0.51 4.01 4.36 3mjkE1 CYS 132 H 0.00 0.59 0.11 -0.55 8.50 8.65 3mjkE1 CYS 132 HA 0.00 0.14 0.85 -0.75 4.58 4.82 3mjkE1 CYS 132 HB2 -0.00 -0.01 -0.06 -0.04 2.97 2.85 3mjkE1 CYS 132 HB3 -0.00 0.12 0.08 -0.04 2.97 3.13 3mjkE1 CYS 133 H -0.00 0.33 0.17 -0.55 8.50 8.44 3mjkE1 CYS 133 HA -0.01 0.11 0.79 -0.75 4.58 4.73 3mjkE1 CYS 133 HB2 -0.00 0.24 0.01 -0.04 2.97 3.17 3mjkE1 CYS 133 HB3 -0.01 0.01 0.06 -0.04 2.97 2.99 3mjkE1 ASN 134 H -0.02 0.19 0.09 -0.55 8.53 8.25 3mjkE1 ASN 134 HA -0.02 0.02 0.26 -0.75 4.76 4.26 3mjkE1 ASN 134 HB2 -0.02 0.03 -0.17 -0.04 2.88 2.68 3mjkE1 ASN 134 HB3 -0.03 -0.05 -0.05 -0.04 2.79 2.62 3mjkE1 ASN 134 HD21 -0.05 0.02 0.03 -0.04 7.03 6.99 3mjkE1 ASN 134 HD22 -0.03 0.37 0.02 -0.04 7.74 8.05 3mjkE1 THR 135 H -0.01 0.06 -0.41 -0.55 8.28 7.38 3mjkE1 THR 135 HA -0.01 0.20 0.93 -0.75 4.39 4.76 3mjkE1 THR 135 HB -0.01 -0.16 0.08 -0.04 4.32 4.19 3mjkE1 THR 135 HG23 -0.01 0.07 -0.12 -0.04 1.22 1.12 3mjkE1 SER 136 H -0.00 0.13 0.17 -0.55 8.46 8.21 3mjkE1 SER 136 HA -0.00 0.18 0.51 -0.75 4.49 4.42 3mjkE1 SER 136 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 3mjkE1 SER 136 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 3mjkE1 SER 137 H -0.00 -0.03 -0.20 -0.55 8.46 7.68 3mjkE1 SER 137 HA -0.00 0.12 0.37 -0.75 4.49 4.22 3mjkE1 SER 137 HB2 -0.00 0.04 0.08 -0.04 3.95 4.02 3mjkE1 SER 137 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 3mjkE1 VAL 138 H -0.00 0.35 -0.68 -0.55 8.24 7.35 3mjkE1 VAL 138 HA -0.00 0.20 0.83 -0.75 4.13 4.41 3mjkE1 VAL 138 HB -0.00 -0.06 -0.04 -0.04 2.12 1.97 3mjkE1 VAL 138 HG13 -0.00 0.05 -0.18 -0.04 0.97 0.79 3mjkE1 VAL 138 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.64 3mjkE1 LYS 139 H -0.00 0.29 0.14 -0.55 8.42 8.29 3mjkE1 LYS 139 HA 0.00 0.22 1.01 -0.75 4.32 4.80 3mjkE1 LYS 139 HB2 0.00 -0.00 -0.08 -0.04 1.87 1.75 3mjkE1 LYS 139 HB3 0.01 0.03 0.00 -0.04 1.79 1.79 3mjkE1 LYS 139 HG2 0.01 -0.01 -0.07 -0.04 1.46 1.35 3mjkE1 LYS 139 HG3 0.00 0.09 -0.20 -0.04 1.46 1.32 3mjkE1 LYS 139 HD2 0.00 0.03 -0.14 -0.04 1.69 1.54 3mjkE1 LYS 139 HD3 0.00 -0.23 -0.32 -0.04 1.68 1.09 3mjkE1 LYS 139 HE2 -0.00 -0.01 0.08 -0.04 2.99 3.02 3mjkE1 LYS 139 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3mjkE1 CYS 140 H 0.01 0.20 0.05 -0.55 8.50 8.22 3mjkE1 CYS 140 HA 0.01 0.06 0.38 -0.75 4.58 4.27 3mjkE1 CYS 140 HB2 0.01 0.01 -0.28 -0.04 2.97 2.67 3mjkE1 CYS 140 HB3 0.02 0.06 -0.05 -0.04 2.97 2.96 3mjkE1 GLN 141 H -0.00 0.64 0.39 -0.55 8.47 8.95 3mjkE1 GLN 141 HA -0.01 0.18 0.81 -0.75 4.36 4.59 3mjkE1 GLN 141 HB2 -0.02 -0.04 -0.04 -0.04 2.15 2.01 3mjkE1 GLN 141 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 3mjkE1 GLN 141 HG2 -0.01 0.22 -0.03 -0.04 2.40 2.54 3mjkE1 GLN 141 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.30 3mjkE1 GLN 141 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3mjkE1 GLN 141 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3mjkE1 PRO 142 HA -0.09 0.20 0.92 -0.51 4.44 4.96 3mjkE1 PRO 142 HB2 -0.45 -0.00 -0.03 -0.04 2.28 1.75 3mjkE1 PRO 142 HB3 -0.57 -0.05 0.10 -0.04 2.02 1.47 3mjkE1 PRO 142 HG2 -0.26 0.03 0.08 -0.04 2.03 1.84 3mjkE1 PRO 142 HG3 -0.64 0.03 0.05 -0.04 2.03 1.43 3mjkE1 PRO 142 HD2 -0.08 0.10 0.25 -0.04 3.68 3.90 3mjkE1 PRO 142 HD3 -0.07 0.19 0.18 -0.04 3.65 3.90 3mjkE1 SER 143 H -0.06 0.47 0.09 -0.55 8.46 8.40 3mjkE1 SER 143 HA -0.05 0.20 0.72 -0.75 4.49 4.60 3mjkE1 SER 143 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.87 3mjkE1 SER 143 HB3 -0.03 0.03 -0.18 -0.04 3.93 3.71 3mjkE1 ARG 144 H -0.07 0.15 0.16 -0.55 8.46 8.15 3mjkE1 ARG 144 HA -0.04 0.23 0.83 -0.75 4.34 4.61 3mjkE1 ARG 144 HB2 -0.02 -0.16 0.06 -0.04 1.90 1.74 3mjkE1 ARG 144 HB3 -0.01 0.07 -0.06 -0.04 1.80 1.76 3mjkE1 ARG 144 HG2 -0.02 0.12 -0.02 -0.04 1.67 1.72 3mjkE1 ARG 144 HG3 -0.02 -0.05 -0.29 -0.04 1.67 1.28 3mjkE1 ARG 144 HD2 -0.01 -0.02 -0.11 -0.04 3.22 3.04 3mjkE1 ARG 144 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 3mjkE1 VAL 145 H -0.07 0.28 0.16 -0.55 8.24 8.06 3mjkE1 VAL 145 HA -0.02 0.23 1.18 -0.75 4.13 4.77 3mjkE1 VAL 145 HB -0.08 0.04 0.04 -0.04 2.12 2.08 3mjkE1 VAL 145 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.57 3mjkE1 VAL 145 HG23 -0.37 0.01 -0.22 -0.04 0.95 0.32 3mjkE1 HIS 146 H 0.00 0.87 0.41 -0.55 8.41 9.15 3mjkE1 HIS 146 HA -0.09 0.13 0.90 -0.75 4.63 4.82 3mjkE1 HIS 146 HB2 -0.04 -0.01 -0.10 -0.04 3.26 3.07 3mjkE1 HIS 146 HB3 -0.05 -0.03 0.06 -0.04 3.20 3.14 3mjkE1 HIS 146 HD2 -0.02 -0.04 -0.26 -0.04 6.97 6.61 3mjkE1 HIS 146 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69 3mjkE1 HIS 147 H -0.39 0.24 0.22 -0.55 8.41 7.93 3mjkE1 HIS 147 HA -0.11 0.35 1.10 -0.75 4.63 5.22 3mjkE1 HIS 147 HB2 -0.13 -0.04 0.10 -0.04 3.26 3.16 3mjkE1 HIS 147 HB3 -0.10 0.02 -0.00 -0.04 3.20 3.07 3mjkE1 HIS 147 HD2 -0.06 0.05 -0.06 -0.04 6.97 6.87 3mjkE1 HIS 147 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.61 3mjkE1 ARG 148 H 0.01 0.58 0.38 -0.55 8.46 8.87 3mjkE1 ARG 148 HA -0.06 0.11 0.69 -0.75 4.34 4.32 3mjkE1 ARG 148 HB2 0.05 -0.01 0.17 -0.04 1.90 2.06 3mjkE1 ARG 148 HB3 -0.03 -0.00 -0.30 -0.04 1.80 1.43 3mjkE1 ARG 148 HG2 0.06 -0.02 -0.14 -0.04 1.67 1.53 3mjkE1 ARG 148 HG3 0.04 0.11 -0.34 -0.04 1.67 1.44 3mjkE1 ARG 148 HD2 0.12 0.01 -0.03 -0.04 3.22 3.28 3mjkE1 ARG 148 HD3 0.22 -0.04 -0.11 -0.04 3.22 3.26 3mjkE1 SER 149 H 0.01 0.17 0.22 -0.55 8.46 8.32 3mjkE1 SER 149 HA 0.01 0.42 1.18 -0.75 4.49 5.35 3mjkE1 SER 149 HB2 0.01 -0.04 0.03 -0.04 3.95 3.90 3mjkE1 SER 149 HB3 0.01 0.04 0.02 -0.04 3.93 3.96 3mjkE1 VAL 150 H 0.02 0.67 0.43 -0.55 8.24 8.81 3mjkE1 VAL 150 HA 0.02 0.11 0.76 -0.75 4.13 4.27 3mjkE1 VAL 150 HB 0.02 0.03 0.08 -0.04 2.12 2.21 3mjkE1 VAL 150 HG13 0.02 -0.01 -0.25 -0.04 0.97 0.68 3mjkE1 VAL 150 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 3mjkE1 LYS 151 H 0.03 0.16 0.21 -0.55 8.42 8.27 3mjkE1 LYS 151 HA 0.03 0.49 1.26 -0.75 4.32 5.35 3mjkE1 LYS 151 HB2 0.04 0.04 0.09 -0.04 1.87 2.00 3mjkE1 LYS 151 HB3 0.03 -0.06 -0.05 -0.04 1.79 1.67 3mjkE1 LYS 151 HG2 0.04 -0.07 0.13 -0.04 1.46 1.52 3mjkE1 LYS 151 HG3 0.06 0.03 -0.05 -0.04 1.46 1.47 3mjkE1 LYS 151 HD2 0.04 0.01 -0.03 -0.04 1.69 1.66 3mjkE1 LYS 151 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3mjkE1 LYS 151 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 3mjkE1 LYS 151 HE3 0.05 0.01 -0.02 -0.04 2.99 2.98 3mjkE1 VAL 152 H 0.05 0.38 0.36 -0.55 8.24 8.48 3mjkE1 VAL 152 HA 0.09 0.21 0.84 -0.75 4.13 4.52 3mjkE1 VAL 152 HB 0.06 0.01 -0.10 -0.04 2.12 2.05 3mjkE1 VAL 152 HG13 0.02 -0.00 -0.29 -0.04 0.97 0.66 3mjkE1 VAL 152 HG23 0.05 0.01 -0.25 -0.04 0.95 0.72 3mjkE1 ALA 153 H 0.20 0.61 0.34 -0.55 8.40 9.00 3mjkE1 ALA 153 HA 0.09 0.18 0.95 -0.75 4.34 4.81 3mjkE1 ALA 153 HB3 0.18 -0.02 0.03 -0.04 1.41 1.55 3mjkE1 LYS 154 H 0.05 0.80 0.30 -0.55 8.42 9.01 3mjkE1 LYS 154 HA 0.12 0.22 0.90 -0.75 4.32 4.81 3mjkE1 LYS 154 HB2 -0.09 -0.01 -0.01 -0.04 1.87 1.72 3mjkE1 LYS 154 HB3 -0.05 -0.04 0.23 -0.04 1.79 1.89 3mjkE1 LYS 154 HG2 -0.06 -0.02 -0.28 -0.04 1.46 1.06 3mjkE1 LYS 154 HG3 -0.38 0.01 -0.11 -0.04 1.46 0.94 3mjkE1 LYS 154 HD2 -0.43 0.08 -0.11 -0.04 1.69 1.18 3mjkE1 LYS 154 HD3 -0.20 -0.05 -0.08 -0.04 1.68 1.31 3mjkE1 LYS 154 HE2 -0.24 -0.04 -0.17 -0.04 2.99 2.50 3mjkE1 LYS 154 HE3 -1.55 0.00 -0.18 -0.04 2.99 1.22 3mjkE1 VAL 155 H 0.18 0.83 0.25 -0.55 8.24 8.95 3mjkE1 VAL 155 HA 0.09 0.19 0.90 -0.75 4.13 4.56 3mjkE1 VAL 155 HB 0.15 -0.09 0.14 -0.04 2.12 2.28 3mjkE1 VAL 155 HG13 0.14 -0.01 -0.12 -0.04 0.97 0.94 3mjkE1 VAL 155 HG23 0.11 0.01 -0.12 -0.04 0.95 0.91 3mjkE1 GLU 156 H 0.09 0.86 0.52 -0.55 8.60 9.53 3mjkE1 GLU 156 HA 0.19 0.16 0.90 -0.75 4.29 4.78 3mjkE1 GLU 156 HB2 0.06 0.07 -0.04 -0.04 2.09 2.14 3mjkE1 GLU 156 HB3 0.08 -0.04 -0.12 -0.04 1.99 1.88 3mjkE1 GLU 156 HG2 0.15 0.05 0.02 -0.04 2.34 2.52 3mjkE1 GLU 156 HG3 0.19 0.06 -0.21 -0.04 2.34 2.34 3mjkE1 TYR 157 H 0.22 0.27 0.17 -0.55 8.29 8.40 3mjkE1 TYR 157 HA 0.02 0.46 0.94 -0.75 4.56 5.23 3mjkE1 TYR 157 HB2 0.02 -0.00 0.07 -0.04 3.06 3.11 3mjkE1 TYR 157 HB3 0.02 -0.11 -0.08 -0.04 2.98 2.77 3mjkE1 TYR 157 HD2 0.02 -0.10 -0.39 -0.04 7.15 6.63 3mjkE1 TYR 157 HE2 0.00 0.04 -0.13 -0.04 6.85 6.73 3mjkE1 VAL 158 H -0.05 0.64 0.10 -0.55 8.24 8.38 3mjkE1 VAL 158 HA 0.05 0.11 0.92 -0.75 4.13 4.45 3mjkE1 VAL 158 HB 0.02 0.01 -0.13 -0.04 2.12 1.98 3mjkE1 VAL 158 HG13 -0.02 0.02 -0.00 -0.04 0.97 0.93 3mjkE1 VAL 158 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 3mjkE1 ARG 159 H 0.04 0.17 0.10 -0.55 8.46 8.22 3mjkE1 ARG 159 HA 0.03 0.03 0.33 -0.75 4.34 3.98 3mjkE1 ARG 159 HB2 -0.00 0.27 -0.14 -0.04 1.90 1.99 3mjkE1 ARG 159 HB3 0.00 0.02 0.29 -0.04 1.80 2.07 3mjkE1 ARG 159 HG2 0.00 0.02 -0.01 -0.04 1.67 1.65 3mjkE1 ARG 159 HG3 0.01 0.00 0.04 -0.04 1.67 1.69 3mjkE1 ARG 159 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 3mjkE1 ARG 159 HD3 0.01 -0.00 -0.21 -0.04 3.22 2.98 3mjkE1 LYS 160 H 0.10 0.06 -0.12 -0.55 8.42 7.90 3mjkE1 LYS 160 HA 0.25 -0.00 0.19 -0.75 4.32 4.01 3mjkE1 LYS 160 HB2 0.05 0.03 -0.41 -0.04 1.87 1.49 3mjkE1 LYS 160 HB3 0.07 0.04 0.14 -0.04 1.79 2.00 3mjkE1 LYS 160 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.43 3mjkE1 LYS 160 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 3mjkE1 LYS 160 HD2 0.12 0.02 0.06 -0.04 1.69 1.85 3mjkE1 LYS 160 HD3 0.17 -0.00 0.03 -0.04 1.68 1.84 3mjkE1 LYS 160 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 3mjkE1 LYS 160 HE3 0.03 -0.00 0.00 -0.04 2.99 2.98 3mjkE1 LYS 161 H -0.05 0.14 -1.01 -0.55 8.42 6.94 3mjkE1 LYS 161 HA -0.21 0.21 0.93 -0.75 4.32 4.49 3mjkE1 LYS 161 HB2 -0.09 0.14 0.06 -0.04 1.87 1.93 3mjkE1 LYS 161 HB3 -0.13 0.04 0.01 -0.04 1.79 1.68 3mjkE1 LYS 161 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 3mjkE1 LYS 161 HG3 -0.04 0.16 -0.02 -0.04 1.46 1.52 3mjkE1 LYS 161 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 3mjkE1 LYS 161 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 3mjkE1 LYS 161 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3mjkE1 LYS 161 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.94 3mjkE1 PRO 162 HA -0.73 0.14 0.62 -0.51 4.44 3.96 3mjkE1 PRO 162 HB2 -0.15 -0.01 0.07 -0.04 2.28 2.15 3mjkE1 PRO 162 HB3 -0.17 0.01 0.05 -0.04 2.02 1.88 3mjkE1 PRO 162 HG2 -0.12 0.02 0.08 -0.04 2.03 1.98 3mjkE1 PRO 162 HG3 -0.33 0.04 0.04 -0.04 2.03 1.73 3mjkE1 PRO 162 HD2 -0.18 0.09 0.23 -0.04 3.68 3.77 3mjkE1 PRO 162 HD3 -0.25 0.19 0.28 -0.04 3.65 3.83 3mjkE1 LYS 163 H -0.11 0.88 0.47 -0.55 8.42 9.11 3mjkE1 LYS 163 HA -0.06 0.13 0.90 -0.75 4.32 4.53 3mjkE1 LYS 163 HB2 -0.04 -0.01 -0.09 -0.04 1.87 1.69 3mjkE1 LYS 163 HB3 -0.01 -0.02 -0.08 -0.04 1.79 1.63 3mjkE1 LYS 163 HG2 -0.03 -0.05 -0.09 -0.04 1.46 1.25 3mjkE1 LYS 163 HG3 -0.04 0.00 0.01 -0.04 1.46 1.39 3mjkE1 LYS 163 HD2 -0.10 0.44 -0.57 -0.04 1.69 1.42 3mjkE1 LYS 163 HD3 -0.09 -0.04 -0.32 -0.04 1.68 1.19 3mjkE1 LYS 163 HE2 -0.04 -0.06 -0.05 -0.04 2.99 2.80 3mjkE1 LYS 163 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.87 3mjkE1 LEU 164 H -0.02 0.24 0.13 -0.55 8.37 8.17 3mjkE1 LEU 164 HA 0.03 0.39 1.10 -0.75 4.35 5.11 3mjkE1 LEU 164 HB2 0.01 -0.03 -0.14 -0.04 1.64 1.43 3mjkE1 LEU 164 HB3 -0.00 -0.01 0.09 -0.04 1.64 1.67 3mjkE1 LEU 164 HG 0.05 0.01 -0.19 -0.04 1.64 1.48 3mjkE1 LEU 164 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3mjkE1 LEU 164 HD23 0.03 -0.00 -0.36 -0.04 0.89 0.52 3mjkE1 LYS 165 H 0.01 0.54 0.29 -0.55 8.42 8.70 3mjkE1 LYS 165 HA 0.00 0.14 0.92 -0.75 4.32 4.62 3mjkE1 LYS 165 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 3mjkE1 LYS 165 HB3 -0.02 -0.04 -0.06 -0.04 1.79 1.64 3mjkE1 LYS 165 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 3mjkE1 LYS 165 HG3 -0.03 0.14 -0.37 -0.04 1.46 1.16 3mjkE1 LYS 165 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 3mjkE1 LYS 165 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 3mjkE1 LYS 165 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 3mjkE1 LYS 165 HE3 -0.06 0.02 -0.06 -0.04 2.99 2.84 3mjkE1 GLU 166 H 0.01 0.12 0.18 -0.55 8.60 8.36 3mjkE1 GLU 166 HA 0.03 0.31 0.96 -0.75 4.29 4.84 3mjkE1 GLU 166 HB2 0.02 -0.05 0.12 -0.04 2.09 2.13 3mjkE1 GLU 166 HB3 0.03 0.05 0.08 -0.04 1.99 2.11 3mjkE1 GLU 166 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 3mjkE1 GLU 166 HG3 0.03 -0.08 -0.04 -0.04 2.34 2.21 3mjkE1 VAL 167 H 0.02 0.43 0.34 -0.55 8.24 8.48 3mjkE1 VAL 167 HA -0.01 0.16 0.89 -0.75 4.13 4.41 3mjkE1 VAL 167 HB -0.01 -0.04 -0.07 -0.04 2.12 1.96 3mjkE1 VAL 167 HG13 -0.03 0.06 0.06 -0.04 0.97 1.02 3mjkE1 VAL 167 HG23 -0.06 0.02 -0.26 -0.04 0.95 0.61 3mjkE1 GLN 168 H -0.00 0.18 0.17 -0.55 8.47 8.27 3mjkE1 GLN 168 HA 0.02 0.29 0.98 -0.75 4.36 4.89 3mjkE1 GLN 168 HB2 0.00 -0.04 0.00 -0.04 2.15 2.08 3mjkE1 GLN 168 HB3 0.00 -0.01 0.14 -0.04 2.02 2.12 3mjkE1 GLN 168 HG2 0.00 -0.02 -0.20 -0.04 2.40 2.15 3mjkE1 GLN 168 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 3mjkE1 GLN 168 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 3mjkE1 GLN 168 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 3mjkE1 VAL 169 H 0.02 0.80 0.43 -0.55 8.24 8.94 3mjkE1 VAL 169 HA 0.03 0.19 0.91 -0.75 4.13 4.51 3mjkE1 VAL 169 HB 0.05 0.00 -0.06 -0.04 2.12 2.07 3mjkE1 VAL 169 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.90 3mjkE1 VAL 169 HG23 0.05 0.00 -0.30 -0.04 0.95 0.65 3mjkE1 ARG 170 H 0.03 0.16 0.16 -0.55 8.46 8.27 3mjkE1 ARG 170 HA -0.00 0.31 1.02 -0.75 4.34 4.91 3mjkE1 ARG 170 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.93 3mjkE1 ARG 170 HB3 -0.05 0.02 -0.03 -0.04 1.80 1.70 3mjkE1 ARG 170 HG2 -0.06 -0.01 -0.05 -0.04 1.67 1.51 3mjkE1 ARG 170 HG3 -0.03 0.02 -0.13 -0.04 1.67 1.49 3mjkE1 ARG 170 HD2 0.00 -0.20 -0.28 -0.04 3.22 2.70 3mjkE1 ARG 170 HD3 -0.01 0.03 -0.00 -0.04 3.22 3.20 3mjkE1 LEU 171 H -0.01 0.74 0.38 -0.55 8.37 8.94 3mjkE1 LEU 171 HA -0.24 0.15 0.88 -0.75 4.35 4.40 3mjkE1 LEU 171 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 3mjkE1 LEU 171 HB3 -0.09 0.03 -0.08 -0.04 1.64 1.47 3mjkE1 LEU 171 HG 0.01 -0.01 -0.31 -0.04 1.64 1.29 3mjkE1 LEU 171 HD13 0.00 0.01 -0.13 -0.04 0.93 0.77 3mjkE1 LEU 171 HD23 0.01 0.06 -0.22 -0.04 0.89 0.69 3mjkE1 GLU 172 H -0.25 0.20 0.14 -0.55 8.60 8.14 3mjkE1 GLU 172 HA 0.03 0.30 1.08 -0.75 4.29 4.95 3mjkE1 GLU 172 HB2 0.15 -0.02 -0.01 -0.04 2.09 2.16 3mjkE1 GLU 172 HB3 -0.08 -0.02 0.12 -0.04 1.99 1.97 3mjkE1 GLU 172 HG2 0.05 0.00 -0.28 -0.04 2.34 2.07 3mjkE1 GLU 172 HG3 -0.18 0.03 -0.02 -0.04 2.34 2.13 3mjkE1 GLU 173 H -0.03 0.70 0.39 -0.55 8.60 9.12 3mjkE1 GLU 173 HA -0.09 0.32 1.08 -0.75 4.29 4.85 3mjkE1 GLU 173 HB2 0.07 -0.05 0.04 -0.04 2.09 2.10 3mjkE1 GLU 173 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 3mjkE1 GLU 173 HG2 -0.04 0.12 -0.29 -0.04 2.34 2.08 3mjkE1 GLU 173 HG3 0.04 0.01 -0.21 -0.04 2.34 2.14 3mjkE1 HIS 174 H -0.01 0.72 0.26 -0.55 8.41 8.83 3mjkE1 HIS 174 HA -0.04 0.19 1.04 -0.75 4.63 5.05 3mjkE1 HIS 174 HB2 -0.02 -0.07 -0.07 -0.04 3.26 3.06 3mjkE1 HIS 174 HB3 -0.02 0.01 0.05 -0.04 3.20 3.20 3mjkE1 HIS 174 HD2 -0.07 0.02 -0.53 -0.04 6.97 6.34 3mjkE1 HIS 174 HE1 -0.01 0.08 0.05 -0.04 7.75 7.83 3mjkE1 LEU 175 H 0.02 0.74 0.38 -0.55 8.37 8.96 3mjkE1 LEU 175 HA 0.01 0.20 0.92 -0.75 4.35 4.72 3mjkE1 LEU 175 HB2 -0.01 -0.02 -0.05 -0.04 1.64 1.53 3mjkE1 LEU 175 HB3 -0.02 -0.00 0.03 -0.04 1.64 1.61 3mjkE1 LEU 175 HG 0.02 0.01 -0.38 -0.04 1.64 1.24 3mjkE1 LEU 175 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.70 3mjkE1 LEU 175 HD23 -0.05 0.05 -0.26 -0.04 0.89 0.59 3mjkE1 GLU 176 H -0.00 0.22 0.30 -0.55 8.60 8.58 3mjkE1 GLU 176 HA 0.00 0.16 0.63 -0.75 4.29 4.33 3mjkE1 GLU 176 HB2 -0.02 -0.13 -0.03 -0.04 2.09 1.87 3mjkE1 GLU 176 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 3mjkE1 GLU 176 HG2 -0.01 0.06 0.12 -0.04 2.34 2.47 3mjkE1 GLU 176 HG3 -0.01 0.07 -0.51 -0.04 2.34 1.85 3mjkE1 CYS 177 H -0.00 0.31 0.20 -0.55 8.50 8.47 3mjkE1 CYS 177 HA -0.02 0.15 1.04 -0.75 4.58 5.00 3mjkE1 CYS 177 HB2 0.01 0.06 -0.29 -0.04 2.97 2.71 3mjkE1 CYS 177 HB3 0.01 0.12 -0.16 -0.04 2.97 2.90 3mjkE1 ALA 178 H -0.01 0.73 0.31 -0.55 8.40 8.89 3mjkE1 ALA 178 HA -0.00 0.08 0.49 -0.75 4.34 4.15 3mjkE1 ALA 178 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.28 3mjkE1 CYS 179 H -0.00 0.20 0.12 -0.55 8.50 8.27 3mjkE1 CYS 179 HA -0.00 0.29 0.75 -0.75 4.58 4.87 3mjkE1 CYS 179 HB2 -0.00 0.02 0.21 -0.04 2.97 3.15 3mjkE1 CYS 179 HB3 -0.00 0.03 -0.00 -0.04 2.97 2.95 3mjkE1 ALA 180 H -0.01 0.39 0.12 -0.55 8.40 8.36 3mjkE1 ALA 180 HA -0.01 0.22 0.51 -0.75 4.34 4.31 3mjkE1 ALA 180 HB3 -0.01 0.03 -0.13 -0.04 1.41 1.26