============================================================================= 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 19.348 28.713 47.163 -99.200 -91.000 TYR 43 0.840 16.773 36.136 15.901 -99.200 -91.000 PHE 57 1.000 14.817 35.399 1.005 -99.200 -91.000 TRP 60 1.040 25.876 30.329 5.666 -99.200 -91.000 TRP6 60 1.020 27.751 31.369 6.656 -99.200 -91.000 HIS 86 0.900 24.326 46.301 24.382 -99.200 -91.000 HIS 87 0.900 16.724 45.778 20.975 -99.200 -91.000 TYR 97 0.840 21.734 29.174 -8.593 -99.200 -91.000 HIS 114 0.900 16.756 39.042 26.892 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjkX1 ALA 23 HA -0.00 -0.00 0.14 -0.75 4.34 3.73 3mjkX1 ALA 23 HB3 -0.00 -0.02 -0.00 -0.04 1.41 1.35 3mjkX1 GLU 24 H -0.00 0.12 0.04 -0.55 8.60 8.21 3mjkX1 GLU 24 HA -0.00 0.11 0.58 -0.75 4.29 4.22 3mjkX1 GLU 24 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 3mjkX1 GLU 24 HB3 -0.00 -0.06 0.14 -0.04 1.99 2.03 3mjkX1 GLU 24 HG2 -0.00 0.02 0.00 -0.04 2.34 2.33 3mjkX1 GLU 24 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.32 3mjkX1 ILE 25 H -0.00 0.06 0.07 -0.55 8.25 7.83 3mjkX1 ILE 25 HA -0.00 0.01 0.34 -0.75 4.18 3.77 3mjkX1 ILE 25 HB -0.00 0.06 -0.04 -0.04 1.89 1.86 3mjkX1 ILE 25 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 3mjkX1 ILE 25 HG13 -0.00 0.02 0.00 -0.04 1.21 1.19 3mjkX1 ILE 25 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 3mjkX1 ILE 25 HD13 -0.00 0.00 0.06 -0.04 0.88 0.90 3mjkX1 PRO 26 HA -0.00 0.09 0.42 -0.51 4.44 4.44 3mjkX1 PRO 26 HB2 -0.00 -0.14 0.08 -0.04 2.28 2.18 3mjkX1 PRO 26 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 3mjkX1 PRO 26 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 3mjkX1 PRO 26 HG3 -0.00 0.08 0.04 -0.04 2.03 2.11 3mjkX1 PRO 26 HD2 -0.00 0.09 0.11 -0.04 3.68 3.84 3mjkX1 PRO 26 HD3 -0.00 0.06 -0.08 -0.04 3.65 3.59 3mjkX1 ARG 27 H -0.00 0.18 0.21 -0.55 8.46 8.30 3mjkX1 ARG 27 HA -0.00 0.12 0.43 -0.75 4.34 4.13 3mjkX1 ARG 27 HB2 -0.00 0.01 0.20 -0.04 1.90 2.07 3mjkX1 ARG 27 HB3 -0.00 0.01 0.01 -0.04 1.80 1.77 3mjkX1 ARG 27 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 3mjkX1 ARG 27 HG3 -0.00 0.06 0.08 -0.04 1.67 1.77 3mjkX1 ARG 27 HD2 -0.00 0.01 0.04 -0.04 3.22 3.23 3mjkX1 ARG 27 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.17 3mjkX1 GLU 28 H -0.00 0.05 -0.26 -0.55 8.60 7.85 3mjkX1 GLU 28 HA -0.00 0.06 0.28 -0.75 4.29 3.87 3mjkX1 GLU 28 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.11 3mjkX1 GLU 28 HB3 -0.00 -0.00 0.06 -0.04 1.99 2.01 3mjkX1 GLU 28 HG2 -0.00 -0.10 -0.01 -0.04 2.34 2.19 3mjkX1 GLU 28 HG3 -0.00 0.02 -0.07 -0.04 2.34 2.24 3mjkX1 VAL 29 H -0.00 0.14 -0.39 -0.55 8.24 7.43 3mjkX1 VAL 29 HA -0.00 0.06 0.35 -0.75 4.13 3.78 3mjkX1 VAL 29 HB -0.00 0.20 0.00 -0.04 2.12 2.28 3mjkX1 VAL 29 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.83 3mjkX1 VAL 29 HG23 -0.00 -0.04 0.04 -0.04 0.95 0.91 3mjkX1 ILE 30 H -0.00 0.35 -0.04 -0.55 8.25 8.01 3mjkX1 ILE 30 HA -0.00 -0.04 0.28 -0.75 4.18 3.67 3mjkX1 ILE 30 HB -0.00 0.07 0.09 -0.04 1.89 2.01 3mjkX1 ILE 30 HG12 -0.00 -0.07 0.04 -0.04 1.49 1.41 3mjkX1 ILE 30 HG13 -0.00 0.13 0.04 -0.04 1.21 1.34 3mjkX1 ILE 30 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.79 3mjkX1 ILE 30 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 3mjkX1 GLU 31 H -0.00 0.78 -0.24 -0.55 8.60 8.59 3mjkX1 GLU 31 HA -0.00 -0.03 0.38 -0.75 4.29 3.88 3mjkX1 GLU 31 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 3mjkX1 GLU 31 HB3 -0.00 -0.06 -0.00 -0.04 1.99 1.89 3mjkX1 GLU 31 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.23 3mjkX1 GLU 31 HG3 -0.00 0.20 0.04 -0.04 2.34 2.53 3mjkX1 ARG 32 H -0.00 0.79 -0.04 -0.55 8.46 8.66 3mjkX1 ARG 32 HA -0.00 -0.02 0.41 -0.75 4.34 3.98 3mjkX1 ARG 32 HB2 -0.00 0.09 0.18 -0.04 1.90 2.13 3mjkX1 ARG 32 HB3 -0.00 -0.00 0.23 -0.04 1.80 1.98 3mjkX1 ARG 32 HG2 0.00 0.01 -0.13 -0.04 1.67 1.51 3mjkX1 ARG 32 HG3 0.00 -0.04 0.01 -0.04 1.67 1.59 3mjkX1 ARG 32 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 3mjkX1 ARG 32 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.10 3mjkX1 LEU 33 H -0.01 0.60 0.00 -0.55 8.37 8.42 3mjkX1 LEU 33 HA -0.01 -0.02 0.19 -0.75 4.35 3.76 3mjkX1 LEU 33 HB2 -0.01 0.04 -0.04 -0.04 1.64 1.59 3mjkX1 LEU 33 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.39 3mjkX1 LEU 33 HG -0.01 0.13 -0.13 -0.04 1.64 1.59 3mjkX1 LEU 33 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3mjkX1 LEU 33 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 3mjkX1 ALA 34 H -0.01 0.54 -0.49 -0.55 8.40 7.90 3mjkX1 ALA 34 HA -0.01 -0.16 0.39 -0.75 4.34 3.80 3mjkX1 ALA 34 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3mjkX1 ARG 35 H -0.00 0.68 0.02 -0.55 8.46 8.60 3mjkX1 ARG 35 HA -0.00 0.05 0.65 -0.75 4.34 4.28 3mjkX1 ARG 35 HB2 0.00 -0.09 0.22 -0.04 1.90 1.98 3mjkX1 ARG 35 HB3 -0.00 -0.08 0.12 -0.04 1.80 1.79 3mjkX1 ARG 35 HG2 -0.00 0.47 0.18 -0.04 1.67 2.28 3mjkX1 ARG 35 HG3 0.00 0.00 0.12 -0.04 1.67 1.76 3mjkX1 ARG 35 HD2 0.00 -0.06 0.06 -0.04 3.22 3.19 3mjkX1 ARG 35 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 3mjkX1 SER 36 H -0.01 0.51 -0.57 -0.55 8.46 7.84 3mjkX1 SER 36 HA 0.01 0.06 0.79 -0.75 4.49 4.59 3mjkX1 SER 36 HB2 -0.01 0.06 -0.13 -0.04 3.95 3.83 3mjkX1 SER 36 HB3 -0.00 -0.15 -0.04 -0.04 3.93 3.70 3mjkX1 GLN 37 H 0.02 0.15 0.11 -0.55 8.47 8.20 3mjkX1 GLN 37 HA -0.07 0.16 0.83 -0.75 4.36 4.53 3mjkX1 GLN 37 HB2 0.12 -0.01 0.18 -0.04 2.15 2.40 3mjkX1 GLN 37 HB3 0.50 -0.04 0.01 -0.04 2.02 2.44 3mjkX1 GLN 37 HG2 0.07 0.07 -0.11 -0.04 2.40 2.39 3mjkX1 GLN 37 HG3 0.10 -0.01 -0.00 -0.04 2.39 2.44 3mjkX1 GLN 37 HE21 0.22 -0.01 -0.01 -0.04 6.97 7.13 3mjkX1 GLN 37 HE22 0.07 0.06 0.00 -0.04 7.69 7.79 3mjkX1 ILE 38 H -0.28 0.29 0.12 -0.55 8.25 7.83 3mjkX1 ILE 38 HA -0.07 0.11 0.91 -0.75 4.18 4.37 3mjkX1 ILE 38 HB -0.11 0.01 0.10 -0.04 1.89 1.85 3mjkX1 ILE 38 HG12 -0.04 0.04 -0.38 -0.04 1.49 1.07 3mjkX1 ILE 38 HG13 -0.08 0.10 -0.21 -0.04 1.21 0.99 3mjkX1 ILE 38 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.71 3mjkX1 ILE 38 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.74 3mjkX1 HIS 39 H 0.07 0.07 0.13 -0.55 8.41 8.13 3mjkX1 HIS 39 HA 0.00 0.32 1.04 -0.75 4.63 5.24 3mjkX1 HIS 39 HB2 -0.00 -0.04 0.01 -0.04 3.26 3.20 3mjkX1 HIS 39 HB3 -0.00 0.04 0.11 -0.04 3.20 3.30 3mjkX1 HIS 39 HD2 -0.00 0.09 -0.22 -0.04 6.97 6.79 3mjkX1 HIS 39 HE1 -0.00 0.03 -0.05 -0.04 7.75 7.68 3mjkX1 SER 40 H 0.04 0.15 0.17 -0.55 8.46 8.28 3mjkX1 SER 40 HA 0.02 0.27 0.46 -0.75 4.49 4.49 3mjkX1 SER 40 HB2 0.02 -0.15 0.15 -0.04 3.95 3.93 3mjkX1 SER 40 HB3 0.04 0.27 0.14 -0.04 3.93 4.34 3mjkX1 ILE 41 H 0.01 0.28 0.15 -0.55 8.25 8.13 3mjkX1 ILE 41 HA 0.00 0.15 0.43 -0.75 4.18 4.01 3mjkX1 ILE 41 HB 0.01 -0.02 0.02 -0.04 1.89 1.86 3mjkX1 ILE 41 HG12 0.01 -0.03 0.13 -0.04 1.49 1.55 3mjkX1 ILE 41 HG13 0.00 0.06 0.08 -0.04 1.21 1.31 3mjkX1 ILE 41 HG23 0.00 0.02 0.05 -0.04 0.93 0.96 3mjkX1 ILE 41 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 3mjkX1 ARG 42 H 0.01 0.12 -0.16 -0.55 8.46 7.88 3mjkX1 ARG 42 HA 0.01 0.11 0.38 -0.75 4.34 4.08 3mjkX1 ARG 42 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 3mjkX1 ARG 42 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 3mjkX1 ARG 42 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 3mjkX1 ARG 42 HG3 0.01 0.02 0.04 -0.04 1.67 1.69 3mjkX1 ARG 42 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 3mjkX1 ARG 42 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3mjkX1 ASP 43 H 0.03 0.05 -0.35 -0.55 8.40 7.58 3mjkX1 ASP 43 HA 0.03 0.08 0.45 -0.75 4.63 4.44 3mjkX1 ASP 43 HB2 0.04 -0.04 0.22 -0.04 2.71 2.89 3mjkX1 ASP 43 HB3 0.06 0.17 0.14 -0.04 2.70 3.04 3mjkX1 LEU 44 H 0.01 0.28 -0.33 -0.55 8.37 7.79 3mjkX1 LEU 44 HA -0.00 0.06 0.26 -0.75 4.35 3.92 3mjkX1 LEU 44 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.69 3mjkX1 LEU 44 HB3 0.00 0.11 0.09 -0.04 1.64 1.79 3mjkX1 LEU 44 HG -0.01 -0.00 -0.04 -0.04 1.64 1.54 3mjkX1 LEU 44 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 3mjkX1 LEU 44 HD23 -0.00 0.00 -0.05 -0.04 0.89 0.80 3mjkX1 GLN 45 H 0.01 0.35 -0.19 -0.55 8.47 8.09 3mjkX1 GLN 45 HA 0.00 0.03 0.43 -0.75 4.36 4.07 3mjkX1 GLN 45 HB2 0.01 0.03 0.21 -0.04 2.15 2.36 3mjkX1 GLN 45 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 3mjkX1 GLN 45 HG2 0.00 -0.01 0.06 -0.04 2.40 2.40 3mjkX1 GLN 45 HG3 0.00 0.19 0.06 -0.04 2.39 2.60 3mjkX1 GLN 45 HE21 0.00 -0.01 0.11 -0.04 6.97 7.04 3mjkX1 GLN 45 HE22 0.00 0.00 0.37 -0.04 7.69 8.02 3mjkX1 ARG 46 H 0.01 0.41 -0.01 -0.55 8.46 8.31 3mjkX1 ARG 46 HA 0.01 0.01 0.35 -0.75 4.34 3.96 3mjkX1 ARG 46 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 3mjkX1 ARG 46 HB3 0.01 0.00 0.04 -0.04 1.80 1.81 3mjkX1 ARG 46 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 3mjkX1 ARG 46 HG3 0.01 -0.04 0.13 -0.04 1.67 1.72 3mjkX1 ARG 46 HD2 0.02 0.12 -0.06 -0.04 3.22 3.26 3mjkX1 ARG 46 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3mjkX1 LEU 47 H 0.01 0.42 -0.06 -0.55 8.37 8.19 3mjkX1 LEU 47 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 3mjkX1 LEU 47 HB2 0.00 0.05 -0.03 -0.04 1.64 1.63 3mjkX1 LEU 47 HB3 0.01 -0.03 0.11 -0.04 1.64 1.68 3mjkX1 LEU 47 HG 0.02 0.14 0.14 -0.04 1.64 1.90 3mjkX1 LEU 47 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3mjkX1 LEU 47 HD23 0.02 -0.03 -0.00 -0.04 0.89 0.84 3mjkX1 LEU 48 H 0.00 0.43 -1.17 -0.55 8.37 7.09 3mjkX1 LEU 48 HA 0.00 0.09 0.99 -0.75 4.35 4.68 3mjkX1 LEU 48 HB2 0.00 0.51 0.05 -0.04 1.64 2.16 3mjkX1 LEU 48 HB3 0.00 -0.12 0.13 -0.04 1.64 1.62 3mjkX1 LEU 48 HG -0.00 -0.05 -0.03 -0.04 1.64 1.51 3mjkX1 LEU 48 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 3mjkX1 LEU 48 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 3mjkX1 GLU 49 H 0.00 0.69 0.21 -0.55 8.60 8.96 3mjkX1 GLU 49 HA 0.00 0.06 0.38 -0.75 4.29 3.98 3mjkX1 GLU 49 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 3mjkX1 GLU 49 HB3 0.00 -0.03 0.08 -0.04 1.99 1.99 3mjkX1 GLU 49 HG2 0.00 0.23 -0.15 -0.04 2.34 2.39 3mjkX1 GLU 49 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3mjkX1 ILE 88 HA 0.00 -0.05 0.16 -0.75 4.18 3.54 3mjkX1 ILE 88 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 3mjkX1 ILE 88 HG12 0.00 0.00 0.00 -0.04 1.49 1.45 3mjkX1 ILE 88 HG13 0.00 -0.00 -0.12 -0.04 1.21 1.05 3mjkX1 ILE 88 HG23 0.00 -0.19 0.11 -0.04 0.93 0.82 3mjkX1 ILE 88 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 3mjkX1 GLU 89 H 0.00 0.07 0.09 -0.55 8.60 8.21 3mjkX1 GLU 89 HA 0.00 0.03 0.57 -0.75 4.29 4.13 3mjkX1 GLU 89 HB2 0.00 -0.04 0.10 -0.04 2.09 2.12 3mjkX1 GLU 89 HB3 0.00 -0.01 0.05 -0.04 1.99 1.99 3mjkX1 GLU 89 HG2 0.00 0.19 -0.09 -0.04 2.34 2.40 3mjkX1 GLU 89 HG3 0.00 -0.04 0.07 -0.04 2.34 2.34 3mjkX1 GLU 90 H 0.00 0.09 0.18 -0.55 8.60 8.32 3mjkX1 GLU 90 HA 0.00 0.11 0.66 -0.75 4.29 4.31 3mjkX1 GLU 90 HB2 0.00 0.03 0.09 -0.04 2.09 2.18 3mjkX1 GLU 90 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 3mjkX1 GLU 90 HG2 0.01 0.28 -0.16 -0.04 2.34 2.43 3mjkX1 GLU 90 HG3 0.00 -0.03 0.10 -0.04 2.34 2.37 3mjkX1 ALA 91 H 0.00 0.10 0.13 -0.55 8.40 8.08 3mjkX1 ALA 91 HA 0.00 0.06 0.46 -0.75 4.34 4.10 3mjkX1 ALA 91 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 3mjkX1 VAL 92 H 0.00 0.14 0.15 -0.55 8.24 7.99 3mjkX1 VAL 92 HA 0.01 0.18 0.78 -0.75 4.13 4.35 3mjkX1 VAL 92 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 3mjkX1 VAL 92 HG13 0.01 0.04 -0.05 -0.04 0.97 0.94 3mjkX1 VAL 92 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 3mjkX1 PRO 93 HA -0.00 -0.00 0.38 -0.51 4.44 4.30 3mjkX1 PRO 93 HB2 -0.02 0.10 -0.13 -0.04 2.28 2.19 3mjkX1 PRO 93 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.95 3mjkX1 PRO 93 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.03 3mjkX1 PRO 93 HG3 -0.03 0.09 0.02 -0.04 2.03 2.07 3mjkX1 PRO 93 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 3mjkX1 PRO 93 HD3 -0.00 0.13 0.09 -0.04 3.65 3.83 3mjkX1 ALA 94 H -0.00 0.09 0.15 -0.55 8.40 8.09 3mjkX1 ALA 94 HA 0.00 0.08 0.64 -0.75 4.34 4.31 3mjkX1 ALA 94 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.48 3mjkX1 VAL 95 H 0.01 0.12 0.16 -0.55 8.24 7.98 3mjkX1 VAL 95 HA -0.00 0.09 0.48 -0.75 4.13 3.94 3mjkX1 VAL 95 HB 0.01 -0.04 0.08 -0.04 2.12 2.14 3mjkX1 VAL 95 HG13 0.01 -0.02 -0.30 -0.04 0.97 0.62 3mjkX1 VAL 95 HG23 0.02 0.03 0.02 -0.04 0.95 0.98 3mjkX1 CYS 96 H -0.00 0.12 0.12 -0.55 8.50 8.20 3mjkX1 CYS 96 HA 0.01 0.29 0.51 -0.75 4.58 4.63 3mjkX1 CYS 96 HB2 0.00 0.02 -0.21 -0.04 2.97 2.74 3mjkX1 CYS 96 HB3 0.00 -0.06 0.06 -0.04 2.97 2.93 3mjkX1 LYS 97 H 0.01 0.74 0.41 -0.55 8.42 9.02 3mjkX1 LYS 97 HA 0.01 0.02 0.49 -0.75 4.32 4.09 3mjkX1 LYS 97 HB2 0.01 -0.12 0.11 -0.04 1.87 1.83 3mjkX1 LYS 97 HB3 0.01 0.07 -0.37 -0.04 1.79 1.46 3mjkX1 LYS 97 HG2 0.01 0.13 -0.23 -0.04 1.46 1.33 3mjkX1 LYS 97 HG3 0.01 0.11 -0.50 -0.04 1.46 1.03 3mjkX1 LYS 97 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.62 3mjkX1 LYS 97 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.49 3mjkX1 LYS 97 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 3mjkX1 LYS 97 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 3mjkX1 THR 98 H 0.01 0.12 0.07 -0.55 8.28 7.93 3mjkX1 THR 98 HA 0.02 0.21 0.37 -0.75 4.39 4.23 3mjkX1 THR 98 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 3mjkX1 THR 98 HG23 -0.01 -0.02 -0.23 -0.04 1.22 0.93 3mjkX1 ARG 99 H -0.01 0.56 0.38 -0.55 8.46 8.84 3mjkX1 ARG 99 HA -0.01 0.08 0.70 -0.75 4.34 4.36 3mjkX1 ARG 99 HB2 -0.01 0.02 -0.00 -0.04 1.90 1.86 3mjkX1 ARG 99 HB3 -0.01 0.03 0.05 -0.04 1.80 1.82 3mjkX1 ARG 99 HG2 -0.00 0.07 -0.06 -0.04 1.67 1.64 3mjkX1 ARG 99 HG3 0.00 0.08 -0.45 -0.04 1.67 1.26 3mjkX1 ARG 99 HD2 -0.00 -0.04 -0.09 -0.04 3.22 3.06 3mjkX1 ARG 99 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3mjkX1 THR 100 H -0.01 0.12 0.16 -0.55 8.28 7.99 3mjkX1 THR 100 HA -0.03 0.24 0.77 -0.75 4.39 4.62 3mjkX1 THR 100 HB -0.02 -0.01 -0.01 -0.04 4.32 4.23 3mjkX1 THR 100 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.17 3mjkX1 VAL 101 H -0.03 0.80 0.51 -0.55 8.24 8.98 3mjkX1 VAL 101 HA -0.01 0.12 0.80 -0.75 4.13 4.29 3mjkX1 VAL 101 HB -0.01 -0.04 0.11 -0.04 2.12 2.14 3mjkX1 VAL 101 HG13 -0.03 0.04 -0.22 -0.04 0.97 0.73 3mjkX1 VAL 101 HG23 -0.03 0.03 -0.21 -0.04 0.95 0.70 3mjkX1 ILE 102 H 0.00 0.13 0.15 -0.55 8.25 7.98 3mjkX1 ILE 102 HA 0.02 0.20 0.79 -0.75 4.18 4.43 3mjkX1 ILE 102 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 3mjkX1 ILE 102 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 3mjkX1 ILE 102 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.11 3mjkX1 ILE 102 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 3mjkX1 ILE 102 HD13 -0.01 0.01 -0.26 -0.04 0.88 0.58 3mjkX1 TYR 103 H 0.10 0.96 0.40 -0.55 8.29 9.20 3mjkX1 TYR 103 HA -0.03 0.12 0.88 -0.75 4.56 4.78 3mjkX1 TYR 103 HB2 -0.04 0.01 -0.04 -0.04 3.06 2.96 3mjkX1 TYR 103 HB3 -0.04 0.01 0.09 -0.04 2.98 3.00 3mjkX1 TYR 103 HD2 -0.02 -0.03 -0.08 -0.04 7.15 6.98 3mjkX1 TYR 103 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 3mjkX1 GLU 104 H -0.37 0.18 0.10 -0.55 8.60 7.96 3mjkX1 GLU 104 HA -0.22 0.20 0.95 -0.75 4.29 4.47 3mjkX1 GLU 104 HB2 -0.14 -0.04 0.01 -0.04 2.09 1.88 3mjkX1 GLU 104 HB3 -0.21 -0.05 0.15 -0.04 1.99 1.84 3mjkX1 GLU 104 HG2 -0.14 0.14 -0.20 -0.04 2.34 2.09 3mjkX1 GLU 104 HG3 -0.11 0.04 -0.00 -0.04 2.34 2.22 3mjkX1 ILE 105 H -0.21 0.40 0.18 -0.55 8.25 8.07 3mjkX1 ILE 105 HA -0.23 0.02 0.30 -0.75 4.18 3.51 3mjkX1 ILE 105 HB -0.04 -0.03 0.02 -0.04 1.89 1.81 3mjkX1 ILE 105 HG12 -0.08 0.12 -0.12 -0.04 1.49 1.36 3mjkX1 ILE 105 HG13 -0.02 0.08 -0.13 -0.04 1.21 1.10 3mjkX1 ILE 105 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 3mjkX1 ILE 105 HD13 0.11 -0.03 -0.17 -0.04 0.88 0.75 3mjkX1 PRO 106 HA -0.05 0.07 0.56 -0.51 4.44 4.51 3mjkX1 PRO 106 HB2 0.02 -0.16 0.02 -0.04 2.28 2.13 3mjkX1 PRO 106 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 3mjkX1 PRO 106 HG2 0.08 0.02 0.10 -0.04 2.03 2.18 3mjkX1 PRO 106 HG3 -0.08 0.14 0.13 -0.04 2.03 2.18 3mjkX1 PRO 106 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 3mjkX1 PRO 106 HD3 -0.10 0.13 0.23 -0.04 3.65 3.87 3mjkX1 ARG 107 H 0.01 0.18 0.19 -0.55 8.46 8.29 3mjkX1 ARG 107 HA 0.21 0.11 0.34 -0.75 4.34 4.25 3mjkX1 ARG 107 HB2 0.03 -0.06 0.15 -0.04 1.90 1.98 3mjkX1 ARG 107 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 3mjkX1 ARG 107 HG2 -0.03 0.07 0.12 -0.04 1.67 1.79 3mjkX1 ARG 107 HG3 -0.03 -0.05 0.18 -0.04 1.67 1.74 3mjkX1 ARG 107 HD2 -0.09 -0.01 0.09 -0.04 3.22 3.17 3mjkX1 ARG 107 HD3 -0.10 -0.01 0.09 -0.04 3.22 3.15 3mjkX1 SER 108 H 0.05 0.09 -0.11 -0.55 8.46 7.95 3mjkX1 SER 108 HA 0.08 0.04 0.15 -0.75 4.49 4.01 3mjkX1 SER 108 HB2 0.04 0.04 0.00 -0.04 3.95 3.99 3mjkX1 SER 108 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 3mjkX1 GLN 109 H 0.06 0.32 -0.65 -0.55 8.47 7.65 3mjkX1 GLN 109 HA 0.04 0.07 0.56 -0.75 4.36 4.28 3mjkX1 GLN 109 HB2 0.06 -0.10 0.08 -0.04 2.15 2.14 3mjkX1 GLN 109 HB3 0.06 0.12 0.02 -0.04 2.02 2.19 3mjkX1 GLN 109 HG2 0.04 0.05 0.20 -0.04 2.40 2.65 3mjkX1 GLN 109 HG3 0.05 -0.03 0.09 -0.04 2.39 2.45 3mjkX1 GLN 109 HE21 0.24 0.09 0.07 -0.04 6.97 7.33 3mjkX1 GLN 109 HE22 0.14 0.01 0.08 -0.04 7.69 7.87 3mjkX1 VAL 110 H 0.08 0.77 -0.25 -0.55 8.24 8.30 3mjkX1 VAL 110 HA -0.02 0.18 0.93 -0.75 4.13 4.46 3mjkX1 VAL 110 HB 0.06 0.05 0.05 -0.04 2.12 2.24 3mjkX1 VAL 110 HG13 -0.29 -0.03 -0.17 -0.04 0.97 0.44 3mjkX1 VAL 110 HG23 0.06 0.01 -0.21 -0.04 0.95 0.77 3mjkX1 ASP 111 H 0.11 0.45 -0.03 -0.55 8.40 8.38 3mjkX1 ASP 111 HA -0.00 0.09 0.38 -0.75 4.63 4.34 3mjkX1 ASP 111 HB2 -0.19 0.18 0.01 -0.04 2.71 2.68 3mjkX1 ASP 111 HB3 -0.17 -0.03 -0.07 -0.04 2.70 2.40 3mjkX1 PRO 112 HA 0.09 0.14 0.68 -0.51 4.44 4.83 3mjkX1 PRO 112 HB2 0.04 -0.00 0.16 -0.04 2.28 2.43 3mjkX1 PRO 112 HB3 0.05 0.04 0.17 -0.04 2.02 2.23 3mjkX1 PRO 112 HG2 0.03 0.00 -0.03 -0.04 2.03 1.99 3mjkX1 PRO 112 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 3mjkX1 PRO 112 HD2 0.03 0.08 0.13 -0.04 3.68 3.87 3mjkX1 PRO 112 HD3 0.03 0.34 0.05 -0.04 3.65 4.03 3mjkX1 THR 113 H 0.07 0.11 -0.33 -0.55 8.28 7.59 3mjkX1 THR 113 HA 0.04 0.22 0.87 -0.75 4.39 4.76 3mjkX1 THR 113 HB 0.03 -0.00 0.16 -0.04 4.32 4.47 3mjkX1 THR 113 HG23 0.02 0.00 -0.11 -0.04 1.22 1.10 3mjkX1 SER 114 H 0.12 0.43 -0.19 -0.55 8.46 8.28 3mjkX1 SER 114 HA 0.07 0.07 0.43 -0.75 4.49 4.30 3mjkX1 SER 114 HB2 0.12 -0.06 0.12 -0.04 3.95 4.08 3mjkX1 SER 114 HB3 0.11 0.10 -0.40 -0.04 3.93 3.69 3mjkX1 ALA 115 H 0.02 0.01 0.18 -0.55 8.40 8.06 3mjkX1 ALA 115 HA -0.44 0.24 0.75 -0.75 4.34 4.13 3mjkX1 ALA 115 HB3 -0.12 0.03 0.02 -0.04 1.41 1.29 3mjkX1 ASN 116 H 0.03 -0.04 0.11 -0.55 8.53 8.09 3mjkX1 ASN 116 HA -0.05 0.15 0.51 -0.75 4.76 4.61 3mjkX1 ASN 116 HB2 0.04 0.03 0.23 -0.04 2.88 3.15 3mjkX1 ASN 116 HB3 0.03 -0.03 0.16 -0.04 2.79 2.90 3mjkX1 ASN 116 HD21 0.09 0.02 -0.00 -0.04 7.03 7.10 3mjkX1 ASN 116 HD22 0.08 0.02 0.09 -0.04 7.74 7.89 3mjkX1 PHE 117 H -0.54 0.38 -0.61 -0.55 8.34 7.01 3mjkX1 PHE 117 HA 0.05 0.24 1.03 -0.75 4.62 5.19 3mjkX1 PHE 117 HB2 0.04 0.06 0.01 -0.04 3.15 3.23 3mjkX1 PHE 117 HB3 0.04 -0.06 -0.30 -0.04 3.06 2.69 3mjkX1 PHE 117 HD2 0.03 -0.05 -0.48 -0.04 7.28 6.74 3mjkX1 PHE 117 HE2 0.02 0.08 -0.19 -0.04 7.38 7.24 3mjkX1 PHE 117 HZ 0.01 0.06 -0.01 -0.04 7.32 7.33 3mjkX1 LEU 118 H 0.30 0.75 0.41 -0.55 8.37 9.29 3mjkX1 LEU 118 HA 0.11 0.15 0.97 -0.75 4.35 4.83 3mjkX1 LEU 118 HB2 0.13 0.02 0.02 -0.04 1.64 1.78 3mjkX1 LEU 118 HB3 0.17 -0.03 -0.06 -0.04 1.64 1.68 3mjkX1 LEU 118 HG 0.05 0.04 -0.02 -0.04 1.64 1.67 3mjkX1 LEU 118 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 3mjkX1 LEU 118 HD23 0.12 -0.03 0.05 -0.04 0.89 0.99 3mjkX1 ILE 119 H 0.16 0.18 0.17 -0.55 8.25 8.20 3mjkX1 ILE 119 HA 0.19 0.40 1.01 -0.75 4.18 5.03 3mjkX1 ILE 119 HB 0.09 -0.04 0.08 -0.04 1.89 1.97 3mjkX1 ILE 119 HG12 0.23 0.05 -0.15 -0.04 1.49 1.58 3mjkX1 ILE 119 HG13 0.37 -0.10 -0.21 -0.04 1.21 1.24 3mjkX1 ILE 119 HG23 0.05 0.03 -0.25 -0.04 0.93 0.73 3mjkX1 ILE 119 HD13 0.19 0.01 -0.18 -0.04 0.88 0.85 3mjkX1 TRP 120 H 0.24 0.59 0.22 -0.55 7.97 8.48 3mjkX1 TRP 120 HA 0.03 0.05 0.71 -0.75 4.62 4.66 3mjkX1 TRP 120 HB2 0.04 0.00 -0.22 -0.04 3.23 3.01 3mjkX1 TRP 120 HB3 0.03 -0.03 0.04 -0.04 3.23 3.23 3mjkX1 TRP 120 HD1 0.02 0.02 0.03 -0.04 7.22 7.25 3mjkX1 TRP 120 HE1 0.01 -0.01 0.03 -0.04 10.20 10.19 3mjkX1 TRP 120 HE3 0.02 -0.04 -0.39 -0.04 7.59 7.15 3mjkX1 TRP 120 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 3mjkX1 TRP 120 HZ3 0.02 -0.00 -0.03 -0.04 7.13 7.07 3mjkX1 TRP 120 HH2 0.01 -0.01 0.00 -0.04 7.19 7.15 3mjkX1 PRO 121 HA -1.76 0.09 0.43 -0.51 4.44 2.69 3mjkX1 PRO 121 HB2 -0.66 0.12 0.11 -0.04 2.28 1.81 3mjkX1 PRO 121 HB3 -1.61 -0.00 0.15 -0.04 2.02 0.51 3mjkX1 PRO 121 HG2 -0.30 0.02 -0.07 -0.04 2.03 1.63 3mjkX1 PRO 121 HG3 -0.37 0.03 0.08 -0.04 2.03 1.73 3mjkX1 PRO 121 HD2 -0.13 0.08 0.20 -0.04 3.68 3.80 3mjkX1 PRO 121 HD3 -0.29 0.09 0.38 -0.04 3.65 3.79 3mjkX1 PRO 122 HA -0.09 0.13 0.54 -0.51 4.44 4.51 3mjkX1 PRO 122 HB2 -0.07 -0.01 0.06 -0.04 2.28 2.21 3mjkX1 PRO 122 HB3 -0.03 0.11 0.19 -0.04 2.02 2.24 3mjkX1 PRO 122 HG2 -0.12 0.00 0.11 -0.04 2.03 1.98 3mjkX1 PRO 122 HG3 -0.04 0.03 0.13 -0.04 2.03 2.11 3mjkX1 PRO 122 HD2 -0.49 0.08 0.27 -0.04 3.68 3.51 3mjkX1 PRO 122 HD3 -0.40 0.14 0.29 -0.04 3.65 3.63 3mjkX1 CYS 123 H -0.22 0.16 -0.02 -0.55 8.50 7.87 3mjkX1 CYS 123 HA -0.11 0.26 1.02 -0.75 4.58 5.00 3mjkX1 CYS 123 HB2 -0.09 -0.06 -0.05 -0.04 2.97 2.73 3mjkX1 CYS 123 HB3 -0.07 0.03 -0.06 -0.04 2.97 2.83 3mjkX1 VAL 124 H 0.00 0.69 0.36 -0.55 8.24 8.74 3mjkX1 VAL 124 HA -0.05 0.13 0.89 -0.75 4.13 4.34 3mjkX1 VAL 124 HB -0.00 0.04 0.07 -0.04 2.12 2.19 3mjkX1 VAL 124 HG13 -0.05 -0.00 -0.28 -0.04 0.97 0.59 3mjkX1 VAL 124 HG23 0.15 0.01 -0.13 -0.04 0.95 0.93 3mjkX1 GLU 125 H -0.02 0.12 0.18 -0.55 8.60 8.33 3mjkX1 GLU 125 HA -0.00 0.20 0.67 -0.75 4.29 4.41 3mjkX1 GLU 125 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 3mjkX1 GLU 125 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.92 3mjkX1 GLU 125 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 3mjkX1 GLU 125 HG3 -0.02 -0.04 -0.00 -0.04 2.34 2.24 3mjkX1 VAL 126 H -0.02 0.66 0.44 -0.55 8.24 8.78 3mjkX1 VAL 126 HA -0.05 0.09 0.67 -0.75 4.13 4.09 3mjkX1 VAL 126 HB -0.12 0.19 0.16 -0.04 2.12 2.31 3mjkX1 VAL 126 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.58 3mjkX1 VAL 126 HG23 -0.06 0.00 -0.16 -0.04 0.95 0.69 3mjkX1 LYS 127 H -0.06 0.14 0.21 -0.55 8.42 8.16 3mjkX1 LYS 127 HA -0.05 0.20 0.72 -0.75 4.32 4.43 3mjkX1 LYS 127 HB2 -0.04 -0.02 0.19 -0.04 1.87 1.95 3mjkX1 LYS 127 HB3 -0.02 0.07 -0.01 -0.04 1.79 1.78 3mjkX1 LYS 127 HG2 -0.03 -0.07 -0.11 -0.04 1.46 1.21 3mjkX1 LYS 127 HG3 -0.03 0.04 -0.04 -0.04 1.46 1.39 3mjkX1 LYS 127 HD2 -0.02 0.02 -0.29 -0.04 1.69 1.36 3mjkX1 LYS 127 HD3 -0.02 -0.03 -0.36 -0.04 1.68 1.22 3mjkX1 LYS 127 HE2 -0.02 -0.02 -0.08 -0.04 2.99 2.83 3mjkX1 LYS 127 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.88 3mjkX1 ARG 128 H -0.07 0.75 0.40 -0.55 8.46 8.98 3mjkX1 ARG 128 HA -0.49 0.02 0.79 -0.75 4.34 3.91 3mjkX1 ARG 128 HB2 -0.13 0.03 -0.06 -0.04 1.90 1.69 3mjkX1 ARG 128 HB3 -0.28 0.07 -0.00 -0.04 1.80 1.55 3mjkX1 ARG 128 HG2 -0.20 -0.05 -0.50 -0.04 1.67 0.89 3mjkX1 ARG 128 HG3 -0.19 0.00 -0.12 -0.04 1.67 1.32 3mjkX1 ARG 128 HD2 -1.08 -0.05 -0.01 -0.04 3.22 2.04 3mjkX1 ARG 128 HD3 -0.64 0.21 0.12 -0.04 3.22 2.87 3mjkX1 CYS 129 H 0.49 0.10 0.04 -0.55 8.50 8.58 3mjkX1 CYS 129 HA 0.07 0.08 0.18 -0.75 4.58 4.16 3mjkX1 CYS 129 HB2 0.19 0.04 -0.07 -0.04 2.97 3.09 3mjkX1 CYS 129 HB3 0.07 0.05 -0.36 -0.04 2.97 2.69 3mjkX1 THR 130 H 0.02 0.75 0.40 -0.55 8.28 8.91 3mjkX1 THR 130 HA 0.02 0.15 0.80 -0.75 4.39 4.60 3mjkX1 THR 130 HB 0.00 -0.10 0.07 -0.04 4.32 4.26 3mjkX1 THR 130 HG23 -0.01 0.03 -0.33 -0.04 1.22 0.88 3mjkX1 GLY 131 H 0.01 0.09 0.14 -0.55 8.43 8.12 3mjkX1 GLY 131 HA2 0.00 -0.04 0.23 -0.51 4.01 3.69 3mjkX1 GLY 131 HA3 0.00 0.35 0.63 -0.51 4.01 4.49 3mjkX1 CYS 132 H -0.00 0.50 0.13 -0.55 8.50 8.57 3mjkX1 CYS 132 HA -0.00 0.14 0.82 -0.75 4.58 4.78 3mjkX1 CYS 132 HB2 -0.01 -0.02 -0.08 -0.04 2.97 2.83 3mjkX1 CYS 132 HB3 -0.00 0.10 0.04 -0.04 2.97 3.06 3mjkX1 CYS 133 H -0.01 0.31 0.11 -0.55 8.50 8.37 3mjkX1 CYS 133 HA -0.02 0.11 0.83 -0.75 4.58 4.75 3mjkX1 CYS 133 HB2 -0.01 0.18 -0.03 -0.04 2.97 3.07 3mjkX1 CYS 133 HB3 -0.01 0.03 0.04 -0.04 2.97 2.98 3mjkX1 ASN 134 H -0.03 0.18 0.14 -0.55 8.53 8.26 3mjkX1 ASN 134 HA -0.03 -0.01 0.29 -0.75 4.76 4.25 3mjkX1 ASN 134 HB2 -0.03 0.05 -0.03 -0.04 2.88 2.83 3mjkX1 ASN 134 HB3 -0.03 -0.06 -0.03 -0.04 2.79 2.62 3mjkX1 ASN 134 HD21 -0.07 0.04 0.24 -0.04 7.03 7.20 3mjkX1 ASN 134 HD22 -0.04 0.54 0.25 -0.04 7.74 8.45 3mjkX1 THR 135 H -0.01 0.06 -0.35 -0.55 8.28 7.42 3mjkX1 THR 135 HA -0.01 0.18 0.93 -0.75 4.39 4.74 3mjkX1 THR 135 HB -0.01 -0.20 0.05 -0.04 4.32 4.13 3mjkX1 THR 135 HG23 -0.01 0.04 -0.11 -0.04 1.22 1.10 3mjkX1 SER 136 H -0.01 0.13 0.17 -0.55 8.46 8.21 3mjkX1 SER 136 HA -0.00 0.20 0.52 -0.75 4.49 4.45 3mjkX1 SER 136 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 3mjkX1 SER 136 HB3 -0.00 -0.04 0.09 -0.04 3.93 3.94 3mjkX1 SER 137 H -0.00 -0.00 -0.28 -0.55 8.46 7.63 3mjkX1 SER 137 HA -0.00 0.09 0.39 -0.75 4.49 4.22 3mjkX1 SER 137 HB2 -0.00 0.00 0.05 -0.04 3.95 3.96 3mjkX1 SER 137 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.89 3mjkX1 VAL 138 H -0.00 0.33 -0.65 -0.55 8.24 7.37 3mjkX1 VAL 138 HA -0.00 0.18 0.85 -0.75 4.13 4.40 3mjkX1 VAL 138 HB -0.01 -0.01 -0.08 -0.04 2.12 1.98 3mjkX1 VAL 138 HG13 -0.00 0.02 -0.33 -0.04 0.97 0.62 3mjkX1 VAL 138 HG23 -0.01 -0.02 -0.28 -0.04 0.95 0.60 3mjkX1 LYS 139 H -0.00 0.57 0.26 -0.55 8.42 8.69 3mjkX1 LYS 139 HA 0.00 0.17 0.98 -0.75 4.32 4.73 3mjkX1 LYS 139 HB2 0.00 -0.00 -0.00 -0.04 1.87 1.82 3mjkX1 LYS 139 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 3mjkX1 LYS 139 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.33 3mjkX1 LYS 139 HG3 0.00 0.08 -0.14 -0.04 1.46 1.36 3mjkX1 LYS 139 HD2 0.00 0.07 -0.23 -0.04 1.69 1.49 3mjkX1 LYS 139 HD3 0.00 -0.30 -0.51 -0.04 1.68 0.83 3mjkX1 LYS 139 HE2 0.00 0.07 0.06 -0.04 2.99 3.08 3mjkX1 LYS 139 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 3mjkX1 CYS 140 H 0.01 0.20 0.08 -0.55 8.50 8.24 3mjkX1 CYS 140 HA 0.00 0.08 0.44 -0.75 4.58 4.35 3mjkX1 CYS 140 HB2 0.01 -0.00 -0.25 -0.04 2.97 2.69 3mjkX1 CYS 140 HB3 0.02 0.04 -0.03 -0.04 2.97 2.96 3mjkX1 GLN 141 H -0.00 0.83 0.41 -0.55 8.47 9.16 3mjkX1 GLN 141 HA -0.00 0.19 0.87 -0.75 4.36 4.67 3mjkX1 GLN 141 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 3mjkX1 GLN 141 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 3mjkX1 GLN 141 HG2 -0.00 0.08 -0.36 -0.04 2.40 2.08 3mjkX1 GLN 141 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 3mjkX1 GLN 141 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3mjkX1 GLN 141 HE22 -0.00 -0.01 -0.08 -0.04 7.69 7.56 3mjkX1 PRO 142 HA -0.10 0.25 0.95 -0.51 4.44 5.02 3mjkX1 PRO 142 HB2 -0.45 -0.03 -0.02 -0.04 2.28 1.73 3mjkX1 PRO 142 HB3 -0.71 -0.05 0.09 -0.04 2.02 1.31 3mjkX1 PRO 142 HG2 -0.24 0.03 0.07 -0.04 2.03 1.86 3mjkX1 PRO 142 HG3 -0.58 0.04 0.05 -0.04 2.03 1.50 3mjkX1 PRO 142 HD2 -0.07 0.12 0.24 -0.04 3.68 3.92 3mjkX1 PRO 142 HD3 -0.06 0.18 0.13 -0.04 3.65 3.86 3mjkX1 SER 143 H -0.07 0.62 0.20 -0.55 8.46 8.67 3mjkX1 SER 143 HA -0.05 0.24 0.86 -0.75 4.49 4.79 3mjkX1 SER 143 HB2 -0.02 0.00 0.02 -0.04 3.95 3.91 3mjkX1 SER 143 HB3 -0.03 0.03 -0.19 -0.04 3.93 3.70 3mjkX1 ARG 144 H -0.08 0.16 0.12 -0.55 8.46 8.11 3mjkX1 ARG 144 HA -0.03 0.18 0.67 -0.75 4.34 4.42 3mjkX1 ARG 144 HB2 -0.01 -0.20 0.11 -0.04 1.90 1.76 3mjkX1 ARG 144 HB3 0.01 0.08 0.01 -0.04 1.80 1.87 3mjkX1 ARG 144 HG2 -0.01 0.16 -0.03 -0.04 1.67 1.75 3mjkX1 ARG 144 HG3 -0.01 -0.11 -0.54 -0.04 1.67 0.97 3mjkX1 ARG 144 HD2 -0.00 0.03 -0.07 -0.04 3.22 3.14 3mjkX1 ARG 144 HD3 -0.01 -0.04 -0.12 -0.04 3.22 3.01 3mjkX1 VAL 145 H -0.04 0.26 0.16 -0.55 8.24 8.06 3mjkX1 VAL 145 HA -0.03 0.23 1.14 -0.75 4.13 4.71 3mjkX1 VAL 145 HB -0.17 0.00 0.03 -0.04 2.12 1.94 3mjkX1 VAL 145 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 3mjkX1 VAL 145 HG23 -0.33 0.01 -0.16 -0.04 0.95 0.43 3mjkX1 HIS 146 H -0.01 0.79 0.40 -0.55 8.41 9.05 3mjkX1 HIS 146 HA -0.07 0.13 0.87 -0.75 4.63 4.80 3mjkX1 HIS 146 HB2 -0.05 -0.01 -0.05 -0.04 3.26 3.11 3mjkX1 HIS 146 HB3 -0.06 -0.03 -0.03 -0.04 3.20 3.04 3mjkX1 HIS 146 HD2 -0.01 0.00 -0.11 -0.04 6.97 6.80 3mjkX1 HIS 146 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3mjkX1 HIS 147 H -0.12 0.21 0.20 -0.55 8.41 8.16 3mjkX1 HIS 147 HA -0.01 0.39 1.16 -0.75 4.63 5.42 3mjkX1 HIS 147 HB2 -0.05 -0.05 0.11 -0.04 3.26 3.23 3mjkX1 HIS 147 HB3 -0.03 0.02 0.04 -0.04 3.20 3.19 3mjkX1 HIS 147 HD2 -0.03 0.10 -0.08 -0.04 6.97 6.92 3mjkX1 HIS 147 HE1 -0.01 -0.01 -0.08 -0.04 7.75 7.61 3mjkX1 ARG 148 H 0.07 0.56 0.34 -0.55 8.46 8.89 3mjkX1 ARG 148 HA 0.03 0.10 0.59 -0.75 4.34 4.30 3mjkX1 ARG 148 HB2 0.04 -0.01 0.16 -0.04 1.90 2.05 3mjkX1 ARG 148 HB3 0.07 0.02 -0.28 -0.04 1.80 1.56 3mjkX1 ARG 148 HG2 0.04 -0.04 -0.16 -0.04 1.67 1.46 3mjkX1 ARG 148 HG3 0.03 0.06 -0.44 -0.04 1.67 1.28 3mjkX1 ARG 148 HD2 0.04 0.04 -0.04 -0.04 3.22 3.21 3mjkX1 ARG 148 HD3 0.07 -0.03 -0.10 -0.04 3.22 3.11 3mjkX1 SER 149 H 0.02 0.15 0.20 -0.55 8.46 8.29 3mjkX1 SER 149 HA 0.02 0.38 1.12 -0.75 4.49 5.25 3mjkX1 SER 149 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 3mjkX1 SER 149 HB3 0.01 0.04 0.03 -0.04 3.93 3.98 3mjkX1 VAL 150 H 0.02 0.67 0.44 -0.55 8.24 8.82 3mjkX1 VAL 150 HA 0.02 0.13 0.78 -0.75 4.13 4.31 3mjkX1 VAL 150 HB 0.02 0.03 0.07 -0.04 2.12 2.20 3mjkX1 VAL 150 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.70 3mjkX1 VAL 150 HG23 0.03 0.02 -0.19 -0.04 0.95 0.77 3mjkX1 LYS 151 H 0.03 0.16 0.18 -0.55 8.42 8.24 3mjkX1 LYS 151 HA 0.03 0.44 1.27 -0.75 4.32 5.31 3mjkX1 LYS 151 HB2 0.03 0.03 -0.02 -0.04 1.87 1.87 3mjkX1 LYS 151 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.64 3mjkX1 LYS 151 HG2 0.04 -0.06 0.11 -0.04 1.46 1.51 3mjkX1 LYS 151 HG3 0.06 0.04 -0.13 -0.04 1.46 1.38 3mjkX1 LYS 151 HD2 0.03 -0.00 -0.07 -0.04 1.69 1.61 3mjkX1 LYS 151 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 3mjkX1 LYS 151 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3mjkX1 LYS 151 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3mjkX1 VAL 152 H 0.04 0.56 0.36 -0.55 8.24 8.64 3mjkX1 VAL 152 HA 0.09 0.20 0.89 -0.75 4.13 4.55 3mjkX1 VAL 152 HB 0.05 0.04 -0.15 -0.04 2.12 2.02 3mjkX1 VAL 152 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.67 3mjkX1 VAL 152 HG23 0.04 0.01 -0.21 -0.04 0.95 0.75 3mjkX1 ALA 153 H 0.21 0.82 0.36 -0.55 8.40 9.25 3mjkX1 ALA 153 HA 0.08 0.15 0.86 -0.75 4.34 4.68 3mjkX1 ALA 153 HB3 0.17 -0.01 0.01 -0.04 1.41 1.54 3mjkX1 LYS 154 H 0.04 0.79 0.37 -0.55 8.42 9.06 3mjkX1 LYS 154 HA 0.07 0.23 0.90 -0.75 4.32 4.76 3mjkX1 LYS 154 HB2 -0.10 0.00 0.01 -0.04 1.87 1.74 3mjkX1 LYS 154 HB3 -0.05 -0.01 0.22 -0.04 1.79 1.90 3mjkX1 LYS 154 HG2 -0.10 -0.04 -0.26 -0.04 1.46 1.02 3mjkX1 LYS 154 HG3 -0.40 0.01 -0.09 -0.04 1.46 0.94 3mjkX1 LYS 154 HD2 -0.32 0.07 -0.11 -0.04 1.69 1.28 3mjkX1 LYS 154 HD3 -0.16 -0.05 -0.09 -0.04 1.68 1.34 3mjkX1 LYS 154 HE2 -0.21 -0.04 -0.17 -0.04 2.99 2.53 3mjkX1 LYS 154 HE3 -0.98 -0.01 -0.19 -0.04 2.99 1.77 3mjkX1 VAL 155 H 0.17 0.85 0.37 -0.55 8.24 9.08 3mjkX1 VAL 155 HA 0.08 0.39 1.23 -0.75 4.13 5.08 3mjkX1 VAL 155 HB 0.14 -0.07 0.05 -0.04 2.12 2.20 3mjkX1 VAL 155 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.90 3mjkX1 VAL 155 HG23 0.09 0.01 -0.27 -0.04 0.95 0.74 3mjkX1 GLU 156 H 0.09 0.55 0.39 -0.55 8.60 9.09 3mjkX1 GLU 156 HA 0.20 0.09 0.67 -0.75 4.29 4.49 3mjkX1 GLU 156 HB2 0.15 0.05 0.08 -0.04 2.09 2.33 3mjkX1 GLU 156 HB3 0.20 0.06 -0.14 -0.04 1.99 2.08 3mjkX1 GLU 156 HG2 0.06 0.07 -0.12 -0.04 2.34 2.32 3mjkX1 GLU 156 HG3 0.06 -0.04 -0.24 -0.04 2.34 2.07 3mjkX1 TYR 157 H 0.26 0.22 0.17 -0.55 8.29 8.39 3mjkX1 TYR 157 HA 0.02 0.41 0.93 -0.75 4.56 5.16 3mjkX1 TYR 157 HB2 0.02 -0.01 0.10 -0.04 3.06 3.13 3mjkX1 TYR 157 HB3 0.02 -0.11 -0.15 -0.04 2.98 2.70 3mjkX1 TYR 157 HD2 0.01 -0.13 -0.33 -0.04 7.15 6.66 3mjkX1 TYR 157 HE2 0.00 0.04 -0.10 -0.04 6.85 6.75 3mjkX1 VAL 158 H -0.07 0.98 0.26 -0.55 8.24 8.86 3mjkX1 VAL 158 HA 0.04 0.10 0.84 -0.75 4.13 4.35 3mjkX1 VAL 158 HB -0.03 0.04 0.13 -0.04 2.12 2.22 3mjkX1 VAL 158 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 3mjkX1 VAL 158 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 3mjkX1 ARG 159 H 0.05 0.20 0.05 -0.55 8.46 8.21 3mjkX1 ARG 159 HA 0.04 0.01 0.37 -0.75 4.34 4.00 3mjkX1 ARG 159 HB2 0.01 0.16 0.01 -0.04 1.90 2.03 3mjkX1 ARG 159 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 3mjkX1 ARG 159 HG2 0.02 0.00 0.06 -0.04 1.67 1.72 3mjkX1 ARG 159 HG3 0.02 -0.03 -0.09 -0.04 1.67 1.53 3mjkX1 ARG 159 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3mjkX1 ARG 159 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 3mjkX1 LYS 160 H 0.12 0.09 -0.08 -0.55 8.42 7.99 3mjkX1 LYS 160 HA 0.21 -0.01 0.27 -0.75 4.32 4.03 3mjkX1 LYS 160 HB2 0.02 0.23 0.08 -0.04 1.87 2.16 3mjkX1 LYS 160 HB3 0.06 -0.03 0.08 -0.04 1.79 1.87 3mjkX1 LYS 160 HG2 0.05 -0.02 -0.05 -0.04 1.46 1.40 3mjkX1 LYS 160 HG3 0.04 -0.10 -0.43 -0.04 1.46 0.92 3mjkX1 LYS 160 HD2 0.02 0.06 -0.06 -0.04 1.69 1.66 3mjkX1 LYS 160 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 3mjkX1 LYS 160 HE2 0.02 -0.00 -0.06 -0.04 2.99 2.91 3mjkX1 LYS 160 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3mjkX1 LYS 161 H -0.06 0.42 -1.17 -0.55 8.42 7.06 3mjkX1 LYS 161 HA -0.30 0.24 1.01 -0.75 4.32 4.51 3mjkX1 LYS 161 HB2 -0.09 0.19 0.11 -0.04 1.87 2.03 3mjkX1 LYS 161 HB3 -0.14 0.02 -0.02 -0.04 1.79 1.62 3mjkX1 LYS 161 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.30 3mjkX1 LYS 161 HG3 -0.05 0.08 -0.01 -0.04 1.46 1.44 3mjkX1 LYS 161 HD2 -0.04 0.01 0.03 -0.04 1.69 1.65 3mjkX1 LYS 161 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 3mjkX1 LYS 161 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 3mjkX1 LYS 161 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 3mjkX1 PRO 162 HA -0.44 0.16 0.65 -0.51 4.44 4.30 3mjkX1 PRO 162 HB2 -0.12 0.02 -0.03 -0.04 2.28 2.11 3mjkX1 PRO 162 HB3 -0.35 0.00 0.02 -0.04 2.02 1.65 3mjkX1 PRO 162 HG2 -0.15 0.02 0.19 -0.04 2.03 2.05 3mjkX1 PRO 162 HG3 -0.14 0.03 0.09 -0.04 2.03 1.96 3mjkX1 PRO 162 HD2 -0.23 0.09 0.26 -0.04 3.68 3.76 3mjkX1 PRO 162 HD3 -0.51 0.21 0.19 -0.04 3.65 3.50 3mjkX1 LYS 163 H -0.06 0.85 0.47 -0.55 8.42 9.13 3mjkX1 LYS 163 HA -0.05 0.14 0.96 -0.75 4.32 4.62 3mjkX1 LYS 163 HB2 -0.04 -0.00 -0.06 -0.04 1.87 1.73 3mjkX1 LYS 163 HB3 -0.01 0.03 0.12 -0.04 1.79 1.88 3mjkX1 LYS 163 HG2 -0.01 -0.02 -0.25 -0.04 1.46 1.14 3mjkX1 LYS 163 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 3mjkX1 LYS 163 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 3mjkX1 LYS 163 HD3 -0.02 0.00 -0.05 -0.04 1.68 1.57 3mjkX1 LYS 163 HE2 0.01 -0.00 -0.11 -0.04 2.99 2.85 3mjkX1 LYS 163 HE3 -0.00 -0.00 -0.11 -0.04 2.99 2.84 3mjkX1 LEU 164 H -0.02 0.19 0.13 -0.55 8.37 8.13 3mjkX1 LEU 164 HA 0.02 0.50 1.21 -0.75 4.35 5.33 3mjkX1 LEU 164 HB2 0.00 -0.03 -0.15 -0.04 1.64 1.42 3mjkX1 LEU 164 HB3 -0.01 -0.04 0.12 -0.04 1.64 1.67 3mjkX1 LEU 164 HG 0.04 0.08 -0.16 -0.04 1.64 1.56 3mjkX1 LEU 164 HD13 -0.00 -0.01 -0.10 -0.04 0.93 0.77 3mjkX1 LEU 164 HD23 0.02 -0.01 -0.38 -0.04 0.89 0.47 3mjkX1 LYS 165 H 0.00 0.48 0.28 -0.55 8.42 8.63 3mjkX1 LYS 165 HA -0.00 0.16 1.01 -0.75 4.32 4.73 3mjkX1 LYS 165 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 3mjkX1 LYS 165 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.66 3mjkX1 LYS 165 HG2 -0.04 -0.00 0.02 -0.04 1.46 1.39 3mjkX1 LYS 165 HG3 -0.03 0.02 -0.33 -0.04 1.46 1.08 3mjkX1 LYS 165 HD2 -0.06 0.03 -0.08 -0.04 1.69 1.54 3mjkX1 LYS 165 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.59 3mjkX1 LYS 165 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 3mjkX1 LYS 165 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 3mjkX1 GLU 166 H 0.01 0.12 0.19 -0.55 8.60 8.36 3mjkX1 GLU 166 HA 0.03 0.24 0.86 -0.75 4.29 4.67 3mjkX1 GLU 166 HB2 0.02 -0.04 0.08 -0.04 2.09 2.10 3mjkX1 GLU 166 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 3mjkX1 GLU 166 HG2 0.04 0.04 -0.14 -0.04 2.34 2.24 3mjkX1 GLU 166 HG3 0.02 -0.04 -0.01 -0.04 2.34 2.27 3mjkX1 VAL 167 H 0.02 0.69 0.39 -0.55 8.24 8.79 3mjkX1 VAL 167 HA -0.01 0.13 0.96 -0.75 4.13 4.46 3mjkX1 VAL 167 HB -0.01 -0.02 -0.00 -0.04 2.12 2.05 3mjkX1 VAL 167 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.89 3mjkX1 VAL 167 HG23 -0.06 0.01 -0.22 -0.04 0.95 0.64 3mjkX1 GLN 168 H 0.00 0.15 0.18 -0.55 8.47 8.25 3mjkX1 GLN 168 HA 0.02 0.22 0.80 -0.75 4.36 4.64 3mjkX1 GLN 168 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 3mjkX1 GLN 168 HB3 0.00 -0.01 0.16 -0.04 2.02 2.13 3mjkX1 GLN 168 HG2 0.01 0.09 -0.24 -0.04 2.40 2.22 3mjkX1 GLN 168 HG3 0.01 -0.04 -0.05 -0.04 2.39 2.27 3mjkX1 GLN 168 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 3mjkX1 GLN 168 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 3mjkX1 VAL 169 H 0.03 0.77 0.47 -0.55 8.24 8.95 3mjkX1 VAL 169 HA 0.03 0.21 0.93 -0.75 4.13 4.55 3mjkX1 VAL 169 HB 0.05 0.01 -0.06 -0.04 2.12 2.08 3mjkX1 VAL 169 HG13 0.10 -0.02 -0.27 -0.04 0.97 0.73 3mjkX1 VAL 169 HG23 0.05 0.01 -0.13 -0.04 0.95 0.85 3mjkX1 ARG 170 H 0.05 0.18 0.16 -0.55 8.46 8.30 3mjkX1 ARG 170 HA 0.02 0.27 1.10 -0.75 4.34 4.97 3mjkX1 ARG 170 HB2 0.00 -0.02 0.05 -0.04 1.90 1.89 3mjkX1 ARG 170 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 3mjkX1 ARG 170 HG2 0.03 0.13 0.03 -0.04 1.67 1.82 3mjkX1 ARG 170 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.48 3mjkX1 ARG 170 HD2 -0.14 -0.00 -0.08 -0.04 3.22 2.96 3mjkX1 ARG 170 HD3 -0.12 -0.03 -0.06 -0.04 3.22 2.97 3mjkX1 LEU 171 H 0.01 0.72 0.41 -0.55 8.37 8.96 3mjkX1 LEU 171 HA -0.22 0.15 0.88 -0.75 4.35 4.41 3mjkX1 LEU 171 HB2 -0.02 -0.02 0.00 -0.04 1.64 1.57 3mjkX1 LEU 171 HB3 -0.10 0.03 -0.05 -0.04 1.64 1.48 3mjkX1 LEU 171 HG 0.01 -0.00 -0.20 -0.04 1.64 1.41 3mjkX1 LEU 171 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3mjkX1 LEU 171 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.66 3mjkX1 GLU 172 H -0.26 0.22 0.18 -0.55 8.60 8.19 3mjkX1 GLU 172 HA -0.10 0.29 1.09 -0.75 4.29 4.82 3mjkX1 GLU 172 HB2 0.09 0.00 -0.06 -0.04 2.09 2.08 3mjkX1 GLU 172 HB3 -0.11 -0.02 0.10 -0.04 1.99 1.92 3mjkX1 GLU 172 HG2 0.02 -0.01 -0.26 -0.04 2.34 2.05 3mjkX1 GLU 172 HG3 -0.24 0.02 0.01 -0.04 2.34 2.10 3mjkX1 GLU 173 H -0.08 0.63 0.39 -0.55 8.60 9.00 3mjkX1 GLU 173 HA -0.10 0.32 0.97 -0.75 4.29 4.73 3mjkX1 GLU 173 HB2 -0.00 -0.03 0.04 -0.04 2.09 2.06 3mjkX1 GLU 173 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 3mjkX1 GLU 173 HG2 -0.08 0.26 -0.23 -0.04 2.34 2.25 3mjkX1 GLU 173 HG3 -0.03 -0.00 -0.27 -0.04 2.34 1.99 3mjkX1 HIS 174 H -0.00 0.74 0.24 -0.55 8.41 8.84 3mjkX1 HIS 174 HA -0.05 0.15 1.03 -0.75 4.63 5.02 3mjkX1 HIS 174 HB2 -0.03 -0.06 -0.09 -0.04 3.26 3.03 3mjkX1 HIS 174 HB3 -0.03 0.02 -0.00 -0.04 3.20 3.14 3mjkX1 HIS 174 HD2 -0.08 -0.01 -0.55 -0.04 6.97 6.29 3mjkX1 HIS 174 HE1 -0.01 0.10 0.03 -0.04 7.75 7.83 3mjkX1 LEU 175 H 0.01 0.68 0.39 -0.55 8.37 8.91 3mjkX1 LEU 175 HA -0.01 0.20 0.95 -0.75 4.35 4.73 3mjkX1 LEU 175 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 3mjkX1 LEU 175 HB3 -0.04 -0.01 0.03 -0.04 1.64 1.58 3mjkX1 LEU 175 HG -0.01 -0.00 -0.30 -0.04 1.64 1.29 3mjkX1 LEU 175 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.62 3mjkX1 LEU 175 HD23 -0.16 0.03 -0.21 -0.04 0.89 0.51 3mjkX1 GLU 176 H -0.01 0.20 0.32 -0.55 8.60 8.55 3mjkX1 GLU 176 HA -0.00 0.20 0.79 -0.75 4.29 4.52 3mjkX1 GLU 176 HB2 -0.02 -0.09 -0.04 -0.04 2.09 1.91 3mjkX1 GLU 176 HB3 -0.01 0.09 -0.02 -0.04 1.99 2.00 3mjkX1 GLU 176 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 3mjkX1 GLU 176 HG3 -0.01 0.18 -0.29 -0.04 2.34 2.18 3mjkX1 CYS 177 H -0.00 0.31 0.21 -0.55 8.50 8.47 3mjkX1 CYS 177 HA -0.02 0.19 1.12 -0.75 4.58 5.11 3mjkX1 CYS 177 HB2 0.01 0.06 -0.25 -0.04 2.97 2.76 3mjkX1 CYS 177 HB3 0.01 0.11 -0.15 -0.04 2.97 2.91 3mjkX1 ALA 178 H -0.01 0.80 0.34 -0.55 8.40 8.98 3mjkX1 ALA 178 HA -0.00 0.11 0.62 -0.75 4.34 4.32 3mjkX1 ALA 178 HB3 -0.01 0.03 -0.14 -0.04 1.41 1.24 3mjkX1 CYS 179 H -0.00 0.19 0.11 -0.55 8.50 8.25 3mjkX1 CYS 179 HA -0.00 0.29 0.76 -0.75 4.58 4.88 3mjkX1 CYS 179 HB2 -0.00 -0.01 0.20 -0.04 2.97 3.11 3mjkX1 CYS 179 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 3mjkX1 ALA 180 H -0.00 0.53 0.26 -0.55 8.40 8.64 3mjkX1 ALA 180 HA -0.00 0.17 0.82 -0.75 4.34 4.57 3mjkX1 ALA 180 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 3mjkX1 THR 181 H -0.00 0.14 0.05 -0.55 8.28 7.92 3mjkX1 THR 181 HA -0.00 0.28 0.83 -0.75 4.39 4.74 3mjkX1 THR 181 HB -0.00 0.07 -0.01 -0.04 4.32 4.34 3mjkX1 THR 181 HG23 -0.00 -0.01 0.06 -0.04 1.22 1.23