============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 3 1.040 10.127 20.936 4.722 -99.200 -91.000 TRP6 3 1.020 10.594 18.637 4.434 -99.200 -91.000 PHE 15 1.000 19.815 15.019 -1.123 -99.200 -91.000 HIS 17 0.900 28.806 15.773 4.937 -99.200 -91.000 TYR 20 0.840 24.233 14.557 -5.826 -99.200 -91.000 TYR 35 0.840 10.904 -3.452 -4.927 -99.200 -91.000 TRP 37 1.040 7.233 -4.073 -10.686 -99.200 -91.000 TRP6 37 1.020 7.525 -5.782 -9.072 -99.200 -91.000 HIS 41 0.900 8.732 2.183 -16.823 -99.200 -91.000 PHE 42 1.000 15.527 2.818 -16.643 -99.200 -91.000 HIS 55 0.900 16.312 7.519 -14.557 -99.200 -91.000 HIS 61 0.900 23.607 15.646 -10.936 -99.200 -91.000 TYR 77 0.840 11.186 17.439 -7.502 -99.200 -91.000 HIS 84 0.900 10.411 10.896 -14.682 -99.200 -91.000 HIS 89 0.900 2.779 6.496 -21.495 -99.200 -91.000 PHE 95 1.000 7.831 8.461 -9.978 -99.200 -91.000 HIS 112 0.900 27.158 1.207 13.666 -99.200 -91.000 PHE 114 1.000 19.752 6.344 6.686 -99.200 -91.000 PHE 122 1.000 17.425 10.107 1.905 -99.200 -91.000 PHE 125 1.000 14.205 15.953 -0.319 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5xB1 VAL 1 HA -0.22 -0.07 0.19 -0.75 4.13 3.27 1s5xB1 VAL 1 HB -0.68 -0.01 0.02 -0.04 2.12 1.41 1s5xB1 VAL 1 HG13 -0.18 -0.01 0.03 -0.04 0.97 0.77 1s5xB1 VAL 1 HG23 -0.41 -0.02 -0.15 -0.04 0.95 0.33 1s5xB1 GLU 2 H -0.39 0.14 0.14 -0.55 8.60 7.94 1s5xB1 GLU 2 HA -0.15 0.19 0.89 -0.75 4.29 4.47 1s5xB1 GLU 2 HB2 -0.12 0.01 -0.02 -0.04 2.09 1.92 1s5xB1 GLU 2 HB3 -0.13 -0.06 0.00 -0.04 1.99 1.77 1s5xB1 GLU 2 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 1s5xB1 GLU 2 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1s5xB1 TRP 3 H 0.14 0.24 0.15 -0.55 7.97 7.95 1s5xB1 TRP 3 HA 0.02 0.14 1.05 -0.75 4.62 5.08 1s5xB1 TRP 3 HB2 0.02 0.00 0.06 -0.04 3.23 3.27 1s5xB1 TRP 3 HB3 0.02 -0.03 0.03 -0.04 3.23 3.21 1s5xB1 TRP 3 HD1 0.02 -0.02 -0.12 -0.04 7.22 7.07 1s5xB1 TRP 3 HE1 0.05 0.37 0.04 -0.04 10.20 10.62 1s5xB1 TRP 3 HE3 0.05 -0.13 -0.00 -0.04 7.59 7.46 1s5xB1 TRP 3 HZ2 0.12 0.03 -0.02 -0.04 7.44 7.53 1s5xB1 TRP 3 HZ3 0.11 -0.03 -0.05 -0.04 7.13 7.12 1s5xB1 TRP 3 HH2 0.19 -0.00 -0.18 -0.04 7.19 7.15 1s5xB1 THR 4 H 0.22 0.08 0.16 -0.55 8.28 8.19 1s5xB1 THR 4 HA 0.09 0.21 0.55 -0.75 4.39 4.48 1s5xB1 THR 4 HB 0.06 0.02 0.21 -0.04 4.32 4.56 1s5xB1 THR 4 HG23 0.06 0.06 0.05 -0.04 1.22 1.35 1s5xB1 ASP 5 H 0.06 0.18 0.20 -0.55 8.40 8.29 1s5xB1 ASP 5 HA 0.05 0.21 0.62 -0.75 4.63 4.75 1s5xB1 ASP 5 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 1s5xB1 ASP 5 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 1s5xB1 LYS 6 H 0.05 0.05 0.03 -0.55 8.42 7.99 1s5xB1 LYS 6 HA 0.02 0.15 0.44 -0.75 4.32 4.18 1s5xB1 LYS 6 HB2 0.02 0.07 0.10 -0.04 1.87 2.03 1s5xB1 LYS 6 HB3 0.04 -0.06 0.12 -0.04 1.79 1.84 1s5xB1 LYS 6 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 1s5xB1 LYS 6 HG3 0.04 0.00 -0.29 -0.04 1.46 1.17 1s5xB1 LYS 6 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 1s5xB1 LYS 6 HD3 0.01 -0.03 0.10 -0.04 1.68 1.73 1s5xB1 LYS 6 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1s5xB1 LYS 6 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 1s5xB1 GLU 7 H 0.10 -0.00 -0.34 -0.55 8.60 7.81 1s5xB1 GLU 7 HA 0.10 0.07 0.39 -0.75 4.29 4.09 1s5xB1 GLU 7 HB2 0.30 0.06 0.11 -0.04 2.09 2.51 1s5xB1 GLU 7 HB3 0.36 0.11 0.02 -0.04 1.99 2.44 1s5xB1 GLU 7 HG2 0.17 0.05 0.04 -0.04 2.34 2.57 1s5xB1 GLU 7 HG3 0.13 -0.11 0.06 -0.04 2.34 2.38 1s5xB1 ARG 8 H 0.06 0.33 -0.26 -0.55 8.46 8.03 1s5xB1 ARG 8 HA -0.22 0.05 0.32 -0.75 4.34 3.74 1s5xB1 ARG 8 HB2 -0.02 0.06 0.15 -0.04 1.90 2.04 1s5xB1 ARG 8 HB3 -0.10 0.02 0.01 -0.04 1.80 1.69 1s5xB1 ARG 8 HG2 -0.21 -0.01 0.02 -0.04 1.67 1.43 1s5xB1 ARG 8 HG3 0.07 0.13 0.05 -0.04 1.67 1.87 1s5xB1 ARG 8 HD2 0.04 -0.07 -0.04 -0.04 3.22 3.10 1s5xB1 ARG 8 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1s5xB1 SER 9 H -0.01 0.39 -0.42 -0.55 8.46 7.87 1s5xB1 SER 9 HA -0.05 0.07 0.48 -0.75 4.49 4.23 1s5xB1 SER 9 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.97 1s5xB1 SER 9 HB3 -0.01 0.07 0.18 -0.04 3.93 4.13 1s5xB1 ILE 10 H -0.01 0.48 -0.04 -0.55 8.25 8.14 1s5xB1 ILE 10 HA -0.03 0.04 0.45 -0.75 4.18 3.88 1s5xB1 ILE 10 HB 0.03 0.04 0.20 -0.04 1.89 2.13 1s5xB1 ILE 10 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.43 1s5xB1 ILE 10 HG13 0.01 0.30 0.16 -0.04 1.21 1.64 1s5xB1 ILE 10 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 1s5xB1 ILE 10 HD13 0.02 -0.05 -0.12 -0.04 0.88 0.69 1s5xB1 ILE 11 H -0.03 0.53 -0.03 -0.55 8.25 8.17 1s5xB1 ILE 11 HA 0.13 0.01 0.35 -0.75 4.18 3.91 1s5xB1 ILE 11 HB -0.26 0.10 0.07 -0.04 1.89 1.76 1s5xB1 ILE 11 HG12 0.09 -0.02 -0.11 -0.04 1.49 1.42 1s5xB1 ILE 11 HG13 0.04 -0.07 -0.01 -0.04 1.21 1.13 1s5xB1 ILE 11 HG23 -0.57 0.00 -0.14 -0.04 0.93 0.19 1s5xB1 ILE 11 HD13 -0.18 0.02 -0.06 -0.04 0.88 0.63 1s5xB1 SER 12 H -0.09 0.37 -0.31 -0.55 8.46 7.88 1s5xB1 SER 12 HA -0.06 0.03 0.41 -0.75 4.49 4.11 1s5xB1 SER 12 HB2 -0.12 0.04 0.14 -0.04 3.95 3.97 1s5xB1 SER 12 HB3 -0.07 0.09 0.20 -0.04 3.93 4.11 1s5xB1 ASP 13 H -0.06 0.53 -0.16 -0.55 8.40 8.17 1s5xB1 ASP 13 HA -0.18 0.00 0.46 -0.75 4.63 4.16 1s5xB1 ASP 13 HB2 -0.12 0.00 0.13 -0.04 2.71 2.68 1s5xB1 ASP 13 HB3 -0.11 0.08 0.24 -0.04 2.70 2.87 1s5xB1 ILE 14 H -0.04 0.75 -0.01 -0.55 8.25 8.41 1s5xB1 ILE 14 HA -0.11 -0.02 0.34 -0.75 4.18 3.64 1s5xB1 ILE 14 HB 0.08 0.13 0.17 -0.04 1.89 2.24 1s5xB1 ILE 14 HG12 -0.07 -0.03 0.00 -0.04 1.49 1.34 1s5xB1 ILE 14 HG13 -0.03 0.08 0.05 -0.04 1.21 1.28 1s5xB1 ILE 14 HG23 -0.40 -0.02 -0.21 -0.04 0.93 0.26 1s5xB1 ILE 14 HD13 0.04 -0.04 -0.09 -0.04 0.88 0.74 1s5xB1 PHE 15 H 0.26 0.51 -0.23 -0.55 8.34 8.32 1s5xB1 PHE 15 HA 0.11 -0.00 0.48 -0.75 4.62 4.45 1s5xB1 PHE 15 HB2 -0.03 0.14 0.14 -0.04 3.15 3.36 1s5xB1 PHE 15 HB3 0.10 -0.03 -0.01 -0.04 3.06 3.08 1s5xB1 PHE 15 HD2 0.06 0.20 0.03 -0.04 7.28 7.53 1s5xB1 PHE 15 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 1s5xB1 PHE 15 HZ 0.34 -0.03 -0.09 -0.04 7.32 7.50 1s5xB1 SER 16 H 0.08 0.46 -0.08 -0.55 8.46 8.38 1s5xB1 SER 16 HA 0.06 0.05 0.51 -0.75 4.49 4.36 1s5xB1 SER 16 HB2 0.09 -0.07 0.09 -0.04 3.95 4.02 1s5xB1 SER 16 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 1s5xB1 HIS 17 H 0.09 0.44 -0.23 -0.55 8.41 8.16 1s5xB1 HIS 17 HA -0.03 0.07 0.59 -0.75 4.63 4.50 1s5xB1 HIS 17 HB2 -0.03 0.11 0.05 -0.04 3.26 3.35 1s5xB1 HIS 17 HB3 -0.03 -0.08 0.08 -0.04 3.20 3.13 1s5xB1 HIS 17 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.86 1s5xB1 HIS 17 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 1s5xB1 MET 18 H 0.04 0.26 -0.44 -0.55 8.47 7.78 1s5xB1 MET 18 HA -0.02 0.01 0.57 -0.75 4.52 4.34 1s5xB1 MET 18 HB2 -0.11 0.21 0.08 -0.04 2.15 2.28 1s5xB1 MET 18 HB3 0.13 0.08 0.09 -0.04 2.03 2.29 1s5xB1 MET 18 HG2 0.10 -0.11 -0.30 -0.04 2.63 2.27 1s5xB1 MET 18 HG3 -0.08 -0.01 -0.03 -0.04 2.56 2.39 1s5xB1 MET 18 HE3 -0.56 0.00 -0.15 -0.04 2.10 1.35 1s5xB1 ASP 19 H -0.00 0.17 0.13 -0.55 8.40 8.15 1s5xB1 ASP 19 HA -0.08 0.19 0.77 -0.75 4.63 4.76 1s5xB1 ASP 19 HB2 -0.03 0.15 0.07 -0.04 2.71 2.86 1s5xB1 ASP 19 HB3 -0.01 -0.02 0.23 -0.04 2.70 2.86 1s5xB1 TYR 20 H -0.06 0.35 0.06 -0.55 8.29 8.09 1s5xB1 TYR 20 HA -0.05 0.04 0.37 -0.75 4.56 4.16 1s5xB1 TYR 20 HB2 -0.08 0.00 0.10 -0.04 3.06 3.04 1s5xB1 TYR 20 HB3 -0.13 0.04 0.04 -0.04 2.98 2.88 1s5xB1 TYR 20 HD2 -0.48 -0.09 -0.14 -0.04 7.15 6.40 1s5xB1 TYR 20 HE2 -0.05 0.04 -0.03 -0.04 6.85 6.77 1s5xB1 ASP 21 H 0.09 0.13 -0.14 -0.55 8.40 7.93 1s5xB1 ASP 21 HA 0.08 0.10 0.42 -0.75 4.63 4.47 1s5xB1 ASP 21 HB2 0.04 -0.01 -0.01 -0.04 2.71 2.69 1s5xB1 ASP 21 HB3 0.04 0.05 0.04 -0.04 2.70 2.79 1s5xB1 ASP 22 H 0.04 0.24 -0.46 -0.55 8.40 7.67 1s5xB1 ASP 22 HA 0.00 0.21 0.89 -0.75 4.63 4.98 1s5xB1 ASP 22 HB2 -0.00 -0.03 -0.00 -0.04 2.71 2.63 1s5xB1 ASP 22 HB3 -0.00 0.06 0.13 -0.04 2.70 2.84 1s5xB1 ILE 23 H 0.02 0.45 0.15 -0.55 8.25 8.32 1s5xB1 ILE 23 HA -0.03 0.08 0.43 -0.75 4.18 3.90 1s5xB1 ILE 23 HB -0.00 -0.00 0.06 -0.04 1.89 1.90 1s5xB1 ILE 23 HG12 -0.02 0.05 0.08 -0.04 1.49 1.57 1s5xB1 ILE 23 HG13 -0.06 -0.00 -0.02 -0.04 1.21 1.09 1s5xB1 ILE 23 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1s5xB1 ILE 23 HD13 -0.08 0.01 -0.08 -0.04 0.88 0.68 1s5xB1 GLY 24 H 0.02 0.50 -0.03 -0.55 8.43 8.37 1s5xB1 GLY 24 HA2 -0.02 0.03 0.28 -0.51 4.01 3.78 1s5xB1 GLY 24 HA3 0.00 0.12 0.02 -0.51 4.01 3.63 1s5xB1 PRO 25 HA -0.02 0.02 0.43 -0.51 4.44 4.36 1s5xB1 PRO 25 HB2 -0.01 0.09 0.00 -0.04 2.28 2.33 1s5xB1 PRO 25 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1s5xB1 PRO 25 HG2 0.02 0.22 0.08 -0.04 2.03 2.30 1s5xB1 PRO 25 HG3 0.02 -0.01 0.07 -0.04 2.03 2.06 1s5xB1 PRO 25 HD2 0.01 0.12 -0.54 -0.04 3.68 3.23 1s5xB1 PRO 25 HD3 0.03 0.07 -0.04 -0.04 3.65 3.66 1s5xB1 LYS 26 H -0.02 0.38 -0.34 -0.55 8.42 7.88 1s5xB1 LYS 26 HA -0.03 0.02 0.45 -0.75 4.32 4.01 1s5xB1 LYS 26 HB2 -0.03 0.10 0.15 -0.04 1.87 2.04 1s5xB1 LYS 26 HB3 -0.04 -0.06 0.02 -0.04 1.79 1.67 1s5xB1 LYS 26 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1s5xB1 LYS 26 HG3 -0.02 0.20 0.10 -0.04 1.46 1.69 1s5xB1 LYS 26 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.58 1s5xB1 LYS 26 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 1s5xB1 LYS 26 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1s5xB1 LYS 26 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1s5xB1 ALA 27 H -0.02 0.64 -0.06 -0.55 8.40 8.41 1s5xB1 ALA 27 HA -0.02 0.05 0.39 -0.75 4.34 4.01 1s5xB1 ALA 27 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1s5xB1 LEU 28 H -0.02 0.48 -0.12 -0.55 8.37 8.16 1s5xB1 LEU 28 HA -0.02 0.03 0.42 -0.75 4.35 4.03 1s5xB1 LEU 28 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 1s5xB1 LEU 28 HB3 -0.06 0.06 0.05 -0.04 1.64 1.64 1s5xB1 LEU 28 HG -0.27 -0.04 -0.15 -0.04 1.64 1.14 1s5xB1 LEU 28 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1s5xB1 LEU 28 HD23 -0.10 0.05 -0.08 -0.04 0.89 0.72 1s5xB1 SER 29 H -0.06 0.55 -0.16 -0.55 8.46 8.25 1s5xB1 SER 29 HA -0.09 0.00 0.30 -0.75 4.49 3.95 1s5xB1 SER 29 HB2 -0.05 0.12 0.14 -0.04 3.95 4.12 1s5xB1 SER 29 HB3 -0.05 -0.13 -0.10 -0.04 3.93 3.60 1s5xB1 ARG 30 H -0.05 0.60 -0.20 -0.55 8.46 8.26 1s5xB1 ARG 30 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1s5xB1 ARG 30 HB2 -0.05 0.07 0.13 -0.04 1.90 2.02 1s5xB1 ARG 30 HB3 -0.03 0.12 0.13 -0.04 1.80 1.98 1s5xB1 ARG 30 HG2 -0.05 -0.03 -0.13 -0.04 1.67 1.41 1s5xB1 ARG 30 HG3 -0.07 -0.05 0.04 -0.04 1.67 1.55 1s5xB1 ARG 30 HD2 -0.03 0.06 -0.01 -0.04 3.22 3.20 1s5xB1 ARG 30 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 1s5xB1 CYS 31 H -0.04 0.47 -0.32 -0.55 8.50 8.07 1s5xB1 CYS 31 HA 0.03 -0.02 0.38 -0.75 4.58 4.22 1s5xB1 CYS 31 HB2 0.03 0.04 0.10 -0.04 2.97 3.11 1s5xB1 CYS 31 HB3 -0.01 0.16 0.13 -0.04 2.97 3.21 1s5xB1 LEU 32 H -0.08 0.57 -0.17 -0.55 8.37 8.14 1s5xB1 LEU 32 HA -0.09 0.01 0.27 -0.75 4.35 3.79 1s5xB1 LEU 32 HB2 -0.10 0.08 0.06 -0.04 1.64 1.64 1s5xB1 LEU 32 HB3 -0.06 -0.07 -0.02 -0.04 1.64 1.45 1s5xB1 LEU 32 HG -0.18 0.18 -0.08 -0.04 1.64 1.52 1s5xB1 LEU 32 HD13 -0.27 -0.02 -0.07 -0.04 0.93 0.53 1s5xB1 LEU 32 HD23 -0.01 -0.04 -0.31 -0.04 0.89 0.49 1s5xB1 ILE 33 H -0.11 0.36 -0.39 -0.55 8.25 7.56 1s5xB1 ILE 33 HA -0.10 0.09 0.65 -0.75 4.18 4.07 1s5xB1 ILE 33 HB -0.10 0.06 0.11 -0.04 1.89 1.92 1s5xB1 ILE 33 HG12 -0.06 -0.05 -0.04 -0.04 1.49 1.30 1s5xB1 ILE 33 HG13 -0.07 0.16 -0.03 -0.04 1.21 1.23 1s5xB1 ILE 33 HG23 -0.08 -0.02 -0.08 -0.04 0.93 0.71 1s5xB1 ILE 33 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.69 1s5xB1 VAL 34 H -0.22 0.62 0.01 -0.55 8.24 8.09 1s5xB1 VAL 34 HA -0.30 0.06 0.53 -0.75 4.13 3.66 1s5xB1 VAL 34 HB -0.57 0.03 0.07 -0.04 2.12 1.61 1s5xB1 VAL 34 HG13 -0.81 -0.03 -0.05 -0.04 0.97 0.05 1s5xB1 VAL 34 HG23 -0.19 0.02 0.04 -0.04 0.95 0.77 1s5xB1 TYR 35 H -0.35 0.54 -0.24 -0.55 8.29 7.69 1s5xB1 TYR 35 HA -1.11 0.13 0.77 -0.75 4.56 3.60 1s5xB1 TYR 35 HB2 -0.57 0.10 0.18 -0.04 3.06 2.73 1s5xB1 TYR 35 HB3 -1.41 -0.10 0.11 -0.04 2.98 1.53 1s5xB1 TYR 35 HD2 -0.17 0.02 -0.01 -0.04 7.15 6.96 1s5xB1 TYR 35 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1s5xB1 PRO 36 HA -0.11 0.33 0.42 -0.51 4.44 4.57 1s5xB1 PRO 36 HB2 0.15 -0.05 -0.00 -0.04 2.28 2.35 1s5xB1 PRO 36 HB3 0.02 0.01 0.09 -0.04 2.02 2.11 1s5xB1 PRO 36 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1s5xB1 PRO 36 HG3 -0.09 0.25 0.01 -0.04 2.03 2.16 1s5xB1 PRO 36 HD2 -0.22 0.01 0.04 -0.04 3.68 3.47 1s5xB1 PRO 36 HD3 -0.32 0.36 -0.81 -0.04 3.65 2.84 1s5xB1 TRP 37 H -0.17 0.12 -0.36 -0.55 7.97 7.01 1s5xB1 TRP 37 HA 0.03 0.10 0.47 -0.75 4.62 4.46 1s5xB1 TRP 37 HB2 0.02 0.01 0.11 -0.04 3.23 3.33 1s5xB1 TRP 37 HB3 0.03 0.01 0.07 -0.04 3.23 3.30 1s5xB1 TRP 37 HD1 0.04 -0.01 -0.17 -0.04 7.22 7.04 1s5xB1 TRP 37 HE1 -0.02 -0.04 -0.06 -0.04 10.20 10.03 1s5xB1 TRP 37 HE3 0.06 -0.02 -0.02 -0.04 7.59 7.57 1s5xB1 TRP 37 HZ2 0.04 -0.01 -0.01 -0.04 7.44 7.41 1s5xB1 TRP 37 HZ3 0.08 0.04 0.03 -0.04 7.13 7.24 1s5xB1 TRP 37 HH2 0.21 0.03 0.03 -0.04 7.19 7.42 1s5xB1 THR 38 H -0.25 0.59 -0.21 -0.55 8.28 7.85 1s5xB1 THR 38 HA 0.26 0.08 0.59 -0.75 4.39 4.56 1s5xB1 THR 38 HB 0.12 -0.04 0.03 -0.04 4.32 4.40 1s5xB1 THR 38 HG23 -0.15 -0.02 0.01 -0.04 1.22 1.02 1s5xB1 GLN 39 H 0.05 0.45 -0.25 -0.55 8.47 8.17 1s5xB1 GLN 39 HA 0.18 0.04 0.31 -0.75 4.36 4.13 1s5xB1 GLN 39 HB2 0.05 0.22 0.14 -0.04 2.15 2.52 1s5xB1 GLN 39 HB3 0.06 -0.06 -0.03 -0.04 2.02 1.94 1s5xB1 GLN 39 HG2 0.01 -0.10 0.01 -0.04 2.40 2.28 1s5xB1 GLN 39 HG3 -0.02 0.09 0.12 -0.04 2.39 2.55 1s5xB1 GLN 39 HE21 -0.02 -0.11 0.04 -0.04 6.97 6.84 1s5xB1 GLN 39 HE22 -0.05 0.67 0.12 -0.04 7.69 8.39 1s5xB1 ARG 40 H 0.04 0.25 -0.45 -0.55 8.46 7.75 1s5xB1 ARG 40 HA -0.01 0.04 0.35 -0.75 4.34 3.97 1s5xB1 ARG 40 HB2 -0.11 -0.00 0.07 -0.04 1.90 1.82 1s5xB1 ARG 40 HB3 -0.03 -0.01 0.09 -0.04 1.80 1.81 1s5xB1 ARG 40 HG2 -0.23 0.21 0.10 -0.04 1.67 1.71 1s5xB1 ARG 40 HG3 -0.72 0.05 -0.14 -0.04 1.67 0.81 1s5xB1 ARG 40 HD2 -0.15 -0.02 0.00 -0.04 3.22 3.00 1s5xB1 ARG 40 HD3 -0.06 -0.04 0.06 -0.04 3.22 3.14 1s5xB1 HIS 41 H -0.08 0.31 -0.28 -0.55 8.41 7.81 1s5xB1 HIS 41 HA -0.18 0.11 0.38 -0.75 4.63 4.19 1s5xB1 HIS 41 HB2 -0.33 0.07 0.02 -0.04 3.26 2.97 1s5xB1 HIS 41 HB3 -0.44 -0.01 0.11 -0.04 3.20 2.82 1s5xB1 HIS 41 HD2 0.05 0.07 0.14 -0.04 6.97 7.18 1s5xB1 HIS 41 HE1 0.02 0.37 0.06 -0.04 7.75 8.16 1s5xB1 PHE 42 H 0.10 0.39 -0.86 -0.55 8.34 7.41 1s5xB1 PHE 42 HA 0.00 0.18 0.76 -0.75 4.62 4.80 1s5xB1 PHE 42 HB2 0.01 0.08 0.04 -0.04 3.15 3.24 1s5xB1 PHE 42 HB3 0.01 -0.11 0.15 -0.04 3.06 3.07 1s5xB1 PHE 42 HD2 0.01 0.04 -0.11 -0.04 7.28 7.17 1s5xB1 PHE 42 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 1s5xB1 PHE 42 HZ -0.49 -0.03 -0.08 -0.04 7.32 6.67 1s5xB1 SER 43 H 0.00 0.47 -0.13 -0.55 8.46 8.25 1s5xB1 SER 43 HA 0.05 0.05 0.61 -0.75 4.49 4.45 1s5xB1 SER 43 HB2 -0.01 0.08 0.24 -0.04 3.95 4.22 1s5xB1 SER 43 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 1s5xB1 GLY 44 H 0.06 0.51 -0.16 -0.55 8.43 8.31 1s5xB1 GLY 44 HA2 0.02 0.03 0.13 -0.51 4.01 3.69 1s5xB1 GLY 44 HA3 0.02 0.17 0.31 -0.51 4.01 3.99 1s5xB1 ALA 53 HA -0.01 0.03 0.22 -0.75 4.34 3.84 1s5xB1 ALA 53 HB3 -0.01 -0.01 0.08 -0.04 1.41 1.43 1s5xB1 ILE 54 H -0.02 0.18 0.13 -0.55 8.25 7.98 1s5xB1 ILE 54 HA -0.03 0.09 0.59 -0.75 4.18 4.08 1s5xB1 ILE 54 HB -0.04 -0.01 0.11 -0.04 1.89 1.91 1s5xB1 ILE 54 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.40 1s5xB1 ILE 54 HG13 -0.02 -0.06 -0.04 -0.04 1.21 1.05 1s5xB1 ILE 54 HG23 -0.07 0.01 -0.12 -0.04 0.93 0.71 1s5xB1 ILE 54 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1s5xB1 ILE 55 H -0.03 0.13 -0.04 -0.55 8.25 7.76 1s5xB1 ILE 55 HA -0.04 0.08 0.38 -0.75 4.18 3.85 1s5xB1 ILE 55 HB -0.02 0.04 0.03 -0.04 1.89 1.89 1s5xB1 ILE 55 HG12 -0.04 0.01 -0.02 -0.04 1.49 1.41 1s5xB1 ILE 55 HG13 -0.04 -0.07 0.03 -0.04 1.21 1.10 1s5xB1 ILE 55 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.75 1s5xB1 ILE 55 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 1s5xB1 GLY 56 H -0.02 0.17 -0.46 -0.55 8.43 7.58 1s5xB1 GLY 56 HA2 -0.01 0.16 0.65 -0.51 4.01 4.30 1s5xB1 GLY 56 HA3 -0.01 0.00 0.23 -0.51 4.01 3.73 1s5xB1 ASN 57 H -0.02 0.33 -0.41 -0.55 8.53 7.89 1s5xB1 ASN 57 HA 0.00 0.03 0.43 -0.75 4.76 4.47 1s5xB1 ASN 57 HB2 -0.00 0.19 -0.54 -0.04 2.88 2.48 1s5xB1 ASN 57 HB3 -0.02 0.11 0.36 -0.04 2.79 3.20 1s5xB1 ASN 57 HD21 0.04 0.04 0.13 -0.04 7.03 7.19 1s5xB1 ASN 57 HD22 0.02 0.08 0.42 -0.04 7.74 8.22 1s5xB1 ALA 58 H 0.01 0.22 0.22 -0.55 8.40 8.31 1s5xB1 ALA 58 HA 0.02 0.10 0.38 -0.75 4.34 4.07 1s5xB1 ALA 58 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 1s5xB1 ASN 59 H 0.04 0.11 -0.15 -0.55 8.53 7.98 1s5xB1 ASN 59 HA 0.08 0.08 0.45 -0.75 4.76 4.61 1s5xB1 ASN 59 HB2 0.09 0.03 0.07 -0.04 2.88 3.03 1s5xB1 ASN 59 HB3 0.13 0.09 0.02 -0.04 2.79 2.99 1s5xB1 ASN 59 HD21 0.04 -0.03 0.03 -0.04 7.03 7.04 1s5xB1 ASN 59 HD22 0.06 0.06 0.06 -0.04 7.74 7.88 1s5xB1 VAL 60 H 0.00 0.12 -0.17 -0.55 8.24 7.64 1s5xB1 VAL 60 HA -0.20 0.07 0.43 -0.75 4.13 3.67 1s5xB1 VAL 60 HB -0.07 0.20 0.20 -0.04 2.12 2.41 1s5xB1 VAL 60 HG13 -0.17 -0.00 -0.16 -0.04 0.97 0.59 1s5xB1 VAL 60 HG23 -0.26 -0.01 0.06 -0.04 0.95 0.71 1s5xB1 ALA 61 H -0.00 0.47 -0.16 -0.55 8.40 8.16 1s5xB1 ALA 61 HA 0.00 -0.02 0.36 -0.75 4.34 3.93 1s5xB1 ALA 61 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1s5xB1 ALA 62 H 0.06 0.71 -0.04 -0.55 8.40 8.58 1s5xB1 ALA 62 HA 0.07 -0.03 0.38 -0.75 4.34 4.01 1s5xB1 ALA 62 HB3 0.08 0.02 0.11 -0.04 1.41 1.59 1s5xB1 HIS 63 H 0.19 0.55 -0.22 -0.55 8.41 8.39 1s5xB1 HIS 63 HA 0.12 0.00 0.50 -0.75 4.63 4.50 1s5xB1 HIS 63 HB2 0.26 0.03 0.08 -0.04 3.26 3.59 1s5xB1 HIS 63 HB3 0.13 0.12 0.08 -0.04 3.20 3.48 1s5xB1 HIS 63 HD2 0.18 -0.01 -0.00 -0.04 6.97 7.10 1s5xB1 HIS 63 HE1 0.25 -0.01 -0.07 -0.04 7.75 7.87 1s5xB1 GLY 64 H 0.06 0.58 -0.21 -0.55 8.43 8.30 1s5xB1 GLY 64 HA2 -0.03 -0.00 0.40 -0.51 4.01 3.86 1s5xB1 GLY 64 HA3 -0.01 0.06 0.02 -0.51 4.01 3.58 1s5xB1 ILE 65 H 0.04 0.65 -0.18 -0.55 8.25 8.20 1s5xB1 ILE 65 HA 0.04 -0.00 0.40 -0.75 4.18 3.87 1s5xB1 ILE 65 HB 0.10 0.19 0.14 -0.04 1.89 2.28 1s5xB1 ILE 65 HG12 0.10 -0.10 -0.09 -0.04 1.49 1.36 1s5xB1 ILE 65 HG13 0.06 0.04 0.00 -0.04 1.21 1.27 1s5xB1 ILE 65 HG23 0.28 -0.04 -0.15 -0.04 0.93 0.98 1s5xB1 ILE 65 HD13 0.07 0.00 -0.05 -0.04 0.88 0.86 1s5xB1 LYS 66 H 0.02 0.48 -0.18 -0.55 8.42 8.19 1s5xB1 LYS 66 HA 0.15 -0.02 0.39 -0.75 4.32 4.08 1s5xB1 LYS 66 HB2 -0.08 0.14 0.15 -0.04 1.87 2.04 1s5xB1 LYS 66 HB3 0.04 -0.05 0.02 -0.04 1.79 1.76 1s5xB1 LYS 66 HG2 0.06 -0.07 0.02 -0.04 1.46 1.43 1s5xB1 LYS 66 HG3 0.07 0.26 0.09 -0.04 1.46 1.85 1s5xB1 LYS 66 HD2 0.17 0.01 -0.06 -0.04 1.69 1.76 1s5xB1 LYS 66 HD3 0.11 -0.02 -0.02 -0.04 1.68 1.71 1s5xB1 LYS 66 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 1s5xB1 LYS 66 HE3 0.08 0.00 -0.07 -0.04 2.99 2.96 1s5xB1 VAL 67 H -0.15 0.51 -0.33 -0.55 8.24 7.72 1s5xB1 VAL 67 HA -0.05 0.03 0.43 -0.75 4.13 3.79 1s5xB1 VAL 67 HB -0.08 0.22 0.16 -0.04 2.12 2.38 1s5xB1 VAL 67 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.74 1s5xB1 VAL 67 HG23 -0.20 0.05 0.02 -0.04 0.95 0.78 1s5xB1 LEU 68 H -0.09 0.39 -0.15 -0.55 8.37 7.97 1s5xB1 LEU 68 HA -0.13 0.03 0.45 -0.75 4.35 3.95 1s5xB1 LEU 68 HB2 -0.26 0.16 0.22 -0.04 1.64 1.72 1s5xB1 LEU 68 HB3 -1.16 -0.03 0.01 -0.04 1.64 0.42 1s5xB1 LEU 68 HG -0.38 -0.00 -0.01 -0.04 1.64 1.21 1s5xB1 LEU 68 HD13 -0.05 0.02 -0.07 -0.04 0.93 0.79 1s5xB1 LEU 68 HD23 -0.06 -0.04 0.06 -0.04 0.89 0.82 1s5xB1 HIS 69 H -0.04 0.49 -0.06 -0.55 8.41 8.26 1s5xB1 HIS 69 HA 0.07 0.02 0.44 -0.75 4.63 4.41 1s5xB1 HIS 69 HB2 0.05 0.08 0.12 -0.04 3.26 3.47 1s5xB1 HIS 69 HB3 0.08 -0.02 0.01 -0.04 3.20 3.23 1s5xB1 HIS 69 HD2 0.19 0.00 0.02 -0.04 6.97 7.14 1s5xB1 HIS 69 HE1 0.16 -0.05 -0.04 -0.04 7.75 7.78 1s5xB1 GLY 70 H 0.08 0.45 -0.42 -0.55 8.43 7.99 1s5xB1 GLY 70 HA2 0.14 0.03 0.50 -0.51 4.01 4.16 1s5xB1 GLY 70 HA3 0.13 0.09 0.31 -0.51 4.01 4.03 1s5xB1 LEU 71 H 0.07 0.59 -0.02 -0.55 8.37 8.47 1s5xB1 LEU 71 HA 0.20 0.01 0.42 -0.75 4.35 4.23 1s5xB1 LEU 71 HB2 0.27 0.10 0.11 -0.04 1.64 2.08 1s5xB1 LEU 71 HB3 0.44 -0.07 0.00 -0.04 1.64 1.97 1s5xB1 LEU 71 HG 0.05 0.28 0.04 -0.04 1.64 1.97 1s5xB1 LEU 71 HD13 0.21 -0.02 -0.06 -0.04 0.93 1.01 1s5xB1 LEU 71 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.69 1s5xB1 ASP 72 H 0.05 0.45 -0.41 -0.55 8.40 7.94 1s5xB1 ASP 72 HA -0.23 -0.00 0.38 -0.75 4.63 4.02 1s5xB1 ASP 72 HB2 0.12 0.06 0.10 -0.04 2.71 2.95 1s5xB1 ASP 72 HB3 0.12 0.26 0.14 -0.04 2.70 3.18 1s5xB1 ARG 73 H 0.06 0.39 -0.30 -0.55 8.46 8.06 1s5xB1 ARG 73 HA -0.03 0.00 0.38 -0.75 4.34 3.94 1s5xB1 ARG 73 HB2 0.01 0.04 0.17 -0.04 1.90 2.08 1s5xB1 ARG 73 HB3 -0.08 0.18 0.11 -0.04 1.80 1.97 1s5xB1 ARG 73 HG2 -0.16 -0.05 -0.07 -0.04 1.67 1.35 1s5xB1 ARG 73 HG3 -0.06 -0.05 0.05 -0.04 1.67 1.57 1s5xB1 ARG 73 HD2 -0.31 0.06 -0.00 -0.04 3.22 2.93 1s5xB1 ARG 73 HD3 -0.15 -0.02 0.05 -0.04 3.22 3.06 1s5xB1 GLY 74 H 0.13 0.30 -0.39 -0.55 8.43 7.92 1s5xB1 GLY 74 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 1s5xB1 GLY 74 HA3 0.32 0.04 0.21 -0.51 4.01 4.08 1s5xB1 VAL 75 H -0.12 0.42 -0.27 -0.55 8.24 7.72 1s5xB1 VAL 75 HA -0.45 -0.02 0.40 -0.75 4.13 3.31 1s5xB1 VAL 75 HB -0.38 0.20 0.11 -0.04 2.12 2.01 1s5xB1 VAL 75 HG13 -0.35 -0.03 -0.10 -0.04 0.97 0.45 1s5xB1 VAL 75 HG23 -1.41 0.04 -0.02 -0.04 0.95 -0.48 1s5xB1 LYS 76 H -0.11 0.43 -0.36 -0.55 8.42 7.83 1s5xB1 LYS 76 HA -0.10 0.07 0.61 -0.75 4.32 4.15 1s5xB1 LYS 76 HB2 -0.06 0.14 0.08 -0.04 1.87 1.99 1s5xB1 LYS 76 HB3 -0.05 -0.07 0.15 -0.04 1.79 1.78 1s5xB1 LYS 76 HG2 -0.06 -0.05 -0.02 -0.04 1.46 1.30 1s5xB1 LYS 76 HG3 -0.08 0.10 -0.02 -0.04 1.46 1.43 1s5xB1 LYS 76 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 1s5xB1 LYS 76 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1s5xB1 LYS 76 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1s5xB1 LYS 76 HE3 0.01 0.03 -0.06 -0.04 2.99 2.94 1s5xB1 ASN 77 H -0.08 0.38 -0.66 -0.55 8.53 7.63 1s5xB1 ASN 77 HA -0.04 0.08 0.60 -0.75 4.76 4.64 1s5xB1 ASN 77 HB2 -0.07 0.08 0.02 -0.04 2.88 2.87 1s5xB1 ASN 77 HB3 -0.04 -0.10 0.10 -0.04 2.79 2.71 1s5xB1 ASN 77 HD21 -0.07 -0.04 -0.07 -0.04 7.03 6.81 1s5xB1 ASN 77 HD22 -0.11 0.05 -0.09 -0.04 7.74 7.55 1s5xB1 MET 78 H -0.12 0.25 -0.10 -0.55 8.47 7.95 1s5xB1 MET 78 HA -0.01 0.17 0.38 -0.75 4.52 4.31 1s5xB1 MET 78 HB2 -0.32 -0.03 0.07 -0.04 2.15 1.83 1s5xB1 MET 78 HB3 -0.86 -0.05 0.05 -0.04 2.03 1.13 1s5xB1 MET 78 HG2 -0.35 0.05 0.05 -0.04 2.63 2.34 1s5xB1 MET 78 HG3 -0.33 0.31 0.14 -0.04 2.56 2.64 1s5xB1 MET 78 HE3 -2.01 -0.03 -0.04 -0.04 2.10 -0.01 1s5xB1 ASP 79 H 0.02 0.07 -0.47 -0.55 8.40 7.48 1s5xB1 ASP 79 HA 0.25 0.25 0.83 -0.75 4.63 5.21 1s5xB1 ASP 79 HB2 0.05 -0.01 0.00 -0.04 2.71 2.72 1s5xB1 ASP 79 HB3 0.09 0.03 0.14 -0.04 2.70 2.92 1s5xB1 ASN 80 H 0.06 0.54 -0.31 -0.55 8.53 8.27 1s5xB1 ASN 80 HA 0.05 0.12 0.66 -0.75 4.76 4.83 1s5xB1 ASN 80 HB2 0.02 0.04 -0.19 -0.04 2.88 2.71 1s5xB1 ASN 80 HB3 -0.00 0.05 0.10 -0.04 2.79 2.90 1s5xB1 ASN 80 HD21 0.01 -0.02 0.03 -0.04 7.03 7.01 1s5xB1 ASN 80 HD22 0.02 0.11 0.11 -0.04 7.74 7.94 1s5xB1 ILE 81 H 0.12 0.23 -0.08 -0.55 8.25 7.96 1s5xB1 ILE 81 HA 0.03 0.15 0.45 -0.75 4.18 4.06 1s5xB1 ILE 81 HB 0.16 -0.00 0.06 -0.04 1.89 2.07 1s5xB1 ILE 81 HG12 0.19 0.04 -0.02 -0.04 1.49 1.65 1s5xB1 ILE 81 HG13 0.19 0.01 0.00 -0.04 1.21 1.37 1s5xB1 ILE 81 HG23 0.21 -0.01 -0.25 -0.04 0.93 0.85 1s5xB1 ILE 81 HD13 0.36 -0.00 -0.00 -0.04 0.88 1.19 1s5xB1 ALA 82 H 0.07 0.15 -0.03 -0.55 8.40 8.04 1s5xB1 ALA 82 HA 0.07 0.09 0.34 -0.75 4.34 4.08 1s5xB1 ALA 82 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1s5xB1 ALA 83 H 0.01 0.10 -0.37 -0.55 8.40 7.60 1s5xB1 ALA 83 HA 0.00 0.06 0.50 -0.75 4.34 4.15 1s5xB1 ALA 83 HB3 -0.01 0.03 0.04 -0.04 1.41 1.44 1s5xB1 THR 84 H -0.07 0.32 -0.20 -0.55 8.28 7.79 1s5xB1 THR 84 HA -0.15 0.03 0.45 -0.75 4.39 3.97 1s5xB1 THR 84 HB -0.40 0.10 0.12 -0.04 4.32 4.10 1s5xB1 THR 84 HG23 -0.47 -0.01 -0.12 -0.04 1.22 0.57 1s5xB1 TYR 85 H 0.01 0.35 -0.37 -0.55 8.29 7.73 1s5xB1 TYR 85 HA -0.02 0.17 1.00 -0.75 4.56 4.95 1s5xB1 TYR 85 HB2 -0.08 0.09 -0.05 -0.04 3.06 2.99 1s5xB1 TYR 85 HB3 -0.09 -0.07 0.04 -0.04 2.98 2.81 1s5xB1 TYR 85 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.01 1s5xB1 TYR 85 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.68 1s5xB1 ALA 86 H 0.02 0.35 -0.17 -0.55 8.40 8.06 1s5xB1 ALA 86 HA 0.03 0.06 0.42 -0.75 4.34 4.11 1s5xB1 ALA 86 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1s5xB1 ASP 87 H 0.03 0.18 -0.19 -0.55 8.40 7.87 1s5xB1 ASP 87 HA 0.03 0.06 0.41 -0.75 4.63 4.37 1s5xB1 ASP 87 HB2 0.03 0.02 0.03 -0.04 2.71 2.74 1s5xB1 ASP 87 HB3 0.02 0.02 0.09 -0.04 2.70 2.79 1s5xB1 LEU 88 H 0.10 0.13 -0.16 -0.55 8.37 7.89 1s5xB1 LEU 88 HA 0.17 0.02 0.38 -0.75 4.35 4.16 1s5xB1 LEU 88 HB2 0.18 0.10 0.12 -0.04 1.64 2.00 1s5xB1 LEU 88 HB3 0.16 0.00 0.01 -0.04 1.64 1.77 1s5xB1 LEU 88 HG 0.14 -0.03 0.06 -0.04 1.64 1.76 1s5xB1 LEU 88 HD13 0.28 0.01 0.02 -0.04 0.93 1.19 1s5xB1 LEU 88 HD23 0.21 -0.00 -0.00 -0.04 0.89 1.06 1s5xB1 SER 89 H 0.07 0.59 -0.20 -0.55 8.46 8.37 1s5xB1 SER 89 HA 0.01 0.08 0.51 -0.75 4.49 4.33 1s5xB1 SER 89 HB2 -0.02 0.10 0.16 -0.04 3.95 4.15 1s5xB1 SER 89 HB3 0.02 0.04 0.25 -0.04 3.93 4.20 1s5xB1 THR 90 H 0.05 0.51 0.06 -0.55 8.28 8.34 1s5xB1 THR 90 HA 0.03 0.10 0.47 -0.75 4.39 4.24 1s5xB1 THR 90 HB 0.03 0.09 0.18 -0.04 4.32 4.58 1s5xB1 THR 90 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 1s5xB1 LEU 91 H 0.06 0.50 -0.25 -0.55 8.37 8.13 1s5xB1 LEU 91 HA -0.03 -0.03 0.38 -0.75 4.35 3.92 1s5xB1 LEU 91 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1s5xB1 LEU 91 HB3 0.05 0.11 0.17 -0.04 1.64 1.93 1s5xB1 LEU 91 HG -0.24 0.01 -0.37 -0.04 1.64 1.00 1s5xB1 LEU 91 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1s5xB1 LEU 91 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1s5xB1 HIS 92 H 0.23 0.66 0.02 -0.55 8.41 8.77 1s5xB1 HIS 92 HA 0.00 0.01 0.47 -0.75 4.63 4.36 1s5xB1 HIS 92 HB2 0.19 0.15 0.15 -0.04 3.26 3.72 1s5xB1 HIS 92 HB3 0.22 -0.06 0.02 -0.04 3.20 3.35 1s5xB1 HIS 92 HD2 0.09 -0.02 -0.02 -0.04 6.97 6.98 1s5xB1 HIS 92 HE1 0.13 -0.06 -0.01 -0.04 7.75 7.77 1s5xB1 SER 93 H 0.12 0.61 -0.16 -0.55 8.46 8.48 1s5xB1 SER 93 HA 0.10 0.07 0.55 -0.75 4.49 4.46 1s5xB1 SER 93 HB2 0.10 -0.00 0.07 -0.04 3.95 4.07 1s5xB1 SER 93 HB3 0.06 0.13 0.24 -0.04 3.93 4.32 1s5xB1 GLU 94 H 0.01 0.39 0.21 -0.55 8.60 8.66 1s5xB1 GLU 94 HA 0.02 0.05 0.46 -0.75 4.29 4.07 1s5xB1 GLU 94 HB2 0.02 -0.05 0.16 -0.04 2.09 2.18 1s5xB1 GLU 94 HB3 -0.01 0.13 0.18 -0.04 1.99 2.26 1s5xB1 GLU 94 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1s5xB1 GLU 94 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.14 1s5xB1 LYS 95 H -0.12 0.34 -0.04 -0.55 8.42 8.04 1s5xB1 LYS 95 HA -0.22 0.18 0.93 -0.75 4.32 4.46 1s5xB1 LYS 95 HB2 -0.07 -0.09 0.01 -0.04 1.87 1.68 1s5xB1 LYS 95 HB3 -0.10 0.13 0.14 -0.04 1.79 1.92 1s5xB1 LYS 95 HG2 -0.10 0.05 -0.11 -0.04 1.46 1.25 1s5xB1 LYS 95 HG3 -0.07 -0.04 0.08 -0.04 1.46 1.39 1s5xB1 LYS 95 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 1s5xB1 LYS 95 HD3 -0.07 -0.00 -0.03 -0.04 1.68 1.55 1s5xB1 LYS 95 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.88 1s5xB1 LYS 95 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.89 1s5xB1 LEU 96 H -0.21 0.18 -0.12 -0.55 8.37 7.67 1s5xB1 LEU 96 HA -0.14 0.17 0.94 -0.75 4.35 4.55 1s5xB1 LEU 96 HB2 -0.16 0.04 0.21 -0.04 1.64 1.69 1s5xB1 LEU 96 HB3 -0.12 -0.04 0.02 -0.04 1.64 1.46 1s5xB1 LEU 96 HG -0.18 -0.00 0.02 -0.04 1.64 1.44 1s5xB1 LEU 96 HD13 -0.14 0.02 -0.17 -0.04 0.93 0.60 1s5xB1 LEU 96 HD23 -0.39 -0.02 -0.13 -0.04 0.89 0.31 1s5xB1 HIS 97 H -0.25 0.21 -0.11 -0.55 8.41 7.71 1s5xB1 HIS 97 HA 0.05 0.19 0.37 -0.75 4.63 4.48 1s5xB1 HIS 97 HB2 0.06 0.16 0.01 -0.04 3.26 3.46 1s5xB1 HIS 97 HB3 0.05 -0.12 0.15 -0.04 3.20 3.25 1s5xB1 HIS 97 HD2 0.01 -0.00 -0.22 -0.04 6.97 6.71 1s5xB1 HIS 97 HE1 0.01 -0.02 0.04 -0.04 7.75 7.74 1s5xB1 VAL 98 H 0.03 0.63 0.09 -0.55 8.24 8.45 1s5xB1 VAL 98 HA -0.18 0.04 0.66 -0.75 4.13 3.90 1s5xB1 VAL 98 HB -0.04 0.02 0.03 -0.04 2.12 2.08 1s5xB1 VAL 98 HG13 -0.55 0.01 -0.17 -0.04 0.97 0.22 1s5xB1 VAL 98 HG23 -0.44 -0.00 -0.07 -0.04 0.95 0.40 1s5xB1 ASP 99 H 0.06 0.12 0.16 -0.55 8.40 8.20 1s5xB1 ASP 99 HA 0.04 0.17 0.40 -0.75 4.63 4.48 1s5xB1 ASP 99 HB2 0.08 0.12 0.15 -0.04 2.71 3.03 1s5xB1 ASP 99 HB3 0.05 -0.14 0.12 -0.04 2.70 2.68 1s5xB1 PRO 100 HA 0.20 0.14 0.42 -0.51 4.44 4.69 1s5xB1 PRO 100 HB2 0.10 0.02 0.04 -0.04 2.28 2.39 1s5xB1 PRO 100 HB3 0.14 0.12 0.15 -0.04 2.02 2.38 1s5xB1 PRO 100 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 1s5xB1 PRO 100 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 1s5xB1 PRO 100 HD2 0.04 0.04 0.24 -0.04 3.68 3.96 1s5xB1 PRO 100 HD3 0.07 0.27 0.18 -0.04 3.65 4.13 1s5xB1 ASP 101 H 0.01 0.12 -0.29 -0.55 8.40 7.70 1s5xB1 ASP 101 HA 0.02 0.10 0.46 -0.75 4.63 4.46 1s5xB1 ASP 101 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 1s5xB1 ASP 101 HB3 0.04 0.02 -0.01 -0.04 2.70 2.71 1s5xB1 ASN 102 H -0.10 0.38 -0.34 -0.55 8.53 7.92 1s5xB1 ASN 102 HA -0.06 -0.00 0.34 -0.75 4.76 4.28 1s5xB1 ASN 102 HB2 -0.43 0.25 0.00 -0.04 2.88 2.66 1s5xB1 ASN 102 HB3 -0.20 -0.01 0.01 -0.04 2.79 2.55 1s5xB1 ASN 102 HD21 0.34 0.03 0.06 -0.04 7.03 7.42 1s5xB1 ASN 102 HD22 -0.14 0.06 0.05 -0.04 7.74 7.67 1s5xB1 PHE 103 H -0.22 0.39 -0.48 -0.55 8.34 7.47 1s5xB1 PHE 103 HA -0.05 0.06 0.45 -0.75 4.62 4.32 1s5xB1 PHE 103 HB2 -0.07 0.17 0.06 -0.04 3.15 3.27 1s5xB1 PHE 103 HB3 -0.10 -0.05 -0.03 -0.04 3.06 2.85 1s5xB1 PHE 103 HD2 -0.09 0.02 -0.02 -0.04 7.28 7.14 1s5xB1 PHE 103 HE2 -0.19 0.05 -0.14 -0.04 7.38 7.06 1s5xB1 PHE 103 HZ -0.13 0.01 -0.09 -0.04 7.32 7.06 1s5xB1 LYS 104 H 0.05 0.33 -0.14 -0.55 8.42 8.10 1s5xB1 LYS 104 HA 0.02 0.05 0.44 -0.75 4.32 4.07 1s5xB1 LYS 104 HB2 0.02 0.04 0.15 -0.04 1.87 2.04 1s5xB1 LYS 104 HB3 -0.02 0.06 0.12 -0.04 1.79 1.91 1s5xB1 LYS 104 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1s5xB1 LYS 104 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1s5xB1 LYS 104 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.55 1s5xB1 LYS 104 HD3 -0.01 -0.05 -0.20 -0.04 1.68 1.38 1s5xB1 LYS 104 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1s5xB1 LYS 104 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1s5xB1 LEU 105 H -0.08 0.41 -0.12 -0.55 8.37 8.03 1s5xB1 LEU 105 HA -0.20 0.03 0.36 -0.75 4.35 3.78 1s5xB1 LEU 105 HB2 -0.20 0.10 0.09 -0.04 1.64 1.59 1s5xB1 LEU 105 HB3 -0.69 0.00 0.01 -0.04 1.64 0.92 1s5xB1 LEU 105 HG -0.14 0.17 0.00 -0.04 1.64 1.63 1s5xB1 LEU 105 HD13 -0.18 -0.01 -0.04 -0.04 0.93 0.66 1s5xB1 LEU 105 HD23 -0.56 -0.01 -0.04 -0.04 0.89 0.24 1s5xB1 LEU 106 H -0.03 0.57 -0.16 -0.55 8.37 8.20 1s5xB1 LEU 106 HA 0.04 0.02 0.38 -0.75 4.35 4.04 1s5xB1 LEU 106 HB2 0.03 0.03 0.08 -0.04 1.64 1.73 1s5xB1 LEU 106 HB3 0.05 0.09 0.11 -0.04 1.64 1.86 1s5xB1 LEU 106 HG 0.05 -0.03 -0.28 -0.04 1.64 1.35 1s5xB1 LEU 106 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1s5xB1 LEU 106 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1s5xB1 SER 107 H 0.03 0.45 -0.43 -0.55 8.46 7.96 1s5xB1 SER 107 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 1s5xB1 SER 107 HB2 0.00 0.18 0.14 -0.04 3.95 4.23 1s5xB1 SER 107 HB3 0.01 0.19 0.19 -0.04 3.93 4.28 1s5xB1 ASP 108 H 0.04 0.53 -0.12 -0.55 8.40 8.30 1s5xB1 ASP 108 HA 0.09 -0.00 0.44 -0.75 4.63 4.40 1s5xB1 ASP 108 HB2 0.09 0.17 0.14 -0.04 2.71 3.06 1s5xB1 ASP 108 HB3 0.10 -0.06 0.01 -0.04 2.70 2.72 1s5xB1 CYS 109 H 0.08 0.40 -0.35 -0.55 8.50 8.08 1s5xB1 CYS 109 HA 0.05 0.02 0.49 -0.75 4.58 4.38 1s5xB1 CYS 109 HB2 0.05 0.15 0.11 -0.04 2.97 3.24 1s5xB1 CYS 109 HB3 0.02 -0.01 0.05 -0.04 2.97 2.99 1s5xB1 ILE 110 H 0.07 0.48 -0.15 -0.55 8.25 8.11 1s5xB1 ILE 110 HA 0.04 0.02 0.50 -0.75 4.18 4.00 1s5xB1 ILE 110 HB 0.15 0.13 0.15 -0.04 1.89 2.29 1s5xB1 ILE 110 HG12 0.05 -0.07 -0.01 -0.04 1.49 1.42 1s5xB1 ILE 110 HG13 0.06 0.37 0.09 -0.04 1.21 1.69 1s5xB1 ILE 110 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.01 1s5xB1 ILE 110 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1s5xB1 THR 111 H 0.17 0.50 -0.15 -0.55 8.28 8.25 1s5xB1 THR 111 HA 0.28 -0.00 0.30 -0.75 4.39 4.21 1s5xB1 THR 111 HB 0.15 0.19 0.16 -0.04 4.32 4.78 1s5xB1 THR 111 HG23 0.33 -0.02 -0.13 -0.04 1.22 1.36 1s5xB1 ILE 112 H 0.04 0.54 -0.14 -0.55 8.25 8.14 1s5xB1 ILE 112 HA -0.06 0.02 0.44 -0.75 4.18 3.83 1s5xB1 ILE 112 HB 0.01 0.08 0.15 -0.04 1.89 2.08 1s5xB1 ILE 112 HG12 0.02 -0.05 0.03 -0.04 1.49 1.45 1s5xB1 ILE 112 HG13 0.05 -0.01 0.04 -0.04 1.21 1.25 1s5xB1 ILE 112 HG23 -0.03 -0.01 -0.13 -0.04 0.93 0.72 1s5xB1 ILE 112 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.84 1s5xB1 VAL 113 H -0.04 0.53 -0.29 -0.55 8.24 7.89 1s5xB1 VAL 113 HA -0.09 0.04 0.49 -0.75 4.13 3.82 1s5xB1 VAL 113 HB -0.05 0.11 0.19 -0.04 2.12 2.33 1s5xB1 VAL 113 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.73 1s5xB1 VAL 113 HG23 -0.04 -0.00 -0.13 -0.04 0.95 0.74 1s5xB1 LEU 114 H -0.17 0.76 -0.03 -0.55 8.37 8.39 1s5xB1 LEU 114 HA -0.25 -0.01 0.41 -0.75 4.35 3.75 1s5xB1 LEU 114 HB2 -0.30 0.06 0.09 -0.04 1.64 1.45 1s5xB1 LEU 114 HB3 -0.56 0.09 0.08 -0.04 1.64 1.21 1s5xB1 LEU 114 HG -0.49 -0.03 -0.12 -0.04 1.64 0.96 1s5xB1 LEU 114 HD13 -0.26 -0.01 0.01 -0.04 0.93 0.63 1s5xB1 LEU 114 HD23 -1.00 -0.01 -0.08 -0.04 0.89 -0.23 1s5xB1 ALA 115 H -0.48 0.56 -0.29 -0.55 8.40 7.64 1s5xB1 ALA 115 HA -0.97 -0.02 0.36 -0.75 4.34 2.95 1s5xB1 ALA 115 HB3 -0.32 0.04 0.08 -0.04 1.41 1.17 1s5xB1 ALA 116 H -0.19 0.44 -0.23 -0.55 8.40 7.87 1s5xB1 ALA 116 HA -0.10 -0.00 0.44 -0.75 4.34 3.91 1s5xB1 ALA 116 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1s5xB1 LYS 117 H -0.17 0.36 -0.33 -0.55 8.42 7.72 1s5xB1 LYS 117 HA -0.08 0.09 0.69 -0.75 4.32 4.27 1s5xB1 LYS 117 HB2 -0.10 0.01 0.08 -0.04 1.87 1.82 1s5xB1 LYS 117 HB3 -0.13 0.05 0.14 -0.04 1.79 1.81 1s5xB1 LYS 117 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.26 1s5xB1 LYS 117 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.37 1s5xB1 LYS 117 HD2 -0.07 -0.04 -0.00 -0.04 1.69 1.54 1s5xB1 LYS 117 HD3 -0.07 0.03 -0.03 -0.04 1.68 1.57 1s5xB1 LYS 117 HE2 -0.04 0.04 0.01 -0.04 2.99 2.96 1s5xB1 LYS 117 HE3 -0.04 -0.03 0.02 -0.04 2.99 2.90 1s5xB1 MET 118 H -0.17 0.61 0.02 -0.55 8.47 8.39 1s5xB1 MET 118 HA -0.03 0.09 0.48 -0.75 4.52 4.31 1s5xB1 MET 118 HB2 -0.06 0.11 -0.00 -0.04 2.15 2.16 1s5xB1 MET 118 HB3 0.06 -0.16 -0.10 -0.04 2.03 1.79 1s5xB1 MET 118 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.51 1s5xB1 MET 118 HG3 -0.11 0.05 -0.01 -0.04 2.56 2.44 1s5xB1 MET 118 HE3 0.07 -0.01 -0.16 -0.04 2.10 1.96 1s5xB1 GLY 119 H -0.09 0.34 -0.39 -0.55 8.43 7.74 1s5xB1 GLY 119 HA2 -0.12 0.11 0.29 -0.51 4.01 3.77 1s5xB1 GLY 119 HA3 -0.11 -0.03 0.32 -0.51 4.01 3.68 1s5xB1 HIS 120 H -0.14 0.14 0.18 -0.55 8.41 8.05 1s5xB1 HIS 120 HA 0.05 0.08 0.35 -0.75 4.63 4.34 1s5xB1 HIS 120 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 1s5xB1 HIS 120 HB3 0.02 -0.02 0.09 -0.04 3.20 3.25 1s5xB1 HIS 120 HD2 0.01 0.02 0.04 -0.04 6.97 6.99 1s5xB1 HIS 120 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1s5xB1 ALA 121 H 0.09 0.54 -0.37 -0.55 8.40 8.11 1s5xB1 ALA 121 HA 0.08 0.02 0.53 -0.75 4.34 4.21 1s5xB1 ALA 121 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 1s5xB1 PHE 122 H 0.19 0.60 -0.51 -0.55 8.34 8.07 1s5xB1 PHE 122 HA -0.02 0.04 0.60 -0.75 4.62 4.49 1s5xB1 PHE 122 HB2 -0.04 0.01 -0.03 -0.04 3.15 3.04 1s5xB1 PHE 122 HB3 -0.01 0.07 0.15 -0.04 3.06 3.23 1s5xB1 PHE 122 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.13 1s5xB1 PHE 122 HE2 -0.14 -0.01 -0.09 -0.04 7.38 7.09 1s5xB1 PHE 122 HZ 0.10 -0.03 -0.03 -0.04 7.32 7.32 1s5xB1 THR 123 H -0.03 0.32 -0.27 -0.55 8.28 7.76 1s5xB1 THR 123 HA -0.00 0.17 0.35 -0.75 4.39 4.15 1s5xB1 THR 123 HB -0.03 -0.08 0.14 -0.04 4.32 4.32 1s5xB1 THR 123 HG23 0.01 0.10 0.02 -0.04 1.22 1.30 1s5xB1 ALA 124 H -0.03 0.20 0.17 -0.55 8.40 8.19 1s5xB1 ALA 124 HA -0.08 0.15 0.41 -0.75 4.34 4.07 1s5xB1 ALA 124 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 1s5xB1 GLU 125 H -0.05 0.10 -0.16 -0.55 8.60 7.95 1s5xB1 GLU 125 HA -0.02 0.09 0.38 -0.75 4.29 3.98 1s5xB1 GLU 125 HB2 -0.02 0.03 0.08 -0.04 2.09 2.14 1s5xB1 GLU 125 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 1s5xB1 GLU 125 HG2 -0.00 0.00 -0.18 -0.04 2.34 2.12 1s5xB1 GLU 125 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1s5xB1 THR 126 H -0.13 0.07 -0.32 -0.55 8.28 7.36 1s5xB1 THR 126 HA -0.07 0.01 0.42 -0.75 4.39 4.00 1s5xB1 THR 126 HB -0.36 0.13 0.03 -0.04 4.32 4.08 1s5xB1 THR 126 HG23 -0.12 0.02 -0.10 -0.04 1.22 0.98 1s5xB1 GLN 127 H -0.42 0.62 -0.25 -0.55 8.47 7.87 1s5xB1 GLN 127 HA -0.49 0.03 0.35 -0.75 4.36 3.50 1s5xB1 GLN 127 HB2 -0.53 0.11 0.00 -0.04 2.15 1.68 1s5xB1 GLN 127 HB3 -0.15 0.09 0.12 -0.04 2.02 2.04 1s5xB1 GLN 127 HG2 0.07 -0.06 -0.16 -0.04 2.40 2.21 1s5xB1 GLN 127 HG3 0.21 -0.01 0.00 -0.04 2.39 2.56 1s5xB1 GLN 127 HE21 0.10 0.00 -0.04 -0.04 6.97 6.99 1s5xB1 GLN 127 HE22 0.12 -0.03 -0.05 -0.04 7.69 7.70 1s5xB1 GLY 128 H -0.06 0.51 -0.22 -0.55 8.43 8.11 1s5xB1 GLY 128 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 1s5xB1 GLY 128 HA3 0.03 0.04 0.31 -0.51 4.01 3.87 1s5xB1 ALA 129 H 0.07 0.47 -0.06 -0.55 8.40 8.33 1s5xB1 ALA 129 HA 0.21 0.02 0.50 -0.75 4.34 4.32 1s5xB1 ALA 129 HB3 0.13 0.01 0.11 -0.04 1.41 1.63 1s5xB1 PHE 130 H 0.26 0.54 -0.18 -0.55 8.34 8.40 1s5xB1 PHE 130 HA 0.24 0.02 0.41 -0.75 4.62 4.53 1s5xB1 PHE 130 HB2 0.15 0.07 0.09 -0.04 3.15 3.42 1s5xB1 PHE 130 HB3 0.19 0.08 0.11 -0.04 3.06 3.40 1s5xB1 PHE 130 HD2 0.25 -0.00 -0.05 -0.04 7.28 7.44 1s5xB1 PHE 130 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.24 1s5xB1 PHE 130 HZ 0.02 0.00 -0.10 -0.04 7.32 7.19 1s5xB1 GLN 131 H 0.21 0.66 -0.10 -0.55 8.47 8.69 1s5xB1 GLN 131 HA 0.02 0.02 0.38 -0.75 4.36 4.02 1s5xB1 GLN 131 HB2 0.10 0.09 0.12 -0.04 2.15 2.42 1s5xB1 GLN 131 HB3 0.07 -0.05 0.01 -0.04 2.02 2.01 1s5xB1 GLN 131 HG2 0.17 -0.05 0.00 -0.04 2.40 2.48 1s5xB1 GLN 131 HG3 0.22 0.16 0.07 -0.04 2.39 2.81 1s5xB1 GLN 131 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 1s5xB1 GLN 131 HE22 0.07 0.00 -0.03 -0.04 7.69 7.68 1s5xB1 LYS 132 H 0.15 0.47 -0.23 -0.55 8.42 8.26 1s5xB1 LYS 132 HA 0.05 0.02 0.47 -0.75 4.32 4.10 1s5xB1 LYS 132 HB2 0.09 0.05 0.15 -0.04 1.87 2.12 1s5xB1 LYS 132 HB3 0.28 0.08 0.18 -0.04 1.79 2.29 1s5xB1 LYS 132 HG2 -0.10 -0.00 -0.12 -0.04 1.46 1.20 1s5xB1 LYS 132 HG3 -0.09 -0.02 0.06 -0.04 1.46 1.37 1s5xB1 LYS 132 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.63 1s5xB1 LYS 132 HD3 0.13 -0.04 0.03 -0.04 1.68 1.76 1s5xB1 LYS 132 HE2 -1.06 0.02 0.00 -0.04 2.99 1.92 1s5xB1 LYS 132 HE3 -0.35 -0.03 0.05 -0.04 2.99 2.61 1s5xB1 PHE 133 H 0.37 0.54 -0.15 -0.55 8.34 8.54 1s5xB1 PHE 133 HA 0.48 0.02 0.42 -0.75 4.62 4.79 1s5xB1 PHE 133 HB2 0.07 -0.01 0.11 -0.04 3.15 3.28 1s5xB1 PHE 133 HB3 -0.02 0.14 0.19 -0.04 3.06 3.32 1s5xB1 PHE 133 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.09 1s5xB1 PHE 133 HE2 -0.05 0.04 -0.18 -0.04 7.38 7.15 1s5xB1 PHE 133 HZ -0.15 0.12 -0.08 -0.04 7.32 7.17 1s5xB1 LEU 134 H -0.09 0.60 -0.07 -0.55 8.37 8.26 1s5xB1 LEU 134 HA -0.40 0.01 0.42 -0.75 4.35 3.63 1s5xB1 LEU 134 HB2 -0.15 0.08 0.10 -0.04 1.64 1.63 1s5xB1 LEU 134 HB3 -0.16 -0.05 0.02 -0.04 1.64 1.42 1s5xB1 LEU 134 HG -0.74 0.18 0.04 -0.04 1.64 1.07 1s5xB1 LEU 134 HD13 -0.16 -0.03 -0.00 -0.04 0.93 0.70 1s5xB1 LEU 134 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 1s5xB1 ALA 135 H -0.05 0.53 -0.28 -0.55 8.40 8.05 1s5xB1 ALA 135 HA -0.07 -0.01 0.40 -0.75 4.34 3.91 1s5xB1 ALA 135 HB3 -0.03 0.04 0.13 -0.04 1.41 1.52 1s5xB1 VAL 136 H -0.03 0.56 -0.11 -0.55 8.24 8.11 1s5xB1 VAL 136 HA -0.05 0.02 0.41 -0.75 4.13 3.75 1s5xB1 VAL 136 HB 0.10 0.11 0.14 -0.04 2.12 2.43 1s5xB1 VAL 136 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.95 1s5xB1 VAL 136 HG23 -0.00 0.08 0.06 -0.04 0.95 1.05 1s5xB1 VAL 137 H -0.31 0.51 -0.17 -0.55 8.24 7.71 1s5xB1 VAL 137 HA -0.30 -0.00 0.39 -0.75 4.13 3.46 1s5xB1 VAL 137 HB -0.47 0.11 0.12 -0.04 2.12 1.83 1s5xB1 VAL 137 HG13 -0.77 -0.02 -0.13 -0.04 0.97 0.01 1s5xB1 VAL 137 HG23 -0.68 0.04 0.01 -0.04 0.95 0.28 1s5xB1 VAL 138 H -0.22 0.66 -0.17 -0.55 8.24 7.96 1s5xB1 VAL 138 HA -0.31 -0.01 0.38 -0.75 4.13 3.43 1s5xB1 VAL 138 HB -0.10 0.12 0.14 -0.04 2.12 2.25 1s5xB1 VAL 138 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1s5xB1 VAL 138 HG23 -0.06 -0.01 -0.10 -0.04 0.95 0.75 1s5xB1 SER 139 H -0.12 0.50 -0.24 -0.55 8.46 8.06 1s5xB1 SER 139 HA -0.06 0.04 0.38 -0.75 4.49 4.10 1s5xB1 SER 139 HB2 -0.06 0.13 0.12 -0.04 3.95 4.10 1s5xB1 SER 139 HB3 -0.04 -0.05 -0.04 -0.04 3.93 3.75 1s5xB1 ALA 140 H -0.13 0.41 -0.26 -0.55 8.40 7.87 1s5xB1 ALA 140 HA -0.05 0.01 0.44 -0.75 4.34 3.99 1s5xB1 ALA 140 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 1s5xB1 LEU 141 H -0.34 0.47 -0.20 -0.55 8.37 7.74 1s5xB1 LEU 141 HA -0.28 0.04 0.56 -0.75 4.35 3.91 1s5xB1 LEU 141 HB2 -0.89 0.07 0.09 -0.04 1.64 0.87 1s5xB1 LEU 141 HB3 -1.44 -0.03 -0.02 -0.04 1.64 0.11 1s5xB1 LEU 141 HG -0.64 0.02 -0.05 -0.04 1.64 0.93 1s5xB1 LEU 141 HD13 -0.70 -0.01 -0.10 -0.04 0.93 0.07 1s5xB1 LEU 141 HD23 -0.34 -0.01 -0.10 -0.04 0.89 0.40 1s5xB1 GLY 142 H -0.19 0.46 -0.31 -0.55 8.43 7.84 1s5xB1 GLY 142 HA2 0.08 0.14 0.72 -0.51 4.01 4.43 1s5xB1 GLY 142 HA3 0.05 -0.03 0.37 -0.51 4.01 3.89 1s5xB1 LYS 143 H -0.04 0.16 -0.72 -0.55 8.42 7.26 1s5xB1 LYS 143 HA 0.00 0.16 0.92 -0.75 4.32 4.65 1s5xB1 LYS 143 HB2 -0.03 0.37 0.04 -0.04 1.87 2.20 1s5xB1 LYS 143 HB3 -0.02 -0.07 0.15 -0.04 1.79 1.82 1s5xB1 LYS 143 HG2 -0.00 -0.06 -0.13 -0.04 1.46 1.23 1s5xB1 LYS 143 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 1s5xB1 LYS 143 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.56 1s5xB1 LYS 143 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 1s5xB1 LYS 143 HE2 -0.00 0.08 0.03 -0.04 2.99 3.06 1s5xB1 LYS 143 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.86 1s5xB1 GLN 144 H -0.00 0.24 0.02 -0.55 8.47 8.17 1s5xB1 GLN 144 HA 0.01 0.08 0.19 -0.75 4.36 3.88 1s5xB1 GLN 144 HB2 0.02 -0.04 0.01 -0.04 2.15 2.10 1s5xB1 GLN 144 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 1s5xB1 GLN 144 HG2 0.01 0.06 0.11 -0.04 2.40 2.54 1s5xB1 GLN 144 HG3 0.02 0.02 0.16 -0.04 2.39 2.55 1s5xB1 GLN 144 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1s5xB1 GLN 144 HE22 0.02 0.00 0.05 -0.04 7.69 7.71