============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 24 0.900 20.220 -11.151 -3.929 -99.200 -91.000 PHE 32 1.000 15.080 -1.827 -1.736 -99.200 -91.000 TYR 88 0.840 -7.473 -7.696 4.379 -99.200 -91.000 PHE 99 1.000 -13.466 8.923 1.202 -99.200 -91.000 PHE 101 1.000 -24.730 11.067 1.491 -99.200 -91.000 TYR 121 0.840 -11.542 -3.614 -2.752 -99.200 -91.000 TYR 122 0.840 -18.048 -9.150 -4.260 -99.200 -91.000 TYR 132 0.840 -4.502 2.674 -8.091 -99.200 -91.000 TRP 139 1.040 -6.008 4.247 5.807 -99.200 -91.000 TRP6 139 1.020 -3.727 3.810 6.216 -99.200 -91.000 HIS 151 0.900 -1.509 -19.461 6.834 -99.200 -91.000 HIS 157 0.900 -12.282 -31.610 -2.437 -99.200 -91.000 HIS 158 0.900 -8.258 -26.027 -6.678 -99.200 -91.000 HIS 159 0.900 -15.146 -30.207 -11.006 -99.200 -91.000 HIS 160 0.900 -14.236 -21.026 -8.812 -99.200 -91.000 HIS 161 0.900 -12.344 -23.934 -16.228 -99.200 -91.000 HIS 162 0.900 -15.444 -30.164 -17.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5iA17 MET 1 HA 0.02 -0.06 0.20 -0.75 4.52 3.93 2k5iA17 MET 1 HB2 0.00 -0.01 0.01 -0.04 2.15 2.12 2k5iA17 MET 1 HB3 0.02 0.04 0.07 -0.04 2.03 2.11 2k5iA17 MET 1 HG2 0.03 0.02 0.06 -0.04 2.63 2.69 2k5iA17 MET 1 HG3 0.02 -0.09 -0.33 -0.04 2.56 2.12 2k5iA17 MET 1 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.84 2k5iA17 LYS 2 H 0.01 0.13 0.11 -0.55 8.42 8.12 2k5iA17 LYS 2 HA 0.03 0.35 1.06 -0.75 4.32 5.00 2k5iA17 LYS 2 HB2 0.01 -0.03 0.13 -0.04 1.87 1.93 2k5iA17 LYS 2 HB3 0.02 -0.14 0.04 -0.04 1.79 1.66 2k5iA17 LYS 2 HG2 0.01 0.11 0.08 -0.04 1.46 1.62 2k5iA17 LYS 2 HG3 0.02 0.36 -0.00 -0.04 1.46 1.80 2k5iA17 LYS 2 HD2 0.02 -0.12 -0.37 -0.04 1.69 1.18 2k5iA17 LYS 2 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 2k5iA17 LYS 2 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 2k5iA17 LYS 2 HE3 0.01 0.08 -0.02 -0.04 2.99 3.01 2k5iA17 LEU 3 H 0.05 0.31 0.11 -0.55 8.37 8.30 2k5iA17 LEU 3 HA 0.03 0.11 0.32 -0.75 4.35 4.05 2k5iA17 LEU 3 HB2 0.06 0.02 0.01 -0.04 1.64 1.68 2k5iA17 LEU 3 HB3 0.07 0.03 -0.01 -0.04 1.64 1.69 2k5iA17 LEU 3 HG 0.07 -0.00 -0.32 -0.04 1.64 1.34 2k5iA17 LEU 3 HD13 0.18 -0.00 -0.14 -0.04 0.93 0.92 2k5iA17 LEU 3 HD23 0.08 -0.01 0.05 -0.04 0.89 0.97 2k5iA17 SER 4 H 0.02 0.11 -0.69 -0.55 8.46 7.36 2k5iA17 SER 4 HA 0.03 0.04 0.26 -0.75 4.49 4.06 2k5iA17 SER 4 HB2 0.02 0.00 0.00 -0.04 3.95 3.93 2k5iA17 SER 4 HB3 0.01 -0.11 -0.16 -0.04 3.93 3.64 2k5iA17 ARG 5 H 0.02 0.25 -0.48 -0.55 8.46 7.70 2k5iA17 ARG 5 HA 0.05 0.19 0.75 -0.75 4.34 4.58 2k5iA17 ARG 5 HB2 0.01 0.00 0.05 -0.04 1.90 1.91 2k5iA17 ARG 5 HB3 0.04 -0.05 -0.09 -0.04 1.80 1.65 2k5iA17 ARG 5 HG2 0.00 0.01 -0.02 -0.04 1.67 1.62 2k5iA17 ARG 5 HG3 -0.03 -0.02 -0.28 -0.04 1.67 1.30 2k5iA17 ARG 5 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2k5iA17 ARG 5 HD3 -0.03 0.25 -0.04 -0.04 3.22 3.36 2k5iA17 LEU 6 H 0.01 0.32 -0.34 -0.55 8.37 7.81 2k5iA17 LEU 6 HA -0.04 0.01 0.24 -0.75 4.35 3.80 2k5iA17 LEU 6 HB2 0.01 -0.10 0.05 -0.04 1.64 1.56 2k5iA17 LEU 6 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 2k5iA17 LEU 6 HG 0.00 0.13 -0.15 -0.04 1.64 1.59 2k5iA17 LEU 6 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2k5iA17 LEU 6 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2k5iA17 VAL 7 H -0.07 0.06 0.12 -0.55 8.24 7.80 2k5iA17 VAL 7 HA -0.04 0.15 0.39 -0.75 4.13 3.88 2k5iA17 VAL 7 HB -0.06 -0.08 0.08 -0.04 2.12 2.02 2k5iA17 VAL 7 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 2k5iA17 VAL 7 HG23 -0.22 0.01 0.05 -0.04 0.95 0.75 2k5iA17 PRO 8 HA 0.02 0.02 0.27 -0.51 4.44 4.24 2k5iA17 PRO 8 HB2 0.02 0.09 -0.06 -0.04 2.28 2.29 2k5iA17 PRO 8 HB3 0.02 -0.08 -0.19 -0.04 2.02 1.72 2k5iA17 PRO 8 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2k5iA17 PRO 8 HG3 0.02 -0.01 0.04 -0.04 2.03 2.04 2k5iA17 PRO 8 HD2 -0.00 0.05 0.19 -0.04 3.68 3.88 2k5iA17 PRO 8 HD3 0.01 0.21 0.12 -0.04 3.65 3.95 2k5iA17 GLY 9 H 0.03 0.54 0.30 -0.55 8.43 8.75 2k5iA17 GLY 9 HA2 0.03 -0.01 0.36 -0.51 4.01 3.88 2k5iA17 GLY 9 HA3 0.05 0.15 0.84 -0.51 4.01 4.54 2k5iA17 VAL 10 H 0.06 0.49 -0.06 -0.55 8.24 8.17 2k5iA17 VAL 10 HA 0.13 0.15 0.59 -0.75 4.13 4.26 2k5iA17 VAL 10 HB 0.04 0.00 0.14 -0.04 2.12 2.27 2k5iA17 VAL 10 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.85 2k5iA17 VAL 10 HG23 0.18 -0.00 -0.06 -0.04 0.95 1.02 2k5iA17 PRO 11 HA 0.03 0.04 0.61 -0.51 4.44 4.60 2k5iA17 PRO 11 HB2 0.02 0.02 0.09 -0.04 2.28 2.37 2k5iA17 PRO 11 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 2k5iA17 PRO 11 HG2 0.05 0.09 0.26 -0.04 2.03 2.38 2k5iA17 PRO 11 HG3 0.03 0.02 0.15 -0.04 2.03 2.19 2k5iA17 PRO 11 HD2 0.11 0.06 0.24 -0.04 3.68 4.04 2k5iA17 PRO 11 HD3 0.07 0.31 0.35 -0.04 3.65 4.33 2k5iA17 ALA 12 H 0.02 0.54 0.41 -0.55 8.40 8.83 2k5iA17 ALA 12 HA 0.03 0.05 1.00 -0.75 4.34 4.68 2k5iA17 ALA 12 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.35 2k5iA17 ARG 13 H 0.03 0.39 0.36 -0.55 8.46 8.69 2k5iA17 ARG 13 HA 0.00 0.19 0.98 -0.75 4.34 4.76 2k5iA17 ARG 13 HB2 0.01 0.00 -0.13 -0.04 1.90 1.74 2k5iA17 ARG 13 HB3 0.02 -0.05 -0.00 -0.04 1.80 1.73 2k5iA17 ARG 13 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 2k5iA17 ARG 13 HG3 0.00 0.05 -0.31 -0.04 1.67 1.37 2k5iA17 ARG 13 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 2k5iA17 ARG 13 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.06 2k5iA17 ILE 14 H -0.00 0.75 0.21 -0.55 8.25 8.66 2k5iA17 ILE 14 HA 0.06 0.06 0.52 -0.75 4.18 4.06 2k5iA17 ILE 14 HB 0.02 -0.02 0.15 -0.04 1.89 1.99 2k5iA17 ILE 14 HG12 -0.05 0.14 0.01 -0.04 1.49 1.55 2k5iA17 ILE 14 HG13 -0.07 -0.04 -0.05 -0.04 1.21 1.01 2k5iA17 ILE 14 HG23 0.10 -0.02 -0.46 -0.04 0.93 0.52 2k5iA17 ILE 14 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 2k5iA17 LYS 15 H 0.05 0.59 0.53 -0.55 8.42 9.03 2k5iA17 LYS 15 HA 0.03 0.05 0.63 -0.75 4.32 4.28 2k5iA17 LYS 15 HB2 0.04 0.12 0.08 -0.04 1.87 2.06 2k5iA17 LYS 15 HB3 0.03 -0.05 -0.02 -0.04 1.79 1.70 2k5iA17 LYS 15 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.32 2k5iA17 LYS 15 HG3 0.04 0.03 -0.07 -0.04 1.46 1.41 2k5iA17 LYS 15 HD2 0.04 -0.04 -0.31 -0.04 1.69 1.34 2k5iA17 LYS 15 HD3 0.04 0.11 -0.38 -0.04 1.68 1.40 2k5iA17 LYS 15 HE2 0.03 -0.04 -0.09 -0.04 2.99 2.86 2k5iA17 LYS 15 HE3 0.03 -0.06 -0.07 -0.04 2.99 2.85 2k5iA17 ARG 16 H 0.06 0.42 0.25 -0.55 8.46 8.63 2k5iA17 ARG 16 HA 0.06 0.06 0.39 -0.75 4.34 4.10 2k5iA17 ARG 16 HB2 0.04 -0.02 0.05 -0.04 1.90 1.93 2k5iA17 ARG 16 HB3 0.04 0.26 -0.05 -0.04 1.80 2.00 2k5iA17 ARG 16 HG2 0.04 -0.05 -0.17 -0.04 1.67 1.45 2k5iA17 ARG 16 HG3 0.03 -0.04 -0.28 -0.04 1.67 1.34 2k5iA17 ARG 16 HD2 0.03 0.04 -0.14 -0.04 3.22 3.11 2k5iA17 ARG 16 HD3 0.03 -0.00 -0.11 -0.04 3.22 3.10 2k5iA17 LEU 17 H 0.07 0.22 0.11 -0.55 8.37 8.23 2k5iA17 LEU 17 HA 0.06 0.12 1.05 -0.75 4.35 4.82 2k5iA17 LEU 17 HB2 0.15 0.02 0.20 -0.04 1.64 1.97 2k5iA17 LEU 17 HB3 0.13 0.03 0.08 -0.04 1.64 1.84 2k5iA17 LEU 17 HG 0.09 -0.02 -0.06 -0.04 1.64 1.60 2k5iA17 LEU 17 HD13 0.13 -0.05 -0.33 -0.04 0.93 0.64 2k5iA17 LEU 17 HD23 0.07 0.00 0.01 -0.04 0.89 0.93 2k5iA17 GLU 18 H 0.02 0.34 0.19 -0.55 8.60 8.61 2k5iA17 GLU 18 HA -0.00 0.12 0.54 -0.75 4.29 4.20 2k5iA17 GLU 18 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 2k5iA17 GLU 18 HB3 0.01 -0.00 0.00 -0.04 1.99 1.96 2k5iA17 GLU 18 HG2 0.01 0.13 0.04 -0.04 2.34 2.48 2k5iA17 GLU 18 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.17 2k5iA17 VAL 19 H 0.01 0.09 -0.09 -0.55 8.24 7.71 2k5iA17 VAL 19 HA -0.02 0.11 0.72 -0.75 4.13 4.18 2k5iA17 VAL 19 HB -0.01 0.06 0.08 -0.04 2.12 2.21 2k5iA17 VAL 19 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2k5iA17 VAL 19 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.76 2k5iA17 SER 20 H -0.06 0.24 0.21 -0.55 8.46 8.31 2k5iA17 SER 20 HA -0.32 0.10 0.89 -0.75 4.49 4.41 2k5iA17 SER 20 HB2 -0.20 0.11 -0.05 -0.04 3.95 3.76 2k5iA17 SER 20 HB3 -0.10 0.01 0.11 -0.04 3.93 3.91 2k5iA17 GLY 21 H 0.03 0.10 0.04 -0.55 8.43 8.06 2k5iA17 GLY 21 HA2 0.04 -0.00 0.41 -0.51 4.01 3.94 2k5iA17 GLY 21 HA3 0.00 0.28 0.79 -0.51 4.01 4.58 2k5iA17 GLU 22 H 0.03 0.19 0.11 -0.55 8.60 8.38 2k5iA17 GLU 22 HA 0.01 0.08 0.39 -0.75 4.29 4.02 2k5iA17 GLU 22 HB2 0.00 0.03 0.01 -0.04 2.09 2.09 2k5iA17 GLU 22 HB3 0.00 0.06 0.03 -0.04 1.99 2.04 2k5iA17 GLU 22 HG2 0.01 -0.03 -0.21 -0.04 2.34 2.07 2k5iA17 GLU 22 HG3 0.00 0.07 -0.04 -0.04 2.34 2.33 2k5iA17 LEU 23 H 0.01 0.41 0.38 -0.55 8.37 8.62 2k5iA17 LEU 23 HA -0.03 0.04 0.42 -0.75 4.35 4.03 2k5iA17 LEU 23 HB2 -0.03 0.00 0.12 -0.04 1.64 1.69 2k5iA17 LEU 23 HB3 -0.01 0.09 0.08 -0.04 1.64 1.76 2k5iA17 LEU 23 HG -0.08 0.01 -0.18 -0.04 1.64 1.34 2k5iA17 LEU 23 HD13 -0.10 -0.03 0.03 -0.04 0.93 0.79 2k5iA17 LEU 23 HD23 -0.06 0.05 0.05 -0.04 0.89 0.89 2k5iA17 HIS 24 H 0.09 0.33 -0.63 -0.55 8.41 7.66 2k5iA17 HIS 24 HA -0.04 0.15 0.26 -0.75 4.63 4.25 2k5iA17 HIS 24 HB2 -0.02 0.19 -0.13 -0.04 3.26 3.27 2k5iA17 HIS 24 HB3 -0.01 -0.26 -0.04 -0.04 3.20 2.84 2k5iA17 HIS 24 HD2 -0.00 0.07 0.09 -0.04 6.97 7.08 2k5iA17 HIS 24 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2k5iA17 GLU 25 H 0.04 0.07 -0.37 -0.55 8.60 7.78 2k5iA17 GLU 25 HA -0.14 0.11 0.34 -0.75 4.29 3.84 2k5iA17 GLU 25 HB2 -0.02 0.06 0.02 -0.04 2.09 2.11 2k5iA17 GLU 25 HB3 0.01 -0.05 0.05 -0.04 1.99 1.97 2k5iA17 GLU 25 HG2 0.01 0.06 0.10 -0.04 2.34 2.47 2k5iA17 GLU 25 HG3 -0.01 0.06 -0.07 -0.04 2.34 2.28 2k5iA17 LYS 26 H -0.03 0.31 -0.21 -0.55 8.42 7.93 2k5iA17 LYS 26 HA -0.01 0.09 0.49 -0.75 4.32 4.14 2k5iA17 LYS 26 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 2k5iA17 LYS 26 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.79 2k5iA17 LYS 26 HG2 -0.03 0.08 0.17 -0.04 1.46 1.64 2k5iA17 LYS 26 HG3 -0.07 0.08 0.02 -0.04 1.46 1.45 2k5iA17 LYS 26 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 2k5iA17 LYS 26 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.52 2k5iA17 LYS 26 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 2k5iA17 LYS 26 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2k5iA17 LEU 27 H -0.08 0.51 -0.17 -0.55 8.37 8.08 2k5iA17 LEU 27 HA -0.08 0.02 0.42 -0.75 4.35 3.96 2k5iA17 LEU 27 HB2 -0.12 0.12 0.18 -0.04 1.64 1.78 2k5iA17 LEU 27 HB3 -0.24 -0.03 0.00 -0.04 1.64 1.33 2k5iA17 LEU 27 HG -0.20 0.23 0.06 -0.04 1.64 1.68 2k5iA17 LEU 27 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 2k5iA17 LEU 27 HD23 -0.92 -0.03 -0.07 -0.04 0.89 -0.17 2k5iA17 VAL 28 H -0.10 0.52 -0.01 -0.55 8.24 8.10 2k5iA17 VAL 28 HA 0.05 0.13 0.28 -0.75 4.13 3.84 2k5iA17 VAL 28 HB -0.06 -0.02 0.01 -0.04 2.12 2.01 2k5iA17 VAL 28 HG13 -0.22 0.07 0.09 -0.04 0.97 0.86 2k5iA17 VAL 28 HG23 -0.16 0.03 0.02 -0.04 0.95 0.79 2k5iA17 GLY 29 H -0.02 0.30 -0.48 -0.55 8.43 7.69 2k5iA17 GLY 29 HA2 0.00 0.03 0.44 -0.51 4.01 3.97 2k5iA17 GLY 29 HA3 0.01 0.04 0.28 -0.51 4.01 3.83 2k5iA17 MET 30 H 0.09 0.39 -0.25 -0.55 8.47 8.15 2k5iA17 MET 30 HA 0.05 0.09 0.60 -0.75 4.52 4.51 2k5iA17 MET 30 HB2 0.27 0.04 0.12 -0.04 2.15 2.54 2k5iA17 MET 30 HB3 0.14 -0.07 0.05 -0.04 2.03 2.10 2k5iA17 MET 30 HG2 0.06 -0.02 0.02 -0.04 2.63 2.65 2k5iA17 MET 30 HG3 0.06 0.15 0.05 -0.04 2.56 2.78 2k5iA17 MET 30 HE3 0.08 -0.01 -0.17 -0.04 2.10 1.96 2k5iA17 GLY 31 H 0.10 0.25 -0.39 -0.55 8.43 7.83 2k5iA17 GLY 31 HA2 -0.00 0.07 0.12 -0.51 4.01 3.69 2k5iA17 GLY 31 HA3 -0.05 0.15 0.75 -0.51 4.01 4.35 2k5iA17 PHE 32 H 0.29 0.47 -0.04 -0.55 8.34 8.52 2k5iA17 PHE 32 HA -0.00 0.03 0.33 -0.75 4.62 4.22 2k5iA17 PHE 32 HB2 -0.02 -0.09 -0.23 -0.04 3.15 2.77 2k5iA17 PHE 32 HB3 0.00 -0.02 -0.08 -0.04 3.06 2.92 2k5iA17 PHE 32 HD2 0.00 0.11 -0.06 -0.04 7.28 7.29 2k5iA17 PHE 32 HE2 0.00 -0.01 -0.14 -0.04 7.38 7.19 2k5iA17 PHE 32 HZ 0.01 -0.03 -0.17 -0.04 7.32 7.08 2k5iA17 VAL 33 H 0.00 0.38 0.34 -0.55 8.24 8.42 2k5iA17 VAL 33 HA 0.06 0.15 0.69 -0.75 4.13 4.28 2k5iA17 VAL 33 HB 0.02 0.04 0.01 -0.04 2.12 2.15 2k5iA17 VAL 33 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.68 2k5iA17 VAL 33 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 2k5iA17 PRO 34 HA 0.04 0.19 0.19 -0.51 4.44 4.34 2k5iA17 PRO 34 HB2 0.03 -0.04 0.14 -0.04 2.28 2.37 2k5iA17 PRO 34 HB3 0.03 0.31 0.07 -0.04 2.02 2.40 2k5iA17 PRO 34 HG2 0.04 0.01 0.11 -0.04 2.03 2.15 2k5iA17 PRO 34 HG3 0.05 -0.05 -0.00 -0.04 2.03 1.99 2k5iA17 PRO 34 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 2k5iA17 PRO 34 HD3 0.07 0.09 0.08 -0.04 3.65 3.84 2k5iA17 GLY 35 H 0.02 0.55 0.33 -0.55 8.43 8.78 2k5iA17 GLY 35 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 2k5iA17 GLY 35 HA3 0.01 0.17 0.87 -0.51 4.01 4.54 2k5iA17 GLU 36 H -0.01 0.51 0.12 -0.55 8.60 8.67 2k5iA17 GLU 36 HA -0.03 0.01 0.51 -0.75 4.29 4.02 2k5iA17 GLU 36 HB2 -0.07 0.02 0.22 -0.04 2.09 2.23 2k5iA17 GLU 36 HB3 -0.09 0.01 -0.03 -0.04 1.99 1.84 2k5iA17 GLU 36 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 2k5iA17 GLU 36 HG3 -0.08 0.20 0.15 -0.04 2.34 2.58 2k5iA17 GLU 37 H -0.03 0.11 0.28 -0.55 8.60 8.41 2k5iA17 GLU 37 HA -0.01 0.17 0.91 -0.75 4.29 4.61 2k5iA17 GLU 37 HB2 -0.02 -0.08 0.24 -0.04 2.09 2.18 2k5iA17 GLU 37 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2k5iA17 GLU 37 HG2 -0.00 -0.03 0.06 -0.04 2.34 2.33 2k5iA17 GLU 37 HG3 -0.00 0.06 0.06 -0.04 2.34 2.42 2k5iA17 ILE 38 H -0.02 0.63 0.24 -0.55 8.25 8.56 2k5iA17 ILE 38 HA -0.06 0.46 1.04 -0.75 4.18 4.87 2k5iA17 ILE 38 HB -0.14 0.00 -0.19 -0.04 1.89 1.52 2k5iA17 ILE 38 HG12 -0.02 -0.03 -0.40 -0.04 1.49 1.01 2k5iA17 ILE 38 HG13 -0.10 0.05 -0.11 -0.04 1.21 1.00 2k5iA17 ILE 38 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.67 2k5iA17 ILE 38 HD13 -0.06 -0.03 -0.19 -0.04 0.88 0.57 2k5iA17 GLU 39 H -0.02 0.28 0.25 -0.55 8.60 8.56 2k5iA17 GLU 39 HA 0.01 0.26 1.02 -0.75 4.29 4.83 2k5iA17 GLU 39 HB2 0.02 0.10 -0.22 -0.04 2.09 1.95 2k5iA17 GLU 39 HB3 0.01 -0.02 -0.13 -0.04 1.99 1.81 2k5iA17 GLU 39 HG2 -0.01 -0.00 0.01 -0.04 2.34 2.30 2k5iA17 GLU 39 HG3 0.00 -0.05 -0.21 -0.04 2.34 2.04 2k5iA17 ILE 40 H 0.02 0.35 0.11 -0.55 8.25 8.18 2k5iA17 ILE 40 HA 0.02 0.10 0.77 -0.75 4.18 4.32 2k5iA17 ILE 40 HB 0.02 -0.00 -0.14 -0.04 1.89 1.73 2k5iA17 ILE 40 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.31 2k5iA17 ILE 40 HG13 0.02 0.19 -0.22 -0.04 1.21 1.16 2k5iA17 ILE 40 HG23 0.02 0.02 -0.28 -0.04 0.93 0.65 2k5iA17 ILE 40 HD13 0.04 -0.02 -0.22 -0.04 0.88 0.64 2k5iA17 VAL 41 H 0.02 0.72 0.42 -0.55 8.24 8.85 2k5iA17 VAL 41 HA 0.01 0.10 0.64 -0.75 4.13 4.13 2k5iA17 VAL 41 HB 0.01 -0.00 0.10 -0.04 2.12 2.19 2k5iA17 VAL 41 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 2k5iA17 VAL 41 HG23 0.01 0.01 -0.14 -0.04 0.95 0.78 2k5iA17 GLN 42 H 0.02 0.33 0.27 -0.55 8.47 8.54 2k5iA17 GLN 42 HA 0.02 0.16 0.64 -0.75 4.36 4.42 2k5iA17 GLN 42 HB2 0.01 0.01 -0.00 -0.04 2.15 2.14 2k5iA17 GLN 42 HB3 0.01 0.13 -0.15 -0.04 2.02 1.97 2k5iA17 GLN 42 HG2 0.01 -0.04 -0.06 -0.04 2.40 2.27 2k5iA17 GLN 42 HG3 0.02 -0.06 -0.10 -0.04 2.39 2.20 2k5iA17 GLN 42 HE21 0.01 -0.01 -0.15 -0.04 6.97 6.78 2k5iA17 GLN 42 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.58 2k5iA17 VAL 43 H 0.02 0.22 0.12 -0.55 8.24 8.06 2k5iA17 VAL 43 HA 0.02 0.10 1.00 -0.75 4.13 4.49 2k5iA17 VAL 43 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 2k5iA17 VAL 43 HG13 0.03 0.06 -0.14 -0.04 0.97 0.88 2k5iA17 VAL 43 HG23 0.03 0.00 -0.16 -0.04 0.95 0.78 2k5iA17 ALA 44 H 0.02 0.40 0.13 -0.55 8.40 8.40 2k5iA17 ALA 44 HA 0.01 0.08 0.41 -0.75 4.34 4.09 2k5iA17 ALA 44 HB3 0.01 -0.01 -0.11 -0.04 1.41 1.25 2k5iA17 PRO 45 HA 0.01 0.11 0.32 -0.51 4.44 4.37 2k5iA17 PRO 45 HB2 0.00 0.03 0.00 -0.04 2.28 2.27 2k5iA17 PRO 45 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 2k5iA17 PRO 45 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2k5iA17 PRO 45 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2k5iA17 PRO 45 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2k5iA17 PRO 45 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 2k5iA17 LEU 46 H 0.00 0.07 -0.59 -0.55 8.37 7.30 2k5iA17 LEU 46 HA -0.01 0.13 0.58 -0.75 4.35 4.29 2k5iA17 LEU 46 HB2 -0.00 0.16 0.06 -0.04 1.64 1.82 2k5iA17 LEU 46 HB3 -0.01 -0.02 0.20 -0.04 1.64 1.77 2k5iA17 LEU 46 HG -0.00 0.01 -0.01 -0.04 1.64 1.59 2k5iA17 LEU 46 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2k5iA17 LEU 46 HD23 -0.00 0.00 0.04 -0.04 0.89 0.88 2k5iA17 GLY 47 H 0.00 0.45 -0.53 -0.55 8.43 7.80 2k5iA17 GLY 47 HA2 0.00 0.04 0.31 -0.51 4.01 3.85 2k5iA17 GLY 47 HA3 -0.01 0.09 0.68 -0.51 4.01 4.26 2k5iA17 ASP 48 H -0.00 0.37 -0.57 -0.55 8.40 7.65 2k5iA17 ASP 48 HA 0.01 0.18 0.24 -0.75 4.63 4.31 2k5iA17 ASP 48 HB2 0.01 -0.08 0.19 -0.04 2.71 2.79 2k5iA17 ASP 48 HB3 0.01 0.15 -0.11 -0.04 2.70 2.71 2k5iA17 PRO 49 HA 0.01 0.06 0.48 -0.51 4.44 4.49 2k5iA17 PRO 49 HB2 0.02 0.02 -0.11 -0.04 2.28 2.17 2k5iA17 PRO 49 HB3 0.01 0.06 -0.08 -0.04 2.02 1.98 2k5iA17 PRO 49 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2k5iA17 PRO 49 HG3 0.01 -0.01 0.01 -0.04 2.03 1.99 2k5iA17 PRO 49 HD2 0.01 0.04 0.12 -0.04 3.68 3.80 2k5iA17 PRO 49 HD3 0.00 0.17 0.54 -0.04 3.65 4.32 2k5iA17 ILE 50 H 0.03 0.62 0.35 -0.55 8.25 8.70 2k5iA17 ILE 50 HA 0.02 0.14 1.08 -0.75 4.18 4.67 2k5iA17 ILE 50 HB 0.03 0.08 0.04 -0.04 1.89 2.00 2k5iA17 ILE 50 HG12 0.05 -0.11 0.02 -0.04 1.49 1.40 2k5iA17 ILE 50 HG13 0.04 0.09 -0.11 -0.04 1.21 1.19 2k5iA17 ILE 50 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.89 2k5iA17 ILE 50 HD13 0.03 0.03 -0.11 -0.04 0.88 0.78 2k5iA17 VAL 51 H 0.03 0.60 0.32 -0.55 8.24 8.63 2k5iA17 VAL 51 HA 0.03 0.29 1.00 -0.75 4.13 4.70 2k5iA17 VAL 51 HB 0.02 -0.09 0.23 -0.04 2.12 2.23 2k5iA17 VAL 51 HG13 0.02 0.02 -0.09 -0.04 0.97 0.88 2k5iA17 VAL 51 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.81 2k5iA17 CYS 52 H 0.04 0.61 0.39 -0.55 8.50 8.99 2k5iA17 CYS 52 HA 0.02 0.19 1.06 -0.75 4.58 5.10 2k5iA17 CYS 52 HB2 -0.00 -0.02 0.00 -0.04 2.97 2.91 2k5iA17 CYS 52 HB3 0.05 -0.03 -0.13 -0.04 2.97 2.83 2k5iA17 LYS 53 H -0.03 0.28 0.25 -0.55 8.42 8.37 2k5iA17 LYS 53 HA -0.03 0.34 1.04 -0.75 4.32 4.91 2k5iA17 LYS 53 HB2 -0.02 -0.10 0.14 -0.04 1.87 1.85 2k5iA17 LYS 53 HB3 -0.03 0.02 -0.10 -0.04 1.79 1.65 2k5iA17 LYS 53 HG2 -0.01 0.10 -0.19 -0.04 1.46 1.32 2k5iA17 LYS 53 HG3 -0.01 -0.07 -0.37 -0.04 1.46 0.97 2k5iA17 LYS 53 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.52 2k5iA17 LYS 53 HD3 -0.00 -0.03 -0.11 -0.04 1.68 1.49 2k5iA17 LYS 53 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2k5iA17 LYS 53 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.82 2k5iA17 ILE 54 H -0.07 0.60 0.08 -0.55 8.25 8.32 2k5iA17 ILE 54 HA -0.11 0.17 0.70 -0.75 4.18 4.18 2k5iA17 ILE 54 HB -0.22 0.05 -0.12 -0.04 1.89 1.55 2k5iA17 ILE 54 HG12 -0.28 0.11 -0.12 -0.04 1.49 1.15 2k5iA17 ILE 54 HG13 -0.32 -0.13 -0.56 -0.04 1.21 0.16 2k5iA17 ILE 54 HG23 -0.20 -0.02 -0.22 -0.04 0.93 0.45 2k5iA17 ILE 54 HD13 -1.17 -0.01 -0.28 -0.04 0.88 -0.62 2k5iA17 GLY 55 H -0.07 0.17 0.14 -0.55 8.43 8.12 2k5iA17 GLY 55 HA2 -0.03 0.03 0.38 -0.51 4.01 3.87 2k5iA17 GLY 55 HA3 -0.04 0.13 0.52 -0.51 4.01 4.11 2k5iA17 ASN 56 H -0.03 0.08 -0.23 -0.55 8.53 7.80 2k5iA17 ASN 56 HA -0.02 -0.00 0.28 -0.75 4.76 4.26 2k5iA17 ASN 56 HB2 -0.01 0.26 0.18 -0.04 2.88 3.26 2k5iA17 ASN 56 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 2k5iA17 ASN 56 HD21 -0.01 0.01 0.02 -0.04 7.03 7.00 2k5iA17 ASN 56 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2k5iA17 ARG 57 H -0.02 0.43 -0.86 -0.55 8.46 7.46 2k5iA17 ARG 57 HA -0.01 0.05 0.45 -0.75 4.34 4.08 2k5iA17 ARG 57 HB2 -0.00 -0.09 0.18 -0.04 1.90 1.94 2k5iA17 ARG 57 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 2k5iA17 ARG 57 HG2 -0.02 0.10 0.11 -0.04 1.67 1.82 2k5iA17 ARG 57 HG3 -0.02 0.03 -0.16 -0.04 1.67 1.47 2k5iA17 ARG 57 HD2 -0.00 -0.08 0.05 -0.04 3.22 3.14 2k5iA17 ARG 57 HD3 -0.00 0.04 0.02 -0.04 3.22 3.24 2k5iA17 ASN 58 H -0.00 0.08 0.19 -0.55 8.53 8.25 2k5iA17 ASN 58 HA -0.01 0.36 1.05 -0.75 4.76 5.41 2k5iA17 ASN 58 HB2 0.01 -0.07 0.11 -0.04 2.88 2.89 2k5iA17 ASN 58 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 2k5iA17 ASN 58 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 2k5iA17 ASN 58 HD22 0.00 -0.05 0.06 -0.04 7.74 7.71 2k5iA17 ILE 59 H 0.01 0.59 0.22 -0.55 8.25 8.52 2k5iA17 ILE 59 HA 0.05 0.19 0.91 -0.75 4.18 4.58 2k5iA17 ILE 59 HB 0.09 -0.09 -0.09 -0.04 1.89 1.75 2k5iA17 ILE 59 HG12 -0.04 -0.07 -0.37 -0.04 1.49 0.97 2k5iA17 ILE 59 HG13 -0.09 -0.00 -0.21 -0.04 1.21 0.87 2k5iA17 ILE 59 HG23 0.25 0.01 -0.13 -0.04 0.93 1.01 2k5iA17 ILE 59 HD13 0.02 0.10 -0.14 -0.04 0.88 0.82 2k5iA17 THR 60 H 0.06 0.20 0.11 -0.55 8.28 8.10 2k5iA17 THR 60 HA 0.04 0.24 0.88 -0.75 4.39 4.80 2k5iA17 THR 60 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2k5iA17 THR 60 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.03 2k5iA17 LEU 61 H 0.05 0.65 0.33 -0.55 8.37 8.85 2k5iA17 LEU 61 HA 0.01 0.14 0.91 -0.75 4.35 4.66 2k5iA17 LEU 61 HB2 0.08 0.10 0.06 -0.04 1.64 1.83 2k5iA17 LEU 61 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 2k5iA17 LEU 61 HG 0.07 0.01 -0.12 -0.04 1.64 1.56 2k5iA17 LEU 61 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.66 2k5iA17 LEU 61 HD23 0.22 0.05 -0.45 -0.04 0.89 0.67 2k5iA17 ARG 62 H -0.01 0.12 0.16 -0.55 8.46 8.18 2k5iA17 ARG 62 HA 0.00 0.19 0.89 -0.75 4.34 4.67 2k5iA17 ARG 62 HB2 -0.01 -0.10 0.03 -0.04 1.90 1.78 2k5iA17 ARG 62 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.88 2k5iA17 ARG 62 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 2k5iA17 ARG 62 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.67 2k5iA17 ARG 62 HD2 0.01 0.02 -0.19 -0.04 3.22 3.02 2k5iA17 ARG 62 HD3 0.00 0.07 -0.09 -0.04 3.22 3.16 2k5iA17 LYS 63 H -0.00 0.21 0.12 -0.55 8.42 8.20 2k5iA17 LYS 63 HA 0.00 0.16 0.52 -0.75 4.32 4.25 2k5iA17 LYS 63 HB2 -0.00 -0.05 0.16 -0.04 1.87 1.93 2k5iA17 LYS 63 HB3 -0.00 0.08 -0.01 -0.04 1.79 1.82 2k5iA17 LYS 63 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 2k5iA17 LYS 63 HG3 -0.00 0.07 -0.02 -0.04 1.46 1.46 2k5iA17 LYS 63 HD2 0.01 -0.15 0.05 -0.04 1.69 1.56 2k5iA17 LYS 63 HD3 0.02 0.22 -0.01 -0.04 1.68 1.86 2k5iA17 LYS 63 HE2 0.02 0.15 -0.05 -0.04 2.99 3.07 2k5iA17 LYS 63 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2k5iA17 ARG 64 H -0.01 0.13 0.00 -0.55 8.46 8.03 2k5iA17 ARG 64 HA -0.01 0.13 0.29 -0.75 4.34 3.99 2k5iA17 ARG 64 HB2 -0.01 0.07 0.02 -0.04 1.90 1.94 2k5iA17 ARG 64 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 2k5iA17 ARG 64 HG2 -0.01 -0.10 0.02 -0.04 1.67 1.53 2k5iA17 ARG 64 HG3 -0.02 0.02 -0.19 -0.04 1.67 1.44 2k5iA17 ARG 64 HD2 -0.01 0.04 -0.06 -0.04 3.22 3.14 2k5iA17 ARG 64 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 2k5iA17 GLU 65 H -0.02 -0.08 -0.83 -0.55 8.60 7.12 2k5iA17 GLU 65 HA -0.05 0.13 0.56 -0.75 4.29 4.18 2k5iA17 GLU 65 HB2 -0.04 0.03 0.14 -0.04 2.09 2.17 2k5iA17 GLU 65 HB3 -0.08 0.06 0.03 -0.04 1.99 1.95 2k5iA17 GLU 65 HG2 -0.02 -0.12 -0.06 -0.04 2.34 2.10 2k5iA17 GLU 65 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.31 2k5iA17 ALA 66 H -0.02 0.57 0.07 -0.55 8.40 8.46 2k5iA17 ALA 66 HA -0.04 0.02 0.25 -0.75 4.34 3.82 2k5iA17 ALA 66 HB3 0.02 -0.01 0.01 -0.04 1.41 1.39 2k5iA17 ASP 67 H -0.01 0.54 -0.20 -0.55 8.40 8.18 2k5iA17 ASP 67 HA 0.00 -0.01 0.37 -0.75 4.63 4.25 2k5iA17 ASP 67 HB2 -0.01 0.06 -0.03 -0.04 2.71 2.69 2k5iA17 ASP 67 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 2k5iA17 LEU 68 H -0.03 0.31 -0.71 -0.55 8.37 7.39 2k5iA17 LEU 68 HA -0.01 0.19 0.77 -0.75 4.35 4.55 2k5iA17 LEU 68 HB2 -0.04 0.13 0.07 -0.04 1.64 1.76 2k5iA17 LEU 68 HB3 -0.02 -0.15 0.13 -0.04 1.64 1.57 2k5iA17 LEU 68 HG -0.02 0.08 -0.12 -0.04 1.64 1.55 2k5iA17 LEU 68 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.86 2k5iA17 LEU 68 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2k5iA17 ILE 69 H -0.01 0.46 -0.07 -0.55 8.25 8.09 2k5iA17 ILE 69 HA 0.02 0.09 1.02 -0.75 4.18 4.55 2k5iA17 ILE 69 HB 0.05 0.00 0.14 -0.04 1.89 2.04 2k5iA17 ILE 69 HG12 -0.30 -0.03 -0.07 -0.04 1.49 1.06 2k5iA17 ILE 69 HG13 -0.12 0.01 -0.06 -0.04 1.21 1.00 2k5iA17 ILE 69 HG23 0.20 -0.00 -0.20 -0.04 0.93 0.88 2k5iA17 ILE 69 HD13 -0.18 -0.09 -0.15 -0.04 0.88 0.43 2k5iA17 GLU 70 H 0.06 0.44 0.30 -0.55 8.60 8.84 2k5iA17 GLU 70 HA 0.04 0.33 0.91 -0.75 4.29 4.81 2k5iA17 GLU 70 HB2 0.03 -0.04 -0.00 -0.04 2.09 2.04 2k5iA17 GLU 70 HB3 0.04 -0.04 0.27 -0.04 1.99 2.22 2k5iA17 GLU 70 HG2 0.03 -0.07 -0.04 -0.04 2.34 2.22 2k5iA17 GLU 70 HG3 0.04 -0.04 -0.15 -0.04 2.34 2.15 2k5iA17 VAL 71 H 0.04 0.82 0.38 -0.55 8.24 8.93 2k5iA17 VAL 71 HA 0.05 0.13 1.07 -0.75 4.13 4.62 2k5iA17 VAL 71 HB 0.04 -0.06 -0.02 -0.04 2.12 2.04 2k5iA17 VAL 71 HG13 0.08 -0.03 -0.26 -0.04 0.97 0.73 2k5iA17 VAL 71 HG23 0.04 -0.00 -0.30 -0.04 0.95 0.64 2k5iA17 GLU 72 H 0.03 0.39 0.33 -0.55 8.60 8.81 2k5iA17 GLU 72 HA 0.04 0.23 0.82 -0.75 4.29 4.62 2k5iA17 GLU 72 HB2 0.03 0.03 -0.12 -0.04 2.09 1.99 2k5iA17 GLU 72 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 2k5iA17 GLU 72 HG2 0.03 -0.02 -0.04 -0.04 2.34 2.27 2k5iA17 GLU 72 HG3 0.04 0.01 -0.04 -0.04 2.34 2.30 2k5iA17 VAL 73 H 0.04 0.20 0.07 -0.55 8.24 8.00 2k5iA17 VAL 73 HA 0.05 0.09 0.46 -0.75 4.13 3.98 2k5iA17 VAL 73 HB 0.07 -0.06 0.05 -0.04 2.12 2.13 2k5iA17 VAL 73 HG13 0.13 0.05 -0.19 -0.04 0.97 0.92 2k5iA17 VAL 73 HG23 0.01 0.01 -0.06 -0.04 0.95 0.86 2k5iA17 VAL 74 H 0.05 0.49 0.40 -0.55 8.24 8.62 2k5iA17 VAL 74 HA 0.04 -0.02 0.48 -0.75 4.13 3.87 2k5iA17 VAL 74 HB 0.03 0.16 0.26 -0.04 2.12 2.53 2k5iA17 VAL 74 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2k5iA17 VAL 74 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 2k5iA17 GLY 75 H 0.05 0.22 0.28 -0.55 8.43 8.43 2k5iA17 GLY 75 HA2 0.03 0.03 0.36 -0.51 4.01 3.92 2k5iA17 GLY 75 HA3 0.07 0.14 0.51 -0.51 4.01 4.22 2k5iA17 GLY 76 H 0.08 0.35 0.11 -0.55 8.43 8.43 2k5iA17 GLY 76 HA2 0.07 0.02 0.38 -0.51 4.01 3.97 2k5iA17 GLY 76 HA3 0.06 0.16 0.74 -0.51 4.01 4.47 2k5iA17 GLU 77 H 0.15 0.08 -0.32 -0.55 8.60 7.96 2k5iA17 GLU 77 HA 0.19 0.31 0.94 -0.75 4.29 4.98 2k5iA17 GLU 77 HB2 0.39 -0.03 -0.14 -0.04 2.09 2.27 2k5iA17 GLU 77 HB3 0.15 0.02 -0.17 -0.04 1.99 1.95 2k5iA17 GLU 77 HG2 0.11 -0.02 -0.14 -0.04 2.34 2.24 2k5iA17 GLU 77 HG3 0.30 0.01 -0.08 -0.04 2.34 2.52 2k5iA17 LEU 78 H 0.16 0.74 0.27 -0.55 8.37 8.99 2k5iA17 LEU 78 HA -0.32 0.14 0.61 -0.75 4.35 4.02 2k5iA17 LEU 78 HB2 -0.19 0.02 -0.01 -0.04 1.64 1.42 2k5iA17 LEU 78 HB3 -0.01 -0.00 -0.24 -0.04 1.64 1.35 2k5iA17 LEU 78 HG -0.14 0.03 -0.31 -0.04 1.64 1.18 2k5iA17 LEU 78 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2k5iA17 LEU 78 HD23 0.13 0.03 -0.10 -0.04 0.89 0.90 2k5iA17 PRO 79 HA -0.49 0.31 0.40 -0.51 4.44 4.16 2k5iA17 PRO 79 HB2 -0.45 -0.12 -0.02 -0.04 2.28 1.65 2k5iA17 PRO 79 HB3 -0.88 0.09 -0.25 -0.04 2.02 0.94 2k5iA17 PRO 79 HG2 -0.49 -0.05 0.03 -0.04 2.03 1.47 2k5iA17 PRO 79 HG3 -0.80 0.17 0.05 -0.04 2.03 1.41 2k5iA17 PRO 79 HD2 -0.70 0.09 0.18 -0.04 3.68 3.21 2k5iA17 PRO 79 HD3 -2.38 0.16 0.06 -0.04 3.65 1.45 2k5iA17 LEU 80 H -0.31 0.52 0.29 -0.55 8.37 8.33 2k5iA17 LEU 80 HA -0.33 0.05 0.26 -0.75 4.35 3.57 2k5iA17 LEU 80 HB2 -0.46 0.09 0.14 -0.04 1.64 1.37 2k5iA17 LEU 80 HB3 -1.02 0.03 -0.07 -0.04 1.64 0.54 2k5iA17 LEU 80 HG -0.32 0.11 0.05 -0.04 1.64 1.44 2k5iA17 LEU 80 HD13 -0.72 -0.02 -0.06 -0.04 0.93 0.09 2k5iA17 LEU 80 HD23 -0.36 -0.00 -0.10 -0.04 0.89 0.39 2k5iA17 ILE 81 H -0.24 0.12 -0.42 -0.55 8.25 7.16 2k5iA17 ILE 81 HA -0.03 0.11 0.29 -0.75 4.18 3.80 2k5iA17 ILE 81 HB -0.27 -0.09 -0.11 -0.04 1.89 1.37 2k5iA17 ILE 81 HG12 -0.50 -0.02 -0.04 -0.04 1.49 0.90 2k5iA17 ILE 81 HG13 -0.14 0.06 -0.09 -0.04 1.21 1.00 2k5iA17 ILE 81 HG23 -0.28 0.01 -0.15 -0.04 0.93 0.47 2k5iA17 ILE 81 HD13 -0.04 -0.00 0.05 -0.04 0.88 0.85 2k5iA17 LEU 82 H -0.22 0.40 -0.47 -0.55 8.37 7.53 2k5iA17 LEU 82 HA -0.09 0.11 0.52 -0.75 4.35 4.14 2k5iA17 LEU 82 HB2 -0.20 0.08 -0.11 -0.04 1.64 1.37 2k5iA17 LEU 82 HB3 -0.10 -0.06 -0.00 -0.04 1.64 1.43 2k5iA17 LEU 82 HG -0.26 -0.04 -0.09 -0.04 1.64 1.21 2k5iA17 LEU 82 HD13 -0.20 -0.05 -0.01 -0.04 0.93 0.63 2k5iA17 LEU 82 HD23 -0.11 0.04 -0.29 -0.04 0.89 0.49 2k5iA17 ALA 83 H -0.18 0.32 -0.49 -0.55 8.40 7.51 2k5iA17 ALA 83 HA -0.37 -0.09 0.18 -0.75 4.34 3.31 2k5iA17 ALA 83 HB3 -0.60 0.00 -0.02 -0.04 1.41 0.75 2k5iA17 ASP 84 H 0.06 0.06 0.15 -0.55 8.40 8.12 2k5iA17 ASP 84 HA 0.05 0.06 0.48 -0.75 4.63 4.47 2k5iA17 ASP 84 HB2 0.09 0.06 0.14 -0.04 2.71 2.96 2k5iA17 ASP 84 HB3 0.22 -0.02 0.02 -0.04 2.70 2.87 2k5iA17 ASP 85 H 0.07 0.06 0.12 -0.55 8.40 8.10 2k5iA17 ASP 85 HA 0.09 0.05 0.31 -0.75 4.63 4.33 2k5iA17 ASP 85 HB2 0.02 -0.03 0.16 -0.04 2.71 2.83 2k5iA17 ASP 85 HB3 0.03 0.00 0.18 -0.04 2.70 2.86 2k5iA17 GLY 86 H 0.17 0.31 0.31 -0.55 8.43 8.67 2k5iA17 GLY 86 HA2 0.06 -0.03 0.34 -0.51 4.01 3.86 2k5iA17 GLY 86 HA3 0.04 0.19 0.69 -0.51 4.01 4.43 2k5iA17 THR 87 H -0.03 0.17 0.14 -0.55 8.28 8.01 2k5iA17 THR 87 HA 0.18 0.22 1.01 -0.75 4.39 5.05 2k5iA17 THR 87 HB -0.00 -0.18 -0.22 -0.04 4.32 3.87 2k5iA17 THR 87 HG23 0.06 0.04 -0.39 -0.04 1.22 0.88 2k5iA17 TYR 88 H 0.24 0.74 0.30 -0.55 8.29 9.02 2k5iA17 TYR 88 HA 0.03 0.19 1.03 -0.75 4.56 5.06 2k5iA17 TYR 88 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 2k5iA17 TYR 88 HB3 0.02 -0.09 -0.11 -0.04 2.98 2.76 2k5iA17 TYR 88 HD2 0.04 -0.06 -0.54 -0.04 7.15 6.56 2k5iA17 TYR 88 HE2 0.03 0.12 -0.25 -0.04 6.85 6.71 2k5iA17 GLU 89 H 0.10 0.77 0.30 -0.55 8.60 9.23 2k5iA17 GLU 89 HA 0.07 0.32 0.89 -0.75 4.29 4.82 2k5iA17 GLU 89 HB2 0.03 -0.06 -0.05 -0.04 2.09 1.98 2k5iA17 GLU 89 HB3 0.05 0.01 0.09 -0.04 1.99 2.11 2k5iA17 GLU 89 HG2 0.05 0.11 -0.25 -0.04 2.34 2.21 2k5iA17 GLU 89 HG3 0.04 -0.00 -0.27 -0.04 2.34 2.07 2k5iA17 ILE 90 H 0.06 0.60 0.25 -0.55 8.25 8.60 2k5iA17 ILE 90 HA 0.08 0.13 0.60 -0.75 4.18 4.24 2k5iA17 ILE 90 HB 0.03 0.02 -0.02 -0.04 1.89 1.88 2k5iA17 ILE 90 HG12 0.07 0.06 -0.31 -0.04 1.49 1.27 2k5iA17 ILE 90 HG13 0.08 0.17 -0.04 -0.04 1.21 1.38 2k5iA17 ILE 90 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 2k5iA17 ILE 90 HD13 0.04 -0.06 -0.35 -0.04 0.88 0.47 2k5iA17 THR 91 H 0.12 0.68 0.39 -0.55 8.28 8.92 2k5iA17 THR 91 HA 0.05 0.08 0.98 -0.75 4.39 4.75 2k5iA17 THR 91 HB 0.07 0.02 -0.10 -0.04 4.32 4.28 2k5iA17 THR 91 HG23 0.14 0.02 -0.18 -0.04 1.22 1.16 2k5iA17 LYS 92 H 0.13 0.28 0.30 -0.55 8.42 8.57 2k5iA17 LYS 92 HA 0.04 0.15 0.57 -0.75 4.32 4.32 2k5iA17 LYS 92 HB2 -0.05 0.01 0.14 -0.04 1.87 1.92 2k5iA17 LYS 92 HB3 -0.04 0.15 -0.16 -0.04 1.79 1.70 2k5iA17 LYS 92 HG2 -0.05 -0.11 -0.14 -0.04 1.46 1.12 2k5iA17 LYS 92 HG3 -0.23 0.02 -0.28 -0.04 1.46 0.93 2k5iA17 LYS 92 HD2 -0.30 0.03 -0.07 -0.04 1.69 1.31 2k5iA17 LYS 92 HD3 -0.20 0.01 -0.13 -0.04 1.68 1.32 2k5iA17 LYS 92 HE2 -0.64 -0.04 -0.14 -0.04 2.99 2.13 2k5iA17 LYS 92 HE3 -1.26 0.01 -0.13 -0.04 2.99 1.57 2k5iA17 LEU 93 H 0.07 0.17 0.20 -0.55 8.37 8.27 2k5iA17 LEU 93 HA 0.27 0.23 1.04 -0.75 4.35 5.13 2k5iA17 LEU 93 HB2 0.20 -0.04 0.00 -0.04 1.64 1.77 2k5iA17 LEU 93 HB3 0.56 -0.01 -0.03 -0.04 1.64 2.12 2k5iA17 LEU 93 HG 0.16 0.00 -0.07 -0.04 1.64 1.69 2k5iA17 LEU 93 HD13 0.15 0.04 -0.10 -0.04 0.93 0.98 2k5iA17 LEU 93 HD23 0.09 -0.05 -0.17 -0.04 0.89 0.71 2k5iA17 ASN 94 H 0.12 0.53 0.25 -0.55 8.53 8.89 2k5iA17 ASN 94 HA -0.09 0.14 0.94 -0.75 4.76 5.00 2k5iA17 ASN 94 HB2 -0.01 -0.01 0.26 -0.04 2.88 3.08 2k5iA17 ASN 94 HB3 -0.06 -0.02 0.07 -0.04 2.79 2.73 2k5iA17 ASN 94 HD21 -0.05 0.22 -0.03 -0.04 7.03 7.13 2k5iA17 ASN 94 HD22 -0.22 -0.02 -0.17 -0.04 7.74 7.29 2k5iA17 GLY 95 H -0.17 0.31 0.13 -0.55 8.43 8.16 2k5iA17 GLY 95 HA2 -0.31 0.05 0.33 -0.51 4.01 3.56 2k5iA17 GLY 95 HA3 -0.82 0.06 0.53 -0.51 4.01 3.27 2k5iA17 GLY 96 H 0.02 0.06 0.14 -0.55 8.43 8.11 2k5iA17 GLY 96 HA2 0.03 0.32 0.81 -0.51 4.01 4.66 2k5iA17 GLY 96 HA3 0.04 0.01 0.40 -0.51 4.01 3.95 2k5iA17 ARG 97 H 0.05 0.21 0.17 -0.55 8.46 8.33 2k5iA17 ARG 97 HA 0.09 0.14 0.30 -0.75 4.34 4.11 2k5iA17 ARG 97 HB2 0.03 0.08 0.14 -0.04 1.90 2.11 2k5iA17 ARG 97 HB3 0.02 -0.04 0.16 -0.04 1.80 1.90 2k5iA17 ARG 97 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 2k5iA17 ARG 97 HG3 -0.01 -0.00 -0.25 -0.04 1.67 1.37 2k5iA17 ARG 97 HD2 0.03 0.04 -0.02 -0.04 3.22 3.24 2k5iA17 ARG 97 HD3 0.08 -0.05 0.07 -0.04 3.22 3.28 2k5iA17 ARG 98 H 0.08 0.08 -0.08 -0.55 8.46 8.00 2k5iA17 ARG 98 HA 0.12 0.13 0.42 -0.75 4.34 4.26 2k5iA17 ARG 98 HB2 0.09 -0.05 0.08 -0.04 1.90 1.98 2k5iA17 ARG 98 HB3 0.10 0.07 0.00 -0.04 1.80 1.93 2k5iA17 ARG 98 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2k5iA17 ARG 98 HG3 -0.04 0.06 0.03 -0.04 1.67 1.67 2k5iA17 ARG 98 HD2 -0.03 0.09 0.01 -0.04 3.22 3.25 2k5iA17 ARG 98 HD3 0.00 -0.16 0.01 -0.04 3.22 3.04 2k5iA17 PHE 99 H 0.24 -0.01 -0.30 -0.55 8.34 7.72 2k5iA17 PHE 99 HA 0.05 0.07 0.45 -0.75 4.62 4.44 2k5iA17 PHE 99 HB2 0.04 -0.07 0.13 -0.04 3.15 3.21 2k5iA17 PHE 99 HB3 0.04 0.11 0.06 -0.04 3.06 3.23 2k5iA17 PHE 99 HD2 0.03 -0.02 -0.17 -0.04 7.28 7.07 2k5iA17 PHE 99 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.26 2k5iA17 PHE 99 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 2k5iA17 LEU 100 H 0.29 0.60 -0.12 -0.55 8.37 8.59 2k5iA17 LEU 100 HA 0.09 0.06 0.31 -0.75 4.35 4.05 2k5iA17 LEU 100 HB2 0.14 0.05 0.05 -0.04 1.64 1.83 2k5iA17 LEU 100 HB3 0.10 0.01 -0.03 -0.04 1.64 1.68 2k5iA17 LEU 100 HG 0.22 0.14 -0.16 -0.04 1.64 1.80 2k5iA17 LEU 100 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.86 2k5iA17 LEU 100 HD23 0.21 0.00 -0.11 -0.04 0.89 0.96 2k5iA17 PHE 101 H 0.22 0.51 -0.26 -0.55 8.34 8.26 2k5iA17 PHE 101 HA -0.00 0.03 0.37 -0.75 4.62 4.26 2k5iA17 PHE 101 HB2 0.01 0.03 0.10 -0.04 3.15 3.25 2k5iA17 PHE 101 HB3 0.01 0.04 0.21 -0.04 3.06 3.28 2k5iA17 PHE 101 HD2 -0.00 0.01 -0.02 -0.04 7.28 7.22 2k5iA17 PHE 101 HE2 -0.00 0.00 -0.04 -0.04 7.38 7.30 2k5iA17 PHE 101 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2k5iA17 ARG 102 H 0.08 0.56 -0.08 -0.55 8.46 8.46 2k5iA17 ARG 102 HA -0.27 0.04 0.44 -0.75 4.34 3.81 2k5iA17 ARG 102 HB2 -0.13 0.07 0.17 -0.04 1.90 1.97 2k5iA17 ARG 102 HB3 -0.10 -0.05 0.05 -0.04 1.80 1.66 2k5iA17 ARG 102 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 2k5iA17 ARG 102 HG3 0.15 0.29 0.15 -0.04 1.67 2.23 2k5iA17 ARG 102 HD2 0.08 -0.03 -0.01 -0.04 3.22 3.21 2k5iA17 ARG 102 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2k5iA17 MET 103 H -0.23 0.56 -0.08 -0.55 8.47 8.17 2k5iA17 MET 103 HA -0.18 -0.05 0.44 -0.75 4.52 3.99 2k5iA17 MET 103 HB2 -0.19 0.11 0.13 -0.04 2.15 2.16 2k5iA17 MET 103 HB3 -0.13 0.12 0.08 -0.04 2.03 2.06 2k5iA17 MET 103 HG2 -0.56 -0.01 -0.06 -0.04 2.63 1.96 2k5iA17 MET 103 HG3 -0.29 -0.07 0.00 -0.04 2.56 2.16 2k5iA17 MET 103 HE3 -0.66 -0.02 -0.05 -0.04 2.10 1.32 2k5iA17 LYS 104 H -0.14 0.47 -0.40 -0.55 8.42 7.80 2k5iA17 LYS 104 HA -0.07 -0.00 0.50 -0.75 4.32 3.99 2k5iA17 LYS 104 HB2 -0.16 0.20 0.18 -0.04 1.87 2.05 2k5iA17 LYS 104 HB3 -0.09 -0.06 -0.01 -0.04 1.79 1.59 2k5iA17 LYS 104 HG2 -0.02 -0.07 -0.04 -0.04 1.46 1.29 2k5iA17 LYS 104 HG3 -0.01 0.23 -0.00 -0.04 1.46 1.64 2k5iA17 LYS 104 HD2 0.06 -0.04 -0.14 -0.04 1.69 1.53 2k5iA17 LYS 104 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2k5iA17 LYS 104 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 2k5iA17 LYS 104 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.90 2k5iA17 ASN 105 H -0.28 0.38 -0.16 -0.55 8.53 7.92 2k5iA17 ASN 105 HA -0.16 0.06 0.54 -0.75 4.76 4.44 2k5iA17 ASN 105 HB2 -0.24 0.12 0.20 -0.04 2.88 2.91 2k5iA17 ASN 105 HB3 -0.17 -0.05 0.07 -0.04 2.79 2.60 2k5iA17 ASN 105 HD21 -0.41 -0.06 0.01 -0.04 7.03 6.54 2k5iA17 ASN 105 HD22 -1.38 -0.07 -0.07 -0.04 7.74 6.18 2k5iA17 LEU 106 H -0.13 0.33 -0.15 -0.55 8.37 7.87 2k5iA17 LEU 106 HA -0.06 0.11 0.68 -0.75 4.35 4.33 2k5iA17 LEU 106 HB2 -0.10 0.03 0.14 -0.04 1.64 1.67 2k5iA17 LEU 106 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.47 2k5iA17 LEU 106 HG -0.08 -0.17 0.03 -0.04 1.64 1.39 2k5iA17 LEU 106 HD13 -0.04 0.01 0.10 -0.04 0.93 0.96 2k5iA17 LEU 106 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 2k5iA17 GLY 107 H -0.08 0.36 -0.18 -0.55 8.43 7.99 2k5iA17 GLY 107 HA2 -0.04 0.09 0.18 -0.51 4.01 3.74 2k5iA17 GLY 107 HA3 -0.02 0.15 0.68 -0.51 4.01 4.30 2k5iA17 ILE 108 H -0.05 0.59 0.13 -0.55 8.25 8.37 2k5iA17 ILE 108 HA -0.01 0.10 0.89 -0.75 4.18 4.41 2k5iA17 ILE 108 HB -0.01 -0.01 -0.14 -0.04 1.89 1.69 2k5iA17 ILE 108 HG12 -0.06 0.00 0.09 -0.04 1.49 1.48 2k5iA17 ILE 108 HG13 -0.07 -0.03 -0.07 -0.04 1.21 1.00 2k5iA17 ILE 108 HG23 -0.03 0.00 -0.28 -0.04 0.93 0.59 2k5iA17 ILE 108 HD13 -0.08 -0.00 -0.03 -0.04 0.88 0.72 2k5iA17 GLU 109 H 0.01 0.11 -0.05 -0.55 8.60 8.12 2k5iA17 GLU 109 HA 0.03 0.16 0.65 -0.75 4.29 4.37 2k5iA17 GLU 109 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 2k5iA17 GLU 109 HB3 0.02 0.03 -0.03 -0.04 1.99 1.96 2k5iA17 GLU 109 HG2 0.01 0.06 -0.12 -0.04 2.34 2.24 2k5iA17 GLU 109 HG3 -0.01 -0.03 -0.46 -0.04 2.34 1.80 2k5iA17 SER 110 H 0.02 0.22 0.09 -0.55 8.46 8.24 2k5iA17 SER 110 HA 0.04 0.16 0.28 -0.75 4.49 4.21 2k5iA17 SER 110 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 2k5iA17 SER 110 HB3 0.03 0.17 -0.20 -0.04 3.93 3.89 2k5iA17 GLY 111 H 0.03 0.77 0.23 -0.55 8.43 8.92 2k5iA17 GLY 111 HA2 0.03 0.04 0.33 -0.51 4.01 3.89 2k5iA17 GLY 111 HA3 0.02 0.09 0.52 -0.51 4.01 4.14 2k5iA17 LYS 112 H 0.03 0.00 -0.33 -0.55 8.42 7.57 2k5iA17 LYS 112 HA 0.02 0.16 0.72 -0.75 4.32 4.47 2k5iA17 LYS 112 HB2 0.02 -0.11 0.04 -0.04 1.87 1.78 2k5iA17 LYS 112 HB3 0.02 0.12 0.01 -0.04 1.79 1.91 2k5iA17 LYS 112 HG2 0.02 -0.09 -0.15 -0.04 1.46 1.20 2k5iA17 LYS 112 HG3 0.01 0.08 0.07 -0.04 1.46 1.58 2k5iA17 LYS 112 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 2k5iA17 LYS 112 HD3 0.01 0.04 -0.14 -0.04 1.68 1.56 2k5iA17 LYS 112 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 2k5iA17 LYS 112 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 2k5iA17 LYS 113 H 0.03 0.18 0.17 -0.55 8.42 8.24 2k5iA17 LYS 113 HA 0.06 0.28 0.84 -0.75 4.32 4.75 2k5iA17 LYS 113 HB2 0.03 -0.01 0.19 -0.04 1.87 2.05 2k5iA17 LYS 113 HB3 0.04 0.00 -0.04 -0.04 1.79 1.76 2k5iA17 LYS 113 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 2k5iA17 LYS 113 HG3 0.03 -0.00 -0.18 -0.04 1.46 1.27 2k5iA17 LYS 113 HD2 0.03 -0.07 -0.43 -0.04 1.69 1.18 2k5iA17 LYS 113 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 2k5iA17 LYS 113 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.82 2k5iA17 LYS 113 HE3 0.02 0.09 -0.05 -0.04 2.99 3.01 2k5iA17 ILE 114 H 0.09 0.77 0.38 -0.55 8.25 8.94 2k5iA17 ILE 114 HA 0.09 0.20 0.95 -0.75 4.18 4.67 2k5iA17 ILE 114 HB 0.04 -0.05 -0.09 -0.04 1.89 1.75 2k5iA17 ILE 114 HG12 0.13 0.07 -0.27 -0.04 1.49 1.39 2k5iA17 ILE 114 HG13 0.09 0.08 -0.20 -0.04 1.21 1.14 2k5iA17 ILE 114 HG23 0.06 0.03 -0.02 -0.04 0.93 0.95 2k5iA17 ILE 114 HD13 -0.07 -0.03 -0.16 -0.04 0.88 0.57 2k5iA17 GLN 115 H 0.16 0.73 0.41 -0.55 8.47 9.22 2k5iA17 GLN 115 HA 0.16 0.05 0.71 -0.75 4.36 4.52 2k5iA17 GLN 115 HB2 0.26 -0.08 0.18 -0.04 2.15 2.47 2k5iA17 GLN 115 HB3 0.16 0.06 -0.04 -0.04 2.02 2.16 2k5iA17 GLN 115 HG2 0.05 -0.01 -0.03 -0.04 2.40 2.37 2k5iA17 GLN 115 HG3 0.08 0.02 -0.05 -0.04 2.39 2.40 2k5iA17 GLN 115 HE21 0.08 -0.05 -0.41 -0.04 6.97 6.54 2k5iA17 GLN 115 HE22 0.07 0.39 0.07 -0.04 7.69 8.18 2k5iA17 VAL 116 H 0.20 0.46 0.32 -0.55 8.24 8.67 2k5iA17 VAL 116 HA 0.19 0.15 0.94 -0.75 4.13 4.66 2k5iA17 VAL 116 HB 0.22 0.14 0.19 -0.04 2.12 2.62 2k5iA17 VAL 116 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 2k5iA17 VAL 116 HG23 0.17 -0.02 -0.14 -0.04 0.95 0.92 2k5iA17 SER 117 H -0.07 0.57 0.13 -0.55 8.46 8.54 2k5iA17 SER 117 HA 0.02 0.05 0.67 -0.75 4.49 4.47 2k5iA17 SER 117 HB2 0.09 0.06 -0.16 -0.04 3.95 3.89 2k5iA17 SER 117 HB3 0.13 0.01 0.04 -0.04 3.93 4.08 2k5iA17 GLY 118 H -0.03 0.17 0.06 -0.55 8.43 8.08 2k5iA17 GLY 118 HA2 -0.04 0.04 0.38 -0.51 4.01 3.88 2k5iA17 GLY 118 HA3 -0.05 -0.01 0.41 -0.51 4.01 3.85 2k5iA17 ARG 119 H -0.12 0.14 0.42 -0.55 8.46 8.34 2k5iA17 ARG 119 HA -0.20 0.22 0.70 -0.75 4.34 4.31 2k5iA17 ARG 119 HB2 -0.08 0.03 0.19 -0.04 1.90 2.00 2k5iA17 ARG 119 HB3 -0.06 0.03 -0.01 -0.04 1.80 1.72 2k5iA17 ARG 119 HG2 -0.05 -0.03 -0.00 -0.04 1.67 1.55 2k5iA17 ARG 119 HG3 -0.07 -0.08 0.04 -0.04 1.67 1.51 2k5iA17 ARG 119 HD2 -0.06 -0.05 -0.04 -0.04 3.22 3.03 2k5iA17 ARG 119 HD3 -0.12 0.07 -0.27 -0.04 3.22 2.85 2k5iA17 ARG 120 H -0.27 0.49 0.30 -0.55 8.46 8.42 2k5iA17 ARG 120 HA -0.42 0.26 0.99 -0.75 4.34 4.41 2k5iA17 ARG 120 HB2 -0.37 0.01 0.07 -0.04 1.90 1.58 2k5iA17 ARG 120 HB3 -0.18 -0.01 0.01 -0.04 1.80 1.57 2k5iA17 ARG 120 HG2 -0.10 0.01 0.21 -0.04 1.67 1.76 2k5iA17 ARG 120 HG3 -0.07 -0.01 -0.02 -0.04 1.67 1.53 2k5iA17 ARG 120 HD2 0.04 0.01 -0.03 -0.04 3.22 3.19 2k5iA17 ARG 120 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 2k5iA17 TYR 121 H -0.29 0.21 0.25 -0.55 8.29 7.92 2k5iA17 TYR 121 HA -0.08 0.40 1.07 -0.75 4.56 5.19 2k5iA17 TYR 121 HB2 -0.11 -0.10 0.03 -0.04 3.06 2.84 2k5iA17 TYR 121 HB3 -0.05 0.02 -0.02 -0.04 2.98 2.90 2k5iA17 TYR 121 HD2 -0.07 0.03 -0.08 -0.04 7.15 6.99 2k5iA17 TYR 121 HE2 -0.09 0.10 -0.17 -0.04 6.85 6.65 2k5iA17 TYR 122 H 0.21 0.63 0.32 -0.55 8.29 8.90 2k5iA17 TYR 122 HA 0.05 0.43 0.98 -0.75 4.56 5.26 2k5iA17 TYR 122 HB2 0.04 -0.06 0.04 -0.04 3.06 3.05 2k5iA17 TYR 122 HB3 0.03 -0.14 -0.18 -0.04 2.98 2.65 2k5iA17 TYR 122 HD2 0.02 0.06 -0.33 -0.04 7.15 6.86 2k5iA17 TYR 122 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.69 2k5iA17 ILE 123 H 0.12 0.84 0.21 -0.55 8.25 8.87 2k5iA17 ILE 123 HA 0.08 0.18 0.99 -0.75 4.18 4.67 2k5iA17 ILE 123 HB 0.04 0.08 0.20 -0.04 1.89 2.17 2k5iA17 ILE 123 HG12 0.03 -0.09 -0.27 -0.04 1.49 1.12 2k5iA17 ILE 123 HG13 0.01 0.08 -0.23 -0.04 1.21 1.02 2k5iA17 ILE 123 HG23 0.03 0.01 -0.03 -0.04 0.93 0.89 2k5iA17 ILE 123 HD13 0.03 0.01 -0.14 -0.04 0.88 0.74 2k5iA17 GLU 124 H 0.07 0.29 0.06 -0.55 8.60 8.47 2k5iA17 GLU 124 HA 0.03 0.05 0.30 -0.75 4.29 3.92 2k5iA17 GLU 124 HB2 0.02 0.00 0.19 -0.04 2.09 2.26 2k5iA17 GLU 124 HB3 0.03 0.01 0.04 -0.04 1.99 2.02 2k5iA17 GLU 124 HG2 0.03 0.04 -0.45 -0.04 2.34 1.92 2k5iA17 GLU 124 HG3 0.03 0.01 0.01 -0.04 2.34 2.34 2k5iA17 GLY 125 H 0.10 -0.02 -0.74 -0.55 8.43 7.23 2k5iA17 GLY 125 HA2 0.01 -0.02 0.24 -0.51 4.01 3.72 2k5iA17 GLY 125 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 2k5iA17 ARG 126 H 0.08 0.67 -0.04 -0.55 8.46 8.62 2k5iA17 ARG 126 HA 0.07 0.04 0.60 -0.75 4.34 4.30 2k5iA17 ARG 126 HB2 0.03 0.00 0.13 -0.04 1.90 2.02 2k5iA17 ARG 126 HB3 0.04 0.06 0.25 -0.04 1.80 2.11 2k5iA17 ARG 126 HG2 0.00 0.15 0.06 -0.04 1.67 1.84 2k5iA17 ARG 126 HG3 0.01 -0.01 -0.37 -0.04 1.67 1.27 2k5iA17 ARG 126 HD2 0.03 -0.13 0.15 -0.04 3.22 3.23 2k5iA17 ARG 126 HD3 0.01 -0.02 0.07 -0.04 3.22 3.23 2k5iA17 GLU 127 H 0.07 0.12 0.24 -0.55 8.60 8.49 2k5iA17 GLU 127 HA -0.18 0.22 0.77 -0.75 4.29 4.35 2k5iA17 GLU 127 HB2 -0.12 0.05 0.05 -0.04 2.09 2.02 2k5iA17 GLU 127 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 2k5iA17 GLU 127 HG2 0.02 -0.03 0.17 -0.04 2.34 2.46 2k5iA17 GLU 127 HG3 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2k5iA17 ILE 128 H -0.14 0.59 0.33 -0.55 8.25 8.47 2k5iA17 ILE 128 HA -0.03 0.12 0.76 -0.75 4.18 4.28 2k5iA17 ILE 128 HB 0.07 0.01 0.09 -0.04 1.89 2.03 2k5iA17 ILE 128 HG12 0.00 0.13 -0.28 -0.04 1.49 1.30 2k5iA17 ILE 128 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.91 2k5iA17 ILE 128 HG23 -0.04 -0.10 -0.08 -0.04 0.93 0.67 2k5iA17 ILE 128 HD13 -0.01 0.01 -0.25 -0.04 0.88 0.59 2k5iA17 ASP 129 H -0.03 0.16 0.14 -0.55 8.40 8.12 2k5iA17 ASP 129 HA -0.02 0.12 0.23 -0.75 4.63 4.21 2k5iA17 ASP 129 HB2 -0.02 0.06 0.09 -0.04 2.71 2.80 2k5iA17 ASP 129 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 2k5iA17 LEU 130 H -0.00 -0.01 -0.44 -0.55 8.37 7.37 2k5iA17 LEU 130 HA 0.01 -0.17 0.22 -0.75 4.35 3.67 2k5iA17 LEU 130 HB2 0.07 0.11 -0.02 -0.04 1.64 1.76 2k5iA17 LEU 130 HB3 0.00 -0.07 -0.13 -0.04 1.64 1.40 2k5iA17 LEU 130 HG -0.07 -0.04 -0.05 -0.04 1.64 1.44 2k5iA17 LEU 130 HD13 -0.18 0.02 -0.07 -0.04 0.93 0.66 2k5iA17 LEU 130 HD23 -0.07 -0.02 -0.23 -0.04 0.89 0.54 2k5iA17 GLY 131 H 0.05 -0.13 0.16 -0.55 8.43 7.96 2k5iA17 GLY 131 HA2 0.06 0.33 0.85 -0.51 4.01 4.74 2k5iA17 GLY 131 HA3 0.07 -0.06 0.42 -0.51 4.01 3.93 2k5iA17 TYR 132 H 0.13 -0.11 0.16 -0.55 8.29 7.91 2k5iA17 TYR 132 HA 0.02 0.28 0.66 -0.75 4.56 4.77 2k5iA17 TYR 132 HB2 0.00 0.16 -0.14 -0.04 3.06 3.05 2k5iA17 TYR 132 HB3 0.01 -0.13 0.11 -0.04 2.98 2.93 2k5iA17 TYR 132 HD2 -0.00 0.00 -0.07 -0.04 7.15 7.04 2k5iA17 TYR 132 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 2k5iA17 GLY 133 H 0.22 0.13 0.19 -0.55 8.43 8.43 2k5iA17 GLY 133 HA2 0.09 0.19 0.36 -0.51 4.01 4.14 2k5iA17 GLY 133 HA3 0.11 0.07 0.36 -0.51 4.01 4.05 2k5iA17 GLU 134 H 0.07 -0.01 -0.02 -0.55 8.60 8.09 2k5iA17 GLU 134 HA 0.15 0.22 0.60 -0.75 4.29 4.51 2k5iA17 GLU 134 HB2 0.05 -0.10 0.03 -0.04 2.09 2.04 2k5iA17 GLU 134 HB3 0.14 0.07 0.03 -0.04 1.99 2.19 2k5iA17 GLU 134 HG2 0.08 -0.08 0.05 -0.04 2.34 2.36 2k5iA17 GLU 134 HG3 0.08 0.05 0.01 -0.04 2.34 2.44 2k5iA17 ALA 135 H 0.00 -0.08 -0.45 -0.55 8.40 7.33 2k5iA17 ALA 135 HA -0.09 0.05 0.22 -0.75 4.34 3.76 2k5iA17 ALA 135 HB3 -0.03 0.04 -0.25 -0.04 1.41 1.14 2k5iA17 THR 136 H -0.14 0.39 -0.48 -0.55 8.28 7.50 2k5iA17 THR 136 HA -0.28 -0.06 0.41 -0.75 4.39 3.71 2k5iA17 THR 136 HB -0.35 0.04 0.05 -0.04 4.32 4.02 2k5iA17 THR 136 HG23 -0.11 0.05 -0.06 -0.04 1.22 1.06 2k5iA17 LYS 137 H -0.03 0.37 -0.66 -0.55 8.42 7.54 2k5iA17 LYS 137 HA 0.06 0.19 0.79 -0.75 4.32 4.60 2k5iA17 LYS 137 HB2 0.27 0.10 0.14 -0.04 1.87 2.33 2k5iA17 LYS 137 HB3 -0.07 0.02 0.28 -0.04 1.79 1.98 2k5iA17 LYS 137 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 2k5iA17 LYS 137 HG3 0.01 0.01 -0.11 -0.04 1.46 1.33 2k5iA17 LYS 137 HD2 0.15 -0.12 0.12 -0.04 1.69 1.80 2k5iA17 LYS 137 HD3 -0.19 0.05 0.09 -0.04 1.68 1.58 2k5iA17 LYS 137 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2k5iA17 LYS 137 HE3 0.03 0.33 0.00 -0.04 2.99 3.31 2k5iA17 ILE 138 H -0.07 0.25 -0.13 -0.55 8.25 7.75 2k5iA17 ILE 138 HA 0.18 0.19 0.99 -0.75 4.18 4.79 2k5iA17 ILE 138 HB -0.13 0.00 0.19 -0.04 1.89 1.92 2k5iA17 ILE 138 HG12 -0.07 -0.03 -0.06 -0.04 1.49 1.29 2k5iA17 ILE 138 HG13 0.09 0.05 -0.06 -0.04 1.21 1.25 2k5iA17 ILE 138 HG23 -0.04 0.00 -0.20 -0.04 0.93 0.65 2k5iA17 ILE 138 HD13 0.08 -0.08 -0.19 -0.04 0.88 0.65 2k5iA17 TRP 139 H 0.40 0.57 0.20 -0.55 7.97 8.60 2k5iA17 TRP 139 HA -0.04 0.05 0.26 -0.75 4.62 4.13 2k5iA17 TRP 139 HB2 -0.00 0.02 0.07 -0.04 3.23 3.27 2k5iA17 TRP 139 HB3 -0.01 0.02 -0.18 -0.04 3.23 3.01 2k5iA17 TRP 139 HD1 -0.01 0.07 -0.30 -0.04 7.22 6.94 2k5iA17 TRP 139 HE1 -0.04 0.02 -0.11 -0.04 10.20 10.03 2k5iA17 TRP 139 HE3 -0.01 -0.08 -0.51 -0.04 7.59 6.95 2k5iA17 TRP 139 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.31 2k5iA17 TRP 139 HZ3 -0.01 0.20 -0.10 -0.04 7.13 7.18 2k5iA17 TRP 139 HH2 -0.02 0.01 -0.06 -0.04 7.19 7.08 2k5iA17 VAL 140 H 0.03 0.68 0.16 -0.55 8.24 8.56 2k5iA17 VAL 140 HA 0.12 0.09 0.88 -0.75 4.13 4.47 2k5iA17 VAL 140 HB 0.16 -0.08 -0.22 -0.04 2.12 1.94 2k5iA17 VAL 140 HG13 -0.02 -0.02 -0.36 -0.04 0.97 0.53 2k5iA17 VAL 140 HG23 -0.19 0.02 -0.18 -0.04 0.95 0.57 2k5iA17 ARG 141 H 0.19 0.37 0.19 -0.55 8.46 8.66 2k5iA17 ARG 141 HA 0.21 0.21 0.93 -0.75 4.34 4.94 2k5iA17 ARG 141 HB2 0.09 -0.03 0.06 -0.04 1.90 1.98 2k5iA17 ARG 141 HB3 0.08 0.05 0.11 -0.04 1.80 2.00 2k5iA17 ARG 141 HG2 0.13 0.24 0.01 -0.04 1.67 2.01 2k5iA17 ARG 141 HG3 0.13 -0.13 -0.44 -0.04 1.67 1.18 2k5iA17 ARG 141 HD2 0.06 -0.04 -0.10 -0.04 3.22 3.10 2k5iA17 ARG 141 HD3 0.06 0.02 -0.06 -0.04 3.22 3.20 2k5iA17 ARG 142 H 0.08 0.21 0.19 -0.55 8.46 8.39 2k5iA17 ARG 142 HA -0.72 0.09 0.41 -0.75 4.34 3.36 2k5iA17 ARG 142 HB2 -0.03 0.00 0.13 -0.04 1.90 1.96 2k5iA17 ARG 142 HB3 -0.05 -0.03 0.18 -0.04 1.80 1.86 2k5iA17 ARG 142 HG2 -0.07 -0.03 0.00 -0.04 1.67 1.53 2k5iA17 ARG 142 HG3 -0.17 0.06 -0.09 -0.04 1.67 1.42 2k5iA17 ARG 142 HD2 -0.81 0.03 0.03 -0.04 3.22 2.43 2k5iA17 ARG 142 HD3 -0.15 -0.05 -0.03 -0.04 3.22 2.96 2k5iA17 VAL 143 H -0.34 0.50 0.42 -0.55 8.24 8.27 2k5iA17 VAL 143 HA -0.06 0.20 0.77 -0.75 4.13 4.28 2k5iA17 VAL 143 HB -0.03 -0.22 0.17 -0.04 2.12 1.99 2k5iA17 VAL 143 HG13 -0.01 0.04 -0.16 -0.04 0.97 0.80 2k5iA17 VAL 143 HG23 -0.04 -0.02 -0.27 -0.04 0.95 0.58 2k5iA17 SER 144 H -0.03 0.16 0.11 -0.55 8.46 8.15 2k5iA17 SER 144 HA -0.03 0.26 0.75 -0.75 4.49 4.72 2k5iA17 SER 144 HB2 -0.02 0.06 -0.05 -0.04 3.95 3.90 2k5iA17 SER 144 HB3 -0.01 0.07 0.04 -0.04 3.93 3.99 2k5iA17 ASP 145 H -0.02 0.13 -0.13 -0.55 8.40 7.84 2k5iA17 ASP 145 HA 0.00 0.14 0.33 -0.75 4.63 4.34 2k5iA17 ASP 145 HB2 0.01 0.02 -0.00 -0.04 2.71 2.70 2k5iA17 ASP 145 HB3 0.01 0.06 0.16 -0.04 2.70 2.88 2k5iA17 ALA 146 H -0.00 0.32 -1.10 -0.55 8.40 7.07 2k5iA17 ALA 146 HA 0.02 0.17 0.50 -0.75 4.34 4.27 2k5iA17 ALA 146 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2k5iA17 GLY 147 H 0.01 0.12 -0.58 -0.55 8.43 7.43 2k5iA17 GLY 147 HA2 0.01 0.02 0.29 -0.51 4.01 3.83 2k5iA17 GLY 147 HA3 0.01 0.09 0.49 -0.51 4.01 4.09 2k5iA17 GLU 148 H 0.01 0.51 0.06 -0.55 8.60 8.64 2k5iA17 GLU 148 HA 0.01 0.05 0.45 -0.75 4.29 4.05 2k5iA17 GLU 148 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 2k5iA17 GLU 148 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 2k5iA17 GLU 148 HG2 0.01 0.25 0.14 -0.04 2.34 2.70 2k5iA17 GLU 148 HG3 0.00 -0.02 0.07 -0.04 2.34 2.35 2k5iA17 GLU 149 H 0.00 0.24 -0.04 -0.55 8.60 8.26 2k5iA17 GLU 149 HA 0.01 0.13 0.13 -0.75 4.29 3.80 2k5iA17 GLU 149 HB2 0.02 -0.18 0.21 -0.04 2.09 2.10 2k5iA17 GLU 149 HB3 0.01 0.38 0.37 -0.04 1.99 2.72 2k5iA17 GLU 149 HG2 0.01 -0.05 -0.44 -0.04 2.34 1.82 2k5iA17 GLU 149 HG3 0.03 -0.15 -0.46 -0.04 2.34 1.72 2k5iA17 SER 150 H 0.01 0.15 0.14 -0.55 8.46 8.21 2k5iA17 SER 150 HA -0.02 0.16 0.67 -0.75 4.49 4.54 2k5iA17 SER 150 HB2 -0.03 0.08 0.00 -0.04 3.95 3.97 2k5iA17 SER 150 HB3 -0.03 -0.10 -0.11 -0.04 3.93 3.66 2k5iA17 HIS 151 H 0.09 -0.01 -0.18 -0.55 8.41 7.76 2k5iA17 HIS 151 HA -0.01 0.30 0.85 -0.75 4.63 5.01 2k5iA17 HIS 151 HB2 -0.01 -0.01 -0.08 -0.04 3.26 3.13 2k5iA17 HIS 151 HB3 -0.01 -0.06 0.12 -0.04 3.20 3.20 2k5iA17 HIS 151 HD2 -0.00 0.05 -0.02 -0.04 6.97 6.95 2k5iA17 HIS 151 HE1 0.00 -0.04 -0.07 -0.04 7.75 7.60 2k5iA17 PRO 152 HA -0.06 -0.03 0.30 -0.51 4.44 4.14 2k5iA17 PRO 152 HB2 -0.07 0.03 0.03 -0.04 2.28 2.22 2k5iA17 PRO 152 HB3 -0.04 0.01 0.05 -0.04 2.02 1.99 2k5iA17 PRO 152 HG2 -0.11 -0.01 0.14 -0.04 2.03 2.01 2k5iA17 PRO 152 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 2k5iA17 PRO 152 HD2 -0.10 0.10 0.21 -0.04 3.68 3.85 2k5iA17 PRO 152 HD3 -0.03 0.26 -0.09 -0.04 3.65 3.75 2k5iA17 GLN 153 H -0.06 0.10 0.16 -0.55 8.47 8.13 2k5iA17 GLN 153 HA -0.10 0.22 0.79 -0.75 4.36 4.52 2k5iA17 GLN 153 HB2 -0.01 0.01 -0.00 -0.04 2.15 2.11 2k5iA17 GLN 153 HB3 -0.01 -0.14 0.15 -0.04 2.02 1.98 2k5iA17 GLN 153 HG2 -0.04 0.02 -0.09 -0.04 2.40 2.25 2k5iA17 GLN 153 HG3 -0.03 0.19 -0.16 -0.04 2.39 2.34 2k5iA17 GLN 153 HE21 0.06 -0.01 0.00 -0.04 6.97 6.99 2k5iA17 GLN 153 HE22 0.06 -0.01 -0.00 -0.04 7.69 7.70 2k5iA17 LYS 154 H -0.01 0.14 0.07 -0.55 8.42 8.07 2k5iA17 LYS 154 HA 0.01 0.10 0.49 -0.75 4.32 4.17 2k5iA17 LYS 154 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 2k5iA17 LYS 154 HB3 -0.00 -0.02 0.21 -0.04 1.79 1.95 2k5iA17 LYS 154 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 2k5iA17 LYS 154 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.24 2k5iA17 LYS 154 HD2 0.03 0.09 -0.08 -0.04 1.69 1.69 2k5iA17 LYS 154 HD3 0.06 0.00 -0.16 -0.04 1.68 1.53 2k5iA17 LYS 154 HE2 0.07 0.01 -0.05 -0.04 2.99 2.99 2k5iA17 LYS 154 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2k5iA17 LEU 155 H 0.02 0.34 0.15 -0.55 8.37 8.33 2k5iA17 LEU 155 HA -0.02 0.09 0.49 -0.75 4.35 4.15 2k5iA17 LEU 155 HB2 0.04 0.01 0.18 -0.04 1.64 1.83 2k5iA17 LEU 155 HB3 0.00 -0.01 0.14 -0.04 1.64 1.74 2k5iA17 LEU 155 HG -0.00 0.29 0.06 -0.04 1.64 1.94 2k5iA17 LEU 155 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2k5iA17 LEU 155 HD23 -0.01 -0.03 -0.13 -0.04 0.89 0.68 2k5iA17 GLU 156 H -0.05 0.54 -0.17 -0.55 8.60 8.37 2k5iA17 GLU 156 HA -0.11 0.01 0.33 -0.75 4.29 3.77 2k5iA17 GLU 156 HB2 -0.55 0.05 0.01 -0.04 2.09 1.57 2k5iA17 GLU 156 HB3 -0.53 -0.02 0.04 -0.04 1.99 1.45 2k5iA17 GLU 156 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 2k5iA17 GLU 156 HG3 -0.13 -0.03 -0.12 -0.04 2.34 2.02 2k5iA17 HIS 157 H -0.31 0.47 0.53 -0.55 8.41 8.56 2k5iA17 HIS 157 HA -0.14 0.14 0.79 -0.75 4.63 4.66 2k5iA17 HIS 157 HB2 -0.07 -0.08 0.01 -0.04 3.26 3.08 2k5iA17 HIS 157 HB3 -0.07 0.07 -0.12 -0.04 3.20 3.04 2k5iA17 HIS 157 HD2 -0.02 0.02 -0.07 -0.04 6.97 6.84 2k5iA17 HIS 157 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2k5iA17 HIS 158 H -0.23 0.17 0.02 -0.55 8.41 7.82 2k5iA17 HIS 158 HA 0.16 0.15 0.72 -0.75 4.63 4.91 2k5iA17 HIS 158 HB2 0.11 -0.04 0.10 -0.04 3.26 3.39 2k5iA17 HIS 158 HB3 0.09 0.16 -0.08 -0.04 3.20 3.33 2k5iA17 HIS 158 HD2 0.04 0.05 -0.24 -0.04 6.97 6.77 2k5iA17 HIS 158 HE1 0.04 0.02 0.02 -0.04 7.75 7.78 2k5iA17 HIS 159 H 0.18 0.20 0.01 -0.55 8.41 8.26 2k5iA17 HIS 159 HA 0.05 0.19 0.65 -0.75 4.63 4.76 2k5iA17 HIS 159 HB2 -0.06 -0.02 0.10 -0.04 3.26 3.24 2k5iA17 HIS 159 HB3 -0.01 0.02 0.16 -0.04 3.20 3.32 2k5iA17 HIS 159 HD2 -0.02 0.08 0.06 -0.04 6.97 7.04 2k5iA17 HIS 159 HE1 0.04 -0.02 -0.02 -0.04 7.75 7.70 2k5iA17 HIS 160 H 0.30 0.52 -0.52 -0.55 8.41 8.17 2k5iA17 HIS 160 HA 0.03 0.07 0.27 -0.75 4.63 4.24 2k5iA17 HIS 160 HB2 0.10 -0.03 -0.01 -0.04 3.26 3.28 2k5iA17 HIS 160 HB3 0.09 0.04 -0.02 -0.04 3.20 3.26 2k5iA17 HIS 160 HD2 0.03 -0.00 -0.01 -0.04 6.97 6.94 2k5iA17 HIS 160 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2k5iA17 HIS 161 H 0.09 0.16 -0.35 -0.55 8.41 7.77 2k5iA17 HIS 161 HA -0.02 0.09 0.62 -0.75 4.63 4.57 2k5iA17 HIS 161 HB2 0.10 0.08 -0.14 -0.04 3.26 3.26 2k5iA17 HIS 161 HB3 0.07 0.00 -0.05 -0.04 3.20 3.18 2k5iA17 HIS 161 HD2 0.04 0.05 -0.13 -0.04 6.97 6.88 2k5iA17 HIS 161 HE1 0.04 0.00 0.01 -0.04 7.75 7.76 2k5iA17 HIS 162 H -0.52 0.12 0.02 -0.55 8.41 7.48 2k5iA17 HIS 162 HA -0.17 0.23 0.68 -0.75 4.63 4.61 2k5iA17 HIS 162 HB2 -0.21 0.04 -0.03 -0.04 3.26 3.02 2k5iA17 HIS 162 HB3 -0.24 0.01 0.08 -0.04 3.20 3.00 2k5iA17 HIS 162 HD2 0.05 0.01 0.00 -0.04 6.97 6.99 2k5iA17 HIS 162 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69