============================================================================= 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 19.845 -10.914 -4.023 -99.200 -91.000 PHE 32 1.000 14.897 -1.297 -2.463 -99.200 -91.000 TYR 88 0.840 -7.710 -7.144 4.810 -99.200 -91.000 PHE 99 1.000 -13.411 8.698 1.166 -99.200 -91.000 PHE 101 1.000 -24.851 10.178 -0.738 -99.200 -91.000 TYR 121 0.840 -11.061 -3.735 -2.648 -99.200 -91.000 TYR 122 0.840 -17.415 -9.438 -4.047 -99.200 -91.000 TYR 132 0.840 -3.690 2.213 -7.714 -99.200 -91.000 TRP 139 1.040 -5.897 4.636 5.901 -99.200 -91.000 TRP6 139 1.020 -3.592 4.274 6.254 -99.200 -91.000 HIS 151 0.900 -6.034 -16.796 -1.885 -99.200 -91.000 HIS 157 0.900 0.890 -4.939 -15.265 -99.200 -91.000 HIS 158 0.900 1.531 0.989 -9.720 -99.200 -91.000 HIS 159 0.900 1.688 3.081 -16.539 -99.200 -91.000 HIS 160 0.900 -2.970 8.703 -9.508 -99.200 -91.000 HIS 161 0.900 -4.024 9.693 -16.801 -99.200 -91.000 HIS 162 0.900 0.626 15.149 -14.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5iA13 MET 1 HA -0.00 -0.01 0.20 -0.75 4.52 3.96 2k5iA13 MET 1 HB2 -0.01 -0.01 -0.09 -0.04 2.15 1.99 2k5iA13 MET 1 HB3 0.00 0.08 0.05 -0.04 2.03 2.13 2k5iA13 MET 1 HG2 0.02 -0.04 0.13 -0.04 2.63 2.69 2k5iA13 MET 1 HG3 0.01 0.08 0.13 -0.04 2.56 2.74 2k5iA13 MET 1 HE3 -0.02 -0.01 -0.21 -0.04 2.10 1.82 2k5iA13 LYS 2 H 0.00 0.18 0.07 -0.55 8.42 8.11 2k5iA13 LYS 2 HA 0.02 0.07 1.02 -0.75 4.32 4.67 2k5iA13 LYS 2 HB2 0.00 -0.02 0.06 -0.04 1.87 1.86 2k5iA13 LYS 2 HB3 0.00 0.16 0.00 -0.04 1.79 1.91 2k5iA13 LYS 2 HG2 0.01 -0.07 -0.48 -0.04 1.46 0.88 2k5iA13 LYS 2 HG3 0.00 0.04 -0.16 -0.04 1.46 1.30 2k5iA13 LYS 2 HD2 -0.01 -0.03 -0.46 -0.04 1.69 1.15 2k5iA13 LYS 2 HD3 0.00 -0.07 -0.18 -0.04 1.68 1.39 2k5iA13 LYS 2 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2k5iA13 LYS 2 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 2k5iA13 LEU 3 H 0.03 0.59 0.31 -0.55 8.37 8.75 2k5iA13 LEU 3 HA 0.01 0.06 0.03 -0.75 4.35 3.70 2k5iA13 LEU 3 HB2 0.05 -0.03 0.04 -0.04 1.64 1.66 2k5iA13 LEU 3 HB3 0.05 0.01 -0.00 -0.04 1.64 1.66 2k5iA13 LEU 3 HG 0.05 0.14 0.06 -0.04 1.64 1.86 2k5iA13 LEU 3 HD13 0.09 -0.02 -0.27 -0.04 0.93 0.69 2k5iA13 LEU 3 HD23 0.18 -0.01 -0.16 -0.04 0.89 0.86 2k5iA13 SER 4 H 0.03 0.24 -0.77 -0.55 8.46 7.41 2k5iA13 SER 4 HA 0.07 -0.02 0.27 -0.75 4.49 4.06 2k5iA13 SER 4 HB2 0.03 -0.08 -0.59 -0.04 3.95 3.27 2k5iA13 SER 4 HB3 0.07 0.09 -0.14 -0.04 3.93 3.91 2k5iA13 ARG 5 H 0.00 0.19 -0.63 -0.55 8.46 7.48 2k5iA13 ARG 5 HA -0.15 0.17 0.70 -0.75 4.34 4.31 2k5iA13 ARG 5 HB2 -0.13 -0.03 0.02 -0.04 1.90 1.72 2k5iA13 ARG 5 HB3 0.01 -0.01 -0.18 -0.04 1.80 1.58 2k5iA13 ARG 5 HG2 -0.02 0.12 -0.08 -0.04 1.67 1.64 2k5iA13 ARG 5 HG3 -0.08 -0.07 -0.36 -0.04 1.67 1.12 2k5iA13 ARG 5 HD2 -0.06 -0.02 -0.05 -0.04 3.22 3.05 2k5iA13 ARG 5 HD3 -0.11 0.14 -0.08 -0.04 3.22 3.13 2k5iA13 LEU 6 H -0.02 0.45 -0.20 -0.55 8.37 8.05 2k5iA13 LEU 6 HA -0.07 0.02 0.25 -0.75 4.35 3.80 2k5iA13 LEU 6 HB2 -0.00 -0.08 0.03 -0.04 1.64 1.55 2k5iA13 LEU 6 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 2k5iA13 LEU 6 HG -0.00 0.12 -0.14 -0.04 1.64 1.57 2k5iA13 LEU 6 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2k5iA13 LEU 6 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 2k5iA13 VAL 7 H -0.08 0.07 0.11 -0.55 8.24 7.79 2k5iA13 VAL 7 HA -0.06 0.13 0.34 -0.75 4.13 3.78 2k5iA13 VAL 7 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 2k5iA13 VAL 7 HG13 0.00 0.04 -0.11 -0.04 0.97 0.87 2k5iA13 VAL 7 HG23 -0.24 0.01 0.04 -0.04 0.95 0.72 2k5iA13 PRO 8 HA 0.02 0.04 0.20 -0.51 4.44 4.19 2k5iA13 PRO 8 HB2 0.02 0.12 -0.10 -0.04 2.28 2.28 2k5iA13 PRO 8 HB3 0.01 -0.10 -0.37 -0.04 2.02 1.52 2k5iA13 PRO 8 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2k5iA13 PRO 8 HG3 -0.00 -0.04 -0.00 -0.04 2.03 1.95 2k5iA13 PRO 8 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2k5iA13 PRO 8 HD3 -0.02 0.21 0.09 -0.04 3.65 3.88 2k5iA13 GLY 9 H 0.03 0.62 0.27 -0.55 8.43 8.80 2k5iA13 GLY 9 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 2k5iA13 GLY 9 HA3 0.05 0.14 0.81 -0.51 4.01 4.50 2k5iA13 VAL 10 H 0.06 0.44 -0.09 -0.55 8.24 8.10 2k5iA13 VAL 10 HA 0.12 0.16 0.77 -0.75 4.13 4.43 2k5iA13 VAL 10 HB 0.06 0.05 0.15 -0.04 2.12 2.33 2k5iA13 VAL 10 HG13 0.13 -0.01 -0.07 -0.04 0.97 0.98 2k5iA13 VAL 10 HG23 0.25 0.00 -0.11 -0.04 0.95 1.05 2k5iA13 PRO 11 HA 0.02 0.06 0.56 -0.51 4.44 4.58 2k5iA13 PRO 11 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 2k5iA13 PRO 11 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 2k5iA13 PRO 11 HG2 0.05 -0.16 0.09 -0.04 2.03 1.96 2k5iA13 PRO 11 HG3 0.03 0.10 0.06 -0.04 2.03 2.17 2k5iA13 PRO 11 HD2 0.09 0.02 0.30 -0.04 3.68 4.05 2k5iA13 PRO 11 HD3 0.05 0.33 0.28 -0.04 3.65 4.27 2k5iA13 ALA 12 H 0.02 0.53 0.39 -0.55 8.40 8.79 2k5iA13 ALA 12 HA 0.03 0.19 1.05 -0.75 4.34 4.86 2k5iA13 ALA 12 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 2k5iA13 ARG 13 H 0.02 0.26 0.33 -0.55 8.46 8.52 2k5iA13 ARG 13 HA 0.01 0.15 0.91 -0.75 4.34 4.65 2k5iA13 ARG 13 HB2 0.01 -0.00 -0.21 -0.04 1.90 1.66 2k5iA13 ARG 13 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.73 2k5iA13 ARG 13 HG2 0.01 0.05 -0.29 -0.04 1.67 1.40 2k5iA13 ARG 13 HG3 0.00 -0.00 -0.45 -0.04 1.67 1.18 2k5iA13 ARG 13 HD2 0.01 -0.04 -0.11 -0.04 3.22 3.03 2k5iA13 ARG 13 HD3 0.01 -0.02 -0.12 -0.04 3.22 3.05 2k5iA13 ILE 14 H 0.01 0.65 0.23 -0.55 8.25 8.59 2k5iA13 ILE 14 HA 0.05 0.05 0.42 -0.75 4.18 3.94 2k5iA13 ILE 14 HB 0.03 -0.01 0.16 -0.04 1.89 2.03 2k5iA13 ILE 14 HG12 -0.00 0.10 0.01 -0.04 1.49 1.56 2k5iA13 ILE 14 HG13 0.00 0.00 -0.03 -0.04 1.21 1.14 2k5iA13 ILE 14 HG23 0.08 -0.02 -0.47 -0.04 0.93 0.48 2k5iA13 ILE 14 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.79 2k5iA13 LYS 15 H 0.04 0.64 0.48 -0.55 8.42 9.02 2k5iA13 LYS 15 HA 0.03 0.13 0.84 -0.75 4.32 4.56 2k5iA13 LYS 15 HB2 0.03 0.03 -0.01 -0.04 1.87 1.88 2k5iA13 LYS 15 HB3 0.02 -0.03 -0.05 -0.04 1.79 1.69 2k5iA13 LYS 15 HG2 0.02 -0.01 -0.16 -0.04 1.46 1.28 2k5iA13 LYS 15 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.31 2k5iA13 LYS 15 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.55 2k5iA13 LYS 15 HD3 0.02 -0.04 -0.15 -0.04 1.68 1.47 2k5iA13 LYS 15 HE2 0.02 0.27 -0.29 -0.04 2.99 2.94 2k5iA13 LYS 15 HE3 0.02 -0.05 -0.13 -0.04 2.99 2.79 2k5iA13 ARG 16 H 0.04 0.37 0.26 -0.55 8.46 8.57 2k5iA13 ARG 16 HA 0.04 0.16 0.80 -0.75 4.34 4.59 2k5iA13 ARG 16 HB2 0.03 0.02 -0.05 -0.04 1.90 1.86 2k5iA13 ARG 16 HB3 0.03 0.10 -0.17 -0.04 1.80 1.72 2k5iA13 ARG 16 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.56 2k5iA13 ARG 16 HG3 0.02 -0.08 -0.07 -0.04 1.67 1.51 2k5iA13 ARG 16 HD2 0.02 0.03 -0.09 -0.04 3.22 3.13 2k5iA13 ARG 16 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2k5iA13 LEU 17 H 0.05 0.22 0.14 -0.55 8.37 8.23 2k5iA13 LEU 17 HA 0.04 0.16 1.11 -0.75 4.35 4.90 2k5iA13 LEU 17 HB2 0.12 0.02 0.20 -0.04 1.64 1.94 2k5iA13 LEU 17 HB3 0.10 -0.01 0.08 -0.04 1.64 1.76 2k5iA13 LEU 17 HG 0.05 -0.01 -0.06 -0.04 1.64 1.58 2k5iA13 LEU 17 HD13 0.08 -0.04 -0.28 -0.04 0.93 0.64 2k5iA13 LEU 17 HD23 0.02 0.06 0.02 -0.04 0.89 0.95 2k5iA13 GLU 18 H 0.02 0.69 0.32 -0.55 8.60 9.08 2k5iA13 GLU 18 HA 0.01 0.06 0.42 -0.75 4.29 4.03 2k5iA13 GLU 18 HB2 -0.00 0.00 0.17 -0.04 2.09 2.22 2k5iA13 GLU 18 HB3 0.00 -0.04 0.11 -0.04 1.99 2.02 2k5iA13 GLU 18 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.18 2k5iA13 GLU 18 HG3 0.00 0.03 -0.06 -0.04 2.34 2.28 2k5iA13 VAL 19 H 0.03 0.09 -0.22 -0.55 8.24 7.59 2k5iA13 VAL 19 HA 0.01 0.10 0.54 -0.75 4.13 4.03 2k5iA13 VAL 19 HB -0.01 0.04 0.03 -0.04 2.12 2.14 2k5iA13 VAL 19 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 2k5iA13 VAL 19 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.79 2k5iA13 SER 20 H 0.00 0.20 0.22 -0.55 8.46 8.34 2k5iA13 SER 20 HA -0.03 0.18 0.75 -0.75 4.49 4.64 2k5iA13 SER 20 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 2k5iA13 SER 20 HB3 -0.05 -0.05 0.11 -0.04 3.93 3.91 2k5iA13 GLY 21 H -0.02 0.22 0.15 -0.55 8.43 8.23 2k5iA13 GLY 21 HA2 0.00 0.10 0.32 -0.51 4.01 3.93 2k5iA13 GLY 21 HA3 0.01 0.16 0.92 -0.51 4.01 4.59 2k5iA13 GLU 22 H 0.01 0.22 0.17 -0.55 8.60 8.45 2k5iA13 GLU 22 HA 0.03 0.13 0.38 -0.75 4.29 4.07 2k5iA13 GLU 22 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 2k5iA13 GLU 22 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 2k5iA13 GLU 22 HG2 0.01 0.06 0.05 -0.04 2.34 2.41 2k5iA13 GLU 22 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 2k5iA13 LEU 23 H 0.02 0.15 -0.11 -0.55 8.37 7.88 2k5iA13 LEU 23 HA -0.01 0.06 0.22 -0.75 4.35 3.87 2k5iA13 LEU 23 HB2 -0.01 0.02 0.05 -0.04 1.64 1.65 2k5iA13 LEU 23 HB3 0.01 0.06 -0.10 -0.04 1.64 1.56 2k5iA13 LEU 23 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 2k5iA13 LEU 23 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2k5iA13 LEU 23 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.77 2k5iA13 HIS 24 H 0.11 0.13 -0.77 -0.55 8.41 7.33 2k5iA13 HIS 24 HA -0.00 0.08 0.26 -0.75 4.63 4.21 2k5iA13 HIS 24 HB2 -0.00 0.00 -0.05 -0.04 3.26 3.17 2k5iA13 HIS 24 HB3 0.00 0.09 0.05 -0.04 3.20 3.30 2k5iA13 HIS 24 HD2 0.01 0.11 0.06 -0.04 6.97 7.10 2k5iA13 HIS 24 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 2k5iA13 GLU 25 H 0.09 0.33 -0.10 -0.55 8.60 8.37 2k5iA13 GLU 25 HA 0.00 0.09 0.44 -0.75 4.29 4.07 2k5iA13 GLU 25 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2k5iA13 GLU 25 HB3 0.08 0.00 0.09 -0.04 1.99 2.12 2k5iA13 GLU 25 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 2k5iA13 GLU 25 HG3 0.04 0.34 0.19 -0.04 2.34 2.88 2k5iA13 LYS 26 H 0.00 0.23 -0.36 -0.55 8.42 7.75 2k5iA13 LYS 26 HA 0.01 0.10 0.60 -0.75 4.32 4.28 2k5iA13 LYS 26 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 2k5iA13 LYS 26 HB3 -0.02 0.12 0.14 -0.04 1.79 2.00 2k5iA13 LYS 26 HG2 0.01 0.01 -0.24 -0.04 1.46 1.20 2k5iA13 LYS 26 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2k5iA13 LYS 26 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2k5iA13 LYS 26 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2k5iA13 LYS 26 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2k5iA13 LYS 26 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2k5iA13 LEU 27 H -0.05 0.63 0.01 -0.55 8.37 8.42 2k5iA13 LEU 27 HA 0.09 -0.01 0.39 -0.75 4.35 4.07 2k5iA13 LEU 27 HB2 -0.12 0.13 0.20 -0.04 1.64 1.80 2k5iA13 LEU 27 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 2k5iA13 LEU 27 HG -0.11 0.22 0.02 -0.04 1.64 1.73 2k5iA13 LEU 27 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 2k5iA13 LEU 27 HD23 -0.53 -0.03 -0.06 -0.04 0.89 0.22 2k5iA13 VAL 28 H -0.13 0.57 -0.03 -0.55 8.24 8.11 2k5iA13 VAL 28 HA -0.01 0.06 0.14 -0.75 4.13 3.56 2k5iA13 VAL 28 HB -0.04 -0.01 -0.02 -0.04 2.12 2.00 2k5iA13 VAL 28 HG13 -0.30 0.05 0.04 -0.04 0.97 0.72 2k5iA13 VAL 28 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.85 2k5iA13 GLY 29 H 0.00 0.19 -0.63 -0.55 8.43 7.44 2k5iA13 GLY 29 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 2k5iA13 GLY 29 HA3 0.02 0.06 0.29 -0.51 4.01 3.86 2k5iA13 MET 30 H 0.09 0.43 -0.13 -0.55 8.47 8.31 2k5iA13 MET 30 HA 0.03 0.07 0.54 -0.75 4.52 4.40 2k5iA13 MET 30 HB2 0.35 0.01 0.11 -0.04 2.15 2.57 2k5iA13 MET 30 HB3 0.15 -0.07 0.06 -0.04 2.03 2.12 2k5iA13 MET 30 HG2 0.07 -0.03 0.00 -0.04 2.63 2.64 2k5iA13 MET 30 HG3 0.09 0.23 0.06 -0.04 2.56 2.89 2k5iA13 MET 30 HE3 0.11 -0.02 -0.17 -0.04 2.10 1.98 2k5iA13 GLY 31 H 0.05 0.34 -0.29 -0.55 8.43 7.98 2k5iA13 GLY 31 HA2 -0.05 0.08 0.15 -0.51 4.01 3.67 2k5iA13 GLY 31 HA3 -0.15 0.16 0.82 -0.51 4.01 4.34 2k5iA13 PHE 32 H 0.17 0.47 -0.03 -0.55 8.34 8.39 2k5iA13 PHE 32 HA -0.02 0.09 0.42 -0.75 4.62 4.36 2k5iA13 PHE 32 HB2 -0.05 -0.12 0.01 -0.04 3.15 2.95 2k5iA13 PHE 32 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.95 2k5iA13 PHE 32 HD2 -0.02 0.07 -0.04 -0.04 7.28 7.25 2k5iA13 PHE 32 HE2 -0.00 -0.00 -0.13 -0.04 7.38 7.20 2k5iA13 PHE 32 HZ 0.00 0.00 -0.14 -0.04 7.32 7.14 2k5iA13 VAL 33 H -0.01 0.53 0.19 -0.55 8.24 8.40 2k5iA13 VAL 33 HA 0.04 0.16 0.74 -0.75 4.13 4.31 2k5iA13 VAL 33 HB 0.02 0.05 -0.03 -0.04 2.12 2.12 2k5iA13 VAL 33 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.65 2k5iA13 VAL 33 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2k5iA13 PRO 34 HA 0.03 0.09 0.11 -0.51 4.44 4.16 2k5iA13 PRO 34 HB2 0.03 0.04 0.06 -0.04 2.28 2.37 2k5iA13 PRO 34 HB3 0.04 0.17 -0.04 -0.04 2.02 2.15 2k5iA13 PRO 34 HG2 0.03 0.01 0.13 -0.04 2.03 2.17 2k5iA13 PRO 34 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 2k5iA13 PRO 34 HD2 0.04 0.07 0.17 -0.04 3.68 3.92 2k5iA13 PRO 34 HD3 0.06 0.09 0.08 -0.04 3.65 3.83 2k5iA13 GLY 35 H 0.02 0.53 0.36 -0.55 8.43 8.79 2k5iA13 GLY 35 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2k5iA13 GLY 35 HA3 0.01 0.16 0.89 -0.51 4.01 4.56 2k5iA13 GLU 36 H -0.00 0.35 0.16 -0.55 8.60 8.56 2k5iA13 GLU 36 HA -0.02 0.10 0.80 -0.75 4.29 4.42 2k5iA13 GLU 36 HB2 -0.04 0.05 0.18 -0.04 2.09 2.23 2k5iA13 GLU 36 HB3 -0.05 0.00 0.11 -0.04 1.99 2.01 2k5iA13 GLU 36 HG2 -0.02 0.01 -0.12 -0.04 2.34 2.17 2k5iA13 GLU 36 HG3 -0.04 0.06 0.03 -0.04 2.34 2.35 2k5iA13 GLU 37 H -0.02 0.11 0.25 -0.55 8.60 8.39 2k5iA13 GLU 37 HA -0.01 0.17 0.85 -0.75 4.29 4.55 2k5iA13 GLU 37 HB2 -0.02 -0.06 0.22 -0.04 2.09 2.19 2k5iA13 GLU 37 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2k5iA13 GLU 37 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 2k5iA13 GLU 37 HG3 0.00 0.07 0.06 -0.04 2.34 2.43 2k5iA13 ILE 38 H -0.01 0.77 0.32 -0.55 8.25 8.78 2k5iA13 ILE 38 HA -0.05 0.38 0.85 -0.75 4.18 4.61 2k5iA13 ILE 38 HB -0.09 0.06 -0.26 -0.04 1.89 1.56 2k5iA13 ILE 38 HG12 0.00 -0.04 -0.44 -0.04 1.49 0.98 2k5iA13 ILE 38 HG13 -0.09 0.04 -0.33 -0.04 1.21 0.79 2k5iA13 ILE 38 HG23 0.02 -0.03 -0.20 -0.04 0.93 0.68 2k5iA13 ILE 38 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.60 2k5iA13 GLU 39 H -0.02 0.49 0.21 -0.55 8.60 8.74 2k5iA13 GLU 39 HA 0.02 0.24 0.95 -0.75 4.29 4.74 2k5iA13 GLU 39 HB2 0.02 0.10 -0.20 -0.04 2.09 1.97 2k5iA13 GLU 39 HB3 0.01 -0.06 -0.09 -0.04 1.99 1.80 2k5iA13 GLU 39 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 2k5iA13 GLU 39 HG3 0.00 -0.11 -0.01 -0.04 2.34 2.18 2k5iA13 ILE 40 H 0.02 0.31 0.09 -0.55 8.25 8.12 2k5iA13 ILE 40 HA 0.03 0.08 0.62 -0.75 4.18 4.15 2k5iA13 ILE 40 HB 0.02 0.02 -0.29 -0.04 1.89 1.60 2k5iA13 ILE 40 HG12 0.02 -0.07 -0.12 -0.04 1.49 1.29 2k5iA13 ILE 40 HG13 0.01 0.22 -0.20 -0.04 1.21 1.20 2k5iA13 ILE 40 HG23 0.02 0.04 -0.23 -0.04 0.93 0.72 2k5iA13 ILE 40 HD13 0.05 -0.03 -0.22 -0.04 0.88 0.65 2k5iA13 VAL 41 H 0.02 0.68 0.39 -0.55 8.24 8.79 2k5iA13 VAL 41 HA 0.01 0.13 0.73 -0.75 4.13 4.25 2k5iA13 VAL 41 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 2k5iA13 VAL 41 HG13 0.01 -0.00 -0.11 -0.04 0.97 0.83 2k5iA13 VAL 41 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.78 2k5iA13 GLN 42 H 0.02 0.27 0.25 -0.55 8.47 8.47 2k5iA13 GLN 42 HA 0.02 0.17 0.68 -0.75 4.36 4.48 2k5iA13 GLN 42 HB2 0.02 0.05 0.02 -0.04 2.15 2.20 2k5iA13 GLN 42 HB3 0.02 0.10 -0.24 -0.04 2.02 1.86 2k5iA13 GLN 42 HG2 0.02 -0.10 -0.07 -0.04 2.40 2.21 2k5iA13 GLN 42 HG3 0.02 -0.02 -0.26 -0.04 2.39 2.09 2k5iA13 GLN 42 HE21 0.02 -0.04 -0.14 -0.04 6.97 6.76 2k5iA13 GLN 42 HE22 0.01 0.01 -0.09 -0.04 7.69 7.58 2k5iA13 VAL 43 H 0.03 0.21 0.15 -0.55 8.24 8.08 2k5iA13 VAL 43 HA 0.04 0.13 1.04 -0.75 4.13 4.58 2k5iA13 VAL 43 HB 0.02 -0.02 0.03 -0.04 2.12 2.11 2k5iA13 VAL 43 HG13 0.06 0.06 -0.12 -0.04 0.97 0.92 2k5iA13 VAL 43 HG23 -0.00 0.00 -0.14 -0.04 0.95 0.77 2k5iA13 ALA 44 H 0.06 0.62 0.17 -0.55 8.40 8.70 2k5iA13 ALA 44 HA 0.04 0.10 0.45 -0.75 4.34 4.18 2k5iA13 ALA 44 HB3 0.05 -0.01 -0.18 -0.04 1.41 1.23 2k5iA13 PRO 45 HA 0.15 0.10 0.21 -0.51 4.44 4.38 2k5iA13 PRO 45 HB2 0.01 0.02 0.18 -0.04 2.28 2.45 2k5iA13 PRO 45 HB3 -0.07 0.03 0.14 -0.04 2.02 2.08 2k5iA13 PRO 45 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 2k5iA13 PRO 45 HG3 -0.10 0.04 0.08 -0.04 2.03 2.01 2k5iA13 PRO 45 HD2 0.02 0.09 0.17 -0.04 3.68 3.91 2k5iA13 PRO 45 HD3 0.00 0.16 0.20 -0.04 3.65 3.98 2k5iA13 LEU 46 H 0.10 0.10 -0.91 -0.55 8.37 7.10 2k5iA13 LEU 46 HA 0.05 0.25 0.91 -0.75 4.35 4.80 2k5iA13 LEU 46 HB2 0.09 0.18 0.12 -0.04 1.64 1.99 2k5iA13 LEU 46 HB3 0.07 -0.04 0.18 -0.04 1.64 1.80 2k5iA13 LEU 46 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 2k5iA13 LEU 46 HD13 0.03 -0.04 -0.16 -0.04 0.93 0.73 2k5iA13 LEU 46 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.85 2k5iA13 GLY 47 H 0.15 0.58 0.15 -0.55 8.43 8.76 2k5iA13 GLY 47 HA2 0.17 0.05 0.35 -0.51 4.01 4.07 2k5iA13 GLY 47 HA3 0.22 0.03 0.88 -0.51 4.01 4.62 2k5iA13 ASP 48 H 0.14 0.09 -0.21 -0.55 8.40 7.87 2k5iA13 ASP 48 HA 0.10 0.09 0.38 -0.75 4.63 4.45 2k5iA13 ASP 48 HB2 0.04 -0.25 0.16 -0.04 2.71 2.62 2k5iA13 ASP 48 HB3 0.04 0.25 0.00 -0.04 2.70 2.95 2k5iA13 PRO 49 HA 0.05 -0.03 0.42 -0.51 4.44 4.38 2k5iA13 PRO 49 HB2 0.04 0.08 -0.18 -0.04 2.28 2.17 2k5iA13 PRO 49 HB3 0.03 -0.06 -0.25 -0.04 2.02 1.69 2k5iA13 PRO 49 HG2 0.03 0.07 -0.04 -0.04 2.03 2.05 2k5iA13 PRO 49 HG3 0.03 -0.03 -0.01 -0.04 2.03 1.98 2k5iA13 PRO 49 HD2 0.04 0.06 0.19 -0.04 3.68 3.93 2k5iA13 PRO 49 HD3 0.04 0.17 0.36 -0.04 3.65 4.18 2k5iA13 ILE 50 H 0.05 0.73 0.35 -0.55 8.25 8.83 2k5iA13 ILE 50 HA 0.05 0.13 1.07 -0.75 4.18 4.68 2k5iA13 ILE 50 HB 0.05 0.07 0.01 -0.04 1.89 1.97 2k5iA13 ILE 50 HG12 0.07 -0.06 0.06 -0.04 1.49 1.52 2k5iA13 ILE 50 HG13 0.06 0.08 -0.09 -0.04 1.21 1.22 2k5iA13 ILE 50 HG23 0.06 0.00 -0.09 -0.04 0.93 0.86 2k5iA13 ILE 50 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 2k5iA13 VAL 51 H 0.04 0.66 0.34 -0.55 8.24 8.73 2k5iA13 VAL 51 HA 0.05 0.27 1.01 -0.75 4.13 4.71 2k5iA13 VAL 51 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 2k5iA13 VAL 51 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 2k5iA13 VAL 51 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 2k5iA13 CYS 52 H 0.05 0.63 0.33 -0.55 8.50 8.97 2k5iA13 CYS 52 HA 0.02 0.12 1.01 -0.75 4.58 4.98 2k5iA13 CYS 52 HB2 0.02 0.02 -0.26 -0.04 2.97 2.71 2k5iA13 CYS 52 HB3 0.08 0.02 -0.31 -0.04 2.97 2.71 2k5iA13 LYS 53 H -0.01 0.82 0.26 -0.55 8.42 8.95 2k5iA13 LYS 53 HA -0.03 0.22 0.67 -0.75 4.32 4.43 2k5iA13 LYS 53 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 2k5iA13 LYS 53 HB3 -0.02 0.05 -0.16 -0.04 1.79 1.61 2k5iA13 LYS 53 HG2 -0.01 -0.03 -0.19 -0.04 1.46 1.19 2k5iA13 LYS 53 HG3 -0.00 -0.09 -0.16 -0.04 1.46 1.17 2k5iA13 LYS 53 HD2 -0.00 -0.02 -0.09 -0.04 1.69 1.53 2k5iA13 LYS 53 HD3 0.00 0.05 -0.10 -0.04 1.68 1.59 2k5iA13 LYS 53 HE2 -0.01 0.03 -0.08 -0.04 2.99 2.89 2k5iA13 LYS 53 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 2k5iA13 ILE 54 H -0.09 0.63 0.26 -0.55 8.25 8.50 2k5iA13 ILE 54 HA -0.12 0.24 0.99 -0.75 4.18 4.53 2k5iA13 ILE 54 HB -0.18 0.07 0.22 -0.04 1.89 1.95 2k5iA13 ILE 54 HG12 -0.40 -0.01 -0.16 -0.04 1.49 0.88 2k5iA13 ILE 54 HG13 -0.32 -0.03 -0.15 -0.04 1.21 0.67 2k5iA13 ILE 54 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.62 2k5iA13 ILE 54 HD13 -1.21 0.02 -0.32 -0.04 0.88 -0.67 2k5iA13 GLY 55 H -0.06 0.50 0.15 -0.55 8.43 8.48 2k5iA13 GLY 55 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 2k5iA13 GLY 55 HA3 -0.04 0.04 0.56 -0.51 4.01 4.06 2k5iA13 ASN 56 H -0.04 0.33 0.23 -0.55 8.53 8.50 2k5iA13 ASN 56 HA -0.02 0.12 0.54 -0.75 4.76 4.64 2k5iA13 ASN 56 HB2 -0.02 -0.01 0.07 -0.04 2.88 2.88 2k5iA13 ASN 56 HB3 -0.01 -0.03 0.19 -0.04 2.79 2.90 2k5iA13 ASN 56 HD21 -0.02 -0.08 -0.28 -0.04 7.03 6.62 2k5iA13 ASN 56 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57 2k5iA13 ARG 57 H -0.04 0.30 -0.09 -0.55 8.46 8.07 2k5iA13 ARG 57 HA -0.02 0.05 0.44 -0.75 4.34 4.06 2k5iA13 ARG 57 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 2k5iA13 ARG 57 HB3 -0.02 0.10 0.04 -0.04 1.80 1.88 2k5iA13 ARG 57 HG2 -0.05 0.13 0.11 -0.04 1.67 1.82 2k5iA13 ARG 57 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.57 2k5iA13 ARG 57 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 2k5iA13 ARG 57 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.10 2k5iA13 ASN 58 H -0.01 0.15 0.09 -0.55 8.53 8.21 2k5iA13 ASN 58 HA -0.01 0.27 0.65 -0.75 4.76 4.91 2k5iA13 ASN 58 HB2 0.00 -0.01 0.12 -0.04 2.88 2.96 2k5iA13 ASN 58 HB3 0.01 -0.02 -0.11 -0.04 2.79 2.63 2k5iA13 ASN 58 HD21 0.01 -0.02 -0.11 -0.04 7.03 6.87 2k5iA13 ASN 58 HD22 0.00 0.03 -0.10 -0.04 7.74 7.64 2k5iA13 ILE 59 H 0.00 0.77 0.43 -0.55 8.25 8.89 2k5iA13 ILE 59 HA 0.04 0.13 0.86 -0.75 4.18 4.45 2k5iA13 ILE 59 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 2k5iA13 ILE 59 HG12 -0.05 0.06 -0.07 -0.04 1.49 1.39 2k5iA13 ILE 59 HG13 -0.04 0.10 -0.00 -0.04 1.21 1.22 2k5iA13 ILE 59 HG23 0.19 -0.01 -0.15 -0.04 0.93 0.91 2k5iA13 ILE 59 HD13 0.01 0.02 -0.10 -0.04 0.88 0.78 2k5iA13 THR 60 H 0.05 0.18 0.14 -0.55 8.28 8.11 2k5iA13 THR 60 HA 0.05 0.10 0.72 -0.75 4.39 4.51 2k5iA13 THR 60 HB 0.03 -0.01 0.16 -0.04 4.32 4.47 2k5iA13 THR 60 HG23 0.03 -0.01 -0.19 -0.04 1.22 1.01 2k5iA13 LEU 61 H 0.07 0.68 0.30 -0.55 8.37 8.88 2k5iA13 LEU 61 HA 0.02 0.10 0.88 -0.75 4.35 4.60 2k5iA13 LEU 61 HB2 0.20 0.03 -0.16 -0.04 1.64 1.68 2k5iA13 LEU 61 HB3 0.09 0.08 0.09 -0.04 1.64 1.86 2k5iA13 LEU 61 HG -0.17 0.03 -0.10 -0.04 1.64 1.35 2k5iA13 LEU 61 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.66 2k5iA13 LEU 61 HD23 -0.19 -0.02 -0.04 -0.04 0.89 0.60 2k5iA13 ARG 62 H -0.02 0.14 0.18 -0.55 8.46 8.20 2k5iA13 ARG 62 HA 0.02 0.08 0.55 -0.75 4.34 4.24 2k5iA13 ARG 62 HB2 -0.02 -0.09 0.08 -0.04 1.90 1.83 2k5iA13 ARG 62 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.86 2k5iA13 ARG 62 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 2k5iA13 ARG 62 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 2k5iA13 ARG 62 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2k5iA13 ARG 62 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 2k5iA13 LYS 63 H -0.00 0.17 0.22 -0.55 8.42 8.25 2k5iA13 LYS 63 HA 0.01 0.19 0.47 -0.75 4.32 4.24 2k5iA13 LYS 63 HB2 -0.07 0.08 0.19 -0.04 1.87 2.02 2k5iA13 LYS 63 HB3 -0.11 -0.07 0.12 -0.04 1.79 1.69 2k5iA13 LYS 63 HG2 -0.14 -0.05 -0.03 -0.04 1.46 1.20 2k5iA13 LYS 63 HG3 -0.24 0.20 0.09 -0.04 1.46 1.47 2k5iA13 LYS 63 HD2 -0.74 0.08 0.06 -0.04 1.69 1.04 2k5iA13 LYS 63 HD3 -0.52 0.02 0.03 -0.04 1.68 1.17 2k5iA13 LYS 63 HE2 -0.16 -0.05 -0.01 -0.04 2.99 2.72 2k5iA13 LYS 63 HE3 -0.14 -0.10 -0.09 -0.04 2.99 2.62 2k5iA13 ARG 64 H -0.04 0.07 -0.03 -0.55 8.46 7.92 2k5iA13 ARG 64 HA -0.06 0.16 0.33 -0.75 4.34 4.02 2k5iA13 ARG 64 HB2 -0.02 0.07 0.03 -0.04 1.90 1.93 2k5iA13 ARG 64 HB3 -0.02 0.04 0.08 -0.04 1.80 1.85 2k5iA13 ARG 64 HG2 -0.01 0.06 -0.00 -0.04 1.67 1.68 2k5iA13 ARG 64 HG3 -0.02 -0.21 -0.00 -0.04 1.67 1.40 2k5iA13 ARG 64 HD2 -0.02 -0.00 -0.08 -0.04 3.22 3.07 2k5iA13 ARG 64 HD3 -0.04 0.06 -0.49 -0.04 3.22 2.72 2k5iA13 GLU 65 H -0.05 -0.02 -0.57 -0.55 8.60 7.42 2k5iA13 GLU 65 HA -0.08 0.13 0.56 -0.75 4.29 4.15 2k5iA13 GLU 65 HB2 -0.10 0.05 0.10 -0.04 2.09 2.10 2k5iA13 GLU 65 HB3 -0.18 0.06 -0.02 -0.04 1.99 1.81 2k5iA13 GLU 65 HG2 -0.07 0.04 -0.03 -0.04 2.34 2.24 2k5iA13 GLU 65 HG3 -0.05 -0.11 -0.02 -0.04 2.34 2.12 2k5iA13 ALA 66 H -0.06 0.56 0.01 -0.55 8.40 8.37 2k5iA13 ALA 66 HA -0.08 0.02 0.32 -0.75 4.34 3.84 2k5iA13 ALA 66 HB3 0.01 0.02 -0.04 -0.04 1.41 1.35 2k5iA13 ASP 67 H -0.04 0.38 -0.60 -0.55 8.40 7.58 2k5iA13 ASP 67 HA -0.02 0.02 0.40 -0.75 4.63 4.27 2k5iA13 ASP 67 HB2 -0.07 0.15 0.06 -0.04 2.71 2.80 2k5iA13 ASP 67 HB3 -0.06 0.11 -0.02 -0.04 2.70 2.69 2k5iA13 LEU 68 H -0.05 0.42 -0.65 -0.55 8.37 7.54 2k5iA13 LEU 68 HA -0.02 0.19 0.83 -0.75 4.35 4.59 2k5iA13 LEU 68 HB2 -0.04 0.12 0.07 -0.04 1.64 1.74 2k5iA13 LEU 68 HB3 -0.02 -0.18 0.11 -0.04 1.64 1.51 2k5iA13 LEU 68 HG -0.04 0.08 -0.27 -0.04 1.64 1.38 2k5iA13 LEU 68 HD13 -0.02 -0.04 -0.02 -0.04 0.93 0.81 2k5iA13 LEU 68 HD23 -0.02 0.05 -0.09 -0.04 0.89 0.80 2k5iA13 ILE 69 H -0.02 0.41 -0.08 -0.55 8.25 8.01 2k5iA13 ILE 69 HA 0.01 0.17 1.08 -0.75 4.18 4.69 2k5iA13 ILE 69 HB -0.02 -0.05 0.10 -0.04 1.89 1.88 2k5iA13 ILE 69 HG12 -0.13 -0.01 -0.10 -0.04 1.49 1.21 2k5iA13 ILE 69 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.15 2k5iA13 ILE 69 HG23 0.13 0.01 -0.21 -0.04 0.93 0.81 2k5iA13 ILE 69 HD13 -0.17 -0.09 -0.33 -0.04 0.88 0.25 2k5iA13 GLU 70 H 0.03 0.65 0.32 -0.55 8.60 9.06 2k5iA13 GLU 70 HA 0.02 0.11 0.97 -0.75 4.29 4.64 2k5iA13 GLU 70 HB2 0.02 -0.02 -0.10 -0.04 2.09 1.94 2k5iA13 GLU 70 HB3 0.02 -0.09 0.12 -0.04 1.99 2.00 2k5iA13 GLU 70 HG2 0.02 -0.12 -0.22 -0.04 2.34 1.98 2k5iA13 GLU 70 HG3 0.02 0.47 0.01 -0.04 2.34 2.80 2k5iA13 VAL 71 H 0.02 0.76 0.42 -0.55 8.24 8.89 2k5iA13 VAL 71 HA 0.03 0.15 0.95 -0.75 4.13 4.51 2k5iA13 VAL 71 HB 0.03 -0.13 0.08 -0.04 2.12 2.07 2k5iA13 VAL 71 HG13 0.06 -0.04 -0.37 -0.04 0.97 0.58 2k5iA13 VAL 71 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 2k5iA13 GLU 72 H 0.02 0.23 0.32 -0.55 8.60 8.63 2k5iA13 GLU 72 HA 0.02 0.20 0.63 -0.75 4.29 4.40 2k5iA13 GLU 72 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2k5iA13 GLU 72 HB3 0.02 0.08 -0.03 -0.04 1.99 2.02 2k5iA13 GLU 72 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 2k5iA13 GLU 72 HG3 0.02 -0.06 -0.20 -0.04 2.34 2.06 2k5iA13 VAL 73 H 0.03 0.18 0.09 -0.55 8.24 7.99 2k5iA13 VAL 73 HA 0.04 0.17 0.65 -0.75 4.13 4.23 2k5iA13 VAL 73 HB 0.07 0.00 0.00 -0.04 2.12 2.15 2k5iA13 VAL 73 HG13 0.13 0.04 -0.04 -0.04 0.97 1.06 2k5iA13 VAL 73 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 2k5iA13 VAL 74 H 0.05 0.75 0.40 -0.55 8.24 8.88 2k5iA13 VAL 74 HA 0.03 0.14 0.62 -0.75 4.13 4.17 2k5iA13 VAL 74 HB 0.03 0.02 -0.07 -0.04 2.12 2.06 2k5iA13 VAL 74 HG13 0.02 -0.01 -0.00 -0.04 0.97 0.94 2k5iA13 VAL 74 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 2k5iA13 GLY 75 H 0.08 0.16 0.00 -0.55 8.43 8.12 2k5iA13 GLY 75 HA2 0.04 0.06 0.36 -0.51 4.01 3.96 2k5iA13 GLY 75 HA3 0.10 0.03 0.34 -0.51 4.01 3.97 2k5iA13 GLY 76 H 0.08 0.12 -0.68 -0.55 8.43 7.41 2k5iA13 GLY 76 HA2 0.05 0.03 0.28 -0.51 4.01 3.85 2k5iA13 GLY 76 HA3 0.04 0.16 0.84 -0.51 4.01 4.54 2k5iA13 GLU 77 H 0.17 0.17 -0.17 -0.55 8.60 8.23 2k5iA13 GLU 77 HA 0.14 0.19 0.82 -0.75 4.29 4.68 2k5iA13 GLU 77 HB2 0.21 0.27 0.04 -0.04 2.09 2.57 2k5iA13 GLU 77 HB3 0.14 -0.01 -0.14 -0.04 1.99 1.93 2k5iA13 GLU 77 HG2 0.63 0.00 -0.34 -0.04 2.34 2.59 2k5iA13 GLU 77 HG3 0.24 -0.04 -0.24 -0.04 2.34 2.26 2k5iA13 LEU 78 H 0.16 0.60 0.26 -0.55 8.37 8.85 2k5iA13 LEU 78 HA -0.12 0.18 0.88 -0.75 4.35 4.54 2k5iA13 LEU 78 HB2 -0.12 0.05 -0.02 -0.04 1.64 1.50 2k5iA13 LEU 78 HB3 0.02 -0.02 -0.23 -0.04 1.64 1.37 2k5iA13 LEU 78 HG -0.06 -0.01 -0.24 -0.04 1.64 1.28 2k5iA13 LEU 78 HD13 0.05 -0.00 -0.23 -0.04 0.93 0.71 2k5iA13 LEU 78 HD23 0.20 0.03 0.01 -0.04 0.89 1.09 2k5iA13 PRO 79 HA -0.52 0.28 0.65 -0.51 4.44 4.34 2k5iA13 PRO 79 HB2 -0.54 -0.12 0.01 -0.04 2.28 1.59 2k5iA13 PRO 79 HB3 -1.24 0.16 -0.13 -0.04 2.02 0.77 2k5iA13 PRO 79 HG2 -0.53 -0.08 0.06 -0.04 2.03 1.45 2k5iA13 PRO 79 HG3 -0.95 0.14 0.07 -0.04 2.03 1.26 2k5iA13 PRO 79 HD2 -0.56 0.09 0.22 -0.04 3.68 3.39 2k5iA13 PRO 79 HD3 -2.02 0.17 0.10 -0.04 3.65 1.86 2k5iA13 LEU 80 H -0.31 0.63 0.32 -0.55 8.37 8.46 2k5iA13 LEU 80 HA -0.29 0.04 0.24 -0.75 4.35 3.58 2k5iA13 LEU 80 HB2 -0.42 0.06 0.14 -0.04 1.64 1.38 2k5iA13 LEU 80 HB3 -0.68 0.03 -0.01 -0.04 1.64 0.94 2k5iA13 LEU 80 HG -0.25 0.06 0.01 -0.04 1.64 1.41 2k5iA13 LEU 80 HD13 -0.48 -0.02 -0.07 -0.04 0.93 0.32 2k5iA13 LEU 80 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.54 2k5iA13 ILE 81 H -0.30 0.10 -0.60 -0.55 8.25 6.91 2k5iA13 ILE 81 HA -0.15 0.12 0.39 -0.75 4.18 3.78 2k5iA13 ILE 81 HB -0.35 -0.13 -0.16 -0.04 1.89 1.20 2k5iA13 ILE 81 HG12 -0.73 -0.02 -0.06 -0.04 1.49 0.64 2k5iA13 ILE 81 HG13 -0.36 0.08 -0.12 -0.04 1.21 0.77 2k5iA13 ILE 81 HG23 -0.33 0.01 -0.15 -0.04 0.93 0.42 2k5iA13 ILE 81 HD13 -0.61 -0.01 0.05 -0.04 0.88 0.27 2k5iA13 LEU 82 H -0.25 0.39 -0.29 -0.55 8.37 7.68 2k5iA13 LEU 82 HA -0.11 0.14 0.51 -0.75 4.35 4.13 2k5iA13 LEU 82 HB2 -0.18 0.05 -0.05 -0.04 1.64 1.41 2k5iA13 LEU 82 HB3 -0.10 -0.04 0.01 -0.04 1.64 1.47 2k5iA13 LEU 82 HG -0.26 -0.05 -0.08 -0.04 1.64 1.21 2k5iA13 LEU 82 HD13 -0.17 -0.05 -0.00 -0.04 0.93 0.66 2k5iA13 LEU 82 HD23 -0.12 0.04 -0.30 -0.04 0.89 0.47 2k5iA13 ALA 83 H -0.16 0.20 -0.66 -0.55 8.40 7.23 2k5iA13 ALA 83 HA -0.19 -0.10 0.19 -0.75 4.34 3.48 2k5iA13 ALA 83 HB3 -0.45 0.01 -0.01 -0.04 1.41 0.91 2k5iA13 ASP 84 H 0.14 0.04 0.14 -0.55 8.40 8.18 2k5iA13 ASP 84 HA 0.01 0.13 0.63 -0.75 4.63 4.64 2k5iA13 ASP 84 HB2 0.06 0.14 0.13 -0.04 2.71 2.99 2k5iA13 ASP 84 HB3 0.11 -0.03 -0.05 -0.04 2.70 2.69 2k5iA13 ASP 85 H -0.07 0.06 0.12 -0.55 8.40 7.96 2k5iA13 ASP 85 HA -0.02 0.12 0.47 -0.75 4.63 4.45 2k5iA13 ASP 85 HB2 -0.24 -0.00 0.19 -0.04 2.71 2.61 2k5iA13 ASP 85 HB3 -0.57 0.12 0.22 -0.04 2.70 2.43 2k5iA13 GLY 86 H 0.11 0.72 0.46 -0.55 8.43 9.17 2k5iA13 GLY 86 HA2 0.02 -0.04 0.33 -0.51 4.01 3.80 2k5iA13 GLY 86 HA3 -0.04 0.09 0.59 -0.51 4.01 4.14 2k5iA13 THR 87 H -0.05 0.07 0.20 -0.55 8.28 7.95 2k5iA13 THR 87 HA 0.13 0.25 1.00 -0.75 4.39 5.02 2k5iA13 THR 87 HB -0.02 -0.29 0.22 -0.04 4.32 4.19 2k5iA13 THR 87 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 2k5iA13 TYR 88 H 0.26 0.71 0.39 -0.55 8.29 9.10 2k5iA13 TYR 88 HA 0.02 0.14 1.06 -0.75 4.56 5.02 2k5iA13 TYR 88 HB2 0.03 0.01 0.04 -0.04 3.06 3.10 2k5iA13 TYR 88 HB3 0.03 -0.08 0.06 -0.04 2.98 2.95 2k5iA13 TYR 88 HD2 0.03 -0.00 -0.40 -0.04 7.15 6.73 2k5iA13 TYR 88 HE2 0.00 0.15 -0.19 -0.04 6.85 6.76 2k5iA13 GLU 89 H 0.18 0.50 0.32 -0.55 8.60 9.05 2k5iA13 GLU 89 HA 0.08 0.40 0.87 -0.75 4.29 4.88 2k5iA13 GLU 89 HB2 0.05 0.01 -0.16 -0.04 2.09 1.95 2k5iA13 GLU 89 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 2k5iA13 GLU 89 HG2 0.05 0.04 -0.35 -0.04 2.34 2.04 2k5iA13 GLU 89 HG3 0.04 -0.04 -0.38 -0.04 2.34 1.93 2k5iA13 ILE 90 H 0.06 0.53 0.21 -0.55 8.25 8.49 2k5iA13 ILE 90 HA 0.08 0.13 0.57 -0.75 4.18 4.20 2k5iA13 ILE 90 HB 0.02 0.01 -0.03 -0.04 1.89 1.86 2k5iA13 ILE 90 HG12 0.06 0.03 -0.44 -0.04 1.49 1.10 2k5iA13 ILE 90 HG13 0.07 0.07 -0.14 -0.04 1.21 1.16 2k5iA13 ILE 90 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 2k5iA13 ILE 90 HD13 0.02 -0.04 -0.35 -0.04 0.88 0.47 2k5iA13 THR 91 H 0.11 0.60 0.45 -0.55 8.28 8.89 2k5iA13 THR 91 HA 0.05 0.07 0.87 -0.75 4.39 4.62 2k5iA13 THR 91 HB 0.07 -0.00 -0.05 -0.04 4.32 4.30 2k5iA13 THR 91 HG23 0.11 0.04 -0.12 -0.04 1.22 1.22 2k5iA13 LYS 92 H 0.13 0.33 0.27 -0.55 8.42 8.59 2k5iA13 LYS 92 HA 0.04 0.10 0.62 -0.75 4.32 4.32 2k5iA13 LYS 92 HB2 -0.06 0.05 0.09 -0.04 1.87 1.90 2k5iA13 LYS 92 HB3 -0.03 0.11 -0.12 -0.04 1.79 1.71 2k5iA13 LYS 92 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.23 2k5iA13 LYS 92 HG3 -0.17 0.01 -0.15 -0.04 1.46 1.10 2k5iA13 LYS 92 HD2 -0.30 0.03 -0.07 -0.04 1.69 1.31 2k5iA13 LYS 92 HD3 -0.16 0.01 -0.09 -0.04 1.68 1.39 2k5iA13 LYS 92 HE2 -0.30 -0.05 -0.12 -0.04 2.99 2.48 2k5iA13 LYS 92 HE3 -1.11 0.01 -0.11 -0.04 2.99 1.73 2k5iA13 LEU 93 H 0.06 0.15 0.19 -0.55 8.37 8.22 2k5iA13 LEU 93 HA 0.25 0.22 1.00 -0.75 4.35 5.06 2k5iA13 LEU 93 HB2 0.17 -0.03 0.05 -0.04 1.64 1.79 2k5iA13 LEU 93 HB3 0.46 0.02 -0.03 -0.04 1.64 2.04 2k5iA13 LEU 93 HG 0.21 0.00 -0.06 -0.04 1.64 1.75 2k5iA13 LEU 93 HD13 0.21 0.01 -0.08 -0.04 0.93 1.02 2k5iA13 LEU 93 HD23 0.09 -0.01 -0.18 -0.04 0.89 0.75 2k5iA13 ASN 94 H 0.09 0.39 0.18 -0.55 8.53 8.65 2k5iA13 ASN 94 HA -0.10 0.09 0.85 -0.75 4.76 4.85 2k5iA13 ASN 94 HB2 0.07 0.03 0.28 -0.04 2.88 3.22 2k5iA13 ASN 94 HB3 -0.05 -0.04 0.08 -0.04 2.79 2.74 2k5iA13 ASN 94 HD21 -0.16 0.01 -0.03 -0.04 7.03 6.80 2k5iA13 ASN 94 HD22 -0.05 -0.06 0.04 -0.04 7.74 7.63 2k5iA13 GLY 95 H -0.19 0.16 -0.02 -0.55 8.43 7.84 2k5iA13 GLY 95 HA2 -0.24 -0.02 0.39 -0.51 4.01 3.63 2k5iA13 GLY 95 HA3 -0.88 0.21 0.81 -0.51 4.01 3.65 2k5iA13 GLY 96 H -0.03 0.16 0.14 -0.55 8.43 8.15 2k5iA13 GLY 96 HA2 0.12 0.27 0.90 -0.51 4.01 4.79 2k5iA13 GLY 96 HA3 0.04 0.08 0.32 -0.51 4.01 3.94 2k5iA13 ARG 97 H 0.08 0.22 0.13 -0.55 8.46 8.34 2k5iA13 ARG 97 HA 0.06 0.12 0.38 -0.75 4.34 4.15 2k5iA13 ARG 97 HB2 0.05 0.08 -0.00 -0.04 1.90 1.99 2k5iA13 ARG 97 HB3 0.03 0.07 0.18 -0.04 1.80 2.04 2k5iA13 ARG 97 HG2 0.02 0.07 0.01 -0.04 1.67 1.73 2k5iA13 ARG 97 HG3 0.02 0.05 0.06 -0.04 1.67 1.77 2k5iA13 ARG 97 HD2 0.04 -0.19 -0.04 -0.04 3.22 2.98 2k5iA13 ARG 97 HD3 0.02 0.04 -0.14 -0.04 3.22 3.10 2k5iA13 ARG 98 H 0.08 0.22 0.30 -0.55 8.46 8.50 2k5iA13 ARG 98 HA 0.13 0.08 0.39 -0.75 4.34 4.19 2k5iA13 ARG 98 HB2 0.09 0.03 0.13 -0.04 1.90 2.11 2k5iA13 ARG 98 HB3 0.10 0.04 0.06 -0.04 1.80 1.96 2k5iA13 ARG 98 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 2k5iA13 ARG 98 HG3 0.03 -0.04 0.12 -0.04 1.67 1.73 2k5iA13 ARG 98 HD2 0.04 0.01 0.04 -0.04 3.22 3.27 2k5iA13 ARG 98 HD3 0.03 0.02 0.03 -0.04 3.22 3.25 2k5iA13 PHE 99 H 0.24 0.36 -0.14 -0.55 8.34 8.25 2k5iA13 PHE 99 HA 0.04 0.06 0.35 -0.75 4.62 4.32 2k5iA13 PHE 99 HB2 0.03 0.00 0.03 -0.04 3.15 3.17 2k5iA13 PHE 99 HB3 0.04 -0.04 -0.36 -0.04 3.06 2.66 2k5iA13 PHE 99 HD2 0.03 0.01 -0.20 -0.04 7.28 7.08 2k5iA13 PHE 99 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.26 2k5iA13 PHE 99 HZ 0.02 -0.03 -0.18 -0.04 7.32 7.08 2k5iA13 LEU 100 H 0.27 0.05 -0.57 -0.55 8.37 7.57 2k5iA13 LEU 100 HA 0.07 0.11 0.30 -0.75 4.35 4.07 2k5iA13 LEU 100 HB2 0.14 0.05 0.01 -0.04 1.64 1.79 2k5iA13 LEU 100 HB3 0.10 0.04 -0.04 -0.04 1.64 1.70 2k5iA13 LEU 100 HG 0.22 -0.08 0.08 -0.04 1.64 1.82 2k5iA13 LEU 100 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 2k5iA13 LEU 100 HD23 0.19 0.02 -0.02 -0.04 0.89 1.05 2k5iA13 PHE 101 H 0.21 0.39 -0.29 -0.55 8.34 8.10 2k5iA13 PHE 101 HA -0.01 0.04 0.34 -0.75 4.62 4.24 2k5iA13 PHE 101 HB2 0.01 0.01 0.07 -0.04 3.15 3.20 2k5iA13 PHE 101 HB3 0.00 0.06 0.16 -0.04 3.06 3.23 2k5iA13 PHE 101 HD2 -0.00 0.00 -0.05 -0.04 7.28 7.19 2k5iA13 PHE 101 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 2k5iA13 PHE 101 HZ -0.00 0.01 -0.04 -0.04 7.32 7.25 2k5iA13 ARG 102 H 0.08 0.60 -0.11 -0.55 8.46 8.48 2k5iA13 ARG 102 HA -0.22 0.03 0.38 -0.75 4.34 3.77 2k5iA13 ARG 102 HB2 -0.13 0.11 0.13 -0.04 1.90 1.98 2k5iA13 ARG 102 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.63 2k5iA13 ARG 102 HG2 0.07 -0.03 0.04 -0.04 1.67 1.71 2k5iA13 ARG 102 HG3 0.14 0.22 0.11 -0.04 1.67 2.10 2k5iA13 ARG 102 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 2k5iA13 ARG 102 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2k5iA13 MET 103 H -0.21 0.49 -0.23 -0.55 8.47 7.97 2k5iA13 MET 103 HA -0.19 -0.07 0.42 -0.75 4.52 3.93 2k5iA13 MET 103 HB2 -0.15 0.10 0.14 -0.04 2.15 2.19 2k5iA13 MET 103 HB3 -0.15 0.23 0.14 -0.04 2.03 2.21 2k5iA13 MET 103 HG2 -0.65 0.38 0.06 -0.04 2.63 2.38 2k5iA13 MET 103 HG3 -0.49 -0.03 -0.05 -0.04 2.56 1.95 2k5iA13 MET 103 HE3 -0.73 -0.01 -0.08 -0.04 2.10 1.23 2k5iA13 LYS 104 H -0.15 0.50 -0.25 -0.55 8.42 7.98 2k5iA13 LYS 104 HA -0.08 -0.02 0.36 -0.75 4.32 3.83 2k5iA13 LYS 104 HB2 -0.17 0.15 0.08 -0.04 1.87 1.88 2k5iA13 LYS 104 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.64 2k5iA13 LYS 104 HG2 -0.03 -0.07 -0.06 -0.04 1.46 1.26 2k5iA13 LYS 104 HG3 -0.03 0.34 0.04 -0.04 1.46 1.76 2k5iA13 LYS 104 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 2k5iA13 LYS 104 HD3 0.03 -0.05 -0.07 -0.04 1.68 1.54 2k5iA13 LYS 104 HE2 0.09 -0.04 -0.21 -0.04 2.99 2.79 2k5iA13 LYS 104 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 2k5iA13 ASN 105 H -0.26 0.29 -0.41 -0.55 8.53 7.60 2k5iA13 ASN 105 HA -0.18 0.06 0.54 -0.75 4.76 4.43 2k5iA13 ASN 105 HB2 -0.21 0.16 0.21 -0.04 2.88 3.00 2k5iA13 ASN 105 HB3 -0.16 -0.05 0.02 -0.04 2.79 2.56 2k5iA13 ASN 105 HD21 -1.12 -0.08 -0.13 -0.04 7.03 5.66 2k5iA13 ASN 105 HD22 -0.30 -0.06 0.02 -0.04 7.74 7.36 2k5iA13 LEU 106 H -0.13 0.37 -0.01 -0.55 8.37 8.05 2k5iA13 LEU 106 HA -0.06 0.10 0.49 -0.75 4.35 4.13 2k5iA13 LEU 106 HB2 -0.10 0.02 0.13 -0.04 1.64 1.64 2k5iA13 LEU 106 HB3 -0.06 -0.02 -0.03 -0.04 1.64 1.48 2k5iA13 LEU 106 HG -0.08 -0.41 0.12 -0.04 1.64 1.23 2k5iA13 LEU 106 HD13 -0.04 0.09 0.06 -0.04 0.93 0.99 2k5iA13 LEU 106 HD23 -0.10 0.00 0.01 -0.04 0.89 0.76 2k5iA13 GLY 107 H -0.08 0.40 -0.17 -0.55 8.43 8.03 2k5iA13 GLY 107 HA2 -0.04 0.07 0.13 -0.51 4.01 3.66 2k5iA13 GLY 107 HA3 -0.02 0.18 0.81 -0.51 4.01 4.47 2k5iA13 ILE 108 H -0.07 0.52 0.09 -0.55 8.25 8.24 2k5iA13 ILE 108 HA -0.02 0.12 0.86 -0.75 4.18 4.39 2k5iA13 ILE 108 HB -0.04 -0.00 -0.10 -0.04 1.89 1.70 2k5iA13 ILE 108 HG12 -0.11 0.00 0.17 -0.04 1.49 1.51 2k5iA13 ILE 108 HG13 -0.12 -0.03 -0.04 -0.04 1.21 0.99 2k5iA13 ILE 108 HG23 -0.04 0.00 -0.26 -0.04 0.93 0.59 2k5iA13 ILE 108 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.69 2k5iA13 GLU 109 H -0.00 0.15 -0.14 -0.55 8.60 8.07 2k5iA13 GLU 109 HA 0.00 0.19 0.80 -0.75 4.29 4.53 2k5iA13 GLU 109 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 2k5iA13 GLU 109 HB3 0.01 0.02 -0.02 -0.04 1.99 1.96 2k5iA13 GLU 109 HG2 -0.02 0.03 -0.20 -0.04 2.34 2.11 2k5iA13 GLU 109 HG3 -0.02 -0.03 -0.36 -0.04 2.34 1.89 2k5iA13 SER 110 H 0.01 0.22 0.05 -0.55 8.46 8.19 2k5iA13 SER 110 HA 0.03 0.17 0.53 -0.75 4.49 4.46 2k5iA13 SER 110 HB2 0.02 0.07 0.00 -0.04 3.95 4.00 2k5iA13 SER 110 HB3 0.03 0.06 -0.19 -0.04 3.93 3.78 2k5iA13 GLY 111 H 0.03 0.66 0.25 -0.55 8.43 8.83 2k5iA13 GLY 111 HA2 0.03 0.04 0.30 -0.51 4.01 3.87 2k5iA13 GLY 111 HA3 0.02 0.05 0.43 -0.51 4.01 4.00 2k5iA13 LYS 112 H 0.03 0.13 -0.02 -0.55 8.42 8.00 2k5iA13 LYS 112 HA 0.02 0.22 0.92 -0.75 4.32 4.73 2k5iA13 LYS 112 HB2 0.02 -0.12 0.00 -0.04 1.87 1.73 2k5iA13 LYS 112 HB3 0.02 0.12 -0.02 -0.04 1.79 1.87 2k5iA13 LYS 112 HG2 0.01 -0.04 -0.44 -0.04 1.46 0.96 2k5iA13 LYS 112 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 2k5iA13 LYS 112 HD2 0.01 0.02 0.01 -0.04 1.69 1.70 2k5iA13 LYS 112 HD3 0.01 0.18 -0.09 -0.04 1.68 1.75 2k5iA13 LYS 112 HE2 0.01 0.08 -0.03 -0.04 2.99 3.00 2k5iA13 LYS 112 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2k5iA13 LYS 113 H 0.03 0.18 0.15 -0.55 8.42 8.22 2k5iA13 LYS 113 HA 0.06 0.37 0.92 -0.75 4.32 4.92 2k5iA13 LYS 113 HB2 0.03 -0.02 0.20 -0.04 1.87 2.04 2k5iA13 LYS 113 HB3 0.04 -0.04 0.00 -0.04 1.79 1.76 2k5iA13 LYS 113 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.39 2k5iA13 LYS 113 HG3 0.03 0.06 -0.08 -0.04 1.46 1.43 2k5iA13 LYS 113 HD2 0.03 -0.08 -0.23 -0.04 1.69 1.36 2k5iA13 LYS 113 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2k5iA13 LYS 113 HE2 0.01 0.00 -0.06 -0.04 2.99 2.91 2k5iA13 LYS 113 HE3 0.02 -0.00 -0.12 -0.04 2.99 2.84 2k5iA13 ILE 114 H 0.10 0.51 0.26 -0.55 8.25 8.57 2k5iA13 ILE 114 HA 0.08 0.21 0.94 -0.75 4.18 4.65 2k5iA13 ILE 114 HB 0.05 -0.00 -0.12 -0.04 1.89 1.78 2k5iA13 ILE 114 HG12 0.13 -0.01 -0.39 -0.04 1.49 1.17 2k5iA13 ILE 114 HG13 0.08 0.11 -0.22 -0.04 1.21 1.14 2k5iA13 ILE 114 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 2k5iA13 ILE 114 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 2k5iA13 GLN 115 H 0.13 0.63 0.36 -0.55 8.47 9.05 2k5iA13 GLN 115 HA 0.13 0.03 0.70 -0.75 4.36 4.47 2k5iA13 GLN 115 HB2 0.19 -0.02 0.21 -0.04 2.15 2.48 2k5iA13 GLN 115 HB3 0.12 0.02 -0.02 -0.04 2.02 2.10 2k5iA13 GLN 115 HG2 0.05 0.01 -0.02 -0.04 2.40 2.39 2k5iA13 GLN 115 HG3 0.06 -0.02 -0.03 -0.04 2.39 2.36 2k5iA13 GLN 115 HE21 0.07 -0.08 -0.41 -0.04 6.97 6.51 2k5iA13 GLN 115 HE22 0.06 0.47 0.00 -0.04 7.69 8.18 2k5iA13 VAL 116 H 0.19 0.59 0.36 -0.55 8.24 8.83 2k5iA13 VAL 116 HA 0.07 0.12 0.78 -0.75 4.13 4.34 2k5iA13 VAL 116 HB 0.23 0.11 0.24 -0.04 2.12 2.66 2k5iA13 VAL 116 HG13 -0.08 -0.02 -0.35 -0.04 0.97 0.48 2k5iA13 VAL 116 HG23 0.12 -0.01 -0.13 -0.04 0.95 0.89 2k5iA13 SER 117 H 0.03 0.74 0.14 -0.55 8.46 8.82 2k5iA13 SER 117 HA 0.05 0.07 0.85 -0.75 4.49 4.71 2k5iA13 SER 117 HB2 0.16 0.07 0.24 -0.04 3.95 4.38 2k5iA13 SER 117 HB3 0.09 -0.02 0.09 -0.04 3.93 4.05 2k5iA13 GLY 118 H -0.04 0.20 -0.04 -0.55 8.43 8.01 2k5iA13 GLY 118 HA2 -0.05 0.04 0.34 -0.51 4.01 3.83 2k5iA13 GLY 118 HA3 -0.03 0.01 0.45 -0.51 4.01 3.93 2k5iA13 ARG 119 H -0.11 0.24 0.43 -0.55 8.46 8.46 2k5iA13 ARG 119 HA -0.30 0.28 0.82 -0.75 4.34 4.39 2k5iA13 ARG 119 HB2 -0.07 0.00 -0.05 -0.04 1.90 1.75 2k5iA13 ARG 119 HB3 -0.09 -0.05 0.06 -0.04 1.80 1.69 2k5iA13 ARG 119 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 2k5iA13 ARG 119 HG3 -0.09 -0.01 0.07 -0.04 1.67 1.60 2k5iA13 ARG 119 HD2 -0.08 0.08 0.14 -0.04 3.22 3.31 2k5iA13 ARG 119 HD3 -0.00 0.00 0.03 -0.04 3.22 3.21 2k5iA13 ARG 120 H -0.20 0.36 0.17 -0.55 8.46 8.24 2k5iA13 ARG 120 HA -0.34 0.15 0.82 -0.75 4.34 4.23 2k5iA13 ARG 120 HB2 -0.30 0.01 0.01 -0.04 1.90 1.57 2k5iA13 ARG 120 HB3 -0.11 0.00 0.09 -0.04 1.80 1.74 2k5iA13 ARG 120 HG2 -0.02 -0.03 0.22 -0.04 1.67 1.80 2k5iA13 ARG 120 HG3 0.05 -0.01 0.30 -0.04 1.67 1.97 2k5iA13 ARG 120 HD2 0.12 -0.02 0.06 -0.04 3.22 3.34 2k5iA13 ARG 120 HD3 0.43 -0.02 0.02 -0.04 3.22 3.61 2k5iA13 TYR 121 H -0.28 0.22 0.21 -0.55 8.29 7.89 2k5iA13 TYR 121 HA -0.09 0.20 0.77 -0.75 4.56 4.69 2k5iA13 TYR 121 HB2 -0.15 -0.12 0.08 -0.04 3.06 2.83 2k5iA13 TYR 121 HB3 -0.09 -0.01 -0.07 -0.04 2.98 2.77 2k5iA13 TYR 121 HD2 -0.12 -0.03 -0.03 -0.04 7.15 6.94 2k5iA13 TYR 121 HE2 -0.13 0.17 -0.02 -0.04 6.85 6.83 2k5iA13 TYR 122 H 0.16 0.58 0.24 -0.55 8.29 8.73 2k5iA13 TYR 122 HA 0.04 0.42 0.82 -0.75 4.56 5.09 2k5iA13 TYR 122 HB2 0.03 -0.01 0.05 -0.04 3.06 3.09 2k5iA13 TYR 122 HB3 0.02 -0.20 -0.22 -0.04 2.98 2.55 2k5iA13 TYR 122 HD2 0.01 0.07 -0.38 -0.04 7.15 6.81 2k5iA13 TYR 122 HE2 -0.00 0.00 -0.06 -0.04 6.85 6.75 2k5iA13 ILE 123 H 0.12 0.84 0.18 -0.55 8.25 8.84 2k5iA13 ILE 123 HA 0.08 0.14 0.96 -0.75 4.18 4.61 2k5iA13 ILE 123 HB 0.03 0.15 0.24 -0.04 1.89 2.27 2k5iA13 ILE 123 HG12 0.03 -0.10 -0.31 -0.04 1.49 1.07 2k5iA13 ILE 123 HG13 -0.00 0.03 -0.34 -0.04 1.21 0.86 2k5iA13 ILE 123 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 2k5iA13 ILE 123 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 2k5iA13 GLU 124 H 0.07 0.23 0.02 -0.55 8.60 8.38 2k5iA13 GLU 124 HA 0.03 0.03 0.32 -0.75 4.29 3.91 2k5iA13 GLU 124 HB2 0.03 0.22 -0.04 -0.04 2.09 2.26 2k5iA13 GLU 124 HB3 0.02 -0.01 0.19 -0.04 1.99 2.15 2k5iA13 GLU 124 HG2 0.02 -0.01 0.05 -0.04 2.34 2.37 2k5iA13 GLU 124 HG3 0.03 -0.03 -0.17 -0.04 2.34 2.12 2k5iA13 GLY 125 H 0.10 -0.03 -0.85 -0.55 8.43 7.10 2k5iA13 GLY 125 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 2k5iA13 GLY 125 HA3 0.01 0.22 0.74 -0.51 4.01 4.47 2k5iA13 ARG 126 H 0.09 0.49 -0.04 -0.55 8.46 8.45 2k5iA13 ARG 126 HA 0.10 0.05 0.64 -0.75 4.34 4.37 2k5iA13 ARG 126 HB2 0.04 0.10 0.27 -0.04 1.90 2.27 2k5iA13 ARG 126 HB3 0.03 0.09 0.06 -0.04 1.80 1.94 2k5iA13 ARG 126 HG2 0.01 0.07 0.07 -0.04 1.67 1.79 2k5iA13 ARG 126 HG3 0.03 -0.04 0.05 -0.04 1.67 1.67 2k5iA13 ARG 126 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2k5iA13 ARG 126 HD3 0.04 -0.14 -0.13 -0.04 3.22 2.95 2k5iA13 GLU 127 H 0.10 0.12 0.23 -0.55 8.60 8.51 2k5iA13 GLU 127 HA -0.28 0.34 0.74 -0.75 4.29 4.34 2k5iA13 GLU 127 HB2 -0.20 0.04 0.09 -0.04 2.09 1.98 2k5iA13 GLU 127 HB3 -0.03 -0.00 0.12 -0.04 1.99 2.03 2k5iA13 GLU 127 HG2 0.03 -0.04 0.14 -0.04 2.34 2.43 2k5iA13 GLU 127 HG3 -0.02 -0.01 -0.12 -0.04 2.34 2.15 2k5iA13 ILE 128 H -0.12 0.50 0.28 -0.55 8.25 8.36 2k5iA13 ILE 128 HA -0.05 0.13 0.60 -0.75 4.18 4.11 2k5iA13 ILE 128 HB -0.00 0.02 0.06 -0.04 1.89 1.92 2k5iA13 ILE 128 HG12 -0.01 0.12 -0.38 -0.04 1.49 1.18 2k5iA13 ILE 128 HG13 -0.04 -0.03 -0.22 -0.04 1.21 0.88 2k5iA13 ILE 128 HG23 -0.14 -0.07 -0.07 -0.04 0.93 0.62 2k5iA13 ILE 128 HD13 -0.03 0.01 -0.31 -0.04 0.88 0.52 2k5iA13 ASP 129 H -0.06 0.16 0.12 -0.55 8.40 8.07 2k5iA13 ASP 129 HA -0.02 0.14 0.22 -0.75 4.63 4.22 2k5iA13 ASP 129 HB2 -0.04 0.07 0.09 -0.04 2.71 2.79 2k5iA13 ASP 129 HB3 -0.06 -0.03 0.05 -0.04 2.70 2.61 2k5iA13 LEU 130 H -0.06 0.05 -0.80 -0.55 8.37 7.01 2k5iA13 LEU 130 HA -0.05 -0.11 0.27 -0.75 4.35 3.71 2k5iA13 LEU 130 HB2 -0.32 0.10 0.03 -0.04 1.64 1.41 2k5iA13 LEU 130 HB3 -0.21 -0.05 -0.12 -0.04 1.64 1.23 2k5iA13 LEU 130 HG -0.19 -0.06 -0.10 -0.04 1.64 1.25 2k5iA13 LEU 130 HD13 -0.36 0.02 -0.05 -0.04 0.93 0.50 2k5iA13 LEU 130 HD23 -0.12 -0.02 -0.30 -0.04 0.89 0.41 2k5iA13 GLY 131 H 0.03 0.01 0.24 -0.55 8.43 8.16 2k5iA13 GLY 131 HA2 0.10 0.27 0.73 -0.51 4.01 4.59 2k5iA13 GLY 131 HA3 0.09 -0.03 0.38 -0.51 4.01 3.94 2k5iA13 TYR 132 H 0.14 -0.12 0.11 -0.55 8.29 7.86 2k5iA13 TYR 132 HA 0.01 0.27 0.58 -0.75 4.56 4.67 2k5iA13 TYR 132 HB2 0.05 0.15 -0.21 -0.04 3.06 3.01 2k5iA13 TYR 132 HB3 0.07 -0.16 0.12 -0.04 2.98 2.97 2k5iA13 TYR 132 HD2 0.02 0.01 -0.12 -0.04 7.15 7.02 2k5iA13 TYR 132 HE2 -0.08 0.05 -0.07 -0.04 6.85 6.72 2k5iA13 GLY 133 H 0.27 0.16 0.18 -0.55 8.43 8.49 2k5iA13 GLY 133 HA2 0.18 0.17 0.29 -0.51 4.01 4.15 2k5iA13 GLY 133 HA3 0.20 0.08 0.35 -0.51 4.01 4.13 2k5iA13 GLU 134 H 0.09 -0.02 -0.07 -0.55 8.60 8.05 2k5iA13 GLU 134 HA 0.14 0.21 0.63 -0.75 4.29 4.52 2k5iA13 GLU 134 HB2 0.03 -0.08 0.03 -0.04 2.09 2.03 2k5iA13 GLU 134 HB3 0.11 0.06 0.01 -0.04 1.99 2.13 2k5iA13 GLU 134 HG2 0.14 0.07 0.00 -0.04 2.34 2.51 2k5iA13 GLU 134 HG3 0.09 -0.09 0.04 -0.04 2.34 2.34 2k5iA13 ALA 135 H -0.02 -0.03 -0.43 -0.55 8.40 7.38 2k5iA13 ALA 135 HA -0.17 0.03 0.21 -0.75 4.34 3.66 2k5iA13 ALA 135 HB3 -0.18 0.05 -0.20 -0.04 1.41 1.05 2k5iA13 THR 136 H -0.14 0.37 -0.39 -0.55 8.28 7.57 2k5iA13 THR 136 HA -0.32 -0.05 0.34 -0.75 4.39 3.60 2k5iA13 THR 136 HB -0.26 0.04 0.03 -0.04 4.32 4.09 2k5iA13 THR 136 HG23 -0.07 0.05 -0.09 -0.04 1.22 1.06 2k5iA13 LYS 137 H -0.02 0.38 -0.59 -0.55 8.42 7.63 2k5iA13 LYS 137 HA 0.12 0.15 0.69 -0.75 4.32 4.53 2k5iA13 LYS 137 HB2 0.29 0.07 0.13 -0.04 1.87 2.32 2k5iA13 LYS 137 HB3 -0.09 0.09 0.27 -0.04 1.79 2.02 2k5iA13 LYS 137 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.39 2k5iA13 LYS 137 HG3 0.04 0.03 0.04 -0.04 1.46 1.54 2k5iA13 LYS 137 HD2 0.08 -0.10 0.11 -0.04 1.69 1.74 2k5iA13 LYS 137 HD3 -0.29 0.18 0.13 -0.04 1.68 1.67 2k5iA13 LYS 137 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 2k5iA13 LYS 137 HE3 0.05 0.05 0.01 -0.04 2.99 3.06 2k5iA13 ILE 138 H -0.05 0.29 -0.14 -0.55 8.25 7.81 2k5iA13 ILE 138 HA 0.20 0.14 0.86 -0.75 4.18 4.63 2k5iA13 ILE 138 HB -0.14 0.00 0.20 -0.04 1.89 1.91 2k5iA13 ILE 138 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 2k5iA13 ILE 138 HG13 0.10 0.04 -0.07 -0.04 1.21 1.23 2k5iA13 ILE 138 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.64 2k5iA13 ILE 138 HD13 0.05 -0.07 -0.10 -0.04 0.88 0.72 2k5iA13 TRP 139 H 0.41 0.57 0.27 -0.55 7.97 8.68 2k5iA13 TRP 139 HA -0.03 0.07 0.52 -0.75 4.62 4.42 2k5iA13 TRP 139 HB2 -0.00 0.05 0.12 -0.04 3.23 3.36 2k5iA13 TRP 139 HB3 -0.00 -0.01 -0.18 -0.04 3.23 3.00 2k5iA13 TRP 139 HD1 -0.01 0.17 -0.20 -0.04 7.22 7.13 2k5iA13 TRP 139 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 2k5iA13 TRP 139 HE3 -0.01 -0.07 -0.43 -0.04 7.59 7.05 2k5iA13 TRP 139 HZ2 -0.03 0.02 -0.06 -0.04 7.44 7.33 2k5iA13 TRP 139 HZ3 -0.01 0.09 -0.06 -0.04 7.13 7.11 2k5iA13 TRP 139 HH2 -0.02 -0.00 -0.05 -0.04 7.19 7.08 2k5iA13 VAL 140 H 0.03 0.71 0.26 -0.55 8.24 8.69 2k5iA13 VAL 140 HA 0.12 0.13 0.98 -0.75 4.13 4.60 2k5iA13 VAL 140 HB 0.16 -0.10 -0.09 -0.04 2.12 2.05 2k5iA13 VAL 140 HG13 -0.02 -0.02 -0.31 -0.04 0.97 0.57 2k5iA13 VAL 140 HG23 -0.22 0.02 -0.13 -0.04 0.95 0.57 2k5iA13 ARG 141 H 0.17 0.49 0.33 -0.55 8.46 8.89 2k5iA13 ARG 141 HA 0.17 0.18 0.99 -0.75 4.34 4.92 2k5iA13 ARG 141 HB2 0.08 -0.03 0.03 -0.04 1.90 1.93 2k5iA13 ARG 141 HB3 0.07 0.09 0.03 -0.04 1.80 1.95 2k5iA13 ARG 141 HG2 0.11 0.03 -0.19 -0.04 1.67 1.59 2k5iA13 ARG 141 HG3 0.10 -0.00 -0.12 -0.04 1.67 1.61 2k5iA13 ARG 141 HD2 0.06 -0.01 -0.09 -0.04 3.22 3.13 2k5iA13 ARG 141 HD3 0.05 -0.01 -0.07 -0.04 3.22 3.15 2k5iA13 ARG 142 H 0.06 0.22 0.14 -0.55 8.46 8.33 2k5iA13 ARG 142 HA -0.50 0.05 0.61 -0.75 4.34 3.75 2k5iA13 ARG 142 HB2 -0.06 0.02 0.08 -0.04 1.90 1.90 2k5iA13 ARG 142 HB3 -0.06 0.05 0.16 -0.04 1.80 1.91 2k5iA13 ARG 142 HG2 -0.12 0.05 -0.06 -0.04 1.67 1.50 2k5iA13 ARG 142 HG3 -0.21 -0.04 -0.19 -0.04 1.67 1.19 2k5iA13 ARG 142 HD2 -1.10 -0.01 -0.09 -0.04 3.22 1.98 2k5iA13 ARG 142 HD3 -0.29 0.03 -0.11 -0.04 3.22 2.82 2k5iA13 VAL 143 H -0.20 0.29 0.35 -0.55 8.24 8.12 2k5iA13 VAL 143 HA -0.04 0.21 0.69 -0.75 4.13 4.24 2k5iA13 VAL 143 HB -0.02 0.03 -0.09 -0.04 2.12 2.00 2k5iA13 VAL 143 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 2k5iA13 VAL 143 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 2k5iA13 SER 144 H -0.15 0.18 0.15 -0.55 8.46 8.09 2k5iA13 SER 144 HA -0.08 -0.11 0.36 -0.75 4.49 3.91 2k5iA13 SER 144 HB2 -0.07 0.01 -0.10 -0.04 3.95 3.75 2k5iA13 SER 144 HB3 -0.04 0.24 0.12 -0.04 3.93 4.21 2k5iA13 ASP 145 H -0.04 0.03 0.03 -0.55 8.40 7.87 2k5iA13 ASP 145 HA -0.01 0.15 0.14 -0.75 4.63 4.15 2k5iA13 ASP 145 HB2 -0.00 -0.00 0.02 -0.04 2.71 2.69 2k5iA13 ASP 145 HB3 -0.00 -0.08 0.11 -0.04 2.70 2.69 2k5iA13 ALA 146 H -0.01 0.04 -0.08 -0.55 8.40 7.80 2k5iA13 ALA 146 HA -0.00 0.24 0.96 -0.75 4.34 4.78 2k5iA13 ALA 146 HB3 0.00 0.01 -0.01 -0.04 1.41 1.37 2k5iA13 GLY 147 H -0.00 0.27 0.05 -0.55 8.43 8.21 2k5iA13 GLY 147 HA2 -0.00 0.07 0.26 -0.51 4.01 3.83 2k5iA13 GLY 147 HA3 0.00 0.03 0.24 -0.51 4.01 3.78 2k5iA13 GLU 148 H -0.01 0.10 -0.40 -0.55 8.60 7.75 2k5iA13 GLU 148 HA 0.01 0.08 0.47 -0.75 4.29 4.10 2k5iA13 GLU 148 HB2 -0.02 -0.05 -0.10 -0.04 2.09 1.88 2k5iA13 GLU 148 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 2k5iA13 GLU 148 HG2 -0.02 -0.01 -0.12 -0.04 2.34 2.15 2k5iA13 GLU 148 HG3 -0.01 -0.00 0.07 -0.04 2.34 2.36 2k5iA13 GLU 149 H 0.02 0.17 0.21 -0.55 8.60 8.46 2k5iA13 GLU 149 HA 0.00 0.21 0.83 -0.75 4.29 4.58 2k5iA13 GLU 149 HB2 0.03 -0.03 0.02 -0.04 2.09 2.07 2k5iA13 GLU 149 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2k5iA13 GLU 149 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 2k5iA13 GLU 149 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 2k5iA13 SER 150 H 0.02 -0.10 -0.02 -0.55 8.46 7.81 2k5iA13 SER 150 HA -0.03 0.07 0.37 -0.75 4.49 4.15 2k5iA13 SER 150 HB2 -0.01 0.23 -0.01 -0.04 3.95 4.13 2k5iA13 SER 150 HB3 -0.03 0.00 -0.06 -0.04 3.93 3.80 2k5iA13 HIS 151 H -0.10 0.10 0.10 -0.55 8.41 7.97 2k5iA13 HIS 151 HA 0.01 0.28 0.97 -0.75 4.63 5.14 2k5iA13 HIS 151 HB2 0.01 0.05 0.05 -0.04 3.26 3.33 2k5iA13 HIS 151 HB3 0.01 -0.03 0.03 -0.04 3.20 3.16 2k5iA13 HIS 151 HD2 0.01 -0.05 0.04 -0.04 6.97 6.92 2k5iA13 HIS 151 HE1 0.01 -0.02 0.01 -0.04 7.75 7.70 2k5iA13 PRO 152 HA -0.02 -0.03 0.22 -0.51 4.44 4.10 2k5iA13 PRO 152 HB2 0.02 -0.03 -0.02 -0.04 2.28 2.22 2k5iA13 PRO 152 HB3 0.01 0.11 0.03 -0.04 2.02 2.13 2k5iA13 PRO 152 HG2 0.03 0.01 0.06 -0.04 2.03 2.08 2k5iA13 PRO 152 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 2k5iA13 PRO 152 HD2 0.07 0.04 0.15 -0.04 3.68 3.90 2k5iA13 PRO 152 HD3 0.05 0.35 0.23 -0.04 3.65 4.23 2k5iA13 GLN 153 H -0.03 0.05 0.22 -0.55 8.47 8.16 2k5iA13 GLN 153 HA -0.01 0.01 0.76 -0.75 4.36 4.37 2k5iA13 GLN 153 HB2 -0.04 -0.11 0.22 -0.04 2.15 2.17 2k5iA13 GLN 153 HB3 -0.02 0.03 0.20 -0.04 2.02 2.18 2k5iA13 GLN 153 HG2 -0.04 0.23 -0.02 -0.04 2.40 2.54 2k5iA13 GLN 153 HG3 -0.01 0.13 -0.22 -0.04 2.39 2.24 2k5iA13 GLN 153 HE21 -0.01 0.15 -0.13 -0.04 6.97 6.95 2k5iA13 GLN 153 HE22 -0.00 -0.12 -0.07 -0.04 7.69 7.46 2k5iA13 LYS 154 H 0.01 0.04 0.17 -0.55 8.42 8.09 2k5iA13 LYS 154 HA 0.01 0.11 0.29 -0.75 4.32 3.97 2k5iA13 LYS 154 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 2k5iA13 LYS 154 HB3 0.01 -0.13 0.18 -0.04 1.79 1.80 2k5iA13 LYS 154 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 2k5iA13 LYS 154 HG3 0.03 0.15 0.01 -0.04 1.46 1.61 2k5iA13 LYS 154 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2k5iA13 LYS 154 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 2k5iA13 LYS 154 HE2 0.06 0.06 0.05 -0.04 2.99 3.12 2k5iA13 LYS 154 HE3 0.03 -0.00 0.05 -0.04 2.99 3.03 2k5iA13 LEU 155 H -0.01 0.04 0.14 -0.55 8.37 7.99 2k5iA13 LEU 155 HA -0.03 0.07 0.37 -0.75 4.35 4.01 2k5iA13 LEU 155 HB2 -0.09 0.02 0.10 -0.04 1.64 1.62 2k5iA13 LEU 155 HB3 -0.04 0.06 0.17 -0.04 1.64 1.79 2k5iA13 LEU 155 HG -0.07 -0.00 -0.17 -0.04 1.64 1.35 2k5iA13 LEU 155 HD13 -0.05 -0.00 -0.02 -0.04 0.93 0.81 2k5iA13 LEU 155 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.89 2k5iA13 GLU 156 H -0.07 0.20 0.20 -0.55 8.60 8.39 2k5iA13 GLU 156 HA -0.06 0.08 0.66 -0.75 4.29 4.22 2k5iA13 GLU 156 HB2 0.05 0.04 -0.04 -0.04 2.09 2.11 2k5iA13 GLU 156 HB3 0.08 -0.02 0.12 -0.04 1.99 2.13 2k5iA13 GLU 156 HG2 0.03 -0.06 0.03 -0.04 2.34 2.31 2k5iA13 GLU 156 HG3 0.01 0.18 -0.51 -0.04 2.34 1.98 2k5iA13 HIS 157 H 0.11 0.13 0.15 -0.55 8.41 8.26 2k5iA13 HIS 157 HA -0.20 0.18 0.79 -0.75 4.63 4.65 2k5iA13 HIS 157 HB2 -0.05 0.01 0.03 -0.04 3.26 3.22 2k5iA13 HIS 157 HB3 -0.16 -0.05 0.06 -0.04 3.20 3.01 2k5iA13 HIS 157 HD2 -0.01 0.02 -0.02 -0.04 6.97 6.91 2k5iA13 HIS 157 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.59 2k5iA13 HIS 158 H -0.37 0.12 0.04 -0.55 8.41 7.65 2k5iA13 HIS 158 HA -0.17 0.00 0.42 -0.75 4.63 4.13 2k5iA13 HIS 158 HB2 -0.46 -0.04 -0.03 -0.04 3.26 2.69 2k5iA13 HIS 158 HB3 -0.09 0.22 0.02 -0.04 3.20 3.31 2k5iA13 HIS 158 HD2 0.06 0.03 -0.32 -0.04 6.97 6.70 2k5iA13 HIS 158 HE1 -0.00 0.03 0.17 -0.04 7.75 7.91 2k5iA13 HIS 159 H 0.01 0.14 0.10 -0.55 8.41 8.11 2k5iA13 HIS 159 HA 0.06 0.33 1.00 -0.75 4.63 5.27 2k5iA13 HIS 159 HB2 0.02 -0.09 0.15 -0.04 3.26 3.30 2k5iA13 HIS 159 HB3 -0.00 0.06 0.03 -0.04 3.20 3.24 2k5iA13 HIS 159 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.84 2k5iA13 HIS 159 HE1 -0.01 -0.06 -0.01 -0.04 7.75 7.61 2k5iA13 HIS 160 H 0.22 0.29 -0.28 -0.55 8.41 8.09 2k5iA13 HIS 160 HA 0.08 0.09 0.77 -0.75 4.63 4.83 2k5iA13 HIS 160 HB2 -0.02 0.01 -0.11 -0.04 3.26 3.10 2k5iA13 HIS 160 HB3 0.07 -0.02 -0.07 -0.04 3.20 3.14 2k5iA13 HIS 160 HD2 0.09 -0.05 -0.31 -0.04 6.97 6.66 2k5iA13 HIS 160 HE1 0.09 -0.10 0.03 -0.04 7.75 7.72 2k5iA13 HIS 161 H -0.23 0.09 0.12 -0.55 8.41 7.85 2k5iA13 HIS 161 HA -0.15 0.20 0.64 -0.75 4.63 4.57 2k5iA13 HIS 161 HB2 -0.24 -0.05 0.11 -0.04 3.26 3.04 2k5iA13 HIS 161 HB3 -0.24 0.04 0.01 -0.04 3.20 2.97 2k5iA13 HIS 161 HD2 -0.09 0.03 -0.12 -0.04 6.97 6.75 2k5iA13 HIS 161 HE1 -0.07 -0.01 -0.01 -0.04 7.75 7.62 2k5iA13 HIS 162 H -0.36 0.21 0.12 -0.55 8.41 7.83 2k5iA13 HIS 162 HA 0.07 0.19 0.44 -0.75 4.63 4.58 2k5iA13 HIS 162 HB2 0.04 0.00 0.09 -0.04 3.26 3.35 2k5iA13 HIS 162 HB3 0.05 0.03 0.08 -0.04 3.20 3.31 2k5iA13 HIS 162 HD2 -0.03 0.41 0.22 -0.04 6.97 7.53 2k5iA13 HIS 162 HE1 -0.00 -0.01 0.04 -0.04 7.75 7.73