============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 43 1.000 -2.313 3.169 -9.290 -99.200 -91.000 HIS 72 0.900 -9.545 -7.884 2.726 -99.200 -91.000 HIS 80 0.900 -24.037 3.435 -4.910 -99.200 -91.000 HIS 82 0.900 -18.730 6.170 -3.987 -99.200 -91.000 TRP 84 1.040 -20.904 9.439 -16.849 -99.200 -91.000 TRP6 84 1.020 -23.066 9.874 -16.011 -99.200 -91.000 PHE 87 1.000 -18.510 3.226 -26.903 -99.200 -91.000 HIS 91 0.900 -11.674 -1.564 -24.633 -99.200 -91.000 PHE 93 1.000 -7.472 -3.800 -23.118 -99.200 -91.000 HIS 100 0.900 8.592 -20.056 -33.146 -99.200 -91.000 HIS 101 0.900 12.378 -16.306 -30.351 -99.200 -91.000 HIS 102 0.900 15.884 -17.036 -37.308 -99.200 -91.000 HIS 103 0.900 12.817 -25.018 -36.323 -99.200 -91.000 HIS 104 0.900 20.355 -25.541 -34.008 -99.200 -91.000 HIS 105 0.900 15.182 -24.966 -40.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5fA16 MET 1 HA 0.01 -0.11 0.24 -0.75 4.52 3.91 2k5fA16 MET 1 HB2 0.02 -0.05 0.08 -0.04 2.15 2.17 2k5fA16 MET 1 HB3 0.04 0.13 0.08 -0.04 2.03 2.24 2k5fA16 MET 1 HG2 0.02 0.16 -0.22 -0.04 2.63 2.55 2k5fA16 MET 1 HG3 0.01 -0.03 -0.01 -0.04 2.56 2.49 2k5fA16 MET 1 HE3 0.02 -0.00 -0.21 -0.04 2.10 1.86 2k5fA16 LYS 2 H 0.02 0.05 0.12 -0.55 8.42 8.05 2k5fA16 LYS 2 HA 0.02 0.32 0.75 -0.75 4.32 4.65 2k5fA16 LYS 2 HB2 0.02 -0.06 0.13 -0.04 1.87 1.92 2k5fA16 LYS 2 HB3 0.03 -0.18 0.10 -0.04 1.79 1.70 2k5fA16 LYS 2 HG2 0.01 -0.10 0.12 -0.04 1.46 1.45 2k5fA16 LYS 2 HG3 0.02 0.38 0.13 -0.04 1.46 1.95 2k5fA16 LYS 2 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 2k5fA16 LYS 2 HD3 0.01 -0.08 0.05 -0.04 1.68 1.62 2k5fA16 LYS 2 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 2k5fA16 LYS 2 HE3 0.01 0.10 -0.00 -0.04 2.99 3.06 2k5fA16 LEU 3 H 0.02 0.89 0.36 -0.55 8.37 9.09 2k5fA16 LEU 3 HA 0.03 0.04 0.46 -0.75 4.35 4.13 2k5fA16 LEU 3 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 2k5fA16 LEU 3 HB3 0.02 0.09 0.18 -0.04 1.64 1.88 2k5fA16 LEU 3 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 2k5fA16 LEU 3 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2k5fA16 LEU 3 HD23 -0.01 -0.02 -0.14 -0.04 0.89 0.69 2k5fA16 SER 4 H 0.05 0.41 -0.20 -0.55 8.46 8.18 2k5fA16 SER 4 HA 0.19 0.09 0.45 -0.75 4.49 4.46 2k5fA16 SER 4 HB2 0.07 0.04 0.02 -0.04 3.95 4.04 2k5fA16 SER 4 HB3 0.07 -0.11 -0.13 -0.04 3.93 3.73 2k5fA16 GLU 5 H 0.05 0.23 -0.78 -0.55 8.60 7.55 2k5fA16 GLU 5 HA 0.00 0.15 0.65 -0.75 4.29 4.34 2k5fA16 GLU 5 HB2 0.02 0.17 0.05 -0.04 2.09 2.29 2k5fA16 GLU 5 HB3 0.00 -0.01 0.08 -0.04 1.99 2.02 2k5fA16 GLU 5 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.32 2k5fA16 GLU 5 HG3 0.01 -0.08 -0.02 -0.04 2.34 2.21 2k5fA16 LEU 6 H 0.11 0.13 -0.44 -0.55 8.37 7.62 2k5fA16 LEU 6 HA 0.07 0.09 0.44 -0.75 4.35 4.19 2k5fA16 LEU 6 HB2 0.16 0.17 0.01 -0.04 1.64 1.93 2k5fA16 LEU 6 HB3 0.11 -0.19 0.02 -0.04 1.64 1.54 2k5fA16 LEU 6 HG 0.05 0.14 -0.05 -0.04 1.64 1.74 2k5fA16 LEU 6 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2k5fA16 LEU 6 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 2k5fA16 LYS 7 H 0.11 0.09 0.01 -0.55 8.42 8.08 2k5fA16 LYS 7 HA 0.04 0.23 0.81 -0.75 4.32 4.65 2k5fA16 LYS 7 HB2 0.03 0.01 0.16 -0.04 1.87 2.03 2k5fA16 LYS 7 HB3 -0.01 0.08 -0.13 -0.04 1.79 1.68 2k5fA16 LYS 7 HG2 0.02 0.01 -0.03 -0.04 1.46 1.42 2k5fA16 LYS 7 HG3 0.05 -0.13 0.01 -0.04 1.46 1.35 2k5fA16 LYS 7 HD2 0.06 0.18 -0.15 -0.04 1.69 1.75 2k5fA16 LYS 7 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 2k5fA16 LYS 7 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 2k5fA16 LYS 7 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2k5fA16 ALA 8 H 0.30 -0.01 -0.21 -0.55 8.40 7.93 2k5fA16 ALA 8 HA 0.10 -0.00 0.18 -0.75 4.34 3.87 2k5fA16 ALA 8 HB3 0.22 0.11 -0.10 -0.04 1.41 1.59 2k5fA16 GLY 9 H 0.05 0.87 0.31 -0.55 8.43 9.11 2k5fA16 GLY 9 HA2 0.06 -0.00 0.35 -0.51 4.01 3.90 2k5fA16 GLY 9 HA3 0.08 0.19 0.71 -0.51 4.01 4.48 2k5fA16 ASP 10 H 0.05 -0.00 -0.16 -0.55 8.40 7.74 2k5fA16 ASP 10 HA 0.04 0.24 0.72 -0.75 4.63 4.87 2k5fA16 ASP 10 HB2 0.05 -0.14 0.01 -0.04 2.71 2.59 2k5fA16 ASP 10 HB3 0.03 0.05 -0.10 -0.04 2.70 2.65 2k5fA16 ARG 11 H 0.03 0.26 0.16 -0.55 8.46 8.36 2k5fA16 ARG 11 HA -0.00 0.32 1.19 -0.75 4.34 5.10 2k5fA16 ARG 11 HB2 0.02 0.06 0.20 -0.04 1.90 2.13 2k5fA16 ARG 11 HB3 0.00 0.02 0.03 -0.04 1.80 1.81 2k5fA16 ARG 11 HG2 0.02 -0.03 -0.14 -0.04 1.67 1.47 2k5fA16 ARG 11 HG3 0.04 0.04 -0.15 -0.04 1.67 1.57 2k5fA16 ARG 11 HD2 0.05 0.05 0.01 -0.04 3.22 3.29 2k5fA16 ARG 11 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 2k5fA16 ALA 12 H -0.03 0.70 0.37 -0.55 8.40 8.90 2k5fA16 ALA 12 HA -0.08 0.11 1.05 -0.75 4.34 4.67 2k5fA16 ALA 12 HB3 -0.06 -0.02 -0.27 -0.04 1.41 1.02 2k5fA16 GLU 13 H -0.39 0.64 0.31 -0.55 8.60 8.62 2k5fA16 GLU 13 HA -0.13 0.32 1.12 -0.75 4.29 4.84 2k5fA16 GLU 13 HB2 -0.16 -0.01 -0.04 -0.04 2.09 1.84 2k5fA16 GLU 13 HB3 -0.80 -0.02 0.10 -0.04 1.99 1.23 2k5fA16 GLU 13 HG2 -0.06 0.01 -0.33 -0.04 2.34 1.91 2k5fA16 GLU 13 HG3 -0.05 0.08 -0.28 -0.04 2.34 2.04 2k5fA16 VAL 14 H -0.07 0.71 0.27 -0.55 8.24 8.60 2k5fA16 VAL 14 HA -0.04 0.10 0.61 -0.75 4.13 4.04 2k5fA16 VAL 14 HB -0.02 0.15 0.22 -0.04 2.12 2.43 2k5fA16 VAL 14 HG13 -0.00 -0.01 -0.37 -0.04 0.97 0.55 2k5fA16 VAL 14 HG23 -0.03 0.01 -0.09 -0.04 0.95 0.80 2k5fA16 THR 15 H 0.02 0.58 0.49 -0.55 8.28 8.82 2k5fA16 THR 15 HA 0.08 0.08 0.71 -0.75 4.39 4.51 2k5fA16 THR 15 HB 0.07 0.00 -0.06 -0.04 4.32 4.29 2k5fA16 THR 15 HG23 0.17 -0.01 -0.02 -0.04 1.22 1.32 2k5fA16 SER 16 H 0.03 0.45 0.24 -0.55 8.46 8.63 2k5fA16 SER 16 HA 0.01 0.06 0.52 -0.75 4.49 4.34 2k5fA16 SER 16 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.89 2k5fA16 SER 16 HB3 0.02 0.14 -0.08 -0.04 3.93 3.98 2k5fA16 VAL 17 H 0.01 0.20 0.05 -0.55 8.24 7.95 2k5fA16 VAL 17 HA 0.01 0.13 0.88 -0.75 4.13 4.39 2k5fA16 VAL 17 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 2k5fA16 VAL 17 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 2k5fA16 VAL 17 HG23 0.00 0.02 -0.27 -0.04 0.95 0.67 2k5fA16 ALA 18 H 0.01 0.39 -0.30 -0.55 8.40 7.96 2k5fA16 ALA 18 HA 0.01 0.12 0.85 -0.75 4.34 4.57 2k5fA16 ALA 18 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 2k5fA16 ALA 19 H 0.00 0.37 0.15 -0.55 8.40 8.37 2k5fA16 ALA 19 HA 0.00 0.11 0.49 -0.75 4.34 4.19 2k5fA16 ALA 19 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 2k5fA16 GLU 20 H 0.00 0.11 0.13 -0.55 8.60 8.29 2k5fA16 GLU 20 HA 0.00 0.21 0.55 -0.75 4.29 4.30 2k5fA16 GLU 20 HB2 0.00 -0.16 0.12 -0.04 2.09 2.01 2k5fA16 GLU 20 HB3 0.00 0.05 0.13 -0.04 1.99 2.13 2k5fA16 GLU 20 HG2 0.00 -0.03 0.13 -0.04 2.34 2.41 2k5fA16 GLU 20 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 2k5fA16 PRO 21 HA 0.00 0.15 0.38 -0.51 4.44 4.46 2k5fA16 PRO 21 HB2 0.00 0.06 0.03 -0.04 2.28 2.33 2k5fA16 PRO 21 HB3 0.00 0.11 0.15 -0.04 2.02 2.24 2k5fA16 PRO 21 HG2 0.00 -0.03 0.15 -0.04 2.03 2.11 2k5fA16 PRO 21 HG3 0.00 0.12 0.13 -0.04 2.03 2.24 2k5fA16 PRO 21 HD2 0.00 0.06 0.29 -0.04 3.68 3.99 2k5fA16 PRO 21 HD3 0.00 0.25 0.26 -0.04 3.65 4.12 2k5fA16 ALA 22 H 0.00 0.15 -0.11 -0.55 8.40 7.89 2k5fA16 ALA 22 HA 0.00 0.13 0.39 -0.75 4.34 4.11 2k5fA16 ALA 22 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 2k5fA16 VAL 23 H 0.00 0.05 -0.38 -0.55 8.24 7.36 2k5fA16 VAL 23 HA 0.00 0.11 0.45 -0.75 4.13 3.93 2k5fA16 VAL 23 HB 0.00 0.05 0.12 -0.04 2.12 2.25 2k5fA16 VAL 23 HG13 0.00 0.01 -0.10 -0.04 0.97 0.84 2k5fA16 VAL 23 HG23 0.00 -0.00 0.03 -0.04 0.95 0.93 2k5fA16 ARG 24 H 0.00 0.77 -0.10 -0.55 8.46 8.58 2k5fA16 ARG 24 HA 0.00 0.02 0.31 -0.75 4.34 3.92 2k5fA16 ARG 24 HB2 0.00 0.03 -0.08 -0.04 1.90 1.81 2k5fA16 ARG 24 HB3 0.00 0.06 0.12 -0.04 1.80 1.94 2k5fA16 ARG 24 HG2 0.00 -0.01 -0.20 -0.04 1.67 1.42 2k5fA16 ARG 24 HG3 0.00 0.00 -0.00 -0.04 1.67 1.63 2k5fA16 ARG 24 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 2k5fA16 ARG 24 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2k5fA16 ARG 25 H 0.00 0.58 -0.14 -0.55 8.46 8.36 2k5fA16 ARG 25 HA -0.00 0.05 0.43 -0.75 4.34 4.07 2k5fA16 ARG 25 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 2k5fA16 ARG 25 HB3 0.00 0.06 0.11 -0.04 1.80 1.93 2k5fA16 ARG 25 HG2 -0.00 0.00 -0.14 -0.04 1.67 1.49 2k5fA16 ARG 25 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.66 2k5fA16 ARG 25 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 2k5fA16 ARG 25 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.17 2k5fA16 ARG 26 H -0.00 0.35 -0.35 -0.55 8.46 7.90 2k5fA16 ARG 26 HA -0.00 0.03 0.44 -0.75 4.34 4.05 2k5fA16 ARG 26 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 2k5fA16 ARG 26 HB3 -0.00 0.08 0.27 -0.04 1.80 2.10 2k5fA16 ARG 26 HG2 -0.00 0.01 -0.25 -0.04 1.67 1.38 2k5fA16 ARG 26 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.64 2k5fA16 ARG 26 HD2 -0.00 -0.01 -0.00 -0.04 3.22 3.17 2k5fA16 ARG 26 HD3 -0.00 -0.06 0.01 -0.04 3.22 3.13 2k5fA16 LEU 27 H -0.00 0.61 -0.17 -0.55 8.37 8.26 2k5fA16 LEU 27 HA -0.01 0.01 0.50 -0.75 4.35 4.09 2k5fA16 LEU 27 HB2 -0.00 0.21 0.17 -0.04 1.64 1.97 2k5fA16 LEU 27 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 2k5fA16 LEU 27 HG -0.00 0.26 0.04 -0.04 1.64 1.90 2k5fA16 LEU 27 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 2k5fA16 LEU 27 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2k5fA16 MET 28 H -0.00 0.40 -0.20 -0.55 8.47 8.12 2k5fA16 MET 28 HA -0.00 0.09 0.16 -0.75 4.52 4.01 2k5fA16 MET 28 HB2 -0.00 0.08 0.19 -0.04 2.15 2.37 2k5fA16 MET 28 HB3 -0.00 -0.05 -0.03 -0.04 2.03 1.91 2k5fA16 MET 28 HG2 -0.00 -0.05 0.08 -0.04 2.63 2.62 2k5fA16 MET 28 HG3 -0.00 0.30 0.10 -0.04 2.56 2.92 2k5fA16 MET 28 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2k5fA16 ASP 29 H -0.00 0.60 -0.17 -0.55 8.40 8.28 2k5fA16 ASP 29 HA -0.00 0.02 0.41 -0.75 4.63 4.31 2k5fA16 ASP 29 HB2 -0.00 0.10 0.17 -0.04 2.71 2.93 2k5fA16 ASP 29 HB3 -0.00 -0.03 -0.03 -0.04 2.70 2.59 2k5fA16 LEU 30 H -0.00 0.27 -0.39 -0.55 8.37 7.70 2k5fA16 LEU 30 HA -0.01 0.04 0.54 -0.75 4.35 4.18 2k5fA16 LEU 30 HB2 -0.01 0.06 0.18 -0.04 1.64 1.83 2k5fA16 LEU 30 HB3 -0.01 -0.06 -0.00 -0.04 1.64 1.53 2k5fA16 LEU 30 HG -0.01 0.32 0.10 -0.04 1.64 2.02 2k5fA16 LEU 30 HD13 -0.01 -0.05 -0.02 -0.04 0.93 0.81 2k5fA16 LEU 30 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.83 2k5fA16 GLY 31 H -0.01 0.34 -0.08 -0.55 8.43 8.14 2k5fA16 GLY 31 HA2 -0.01 0.06 0.17 -0.51 4.01 3.73 2k5fA16 GLY 31 HA3 -0.01 0.18 0.68 -0.51 4.01 4.35 2k5fA16 LEU 32 H -0.01 0.57 0.15 -0.55 8.37 8.54 2k5fA16 LEU 32 HA -0.01 0.10 0.71 -0.75 4.35 4.40 2k5fA16 LEU 32 HB2 -0.01 0.00 -0.01 -0.04 1.64 1.57 2k5fA16 LEU 32 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 2k5fA16 LEU 32 HG -0.02 0.02 -0.10 -0.04 1.64 1.50 2k5fA16 LEU 32 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2k5fA16 LEU 32 HD23 -0.01 0.01 -0.29 -0.04 0.89 0.56 2k5fA16 VAL 33 H -0.01 0.26 0.07 -0.55 8.24 8.02 2k5fA16 VAL 33 HA -0.00 0.16 0.76 -0.75 4.13 4.30 2k5fA16 VAL 33 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 2k5fA16 VAL 33 HG13 -0.00 0.00 -0.23 -0.04 0.97 0.70 2k5fA16 VAL 33 HG23 -0.00 0.03 -0.27 -0.04 0.95 0.67 2k5fA16 ARG 34 H 0.00 0.13 0.07 -0.55 8.46 8.11 2k5fA16 ARG 34 HA 0.01 0.21 0.52 -0.75 4.34 4.32 2k5fA16 ARG 34 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 2k5fA16 ARG 34 HB3 0.01 -0.04 0.16 -0.04 1.80 1.89 2k5fA16 ARG 34 HG2 0.02 -0.03 -0.17 -0.04 1.67 1.45 2k5fA16 ARG 34 HG3 0.03 0.17 0.07 -0.04 1.67 1.90 2k5fA16 ARG 34 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 2k5fA16 ARG 34 HD3 0.02 0.01 0.08 -0.04 3.22 3.29 2k5fA16 GLY 35 H 0.01 0.70 0.36 -0.55 8.43 8.95 2k5fA16 GLY 35 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2k5fA16 GLY 35 HA3 0.01 0.16 0.82 -0.51 4.01 4.50 2k5fA16 ALA 36 H -0.01 0.41 -0.10 -0.55 8.40 8.16 2k5fA16 ALA 36 HA -0.01 0.10 0.70 -0.75 4.34 4.38 2k5fA16 ALA 36 HB3 -0.01 0.01 0.15 -0.04 1.41 1.51 2k5fA16 LYS 37 H -0.02 0.18 0.26 -0.55 8.42 8.29 2k5fA16 LYS 37 HA -0.05 0.28 1.13 -0.75 4.32 4.92 2k5fA16 LYS 37 HB2 -0.01 -0.05 0.18 -0.04 1.87 1.95 2k5fA16 LYS 37 HB3 -0.02 0.04 0.03 -0.04 1.79 1.79 2k5fA16 LYS 37 HG2 -0.03 -0.00 -0.11 -0.04 1.46 1.28 2k5fA16 LYS 37 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2k5fA16 LYS 37 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2k5fA16 LYS 37 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2k5fA16 LYS 37 HE2 0.01 0.08 0.03 -0.04 2.99 3.06 2k5fA16 LYS 37 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k5fA16 LEU 38 H -0.04 0.76 0.42 -0.55 8.37 8.95 2k5fA16 LEU 38 HA -0.02 0.21 1.18 -0.75 4.35 4.97 2k5fA16 LEU 38 HB2 -0.03 0.03 -0.24 -0.04 1.64 1.35 2k5fA16 LEU 38 HB3 -0.03 -0.06 -0.21 -0.04 1.64 1.30 2k5fA16 LEU 38 HG -0.03 -0.04 -0.27 -0.04 1.64 1.25 2k5fA16 LEU 38 HD13 -0.03 -0.01 -0.24 -0.04 0.93 0.61 2k5fA16 LEU 38 HD23 -0.04 0.07 -0.12 -0.04 0.89 0.75 2k5fA16 LYS 39 H -0.02 0.71 0.32 -0.55 8.42 8.87 2k5fA16 LYS 39 HA -0.01 0.33 1.09 -0.75 4.32 4.99 2k5fA16 LYS 39 HB2 0.00 0.02 -0.04 -0.04 1.87 1.81 2k5fA16 LYS 39 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 2k5fA16 LYS 39 HG2 -0.00 0.00 -0.48 -0.04 1.46 0.94 2k5fA16 LYS 39 HG3 0.02 0.05 -0.26 -0.04 1.46 1.23 2k5fA16 LYS 39 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 2k5fA16 LYS 39 HD3 -0.00 -0.07 -0.08 -0.04 1.68 1.50 2k5fA16 LYS 39 HE2 0.02 0.00 -0.08 -0.04 2.99 2.89 2k5fA16 LYS 39 HE3 0.03 0.07 -0.07 -0.04 2.99 2.98 2k5fA16 VAL 40 H -0.01 0.68 0.25 -0.55 8.24 8.61 2k5fA16 VAL 40 HA -0.10 0.05 0.70 -0.75 4.13 4.03 2k5fA16 VAL 40 HB 0.02 -0.16 0.20 -0.04 2.12 2.14 2k5fA16 VAL 40 HG13 -0.18 0.02 -0.24 -0.04 0.97 0.53 2k5fA16 VAL 40 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 2k5fA16 LEU 41 H -0.12 0.58 0.50 -0.55 8.37 8.78 2k5fA16 LEU 41 HA -0.02 0.09 0.60 -0.75 4.35 4.27 2k5fA16 LEU 41 HB2 -0.07 0.01 0.11 -0.04 1.64 1.64 2k5fA16 LEU 41 HB3 -0.03 -0.00 -0.01 -0.04 1.64 1.55 2k5fA16 LEU 41 HG -0.05 -0.03 0.03 -0.04 1.64 1.55 2k5fA16 LEU 41 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2k5fA16 LEU 41 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.72 2k5fA16 ARG 42 H -0.17 0.42 0.33 -0.55 8.46 8.49 2k5fA16 ARG 42 HA 0.03 0.22 0.85 -0.75 4.34 4.68 2k5fA16 ARG 42 HB2 -0.01 0.01 -0.30 -0.04 1.90 1.56 2k5fA16 ARG 42 HB3 -0.03 -0.07 -0.10 -0.04 1.80 1.55 2k5fA16 ARG 42 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 2k5fA16 ARG 42 HG3 0.06 0.11 0.04 -0.04 1.67 1.84 2k5fA16 ARG 42 HD2 0.06 0.01 0.03 -0.04 3.22 3.27 2k5fA16 ARG 42 HD3 0.07 0.07 0.13 -0.04 3.22 3.46 2k5fA16 PHE 43 H 0.20 0.27 0.15 -0.55 8.34 8.41 2k5fA16 PHE 43 HA 0.01 0.11 0.94 -0.75 4.62 4.92 2k5fA16 PHE 43 HB2 0.01 0.02 0.05 -0.04 3.15 3.20 2k5fA16 PHE 43 HB3 0.01 0.01 0.02 -0.04 3.06 3.07 2k5fA16 PHE 43 HD2 0.01 -0.00 -0.13 -0.04 7.28 7.11 2k5fA16 PHE 43 HE2 0.01 -0.07 -0.20 -0.04 7.38 7.07 2k5fA16 PHE 43 HZ 0.01 0.09 -0.28 -0.04 7.32 7.09 2k5fA16 ALA 44 H 0.11 0.48 0.11 -0.55 8.40 8.55 2k5fA16 ALA 44 HA 0.06 0.15 0.49 -0.75 4.34 4.28 2k5fA16 ALA 44 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 2k5fA16 PRO 45 HA 0.04 0.12 0.33 -0.51 4.44 4.43 2k5fA16 PRO 45 HB2 0.02 0.04 0.11 -0.04 2.28 2.41 2k5fA16 PRO 45 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 2k5fA16 PRO 45 HG2 0.03 0.04 0.02 -0.04 2.03 2.07 2k5fA16 PRO 45 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2k5fA16 PRO 45 HD2 0.03 0.08 0.20 -0.04 3.68 3.96 2k5fA16 PRO 45 HD3 0.04 0.17 0.19 -0.04 3.65 4.01 2k5fA16 LEU 46 H 0.05 -0.02 -1.18 -0.55 8.37 6.67 2k5fA16 LEU 46 HA 0.02 0.23 0.83 -0.75 4.35 4.68 2k5fA16 LEU 46 HB2 0.03 0.13 0.03 -0.04 1.64 1.79 2k5fA16 LEU 46 HB3 0.02 -0.01 0.16 -0.04 1.64 1.76 2k5fA16 LEU 46 HG 0.02 -0.09 -0.37 -0.04 1.64 1.16 2k5fA16 LEU 46 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2k5fA16 LEU 46 HD23 0.02 0.06 0.01 -0.04 0.89 0.93 2k5fA16 GLY 47 H 0.07 0.61 0.02 -0.55 8.43 8.59 2k5fA16 GLY 47 HA2 0.10 0.06 0.30 -0.51 4.01 3.96 2k5fA16 GLY 47 HA3 0.04 0.10 0.46 -0.51 4.01 4.10 2k5fA16 ASP 48 H 0.08 0.05 -0.42 -0.55 8.40 7.55 2k5fA16 ASP 48 HA 0.07 -0.05 0.52 -0.75 4.63 4.41 2k5fA16 ASP 48 HB2 0.05 0.07 -0.04 -0.04 2.71 2.76 2k5fA16 ASP 48 HB3 0.04 0.14 -0.15 -0.04 2.70 2.69 2k5fA16 PRO 49 HA 0.03 -0.07 0.43 -0.51 4.44 4.31 2k5fA16 PRO 49 HB2 -0.01 0.15 0.02 -0.04 2.28 2.40 2k5fA16 PRO 49 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 2k5fA16 PRO 49 HG2 -0.00 0.03 -0.11 -0.04 2.03 1.91 2k5fA16 PRO 49 HG3 0.00 0.06 -0.01 -0.04 2.03 2.04 2k5fA16 PRO 49 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2k5fA16 PRO 49 HD3 0.02 0.12 0.20 -0.04 3.65 3.94 2k5fA16 ILE 50 H -0.02 0.75 0.32 -0.55 8.25 8.76 2k5fA16 ILE 50 HA -0.16 0.17 1.03 -0.75 4.18 4.46 2k5fA16 ILE 50 HB -0.08 -0.05 -0.00 -0.04 1.89 1.71 2k5fA16 ILE 50 HG12 0.17 0.10 -0.14 -0.04 1.49 1.57 2k5fA16 ILE 50 HG13 0.06 -0.21 -0.23 -0.04 1.21 0.79 2k5fA16 ILE 50 HG23 -0.55 0.03 -0.17 -0.04 0.93 0.21 2k5fA16 ILE 50 HD13 0.16 0.03 -0.08 -0.04 0.88 0.94 2k5fA16 GLU 51 H -0.24 0.71 0.29 -0.55 8.60 8.81 2k5fA16 GLU 51 HA -0.08 0.21 0.85 -0.75 4.29 4.52 2k5fA16 GLU 51 HB2 -0.10 -0.15 0.24 -0.04 2.09 2.04 2k5fA16 GLU 51 HB3 -0.06 0.04 -0.01 -0.04 1.99 1.92 2k5fA16 GLU 51 HG2 -0.06 -0.04 -0.22 -0.04 2.34 1.97 2k5fA16 GLU 51 HG3 -0.04 0.01 -0.12 -0.04 2.34 2.15 2k5fA16 VAL 52 H -0.07 0.71 0.34 -0.55 8.24 8.67 2k5fA16 VAL 52 HA -0.09 0.07 1.12 -0.75 4.13 4.48 2k5fA16 VAL 52 HB -0.06 0.01 -0.22 -0.04 2.12 1.82 2k5fA16 VAL 52 HG13 -0.12 -0.03 -0.28 -0.04 0.97 0.50 2k5fA16 VAL 52 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2k5fA16 ASN 53 H -0.04 0.76 0.29 -0.55 8.53 8.99 2k5fA16 ASN 53 HA -0.02 0.21 0.82 -0.75 4.76 5.02 2k5fA16 ASN 53 HB2 -0.02 0.01 0.03 -0.04 2.88 2.86 2k5fA16 ASN 53 HB3 -0.02 -0.03 0.25 -0.04 2.79 2.95 2k5fA16 ASN 53 HD21 -0.01 0.01 -0.14 -0.04 7.03 6.85 2k5fA16 ASN 53 HD22 -0.01 -0.07 -0.11 -0.04 7.74 7.51 2k5fA16 CYS 54 H -0.02 0.85 0.21 -0.55 8.50 8.99 2k5fA16 CYS 54 HA -0.02 0.09 0.93 -0.75 4.58 4.83 2k5fA16 CYS 54 HB2 -0.03 -0.07 -0.18 -0.04 2.97 2.66 2k5fA16 CYS 54 HB3 -0.02 0.06 -0.01 -0.04 2.97 2.96 2k5fA16 ASN 55 H -0.01 0.45 0.25 -0.55 8.53 8.67 2k5fA16 ASN 55 HA -0.01 0.06 0.40 -0.75 4.76 4.46 2k5fA16 ASN 55 HB2 -0.01 0.05 -0.23 -0.04 2.88 2.66 2k5fA16 ASN 55 HB3 -0.01 0.10 0.23 -0.04 2.79 3.08 2k5fA16 ASN 55 HD21 -0.01 0.17 0.09 -0.04 7.03 7.24 2k5fA16 ASN 55 HD22 -0.00 -0.03 0.06 -0.04 7.74 7.72 2k5fA16 GLY 56 H -0.01 0.06 -0.44 -0.55 8.43 7.49 2k5fA16 GLY 56 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 2k5fA16 GLY 56 HA3 -0.01 0.20 0.72 -0.51 4.01 4.41 2k5fA16 MET 57 H -0.01 0.47 -0.52 -0.55 8.47 7.87 2k5fA16 MET 57 HA -0.01 0.09 0.75 -0.75 4.52 4.60 2k5fA16 MET 57 HB2 -0.01 0.20 0.09 -0.04 2.15 2.39 2k5fA16 MET 57 HB3 -0.01 -0.03 -0.10 -0.04 2.03 1.85 2k5fA16 MET 57 HG2 -0.01 0.11 0.05 -0.04 2.63 2.75 2k5fA16 MET 57 HG3 -0.01 -0.07 -0.00 -0.04 2.56 2.43 2k5fA16 MET 57 HE3 -0.01 0.09 0.13 -0.04 2.10 2.27 2k5fA16 LEU 58 H -0.01 0.18 0.14 -0.55 8.37 8.13 2k5fA16 LEU 58 HA -0.02 0.10 0.71 -0.75 4.35 4.38 2k5fA16 LEU 58 HB2 -0.01 -0.01 0.19 -0.04 1.64 1.77 2k5fA16 LEU 58 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.54 2k5fA16 LEU 58 HG -0.01 0.04 0.06 -0.04 1.64 1.69 2k5fA16 LEU 58 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.87 2k5fA16 LEU 58 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 2k5fA16 LEU 59 H -0.03 0.81 0.46 -0.55 8.37 9.06 2k5fA16 LEU 59 HA -0.02 0.14 0.89 -0.75 4.35 4.61 2k5fA16 LEU 59 HB2 -0.03 -0.06 0.06 -0.04 1.64 1.57 2k5fA16 LEU 59 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 2k5fA16 LEU 59 HG -0.02 0.08 0.01 -0.04 1.64 1.66 2k5fA16 LEU 59 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.69 2k5fA16 LEU 59 HD23 -0.01 0.01 -0.46 -0.04 0.89 0.38 2k5fA16 THR 60 H -0.02 0.22 0.16 -0.55 8.28 8.09 2k5fA16 THR 60 HA -0.04 0.34 1.10 -0.75 4.39 5.04 2k5fA16 THR 60 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 2k5fA16 THR 60 HG23 -0.01 -0.01 -0.17 -0.04 1.22 0.99 2k5fA16 MET 61 H -0.03 0.54 0.28 -0.55 8.47 8.71 2k5fA16 MET 61 HA -0.01 0.20 0.85 -0.75 4.52 4.81 2k5fA16 MET 61 HB2 -0.01 -0.12 0.11 -0.04 2.15 2.09 2k5fA16 MET 61 HB3 -0.01 0.09 -0.12 -0.04 2.03 1.95 2k5fA16 MET 61 HG2 -0.02 0.03 -0.15 -0.04 2.63 2.45 2k5fA16 MET 61 HG3 -0.03 0.08 -0.10 -0.04 2.56 2.47 2k5fA16 MET 61 HE3 -0.03 0.02 -0.18 -0.04 2.10 1.87 2k5fA16 ARG 62 H 0.00 0.14 0.19 -0.55 8.46 8.24 2k5fA16 ARG 62 HA 0.01 0.13 0.65 -0.75 4.34 4.39 2k5fA16 ARG 62 HB2 0.01 -0.12 0.11 -0.04 1.90 1.86 2k5fA16 ARG 62 HB3 0.02 0.05 0.16 -0.04 1.80 1.98 2k5fA16 ARG 62 HG2 0.00 0.01 0.10 -0.04 1.67 1.74 2k5fA16 ARG 62 HG3 0.01 0.08 0.04 -0.04 1.67 1.76 2k5fA16 ARG 62 HD2 0.00 -0.11 -0.36 -0.04 3.22 2.72 2k5fA16 ARG 62 HD3 0.00 0.10 -0.05 -0.04 3.22 3.23 2k5fA16 ARG 63 H 0.03 0.21 0.24 -0.55 8.46 8.40 2k5fA16 ARG 63 HA 0.06 0.13 0.43 -0.75 4.34 4.21 2k5fA16 ARG 63 HB2 0.07 0.31 0.24 -0.04 1.90 2.49 2k5fA16 ARG 63 HB3 0.04 -0.07 0.12 -0.04 1.80 1.84 2k5fA16 ARG 63 HG2 0.04 -0.09 -0.14 -0.04 1.67 1.44 2k5fA16 ARG 63 HG3 0.07 0.09 0.09 -0.04 1.67 1.89 2k5fA16 ARG 63 HD2 0.04 0.15 0.03 -0.04 3.22 3.39 2k5fA16 ARG 63 HD3 0.03 -0.07 -0.04 -0.04 3.22 3.10 2k5fA16 ASN 64 H 0.02 0.06 -0.21 -0.55 8.53 7.85 2k5fA16 ASN 64 HA 0.02 0.14 0.34 -0.75 4.76 4.50 2k5fA16 ASN 64 HB2 0.01 -0.03 0.00 -0.04 2.88 2.83 2k5fA16 ASN 64 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 2k5fA16 ASN 64 HD21 0.01 0.00 0.02 -0.04 7.03 7.03 2k5fA16 ASN 64 HD22 0.01 0.06 0.03 -0.04 7.74 7.80 2k5fA16 GLU 65 H 0.01 0.13 -0.34 -0.55 8.60 7.85 2k5fA16 GLU 65 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2k5fA16 GLU 65 HB2 0.01 0.11 0.09 -0.04 2.09 2.26 2k5fA16 GLU 65 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2k5fA16 GLU 65 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 2k5fA16 GLU 65 HG3 0.01 -0.11 0.08 -0.04 2.34 2.28 2k5fA16 ALA 66 H 0.02 0.39 -0.14 -0.55 8.40 8.12 2k5fA16 ALA 66 HA 0.02 0.03 0.36 -0.75 4.34 4.00 2k5fA16 ALA 66 HB3 0.04 0.02 -0.08 -0.04 1.41 1.35 2k5fA16 GLU 67 H 0.02 0.40 -0.37 -0.55 8.60 8.11 2k5fA16 GLU 67 HA 0.02 -0.02 0.57 -0.75 4.29 4.11 2k5fA16 GLU 67 HB2 0.01 0.23 0.17 -0.04 2.09 2.45 2k5fA16 GLU 67 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 2k5fA16 GLU 67 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 2k5fA16 GLU 67 HG3 0.03 0.30 0.03 -0.04 2.34 2.65 2k5fA16 GLY 68 H 0.01 0.24 -0.12 -0.55 8.43 8.02 2k5fA16 GLY 68 HA2 0.01 -0.00 0.50 -0.51 4.01 4.00 2k5fA16 GLY 68 HA3 0.01 0.38 0.48 -0.51 4.01 4.36 2k5fA16 ILE 69 H 0.01 0.25 -0.22 -0.55 8.25 7.74 2k5fA16 ILE 69 HA 0.01 0.02 0.64 -0.75 4.18 4.09 2k5fA16 ILE 69 HB 0.01 -0.06 0.14 -0.04 1.89 1.93 2k5fA16 ILE 69 HG12 0.00 -0.08 -0.06 -0.04 1.49 1.32 2k5fA16 ILE 69 HG13 0.01 0.42 0.08 -0.04 1.21 1.67 2k5fA16 ILE 69 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.70 2k5fA16 ILE 69 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.63 2k5fA16 THR 70 H 0.01 0.66 0.46 -0.55 8.28 8.86 2k5fA16 THR 70 HA 0.02 0.24 1.00 -0.75 4.39 4.90 2k5fA16 THR 70 HB 0.03 -0.16 0.19 -0.04 4.32 4.33 2k5fA16 THR 70 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 2k5fA16 VAL 71 H 0.03 0.88 0.31 -0.55 8.24 8.90 2k5fA16 VAL 71 HA -0.02 0.08 1.02 -0.75 4.13 4.46 2k5fA16 VAL 71 HB -0.09 -0.05 -0.18 -0.04 2.12 1.76 2k5fA16 VAL 71 HG13 -0.02 -0.04 -0.40 -0.04 0.97 0.47 2k5fA16 VAL 71 HG23 0.00 -0.00 -0.40 -0.04 0.95 0.51 2k5fA16 HIS 72 H -0.32 0.47 0.29 -0.55 8.41 8.30 2k5fA16 HIS 72 HA 0.01 0.21 0.79 -0.75 4.63 4.88 2k5fA16 HIS 72 HB2 0.00 0.04 0.04 -0.04 3.26 3.30 2k5fA16 HIS 72 HB3 0.00 0.08 -0.01 -0.04 3.20 3.23 2k5fA16 HIS 72 HD2 0.00 0.04 -0.19 -0.04 6.97 6.78 2k5fA16 HIS 72 HE1 0.00 0.00 -0.11 -0.04 7.75 7.60 2k5fA16 ILE 73 H 0.07 0.18 0.08 -0.55 8.25 8.03 2k5fA16 ILE 73 HA -0.01 0.07 0.46 -0.75 4.18 3.95 2k5fA16 ILE 73 HB 0.03 -0.01 0.07 -0.04 1.89 1.95 2k5fA16 ILE 73 HG12 0.02 -0.03 -0.15 -0.04 1.49 1.28 2k5fA16 ILE 73 HG13 0.03 -0.01 -0.05 -0.04 1.21 1.14 2k5fA16 ILE 73 HG23 0.02 0.01 -0.22 -0.04 0.93 0.69 2k5fA16 ILE 73 HD13 0.02 0.01 -0.07 -0.04 0.88 0.81 2k5fA16 LEU 74 H -0.00 0.76 0.46 -0.55 8.37 9.04 2k5fA16 LEU 74 HA 0.06 0.02 0.64 -0.75 4.35 4.32 2k5fA16 LEU 74 HB2 0.01 0.06 0.18 -0.04 1.64 1.84 2k5fA16 LEU 74 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 2k5fA16 LEU 74 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 2k5fA16 LEU 74 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.73 2k5fA16 LEU 74 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 2k5fA16 ALA 75 H 0.03 0.34 0.07 -0.55 8.40 8.29 2k5fA16 ALA 75 HA -0.00 0.21 0.45 -0.75 4.34 4.24 2k5fA16 ALA 75 HB3 -0.01 0.02 -0.09 -0.04 1.41 1.29 2k5fA16 GLY 76 H 0.01 0.11 0.01 -0.55 8.43 8.02 2k5fA16 GLY 76 HA2 -0.00 0.08 0.43 -0.51 4.01 4.01 2k5fA16 GLY 76 HA3 0.00 0.00 0.33 -0.51 4.01 3.83 2k5fA16 ASP 77 H -0.01 0.18 -0.05 -0.55 8.40 7.98 2k5fA16 ASP 77 HA -0.03 0.14 0.52 -0.75 4.63 4.51 2k5fA16 ASP 77 HB2 -0.01 0.06 -0.12 -0.04 2.71 2.59 2k5fA16 ASP 77 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 2k5fA16 GLU 78 H -0.07 0.12 0.02 -0.55 8.60 8.11 2k5fA16 GLU 78 HA -0.19 -0.06 0.36 -0.75 4.29 3.65 2k5fA16 GLU 78 HB2 -0.05 -0.04 -0.04 -0.04 2.09 1.92 2k5fA16 GLU 78 HB3 -0.03 0.26 0.23 -0.04 1.99 2.41 2k5fA16 GLU 78 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.24 2k5fA16 GLU 78 HG3 -0.09 -0.05 0.01 -0.04 2.34 2.17 2k5fA16 GLY 79 H -0.27 0.07 -0.09 -0.55 8.43 7.60 2k5fA16 GLY 79 HA2 -0.10 0.19 0.61 -0.51 4.01 4.19 2k5fA16 GLY 79 HA3 -0.09 0.06 0.25 -0.51 4.01 3.73 2k5fA16 HIS 80 H -0.31 0.09 0.03 -0.55 8.41 7.68 2k5fA16 HIS 80 HA -0.14 0.13 0.56 -0.75 4.63 4.42 2k5fA16 HIS 80 HB2 -0.35 0.04 0.08 -0.04 3.26 2.99 2k5fA16 HIS 80 HB3 -0.12 -0.06 0.11 -0.04 3.20 3.08 2k5fA16 HIS 80 HD2 -0.04 0.05 0.02 -0.04 6.97 6.97 2k5fA16 HIS 80 HE1 0.04 0.02 0.01 -0.04 7.75 7.77 2k5fA16 PRO 81 HA -0.05 0.18 0.41 -0.51 4.44 4.47 2k5fA16 PRO 81 HB2 0.02 -0.02 -0.08 -0.04 2.28 2.16 2k5fA16 PRO 81 HB3 -0.01 0.08 0.07 -0.04 2.02 2.12 2k5fA16 PRO 81 HG2 0.00 -0.05 0.01 -0.04 2.03 1.94 2k5fA16 PRO 81 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 2k5fA16 PRO 81 HD2 0.05 0.04 0.24 -0.04 3.68 3.97 2k5fA16 PRO 81 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 2k5fA16 HIS 82 H -0.04 0.01 -0.32 -0.55 8.41 7.51 2k5fA16 HIS 82 HA 0.07 -0.02 0.23 -0.75 4.63 4.16 2k5fA16 HIS 82 HB2 0.06 0.24 -0.12 -0.04 3.26 3.41 2k5fA16 HIS 82 HB3 0.06 -0.04 0.18 -0.04 3.20 3.36 2k5fA16 HIS 82 HD2 0.10 -0.04 -0.01 -0.04 6.97 6.98 2k5fA16 HIS 82 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 2k5fA16 GLY 83 H 0.12 -0.06 -0.43 -0.55 8.43 7.51 2k5fA16 GLY 83 HA2 0.17 0.19 0.74 -0.51 4.01 4.59 2k5fA16 GLY 83 HA3 0.14 0.03 0.25 -0.51 4.01 3.93 2k5fA16 TRP 84 H 0.22 0.27 0.12 -0.55 7.97 8.02 2k5fA16 TRP 84 HA 0.02 0.15 0.69 -0.75 4.62 4.73 2k5fA16 TRP 84 HB2 0.02 0.05 -0.27 -0.04 3.23 2.99 2k5fA16 TRP 84 HB3 0.03 -0.05 -0.06 -0.04 3.23 3.11 2k5fA16 TRP 84 HD1 0.03 -0.07 -0.29 -0.04 7.22 6.84 2k5fA16 TRP 84 HE1 0.02 -0.03 -0.01 -0.04 10.20 10.14 2k5fA16 TRP 84 HE3 0.01 0.11 0.08 -0.04 7.59 7.76 2k5fA16 TRP 84 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 2k5fA16 TRP 84 HZ3 -0.00 -0.02 0.03 -0.04 7.13 7.09 2k5fA16 TRP 84 HH2 0.00 -0.03 0.02 -0.04 7.19 7.13 2k5fA16 PRO 85 HA -0.09 0.05 0.59 -0.51 4.44 4.48 2k5fA16 PRO 85 HB2 -0.28 0.04 0.10 -0.04 2.28 2.10 2k5fA16 PRO 85 HB3 -0.18 0.04 0.10 -0.04 2.02 1.94 2k5fA16 PRO 85 HG2 -0.58 0.03 0.10 -0.04 2.03 1.54 2k5fA16 PRO 85 HG3 -0.33 0.02 0.05 -0.04 2.03 1.74 2k5fA16 PRO 85 HD2 -2.08 0.11 0.21 -0.04 3.68 1.87 2k5fA16 PRO 85 HD3 -0.73 0.13 0.20 -0.04 3.65 3.20 2k5fA16 GLY 86 H 0.04 0.14 0.20 -0.55 8.43 8.26 2k5fA16 GLY 86 HA2 0.19 0.15 0.73 -0.51 4.01 4.57 2k5fA16 GLY 86 HA3 0.13 -0.00 0.31 -0.51 4.01 3.94 2k5fA16 PHE 87 H 0.21 -0.01 0.13 -0.55 8.34 8.12 2k5fA16 PHE 87 HA -0.02 0.26 0.94 -0.75 4.62 5.05 2k5fA16 PHE 87 HB2 0.02 0.04 -0.03 -0.04 3.15 3.13 2k5fA16 PHE 87 HB3 0.02 -0.14 0.10 -0.04 3.06 3.01 2k5fA16 PHE 87 HD2 -0.01 -0.05 -0.22 -0.04 7.28 6.97 2k5fA16 PHE 87 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.23 2k5fA16 PHE 87 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2k5fA16 ARG 88 H 0.23 -0.05 0.11 -0.55 8.46 8.20 2k5fA16 ARG 88 HA 0.10 -0.07 0.42 -0.75 4.34 4.05 2k5fA16 ARG 88 HB2 -0.01 0.17 -0.28 -0.04 1.90 1.74 2k5fA16 ARG 88 HB3 0.08 0.05 0.03 -0.04 1.80 1.92 2k5fA16 ARG 88 HG2 0.07 0.04 -0.05 -0.04 1.67 1.68 2k5fA16 ARG 88 HG3 0.05 0.03 0.02 -0.04 1.67 1.74 2k5fA16 ARG 88 HD2 0.09 -0.08 0.05 -0.04 3.22 3.23 2k5fA16 ARG 88 HD3 0.07 -0.03 -0.17 -0.04 3.22 3.05 2k5fA16 ARG 89 H 0.12 0.06 0.12 -0.55 8.46 8.20 2k5fA16 ARG 89 HA 0.13 0.21 0.79 -0.75 4.34 4.72 2k5fA16 ARG 89 HB2 0.09 -0.05 0.14 -0.04 1.90 2.03 2k5fA16 ARG 89 HB3 0.17 0.02 0.05 -0.04 1.80 2.00 2k5fA16 ARG 89 HG2 0.08 -0.06 0.07 -0.04 1.67 1.72 2k5fA16 ARG 89 HG3 0.05 0.06 -0.20 -0.04 1.67 1.53 2k5fA16 ARG 89 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 2k5fA16 ARG 89 HD3 0.05 0.00 0.01 -0.04 3.22 3.24 2k5fA16 ARG 90 H 0.05 0.13 0.12 -0.55 8.46 8.21 2k5fA16 ARG 90 HA -0.00 0.03 0.28 -0.75 4.34 3.89 2k5fA16 ARG 90 HB2 0.00 -0.06 -0.11 -0.04 1.90 1.69 2k5fA16 ARG 90 HB3 -0.02 0.17 0.14 -0.04 1.80 2.05 2k5fA16 ARG 90 HG2 -0.05 0.01 0.15 -0.04 1.67 1.74 2k5fA16 ARG 90 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2k5fA16 ARG 90 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 2k5fA16 ARG 90 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2k5fA16 HIS 91 H 0.04 0.03 -0.27 -0.55 8.41 7.67 2k5fA16 HIS 91 HA -0.26 0.12 0.28 -0.75 4.63 4.02 2k5fA16 HIS 91 HB2 -0.17 0.18 -0.06 -0.04 3.26 3.17 2k5fA16 HIS 91 HB3 -0.14 -0.05 0.16 -0.04 3.20 3.12 2k5fA16 HIS 91 HD2 -0.07 -0.05 -0.05 -0.04 6.97 6.76 2k5fA16 HIS 91 HE1 0.07 -0.00 -0.04 -0.04 7.75 7.73 2k5fA16 ARG 92 H -0.38 0.50 0.24 -0.55 8.46 8.27 2k5fA16 ARG 92 HA -0.20 0.09 0.58 -0.75 4.34 4.06 2k5fA16 ARG 92 HB2 -0.07 0.03 -0.18 -0.04 1.90 1.65 2k5fA16 ARG 92 HB3 -0.10 0.01 -0.02 -0.04 1.80 1.64 2k5fA16 ARG 92 HG2 -0.05 -0.03 -0.48 -0.04 1.67 1.07 2k5fA16 ARG 92 HG3 -0.02 0.03 -0.08 -0.04 1.67 1.56 2k5fA16 ARG 92 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.04 2k5fA16 ARG 92 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.06 2k5fA16 PHE 93 H -0.11 0.17 0.03 -0.55 8.34 7.87 2k5fA16 PHE 93 HA -0.09 0.09 0.79 -0.75 4.62 4.65 2k5fA16 PHE 93 HB2 -0.06 -0.01 0.18 -0.04 3.15 3.21 2k5fA16 PHE 93 HB3 -0.07 0.06 0.06 -0.04 3.06 3.08 2k5fA16 PHE 93 HD2 -0.09 0.01 0.01 -0.04 7.28 7.17 2k5fA16 PHE 93 HE2 -0.04 0.02 -0.04 -0.04 7.38 7.28 2k5fA16 PHE 93 HZ -0.07 0.02 -0.04 -0.04 7.32 7.19 2k5fA16 GLY 94 H 0.01 0.16 0.17 -0.55 8.43 8.22 2k5fA16 GLY 94 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 2k5fA16 GLY 94 HA3 0.00 0.02 0.26 -0.51 4.01 3.78 2k5fA16 LYS 95 H 0.01 0.19 0.15 -0.55 8.42 8.21 2k5fA16 LYS 95 HA 0.01 0.15 0.83 -0.75 4.32 4.55 2k5fA16 LYS 95 HB2 0.01 0.06 -0.04 -0.04 1.87 1.86 2k5fA16 LYS 95 HB3 0.00 -0.03 0.07 -0.04 1.79 1.79 2k5fA16 LYS 95 HG2 -0.00 0.22 -0.14 -0.04 1.46 1.51 2k5fA16 LYS 95 HG3 0.00 -0.03 0.07 -0.04 1.46 1.45 2k5fA16 LYS 95 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 2k5fA16 LYS 95 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2k5fA16 LYS 95 HE2 -0.01 0.05 -0.00 -0.04 2.99 2.98 2k5fA16 LYS 95 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2k5fA16 ARG 96 H 0.00 0.12 0.09 -0.55 8.46 8.12 2k5fA16 ARG 96 HA 0.00 0.03 0.35 -0.75 4.34 3.96 2k5fA16 ARG 96 HB2 0.00 0.02 0.05 -0.04 1.90 1.93 2k5fA16 ARG 96 HB3 0.00 0.01 0.09 -0.04 1.80 1.86 2k5fA16 ARG 96 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2k5fA16 ARG 96 HG3 0.00 0.06 -0.38 -0.04 1.67 1.30 2k5fA16 ARG 96 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 2k5fA16 ARG 96 HD3 0.01 0.02 -0.04 -0.04 3.22 3.16 2k5fA16 ALA 97 H -0.00 0.08 0.15 -0.55 8.40 8.08 2k5fA16 ALA 97 HA -0.01 0.06 0.43 -0.75 4.34 4.06 2k5fA16 ALA 97 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2k5fA16 LEU 98 H -0.02 0.20 0.20 -0.55 8.37 8.20 2k5fA16 LEU 98 HA -0.04 0.15 0.86 -0.75 4.35 4.57 2k5fA16 LEU 98 HB2 -0.01 0.10 -0.02 -0.04 1.64 1.67 2k5fA16 LEU 98 HB3 -0.03 -0.03 0.14 -0.04 1.64 1.69 2k5fA16 LEU 98 HG -0.00 -0.01 -0.05 -0.04 1.64 1.53 2k5fA16 LEU 98 HD13 -0.05 -0.01 -0.36 -0.04 0.93 0.47 2k5fA16 LEU 98 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.78 2k5fA16 GLU 99 H -0.07 0.24 0.08 -0.55 8.60 8.30 2k5fA16 GLU 99 HA -0.04 0.13 0.96 -0.75 4.29 4.59 2k5fA16 GLU 99 HB2 -0.04 -0.02 -0.03 -0.04 2.09 1.96 2k5fA16 GLU 99 HB3 -0.08 0.01 0.10 -0.04 1.99 1.98 2k5fA16 GLU 99 HG2 -0.07 0.11 -0.10 -0.04 2.34 2.24 2k5fA16 GLU 99 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 2k5fA16 HIS 100 H 0.02 0.11 0.09 -0.55 8.41 8.08 2k5fA16 HIS 100 HA -0.25 -0.02 0.18 -0.75 4.63 3.78 2k5fA16 HIS 100 HB2 -0.07 -0.01 0.11 -0.04 3.26 3.26 2k5fA16 HIS 100 HB3 -0.07 0.03 0.04 -0.04 3.20 3.16 2k5fA16 HIS 100 HD2 0.00 -0.04 0.05 -0.04 6.97 6.95 2k5fA16 HIS 100 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.59 2k5fA16 HIS 101 H -0.39 0.03 0.14 -0.55 8.41 7.64 2k5fA16 HIS 101 HA -0.29 0.10 0.40 -0.75 4.63 4.08 2k5fA16 HIS 101 HB2 -0.23 0.01 0.03 -0.04 3.26 3.03 2k5fA16 HIS 101 HB3 -0.11 -0.02 0.15 -0.04 3.20 3.17 2k5fA16 HIS 101 HD2 -0.03 0.00 0.04 -0.04 6.97 6.93 2k5fA16 HIS 101 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2k5fA16 HIS 102 H -0.03 0.07 0.17 -0.55 8.41 8.08 2k5fA16 HIS 102 HA -0.02 0.14 0.57 -0.75 4.63 4.56 2k5fA16 HIS 102 HB2 -0.07 -0.03 0.07 -0.04 3.26 3.19 2k5fA16 HIS 102 HB3 -0.10 0.04 0.06 -0.04 3.20 3.16 2k5fA16 HIS 102 HD2 0.01 0.01 -0.01 -0.04 6.97 6.93 2k5fA16 HIS 102 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2k5fA16 HIS 103 H -0.17 0.20 0.18 -0.55 8.41 8.08 2k5fA16 HIS 103 HA -0.22 0.17 0.77 -0.75 4.63 4.59 2k5fA16 HIS 103 HB2 -0.10 -0.02 0.09 -0.04 3.26 3.20 2k5fA16 HIS 103 HB3 -0.11 0.06 -0.12 -0.04 3.20 2.98 2k5fA16 HIS 103 HD2 -0.10 0.07 -0.01 -0.04 6.97 6.89 2k5fA16 HIS 103 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.68 2k5fA16 HIS 104 H -0.01 0.14 0.12 -0.55 8.41 8.12 2k5fA16 HIS 104 HA -0.16 0.03 0.51 -0.75 4.63 4.25 2k5fA16 HIS 104 HB2 -0.02 0.02 0.15 -0.04 3.26 3.38 2k5fA16 HIS 104 HB3 -0.03 0.02 0.01 -0.04 3.20 3.17 2k5fA16 HIS 104 HD2 -0.02 -0.00 -0.01 -0.04 6.97 6.89 2k5fA16 HIS 104 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.72 2k5fA16 HIS 105 H -0.04 0.11 0.13 -0.55 8.41 8.06 2k5fA16 HIS 105 HA -0.01 0.22 0.58 -0.75 4.63 4.67 2k5fA16 HIS 105 HB2 -0.04 -0.00 0.11 -0.04 3.26 3.29 2k5fA16 HIS 105 HB3 -0.03 0.02 0.07 -0.04 3.20 3.22 2k5fA16 HIS 105 HD2 -0.08 0.01 -0.05 -0.04 6.97 6.80 2k5fA16 HIS 105 HE1 -0.14 -0.02 0.02 -0.04 7.75 7.57