============================================================================= 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 -2.475 3.693 -9.561 -99.200 -91.000 HIS 72 0.900 -11.633 -8.700 0.720 -99.200 -91.000 HIS 80 0.900 -19.871 0.533 0.629 -99.200 -91.000 HIS 82 0.900 -19.759 9.989 1.393 -99.200 -91.000 TRP 84 1.040 -14.052 14.649 -3.831 -99.200 -91.000 TRP6 84 1.020 -14.649 15.631 -1.768 -99.200 -91.000 PHE 87 1.000 -18.833 11.143 -12.288 -99.200 -91.000 HIS 91 0.900 -6.583 3.395 -17.770 -99.200 -91.000 PHE 93 1.000 -7.346 2.897 -23.487 -99.200 -91.000 HIS 100 0.900 -2.917 -18.278 -14.060 -99.200 -91.000 HIS 101 0.900 4.338 -20.874 -16.150 -99.200 -91.000 HIS 102 0.900 -1.702 -25.295 -15.622 -99.200 -91.000 HIS 103 0.900 6.241 -26.546 -15.585 -99.200 -91.000 HIS 104 0.900 1.091 -30.676 -15.747 -99.200 -91.000 HIS 105 0.900 10.018 -34.410 -16.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5fA4 MET 1 HA 0.03 -0.12 0.25 -0.75 4.52 3.92 2k5fA4 MET 1 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 2k5fA4 MET 1 HB3 0.05 0.26 0.19 -0.04 2.03 2.48 2k5fA4 MET 1 HG2 0.01 -0.08 -0.08 -0.04 2.63 2.43 2k5fA4 MET 1 HG3 0.02 0.08 -0.31 -0.04 2.56 2.31 2k5fA4 MET 1 HE3 0.02 0.01 -0.20 -0.04 2.10 1.90 2k5fA4 LYS 2 H 0.03 0.04 0.11 -0.55 8.42 8.05 2k5fA4 LYS 2 HA 0.03 0.35 0.74 -0.75 4.32 4.68 2k5fA4 LYS 2 HB2 0.03 -0.09 0.11 -0.04 1.87 1.89 2k5fA4 LYS 2 HB3 0.03 -0.14 0.11 -0.04 1.79 1.75 2k5fA4 LYS 2 HG2 0.02 -0.09 0.10 -0.04 1.46 1.45 2k5fA4 LYS 2 HG3 0.02 0.34 0.09 -0.04 1.46 1.88 2k5fA4 LYS 2 HD2 0.03 0.03 -0.09 -0.04 1.69 1.61 2k5fA4 LYS 2 HD3 0.03 -0.08 0.06 -0.04 1.68 1.65 2k5fA4 LYS 2 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 2k5fA4 LYS 2 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 2k5fA4 LEU 3 H 0.03 0.92 0.34 -0.55 8.37 9.11 2k5fA4 LEU 3 HA 0.03 0.07 0.43 -0.75 4.35 4.12 2k5fA4 LEU 3 HB2 0.01 0.02 -0.04 -0.04 1.64 1.60 2k5fA4 LEU 3 HB3 0.02 0.07 0.16 -0.04 1.64 1.85 2k5fA4 LEU 3 HG 0.01 -0.03 -0.25 -0.04 1.64 1.33 2k5fA4 LEU 3 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 2k5fA4 LEU 3 HD23 -0.01 -0.02 -0.15 -0.04 0.89 0.67 2k5fA4 SER 4 H 0.05 0.29 -0.27 -0.55 8.46 7.98 2k5fA4 SER 4 HA 0.14 0.13 0.42 -0.75 4.49 4.42 2k5fA4 SER 4 HB2 0.06 0.06 -0.00 -0.04 3.95 4.02 2k5fA4 SER 4 HB3 0.06 -0.11 -0.02 -0.04 3.93 3.82 2k5fA4 GLU 5 H 0.05 0.13 -0.75 -0.55 8.60 7.49 2k5fA4 GLU 5 HA 0.03 0.12 0.57 -0.75 4.29 4.26 2k5fA4 GLU 5 HB2 0.04 0.17 0.06 -0.04 2.09 2.31 2k5fA4 GLU 5 HB3 0.03 -0.00 0.08 -0.04 1.99 2.05 2k5fA4 GLU 5 HG2 0.03 -0.07 -0.06 -0.04 2.34 2.19 2k5fA4 GLU 5 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 2k5fA4 LEU 6 H 0.09 0.11 -0.61 -0.55 8.37 7.42 2k5fA4 LEU 6 HA 0.06 0.06 0.46 -0.75 4.35 4.18 2k5fA4 LEU 6 HB2 0.10 0.18 -0.01 -0.04 1.64 1.86 2k5fA4 LEU 6 HB3 0.07 -0.09 0.09 -0.04 1.64 1.67 2k5fA4 LEU 6 HG 0.04 0.14 -0.06 -0.04 1.64 1.72 2k5fA4 LEU 6 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.71 2k5fA4 LEU 6 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.70 2k5fA4 LYS 7 H 0.10 0.08 0.11 -0.55 8.42 8.16 2k5fA4 LYS 7 HA 0.28 0.24 0.76 -0.75 4.32 4.86 2k5fA4 LYS 7 HB2 0.11 -0.01 0.09 -0.04 1.87 2.02 2k5fA4 LYS 7 HB3 0.08 0.07 -0.11 -0.04 1.79 1.79 2k5fA4 LYS 7 HG2 0.06 -0.13 -0.08 -0.04 1.46 1.28 2k5fA4 LYS 7 HG3 0.08 0.15 -0.38 -0.04 1.46 1.27 2k5fA4 LYS 7 HD2 0.04 -0.01 -0.08 -0.04 1.69 1.60 2k5fA4 LYS 7 HD3 0.07 0.05 -0.03 -0.04 1.68 1.73 2k5fA4 LYS 7 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2k5fA4 LYS 7 HE3 0.05 0.05 -0.06 -0.04 2.99 2.98 2k5fA4 ALA 8 H 0.33 0.15 0.06 -0.55 8.40 8.39 2k5fA4 ALA 8 HA 0.03 0.08 0.27 -0.75 4.34 3.97 2k5fA4 ALA 8 HB3 0.15 0.04 0.06 -0.04 1.41 1.61 2k5fA4 GLY 9 H -0.02 0.73 0.40 -0.55 8.43 8.99 2k5fA4 GLY 9 HA2 -0.02 0.01 0.35 -0.51 4.01 3.83 2k5fA4 GLY 9 HA3 0.01 0.12 0.87 -0.51 4.01 4.50 2k5fA4 ASP 10 H 0.02 0.43 0.03 -0.55 8.40 8.33 2k5fA4 ASP 10 HA -0.02 0.06 0.49 -0.75 4.63 4.41 2k5fA4 ASP 10 HB2 0.03 0.14 0.21 -0.04 2.71 3.04 2k5fA4 ASP 10 HB3 -0.01 0.00 -0.08 -0.04 2.70 2.57 2k5fA4 ARG 11 H -0.05 0.16 0.21 -0.55 8.46 8.23 2k5fA4 ARG 11 HA -0.04 0.35 1.17 -0.75 4.34 5.07 2k5fA4 ARG 11 HB2 -0.07 0.01 0.23 -0.04 1.90 2.02 2k5fA4 ARG 11 HB3 -0.05 0.01 0.09 -0.04 1.80 1.81 2k5fA4 ARG 11 HG2 -0.05 -0.00 -0.09 -0.04 1.67 1.49 2k5fA4 ARG 11 HG3 -0.05 0.06 -0.04 -0.04 1.67 1.60 2k5fA4 ARG 11 HD2 -0.04 -0.05 -0.00 -0.04 3.22 3.08 2k5fA4 ARG 11 HD3 -0.04 0.07 -0.05 -0.04 3.22 3.16 2k5fA4 ALA 12 H -0.03 0.75 0.36 -0.55 8.40 8.93 2k5fA4 ALA 12 HA -0.04 0.17 0.97 -0.75 4.34 4.68 2k5fA4 ALA 12 HB3 -0.01 -0.03 -0.32 -0.04 1.41 1.01 2k5fA4 GLU 13 H 0.03 0.71 0.30 -0.55 8.60 9.09 2k5fA4 GLU 13 HA 0.01 0.43 1.01 -0.75 4.29 4.99 2k5fA4 GLU 13 HB2 0.03 -0.01 -0.17 -0.04 2.09 1.89 2k5fA4 GLU 13 HB3 0.03 -0.01 -0.09 -0.04 1.99 1.88 2k5fA4 GLU 13 HG2 0.11 0.09 0.07 -0.04 2.34 2.57 2k5fA4 GLU 13 HG3 0.09 -0.07 -0.06 -0.04 2.34 2.25 2k5fA4 VAL 14 H 0.01 0.55 0.16 -0.55 8.24 8.41 2k5fA4 VAL 14 HA 0.02 0.10 0.52 -0.75 4.13 4.01 2k5fA4 VAL 14 HB 0.00 0.21 0.04 -0.04 2.12 2.33 2k5fA4 VAL 14 HG13 0.01 -0.00 -0.41 -0.04 0.97 0.52 2k5fA4 VAL 14 HG23 0.00 0.03 -0.09 -0.04 0.95 0.84 2k5fA4 THR 15 H 0.02 0.68 0.42 -0.55 8.28 8.86 2k5fA4 THR 15 HA 0.01 0.10 0.87 -0.75 4.39 4.61 2k5fA4 THR 15 HB -0.00 -0.04 0.01 -0.04 4.32 4.25 2k5fA4 THR 15 HG23 0.02 0.01 -0.12 -0.04 1.22 1.09 2k5fA4 SER 16 H 0.01 0.43 0.27 -0.55 8.46 8.62 2k5fA4 SER 16 HA 0.00 0.08 0.56 -0.75 4.49 4.38 2k5fA4 SER 16 HB2 0.00 0.00 -0.03 -0.04 3.95 3.88 2k5fA4 SER 16 HB3 0.00 0.12 -0.09 -0.04 3.93 3.92 2k5fA4 VAL 17 H 0.00 0.21 0.04 -0.55 8.24 7.94 2k5fA4 VAL 17 HA 0.01 0.15 0.90 -0.75 4.13 4.43 2k5fA4 VAL 17 HB 0.00 0.02 -0.16 -0.04 2.12 1.94 2k5fA4 VAL 17 HG13 0.00 0.01 0.02 -0.04 0.97 0.96 2k5fA4 VAL 17 HG23 0.00 -0.01 -0.27 -0.04 0.95 0.63 2k5fA4 ALA 18 H 0.01 0.50 -0.27 -0.55 8.40 8.09 2k5fA4 ALA 18 HA 0.00 0.10 0.79 -0.75 4.34 4.48 2k5fA4 ALA 18 HB3 0.01 -0.00 0.15 -0.04 1.41 1.52 2k5fA4 ALA 19 H 0.00 0.41 0.17 -0.55 8.40 8.44 2k5fA4 ALA 19 HA 0.00 0.10 0.49 -0.75 4.34 4.17 2k5fA4 ALA 19 HB3 0.00 0.01 -0.11 -0.04 1.41 1.27 2k5fA4 GLU 20 H -0.00 0.11 0.13 -0.55 8.60 8.29 2k5fA4 GLU 20 HA -0.00 0.20 0.52 -0.75 4.29 4.26 2k5fA4 GLU 20 HB2 -0.00 -0.10 0.13 -0.04 2.09 2.07 2k5fA4 GLU 20 HB3 -0.00 0.04 0.12 -0.04 1.99 2.10 2k5fA4 GLU 20 HG2 -0.00 -0.02 0.10 -0.04 2.34 2.38 2k5fA4 GLU 20 HG3 -0.00 0.04 0.06 -0.04 2.34 2.40 2k5fA4 PRO 21 HA -0.00 0.14 0.34 -0.51 4.44 4.41 2k5fA4 PRO 21 HB2 -0.00 0.06 0.02 -0.04 2.28 2.32 2k5fA4 PRO 21 HB3 -0.00 0.10 0.14 -0.04 2.02 2.22 2k5fA4 PRO 21 HG2 -0.00 -0.02 0.14 -0.04 2.03 2.11 2k5fA4 PRO 21 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 2k5fA4 PRO 21 HD2 -0.00 0.07 0.28 -0.04 3.68 3.98 2k5fA4 PRO 21 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 2k5fA4 ALA 22 H -0.00 0.14 -0.14 -0.55 8.40 7.85 2k5fA4 ALA 22 HA -0.00 0.11 0.37 -0.75 4.34 4.06 2k5fA4 ALA 22 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2k5fA4 VAL 23 H -0.00 0.12 -0.31 -0.55 8.24 7.50 2k5fA4 VAL 23 HA -0.00 0.11 0.52 -0.75 4.13 4.00 2k5fA4 VAL 23 HB -0.00 0.06 0.10 -0.04 2.12 2.24 2k5fA4 VAL 23 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 2k5fA4 VAL 23 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 2k5fA4 ARG 24 H -0.00 0.69 -0.10 -0.55 8.46 8.50 2k5fA4 ARG 24 HA -0.00 0.01 0.28 -0.75 4.34 3.87 2k5fA4 ARG 24 HB2 -0.00 0.02 -0.13 -0.04 1.90 1.75 2k5fA4 ARG 24 HB3 -0.00 0.03 0.02 -0.04 1.80 1.81 2k5fA4 ARG 24 HG2 -0.00 -0.01 -0.20 -0.04 1.67 1.42 2k5fA4 ARG 24 HG3 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2k5fA4 ARG 24 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2k5fA4 ARG 24 HD3 -0.00 0.10 0.04 -0.04 3.22 3.32 2k5fA4 ARG 25 H -0.00 0.67 -0.19 -0.55 8.46 8.38 2k5fA4 ARG 25 HA -0.00 0.03 0.35 -0.75 4.34 3.97 2k5fA4 ARG 25 HB2 -0.00 0.02 0.09 -0.04 1.90 1.97 2k5fA4 ARG 25 HB3 -0.00 0.08 0.11 -0.04 1.80 1.95 2k5fA4 ARG 25 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.58 2k5fA4 ARG 25 HG3 -0.00 0.00 -0.24 -0.04 1.67 1.39 2k5fA4 ARG 25 HD2 -0.00 -0.02 0.07 -0.04 3.22 3.22 2k5fA4 ARG 25 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2k5fA4 ARG 26 H -0.01 0.33 -0.29 -0.55 8.46 7.94 2k5fA4 ARG 26 HA -0.01 0.04 0.39 -0.75 4.34 4.01 2k5fA4 ARG 26 HB2 -0.01 0.15 0.18 -0.04 1.90 2.18 2k5fA4 ARG 26 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.76 2k5fA4 ARG 26 HG2 -0.01 -0.03 0.06 -0.04 1.67 1.66 2k5fA4 ARG 26 HG3 -0.01 0.24 0.17 -0.04 1.67 2.03 2k5fA4 ARG 26 HD2 -0.01 -0.04 0.06 -0.04 3.22 3.19 2k5fA4 ARG 26 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 2k5fA4 LEU 27 H -0.01 0.41 -0.22 -0.55 8.37 8.00 2k5fA4 LEU 27 HA -0.01 -0.00 0.41 -0.75 4.35 3.99 2k5fA4 LEU 27 HB2 -0.01 0.20 0.14 -0.04 1.64 1.93 2k5fA4 LEU 27 HB3 -0.01 -0.06 0.03 -0.04 1.64 1.57 2k5fA4 LEU 27 HG -0.01 0.23 0.03 -0.04 1.64 1.86 2k5fA4 LEU 27 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.72 2k5fA4 LEU 27 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.75 2k5fA4 MET 28 H -0.01 0.51 -0.19 -0.55 8.47 8.23 2k5fA4 MET 28 HA -0.01 0.14 0.18 -0.75 4.52 4.08 2k5fA4 MET 28 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 2k5fA4 MET 28 HB3 -0.00 -0.06 -0.04 -0.04 2.03 1.89 2k5fA4 MET 28 HG2 -0.00 0.02 0.02 -0.04 2.63 2.63 2k5fA4 MET 28 HG3 -0.00 0.29 0.02 -0.04 2.56 2.82 2k5fA4 MET 28 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 2k5fA4 ASP 29 H -0.01 0.57 -0.17 -0.55 8.40 8.25 2k5fA4 ASP 29 HA -0.01 0.03 0.40 -0.75 4.63 4.29 2k5fA4 ASP 29 HB2 -0.01 0.09 0.15 -0.04 2.71 2.91 2k5fA4 ASP 29 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.60 2k5fA4 LEU 30 H -0.01 0.34 -0.32 -0.55 8.37 7.83 2k5fA4 LEU 30 HA -0.01 0.04 0.51 -0.75 4.35 4.14 2k5fA4 LEU 30 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 2k5fA4 LEU 30 HB3 -0.02 -0.04 0.00 -0.04 1.64 1.54 2k5fA4 LEU 30 HG -0.01 0.37 0.09 -0.04 1.64 2.05 2k5fA4 LEU 30 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.79 2k5fA4 LEU 30 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.80 2k5fA4 GLY 31 H -0.01 0.33 -0.21 -0.55 8.43 7.99 2k5fA4 GLY 31 HA2 -0.01 0.08 0.16 -0.51 4.01 3.73 2k5fA4 GLY 31 HA3 -0.01 0.13 0.66 -0.51 4.01 4.28 2k5fA4 LEU 32 H -0.01 0.40 0.11 -0.55 8.37 8.32 2k5fA4 LEU 32 HA -0.01 0.03 0.34 -0.75 4.35 3.95 2k5fA4 LEU 32 HB2 -0.01 -0.00 0.04 -0.04 1.64 1.62 2k5fA4 LEU 32 HB3 -0.01 -0.08 0.00 -0.04 1.64 1.51 2k5fA4 LEU 32 HG -0.01 0.03 -0.11 -0.04 1.64 1.50 2k5fA4 LEU 32 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2k5fA4 LEU 32 HD23 -0.00 -0.00 -0.30 -0.04 0.89 0.54 2k5fA4 VAL 33 H -0.00 0.32 0.32 -0.55 8.24 8.33 2k5fA4 VAL 33 HA -0.00 0.10 0.56 -0.75 4.13 4.03 2k5fA4 VAL 33 HB -0.00 -0.10 0.11 -0.04 2.12 2.09 2k5fA4 VAL 33 HG13 -0.00 -0.00 -0.27 -0.04 0.97 0.65 2k5fA4 VAL 33 HG23 -0.00 0.09 -0.15 -0.04 0.95 0.84 2k5fA4 ARG 34 H -0.00 0.10 0.06 -0.55 8.46 8.08 2k5fA4 ARG 34 HA 0.00 0.25 0.38 -0.75 4.34 4.22 2k5fA4 ARG 34 HB2 -0.00 0.01 0.11 -0.04 1.90 1.99 2k5fA4 ARG 34 HB3 -0.00 -0.06 0.17 -0.04 1.80 1.87 2k5fA4 ARG 34 HG2 -0.00 -0.00 -0.18 -0.04 1.67 1.45 2k5fA4 ARG 34 HG3 -0.00 0.12 0.15 -0.04 1.67 1.90 2k5fA4 ARG 34 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 2k5fA4 ARG 34 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2k5fA4 GLY 35 H 0.01 0.78 0.37 -0.55 8.43 9.03 2k5fA4 GLY 35 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 2k5fA4 GLY 35 HA3 0.00 0.15 0.69 -0.51 4.01 4.34 2k5fA4 ALA 36 H 0.00 0.49 -0.12 -0.55 8.40 8.22 2k5fA4 ALA 36 HA -0.00 0.04 0.50 -0.75 4.34 4.12 2k5fA4 ALA 36 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 2k5fA4 LYS 37 H -0.01 0.13 0.29 -0.55 8.42 8.28 2k5fA4 LYS 37 HA -0.01 0.21 0.76 -0.75 4.32 4.53 2k5fA4 LYS 37 HB2 -0.01 -0.08 0.18 -0.04 1.87 1.92 2k5fA4 LYS 37 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 2k5fA4 LYS 37 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2k5fA4 LYS 37 HG3 0.00 0.07 0.14 -0.04 1.46 1.63 2k5fA4 LYS 37 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2k5fA4 LYS 37 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2k5fA4 LYS 37 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2k5fA4 LYS 37 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 2k5fA4 LEU 38 H -0.02 0.77 0.45 -0.55 8.37 9.03 2k5fA4 LEU 38 HA -0.04 0.30 0.98 -0.75 4.35 4.84 2k5fA4 LEU 38 HB2 -0.04 -0.05 -0.19 -0.04 1.64 1.32 2k5fA4 LEU 38 HB3 -0.03 -0.05 -0.13 -0.04 1.64 1.39 2k5fA4 LEU 38 HG -0.01 0.20 -0.01 -0.04 1.64 1.78 2k5fA4 LEU 38 HD13 -0.03 -0.05 -0.23 -0.04 0.93 0.58 2k5fA4 LEU 38 HD23 -0.02 -0.02 -0.20 -0.04 0.89 0.61 2k5fA4 LYS 39 H -0.06 0.62 0.31 -0.55 8.42 8.73 2k5fA4 LYS 39 HA -0.05 0.42 1.09 -0.75 4.32 5.02 2k5fA4 LYS 39 HB2 -0.06 0.01 0.00 -0.04 1.87 1.78 2k5fA4 LYS 39 HB3 -0.07 -0.09 0.12 -0.04 1.79 1.70 2k5fA4 LYS 39 HG2 -0.07 0.04 -0.40 -0.04 1.46 0.99 2k5fA4 LYS 39 HG3 -0.05 0.13 -0.22 -0.04 1.46 1.28 2k5fA4 LYS 39 HD2 -0.10 -0.08 -0.12 -0.04 1.69 1.35 2k5fA4 LYS 39 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.49 2k5fA4 LYS 39 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 2k5fA4 LYS 39 HE3 -0.06 0.05 -0.07 -0.04 2.99 2.87 2k5fA4 VAL 40 H -0.05 0.65 0.19 -0.55 8.24 8.47 2k5fA4 VAL 40 HA -0.15 0.00 0.68 -0.75 4.13 3.92 2k5fA4 VAL 40 HB -0.05 0.10 0.20 -0.04 2.12 2.33 2k5fA4 VAL 40 HG13 -0.38 -0.01 -0.38 -0.04 0.97 0.16 2k5fA4 VAL 40 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.80 2k5fA4 LEU 41 H -0.18 0.47 0.51 -0.55 8.37 8.63 2k5fA4 LEU 41 HA -0.10 0.09 0.54 -0.75 4.35 4.12 2k5fA4 LEU 41 HB2 -0.13 0.10 0.06 -0.04 1.64 1.62 2k5fA4 LEU 41 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.42 2k5fA4 LEU 41 HG -0.11 -0.02 -0.04 -0.04 1.64 1.43 2k5fA4 LEU 41 HD13 -0.09 -0.00 -0.20 -0.04 0.93 0.59 2k5fA4 LEU 41 HD23 -0.12 0.00 -0.13 -0.04 0.89 0.60 2k5fA4 ARG 42 H -0.25 0.52 0.32 -0.55 8.46 8.51 2k5fA4 ARG 42 HA -0.07 0.15 0.78 -0.75 4.34 4.44 2k5fA4 ARG 42 HB2 -0.05 0.09 -0.29 -0.04 1.90 1.61 2k5fA4 ARG 42 HB3 -0.08 -0.07 -0.09 -0.04 1.80 1.53 2k5fA4 ARG 42 HG2 0.00 0.17 -0.12 -0.04 1.67 1.68 2k5fA4 ARG 42 HG3 0.02 0.01 0.11 -0.04 1.67 1.77 2k5fA4 ARG 42 HD2 0.01 0.02 -0.04 -0.04 3.22 3.17 2k5fA4 ARG 42 HD3 -0.01 0.00 -0.04 -0.04 3.22 3.13 2k5fA4 PHE 43 H 0.14 0.23 0.18 -0.55 8.34 8.33 2k5fA4 PHE 43 HA -0.02 0.14 0.99 -0.75 4.62 4.97 2k5fA4 PHE 43 HB2 -0.04 0.02 0.08 -0.04 3.15 3.17 2k5fA4 PHE 43 HB3 -0.03 -0.03 0.09 -0.04 3.06 3.05 2k5fA4 PHE 43 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.24 2k5fA4 PHE 43 HE2 -0.01 -0.10 -0.13 -0.04 7.38 7.10 2k5fA4 PHE 43 HZ -0.00 0.15 -0.40 -0.04 7.32 7.02 2k5fA4 ALA 44 H 0.12 0.52 0.08 -0.55 8.40 8.57 2k5fA4 ALA 44 HA 0.04 0.16 0.54 -0.75 4.34 4.32 2k5fA4 ALA 44 HB3 0.03 0.00 -0.15 -0.04 1.41 1.25 2k5fA4 PRO 45 HA 0.01 0.12 0.34 -0.51 4.44 4.39 2k5fA4 PRO 45 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 2k5fA4 PRO 45 HB3 0.01 0.04 0.15 -0.04 2.02 2.17 2k5fA4 PRO 45 HG2 0.01 0.04 0.03 -0.04 2.03 2.06 2k5fA4 PRO 45 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2k5fA4 PRO 45 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 2k5fA4 PRO 45 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2k5fA4 LEU 46 H 0.03 -0.03 -1.20 -0.55 8.37 6.62 2k5fA4 LEU 46 HA -0.01 0.23 0.84 -0.75 4.35 4.66 2k5fA4 LEU 46 HB2 0.01 0.10 0.05 -0.04 1.64 1.76 2k5fA4 LEU 46 HB3 0.00 -0.01 0.13 -0.04 1.64 1.73 2k5fA4 LEU 46 HG 0.01 -0.11 -0.33 -0.04 1.64 1.17 2k5fA4 LEU 46 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 2k5fA4 LEU 46 HD23 -0.00 0.06 -0.06 -0.04 0.89 0.84 2k5fA4 GLY 47 H 0.03 0.61 0.02 -0.55 8.43 8.55 2k5fA4 GLY 47 HA2 0.03 0.04 0.34 -0.51 4.01 3.91 2k5fA4 GLY 47 HA3 -0.04 0.17 0.70 -0.51 4.01 4.33 2k5fA4 ASP 48 H 0.05 0.06 -0.46 -0.55 8.40 7.50 2k5fA4 ASP 48 HA 0.08 0.01 0.62 -0.75 4.63 4.59 2k5fA4 ASP 48 HB2 0.04 0.07 -0.10 -0.04 2.71 2.68 2k5fA4 ASP 48 HB3 0.03 0.10 -0.06 -0.04 2.70 2.72 2k5fA4 PRO 49 HA 0.03 -0.12 0.44 -0.51 4.44 4.27 2k5fA4 PRO 49 HB2 -0.01 0.25 -0.02 -0.04 2.28 2.46 2k5fA4 PRO 49 HB3 0.00 -0.10 -0.07 -0.04 2.02 1.81 2k5fA4 PRO 49 HG2 -0.00 0.06 -0.11 -0.04 2.03 1.93 2k5fA4 PRO 49 HG3 -0.00 0.05 -0.02 -0.04 2.03 2.02 2k5fA4 PRO 49 HD2 0.01 0.08 0.25 -0.04 3.68 3.99 2k5fA4 PRO 49 HD3 0.01 0.11 0.19 -0.04 3.65 3.91 2k5fA4 ILE 50 H -0.01 0.78 0.37 -0.55 8.25 8.84 2k5fA4 ILE 50 HA -0.12 0.18 1.00 -0.75 4.18 4.49 2k5fA4 ILE 50 HB -0.05 -0.06 -0.02 -0.04 1.89 1.72 2k5fA4 ILE 50 HG12 0.31 0.16 -0.10 -0.04 1.49 1.82 2k5fA4 ILE 50 HG13 0.10 -0.26 -0.19 -0.04 1.21 0.81 2k5fA4 ILE 50 HG23 -0.43 0.03 -0.18 -0.04 0.93 0.31 2k5fA4 ILE 50 HD13 0.17 0.01 -0.08 -0.04 0.88 0.95 2k5fA4 GLU 51 H -0.25 0.76 0.33 -0.55 8.60 8.90 2k5fA4 GLU 51 HA -0.09 0.25 1.14 -0.75 4.29 4.83 2k5fA4 GLU 51 HB2 -0.13 -0.05 0.17 -0.04 2.09 2.04 2k5fA4 GLU 51 HB3 -0.09 0.05 0.01 -0.04 1.99 1.91 2k5fA4 GLU 51 HG2 -0.06 0.03 -0.13 -0.04 2.34 2.14 2k5fA4 GLU 51 HG3 -0.07 -0.08 -0.34 -0.04 2.34 1.81 2k5fA4 VAL 52 H -0.09 0.80 0.40 -0.55 8.24 8.80 2k5fA4 VAL 52 HA -0.12 0.03 1.16 -0.75 4.13 4.44 2k5fA4 VAL 52 HB -0.08 0.04 -0.14 -0.04 2.12 1.90 2k5fA4 VAL 52 HG13 -0.13 -0.04 -0.28 -0.04 0.97 0.49 2k5fA4 VAL 52 HG23 -0.06 0.00 -0.14 -0.04 0.95 0.72 2k5fA4 ASN 53 H -0.08 0.86 0.33 -0.55 8.53 9.08 2k5fA4 ASN 53 HA -0.06 0.32 0.97 -0.75 4.76 5.24 2k5fA4 ASN 53 HB2 -0.08 0.01 -0.03 -0.04 2.88 2.74 2k5fA4 ASN 53 HB3 -0.08 -0.03 0.22 -0.04 2.79 2.86 2k5fA4 ASN 53 HD21 -0.07 -0.01 -0.26 -0.04 7.03 6.64 2k5fA4 ASN 53 HD22 -0.06 0.12 -0.33 -0.04 7.74 7.43 2k5fA4 CYS 54 H -0.04 0.67 0.19 -0.55 8.50 8.77 2k5fA4 CYS 54 HA -0.03 0.28 1.20 -0.75 4.58 5.27 2k5fA4 CYS 54 HB2 -0.03 -0.08 -0.13 -0.04 2.97 2.69 2k5fA4 CYS 54 HB3 -0.03 0.02 -0.00 -0.04 2.97 2.92 2k5fA4 ASN 55 H -0.02 0.68 0.30 -0.55 8.53 8.93 2k5fA4 ASN 55 HA -0.02 0.03 0.38 -0.75 4.76 4.39 2k5fA4 ASN 55 HB2 -0.02 0.19 -0.20 -0.04 2.88 2.82 2k5fA4 ASN 55 HB3 -0.02 0.02 0.28 -0.04 2.79 3.03 2k5fA4 ASN 55 HD21 -0.01 -0.00 0.07 -0.04 7.03 7.05 2k5fA4 ASN 55 HD22 -0.01 -0.01 0.11 -0.04 7.74 7.79 2k5fA4 GLY 56 H -0.04 0.07 -0.55 -0.55 8.43 7.37 2k5fA4 GLY 56 HA2 -0.04 -0.02 0.18 -0.51 4.01 3.61 2k5fA4 GLY 56 HA3 -0.03 0.16 0.60 -0.51 4.01 4.23 2k5fA4 MET 57 H -0.03 0.45 -0.51 -0.55 8.47 7.82 2k5fA4 MET 57 HA -0.03 0.11 0.83 -0.75 4.52 4.68 2k5fA4 MET 57 HB2 -0.02 0.08 -0.02 -0.04 2.15 2.15 2k5fA4 MET 57 HB3 -0.03 0.04 0.05 -0.04 2.03 2.05 2k5fA4 MET 57 HG2 -0.03 0.01 -0.16 -0.04 2.63 2.42 2k5fA4 MET 57 HG3 -0.02 -0.04 0.05 -0.04 2.56 2.50 2k5fA4 MET 57 HE3 -0.02 0.02 0.07 -0.04 2.10 2.13 2k5fA4 LEU 58 H -0.04 0.17 0.13 -0.55 8.37 8.09 2k5fA4 LEU 58 HA -0.05 0.15 0.72 -0.75 4.35 4.42 2k5fA4 LEU 58 HB2 -0.04 -0.02 0.20 -0.04 1.64 1.74 2k5fA4 LEU 58 HB3 -0.05 0.00 0.00 -0.04 1.64 1.56 2k5fA4 LEU 58 HG -0.05 -0.01 0.00 -0.04 1.64 1.54 2k5fA4 LEU 58 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.70 2k5fA4 LEU 58 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 2k5fA4 LEU 59 H -0.05 0.78 0.50 -0.55 8.37 9.05 2k5fA4 LEU 59 HA -0.03 0.16 0.92 -0.75 4.35 4.64 2k5fA4 LEU 59 HB2 -0.04 -0.08 0.02 -0.04 1.64 1.50 2k5fA4 LEU 59 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2k5fA4 LEU 59 HG -0.04 0.02 0.01 -0.04 1.64 1.59 2k5fA4 LEU 59 HD13 -0.02 -0.00 -0.10 -0.04 0.93 0.76 2k5fA4 LEU 59 HD23 -0.03 0.00 -0.49 -0.04 0.89 0.34 2k5fA4 THR 60 H -0.03 0.23 0.16 -0.55 8.28 8.08 2k5fA4 THR 60 HA -0.05 0.30 1.11 -0.75 4.39 5.00 2k5fA4 THR 60 HB -0.03 -0.02 0.11 -0.04 4.32 4.34 2k5fA4 THR 60 HG23 -0.03 -0.00 -0.17 -0.04 1.22 0.98 2k5fA4 MET 61 H -0.03 0.60 0.30 -0.55 8.47 8.79 2k5fA4 MET 61 HA -0.01 0.16 0.77 -0.75 4.52 4.69 2k5fA4 MET 61 HB2 -0.01 -0.12 0.15 -0.04 2.15 2.13 2k5fA4 MET 61 HB3 -0.02 0.07 -0.20 -0.04 2.03 1.85 2k5fA4 MET 61 HG2 -0.01 0.11 -0.28 -0.04 2.63 2.41 2k5fA4 MET 61 HG3 -0.01 -0.01 -0.12 -0.04 2.56 2.38 2k5fA4 MET 61 HE3 -0.03 -0.01 -0.20 -0.04 2.10 1.82 2k5fA4 ARG 62 H -0.00 0.13 0.20 -0.55 8.46 8.24 2k5fA4 ARG 62 HA 0.01 0.12 0.73 -0.75 4.34 4.45 2k5fA4 ARG 62 HB2 0.01 -0.05 0.15 -0.04 1.90 1.96 2k5fA4 ARG 62 HB3 0.01 -0.04 0.20 -0.04 1.80 1.93 2k5fA4 ARG 62 HG2 0.00 0.08 0.04 -0.04 1.67 1.76 2k5fA4 ARG 62 HG3 0.00 0.07 -0.01 -0.04 1.67 1.69 2k5fA4 ARG 62 HD2 -0.00 0.12 0.01 -0.04 3.22 3.30 2k5fA4 ARG 62 HD3 -0.00 -0.16 0.04 -0.04 3.22 3.06 2k5fA4 ARG 63 H 0.03 0.22 0.22 -0.55 8.46 8.38 2k5fA4 ARG 63 HA 0.04 0.13 0.51 -0.75 4.34 4.27 2k5fA4 ARG 63 HB2 0.06 0.20 0.13 -0.04 1.90 2.24 2k5fA4 ARG 63 HB3 0.03 -0.00 0.06 -0.04 1.80 1.85 2k5fA4 ARG 63 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.50 2k5fA4 ARG 63 HG3 0.05 -0.02 0.08 -0.04 1.67 1.74 2k5fA4 ARG 63 HD2 0.04 0.15 -0.01 -0.04 3.22 3.36 2k5fA4 ARG 63 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.14 2k5fA4 ASN 64 H 0.01 0.03 -0.20 -0.55 8.53 7.83 2k5fA4 ASN 64 HA 0.01 0.14 0.37 -0.75 4.76 4.52 2k5fA4 ASN 64 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2k5fA4 ASN 64 HB3 0.00 0.09 0.01 -0.04 2.79 2.85 2k5fA4 ASN 64 HD21 0.00 -0.01 0.03 -0.04 7.03 7.01 2k5fA4 ASN 64 HD22 0.00 0.07 0.02 -0.04 7.74 7.80 2k5fA4 GLU 65 H 0.01 0.07 -0.30 -0.55 8.60 7.83 2k5fA4 GLU 65 HA 0.00 0.15 0.55 -0.75 4.29 4.24 2k5fA4 GLU 65 HB2 0.00 0.08 0.08 -0.04 2.09 2.22 2k5fA4 GLU 65 HB3 0.00 0.05 -0.06 -0.04 1.99 1.94 2k5fA4 GLU 65 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2k5fA4 GLU 65 HG3 0.00 0.02 -0.00 -0.04 2.34 2.31 2k5fA4 ALA 66 H 0.01 0.28 -0.17 -0.55 8.40 7.98 2k5fA4 ALA 66 HA 0.01 0.04 0.24 -0.75 4.34 3.88 2k5fA4 ALA 66 HB3 0.03 0.01 -0.03 -0.04 1.41 1.38 2k5fA4 GLU 67 H 0.02 0.74 -0.14 -0.55 8.60 8.67 2k5fA4 GLU 67 HA 0.02 -0.04 0.50 -0.75 4.29 4.01 2k5fA4 GLU 67 HB2 0.01 0.10 0.09 -0.04 2.09 2.25 2k5fA4 GLU 67 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.94 2k5fA4 GLU 67 HG2 0.02 0.06 0.03 -0.04 2.34 2.41 2k5fA4 GLU 67 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.23 2k5fA4 GLY 68 H 0.01 0.24 -0.30 -0.55 8.43 7.84 2k5fA4 GLY 68 HA2 0.01 0.00 0.53 -0.51 4.01 4.04 2k5fA4 GLY 68 HA3 0.01 0.30 0.44 -0.51 4.01 4.25 2k5fA4 ILE 69 H 0.01 0.22 -0.33 -0.55 8.25 7.61 2k5fA4 ILE 69 HA 0.01 0.05 0.71 -0.75 4.18 4.19 2k5fA4 ILE 69 HB 0.01 -0.04 0.16 -0.04 1.89 1.98 2k5fA4 ILE 69 HG12 0.00 -0.06 -0.10 -0.04 1.49 1.30 2k5fA4 ILE 69 HG13 0.01 0.34 -0.06 -0.04 1.21 1.46 2k5fA4 ILE 69 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 2k5fA4 ILE 69 HD13 -0.00 -0.04 -0.21 -0.04 0.88 0.59 2k5fA4 THR 70 H 0.01 0.73 0.47 -0.55 8.28 8.94 2k5fA4 THR 70 HA 0.03 0.23 0.96 -0.75 4.39 4.85 2k5fA4 THR 70 HB 0.02 -0.18 0.19 -0.04 4.32 4.31 2k5fA4 THR 70 HG23 0.03 0.03 -0.04 -0.04 1.22 1.19 2k5fA4 VAL 71 H 0.04 0.95 0.31 -0.55 8.24 9.00 2k5fA4 VAL 71 HA 0.04 0.08 1.00 -0.75 4.13 4.50 2k5fA4 VAL 71 HB 0.02 -0.06 -0.22 -0.04 2.12 1.82 2k5fA4 VAL 71 HG13 0.01 -0.03 -0.42 -0.04 0.97 0.50 2k5fA4 VAL 71 HG23 0.02 -0.00 -0.43 -0.04 0.95 0.50 2k5fA4 HIS 72 H 0.09 0.58 0.23 -0.55 8.41 8.76 2k5fA4 HIS 72 HA 0.00 0.16 0.88 -0.75 4.63 4.93 2k5fA4 HIS 72 HB2 0.00 0.04 -0.07 -0.04 3.26 3.19 2k5fA4 HIS 72 HB3 -0.00 -0.02 0.11 -0.04 3.20 3.24 2k5fA4 HIS 72 HD2 -0.00 -0.07 -0.14 -0.04 6.97 6.72 2k5fA4 HIS 72 HE1 0.00 -0.02 0.02 -0.04 7.75 7.71 2k5fA4 ILE 73 H -0.32 0.16 0.12 -0.55 8.25 7.66 2k5fA4 ILE 73 HA -0.12 0.14 0.52 -0.75 4.18 3.97 2k5fA4 ILE 73 HB -0.21 -0.01 0.14 -0.04 1.89 1.77 2k5fA4 ILE 73 HG12 -0.06 -0.01 -0.09 -0.04 1.49 1.29 2k5fA4 ILE 73 HG13 -0.08 -0.01 -0.01 -0.04 1.21 1.07 2k5fA4 ILE 73 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.67 2k5fA4 ILE 73 HD13 -0.04 0.01 -0.02 -0.04 0.88 0.79 2k5fA4 LEU 74 H -0.10 0.87 0.40 -0.55 8.37 9.00 2k5fA4 LEU 74 HA -0.07 0.11 0.76 -0.75 4.35 4.40 2k5fA4 LEU 74 HB2 -0.06 0.02 0.15 -0.04 1.64 1.72 2k5fA4 LEU 74 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 2k5fA4 LEU 74 HG -0.02 -0.04 -0.07 -0.04 1.64 1.47 2k5fA4 LEU 74 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 2k5fA4 LEU 74 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 2k5fA4 ALA 75 H -0.12 0.37 -0.11 -0.55 8.40 7.99 2k5fA4 ALA 75 HA -0.46 0.02 0.55 -0.75 4.34 3.70 2k5fA4 ALA 75 HB3 -0.22 0.04 -0.01 -0.04 1.41 1.19 2k5fA4 GLY 76 H 0.10 0.10 0.06 -0.55 8.43 8.14 2k5fA4 GLY 76 HA2 0.04 0.27 0.87 -0.51 4.01 4.68 2k5fA4 GLY 76 HA3 0.06 0.06 0.35 -0.51 4.01 3.97 2k5fA4 ASP 77 H 0.25 0.14 -0.03 -0.55 8.40 8.22 2k5fA4 ASP 77 HA 0.16 0.06 0.32 -0.75 4.63 4.41 2k5fA4 ASP 77 HB2 0.05 0.20 -0.05 -0.04 2.71 2.88 2k5fA4 ASP 77 HB3 0.04 -0.00 0.22 -0.04 2.70 2.91 2k5fA4 GLU 78 H 0.27 -0.18 -0.38 -0.55 8.60 7.77 2k5fA4 GLU 78 HA -0.00 0.21 0.55 -0.75 4.29 4.29 2k5fA4 GLU 78 HB2 0.17 -0.06 -0.06 -0.04 2.09 2.11 2k5fA4 GLU 78 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2k5fA4 GLU 78 HG2 0.05 0.07 -0.05 -0.04 2.34 2.37 2k5fA4 GLU 78 HG3 0.10 0.01 -0.16 -0.04 2.34 2.25 2k5fA4 GLY 79 H -0.03 0.14 0.05 -0.55 8.43 8.05 2k5fA4 GLY 79 HA2 -0.13 0.18 0.64 -0.51 4.01 4.19 2k5fA4 GLY 79 HA3 -0.04 -0.00 0.40 -0.51 4.01 3.85 2k5fA4 HIS 80 H -0.52 0.44 -0.64 -0.55 8.41 7.15 2k5fA4 HIS 80 HA 0.02 0.11 0.48 -0.75 4.63 4.49 2k5fA4 HIS 80 HB2 0.01 0.15 0.09 -0.04 3.26 3.48 2k5fA4 HIS 80 HB3 0.01 -0.15 -0.06 -0.04 3.20 2.96 2k5fA4 HIS 80 HD2 0.03 0.43 -0.26 -0.04 6.97 7.13 2k5fA4 HIS 80 HE1 0.01 -0.25 0.09 -0.04 7.75 7.56 2k5fA4 PRO 81 HA 0.05 -0.02 0.43 -0.51 4.44 4.40 2k5fA4 PRO 81 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 2k5fA4 PRO 81 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 2k5fA4 PRO 81 HG2 0.01 0.02 0.08 -0.04 2.03 2.11 2k5fA4 PRO 81 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 2k5fA4 PRO 81 HD2 0.10 0.11 0.20 -0.04 3.68 4.05 2k5fA4 PRO 81 HD3 0.09 0.11 0.20 -0.04 3.65 4.01 2k5fA4 HIS 82 H -0.20 0.04 0.18 -0.55 8.41 7.88 2k5fA4 HIS 82 HA 0.10 0.14 0.63 -0.75 4.63 4.75 2k5fA4 HIS 82 HB2 0.05 -0.12 0.14 -0.04 3.26 3.29 2k5fA4 HIS 82 HB3 0.04 0.03 0.09 -0.04 3.20 3.31 2k5fA4 HIS 82 HD2 0.08 0.15 -0.09 -0.04 6.97 7.07 2k5fA4 HIS 82 HE1 0.06 -0.02 0.02 -0.04 7.75 7.76 2k5fA4 GLY 83 H 0.18 0.03 0.09 -0.55 8.43 8.19 2k5fA4 GLY 83 HA2 0.08 0.22 0.59 -0.51 4.01 4.39 2k5fA4 GLY 83 HA3 0.07 -0.05 0.39 -0.51 4.01 3.91 2k5fA4 TRP 84 H 0.12 0.18 0.16 -0.55 7.97 7.88 2k5fA4 TRP 84 HA 0.02 0.20 0.72 -0.75 4.62 4.81 2k5fA4 TRP 84 HB2 -0.03 0.09 -0.23 -0.04 3.23 3.03 2k5fA4 TRP 84 HB3 -0.04 -0.06 -0.04 -0.04 3.23 3.05 2k5fA4 TRP 84 HD1 -0.02 -0.08 -0.31 -0.04 7.22 6.77 2k5fA4 TRP 84 HE1 0.00 -0.01 -0.01 -0.04 10.20 10.14 2k5fA4 TRP 84 HE3 0.02 0.10 0.05 -0.04 7.59 7.72 2k5fA4 TRP 84 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.40 2k5fA4 TRP 84 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.12 2k5fA4 TRP 84 HH2 0.02 -0.03 0.01 -0.04 7.19 7.15 2k5fA4 PRO 85 HA -0.19 -0.02 0.45 -0.51 4.44 4.17 2k5fA4 PRO 85 HB2 -0.23 0.06 0.06 -0.04 2.28 2.12 2k5fA4 PRO 85 HB3 -0.22 0.02 0.09 -0.04 2.02 1.87 2k5fA4 PRO 85 HG2 -1.04 0.05 0.15 -0.04 2.03 1.16 2k5fA4 PRO 85 HG3 -0.62 0.05 0.09 -0.04 2.03 1.51 2k5fA4 PRO 85 HD2 -2.07 0.13 0.21 -0.04 3.68 1.91 2k5fA4 PRO 85 HD3 -0.53 0.14 0.12 -0.04 3.65 3.34 2k5fA4 GLY 86 H -0.15 0.06 0.24 -0.55 8.43 8.04 2k5fA4 GLY 86 HA2 0.12 0.14 0.51 -0.51 4.01 4.28 2k5fA4 GLY 86 HA3 0.14 0.05 0.29 -0.51 4.01 3.98 2k5fA4 PHE 87 H -0.19 0.18 0.22 -0.55 8.34 8.00 2k5fA4 PHE 87 HA 0.05 0.04 0.35 -0.75 4.62 4.30 2k5fA4 PHE 87 HB2 0.03 0.23 0.03 -0.04 3.15 3.39 2k5fA4 PHE 87 HB3 0.03 -0.00 0.25 -0.04 3.06 3.29 2k5fA4 PHE 87 HD2 0.02 0.02 -0.09 -0.04 7.28 7.18 2k5fA4 PHE 87 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2k5fA4 PHE 87 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2k5fA4 ARG 88 H 0.09 0.09 -0.18 -0.55 8.46 7.91 2k5fA4 ARG 88 HA 0.11 0.20 0.49 -0.75 4.34 4.38 2k5fA4 ARG 88 HB2 0.09 0.00 0.02 -0.04 1.90 1.97 2k5fA4 ARG 88 HB3 0.08 0.03 0.17 -0.04 1.80 2.03 2k5fA4 ARG 88 HG2 0.12 -0.08 -0.23 -0.04 1.67 1.44 2k5fA4 ARG 88 HG3 0.10 0.02 -0.02 -0.04 1.67 1.73 2k5fA4 ARG 88 HD2 0.08 -0.02 0.01 -0.04 3.22 3.24 2k5fA4 ARG 88 HD3 0.10 0.08 -0.13 -0.04 3.22 3.23 2k5fA4 ARG 89 H 0.12 0.08 -0.72 -0.55 8.46 7.38 2k5fA4 ARG 89 HA 0.09 0.25 0.78 -0.75 4.34 4.70 2k5fA4 ARG 89 HB2 0.07 0.05 -0.13 -0.04 1.90 1.85 2k5fA4 ARG 89 HB3 0.08 -0.04 0.11 -0.04 1.80 1.91 2k5fA4 ARG 89 HG2 0.09 0.08 0.08 -0.04 1.67 1.88 2k5fA4 ARG 89 HG3 0.10 -0.04 0.10 -0.04 1.67 1.79 2k5fA4 ARG 89 HD2 0.09 0.04 0.07 -0.04 3.22 3.38 2k5fA4 ARG 89 HD3 0.08 -0.09 0.06 -0.04 3.22 3.23 2k5fA4 ARG 90 H 0.11 0.20 -0.16 -0.55 8.46 8.06 2k5fA4 ARG 90 HA 0.09 0.11 0.84 -0.75 4.34 4.63 2k5fA4 ARG 90 HB2 0.09 0.03 0.18 -0.04 1.90 2.15 2k5fA4 ARG 90 HB3 0.07 -0.02 0.07 -0.04 1.80 1.87 2k5fA4 ARG 90 HG2 0.07 0.01 0.04 -0.04 1.67 1.75 2k5fA4 ARG 90 HG3 0.10 0.07 0.03 -0.04 1.67 1.84 2k5fA4 ARG 90 HD2 0.04 0.02 0.04 -0.04 3.22 3.28 2k5fA4 ARG 90 HD3 0.03 -0.02 0.02 -0.04 3.22 3.20 2k5fA4 HIS 91 H 0.12 0.36 -0.03 -0.55 8.41 8.31 2k5fA4 HIS 91 HA 0.08 0.08 0.73 -0.75 4.63 4.77 2k5fA4 HIS 91 HB2 0.07 0.03 -0.24 -0.04 3.26 3.08 2k5fA4 HIS 91 HB3 0.04 0.05 0.11 -0.04 3.20 3.37 2k5fA4 HIS 91 HD2 0.26 0.03 0.07 -0.04 6.97 7.29 2k5fA4 HIS 91 HE1 0.03 0.02 -0.09 -0.04 7.75 7.67 2k5fA4 ARG 92 H -0.31 0.18 0.03 -0.55 8.46 7.81 2k5fA4 ARG 92 HA -0.20 0.21 0.64 -0.75 4.34 4.24 2k5fA4 ARG 92 HB2 -0.27 0.02 0.15 -0.04 1.90 1.76 2k5fA4 ARG 92 HB3 -0.20 -0.02 0.02 -0.04 1.80 1.55 2k5fA4 ARG 92 HG2 -0.65 -0.03 0.00 -0.04 1.67 0.96 2k5fA4 ARG 92 HG3 -0.90 0.02 -0.15 -0.04 1.67 0.60 2k5fA4 ARG 92 HD2 -0.19 -0.00 -0.02 -0.04 3.22 2.97 2k5fA4 ARG 92 HD3 -0.31 0.00 -0.02 -0.04 3.22 2.85 2k5fA4 PHE 93 H -0.69 0.03 -0.40 -0.55 8.34 6.73 2k5fA4 PHE 93 HA -0.16 0.17 0.84 -0.75 4.62 4.71 2k5fA4 PHE 93 HB2 -0.55 0.00 0.02 -0.04 3.15 2.58 2k5fA4 PHE 93 HB3 -0.13 0.06 0.06 -0.04 3.06 3.01 2k5fA4 PHE 93 HD2 -0.11 0.02 0.01 -0.04 7.28 7.16 2k5fA4 PHE 93 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2k5fA4 PHE 93 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2k5fA4 GLY 94 H 0.07 0.22 0.15 -0.55 8.43 8.32 2k5fA4 GLY 94 HA2 0.05 0.12 0.39 -0.51 4.01 4.06 2k5fA4 GLY 94 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 2k5fA4 LYS 95 H 0.02 0.10 0.09 -0.55 8.42 8.08 2k5fA4 LYS 95 HA 0.02 -0.02 0.31 -0.75 4.32 3.88 2k5fA4 LYS 95 HB2 0.02 0.28 0.10 -0.04 1.87 2.24 2k5fA4 LYS 95 HB3 0.02 -0.08 0.06 -0.04 1.79 1.75 2k5fA4 LYS 95 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 2k5fA4 LYS 95 HG3 0.01 -0.04 -0.25 -0.04 1.46 1.14 2k5fA4 LYS 95 HD2 0.02 0.03 -0.07 -0.04 1.69 1.63 2k5fA4 LYS 95 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 2k5fA4 LYS 95 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2k5fA4 LYS 95 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2k5fA4 ARG 96 H 0.02 0.06 -0.02 -0.55 8.46 7.97 2k5fA4 ARG 96 HA 0.01 0.20 0.45 -0.75 4.34 4.25 2k5fA4 ARG 96 HB2 0.01 -0.09 0.01 -0.04 1.90 1.78 2k5fA4 ARG 96 HB3 0.00 -0.04 0.05 -0.04 1.80 1.76 2k5fA4 ARG 96 HG2 0.00 0.02 0.10 -0.04 1.67 1.76 2k5fA4 ARG 96 HG3 0.01 0.20 -0.12 -0.04 1.67 1.72 2k5fA4 ARG 96 HD2 0.00 -0.00 -0.06 -0.04 3.22 3.12 2k5fA4 ARG 96 HD3 -0.00 -0.07 -0.01 -0.04 3.22 3.09 2k5fA4 ALA 97 H 0.01 0.08 0.06 -0.55 8.40 8.00 2k5fA4 ALA 97 HA 0.01 0.15 0.42 -0.75 4.34 4.17 2k5fA4 ALA 97 HB3 0.00 0.04 0.04 -0.04 1.41 1.46 2k5fA4 LEU 98 H -0.02 0.12 0.14 -0.55 8.37 8.06 2k5fA4 LEU 98 HA -0.10 0.06 0.30 -0.75 4.35 3.86 2k5fA4 LEU 98 HB2 0.04 0.18 -0.03 -0.04 1.64 1.79 2k5fA4 LEU 98 HB3 0.03 0.03 0.23 -0.04 1.64 1.89 2k5fA4 LEU 98 HG -0.01 0.04 0.04 -0.04 1.64 1.67 2k5fA4 LEU 98 HD13 0.01 -0.04 -0.07 -0.04 0.93 0.79 2k5fA4 LEU 98 HD23 0.07 0.02 0.01 -0.04 0.89 0.94 2k5fA4 GLU 99 H -0.04 0.01 -0.14 -0.55 8.60 7.88 2k5fA4 GLU 99 HA 0.04 0.13 0.40 -0.75 4.29 4.11 2k5fA4 GLU 99 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 2k5fA4 GLU 99 HB3 0.06 0.04 -0.07 -0.04 1.99 1.98 2k5fA4 GLU 99 HG2 0.01 -0.14 -0.09 -0.04 2.34 2.08 2k5fA4 GLU 99 HG3 0.02 0.02 -0.01 -0.04 2.34 2.32 2k5fA4 HIS 100 H 0.16 0.26 0.21 -0.55 8.41 8.50 2k5fA4 HIS 100 HA -0.06 0.09 0.77 -0.75 4.63 4.68 2k5fA4 HIS 100 HB2 0.08 -0.00 0.20 -0.04 3.26 3.49 2k5fA4 HIS 100 HB3 -0.04 0.02 0.00 -0.04 3.20 3.14 2k5fA4 HIS 100 HD2 0.03 0.12 0.12 -0.04 6.97 7.20 2k5fA4 HIS 100 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.67 2k5fA4 HIS 101 H -0.18 0.21 0.13 -0.55 8.41 8.02 2k5fA4 HIS 101 HA 0.11 0.12 0.63 -0.75 4.63 4.73 2k5fA4 HIS 101 HB2 0.07 -0.00 -0.04 -0.04 3.26 3.25 2k5fA4 HIS 101 HB3 0.03 0.03 -0.02 -0.04 3.20 3.20 2k5fA4 HIS 101 HD2 0.10 -0.09 -0.09 -0.04 6.97 6.85 2k5fA4 HIS 101 HE1 -0.05 0.01 0.05 -0.04 7.75 7.72 2k5fA4 HIS 102 H 0.29 0.23 0.06 -0.55 8.41 8.44 2k5fA4 HIS 102 HA 0.08 0.13 0.87 -0.75 4.63 4.95 2k5fA4 HIS 102 HB2 0.14 0.02 0.16 -0.04 3.26 3.54 2k5fA4 HIS 102 HB3 0.31 -0.01 0.03 -0.04 3.20 3.48 2k5fA4 HIS 102 HD2 0.08 0.14 -0.18 -0.04 6.97 6.96 2k5fA4 HIS 102 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2k5fA4 HIS 103 H 0.33 0.15 -0.05 -0.55 8.41 8.30 2k5fA4 HIS 103 HA 0.16 0.12 0.52 -0.75 4.63 4.67 2k5fA4 HIS 103 HB2 0.10 0.10 0.04 -0.04 3.26 3.45 2k5fA4 HIS 103 HB3 0.13 -0.03 0.04 -0.04 3.20 3.29 2k5fA4 HIS 103 HD2 0.08 0.12 -0.07 -0.04 6.97 7.06 2k5fA4 HIS 103 HE1 -0.00 0.04 0.03 -0.04 7.75 7.77 2k5fA4 HIS 104 H -1.02 -0.04 0.02 -0.55 8.41 6.83 2k5fA4 HIS 104 HA -0.21 0.01 0.28 -0.75 4.63 3.95 2k5fA4 HIS 104 HB2 -0.01 0.28 -0.14 -0.04 3.26 3.35 2k5fA4 HIS 104 HB3 -0.02 -0.11 0.13 -0.04 3.20 3.16 2k5fA4 HIS 104 HD2 0.05 0.05 -0.56 -0.04 6.97 6.47 2k5fA4 HIS 104 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 2k5fA4 HIS 105 H 0.19 0.17 0.05 -0.55 8.41 8.27 2k5fA4 HIS 105 HA 0.07 0.27 0.56 -0.75 4.63 4.77 2k5fA4 HIS 105 HB2 0.05 0.03 -0.21 -0.04 3.26 3.09 2k5fA4 HIS 105 HB3 0.04 -0.01 0.03 -0.04 3.20 3.21 2k5fA4 HIS 105 HD2 0.03 -0.01 0.02 -0.04 6.97 6.96 2k5fA4 HIS 105 HE1 0.03 -0.00 0.00 -0.04 7.75 7.74