============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 7 0.900 2.894 -12.185 20.109 -99.200 -91.000 HIS 51 0.900 6.443 0.036 11.019 -99.200 -91.000 PHE 63 1.000 -7.858 -3.533 -0.347 -99.200 -91.000 PHE 86 1.000 5.797 -4.885 -6.058 -99.200 -91.000 HIS 92 0.900 16.207 0.415 -15.510 -99.200 -91.000 HIS 93 0.900 7.601 1.410 -15.759 -99.200 -91.000 HIS 94 0.900 8.877 8.045 -14.255 -99.200 -91.000 HIS 95 0.900 14.888 7.554 -18.635 -99.200 -91.000 HIS 96 0.900 13.478 5.644 -10.940 -99.200 -91.000 HIS 97 0.900 16.467 8.487 -7.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5rA5 MET 1 HA -0.08 -0.05 0.18 -0.75 4.52 3.82 2k5rA5 MET 1 HB2 -0.08 -0.02 0.06 -0.04 2.15 2.07 2k5rA5 MET 1 HB3 -0.04 -0.01 0.14 -0.04 2.03 2.08 2k5rA5 MET 1 HG2 -0.08 -0.01 -0.11 -0.04 2.63 2.39 2k5rA5 MET 1 HG3 -0.19 0.01 -0.04 -0.04 2.56 2.30 2k5rA5 MET 1 HE3 -0.08 0.00 -0.03 -0.04 2.10 1.95 2k5rA5 ASP 2 H -0.02 0.16 0.09 -0.55 8.40 8.08 2k5rA5 ASP 2 HA -0.02 0.23 0.95 -0.75 4.63 5.04 2k5rA5 ASP 2 HB2 -0.00 0.03 0.02 -0.04 2.71 2.72 2k5rA5 ASP 2 HB3 -0.00 -0.31 0.13 -0.04 2.70 2.48 2k5rA5 ARG 3 H -0.01 0.12 0.21 -0.55 8.46 8.23 2k5rA5 ARG 3 HA -0.09 0.27 0.86 -0.75 4.34 4.62 2k5rA5 ARG 3 HB2 0.00 0.03 0.00 -0.04 1.90 1.90 2k5rA5 ARG 3 HB3 -0.03 0.09 0.05 -0.04 1.80 1.86 2k5rA5 ARG 3 HG2 0.02 -0.11 0.14 -0.04 1.67 1.68 2k5rA5 ARG 3 HG3 0.02 0.06 0.02 -0.04 1.67 1.73 2k5rA5 ARG 3 HD2 -0.01 0.06 -0.04 -0.04 3.22 3.19 2k5rA5 ARG 3 HD3 -0.02 -0.14 -0.09 -0.04 3.22 2.93 2k5rA5 LYS 4 H 0.01 0.05 0.16 -0.55 8.42 8.09 2k5rA5 LYS 4 HA 0.18 0.14 0.59 -0.75 4.32 4.48 2k5rA5 LYS 4 HB2 0.06 0.07 0.08 -0.04 1.87 2.04 2k5rA5 LYS 4 HB3 0.06 0.05 0.15 -0.04 1.79 2.00 2k5rA5 LYS 4 HG2 0.02 -0.15 0.16 -0.04 1.46 1.45 2k5rA5 LYS 4 HG3 0.02 0.07 -0.03 -0.04 1.46 1.49 2k5rA5 LYS 4 HD2 0.02 0.05 0.02 -0.04 1.69 1.73 2k5rA5 LYS 4 HD3 0.02 0.00 0.05 -0.04 1.68 1.72 2k5rA5 LYS 4 HE2 0.01 -0.02 0.04 -0.04 2.99 2.98 2k5rA5 LYS 4 HE3 0.01 0.05 0.03 -0.04 2.99 3.05 2k5rA5 LEU 5 H -0.01 0.04 -0.27 -0.55 8.37 7.59 2k5rA5 LEU 5 HA 0.01 0.17 0.42 -0.75 4.35 4.19 2k5rA5 LEU 5 HB2 -0.00 -0.04 -0.07 -0.04 1.64 1.48 2k5rA5 LEU 5 HB3 0.01 0.08 0.03 -0.04 1.64 1.71 2k5rA5 LEU 5 HG 0.02 0.01 -0.04 -0.04 1.64 1.59 2k5rA5 LEU 5 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 2k5rA5 LEU 5 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.77 2k5rA5 LEU 6 H -0.14 0.12 -1.00 -0.55 8.37 6.80 2k5rA5 LEU 6 HA -0.08 0.15 0.69 -0.75 4.35 4.37 2k5rA5 LEU 6 HB2 -0.42 0.20 0.07 -0.04 1.64 1.46 2k5rA5 LEU 6 HB3 -0.18 -0.03 0.07 -0.04 1.64 1.46 2k5rA5 LEU 6 HG -0.10 -0.03 -0.02 -0.04 1.64 1.45 2k5rA5 LEU 6 HD13 -0.09 -0.02 0.06 -0.04 0.93 0.83 2k5rA5 LEU 6 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 2k5rA5 HIS 7 H -0.11 0.23 -0.18 -0.55 8.41 7.81 2k5rA5 HIS 7 HA 0.01 0.15 0.79 -0.75 4.63 4.83 2k5rA5 HIS 7 HB2 0.00 0.01 0.21 -0.04 3.26 3.45 2k5rA5 HIS 7 HB3 0.00 -0.03 0.04 -0.04 3.20 3.17 2k5rA5 HIS 7 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 2k5rA5 HIS 7 HE1 0.00 -0.07 -0.07 -0.04 7.75 7.57 2k5rA5 LEU 8 H 0.09 0.43 0.16 -0.55 8.37 8.51 2k5rA5 LEU 8 HA 0.05 0.01 0.49 -0.75 4.35 4.15 2k5rA5 LEU 8 HB2 0.04 -0.01 0.16 -0.04 1.64 1.79 2k5rA5 LEU 8 HB3 0.03 0.04 0.05 -0.04 1.64 1.72 2k5rA5 LEU 8 HG 0.03 -0.02 0.02 -0.04 1.64 1.63 2k5rA5 LEU 8 HD13 0.03 0.01 -0.00 -0.04 0.93 0.92 2k5rA5 LEU 8 HD23 0.08 -0.02 0.07 -0.04 0.89 0.97 2k5rA5 LEU 9 H 0.03 0.18 0.25 -0.55 8.37 8.29 2k5rA5 LEU 9 HA 0.02 0.15 0.58 -0.75 4.35 4.35 2k5rA5 LEU 9 HB2 0.02 -0.09 0.15 -0.04 1.64 1.68 2k5rA5 LEU 9 HB3 0.02 0.12 0.05 -0.04 1.64 1.79 2k5rA5 LEU 9 HG 0.01 0.11 -0.27 -0.04 1.64 1.45 2k5rA5 LEU 9 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2k5rA5 LEU 9 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 2k5rA5 CYS 10 H 0.01 0.13 0.15 -0.55 8.50 8.24 2k5rA5 CYS 10 HA 0.01 0.14 0.73 -0.75 4.58 4.71 2k5rA5 CYS 10 HB2 0.01 -0.00 0.03 -0.04 2.97 2.96 2k5rA5 CYS 10 HB3 0.01 -0.02 0.10 -0.04 2.97 3.02 2k5rA5 SER 11 H 0.01 0.19 0.09 -0.55 8.46 8.21 2k5rA5 SER 11 HA 0.01 0.26 0.95 -0.75 4.49 4.96 2k5rA5 SER 11 HB2 0.01 0.02 0.18 -0.04 3.95 4.11 2k5rA5 SER 11 HB3 0.01 -0.04 0.08 -0.04 3.93 3.93 2k5rA5 PRO 12 HA 0.01 0.05 0.38 -0.51 4.44 4.36 2k5rA5 PRO 12 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 2k5rA5 PRO 12 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2k5rA5 PRO 12 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2k5rA5 PRO 12 HG3 0.01 0.04 0.02 -0.04 2.03 2.07 2k5rA5 PRO 12 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 2k5rA5 PRO 12 HD3 0.01 0.26 -0.14 -0.04 3.65 3.74 2k5rA5 ASP 13 H 0.01 0.06 -0.60 -0.55 8.40 7.32 2k5rA5 ASP 13 HA 0.00 0.09 0.40 -0.75 4.63 4.36 2k5rA5 ASP 13 HB2 0.00 0.02 -0.04 -0.04 2.71 2.65 2k5rA5 ASP 13 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 2k5rA5 THR 14 H 0.00 0.47 -0.28 -0.55 8.28 7.92 2k5rA5 THR 14 HA 0.00 0.10 0.59 -0.75 4.39 4.33 2k5rA5 THR 14 HB -0.00 0.00 0.01 -0.04 4.32 4.29 2k5rA5 THR 14 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2k5rA5 ARG 15 H 0.00 0.25 -0.27 -0.55 8.46 7.89 2k5rA5 ARG 15 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2k5rA5 ARG 15 HB2 0.00 0.02 -0.07 -0.04 1.90 1.81 2k5rA5 ARG 15 HB3 0.00 0.19 0.04 -0.04 1.80 1.99 2k5rA5 ARG 15 HG2 0.00 -0.02 0.03 -0.04 1.67 1.64 2k5rA5 ARG 15 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.55 2k5rA5 ARG 15 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2k5rA5 ARG 15 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2k5rA5 GLN 16 H 0.00 0.11 0.06 -0.55 8.47 8.10 2k5rA5 GLN 16 HA -0.00 0.26 0.89 -0.75 4.36 4.75 2k5rA5 GLN 16 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 2k5rA5 GLN 16 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2k5rA5 GLN 16 HG2 -0.01 0.09 -0.12 -0.04 2.40 2.33 2k5rA5 GLN 16 HG3 -0.00 -0.10 -0.55 -0.04 2.39 1.70 2k5rA5 GLN 16 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2k5rA5 GLN 16 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.58 2k5rA5 PRO 17 HA 0.01 0.09 0.50 -0.51 4.44 4.53 2k5rA5 PRO 17 HB2 0.01 -0.04 0.08 -0.04 2.28 2.29 2k5rA5 PRO 17 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2k5rA5 PRO 17 HG2 -0.02 0.03 0.02 -0.04 2.03 2.02 2k5rA5 PRO 17 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2k5rA5 PRO 17 HD2 -0.01 0.12 0.24 -0.04 3.68 3.98 2k5rA5 PRO 17 HD3 -0.00 0.21 0.14 -0.04 3.65 3.95 2k5rA5 LEU 18 H -0.00 0.11 -0.39 -0.55 8.37 7.54 2k5rA5 LEU 18 HA 0.04 0.28 0.89 -0.75 4.35 4.81 2k5rA5 LEU 18 HB2 -0.05 -0.03 -0.02 -0.04 1.64 1.51 2k5rA5 LEU 18 HB3 -0.03 0.03 -0.12 -0.04 1.64 1.48 2k5rA5 LEU 18 HG -0.03 -0.09 -0.36 -0.04 1.64 1.12 2k5rA5 LEU 18 HD13 -0.30 0.01 -0.09 -0.04 0.93 0.50 2k5rA5 LEU 18 HD23 0.14 0.03 -0.08 -0.04 0.89 0.95 2k5rA5 SER 19 H 0.04 0.60 0.20 -0.55 8.46 8.75 2k5rA5 SER 19 HA 0.01 0.16 0.76 -0.75 4.49 4.67 2k5rA5 SER 19 HB2 0.03 0.04 -0.08 -0.04 3.95 3.90 2k5rA5 SER 19 HB3 0.02 -0.06 0.09 -0.04 3.93 3.94 2k5rA5 LEU 20 H 0.02 0.10 0.11 -0.55 8.37 8.06 2k5rA5 LEU 20 HA 0.03 0.21 0.67 -0.75 4.35 4.50 2k5rA5 LEU 20 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 2k5rA5 LEU 20 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 2k5rA5 LEU 20 HG 0.02 0.09 0.04 -0.04 1.64 1.74 2k5rA5 LEU 20 HD13 0.03 -0.02 0.06 -0.04 0.93 0.96 2k5rA5 LEU 20 HD23 0.02 0.02 0.02 -0.04 0.89 0.92 2k5rA5 LEU 21 H 0.04 0.65 0.16 -0.55 8.37 8.67 2k5rA5 LEU 21 HA 0.04 -0.05 0.24 -0.75 4.35 3.83 2k5rA5 LEU 21 HB2 0.04 -0.04 -0.36 -0.04 1.64 1.25 2k5rA5 LEU 21 HB3 0.03 -0.00 -0.06 -0.04 1.64 1.57 2k5rA5 LEU 21 HG 0.03 0.06 -0.37 -0.04 1.64 1.31 2k5rA5 LEU 21 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.82 2k5rA5 LEU 21 HD23 0.02 0.02 -0.21 -0.04 0.89 0.68 2k5rA5 GLU 22 H 0.04 0.11 0.16 -0.55 8.60 8.35 2k5rA5 GLU 22 HA 0.01 0.10 0.46 -0.75 4.29 4.12 2k5rA5 GLU 22 HB2 0.02 0.13 0.16 -0.04 2.09 2.36 2k5rA5 GLU 22 HB3 0.02 -0.05 0.17 -0.04 1.99 2.08 2k5rA5 GLU 22 HG2 -0.01 -0.28 -0.07 -0.04 2.34 1.95 2k5rA5 GLU 22 HG3 0.00 0.06 0.09 -0.04 2.34 2.46 2k5rA5 SER 23 H 0.00 0.21 0.22 -0.55 8.46 8.35 2k5rA5 SER 23 HA -0.01 0.11 0.31 -0.75 4.49 4.15 2k5rA5 SER 23 HB2 -0.01 0.04 0.07 -0.04 3.95 4.02 2k5rA5 SER 23 HB3 0.00 0.10 0.16 -0.04 3.93 4.15 2k5rA5 LYS 24 H -0.01 0.06 -0.25 -0.55 8.42 7.66 2k5rA5 LYS 24 HA -0.03 0.10 0.41 -0.75 4.32 4.04 2k5rA5 LYS 24 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.77 2k5rA5 LYS 24 HB3 -0.06 0.09 0.02 -0.04 1.79 1.80 2k5rA5 LYS 24 HG2 -0.02 -0.11 0.06 -0.04 1.46 1.36 2k5rA5 LYS 24 HG3 -0.03 0.05 0.03 -0.04 1.46 1.47 2k5rA5 LYS 24 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 2k5rA5 LYS 24 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 2k5rA5 LYS 24 HE2 -0.04 0.03 0.02 -0.04 2.99 2.96 2k5rA5 LYS 24 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 2k5rA5 GLY 25 H -0.02 0.14 -0.21 -0.55 8.43 7.80 2k5rA5 GLY 25 HA2 -0.05 0.14 0.56 -0.51 4.01 4.15 2k5rA5 GLY 25 HA3 0.04 0.03 0.27 -0.51 4.01 3.84 2k5rA5 LEU 26 H -0.00 0.48 -0.19 -0.55 8.37 8.11 2k5rA5 LEU 26 HA -0.00 -0.01 0.18 -0.75 4.35 3.76 2k5rA5 LEU 26 HB2 -0.01 0.04 -0.15 -0.04 1.64 1.48 2k5rA5 LEU 26 HB3 -0.03 0.08 0.13 -0.04 1.64 1.78 2k5rA5 LEU 26 HG -0.12 -0.00 -0.21 -0.04 1.64 1.27 2k5rA5 LEU 26 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 2k5rA5 LEU 26 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 2k5rA5 GLU 27 H -0.03 0.46 -0.16 -0.55 8.60 8.32 2k5rA5 GLU 27 HA -0.06 0.03 0.43 -0.75 4.29 3.93 2k5rA5 GLU 27 HB2 -0.03 -0.02 0.06 -0.04 2.09 2.06 2k5rA5 GLU 27 HB3 -0.03 -0.00 0.10 -0.04 1.99 2.01 2k5rA5 GLU 27 HG2 -0.03 0.18 0.08 -0.04 2.34 2.52 2k5rA5 GLU 27 HG3 -0.03 0.03 -0.08 -0.04 2.34 2.22 2k5rA5 ALA 28 H -0.01 0.26 -0.45 -0.55 8.40 7.65 2k5rA5 ALA 28 HA 0.00 0.06 0.50 -0.75 4.34 4.15 2k5rA5 ALA 28 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 2k5rA5 LEU 29 H 0.03 0.59 -0.07 -0.55 8.37 8.37 2k5rA5 LEU 29 HA 0.04 0.00 0.37 -0.75 4.35 4.01 2k5rA5 LEU 29 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 2k5rA5 LEU 29 HB3 0.00 -0.02 -0.09 -0.04 1.64 1.50 2k5rA5 LEU 29 HG 0.03 -0.03 -0.12 -0.04 1.64 1.47 2k5rA5 LEU 29 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 2k5rA5 LEU 29 HD23 0.11 0.01 -0.16 -0.04 0.89 0.81 2k5rA5 ASN 30 H -0.02 0.54 -0.09 -0.55 8.53 8.41 2k5rA5 ASN 30 HA -0.02 -0.01 0.33 -0.75 4.76 4.31 2k5rA5 ASN 30 HB2 -0.05 0.11 0.12 -0.04 2.88 3.02 2k5rA5 ASN 30 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 2k5rA5 ASN 30 HD21 -0.10 0.34 0.09 -0.04 7.03 7.32 2k5rA5 ASN 30 HD22 -0.17 0.33 0.14 -0.04 7.74 8.01 2k5rA5 LYS 31 H -0.01 0.36 -0.34 -0.55 8.42 7.88 2k5rA5 LYS 31 HA 0.01 0.02 0.43 -0.75 4.32 4.02 2k5rA5 LYS 31 HB2 0.01 0.16 0.16 -0.04 1.87 2.16 2k5rA5 LYS 31 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2k5rA5 LYS 31 HG2 -0.00 -0.08 0.05 -0.04 1.46 1.39 2k5rA5 LYS 31 HG3 -0.01 0.25 0.17 -0.04 1.46 1.83 2k5rA5 LYS 31 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 2k5rA5 LYS 31 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2k5rA5 LYS 31 HE2 -0.02 0.06 -0.05 -0.04 2.99 2.94 2k5rA5 LYS 31 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2k5rA5 ALA 32 H 0.02 0.51 -0.18 -0.55 8.40 8.20 2k5rA5 ALA 32 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2k5rA5 ALA 32 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 2k5rA5 ILE 33 H 0.01 0.59 -0.17 -0.55 8.25 8.13 2k5rA5 ILE 33 HA 0.00 0.01 0.42 -0.75 4.18 3.85 2k5rA5 ILE 33 HB 0.00 0.09 0.04 -0.04 1.89 1.98 2k5rA5 ILE 33 HG12 -0.01 -0.07 -0.12 -0.04 1.49 1.25 2k5rA5 ILE 33 HG13 -0.00 0.27 -0.07 -0.04 1.21 1.37 2k5rA5 ILE 33 HG23 0.00 0.02 -0.60 -0.04 0.93 0.31 2k5rA5 ILE 33 HD13 -0.00 0.04 -0.14 -0.04 0.88 0.73 2k5rA5 VAL 34 H 0.01 0.53 -0.14 -0.55 8.24 8.09 2k5rA5 VAL 34 HA 0.01 0.03 0.43 -0.75 4.13 3.86 2k5rA5 VAL 34 HB 0.01 0.13 0.15 -0.04 2.12 2.37 2k5rA5 VAL 34 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.88 2k5rA5 VAL 34 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 2k5rA5 SER 35 H 0.02 0.37 -0.29 -0.55 8.46 8.02 2k5rA5 SER 35 HA 0.03 0.01 0.46 -0.75 4.49 4.23 2k5rA5 SER 35 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 2k5rA5 SER 35 HB3 0.02 0.11 0.20 -0.04 3.93 4.22 2k5rA5 GLY 36 H 0.01 0.34 -0.43 -0.55 8.43 7.81 2k5rA5 GLY 36 HA2 0.00 0.17 0.36 -0.51 4.01 4.03 2k5rA5 GLY 36 HA3 0.01 0.05 0.45 -0.51 4.01 4.01 2k5rA5 THR 37 H 0.00 0.22 -0.17 -0.55 8.28 7.78 2k5rA5 THR 37 HA -0.01 0.15 0.65 -0.75 4.39 4.42 2k5rA5 THR 37 HB -0.00 0.01 0.01 -0.04 4.32 4.29 2k5rA5 THR 37 HG23 0.00 0.02 0.02 -0.04 1.22 1.23 2k5rA5 VAL 38 H -0.01 0.11 -0.24 -0.55 8.24 7.55 2k5rA5 VAL 38 HA -0.03 0.11 0.63 -0.75 4.13 4.08 2k5rA5 VAL 38 HB -0.01 0.03 0.02 -0.04 2.12 2.12 2k5rA5 VAL 38 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 2k5rA5 VAL 38 HG23 -0.01 0.04 -0.31 -0.04 0.95 0.63 2k5rA5 GLN 39 H -0.04 0.14 0.22 -0.55 8.47 8.24 2k5rA5 GLN 39 HA -0.02 0.25 1.07 -0.75 4.36 4.91 2k5rA5 GLN 39 HB2 -0.04 -0.09 0.07 -0.04 2.15 2.05 2k5rA5 GLN 39 HB3 -0.03 0.08 -0.00 -0.04 2.02 2.02 2k5rA5 GLN 39 HG2 -0.02 0.06 -0.21 -0.04 2.40 2.18 2k5rA5 GLN 39 HG3 -0.03 0.02 -0.21 -0.04 2.39 2.13 2k5rA5 GLN 39 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 2k5rA5 GLN 39 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 2k5rA5 ARG 40 H -0.02 0.68 0.21 -0.55 8.46 8.77 2k5rA5 ARG 40 HA -0.04 0.23 0.73 -0.75 4.34 4.50 2k5rA5 ARG 40 HB2 -0.02 0.04 -0.05 -0.04 1.90 1.83 2k5rA5 ARG 40 HB3 -0.02 -0.09 0.03 -0.04 1.80 1.69 2k5rA5 ARG 40 HG2 -0.01 -0.34 -0.02 -0.04 1.67 1.26 2k5rA5 ARG 40 HG3 -0.02 0.23 0.14 -0.04 1.67 1.98 2k5rA5 ARG 40 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.08 2k5rA5 ARG 40 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 2k5rA5 ALA 41 H -0.04 0.33 0.13 -0.55 8.40 8.27 2k5rA5 ALA 41 HA -0.04 0.07 0.31 -0.75 4.34 3.92 2k5rA5 ALA 41 HB3 -0.03 0.03 0.16 -0.04 1.41 1.53 2k5rA5 ASP 42 H -0.01 -0.02 -0.66 -0.55 8.40 7.15 2k5rA5 ASP 42 HA -0.01 0.17 0.73 -0.75 4.63 4.77 2k5rA5 ASP 42 HB2 -0.00 0.03 0.06 -0.04 2.71 2.75 2k5rA5 ASP 42 HB3 -0.00 -0.01 0.03 -0.04 2.70 2.68 2k5rA5 GLY 43 H -0.02 0.42 -0.02 -0.55 8.43 8.27 2k5rA5 GLY 43 HA2 -0.02 0.05 0.28 -0.51 4.01 3.81 2k5rA5 GLY 43 HA3 -0.01 0.17 0.83 -0.51 4.01 4.49 2k5rA5 SER 44 H -0.01 -0.10 0.02 -0.55 8.46 7.82 2k5rA5 SER 44 HA -0.01 0.23 0.73 -0.75 4.49 4.69 2k5rA5 SER 44 HB2 -0.00 0.02 -0.01 -0.04 3.95 3.92 2k5rA5 SER 44 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.83 2k5rA5 ILE 45 H -0.01 0.12 0.16 -0.55 8.25 7.97 2k5rA5 ILE 45 HA -0.01 0.28 0.85 -0.75 4.18 4.54 2k5rA5 ILE 45 HB -0.00 -0.10 0.11 -0.04 1.89 1.85 2k5rA5 ILE 45 HG12 -0.01 -0.13 -0.01 -0.04 1.49 1.30 2k5rA5 ILE 45 HG13 -0.00 0.02 0.03 -0.04 1.21 1.22 2k5rA5 ILE 45 HG23 -0.00 0.06 -0.12 -0.04 0.93 0.83 2k5rA5 ILE 45 HD13 -0.01 0.05 -0.13 -0.04 0.88 0.75 2k5rA5 GLN 46 H -0.01 0.77 0.18 -0.55 8.47 8.85 2k5rA5 GLN 46 HA -0.01 -0.04 0.54 -0.75 4.36 4.10 2k5rA5 GLN 46 HB2 -0.02 -0.03 -0.18 -0.04 2.15 1.88 2k5rA5 GLN 46 HB3 -0.01 0.02 -0.00 -0.04 2.02 1.98 2k5rA5 GLN 46 HG2 -0.01 0.00 -0.12 -0.04 2.40 2.23 2k5rA5 GLN 46 HG3 -0.00 0.04 -0.33 -0.04 2.39 2.06 2k5rA5 GLN 46 HE21 -0.01 0.03 -0.09 -0.04 6.97 6.85 2k5rA5 GLN 46 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2k5rA5 ASN 47 H 0.00 0.04 0.21 -0.55 8.53 8.24 2k5rA5 ASN 47 HA 0.00 0.32 0.83 -0.75 4.76 5.16 2k5rA5 ASN 47 HB2 0.01 -0.05 0.04 -0.04 2.88 2.83 2k5rA5 ASN 47 HB3 0.01 -0.00 0.08 -0.04 2.79 2.84 2k5rA5 ASN 47 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.95 2k5rA5 ASN 47 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.64 2k5rA5 GLN 48 H 0.01 -0.06 0.08 -0.55 8.47 7.95 2k5rA5 GLN 48 HA 0.01 0.09 0.60 -0.75 4.36 4.31 2k5rA5 GLN 48 HB2 0.01 -0.03 0.13 -0.04 2.15 2.21 2k5rA5 GLN 48 HB3 0.02 0.11 0.04 -0.04 2.02 2.14 2k5rA5 GLN 48 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2k5rA5 GLN 48 HG3 0.01 -0.12 0.04 -0.04 2.39 2.28 2k5rA5 GLN 48 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2k5rA5 GLN 48 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2k5rA5 SER 49 H 0.02 0.13 0.17 -0.55 8.46 8.22 2k5rA5 SER 49 HA 0.01 0.12 0.55 -0.75 4.49 4.41 2k5rA5 SER 49 HB2 0.02 -0.03 0.10 -0.04 3.95 3.99 2k5rA5 SER 49 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2k5rA5 LEU 50 H -0.01 0.21 0.14 -0.55 8.37 8.17 2k5rA5 LEU 50 HA 0.08 0.10 0.63 -0.75 4.35 4.41 2k5rA5 LEU 50 HB2 0.03 0.00 -0.03 -0.04 1.64 1.60 2k5rA5 LEU 50 HB3 0.03 0.15 -0.10 -0.04 1.64 1.68 2k5rA5 LEU 50 HG 0.00 -0.03 -0.22 -0.04 1.64 1.36 2k5rA5 LEU 50 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.66 2k5rA5 LEU 50 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2k5rA5 HIS 51 H 0.15 0.13 0.19 -0.55 8.41 8.33 2k5rA5 HIS 51 HA 0.01 0.20 0.86 -0.75 4.63 4.94 2k5rA5 HIS 51 HB2 0.00 0.05 0.09 -0.04 3.26 3.36 2k5rA5 HIS 51 HB3 -0.00 0.00 0.03 -0.04 3.20 3.19 2k5rA5 HIS 51 HD2 -0.00 -0.01 0.02 -0.04 6.97 6.94 2k5rA5 HIS 51 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 2k5rA5 GLU 52 H 0.09 0.02 0.17 -0.55 8.60 8.33 2k5rA5 GLU 52 HA 0.05 0.20 0.94 -0.75 4.29 4.72 2k5rA5 GLU 52 HB2 0.04 0.03 0.10 -0.04 2.09 2.23 2k5rA5 GLU 52 HB3 0.04 0.01 -0.03 -0.04 1.99 1.97 2k5rA5 GLU 52 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.25 2k5rA5 GLU 52 HG3 0.04 0.11 -0.09 -0.04 2.34 2.36 2k5rA5 ALA 53 H 0.04 0.25 0.16 -0.55 8.40 8.30 2k5rA5 ALA 53 HA 0.05 0.03 0.66 -0.75 4.34 4.33 2k5rA5 ALA 53 HB3 0.04 0.10 -0.08 -0.04 1.41 1.42 2k5rA5 LEU 54 H 0.10 0.73 0.07 -0.55 8.37 8.72 2k5rA5 LEU 54 HA 0.07 0.25 1.06 -0.75 4.35 4.97 2k5rA5 LEU 54 HB2 0.19 -0.08 -0.08 -0.04 1.64 1.63 2k5rA5 LEU 54 HB3 0.08 0.06 -0.14 -0.04 1.64 1.60 2k5rA5 LEU 54 HG 0.06 -0.10 -0.55 -0.04 1.64 1.00 2k5rA5 LEU 54 HD13 -0.03 0.01 -0.34 -0.04 0.93 0.53 2k5rA5 LEU 54 HD23 0.02 0.04 -0.31 -0.04 0.89 0.60 2k5rA5 ILE 55 H 0.07 0.67 0.12 -0.55 8.25 8.56 2k5rA5 ILE 55 HA 0.08 0.16 0.93 -0.75 4.18 4.60 2k5rA5 ILE 55 HB 0.06 -0.13 -0.02 -0.04 1.89 1.76 2k5rA5 ILE 55 HG12 0.07 -0.04 0.01 -0.04 1.49 1.49 2k5rA5 ILE 55 HG13 0.06 0.26 -0.01 -0.04 1.21 1.48 2k5rA5 ILE 55 HG23 0.05 0.02 -0.24 -0.04 0.93 0.72 2k5rA5 ILE 55 HD13 0.06 0.01 0.08 -0.04 0.88 1.00 2k5rA5 THR 56 H 0.07 0.31 0.31 -0.55 8.28 8.42 2k5rA5 THR 56 HA 0.11 0.25 0.77 -0.75 4.39 4.76 2k5rA5 THR 56 HB 0.07 -0.08 0.19 -0.04 4.32 4.46 2k5rA5 THR 56 HG23 0.18 0.06 -0.01 -0.04 1.22 1.41 2k5rA5 ARG 57 H 0.05 0.42 0.32 -0.55 8.46 8.70 2k5rA5 ARG 57 HA 0.03 0.10 0.43 -0.75 4.34 4.14 2k5rA5 ARG 57 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 2k5rA5 ARG 57 HB3 0.02 0.08 0.23 -0.04 1.80 2.09 2k5rA5 ARG 57 HG2 0.03 0.03 0.21 -0.04 1.67 1.90 2k5rA5 ARG 57 HG3 0.03 -0.07 0.03 -0.04 1.67 1.61 2k5rA5 ARG 57 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 2k5rA5 ARG 57 HD3 0.02 0.02 0.06 -0.04 3.22 3.28 2k5rA5 ASP 58 H 0.03 -0.01 -0.20 -0.55 8.40 7.68 2k5rA5 ASP 58 HA 0.02 0.24 0.65 -0.75 4.63 4.78 2k5rA5 ASP 58 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 2k5rA5 ASP 58 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 2k5rA5 ARG 59 H 0.03 0.11 -0.36 -0.55 8.46 7.69 2k5rA5 ARG 59 HA 0.03 -0.00 0.32 -0.75 4.34 3.94 2k5rA5 ARG 59 HB2 0.09 0.19 -0.15 -0.04 1.90 1.98 2k5rA5 ARG 59 HB3 0.16 -0.04 0.17 -0.04 1.80 2.05 2k5rA5 ARG 59 HG2 0.07 -0.03 0.01 -0.04 1.67 1.68 2k5rA5 ARG 59 HG3 0.06 0.10 -0.26 -0.04 1.67 1.52 2k5rA5 ARG 59 HD2 0.09 0.04 -0.06 -0.04 3.22 3.24 2k5rA5 ARG 59 HD3 0.13 -0.05 -0.00 -0.04 3.22 3.26 2k5rA5 LYS 60 H -0.03 -0.08 -0.44 -0.55 8.42 7.32 2k5rA5 LYS 60 HA -0.15 0.20 0.76 -0.75 4.32 4.37 2k5rA5 LYS 60 HB2 -0.05 -0.06 0.01 -0.04 1.87 1.72 2k5rA5 LYS 60 HB3 -0.08 -0.01 0.05 -0.04 1.79 1.70 2k5rA5 LYS 60 HG2 -0.06 0.07 -0.04 -0.04 1.46 1.39 2k5rA5 LYS 60 HG3 -0.03 0.05 -0.13 -0.04 1.46 1.31 2k5rA5 LYS 60 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.59 2k5rA5 LYS 60 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.64 2k5rA5 LYS 60 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 2k5rA5 LYS 60 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2k5rA5 GLN 61 H -0.06 -0.06 0.06 -0.55 8.47 7.86 2k5rA5 GLN 61 HA -0.17 0.47 1.04 -0.75 4.36 4.94 2k5rA5 GLN 61 HB2 -0.14 -0.10 0.01 -0.04 2.15 1.88 2k5rA5 GLN 61 HB3 -0.36 0.04 -0.06 -0.04 2.02 1.60 2k5rA5 GLN 61 HG2 -0.14 0.10 -0.18 -0.04 2.40 2.14 2k5rA5 GLN 61 HG3 -0.09 -0.13 -0.30 -0.04 2.39 1.82 2k5rA5 GLN 61 HE21 -0.05 -0.02 -0.09 -0.04 6.97 6.77 2k5rA5 GLN 61 HE22 -0.03 0.02 -0.05 -0.04 7.69 7.59 2k5rA5 VAL 62 H -0.23 0.64 0.32 -0.55 8.24 8.41 2k5rA5 VAL 62 HA -0.03 0.16 1.03 -0.75 4.13 4.54 2k5rA5 VAL 62 HB -0.07 -0.02 0.09 -0.04 2.12 2.08 2k5rA5 VAL 62 HG13 0.02 0.04 -0.13 -0.04 0.97 0.86 2k5rA5 VAL 62 HG23 -0.02 -0.02 -0.24 -0.04 0.95 0.63 2k5rA5 PHE 63 H 0.18 0.60 0.27 -0.55 8.34 8.85 2k5rA5 PHE 63 HA -0.00 0.27 0.66 -0.75 4.62 4.79 2k5rA5 PHE 63 HB2 0.00 -0.07 0.01 -0.04 3.15 3.05 2k5rA5 PHE 63 HB3 0.00 0.20 0.15 -0.04 3.06 3.38 2k5rA5 PHE 63 HD2 -0.00 0.04 -0.19 -0.04 7.28 7.09 2k5rA5 PHE 63 HE2 -0.01 -0.06 -0.32 -0.04 7.38 6.95 2k5rA5 PHE 63 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 2k5rA5 ARG 64 H 0.20 0.21 0.22 -0.55 8.46 8.54 2k5rA5 ARG 64 HA 0.07 0.16 1.00 -0.75 4.34 4.82 2k5rA5 ARG 64 HB2 0.04 0.08 -0.07 -0.04 1.90 1.91 2k5rA5 ARG 64 HB3 0.06 -0.07 0.01 -0.04 1.80 1.76 2k5rA5 ARG 64 HG2 0.04 0.07 0.00 -0.04 1.67 1.74 2k5rA5 ARG 64 HG3 0.04 0.04 0.07 -0.04 1.67 1.78 2k5rA5 ARG 64 HD2 0.02 0.01 -0.06 -0.04 3.22 3.15 2k5rA5 ARG 64 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.07 2k5rA5 ILE 65 H 0.05 0.42 0.20 -0.55 8.25 8.37 2k5rA5 ILE 65 HA 0.03 0.11 0.98 -0.75 4.18 4.55 2k5rA5 ILE 65 HB 0.03 0.05 -0.12 -0.04 1.89 1.81 2k5rA5 ILE 65 HG12 0.03 -0.04 -0.29 -0.04 1.49 1.15 2k5rA5 ILE 65 HG13 0.04 -0.11 -0.51 -0.04 1.21 0.59 2k5rA5 ILE 65 HG23 0.02 0.01 -0.63 -0.04 0.93 0.29 2k5rA5 ILE 65 HD13 0.03 0.00 -0.28 -0.04 0.88 0.59 2k5rA5 GLU 66 H 0.02 0.41 0.19 -0.55 8.60 8.68 2k5rA5 GLU 66 HA 0.02 0.19 0.92 -0.75 4.29 4.67 2k5rA5 GLU 66 HB2 0.02 0.02 0.04 -0.04 2.09 2.13 2k5rA5 GLU 66 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2k5rA5 GLU 66 HG2 0.02 0.05 0.15 -0.04 2.34 2.51 2k5rA5 GLU 66 HG3 0.01 -0.12 0.19 -0.04 2.34 2.37 2k5rA5 ASP 67 H 0.02 0.24 0.08 -0.55 8.40 8.19 2k5rA5 ASP 67 HA 0.01 0.08 0.37 -0.75 4.63 4.34 2k5rA5 ASP 67 HB2 0.01 0.01 -0.08 -0.04 2.71 2.60 2k5rA5 ASP 67 HB3 0.01 -0.04 0.15 -0.04 2.70 2.78 2k5rA5 SER 68 H 0.01 0.23 0.47 -0.55 8.46 8.62 2k5rA5 SER 68 HA 0.01 0.12 0.51 -0.75 4.49 4.38 2k5rA5 SER 68 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 2k5rA5 SER 68 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 2k5rA5 ILE 69 H 0.01 0.58 0.26 -0.55 8.25 8.55 2k5rA5 ILE 69 HA 0.00 0.20 0.63 -0.75 4.18 4.26 2k5rA5 ILE 69 HB 0.01 -0.04 0.20 -0.04 1.89 2.02 2k5rA5 ILE 69 HG12 0.01 -0.09 0.10 -0.04 1.49 1.46 2k5rA5 ILE 69 HG13 0.00 0.00 0.03 -0.04 1.21 1.20 2k5rA5 ILE 69 HG23 -0.00 0.00 -0.15 -0.04 0.93 0.74 2k5rA5 ILE 69 HD13 0.00 0.03 -0.11 -0.04 0.88 0.76 2k5rA5 PRO 70 HA 0.00 0.04 0.42 -0.51 4.44 4.40 2k5rA5 PRO 70 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 2k5rA5 PRO 70 HB3 -0.01 0.04 -0.03 -0.04 2.02 1.99 2k5rA5 PRO 70 HG2 -0.02 -0.01 0.13 -0.04 2.03 2.09 2k5rA5 PRO 70 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 2k5rA5 PRO 70 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 2k5rA5 PRO 70 HD3 -0.00 0.31 0.20 -0.04 3.65 4.11 2k5rA5 VAL 71 H 0.01 0.34 0.30 -0.55 8.24 8.35 2k5rA5 VAL 71 HA -0.02 0.01 0.52 -0.75 4.13 3.89 2k5rA5 VAL 71 HB 0.06 0.22 0.33 -0.04 2.12 2.69 2k5rA5 VAL 71 HG13 0.04 -0.02 -0.01 -0.04 0.97 0.95 2k5rA5 VAL 71 HG23 0.02 0.01 0.09 -0.04 0.95 1.03 2k5rA5 LEU 72 H -0.10 0.26 0.23 -0.55 8.37 8.22 2k5rA5 LEU 72 HA -0.62 0.14 0.55 -0.75 4.35 3.66 2k5rA5 LEU 72 HB2 -0.15 -0.01 0.02 -0.04 1.64 1.46 2k5rA5 LEU 72 HB3 -0.30 -0.01 0.08 -0.04 1.64 1.37 2k5rA5 LEU 72 HG -0.12 0.19 0.00 -0.04 1.64 1.67 2k5rA5 LEU 72 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.77 2k5rA5 LEU 72 HD23 -0.20 -0.01 -0.24 -0.04 0.89 0.40 2k5rA5 LEU 73 H -0.04 -0.04 -0.27 -0.55 8.37 7.47 2k5rA5 LEU 73 HA 0.01 0.17 0.44 -0.75 4.35 4.21 2k5rA5 LEU 73 HB2 0.05 -0.05 0.05 -0.04 1.64 1.65 2k5rA5 LEU 73 HB3 0.04 0.00 0.05 -0.04 1.64 1.69 2k5rA5 LEU 73 HG -0.01 -0.07 0.06 -0.04 1.64 1.58 2k5rA5 LEU 73 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2k5rA5 LEU 73 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.87 2k5rA5 PRO 74 HA 0.30 0.11 0.27 -0.51 4.44 4.61 2k5rA5 PRO 74 HB2 0.05 0.07 -0.00 -0.04 2.28 2.37 2k5rA5 PRO 74 HB3 0.10 0.06 0.11 -0.04 2.02 2.25 2k5rA5 PRO 74 HG2 0.05 0.02 0.03 -0.04 2.03 2.08 2k5rA5 PRO 74 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 2k5rA5 PRO 74 HD2 0.05 0.05 0.21 -0.04 3.68 3.95 2k5rA5 PRO 74 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 2k5rA5 GLU 75 H 0.08 0.04 -0.60 -0.55 8.60 7.58 2k5rA5 GLU 75 HA 0.03 0.07 0.30 -0.75 4.29 3.94 2k5rA5 GLU 75 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 2k5rA5 GLU 75 HB3 0.03 0.03 -0.03 -0.04 1.99 1.98 2k5rA5 GLU 75 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.26 2k5rA5 GLU 75 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 2k5rA5 GLU 76 H 0.13 0.32 -0.23 -0.55 8.60 8.28 2k5rA5 GLU 76 HA 0.02 0.12 0.45 -0.75 4.29 4.12 2k5rA5 GLU 76 HB2 0.21 0.03 0.14 -0.04 2.09 2.43 2k5rA5 GLU 76 HB3 0.07 0.00 0.18 -0.04 1.99 2.20 2k5rA5 GLU 76 HG2 0.10 -0.03 0.02 -0.04 2.34 2.38 2k5rA5 GLU 76 HG3 0.08 0.05 0.05 -0.04 2.34 2.47 2k5rA5 ALA 77 H -0.04 0.34 -0.68 -0.55 8.40 7.46 2k5rA5 ALA 77 HA -0.69 0.05 0.24 -0.75 4.34 3.19 2k5rA5 ALA 77 HB3 -0.25 -0.02 0.08 -0.04 1.41 1.17 2k5rA5 ILE 78 H -0.25 0.81 0.50 -0.55 8.25 8.77 2k5rA5 ILE 78 HA -0.11 0.21 0.86 -0.75 4.18 4.39 2k5rA5 ILE 78 HB -0.10 -0.02 0.19 -0.04 1.89 1.91 2k5rA5 ILE 78 HG12 -0.07 0.28 0.03 -0.04 1.49 1.68 2k5rA5 ILE 78 HG13 -0.04 -0.05 -0.05 -0.04 1.21 1.02 2k5rA5 ILE 78 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 2k5rA5 ILE 78 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 2k5rA5 ALA 79 H -0.10 0.29 0.20 -0.55 8.40 8.24 2k5rA5 ALA 79 HA -0.14 0.24 0.88 -0.75 4.34 4.57 2k5rA5 ALA 79 HB3 -0.10 0.01 0.11 -0.04 1.41 1.39 2k5rA5 THR 80 H -0.19 0.79 0.31 -0.55 8.28 8.64 2k5rA5 THR 80 HA -0.23 0.03 0.30 -0.75 4.39 3.73 2k5rA5 THR 80 HB -1.02 0.01 0.10 -0.04 4.32 3.36 2k5rA5 THR 80 HG23 -0.33 0.05 -0.11 -0.04 1.22 0.78 2k5rA5 ILE 81 H -0.15 0.07 -0.37 -0.55 8.25 7.25 2k5rA5 ILE 81 HA -0.10 0.12 0.39 -0.75 4.18 3.83 2k5rA5 ILE 81 HB -0.10 -0.02 0.07 -0.04 1.89 1.79 2k5rA5 ILE 81 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.31 2k5rA5 ILE 81 HG13 -0.08 0.05 -0.09 -0.04 1.21 1.05 2k5rA5 ILE 81 HG23 -0.09 -0.00 -0.09 -0.04 0.93 0.71 2k5rA5 ILE 81 HD13 -0.11 0.01 0.03 -0.04 0.88 0.77 2k5rA5 GLN 82 H -0.09 0.36 -0.31 -0.55 8.47 7.88 2k5rA5 GLN 82 HA -0.06 0.14 0.57 -0.75 4.36 4.25 2k5rA5 GLN 82 HB2 -0.06 0.06 0.14 -0.04 2.15 2.24 2k5rA5 GLN 82 HB3 -0.05 0.26 0.19 -0.04 2.02 2.38 2k5rA5 GLN 82 HG2 -0.07 -0.10 0.02 -0.04 2.40 2.20 2k5rA5 GLN 82 HG3 -0.05 -0.14 0.14 -0.04 2.39 2.30 2k5rA5 GLN 82 HE21 -0.04 0.01 0.05 -0.04 6.97 6.95 2k5rA5 GLN 82 HE22 -0.05 -0.06 0.03 -0.04 7.69 7.57 2k5rA5 ILE 83 H -0.07 0.40 -0.56 -0.55 8.25 7.47 2k5rA5 ILE 83 HA 0.01 0.06 0.61 -0.75 4.18 4.10 2k5rA5 ILE 83 HB -0.00 0.18 0.24 -0.04 1.89 2.27 2k5rA5 ILE 83 HG12 -0.09 0.01 -0.02 -0.04 1.49 1.35 2k5rA5 ILE 83 HG13 -0.03 -0.04 -0.06 -0.04 1.21 1.04 2k5rA5 ILE 83 HG23 0.15 -0.06 -0.14 -0.04 0.93 0.83 2k5rA5 ILE 83 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 2k5rA5 ALA 84 H 0.03 0.35 0.08 -0.55 8.40 8.31 2k5rA5 ALA 84 HA 0.05 0.13 0.32 -0.75 4.34 4.08 2k5rA5 ALA 84 HB3 0.14 0.01 0.05 -0.04 1.41 1.58 2k5rA5 ASN 85 H 0.08 -0.03 -0.66 -0.55 8.53 7.38 2k5rA5 ASN 85 HA 0.05 0.17 0.56 -0.75 4.76 4.78 2k5rA5 ASN 85 HB2 0.06 0.04 -0.02 -0.04 2.88 2.93 2k5rA5 ASN 85 HB3 0.03 -0.02 0.11 -0.04 2.79 2.87 2k5rA5 ASN 85 HD21 0.03 0.08 -0.05 -0.04 7.03 7.05 2k5rA5 ASN 85 HD22 0.04 0.05 -0.28 -0.04 7.74 7.50 2k5rA5 PHE 86 H 0.20 0.45 -0.31 -0.55 8.34 8.12 2k5rA5 PHE 86 HA -0.01 0.02 0.49 -0.75 4.62 4.37 2k5rA5 PHE 86 HB2 -0.01 0.08 0.17 -0.04 3.15 3.35 2k5rA5 PHE 86 HB3 -0.00 -0.01 0.05 -0.04 3.06 3.06 2k5rA5 PHE 86 HD2 -0.01 -0.04 -0.09 -0.04 7.28 7.11 2k5rA5 PHE 86 HE2 -0.01 -0.07 -0.01 -0.04 7.38 7.26 2k5rA5 PHE 86 HZ -0.01 -0.04 0.03 -0.04 7.32 7.26 2k5rA5 PRO 87 HA -0.05 0.08 0.40 -0.51 4.44 4.36 2k5rA5 PRO 87 HB2 -0.11 -0.01 0.01 -0.04 2.28 2.13 2k5rA5 PRO 87 HB3 -0.10 0.04 0.09 -0.04 2.02 2.01 2k5rA5 PRO 87 HG2 -0.32 -0.03 0.13 -0.04 2.03 1.77 2k5rA5 PRO 87 HG3 -0.21 0.01 0.09 -0.04 2.03 1.88 2k5rA5 PRO 87 HD2 -1.02 0.01 0.20 -0.04 3.68 2.84 2k5rA5 PRO 87 HD3 -0.28 0.25 0.32 -0.04 3.65 3.90 2k5rA5 ASP 88 H -0.01 0.26 0.20 -0.55 8.40 8.30 2k5rA5 ASP 88 HA -0.01 0.06 0.35 -0.75 4.63 4.28 2k5rA5 ASP 88 HB2 0.09 0.13 -0.19 -0.04 2.71 2.70 2k5rA5 ASP 88 HB3 0.05 0.07 0.10 -0.04 2.70 2.87 2k5rA5 LYS 89 H 0.02 0.08 0.13 -0.55 8.42 8.10 2k5rA5 LYS 89 HA 0.02 0.13 0.53 -0.75 4.32 4.25 2k5rA5 LYS 89 HB2 0.03 -0.09 0.15 -0.04 1.87 1.92 2k5rA5 LYS 89 HB3 0.02 0.04 0.12 -0.04 1.79 1.93 2k5rA5 LYS 89 HG2 0.03 -0.01 0.09 -0.04 1.46 1.54 2k5rA5 LYS 89 HG3 0.04 -0.03 -0.16 -0.04 1.46 1.27 2k5rA5 LYS 89 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 2k5rA5 LYS 89 HD3 0.02 0.01 0.02 -0.04 1.68 1.70 2k5rA5 LYS 89 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.94 2k5rA5 LYS 89 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2k5rA5 LEU 90 H 0.04 0.11 0.09 -0.55 8.37 8.07 2k5rA5 LEU 90 HA 0.08 0.19 0.31 -0.75 4.35 4.17 2k5rA5 LEU 90 HB2 0.08 -0.03 0.16 -0.04 1.64 1.81 2k5rA5 LEU 90 HB3 0.15 0.03 0.18 -0.04 1.64 1.96 2k5rA5 LEU 90 HG 0.05 -0.06 0.08 -0.04 1.64 1.67 2k5rA5 LEU 90 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 2k5rA5 LEU 90 HD23 0.08 0.03 -0.04 -0.04 0.89 0.92 2k5rA5 GLU 91 H 0.01 0.57 -0.53 -0.55 8.60 8.10 2k5rA5 GLU 91 HA 0.08 0.03 0.51 -0.75 4.29 4.16 2k5rA5 GLU 91 HB2 0.05 -0.06 -0.03 -0.04 2.09 2.01 2k5rA5 GLU 91 HB3 0.03 0.09 0.10 -0.04 1.99 2.17 2k5rA5 GLU 91 HG2 0.16 -0.07 -0.28 -0.04 2.34 2.11 2k5rA5 GLU 91 HG3 0.10 -0.00 -0.07 -0.04 2.34 2.32 2k5rA5 HIS 92 H 0.15 0.20 0.11 -0.55 8.41 8.33 2k5rA5 HIS 92 HA -0.15 0.23 0.91 -0.75 4.63 4.87 2k5rA5 HIS 92 HB2 -0.05 -0.01 0.17 -0.04 3.26 3.34 2k5rA5 HIS 92 HB3 -0.13 -0.01 0.06 -0.04 3.20 3.08 2k5rA5 HIS 92 HD2 0.03 0.01 -0.00 -0.04 6.97 6.96 2k5rA5 HIS 92 HE1 0.02 -0.04 -0.08 -0.04 7.75 7.61 2k5rA5 HIS 93 H -0.37 0.30 -0.10 -0.55 8.41 7.69 2k5rA5 HIS 93 HA -0.05 0.15 0.68 -0.75 4.63 4.66 2k5rA5 HIS 93 HB2 -0.02 0.00 0.12 -0.04 3.26 3.32 2k5rA5 HIS 93 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.08 2k5rA5 HIS 93 HD2 -0.02 -0.01 -0.29 -0.04 6.97 6.60 2k5rA5 HIS 93 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 2k5rA5 HIS 94 H -0.30 0.11 -0.27 -0.55 8.41 7.40 2k5rA5 HIS 94 HA -0.16 0.09 0.67 -0.75 4.63 4.47 2k5rA5 HIS 94 HB2 -0.04 0.04 -0.22 -0.04 3.26 3.01 2k5rA5 HIS 94 HB3 -0.41 -0.00 -0.00 -0.04 3.20 2.74 2k5rA5 HIS 94 HD2 -0.32 -0.05 -0.26 -0.04 6.97 6.29 2k5rA5 HIS 94 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 2k5rA5 HIS 95 H -0.44 0.12 0.08 -0.55 8.41 7.63 2k5rA5 HIS 95 HA -0.05 0.09 0.58 -0.75 4.63 4.50 2k5rA5 HIS 95 HB2 -0.17 -0.00 0.09 -0.04 3.26 3.14 2k5rA5 HIS 95 HB3 -0.05 0.02 -0.00 -0.04 3.20 3.12 2k5rA5 HIS 95 HD2 -0.08 0.00 0.01 -0.04 6.97 6.85 2k5rA5 HIS 95 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.66 2k5rA5 HIS 96 H 0.30 0.21 0.15 -0.55 8.41 8.53 2k5rA5 HIS 96 HA -0.08 0.05 0.49 -0.75 4.63 4.33 2k5rA5 HIS 96 HB2 -0.30 -0.02 -0.01 -0.04 3.26 2.88 2k5rA5 HIS 96 HB3 0.02 0.16 -0.08 -0.04 3.20 3.26 2k5rA5 HIS 96 HD2 -0.02 -0.02 -0.07 -0.04 6.97 6.82 2k5rA5 HIS 96 HE1 -0.03 -0.01 0.04 -0.04 7.75 7.71 2k5rA5 HIS 97 H -0.09 0.16 0.04 -0.55 8.41 7.97 2k5rA5 HIS 97 HA 0.02 0.05 0.19 -0.75 4.63 4.14 2k5rA5 HIS 97 HB2 -0.05 0.27 0.27 -0.04 3.26 3.71 2k5rA5 HIS 97 HB3 -0.02 -0.02 0.10 -0.04 3.20 3.22 2k5rA5 HIS 97 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2k5rA5 HIS 97 HE1 -0.11 0.02 -0.07 -0.04 7.75 7.55