============================================================================= 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 -3.375 -22.274 -23.269 -99.200 -91.000 HIS 51 0.900 4.495 -1.379 12.658 -99.200 -91.000 PHE 63 1.000 -7.939 -3.454 -0.330 -99.200 -91.000 PHE 86 1.000 5.044 -4.170 -5.524 -99.200 -91.000 HIS 92 0.900 12.260 -12.021 -18.135 -99.200 -91.000 HIS 93 0.900 2.671 -13.772 -15.397 -99.200 -91.000 HIS 94 0.900 5.988 -5.500 -19.638 -99.200 -91.000 HIS 95 0.900 1.214 -10.397 -21.220 -99.200 -91.000 HIS 96 0.900 0.112 -0.961 -18.355 -99.200 -91.000 HIS 97 0.900 -5.499 -5.631 -20.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5rA3 MET 1 HA 0.08 0.08 0.15 -0.75 4.52 4.08 2k5rA3 MET 1 HB2 0.05 0.03 0.09 -0.04 2.15 2.29 2k5rA3 MET 1 HB3 0.06 -0.02 0.19 -0.04 2.03 2.22 2k5rA3 MET 1 HG2 0.07 0.04 0.11 -0.04 2.63 2.81 2k5rA3 MET 1 HG3 0.07 0.06 0.07 -0.04 2.56 2.72 2k5rA3 MET 1 HE3 0.11 0.02 0.06 -0.04 2.10 2.25 2k5rA3 ASP 2 H 0.01 0.28 0.05 -0.55 8.40 8.19 2k5rA3 ASP 2 HA 0.01 0.08 0.29 -0.75 4.63 4.26 2k5rA3 ASP 2 HB2 -0.07 0.05 0.18 -0.04 2.71 2.83 2k5rA3 ASP 2 HB3 0.01 -0.10 0.21 -0.04 2.70 2.78 2k5rA3 ARG 3 H -0.00 0.62 -0.37 -0.55 8.46 8.15 2k5rA3 ARG 3 HA -0.04 0.10 0.22 -0.75 4.34 3.86 2k5rA3 ARG 3 HB2 -0.01 0.03 0.05 -0.04 1.90 1.93 2k5rA3 ARG 3 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2k5rA3 ARG 3 HG2 0.01 0.17 0.05 -0.04 1.67 1.86 2k5rA3 ARG 3 HG3 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2k5rA3 ARG 3 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2k5rA3 ARG 3 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 2k5rA3 LYS 4 H -0.02 0.07 -0.21 -0.55 8.42 7.70 2k5rA3 LYS 4 HA -0.03 0.23 0.85 -0.75 4.32 4.61 2k5rA3 LYS 4 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 2k5rA3 LYS 4 HB3 0.00 0.02 0.03 -0.04 1.79 1.81 2k5rA3 LYS 4 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 2k5rA3 LYS 4 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 2k5rA3 LYS 4 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2k5rA3 LYS 4 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 2k5rA3 LYS 4 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2k5rA3 LYS 4 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2k5rA3 LEU 5 H -0.04 0.04 -0.26 -0.55 8.37 7.57 2k5rA3 LEU 5 HA -0.03 0.14 0.67 -0.75 4.35 4.38 2k5rA3 LEU 5 HB2 -0.02 0.06 0.26 -0.04 1.64 1.89 2k5rA3 LEU 5 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2k5rA3 LEU 5 HG 0.04 0.01 0.03 -0.04 1.64 1.68 2k5rA3 LEU 5 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 2k5rA3 LEU 5 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.80 2k5rA3 LEU 6 H -0.11 0.41 0.16 -0.55 8.37 8.29 2k5rA3 LEU 6 HA -0.13 0.05 0.29 -0.75 4.35 3.80 2k5rA3 LEU 6 HB2 -0.31 0.22 -0.25 -0.04 1.64 1.27 2k5rA3 LEU 6 HB3 -0.13 -0.03 0.01 -0.04 1.64 1.44 2k5rA3 LEU 6 HG -0.12 -0.06 -0.59 -0.04 1.64 0.83 2k5rA3 LEU 6 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 2k5rA3 LEU 6 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 2k5rA3 HIS 7 H -0.25 0.14 -1.03 -0.55 8.41 6.72 2k5rA3 HIS 7 HA -0.01 0.11 0.29 -0.75 4.63 4.27 2k5rA3 HIS 7 HB2 -0.00 -0.06 -0.01 -0.04 3.26 3.15 2k5rA3 HIS 7 HB3 -0.00 -0.04 0.11 -0.04 3.20 3.22 2k5rA3 HIS 7 HD2 -0.00 -0.04 0.00 -0.04 6.97 6.88 2k5rA3 HIS 7 HE1 0.00 -0.03 0.10 -0.04 7.75 7.78 2k5rA3 LEU 8 H 0.00 0.00 -0.56 -0.55 8.37 7.27 2k5rA3 LEU 8 HA 0.04 0.06 0.51 -0.75 4.35 4.21 2k5rA3 LEU 8 HB2 0.01 0.00 0.08 -0.04 1.64 1.70 2k5rA3 LEU 8 HB3 0.04 0.08 0.05 -0.04 1.64 1.77 2k5rA3 LEU 8 HG 0.06 0.01 0.01 -0.04 1.64 1.68 2k5rA3 LEU 8 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2k5rA3 LEU 8 HD23 0.04 -0.04 -0.04 -0.04 0.89 0.81 2k5rA3 LEU 9 H 0.02 0.46 0.28 -0.55 8.37 8.59 2k5rA3 LEU 9 HA -0.02 0.10 0.40 -0.75 4.35 4.07 2k5rA3 LEU 9 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2k5rA3 LEU 9 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 2k5rA3 LEU 9 HG 0.02 -0.01 -0.25 -0.04 1.64 1.35 2k5rA3 LEU 9 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2k5rA3 LEU 9 HD23 0.02 -0.05 0.12 -0.04 0.89 0.94 2k5rA3 CYS 10 H 0.02 0.13 -0.18 -0.55 8.50 7.92 2k5rA3 CYS 10 HA 0.02 0.17 0.45 -0.75 4.58 4.47 2k5rA3 CYS 10 HB2 0.00 0.13 -0.17 -0.04 2.97 2.90 2k5rA3 CYS 10 HB3 0.00 -0.03 -0.14 -0.04 2.97 2.76 2k5rA3 SER 11 H 0.01 0.19 0.07 -0.55 8.46 8.18 2k5rA3 SER 11 HA 0.02 0.26 0.86 -0.75 4.49 4.87 2k5rA3 SER 11 HB2 0.01 0.02 0.19 -0.04 3.95 4.13 2k5rA3 SER 11 HB3 0.01 -0.11 0.07 -0.04 3.93 3.85 2k5rA3 PRO 12 HA 0.00 0.12 0.48 -0.51 4.44 4.54 2k5rA3 PRO 12 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 2k5rA3 PRO 12 HB3 0.00 0.05 0.07 -0.04 2.02 2.11 2k5rA3 PRO 12 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 2k5rA3 PRO 12 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2k5rA3 PRO 12 HD2 0.02 0.10 0.28 -0.04 3.68 4.03 2k5rA3 PRO 12 HD3 0.01 0.28 0.03 -0.04 3.65 3.93 2k5rA3 ASP 13 H 0.01 0.04 -0.68 -0.55 8.40 7.21 2k5rA3 ASP 13 HA 0.00 0.18 0.59 -0.75 4.63 4.64 2k5rA3 ASP 13 HB2 0.01 0.03 0.02 -0.04 2.71 2.72 2k5rA3 ASP 13 HB3 0.00 0.00 -0.06 -0.04 2.70 2.61 2k5rA3 THR 14 H 0.00 0.34 -0.24 -0.55 8.28 7.84 2k5rA3 THR 14 HA 0.01 0.01 0.37 -0.75 4.39 4.03 2k5rA3 THR 14 HB 0.00 0.01 0.09 -0.04 4.32 4.38 2k5rA3 THR 14 HG23 0.00 -0.03 0.06 -0.04 1.22 1.22 2k5rA3 ARG 15 H -0.00 0.12 -0.61 -0.55 8.46 7.41 2k5rA3 ARG 15 HA -0.01 0.12 0.59 -0.75 4.34 4.29 2k5rA3 ARG 15 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.93 2k5rA3 ARG 15 HB3 -0.00 -0.05 0.03 -0.04 1.80 1.74 2k5rA3 ARG 15 HG2 -0.00 0.23 0.01 -0.04 1.67 1.87 2k5rA3 ARG 15 HG3 -0.00 -0.00 -0.19 -0.04 1.67 1.44 2k5rA3 ARG 15 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 2k5rA3 ARG 15 HD3 -0.00 0.03 0.04 -0.04 3.22 3.24 2k5rA3 GLN 16 H -0.00 0.26 -0.40 -0.55 8.47 7.78 2k5rA3 GLN 16 HA -0.01 0.09 0.64 -0.75 4.36 4.32 2k5rA3 GLN 16 HB2 -0.00 0.06 0.12 -0.04 2.15 2.29 2k5rA3 GLN 16 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.08 2k5rA3 GLN 16 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.41 2k5rA3 GLN 16 HG3 -0.00 -0.06 0.06 -0.04 2.39 2.35 2k5rA3 GLN 16 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 2k5rA3 GLN 16 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 2k5rA3 PRO 17 HA -0.05 0.07 0.36 -0.51 4.44 4.30 2k5rA3 PRO 17 HB2 -0.04 0.08 0.07 -0.04 2.28 2.35 2k5rA3 PRO 17 HB3 -0.04 0.02 0.12 -0.04 2.02 2.08 2k5rA3 PRO 17 HG2 -0.02 0.03 -0.01 -0.04 2.03 1.99 2k5rA3 PRO 17 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 2k5rA3 PRO 17 HD2 -0.01 0.05 0.20 -0.04 3.68 3.88 2k5rA3 PRO 17 HD3 -0.02 0.15 0.20 -0.04 3.65 3.94 2k5rA3 LEU 18 H -0.09 0.07 0.12 -0.55 8.37 7.93 2k5rA3 LEU 18 HA -0.04 0.11 0.54 -0.75 4.35 4.20 2k5rA3 LEU 18 HB2 -0.14 -0.03 -0.00 -0.04 1.64 1.42 2k5rA3 LEU 18 HB3 -0.10 0.01 -0.12 -0.04 1.64 1.39 2k5rA3 LEU 18 HG -0.26 -0.01 -0.01 -0.04 1.64 1.32 2k5rA3 LEU 18 HD13 -0.87 0.00 -0.09 -0.04 0.93 -0.07 2k5rA3 LEU 18 HD23 -0.10 0.02 -0.16 -0.04 0.89 0.61 2k5rA3 SER 19 H 0.00 0.49 0.22 -0.55 8.46 8.62 2k5rA3 SER 19 HA -0.01 0.19 0.88 -0.75 4.49 4.80 2k5rA3 SER 19 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.91 2k5rA3 SER 19 HB3 0.01 0.05 0.00 -0.04 3.93 3.96 2k5rA3 LEU 20 H 0.00 0.15 0.14 -0.55 8.37 8.11 2k5rA3 LEU 20 HA 0.01 0.13 0.58 -0.75 4.35 4.31 2k5rA3 LEU 20 HB2 -0.00 0.02 0.11 -0.04 1.64 1.72 2k5rA3 LEU 20 HB3 0.00 -0.03 0.11 -0.04 1.64 1.68 2k5rA3 LEU 20 HG -0.00 -0.00 -0.02 -0.04 1.64 1.57 2k5rA3 LEU 20 HD13 -0.01 0.01 -0.33 -0.04 0.93 0.56 2k5rA3 LEU 20 HD23 0.00 0.04 0.02 -0.04 0.89 0.91 2k5rA3 LEU 21 H 0.02 0.64 0.34 -0.55 8.37 8.83 2k5rA3 LEU 21 HA 0.03 0.05 0.53 -0.75 4.35 4.20 2k5rA3 LEU 21 HB2 0.05 -0.04 -0.19 -0.04 1.64 1.43 2k5rA3 LEU 21 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 2k5rA3 LEU 21 HG 0.03 0.00 -0.30 -0.04 1.64 1.33 2k5rA3 LEU 21 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 2k5rA3 LEU 21 HD23 0.07 0.01 -0.19 -0.04 0.89 0.74 2k5rA3 GLU 22 H 0.01 0.23 0.22 -0.55 8.60 8.51 2k5rA3 GLU 22 HA -0.01 0.08 0.44 -0.75 4.29 4.03 2k5rA3 GLU 22 HB2 -0.01 0.14 0.17 -0.04 2.09 2.35 2k5rA3 GLU 22 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.08 2k5rA3 GLU 22 HG2 -0.02 -0.35 -0.11 -0.04 2.34 1.82 2k5rA3 GLU 22 HG3 -0.02 0.05 0.10 -0.04 2.34 2.43 2k5rA3 SER 23 H -0.03 0.19 0.21 -0.55 8.46 8.29 2k5rA3 SER 23 HA -0.04 0.11 0.32 -0.75 4.49 4.13 2k5rA3 SER 23 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.96 2k5rA3 SER 23 HB3 -0.05 0.06 0.07 -0.04 3.93 3.98 2k5rA3 LYS 24 H -0.02 0.04 -0.28 -0.55 8.42 7.60 2k5rA3 LYS 24 HA -0.03 0.11 0.44 -0.75 4.32 4.09 2k5rA3 LYS 24 HB2 -0.03 0.01 0.07 -0.04 1.87 1.89 2k5rA3 LYS 24 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.68 2k5rA3 LYS 24 HG2 -0.04 0.01 -0.04 -0.04 1.46 1.35 2k5rA3 LYS 24 HG3 -0.06 0.06 -0.26 -0.04 1.46 1.16 2k5rA3 LYS 24 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.62 2k5rA3 LYS 24 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.63 2k5rA3 LYS 24 HE2 -0.05 0.04 0.02 -0.04 2.99 2.96 2k5rA3 LYS 24 HE3 -0.03 -0.03 0.17 -0.04 2.99 3.05 2k5rA3 GLY 25 H -0.03 0.13 -0.17 -0.55 8.43 7.81 2k5rA3 GLY 25 HA2 -0.10 0.15 0.59 -0.51 4.01 4.14 2k5rA3 GLY 25 HA3 -0.04 0.03 0.26 -0.51 4.01 3.75 2k5rA3 LEU 26 H -0.01 0.56 -0.16 -0.55 8.37 8.22 2k5rA3 LEU 26 HA 0.04 -0.01 0.22 -0.75 4.35 3.85 2k5rA3 LEU 26 HB2 -0.01 0.09 -0.18 -0.04 1.64 1.51 2k5rA3 LEU 26 HB3 -0.02 0.03 0.08 -0.04 1.64 1.68 2k5rA3 LEU 26 HG -0.01 0.00 -0.22 -0.04 1.64 1.37 2k5rA3 LEU 26 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 2k5rA3 LEU 26 HD23 -0.08 -0.01 -0.23 -0.04 0.89 0.52 2k5rA3 GLU 27 H -0.01 0.56 -0.28 -0.55 8.60 8.32 2k5rA3 GLU 27 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 2k5rA3 GLU 27 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 2k5rA3 GLU 27 HB3 -0.01 0.05 0.11 -0.04 1.99 2.09 2k5rA3 GLU 27 HG2 -0.02 0.33 0.11 -0.04 2.34 2.72 2k5rA3 GLU 27 HG3 -0.02 0.00 -0.16 -0.04 2.34 2.13 2k5rA3 ALA 28 H 0.00 0.36 -0.44 -0.55 8.40 7.78 2k5rA3 ALA 28 HA 0.02 0.06 0.34 -0.75 4.34 4.00 2k5rA3 ALA 28 HB3 0.03 0.04 -0.00 -0.04 1.41 1.44 2k5rA3 LEU 29 H 0.07 0.33 -0.28 -0.55 8.37 7.94 2k5rA3 LEU 29 HA 0.07 0.03 0.42 -0.75 4.35 4.11 2k5rA3 LEU 29 HB2 0.05 0.20 0.15 -0.04 1.64 1.99 2k5rA3 LEU 29 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 2k5rA3 LEU 29 HG 0.06 -0.02 -0.06 -0.04 1.64 1.57 2k5rA3 LEU 29 HD13 0.04 -0.01 -0.11 -0.04 0.93 0.82 2k5rA3 LEU 29 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.90 2k5rA3 ASN 30 H 0.03 0.50 -0.04 -0.55 8.53 8.47 2k5rA3 ASN 30 HA 0.03 -0.01 0.34 -0.75 4.76 4.36 2k5rA3 ASN 30 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 2k5rA3 ASN 30 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 2k5rA3 ASN 30 HD21 0.02 0.22 -0.11 -0.04 7.03 7.11 2k5rA3 ASN 30 HD22 0.02 0.32 -0.01 -0.04 7.74 8.03 2k5rA3 LYS 31 H 0.02 0.77 -0.09 -0.55 8.42 8.57 2k5rA3 LYS 31 HA 0.02 0.01 0.45 -0.75 4.32 4.04 2k5rA3 LYS 31 HB2 0.02 0.10 0.09 -0.04 1.87 2.04 2k5rA3 LYS 31 HB3 0.01 -0.03 0.00 -0.04 1.79 1.74 2k5rA3 LYS 31 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 2k5rA3 LYS 31 HG3 0.01 0.16 0.08 -0.04 1.46 1.67 2k5rA3 LYS 31 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2k5rA3 LYS 31 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 2k5rA3 LYS 31 HE2 0.00 -0.04 -0.55 -0.04 2.99 2.36 2k5rA3 LYS 31 HE3 0.01 0.03 -0.05 -0.04 2.99 2.93 2k5rA3 ALA 32 H 0.03 0.46 -0.33 -0.55 8.40 8.02 2k5rA3 ALA 32 HA 0.02 0.02 0.44 -0.75 4.34 4.07 2k5rA3 ALA 32 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2k5rA3 ILE 33 H 0.02 0.53 -0.23 -0.55 8.25 8.03 2k5rA3 ILE 33 HA 0.01 0.03 0.53 -0.75 4.18 4.00 2k5rA3 ILE 33 HB 0.02 0.13 0.17 -0.04 1.89 2.17 2k5rA3 ILE 33 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 2k5rA3 ILE 33 HG13 0.02 0.27 -0.04 -0.04 1.21 1.42 2k5rA3 ILE 33 HG23 0.01 0.07 -0.36 -0.04 0.93 0.61 2k5rA3 ILE 33 HD13 0.02 -0.00 -0.17 -0.04 0.88 0.69 2k5rA3 VAL 34 H 0.02 0.58 -0.02 -0.55 8.24 8.26 2k5rA3 VAL 34 HA 0.01 0.03 0.42 -0.75 4.13 3.83 2k5rA3 VAL 34 HB 0.01 0.10 0.12 -0.04 2.12 2.31 2k5rA3 VAL 34 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 2k5rA3 VAL 34 HG23 0.01 0.05 0.05 -0.04 0.95 1.02 2k5rA3 SER 35 H 0.01 0.40 -0.32 -0.55 8.46 8.01 2k5rA3 SER 35 HA 0.01 0.04 0.56 -0.75 4.49 4.35 2k5rA3 SER 35 HB2 0.01 0.02 0.08 -0.04 3.95 4.03 2k5rA3 SER 35 HB3 0.01 -0.03 0.13 -0.04 3.93 4.01 2k5rA3 GLY 36 H 0.01 0.27 -0.38 -0.55 8.43 7.78 2k5rA3 GLY 36 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 2k5rA3 GLY 36 HA3 0.00 0.07 0.52 -0.51 4.01 4.10 2k5rA3 THR 37 H 0.01 0.51 0.05 -0.55 8.28 8.31 2k5rA3 THR 37 HA 0.00 0.21 0.75 -0.75 4.39 4.60 2k5rA3 THR 37 HB 0.01 0.05 -0.04 -0.04 4.32 4.30 2k5rA3 THR 37 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 2k5rA3 VAL 38 H 0.00 0.17 -0.29 -0.55 8.24 7.58 2k5rA3 VAL 38 HA -0.01 0.12 0.68 -0.75 4.13 4.17 2k5rA3 VAL 38 HB -0.00 0.08 0.09 -0.04 2.12 2.25 2k5rA3 VAL 38 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 2k5rA3 VAL 38 HG23 0.01 0.02 -0.31 -0.04 0.95 0.63 2k5rA3 GLN 39 H -0.03 0.22 0.10 -0.55 8.47 8.22 2k5rA3 GLN 39 HA -0.02 0.22 0.74 -0.75 4.36 4.54 2k5rA3 GLN 39 HB2 -0.03 -0.05 0.11 -0.04 2.15 2.14 2k5rA3 GLN 39 HB3 -0.02 0.04 -0.06 -0.04 2.02 1.94 2k5rA3 GLN 39 HG2 -0.01 0.07 -0.19 -0.04 2.40 2.22 2k5rA3 GLN 39 HG3 -0.01 0.02 -0.23 -0.04 2.39 2.13 2k5rA3 GLN 39 HE21 -0.00 0.04 -0.05 -0.04 6.97 6.91 2k5rA3 GLN 39 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2k5rA3 ARG 40 H -0.03 0.74 0.14 -0.55 8.46 8.76 2k5rA3 ARG 40 HA -0.06 0.10 0.40 -0.75 4.34 4.03 2k5rA3 ARG 40 HB2 -0.03 0.14 0.10 -0.04 1.90 2.06 2k5rA3 ARG 40 HB3 -0.03 -0.26 0.10 -0.04 1.80 1.57 2k5rA3 ARG 40 HG2 -0.05 0.02 0.13 -0.04 1.67 1.73 2k5rA3 ARG 40 HG3 -0.05 0.06 -0.01 -0.04 1.67 1.63 2k5rA3 ARG 40 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 2k5rA3 ARG 40 HD3 -0.02 -0.07 0.03 -0.04 3.22 3.12 2k5rA3 ALA 41 H -0.08 0.19 -0.03 -0.55 8.40 7.94 2k5rA3 ALA 41 HA -0.07 0.10 0.35 -0.75 4.34 3.97 2k5rA3 ALA 41 HB3 -0.08 0.03 0.16 -0.04 1.41 1.47 2k5rA3 ASP 42 H -0.03 0.01 -0.31 -0.55 8.40 7.52 2k5rA3 ASP 42 HA -0.02 0.16 0.57 -0.75 4.63 4.59 2k5rA3 ASP 42 HB2 -0.01 0.04 0.06 -0.04 2.71 2.75 2k5rA3 ASP 42 HB3 -0.02 0.00 0.06 -0.04 2.70 2.71 2k5rA3 GLY 43 H -0.03 0.18 -0.30 -0.55 8.43 7.74 2k5rA3 GLY 43 HA2 -0.02 0.09 0.22 -0.51 4.01 3.79 2k5rA3 GLY 43 HA3 -0.01 0.20 0.82 -0.51 4.01 4.51 2k5rA3 SER 44 H -0.02 -0.07 -0.03 -0.55 8.46 7.79 2k5rA3 SER 44 HA -0.01 0.12 0.48 -0.75 4.49 4.33 2k5rA3 SER 44 HB2 -0.01 0.03 0.03 -0.04 3.95 3.96 2k5rA3 SER 44 HB3 -0.01 -0.10 0.06 -0.04 3.93 3.84 2k5rA3 ILE 45 H -0.01 0.13 0.17 -0.55 8.25 7.99 2k5rA3 ILE 45 HA -0.01 0.36 0.67 -0.75 4.18 4.44 2k5rA3 ILE 45 HB -0.00 -0.09 0.17 -0.04 1.89 1.93 2k5rA3 ILE 45 HG12 -0.00 -0.06 0.11 -0.04 1.49 1.49 2k5rA3 ILE 45 HG13 -0.00 0.02 0.05 -0.04 1.21 1.24 2k5rA3 ILE 45 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.74 2k5rA3 ILE 45 HD13 -0.01 0.04 -0.12 -0.04 0.88 0.75 2k5rA3 GLN 46 H -0.01 0.57 0.24 -0.55 8.47 8.73 2k5rA3 GLN 46 HA -0.00 -0.06 0.43 -0.75 4.36 3.97 2k5rA3 GLN 46 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.09 2k5rA3 GLN 46 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2k5rA3 GLN 46 HG2 0.00 0.06 -0.29 -0.04 2.40 2.13 2k5rA3 GLN 46 HG3 -0.00 -0.10 0.01 -0.04 2.39 2.25 2k5rA3 GLN 46 HE21 0.00 -0.03 0.00 -0.04 6.97 6.90 2k5rA3 GLN 46 HE22 0.00 -0.05 -0.02 -0.04 7.69 7.58 2k5rA3 ASN 47 H 0.00 0.16 0.25 -0.55 8.53 8.39 2k5rA3 ASN 47 HA 0.00 0.27 0.73 -0.75 4.76 5.00 2k5rA3 ASN 47 HB2 0.00 -0.06 0.08 -0.04 2.88 2.86 2k5rA3 ASN 47 HB3 0.00 -0.00 0.08 -0.04 2.79 2.83 2k5rA3 ASN 47 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 2k5rA3 ASN 47 HD22 0.00 -0.07 0.04 -0.04 7.74 7.67 2k5rA3 GLN 48 H 0.00 -0.01 -0.05 -0.55 8.47 7.87 2k5rA3 GLN 48 HA 0.01 0.07 0.45 -0.75 4.36 4.14 2k5rA3 GLN 48 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 2k5rA3 GLN 48 HB3 0.01 0.03 -0.06 -0.04 2.02 1.97 2k5rA3 GLN 48 HG2 0.01 0.05 -0.01 -0.04 2.40 2.40 2k5rA3 GLN 48 HG3 0.01 -0.07 0.05 -0.04 2.39 2.33 2k5rA3 GLN 48 HE21 0.01 0.02 -0.01 -0.04 6.97 6.94 2k5rA3 GLN 48 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 2k5rA3 SER 49 H 0.02 0.20 0.17 -0.55 8.46 8.30 2k5rA3 SER 49 HA 0.02 0.06 0.45 -0.75 4.49 4.28 2k5rA3 SER 49 HB2 0.03 -0.04 0.15 -0.04 3.95 4.05 2k5rA3 SER 49 HB3 0.03 0.00 -0.03 -0.04 3.93 3.89 2k5rA3 LEU 50 H 0.03 0.19 0.12 -0.55 8.37 8.17 2k5rA3 LEU 50 HA 0.05 0.05 0.57 -0.75 4.35 4.27 2k5rA3 LEU 50 HB2 0.04 0.04 -0.04 -0.04 1.64 1.63 2k5rA3 LEU 50 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2k5rA3 LEU 50 HG 0.02 0.10 0.09 -0.04 1.64 1.81 2k5rA3 LEU 50 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.89 2k5rA3 LEU 50 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2k5rA3 HIS 51 H 0.13 0.18 0.24 -0.55 8.41 8.41 2k5rA3 HIS 51 HA 0.01 0.11 0.43 -0.75 4.63 4.42 2k5rA3 HIS 51 HB2 0.01 0.05 0.12 -0.04 3.26 3.39 2k5rA3 HIS 51 HB3 0.01 -0.02 0.12 -0.04 3.20 3.26 2k5rA3 HIS 51 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 2k5rA3 HIS 51 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2k5rA3 GLU 52 H 0.05 0.12 -0.11 -0.55 8.60 8.12 2k5rA3 GLU 52 HA -0.06 0.14 0.48 -0.75 4.29 4.09 2k5rA3 GLU 52 HB2 -0.04 0.10 -0.15 -0.04 2.09 1.96 2k5rA3 GLU 52 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 2k5rA3 GLU 52 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 2k5rA3 GLU 52 HG3 -0.03 0.04 0.12 -0.04 2.34 2.42 2k5rA3 ALA 53 H 0.00 0.28 0.19 -0.55 8.40 8.32 2k5rA3 ALA 53 HA 0.05 -0.06 0.88 -0.75 4.34 4.46 2k5rA3 ALA 53 HB3 0.05 0.13 -0.04 -0.04 1.41 1.51 2k5rA3 LEU 54 H 0.11 0.62 -0.07 -0.55 8.37 8.48 2k5rA3 LEU 54 HA 0.04 0.17 1.00 -0.75 4.35 4.81 2k5rA3 LEU 54 HB2 0.10 -0.04 -0.05 -0.04 1.64 1.62 2k5rA3 LEU 54 HB3 0.00 0.04 -0.14 -0.04 1.64 1.49 2k5rA3 LEU 54 HG 0.03 -0.10 -0.44 -0.04 1.64 1.09 2k5rA3 LEU 54 HD13 -0.04 0.02 -0.25 -0.04 0.93 0.61 2k5rA3 LEU 54 HD23 -0.00 0.02 -0.28 -0.04 0.89 0.59 2k5rA3 ILE 55 H 0.05 0.56 0.18 -0.55 8.25 8.50 2k5rA3 ILE 55 HA 0.12 0.14 0.87 -0.75 4.18 4.55 2k5rA3 ILE 55 HB 0.08 -0.07 -0.05 -0.04 1.89 1.81 2k5rA3 ILE 55 HG12 0.11 -0.02 -0.06 -0.04 1.49 1.47 2k5rA3 ILE 55 HG13 0.08 0.28 -0.14 -0.04 1.21 1.39 2k5rA3 ILE 55 HG23 0.04 -0.00 -0.24 -0.04 0.93 0.69 2k5rA3 ILE 55 HD13 0.10 -0.00 0.03 -0.04 0.88 0.97 2k5rA3 THR 56 H 0.12 0.47 0.34 -0.55 8.28 8.67 2k5rA3 THR 56 HA 0.06 0.15 0.73 -0.75 4.39 4.58 2k5rA3 THR 56 HB 0.06 0.00 0.09 -0.04 4.32 4.44 2k5rA3 THR 56 HG23 0.21 0.08 0.08 -0.04 1.22 1.55 2k5rA3 ARG 57 H 0.02 0.29 0.15 -0.55 8.46 8.37 2k5rA3 ARG 57 HA 0.02 0.08 0.18 -0.75 4.34 3.87 2k5rA3 ARG 57 HB2 0.01 0.03 0.08 -0.04 1.90 1.97 2k5rA3 ARG 57 HB3 0.01 0.00 0.01 -0.04 1.80 1.78 2k5rA3 ARG 57 HG2 0.01 -0.05 0.03 -0.04 1.67 1.62 2k5rA3 ARG 57 HG3 0.01 0.06 0.10 -0.04 1.67 1.79 2k5rA3 ARG 57 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 2k5rA3 ARG 57 HD3 -0.00 0.11 -0.01 -0.04 3.22 3.28 2k5rA3 ASP 58 H 0.02 0.02 -0.33 -0.55 8.40 7.56 2k5rA3 ASP 58 HA 0.00 0.24 0.72 -0.75 4.63 4.84 2k5rA3 ASP 58 HB2 0.00 -0.06 -0.06 -0.04 2.71 2.55 2k5rA3 ASP 58 HB3 0.00 -0.02 -0.04 -0.04 2.70 2.60 2k5rA3 ARG 59 H 0.04 0.50 -0.41 -0.55 8.46 8.04 2k5rA3 ARG 59 HA 0.06 0.02 0.28 -0.75 4.34 3.95 2k5rA3 ARG 59 HB2 0.09 0.17 -0.08 -0.04 1.90 2.05 2k5rA3 ARG 59 HB3 0.17 -0.02 0.12 -0.04 1.80 2.02 2k5rA3 ARG 59 HG2 0.22 0.00 -0.06 -0.04 1.67 1.79 2k5rA3 ARG 59 HG3 0.19 -0.03 -0.04 -0.04 1.67 1.75 2k5rA3 ARG 59 HD2 0.06 -0.03 -0.08 -0.04 3.22 3.12 2k5rA3 ARG 59 HD3 0.06 0.08 -0.28 -0.04 3.22 3.03 2k5rA3 LYS 60 H 0.01 -0.04 -0.02 -0.55 8.42 7.81 2k5rA3 LYS 60 HA -0.05 0.25 0.95 -0.75 4.32 4.71 2k5rA3 LYS 60 HB2 0.00 -0.10 0.09 -0.04 1.87 1.82 2k5rA3 LYS 60 HB3 -0.02 0.04 0.01 -0.04 1.79 1.77 2k5rA3 LYS 60 HG2 0.00 -0.05 -0.37 -0.04 1.46 1.00 2k5rA3 LYS 60 HG3 -0.01 -0.01 -0.05 -0.04 1.46 1.35 2k5rA3 LYS 60 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.62 2k5rA3 LYS 60 HD3 -0.01 0.19 -0.07 -0.04 1.68 1.75 2k5rA3 LYS 60 HE2 0.00 0.10 -0.06 -0.04 2.99 2.99 2k5rA3 LYS 60 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.85 2k5rA3 GLN 61 H 0.01 0.00 0.22 -0.55 8.47 8.15 2k5rA3 GLN 61 HA -0.11 0.38 1.01 -0.75 4.36 4.88 2k5rA3 GLN 61 HB2 0.00 -0.07 0.03 -0.04 2.15 2.07 2k5rA3 GLN 61 HB3 -0.28 0.03 -0.04 -0.04 2.02 1.69 2k5rA3 GLN 61 HG2 -0.10 0.11 -0.16 -0.04 2.40 2.21 2k5rA3 GLN 61 HG3 -0.04 -0.12 -0.26 -0.04 2.39 1.94 2k5rA3 GLN 61 HE21 -0.07 0.01 -0.07 -0.04 6.97 6.81 2k5rA3 GLN 61 HE22 -0.05 0.01 -0.02 -0.04 7.69 7.59 2k5rA3 VAL 62 H -0.18 0.64 0.26 -0.55 8.24 8.41 2k5rA3 VAL 62 HA 0.07 0.13 1.07 -0.75 4.13 4.65 2k5rA3 VAL 62 HB -0.06 -0.04 0.13 -0.04 2.12 2.11 2k5rA3 VAL 62 HG13 0.04 0.01 -0.14 -0.04 0.97 0.85 2k5rA3 VAL 62 HG23 -0.02 -0.01 -0.22 -0.04 0.95 0.66 2k5rA3 PHE 63 H 0.33 0.62 0.33 -0.55 8.34 9.07 2k5rA3 PHE 63 HA -0.00 0.26 0.83 -0.75 4.62 4.95 2k5rA3 PHE 63 HB2 0.00 -0.06 0.09 -0.04 3.15 3.14 2k5rA3 PHE 63 HB3 0.00 0.31 0.22 -0.04 3.06 3.54 2k5rA3 PHE 63 HD2 -0.00 0.06 -0.19 -0.04 7.28 7.10 2k5rA3 PHE 63 HE2 -0.01 -0.04 -0.38 -0.04 7.38 6.91 2k5rA3 PHE 63 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.19 2k5rA3 ARG 64 H 0.16 0.26 0.27 -0.55 8.46 8.60 2k5rA3 ARG 64 HA 0.07 0.11 1.16 -0.75 4.34 4.92 2k5rA3 ARG 64 HB2 0.04 0.03 0.13 -0.04 1.90 2.07 2k5rA3 ARG 64 HB3 0.04 0.07 -0.07 -0.04 1.80 1.79 2k5rA3 ARG 64 HG2 0.05 -0.01 0.09 -0.04 1.67 1.76 2k5rA3 ARG 64 HG3 0.05 -0.05 -0.26 -0.04 1.67 1.37 2k5rA3 ARG 64 HD2 0.03 0.01 -0.06 -0.04 3.22 3.15 2k5rA3 ARG 64 HD3 0.02 0.05 -0.00 -0.04 3.22 3.25 2k5rA3 ILE 65 H 0.05 0.71 0.31 -0.55 8.25 8.77 2k5rA3 ILE 65 HA 0.04 0.23 0.95 -0.75 4.18 4.65 2k5rA3 ILE 65 HB 0.04 -0.04 -0.17 -0.04 1.89 1.68 2k5rA3 ILE 65 HG12 0.03 -0.00 -0.26 -0.04 1.49 1.21 2k5rA3 ILE 65 HG13 0.04 -0.14 -0.59 -0.04 1.21 0.47 2k5rA3 ILE 65 HG23 0.03 -0.03 -0.56 -0.04 0.93 0.32 2k5rA3 ILE 65 HD13 0.02 0.01 -0.26 -0.04 0.88 0.60 2k5rA3 GLU 66 H 0.03 0.54 0.18 -0.55 8.60 8.81 2k5rA3 GLU 66 HA 0.04 0.13 0.99 -0.75 4.29 4.69 2k5rA3 GLU 66 HB2 0.02 0.03 0.02 -0.04 2.09 2.13 2k5rA3 GLU 66 HB3 0.03 0.01 -0.05 -0.04 1.99 1.94 2k5rA3 GLU 66 HG2 0.03 0.03 0.10 -0.04 2.34 2.45 2k5rA3 GLU 66 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 2k5rA3 ASP 67 H 0.03 0.19 0.15 -0.55 8.40 8.22 2k5rA3 ASP 67 HA 0.02 0.06 0.32 -0.75 4.63 4.27 2k5rA3 ASP 67 HB2 0.01 -0.03 -0.11 -0.04 2.71 2.53 2k5rA3 ASP 67 HB3 0.01 0.16 0.06 -0.04 2.70 2.89 2k5rA3 SER 68 H 0.03 0.05 -0.35 -0.55 8.46 7.64 2k5rA3 SER 68 HA 0.03 -0.01 0.11 -0.75 4.49 3.86 2k5rA3 SER 68 HB2 0.01 0.28 0.08 -0.04 3.95 4.29 2k5rA3 SER 68 HB3 0.02 -0.01 0.15 -0.04 3.93 4.04 2k5rA3 ILE 69 H 0.02 0.28 -0.72 -0.55 8.25 7.28 2k5rA3 ILE 69 HA 0.01 0.22 0.80 -0.75 4.18 4.46 2k5rA3 ILE 69 HB 0.02 0.10 0.14 -0.04 1.89 2.11 2k5rA3 ILE 69 HG12 0.01 0.17 -0.20 -0.04 1.49 1.43 2k5rA3 ILE 69 HG13 0.01 -0.07 -0.03 -0.04 1.21 1.08 2k5rA3 ILE 69 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2k5rA3 ILE 69 HD13 0.01 0.02 -0.08 -0.04 0.88 0.78 2k5rA3 PRO 70 HA 0.02 0.02 0.44 -0.51 4.44 4.41 2k5rA3 PRO 70 HB2 -0.02 -0.00 0.06 -0.04 2.28 2.29 2k5rA3 PRO 70 HB3 -0.01 0.02 -0.05 -0.04 2.02 1.94 2k5rA3 PRO 70 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 2k5rA3 PRO 70 HG3 0.00 0.03 -0.04 -0.04 2.03 1.98 2k5rA3 PRO 70 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 2k5rA3 PRO 70 HD3 0.01 0.35 0.20 -0.04 3.65 4.17 2k5rA3 VAL 71 H 0.05 0.53 0.44 -0.55 8.24 8.71 2k5rA3 VAL 71 HA 0.04 0.04 0.65 -0.75 4.13 4.11 2k5rA3 VAL 71 HB 0.09 0.06 0.34 -0.04 2.12 2.57 2k5rA3 VAL 71 HG13 0.08 -0.02 0.00 -0.04 0.97 0.99 2k5rA3 VAL 71 HG23 0.04 0.01 0.05 -0.04 0.95 1.02 2k5rA3 LEU 72 H 0.01 0.26 0.20 -0.55 8.37 8.29 2k5rA3 LEU 72 HA -0.23 0.15 0.55 -0.75 4.35 4.07 2k5rA3 LEU 72 HB2 -0.05 0.00 0.05 -0.04 1.64 1.60 2k5rA3 LEU 72 HB3 -0.17 0.01 0.11 -0.04 1.64 1.55 2k5rA3 LEU 72 HG -0.06 0.17 -0.07 -0.04 1.64 1.64 2k5rA3 LEU 72 HD13 -0.07 -0.00 -0.00 -0.04 0.93 0.82 2k5rA3 LEU 72 HD23 -0.17 -0.00 -0.19 -0.04 0.89 0.48 2k5rA3 LEU 73 H 0.12 -0.00 -0.31 -0.55 8.37 7.62 2k5rA3 LEU 73 HA 0.09 0.14 0.39 -0.75 4.35 4.22 2k5rA3 LEU 73 HB2 0.09 -0.02 0.08 -0.04 1.64 1.76 2k5rA3 LEU 73 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 2k5rA3 LEU 73 HG 0.05 -0.06 0.06 -0.04 1.64 1.65 2k5rA3 LEU 73 HD13 0.03 0.02 0.00 -0.04 0.93 0.94 2k5rA3 LEU 73 HD23 0.03 0.03 0.01 -0.04 0.89 0.91 2k5rA3 PRO 74 HA 0.28 0.12 0.39 -0.51 4.44 4.72 2k5rA3 PRO 74 HB2 0.05 0.01 0.02 -0.04 2.28 2.32 2k5rA3 PRO 74 HB3 0.10 0.07 0.10 -0.04 2.02 2.25 2k5rA3 PRO 74 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 2k5rA3 PRO 74 HG3 0.11 0.12 0.13 -0.04 2.03 2.35 2k5rA3 PRO 74 HD2 0.07 0.03 0.23 -0.04 3.68 3.97 2k5rA3 PRO 74 HD3 0.10 0.28 0.30 -0.04 3.65 4.28 2k5rA3 GLU 75 H 0.04 0.12 -0.21 -0.55 8.60 8.01 2k5rA3 GLU 75 HA -0.02 0.12 0.43 -0.75 4.29 4.06 2k5rA3 GLU 75 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2k5rA3 GLU 75 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2k5rA3 GLU 75 HG2 0.03 -0.12 -0.03 -0.04 2.34 2.18 2k5rA3 GLU 75 HG3 0.02 0.04 -0.16 -0.04 2.34 2.19 2k5rA3 GLU 76 H 0.01 0.38 -0.57 -0.55 8.60 7.87 2k5rA3 GLU 76 HA -0.04 0.08 0.61 -0.75 4.29 4.19 2k5rA3 GLU 76 HB2 0.04 -0.10 0.03 -0.04 2.09 2.02 2k5rA3 GLU 76 HB3 0.08 0.17 0.06 -0.04 1.99 2.26 2k5rA3 GLU 76 HG2 0.05 -0.05 0.09 -0.04 2.34 2.39 2k5rA3 GLU 76 HG3 -0.00 0.01 0.22 -0.04 2.34 2.52 2k5rA3 ALA 77 H -0.23 0.32 -0.46 -0.55 8.40 7.49 2k5rA3 ALA 77 HA -0.68 0.24 0.46 -0.75 4.34 3.60 2k5rA3 ALA 77 HB3 -0.77 -0.00 0.05 -0.04 1.41 0.64 2k5rA3 ILE 78 H -0.22 0.76 0.42 -0.55 8.25 8.66 2k5rA3 ILE 78 HA -0.11 0.15 0.70 -0.75 4.18 4.17 2k5rA3 ILE 78 HB -0.09 -0.03 0.12 -0.04 1.89 1.85 2k5rA3 ILE 78 HG12 -0.04 -0.03 -0.09 -0.04 1.49 1.29 2k5rA3 ILE 78 HG13 -0.06 -0.03 -0.16 -0.04 1.21 0.92 2k5rA3 ILE 78 HG23 -0.07 0.03 -0.21 -0.04 0.93 0.64 2k5rA3 ILE 78 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.78 2k5rA3 ALA 79 H -0.09 0.42 0.19 -0.55 8.40 8.38 2k5rA3 ALA 79 HA -0.11 0.17 0.76 -0.75 4.34 4.40 2k5rA3 ALA 79 HB3 -0.06 0.02 0.11 -0.04 1.41 1.43 2k5rA3 THR 80 H -0.17 0.61 0.24 -0.55 8.28 8.41 2k5rA3 THR 80 HA -0.40 0.01 0.30 -0.75 4.39 3.55 2k5rA3 THR 80 HB -1.03 0.03 -0.07 -0.04 4.32 3.21 2k5rA3 THR 80 HG23 -0.28 -0.03 -0.36 -0.04 1.22 0.51 2k5rA3 ILE 81 H -0.13 0.14 -0.10 -0.55 8.25 7.61 2k5rA3 ILE 81 HA -0.05 0.11 0.29 -0.75 4.18 3.78 2k5rA3 ILE 81 HB -0.00 0.01 0.13 -0.04 1.89 1.98 2k5rA3 ILE 81 HG12 0.18 -0.03 0.03 -0.04 1.49 1.63 2k5rA3 ILE 81 HG13 0.07 0.03 0.04 -0.04 1.21 1.31 2k5rA3 ILE 81 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2k5rA3 ILE 81 HD13 0.09 0.01 0.06 -0.04 0.88 1.00 2k5rA3 GLN 82 H -0.08 0.21 -0.74 -0.55 8.47 7.31 2k5rA3 GLN 82 HA -0.01 0.13 0.67 -0.75 4.36 4.39 2k5rA3 GLN 82 HB2 -0.03 -0.08 0.04 -0.04 2.15 2.05 2k5rA3 GLN 82 HB3 -0.04 0.11 0.13 -0.04 2.02 2.18 2k5rA3 GLN 82 HG2 -0.02 -0.10 0.05 -0.04 2.40 2.29 2k5rA3 GLN 82 HG3 -0.01 0.16 0.09 -0.04 2.39 2.58 2k5rA3 GLN 82 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 2k5rA3 GLN 82 HE22 -0.00 0.04 0.06 -0.04 7.69 7.74 2k5rA3 ILE 83 H -0.09 0.35 -0.11 -0.55 8.25 7.85 2k5rA3 ILE 83 HA 0.01 0.02 0.37 -0.75 4.18 3.82 2k5rA3 ILE 83 HB -0.04 0.14 0.20 -0.04 1.89 2.15 2k5rA3 ILE 83 HG12 -0.13 0.16 0.09 -0.04 1.49 1.57 2k5rA3 ILE 83 HG13 -0.07 -0.08 -0.07 -0.04 1.21 0.95 2k5rA3 ILE 83 HG23 0.15 -0.09 -0.19 -0.04 0.93 0.76 2k5rA3 ILE 83 HD13 -0.01 -0.00 -0.09 -0.04 0.88 0.73 2k5rA3 ALA 84 H 0.03 0.23 0.28 -0.55 8.40 8.39 2k5rA3 ALA 84 HA 0.04 0.13 0.31 -0.75 4.34 4.07 2k5rA3 ALA 84 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2k5rA3 ASN 85 H 0.07 0.02 -0.32 -0.55 8.53 7.76 2k5rA3 ASN 85 HA 0.04 0.18 0.58 -0.75 4.76 4.81 2k5rA3 ASN 85 HB2 0.06 0.11 0.02 -0.04 2.88 3.03 2k5rA3 ASN 85 HB3 0.03 -0.02 0.10 -0.04 2.79 2.85 2k5rA3 ASN 85 HD21 0.03 0.14 -0.33 -0.04 7.03 6.83 2k5rA3 ASN 85 HD22 0.02 0.02 -0.15 -0.04 7.74 7.59 2k5rA3 PHE 86 H 0.20 0.34 -0.48 -0.55 8.34 7.85 2k5rA3 PHE 86 HA 0.00 -0.00 0.35 -0.75 4.62 4.22 2k5rA3 PHE 86 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 2k5rA3 PHE 86 HB3 0.01 0.03 0.04 -0.04 3.06 3.10 2k5rA3 PHE 86 HD2 0.01 -0.04 -0.15 -0.04 7.28 7.05 2k5rA3 PHE 86 HE2 0.00 -0.05 -0.08 -0.04 7.38 7.22 2k5rA3 PHE 86 HZ 0.00 -0.08 -0.06 -0.04 7.32 7.14 2k5rA3 PRO 87 HA -0.07 0.05 0.47 -0.51 4.44 4.38 2k5rA3 PRO 87 HB2 -0.13 0.03 -0.03 -0.04 2.28 2.11 2k5rA3 PRO 87 HB3 -0.10 0.03 0.08 -0.04 2.02 2.00 2k5rA3 PRO 87 HG2 -0.33 -0.05 0.10 -0.04 2.03 1.72 2k5rA3 PRO 87 HG3 -0.18 0.02 0.09 -0.04 2.03 1.93 2k5rA3 PRO 87 HD2 -0.78 -0.01 0.21 -0.04 3.68 3.06 2k5rA3 PRO 87 HD3 -0.18 0.29 0.32 -0.04 3.65 4.04 2k5rA3 ASP 88 H -0.03 0.12 0.17 -0.55 8.40 8.11 2k5rA3 ASP 88 HA 0.02 0.04 0.44 -0.75 4.63 4.38 2k5rA3 ASP 88 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.71 2k5rA3 ASP 88 HB3 0.02 0.04 0.10 -0.04 2.70 2.81 2k5rA3 LYS 89 H -0.00 0.10 0.16 -0.55 8.42 8.12 2k5rA3 LYS 89 HA -0.04 0.10 0.57 -0.75 4.32 4.19 2k5rA3 LYS 89 HB2 -0.02 0.04 0.08 -0.04 1.87 1.93 2k5rA3 LYS 89 HB3 -0.01 0.01 -0.03 -0.04 1.79 1.72 2k5rA3 LYS 89 HG2 -0.02 -0.08 -0.00 -0.04 1.46 1.32 2k5rA3 LYS 89 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 2k5rA3 LYS 89 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 2k5rA3 LYS 89 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 2k5rA3 LYS 89 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.79 2k5rA3 LYS 89 HE3 0.00 0.07 -0.26 -0.04 2.99 2.76 2k5rA3 LEU 90 H -0.03 0.11 0.09 -0.55 8.37 7.99 2k5rA3 LEU 90 HA -0.06 0.11 0.42 -0.75 4.35 4.07 2k5rA3 LEU 90 HB2 -0.02 -0.03 0.22 -0.04 1.64 1.77 2k5rA3 LEU 90 HB3 -0.03 0.01 0.12 -0.04 1.64 1.70 2k5rA3 LEU 90 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 2k5rA3 LEU 90 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 2k5rA3 LEU 90 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 2k5rA3 GLU 91 H -0.10 0.61 0.31 -0.55 8.60 8.88 2k5rA3 GLU 91 HA -0.05 0.01 0.20 -0.75 4.29 3.69 2k5rA3 GLU 91 HB2 0.07 0.09 0.09 -0.04 2.09 2.30 2k5rA3 GLU 91 HB3 0.03 0.19 0.09 -0.04 1.99 2.26 2k5rA3 GLU 91 HG2 0.03 -0.05 -0.29 -0.04 2.34 1.99 2k5rA3 GLU 91 HG3 0.10 -0.11 -0.40 -0.04 2.34 1.89 2k5rA3 HIS 92 H 0.09 0.18 0.08 -0.55 8.41 8.22 2k5rA3 HIS 92 HA 0.08 0.15 0.96 -0.75 4.63 5.07 2k5rA3 HIS 92 HB2 0.03 -0.00 0.22 -0.04 3.26 3.47 2k5rA3 HIS 92 HB3 0.03 0.02 0.11 -0.04 3.20 3.32 2k5rA3 HIS 92 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 2k5rA3 HIS 92 HE1 -0.00 0.02 -0.02 -0.04 7.75 7.70 2k5rA3 HIS 93 H 0.20 0.30 0.02 -0.55 8.41 8.38 2k5rA3 HIS 93 HA 0.15 0.18 0.74 -0.75 4.63 4.95 2k5rA3 HIS 93 HB2 0.07 -0.01 -0.17 -0.04 3.26 3.11 2k5rA3 HIS 93 HB3 0.09 0.04 -0.01 -0.04 3.20 3.28 2k5rA3 HIS 93 HD2 0.10 0.01 0.08 -0.04 6.97 7.11 2k5rA3 HIS 93 HE1 0.02 -0.04 0.00 -0.04 7.75 7.69 2k5rA3 HIS 94 H 0.24 0.02 -0.11 -0.55 8.41 8.01 2k5rA3 HIS 94 HA 0.10 0.03 0.27 -0.75 4.63 4.28 2k5rA3 HIS 94 HB2 0.06 -0.01 0.12 -0.04 3.26 3.39 2k5rA3 HIS 94 HB3 -0.01 -0.01 0.13 -0.04 3.20 3.26 2k5rA3 HIS 94 HD2 -0.10 -0.01 -0.06 -0.04 6.97 6.75 2k5rA3 HIS 94 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.62 2k5rA3 HIS 95 H 0.01 0.24 0.29 -0.55 8.41 8.39 2k5rA3 HIS 95 HA -0.22 0.08 0.56 -0.75 4.63 4.30 2k5rA3 HIS 95 HB2 0.04 0.05 0.05 -0.04 3.26 3.36 2k5rA3 HIS 95 HB3 -0.05 -0.04 -0.02 -0.04 3.20 3.05 2k5rA3 HIS 95 HD2 -0.05 0.03 -0.47 -0.04 6.97 6.43 2k5rA3 HIS 95 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.61 2k5rA3 HIS 96 H -0.05 0.25 0.11 -0.55 8.41 8.17 2k5rA3 HIS 96 HA 0.02 0.11 0.77 -0.75 4.63 4.78 2k5rA3 HIS 96 HB2 -0.11 0.08 -0.26 -0.04 3.26 2.93 2k5rA3 HIS 96 HB3 -0.10 -0.02 -0.02 -0.04 3.20 3.02 2k5rA3 HIS 96 HD2 0.02 0.03 0.04 -0.04 6.97 7.01 2k5rA3 HIS 96 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2k5rA3 HIS 97 H -0.23 0.19 0.06 -0.55 8.41 7.89 2k5rA3 HIS 97 HA -0.05 0.22 0.63 -0.75 4.63 4.68 2k5rA3 HIS 97 HB2 -0.16 0.00 0.10 -0.04 3.26 3.16 2k5rA3 HIS 97 HB3 -0.08 0.03 0.08 -0.04 3.20 3.18 2k5rA3 HIS 97 HD2 -0.06 -0.02 -0.07 -0.04 6.97 6.78 2k5rA3 HIS 97 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71