============================================================================= 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 -11.979 -2.195 -19.138 -99.200 -91.000 HIS 51 0.900 4.804 0.840 13.053 -99.200 -91.000 PHE 63 1.000 -7.991 -4.059 -0.443 -99.200 -91.000 PHE 86 1.000 4.748 -4.725 -5.684 -99.200 -91.000 HIS 92 0.900 7.898 -5.834 -15.787 -99.200 -91.000 HIS 93 0.900 13.886 -2.041 -21.541 -99.200 -91.000 HIS 94 0.900 11.941 0.500 -14.328 -99.200 -91.000 HIS 95 0.900 14.676 6.913 -18.671 -99.200 -91.000 HIS 96 0.900 7.301 9.576 -15.347 -99.200 -91.000 HIS 97 0.900 12.660 13.669 -16.807 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5rA12 MET 1 HA 0.01 -0.07 0.18 -0.75 4.52 3.89 2k5rA12 MET 1 HB2 0.01 0.04 -0.01 -0.04 2.15 2.15 2k5rA12 MET 1 HB3 0.01 -0.10 0.10 -0.04 2.03 1.99 2k5rA12 MET 1 HG2 0.00 0.03 0.03 -0.04 2.63 2.65 2k5rA12 MET 1 HG3 0.00 -0.02 0.06 -0.04 2.56 2.57 2k5rA12 MET 1 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2k5rA12 ASP 2 H 0.01 0.14 0.11 -0.55 8.40 8.11 2k5rA12 ASP 2 HA 0.01 -0.04 0.36 -0.75 4.63 4.21 2k5rA12 ASP 2 HB2 0.01 0.27 -0.22 -0.04 2.71 2.73 2k5rA12 ASP 2 HB3 0.01 -0.08 0.18 -0.04 2.70 2.78 2k5rA12 ARG 3 H 0.01 0.11 -0.43 -0.55 8.46 7.59 2k5rA12 ARG 3 HA 0.02 0.15 0.36 -0.75 4.34 4.12 2k5rA12 ARG 3 HB2 0.01 0.05 0.05 -0.04 1.90 1.97 2k5rA12 ARG 3 HB3 0.01 0.11 0.02 -0.04 1.80 1.90 2k5rA12 ARG 3 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.44 2k5rA12 ARG 3 HG3 0.00 0.06 -0.05 -0.04 1.67 1.64 2k5rA12 ARG 3 HD2 0.01 0.11 -0.03 -0.04 3.22 3.26 2k5rA12 ARG 3 HD3 0.01 -0.23 0.02 -0.04 3.22 2.97 2k5rA12 LYS 4 H 0.02 -0.00 -0.35 -0.55 8.42 7.53 2k5rA12 LYS 4 HA 0.03 0.16 0.56 -0.75 4.32 4.31 2k5rA12 LYS 4 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 2k5rA12 LYS 4 HB3 0.02 0.07 -0.01 -0.04 1.79 1.83 2k5rA12 LYS 4 HG2 0.01 -0.07 0.00 -0.04 1.46 1.36 2k5rA12 LYS 4 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 2k5rA12 LYS 4 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 2k5rA12 LYS 4 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.64 2k5rA12 LYS 4 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 2k5rA12 LYS 4 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2k5rA12 LEU 5 H 0.02 0.08 -0.13 -0.55 8.37 7.80 2k5rA12 LEU 5 HA 0.03 0.03 0.33 -0.75 4.35 3.99 2k5rA12 LEU 5 HB2 0.02 0.17 0.17 -0.04 1.64 1.95 2k5rA12 LEU 5 HB3 0.01 0.03 0.03 -0.04 1.64 1.68 2k5rA12 LEU 5 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2k5rA12 LEU 5 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2k5rA12 LEU 5 HD23 0.01 -0.06 0.06 -0.04 0.89 0.87 2k5rA12 LEU 6 H 0.03 0.39 -0.29 -0.55 8.37 7.96 2k5rA12 LEU 6 HA 0.02 0.05 0.41 -0.75 4.35 4.07 2k5rA12 LEU 6 HB2 0.04 0.15 0.05 -0.04 1.64 1.85 2k5rA12 LEU 6 HB3 0.03 -0.01 0.05 -0.04 1.64 1.67 2k5rA12 LEU 6 HG 0.02 0.16 -0.02 -0.04 1.64 1.76 2k5rA12 LEU 6 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 2k5rA12 LEU 6 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.84 2k5rA12 HIS 7 H 0.11 0.32 -0.46 -0.55 8.41 7.83 2k5rA12 HIS 7 HA 0.00 0.16 0.77 -0.75 4.63 4.80 2k5rA12 HIS 7 HB2 0.00 -0.02 0.06 -0.04 3.26 3.26 2k5rA12 HIS 7 HB3 0.00 0.09 0.10 -0.04 3.20 3.35 2k5rA12 HIS 7 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.77 2k5rA12 HIS 7 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 2k5rA12 LEU 8 H 0.06 0.18 -0.07 -0.55 8.37 7.99 2k5rA12 LEU 8 HA -0.02 0.10 0.60 -0.75 4.35 4.27 2k5rA12 LEU 8 HB2 0.02 -0.03 0.07 -0.04 1.64 1.67 2k5rA12 LEU 8 HB3 0.01 -0.05 0.07 -0.04 1.64 1.63 2k5rA12 LEU 8 HG 0.08 0.22 -0.08 -0.04 1.64 1.82 2k5rA12 LEU 8 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 2k5rA12 LEU 8 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 2k5rA12 LEU 9 H -0.01 0.43 -0.18 -0.55 8.37 8.06 2k5rA12 LEU 9 HA -0.01 -0.02 0.56 -0.75 4.35 4.12 2k5rA12 LEU 9 HB2 0.00 0.07 0.08 -0.04 1.64 1.74 2k5rA12 LEU 9 HB3 -0.01 0.03 0.10 -0.04 1.64 1.73 2k5rA12 LEU 9 HG -0.00 -0.04 -0.01 -0.04 1.64 1.55 2k5rA12 LEU 9 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.82 2k5rA12 LEU 9 HD23 -0.01 0.03 -0.32 -0.04 0.89 0.55 2k5rA12 CYS 10 H -0.02 0.14 0.19 -0.55 8.50 8.25 2k5rA12 CYS 10 HA -0.04 0.09 0.50 -0.75 4.58 4.37 2k5rA12 CYS 10 HB2 -0.02 0.00 0.00 -0.04 2.97 2.91 2k5rA12 CYS 10 HB3 -0.03 0.06 0.07 -0.04 2.97 3.02 2k5rA12 SER 11 H -0.02 0.14 0.16 -0.55 8.46 8.19 2k5rA12 SER 11 HA -0.01 0.21 0.79 -0.75 4.49 4.73 2k5rA12 SER 11 HB2 0.00 0.03 -0.03 -0.04 3.95 3.92 2k5rA12 SER 11 HB3 -0.01 0.06 -0.00 -0.04 3.93 3.94 2k5rA12 PRO 12 HA 0.00 0.05 0.46 -0.51 4.44 4.44 2k5rA12 PRO 12 HB2 -0.00 0.01 0.21 -0.04 2.28 2.45 2k5rA12 PRO 12 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 2k5rA12 PRO 12 HG2 -0.00 0.08 0.11 -0.04 2.03 2.18 2k5rA12 PRO 12 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 2k5rA12 PRO 12 HD2 0.00 0.12 0.15 -0.04 3.68 3.92 2k5rA12 PRO 12 HD3 -0.00 0.21 0.22 -0.04 3.65 4.04 2k5rA12 ASP 13 H 0.01 0.27 0.26 -0.55 8.40 8.40 2k5rA12 ASP 13 HA 0.06 0.07 0.12 -0.75 4.63 4.13 2k5rA12 ASP 13 HB2 0.07 -0.02 0.07 -0.04 2.71 2.80 2k5rA12 ASP 13 HB3 0.03 0.08 0.11 -0.04 2.70 2.89 2k5rA12 THR 14 H 0.01 0.02 -0.62 -0.55 8.28 7.14 2k5rA12 THR 14 HA -0.07 0.20 0.79 -0.75 4.39 4.55 2k5rA12 THR 14 HB -0.07 0.12 0.23 -0.04 4.32 4.56 2k5rA12 THR 14 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.10 2k5rA12 ARG 15 H -0.01 0.59 -0.24 -0.55 8.46 8.25 2k5rA12 ARG 15 HA -0.05 0.19 0.83 -0.75 4.34 4.56 2k5rA12 ARG 15 HB2 -0.02 -0.04 -0.18 -0.04 1.90 1.62 2k5rA12 ARG 15 HB3 -0.01 0.01 0.17 -0.04 1.80 1.93 2k5rA12 ARG 15 HG2 -0.01 -0.00 0.06 -0.04 1.67 1.67 2k5rA12 ARG 15 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 2k5rA12 ARG 15 HD2 -0.01 -0.02 0.00 -0.04 3.22 3.15 2k5rA12 ARG 15 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 2k5rA12 GLN 16 H -0.04 0.16 -0.14 -0.55 8.47 7.89 2k5rA12 GLN 16 HA 0.01 0.23 0.84 -0.75 4.36 4.69 2k5rA12 GLN 16 HB2 0.07 -0.02 -0.06 -0.04 2.15 2.10 2k5rA12 GLN 16 HB3 0.06 -0.01 -0.06 -0.04 2.02 1.96 2k5rA12 GLN 16 HG2 0.07 -0.07 -0.07 -0.04 2.40 2.29 2k5rA12 GLN 16 HG3 0.03 0.04 0.01 -0.04 2.39 2.43 2k5rA12 GLN 16 HE21 0.02 0.08 -0.14 -0.04 6.97 6.88 2k5rA12 GLN 16 HE22 0.02 0.24 -0.24 -0.04 7.69 7.67 2k5rA12 PRO 17 HA -0.00 0.06 0.51 -0.51 4.44 4.49 2k5rA12 PRO 17 HB2 0.02 -0.10 0.19 -0.04 2.28 2.35 2k5rA12 PRO 17 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2k5rA12 PRO 17 HG2 0.01 0.03 0.11 -0.04 2.03 2.13 2k5rA12 PRO 17 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2k5rA12 PRO 17 HD2 0.02 0.03 0.22 -0.04 3.68 3.91 2k5rA12 PRO 17 HD3 0.01 0.23 0.16 -0.04 3.65 4.01 2k5rA12 LEU 18 H -0.01 0.16 0.26 -0.55 8.37 8.24 2k5rA12 LEU 18 HA 0.04 0.15 0.70 -0.75 4.35 4.49 2k5rA12 LEU 18 HB2 -0.06 0.13 -0.07 -0.04 1.64 1.60 2k5rA12 LEU 18 HB3 -0.04 -0.02 0.06 -0.04 1.64 1.60 2k5rA12 LEU 18 HG -0.14 -0.00 -0.14 -0.04 1.64 1.31 2k5rA12 LEU 18 HD13 0.00 -0.00 -0.28 -0.04 0.93 0.61 2k5rA12 LEU 18 HD23 0.15 -0.01 -0.20 -0.04 0.89 0.78 2k5rA12 SER 19 H 0.05 0.50 0.28 -0.55 8.46 8.74 2k5rA12 SER 19 HA 0.02 0.13 0.72 -0.75 4.49 4.60 2k5rA12 SER 19 HB2 0.02 0.04 -0.14 -0.04 3.95 3.83 2k5rA12 SER 19 HB3 0.03 0.04 -0.04 -0.04 3.93 3.93 2k5rA12 LEU 20 H 0.02 0.13 0.15 -0.55 8.37 8.12 2k5rA12 LEU 20 HA 0.04 0.13 0.70 -0.75 4.35 4.46 2k5rA12 LEU 20 HB2 0.02 -0.02 0.15 -0.04 1.64 1.75 2k5rA12 LEU 20 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2k5rA12 LEU 20 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 2k5rA12 LEU 20 HD13 0.03 0.00 0.06 -0.04 0.93 0.97 2k5rA12 LEU 20 HD23 0.03 0.01 0.03 -0.04 0.89 0.91 2k5rA12 LEU 21 H 0.04 0.65 0.33 -0.55 8.37 8.84 2k5rA12 LEU 21 HA 0.04 -0.01 0.36 -0.75 4.35 3.98 2k5rA12 LEU 21 HB2 0.06 -0.03 -0.27 -0.04 1.64 1.35 2k5rA12 LEU 21 HB3 0.04 -0.00 0.01 -0.04 1.64 1.65 2k5rA12 LEU 21 HG 0.02 0.08 -0.28 -0.04 1.64 1.42 2k5rA12 LEU 21 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2k5rA12 LEU 21 HD23 0.05 0.02 -0.25 -0.04 0.89 0.67 2k5rA12 GLU 22 H 0.01 0.12 0.19 -0.55 8.60 8.38 2k5rA12 GLU 22 HA -0.00 0.11 0.42 -0.75 4.29 4.07 2k5rA12 GLU 22 HB2 -0.02 -0.07 0.11 -0.04 2.09 2.07 2k5rA12 GLU 22 HB3 -0.00 0.14 0.16 -0.04 1.99 2.24 2k5rA12 GLU 22 HG2 -0.01 0.09 0.12 -0.04 2.34 2.49 2k5rA12 GLU 22 HG3 -0.03 -0.40 -0.01 -0.04 2.34 1.86 2k5rA12 SER 23 H -0.01 0.18 0.20 -0.55 8.46 8.28 2k5rA12 SER 23 HA -0.02 0.14 0.38 -0.75 4.49 4.24 2k5rA12 SER 23 HB2 -0.02 0.06 0.05 -0.04 3.95 3.99 2k5rA12 SER 23 HB3 -0.02 0.07 0.16 -0.04 3.93 4.10 2k5rA12 LYS 24 H -0.03 0.08 -0.11 -0.55 8.42 7.81 2k5rA12 LYS 24 HA -0.04 0.11 0.39 -0.75 4.32 4.02 2k5rA12 LYS 24 HB2 -0.05 -0.06 0.06 -0.04 1.87 1.78 2k5rA12 LYS 24 HB3 -0.06 0.10 -0.03 -0.04 1.79 1.76 2k5rA12 LYS 24 HG2 -0.03 0.05 0.02 -0.04 1.46 1.46 2k5rA12 LYS 24 HG3 -0.03 0.05 0.04 -0.04 1.46 1.48 2k5rA12 LYS 24 HD2 -0.03 -0.11 0.07 -0.04 1.69 1.58 2k5rA12 LYS 24 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 2k5rA12 LYS 24 HE2 -0.03 -0.07 -0.21 -0.04 2.99 2.65 2k5rA12 LYS 24 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2k5rA12 GLY 25 H -0.05 0.04 -0.36 -0.55 8.43 7.51 2k5rA12 GLY 25 HA2 -0.14 0.14 0.57 -0.51 4.01 4.08 2k5rA12 GLY 25 HA3 -0.08 0.03 0.24 -0.51 4.01 3.69 2k5rA12 LEU 26 H -0.02 0.62 -0.13 -0.55 8.37 8.30 2k5rA12 LEU 26 HA 0.01 -0.02 0.22 -0.75 4.35 3.81 2k5rA12 LEU 26 HB2 0.00 0.12 -0.05 -0.04 1.64 1.67 2k5rA12 LEU 26 HB3 -0.01 0.07 0.14 -0.04 1.64 1.79 2k5rA12 LEU 26 HG -0.00 -0.02 -0.19 -0.04 1.64 1.38 2k5rA12 LEU 26 HD13 0.03 -0.02 -0.15 -0.04 0.93 0.75 2k5rA12 LEU 26 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 2k5rA12 GLU 27 H -0.02 0.48 -0.22 -0.55 8.60 8.29 2k5rA12 GLU 27 HA -0.01 0.02 0.40 -0.75 4.29 3.94 2k5rA12 GLU 27 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.04 2k5rA12 GLU 27 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 2k5rA12 GLU 27 HG2 -0.03 0.13 0.08 -0.04 2.34 2.47 2k5rA12 GLU 27 HG3 -0.03 0.04 -0.06 -0.04 2.34 2.25 2k5rA12 ALA 28 H -0.03 0.29 -0.39 -0.55 8.40 7.72 2k5rA12 ALA 28 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2k5rA12 ALA 28 HB3 -0.05 0.07 0.08 -0.04 1.41 1.47 2k5rA12 LEU 29 H 0.02 0.46 -0.18 -0.55 8.37 8.12 2k5rA12 LEU 29 HA 0.05 0.03 0.44 -0.75 4.35 4.11 2k5rA12 LEU 29 HB2 0.03 0.16 0.12 -0.04 1.64 1.92 2k5rA12 LEU 29 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 2k5rA12 LEU 29 HG 0.06 -0.04 -0.08 -0.04 1.64 1.54 2k5rA12 LEU 29 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 2k5rA12 LEU 29 HD23 0.13 0.01 -0.13 -0.04 0.89 0.85 2k5rA12 ASN 30 H 0.01 0.55 -0.06 -0.55 8.53 8.49 2k5rA12 ASN 30 HA 0.02 0.00 0.40 -0.75 4.76 4.43 2k5rA12 ASN 30 HB2 0.00 0.11 0.15 -0.04 2.88 3.10 2k5rA12 ASN 30 HB3 0.01 -0.04 0.04 -0.04 2.79 2.76 2k5rA12 ASN 30 HD21 0.01 0.34 -0.03 -0.04 7.03 7.31 2k5rA12 ASN 30 HD22 0.02 0.09 0.02 -0.04 7.74 7.83 2k5rA12 LYS 31 H 0.01 0.59 -0.26 -0.55 8.42 8.20 2k5rA12 LYS 31 HA 0.00 0.01 0.51 -0.75 4.32 4.09 2k5rA12 LYS 31 HB2 0.00 0.17 0.16 -0.04 1.87 2.16 2k5rA12 LYS 31 HB3 0.00 -0.04 -0.00 -0.04 1.79 1.71 2k5rA12 LYS 31 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.36 2k5rA12 LYS 31 HG3 -0.00 0.32 0.07 -0.04 1.46 1.80 2k5rA12 LYS 31 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.58 2k5rA12 LYS 31 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2k5rA12 LYS 31 HE2 -0.01 -0.05 -0.15 -0.04 2.99 2.74 2k5rA12 LYS 31 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2k5rA12 ALA 32 H 0.01 0.54 -0.15 -0.55 8.40 8.26 2k5rA12 ALA 32 HA 0.00 0.03 0.39 -0.75 4.34 4.02 2k5rA12 ALA 32 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 2k5rA12 ILE 33 H 0.01 0.49 -0.31 -0.55 8.25 7.89 2k5rA12 ILE 33 HA 0.00 0.07 0.57 -0.75 4.18 4.06 2k5rA12 ILE 33 HB 0.01 0.16 0.16 -0.04 1.89 2.19 2k5rA12 ILE 33 HG12 0.01 0.05 -0.01 -0.04 1.49 1.49 2k5rA12 ILE 33 HG13 0.01 0.23 -0.06 -0.04 1.21 1.36 2k5rA12 ILE 33 HG23 0.01 0.04 -0.47 -0.04 0.93 0.47 2k5rA12 ILE 33 HD13 0.02 0.02 -0.10 -0.04 0.88 0.77 2k5rA12 VAL 34 H 0.01 0.55 -0.04 -0.55 8.24 8.20 2k5rA12 VAL 34 HA 0.00 0.04 0.46 -0.75 4.13 3.88 2k5rA12 VAL 34 HB 0.00 0.10 0.13 -0.04 2.12 2.32 2k5rA12 VAL 34 HG13 0.00 -0.02 0.01 -0.04 0.97 0.92 2k5rA12 VAL 34 HG23 0.01 0.05 0.08 -0.04 0.95 1.04 2k5rA12 SER 35 H 0.00 0.38 -0.39 -0.55 8.46 7.90 2k5rA12 SER 35 HA -0.00 0.04 0.47 -0.75 4.49 4.24 2k5rA12 SER 35 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 2k5rA12 SER 35 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.96 2k5rA12 GLY 36 H -0.00 0.31 -0.64 -0.55 8.43 7.55 2k5rA12 GLY 36 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 2k5rA12 GLY 36 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2k5rA12 THR 37 H -0.01 0.43 0.03 -0.55 8.28 8.18 2k5rA12 THR 37 HA -0.03 0.18 0.77 -0.75 4.39 4.56 2k5rA12 THR 37 HB -0.03 0.08 -0.12 -0.04 4.32 4.21 2k5rA12 THR 37 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 2k5rA12 VAL 38 H -0.02 0.11 -0.02 -0.55 8.24 7.77 2k5rA12 VAL 38 HA -0.03 0.12 0.57 -0.75 4.13 4.04 2k5rA12 VAL 38 HB -0.01 0.03 0.19 -0.04 2.12 2.29 2k5rA12 VAL 38 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 2k5rA12 VAL 38 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.65 2k5rA12 GLN 39 H -0.04 0.26 0.16 -0.55 8.47 8.30 2k5rA12 GLN 39 HA -0.03 0.30 0.72 -0.75 4.36 4.60 2k5rA12 GLN 39 HB2 -0.04 -0.06 0.10 -0.04 2.15 2.11 2k5rA12 GLN 39 HB3 -0.03 0.04 -0.05 -0.04 2.02 1.94 2k5rA12 GLN 39 HG2 -0.03 0.04 -0.29 -0.04 2.40 2.08 2k5rA12 GLN 39 HG3 -0.04 0.07 -0.17 -0.04 2.39 2.21 2k5rA12 GLN 39 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 2k5rA12 GLN 39 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 2k5rA12 ARG 40 H -0.03 0.50 0.17 -0.55 8.46 8.55 2k5rA12 ARG 40 HA -0.05 0.27 0.84 -0.75 4.34 4.65 2k5rA12 ARG 40 HB2 -0.03 0.05 0.17 -0.04 1.90 2.05 2k5rA12 ARG 40 HB3 -0.03 0.03 -0.03 -0.04 1.80 1.73 2k5rA12 ARG 40 HG2 -0.02 0.36 0.05 -0.04 1.67 2.03 2k5rA12 ARG 40 HG3 -0.02 -0.31 -0.03 -0.04 1.67 1.28 2k5rA12 ARG 40 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 2k5rA12 ARG 40 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2k5rA12 ALA 41 H -0.03 0.34 0.18 -0.55 8.40 8.33 2k5rA12 ALA 41 HA -0.03 0.09 0.39 -0.75 4.34 4.04 2k5rA12 ALA 41 HB3 -0.02 0.05 0.15 -0.04 1.41 1.56 2k5rA12 ASP 42 H -0.01 0.11 -0.19 -0.55 8.40 7.75 2k5rA12 ASP 42 HA -0.01 0.09 0.39 -0.75 4.63 4.35 2k5rA12 ASP 42 HB2 -0.01 -0.10 0.01 -0.04 2.71 2.57 2k5rA12 ASP 42 HB3 -0.01 0.04 0.10 -0.04 2.70 2.80 2k5rA12 GLY 43 H -0.02 0.55 -0.63 -0.55 8.43 7.78 2k5rA12 GLY 43 HA2 -0.02 0.07 0.28 -0.51 4.01 3.83 2k5rA12 GLY 43 HA3 -0.01 0.11 0.65 -0.51 4.01 4.25 2k5rA12 SER 44 H -0.01 -0.09 -0.41 -0.55 8.46 7.39 2k5rA12 SER 44 HA -0.01 0.15 0.52 -0.75 4.49 4.40 2k5rA12 SER 44 HB2 -0.01 0.05 -0.03 -0.04 3.95 3.93 2k5rA12 SER 44 HB3 -0.01 -0.10 -0.02 -0.04 3.93 3.76 2k5rA12 ILE 45 H -0.01 0.12 0.13 -0.55 8.25 7.93 2k5rA12 ILE 45 HA -0.02 0.41 0.63 -0.75 4.18 4.45 2k5rA12 ILE 45 HB -0.01 -0.07 0.08 -0.04 1.89 1.85 2k5rA12 ILE 45 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.33 2k5rA12 ILE 45 HG13 -0.01 0.06 -0.07 -0.04 1.21 1.15 2k5rA12 ILE 45 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 2k5rA12 ILE 45 HD13 -0.02 0.01 -0.41 -0.04 0.88 0.42 2k5rA12 GLN 46 H -0.01 0.69 0.24 -0.55 8.47 8.83 2k5rA12 GLN 46 HA -0.00 0.04 0.79 -0.75 4.36 4.43 2k5rA12 GLN 46 HB2 -0.01 0.00 0.03 -0.04 2.15 2.14 2k5rA12 GLN 46 HB3 -0.01 0.02 0.17 -0.04 2.02 2.16 2k5rA12 GLN 46 HG2 0.00 0.06 -0.14 -0.04 2.40 2.28 2k5rA12 GLN 46 HG3 0.00 -0.07 0.03 -0.04 2.39 2.31 2k5rA12 GLN 46 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2k5rA12 GLN 46 HE22 0.01 -0.05 -0.05 -0.04 7.69 7.55 2k5rA12 ASN 47 H -0.00 0.24 0.13 -0.55 8.53 8.35 2k5rA12 ASN 47 HA 0.00 0.29 0.63 -0.75 4.76 4.93 2k5rA12 ASN 47 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.85 2k5rA12 ASN 47 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 2k5rA12 ASN 47 HD21 -0.00 -0.01 0.05 -0.04 7.03 7.03 2k5rA12 ASN 47 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.65 2k5rA12 GLN 48 H 0.00 0.01 -0.32 -0.55 8.47 7.62 2k5rA12 GLN 48 HA 0.01 0.11 0.68 -0.75 4.36 4.40 2k5rA12 GLN 48 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 2k5rA12 GLN 48 HB3 0.00 0.07 -0.00 -0.04 2.02 2.05 2k5rA12 GLN 48 HG2 0.00 0.05 -0.06 -0.04 2.40 2.35 2k5rA12 GLN 48 HG3 0.00 -0.10 0.02 -0.04 2.39 2.27 2k5rA12 GLN 48 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2k5rA12 GLN 48 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 2k5rA12 SER 49 H 0.02 0.15 0.14 -0.55 8.46 8.22 2k5rA12 SER 49 HA 0.03 0.08 0.54 -0.75 4.49 4.39 2k5rA12 SER 49 HB2 0.06 0.01 0.03 -0.04 3.95 4.01 2k5rA12 SER 49 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 2k5rA12 LEU 50 H 0.06 0.19 0.17 -0.55 8.37 8.24 2k5rA12 LEU 50 HA 0.06 0.16 0.91 -0.75 4.35 4.73 2k5rA12 LEU 50 HB2 0.05 -0.05 0.07 -0.04 1.64 1.67 2k5rA12 LEU 50 HB3 0.03 0.09 -0.09 -0.04 1.64 1.62 2k5rA12 LEU 50 HG 0.04 0.02 0.01 -0.04 1.64 1.66 2k5rA12 LEU 50 HD13 0.05 -0.00 -0.24 -0.04 0.93 0.69 2k5rA12 LEU 50 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2k5rA12 HIS 51 H 0.12 0.12 0.18 -0.55 8.41 8.27 2k5rA12 HIS 51 HA 0.01 0.20 0.80 -0.75 4.63 4.89 2k5rA12 HIS 51 HB2 0.01 -0.03 0.09 -0.04 3.26 3.29 2k5rA12 HIS 51 HB3 0.01 0.02 0.05 -0.04 3.20 3.23 2k5rA12 HIS 51 HD2 0.00 -0.06 -0.55 -0.04 6.97 6.32 2k5rA12 HIS 51 HE1 0.00 0.01 -0.03 -0.04 7.75 7.69 2k5rA12 GLU 52 H 0.09 0.02 0.10 -0.55 8.60 8.27 2k5rA12 GLU 52 HA 0.06 0.21 0.94 -0.75 4.29 4.74 2k5rA12 GLU 52 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 2k5rA12 GLU 52 HB3 0.04 0.02 -0.06 -0.04 1.99 1.95 2k5rA12 GLU 52 HG2 0.03 -0.00 -0.07 -0.04 2.34 2.26 2k5rA12 GLU 52 HG3 0.04 0.09 -0.05 -0.04 2.34 2.38 2k5rA12 ALA 53 H 0.04 0.27 0.21 -0.55 8.40 8.37 2k5rA12 ALA 53 HA 0.06 0.16 0.82 -0.75 4.34 4.62 2k5rA12 ALA 53 HB3 0.05 0.03 -0.07 -0.04 1.41 1.37 2k5rA12 LEU 54 H 0.09 0.63 0.34 -0.55 8.37 8.89 2k5rA12 LEU 54 HA 0.08 0.15 1.08 -0.75 4.35 4.90 2k5rA12 LEU 54 HB2 0.24 -0.05 0.09 -0.04 1.64 1.88 2k5rA12 LEU 54 HB3 0.13 0.04 -0.05 -0.04 1.64 1.71 2k5rA12 LEU 54 HG 0.08 -0.05 -0.35 -0.04 1.64 1.28 2k5rA12 LEU 54 HD13 0.03 -0.01 -0.31 -0.04 0.93 0.60 2k5rA12 LEU 54 HD23 0.04 0.02 -0.21 -0.04 0.89 0.70 2k5rA12 ILE 55 H 0.09 0.82 0.33 -0.55 8.25 8.93 2k5rA12 ILE 55 HA 0.10 0.22 1.10 -0.75 4.18 4.84 2k5rA12 ILE 55 HB 0.08 -0.07 -0.14 -0.04 1.89 1.73 2k5rA12 ILE 55 HG12 0.12 -0.05 -0.03 -0.04 1.49 1.48 2k5rA12 ILE 55 HG13 0.09 0.28 -0.07 -0.04 1.21 1.47 2k5rA12 ILE 55 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.75 2k5rA12 ILE 55 HD13 0.12 0.02 0.01 -0.04 0.88 0.99 2k5rA12 THR 56 H 0.09 0.48 0.28 -0.55 8.28 8.58 2k5rA12 THR 56 HA 0.10 0.27 0.73 -0.75 4.39 4.74 2k5rA12 THR 56 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 2k5rA12 THR 56 HG23 0.18 0.08 -0.03 -0.04 1.22 1.41 2k5rA12 ARG 57 H 0.05 0.39 0.22 -0.55 8.46 8.58 2k5rA12 ARG 57 HA 0.04 0.12 0.40 -0.75 4.34 4.16 2k5rA12 ARG 57 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 2k5rA12 ARG 57 HB3 0.03 0.09 0.13 -0.04 1.80 2.00 2k5rA12 ARG 57 HG2 0.03 0.02 -0.27 -0.04 1.67 1.41 2k5rA12 ARG 57 HG3 0.02 0.02 0.01 -0.04 1.67 1.68 2k5rA12 ARG 57 HD2 0.03 0.15 0.16 -0.04 3.22 3.52 2k5rA12 ARG 57 HD3 0.03 -0.17 0.06 -0.04 3.22 3.11 2k5rA12 ASP 58 H 0.04 -0.02 -0.36 -0.55 8.40 7.51 2k5rA12 ASP 58 HA 0.03 0.22 0.67 -0.75 4.63 4.80 2k5rA12 ASP 58 HB2 0.01 -0.16 -0.02 -0.04 2.71 2.50 2k5rA12 ASP 58 HB3 0.01 0.09 0.10 -0.04 2.70 2.86 2k5rA12 ARG 59 H 0.05 0.34 -0.38 -0.55 8.46 7.92 2k5rA12 ARG 59 HA 0.11 0.06 0.26 -0.75 4.34 4.02 2k5rA12 ARG 59 HB2 0.11 0.25 -0.02 -0.04 1.90 2.20 2k5rA12 ARG 59 HB3 0.34 -0.03 0.14 -0.04 1.80 2.21 2k5rA12 ARG 59 HG2 0.10 0.04 -0.34 -0.04 1.67 1.43 2k5rA12 ARG 59 HG3 0.16 0.01 -0.11 -0.04 1.67 1.69 2k5rA12 ARG 59 HD2 0.31 -0.03 -0.00 -0.04 3.22 3.45 2k5rA12 ARG 59 HD3 0.13 0.09 -0.02 -0.04 3.22 3.39 2k5rA12 LYS 60 H -0.02 -0.10 -0.43 -0.55 8.42 7.31 2k5rA12 LYS 60 HA -0.18 0.18 0.68 -0.75 4.32 4.24 2k5rA12 LYS 60 HB2 -0.08 -0.00 0.01 -0.04 1.87 1.76 2k5rA12 LYS 60 HB3 -0.06 0.11 -0.05 -0.04 1.79 1.76 2k5rA12 LYS 60 HG2 -0.02 -0.14 -0.01 -0.04 1.46 1.25 2k5rA12 LYS 60 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 2k5rA12 LYS 60 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 2k5rA12 LYS 60 HD3 -0.03 0.03 -0.04 -0.04 1.68 1.60 2k5rA12 LYS 60 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2k5rA12 LYS 60 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 2k5rA12 GLN 61 H -0.05 -0.06 0.08 -0.55 8.47 7.89 2k5rA12 GLN 61 HA -0.19 0.35 0.99 -0.75 4.36 4.76 2k5rA12 GLN 61 HB2 -0.05 -0.10 0.04 -0.04 2.15 2.00 2k5rA12 GLN 61 HB3 -0.39 0.09 -0.04 -0.04 2.02 1.63 2k5rA12 GLN 61 HG2 -0.13 0.09 -0.11 -0.04 2.40 2.22 2k5rA12 GLN 61 HG3 -0.07 -0.14 -0.22 -0.04 2.39 1.93 2k5rA12 GLN 61 HE21 -0.06 0.03 -0.05 -0.04 6.97 6.84 2k5rA12 GLN 61 HE22 0.07 0.03 -0.04 -0.04 7.69 7.71 2k5rA12 VAL 62 H -0.28 0.64 0.34 -0.55 8.24 8.40 2k5rA12 VAL 62 HA -0.04 0.25 1.03 -0.75 4.13 4.61 2k5rA12 VAL 62 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 2k5rA12 VAL 62 HG13 0.02 0.04 -0.06 -0.04 0.97 0.92 2k5rA12 VAL 62 HG23 -0.01 -0.01 -0.19 -0.04 0.95 0.70 2k5rA12 PHE 63 H 0.15 0.53 0.24 -0.55 8.34 8.70 2k5rA12 PHE 63 HA 0.00 0.32 0.98 -0.75 4.62 5.17 2k5rA12 PHE 63 HB2 0.01 -0.11 -0.07 -0.04 3.15 2.94 2k5rA12 PHE 63 HB3 0.00 0.23 -0.09 -0.04 3.06 3.16 2k5rA12 PHE 63 HD2 0.00 0.02 -0.18 -0.04 7.28 7.08 2k5rA12 PHE 63 HE2 -0.01 -0.04 -0.31 -0.04 7.38 6.99 2k5rA12 PHE 63 HZ -0.01 0.15 -0.10 -0.04 7.32 7.32 2k5rA12 ARG 64 H 0.12 0.31 0.23 -0.55 8.46 8.57 2k5rA12 ARG 64 HA 0.06 0.08 0.80 -0.75 4.34 4.52 2k5rA12 ARG 64 HB2 0.03 0.04 0.10 -0.04 1.90 2.03 2k5rA12 ARG 64 HB3 0.04 -0.03 0.18 -0.04 1.80 1.96 2k5rA12 ARG 64 HG2 0.03 0.03 -0.23 -0.04 1.67 1.46 2k5rA12 ARG 64 HG3 0.03 0.02 0.10 -0.04 1.67 1.78 2k5rA12 ARG 64 HD2 0.01 -0.00 -0.02 -0.04 3.22 3.17 2k5rA12 ARG 64 HD3 0.01 0.01 -0.00 -0.04 3.22 3.21 2k5rA12 ILE 65 H 0.05 0.28 0.17 -0.55 8.25 8.20 2k5rA12 ILE 65 HA 0.03 0.07 0.83 -0.75 4.18 4.36 2k5rA12 ILE 65 HB 0.03 -0.00 -0.04 -0.04 1.89 1.84 2k5rA12 ILE 65 HG12 0.03 -0.05 -0.22 -0.04 1.49 1.21 2k5rA12 ILE 65 HG13 0.05 0.01 -0.30 -0.04 1.21 0.92 2k5rA12 ILE 65 HG23 0.02 -0.00 -0.49 -0.04 0.93 0.41 2k5rA12 ILE 65 HD13 0.03 0.00 -0.21 -0.04 0.88 0.65 2k5rA12 GLU 66 H 0.01 0.61 0.27 -0.55 8.60 8.95 2k5rA12 GLU 66 HA 0.00 0.11 0.84 -0.75 4.29 4.49 2k5rA12 GLU 66 HB2 0.01 0.08 -0.17 -0.04 2.09 1.97 2k5rA12 GLU 66 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2k5rA12 GLU 66 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 2k5rA12 GLU 66 HG3 0.00 0.01 -0.15 -0.04 2.34 2.16 2k5rA12 ASP 67 H -0.01 0.20 0.14 -0.55 8.40 8.19 2k5rA12 ASP 67 HA -0.01 0.06 0.32 -0.75 4.63 4.25 2k5rA12 ASP 67 HB2 -0.00 -0.02 -0.05 -0.04 2.71 2.60 2k5rA12 ASP 67 HB3 -0.00 0.19 0.13 -0.04 2.70 2.97 2k5rA12 SER 68 H -0.00 0.03 -0.36 -0.55 8.46 7.58 2k5rA12 SER 68 HA 0.01 -0.02 0.13 -0.75 4.49 3.85 2k5rA12 SER 68 HB2 0.00 -0.07 -0.12 -0.04 3.95 3.73 2k5rA12 SER 68 HB3 -0.00 0.26 0.15 -0.04 3.93 4.30 2k5rA12 ILE 69 H 0.00 0.33 -0.69 -0.55 8.25 7.34 2k5rA12 ILE 69 HA -0.00 0.22 0.80 -0.75 4.18 4.45 2k5rA12 ILE 69 HB -0.00 0.11 0.12 -0.04 1.89 2.08 2k5rA12 ILE 69 HG12 -0.00 0.16 -0.17 -0.04 1.49 1.43 2k5rA12 ILE 69 HG13 -0.00 -0.05 -0.03 -0.04 1.21 1.09 2k5rA12 ILE 69 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2k5rA12 ILE 69 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.77 2k5rA12 PRO 70 HA 0.01 0.00 0.33 -0.51 4.44 4.28 2k5rA12 PRO 70 HB2 -0.04 0.02 0.03 -0.04 2.28 2.26 2k5rA12 PRO 70 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 2k5rA12 PRO 70 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 2k5rA12 PRO 70 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 2k5rA12 PRO 70 HD2 -0.01 0.11 0.20 -0.04 3.68 3.93 2k5rA12 PRO 70 HD3 -0.00 0.21 0.09 -0.04 3.65 3.90 2k5rA12 VAL 71 H 0.02 0.26 0.28 -0.55 8.24 8.25 2k5rA12 VAL 71 HA -0.01 0.05 0.38 -0.75 4.13 3.80 2k5rA12 VAL 71 HB 0.05 0.28 0.34 -0.04 2.12 2.76 2k5rA12 VAL 71 HG13 0.03 -0.05 -0.04 -0.04 0.97 0.88 2k5rA12 VAL 71 HG23 0.02 0.01 0.12 -0.04 0.95 1.05 2k5rA12 LEU 72 H -0.09 0.38 0.18 -0.55 8.37 8.30 2k5rA12 LEU 72 HA -0.53 0.09 0.56 -0.75 4.35 3.72 2k5rA12 LEU 72 HB2 -0.20 0.02 0.22 -0.04 1.64 1.64 2k5rA12 LEU 72 HB3 -0.49 0.01 0.11 -0.04 1.64 1.24 2k5rA12 LEU 72 HG -0.17 0.18 -0.05 -0.04 1.64 1.56 2k5rA12 LEU 72 HD13 -0.18 -0.00 0.00 -0.04 0.93 0.71 2k5rA12 LEU 72 HD23 -0.47 -0.02 -0.24 -0.04 0.89 0.12 2k5rA12 LEU 73 H 0.15 0.49 -0.19 -0.55 8.37 8.28 2k5rA12 LEU 73 HA 0.06 0.27 0.88 -0.75 4.35 4.80 2k5rA12 LEU 73 HB2 0.06 -0.02 -0.00 -0.04 1.64 1.64 2k5rA12 LEU 73 HB3 0.05 -0.06 0.02 -0.04 1.64 1.61 2k5rA12 LEU 73 HG 0.01 -0.07 -0.41 -0.04 1.64 1.12 2k5rA12 LEU 73 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2k5rA12 LEU 73 HD23 0.00 0.07 -0.01 -0.04 0.89 0.91 2k5rA12 PRO 74 HA 0.11 0.13 0.31 -0.51 4.44 4.49 2k5rA12 PRO 74 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 2k5rA12 PRO 74 HB3 0.06 0.07 0.09 -0.04 2.02 2.19 2k5rA12 PRO 74 HG2 0.03 -0.00 0.08 -0.04 2.03 2.09 2k5rA12 PRO 74 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 2k5rA12 PRO 74 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 2k5rA12 PRO 74 HD3 0.08 0.20 0.08 -0.04 3.65 3.97 2k5rA12 GLU 75 H 0.05 0.11 -0.28 -0.55 8.60 7.94 2k5rA12 GLU 75 HA 0.01 0.06 0.48 -0.75 4.29 4.09 2k5rA12 GLU 75 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 2k5rA12 GLU 75 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 2k5rA12 GLU 75 HG2 0.04 -0.11 -0.05 -0.04 2.34 2.18 2k5rA12 GLU 75 HG3 0.03 0.07 -0.18 -0.04 2.34 2.22 2k5rA12 GLU 76 H 0.07 0.34 -0.26 -0.55 8.60 8.20 2k5rA12 GLU 76 HA 0.01 0.12 0.67 -0.75 4.29 4.34 2k5rA12 GLU 76 HB2 0.15 0.15 0.20 -0.04 2.09 2.56 2k5rA12 GLU 76 HB3 0.07 -0.11 0.29 -0.04 1.99 2.19 2k5rA12 GLU 76 HG2 0.05 -0.12 -0.03 -0.04 2.34 2.20 2k5rA12 GLU 76 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 2k5rA12 ALA 77 H -0.03 0.25 -0.48 -0.55 8.40 7.60 2k5rA12 ALA 77 HA -0.48 0.29 0.69 -0.75 4.34 4.09 2k5rA12 ALA 77 HB3 -0.24 0.00 0.09 -0.04 1.41 1.22 2k5rA12 ILE 78 H -0.24 0.75 0.45 -0.55 8.25 8.65 2k5rA12 ILE 78 HA -0.10 0.21 0.86 -0.75 4.18 4.40 2k5rA12 ILE 78 HB -0.10 -0.10 0.10 -0.04 1.89 1.75 2k5rA12 ILE 78 HG12 -0.07 0.13 -0.05 -0.04 1.49 1.45 2k5rA12 ILE 78 HG13 -0.04 -0.04 -0.09 -0.04 1.21 1.00 2k5rA12 ILE 78 HG23 -0.06 0.03 -0.20 -0.04 0.93 0.65 2k5rA12 ILE 78 HD13 -0.04 -0.00 -0.26 -0.04 0.88 0.54 2k5rA12 ALA 79 H -0.10 0.37 0.22 -0.55 8.40 8.34 2k5rA12 ALA 79 HA -0.14 0.21 0.89 -0.75 4.34 4.54 2k5rA12 ALA 79 HB3 -0.09 0.01 0.13 -0.04 1.41 1.42 2k5rA12 THR 80 H -0.21 0.72 0.31 -0.55 8.28 8.55 2k5rA12 THR 80 HA -0.24 0.02 0.27 -0.75 4.39 3.69 2k5rA12 THR 80 HB -1.23 -0.03 0.10 -0.04 4.32 3.12 2k5rA12 THR 80 HG23 -0.32 0.05 -0.18 -0.04 1.22 0.73 2k5rA12 ILE 81 H -0.18 0.07 -0.35 -0.55 8.25 7.24 2k5rA12 ILE 81 HA -0.16 0.11 0.40 -0.75 4.18 3.77 2k5rA12 ILE 81 HB -0.11 -0.02 0.07 -0.04 1.89 1.78 2k5rA12 ILE 81 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 2k5rA12 ILE 81 HG13 -0.07 0.04 -0.06 -0.04 1.21 1.08 2k5rA12 ILE 81 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.70 2k5rA12 ILE 81 HD13 -0.09 0.01 0.03 -0.04 0.88 0.79 2k5rA12 GLN 82 H -0.11 0.41 -0.32 -0.55 8.47 7.91 2k5rA12 GLN 82 HA -0.07 0.09 0.56 -0.75 4.36 4.18 2k5rA12 GLN 82 HB2 -0.07 0.04 0.17 -0.04 2.15 2.25 2k5rA12 GLN 82 HB3 -0.06 0.17 0.26 -0.04 2.02 2.35 2k5rA12 GLN 82 HG2 -0.08 -0.09 0.08 -0.04 2.40 2.28 2k5rA12 GLN 82 HG3 -0.06 -0.01 0.15 -0.04 2.39 2.42 2k5rA12 GLN 82 HE21 -0.05 -0.00 0.00 -0.04 6.97 6.88 2k5rA12 GLN 82 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 2k5rA12 ILE 83 H -0.09 0.37 -0.44 -0.55 8.25 7.54 2k5rA12 ILE 83 HA -0.01 0.07 0.53 -0.75 4.18 4.02 2k5rA12 ILE 83 HB 0.04 0.15 0.25 -0.04 1.89 2.28 2k5rA12 ILE 83 HG12 -0.07 0.03 -0.01 -0.04 1.49 1.40 2k5rA12 ILE 83 HG13 0.04 -0.05 -0.05 -0.04 1.21 1.10 2k5rA12 ILE 83 HG23 0.13 -0.08 -0.15 -0.04 0.93 0.78 2k5rA12 ILE 83 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.66 2k5rA12 ALA 84 H -0.02 0.34 0.17 -0.55 8.40 8.34 2k5rA12 ALA 84 HA -0.03 0.12 0.32 -0.75 4.34 3.99 2k5rA12 ALA 84 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2k5rA12 ASN 85 H 0.04 -0.01 -0.95 -0.55 8.53 7.06 2k5rA12 ASN 85 HA 0.01 0.23 0.80 -0.75 4.76 5.03 2k5rA12 ASN 85 HB2 0.02 0.02 -0.03 -0.04 2.88 2.85 2k5rA12 ASN 85 HB3 0.00 -0.03 0.11 -0.04 2.79 2.84 2k5rA12 ASN 85 HD21 0.01 -0.06 -0.15 -0.04 7.03 6.79 2k5rA12 ASN 85 HD22 0.01 0.06 -0.18 -0.04 7.74 7.59 2k5rA12 PHE 86 H 0.14 0.44 -0.04 -0.55 8.34 8.32 2k5rA12 PHE 86 HA -0.03 0.03 0.47 -0.75 4.62 4.34 2k5rA12 PHE 86 HB2 -0.05 0.15 0.19 -0.04 3.15 3.40 2k5rA12 PHE 86 HB3 -0.06 -0.03 0.04 -0.04 3.06 2.97 2k5rA12 PHE 86 HD2 -0.03 -0.05 -0.13 -0.04 7.28 7.03 2k5rA12 PHE 86 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.22 2k5rA12 PHE 86 HZ -0.01 -0.09 0.01 -0.04 7.32 7.19 2k5rA12 PRO 87 HA -0.08 0.15 0.33 -0.51 4.44 4.33 2k5rA12 PRO 87 HB2 -0.14 -0.02 0.17 -0.04 2.28 2.24 2k5rA12 PRO 87 HB3 -0.14 0.04 0.09 -0.04 2.02 1.97 2k5rA12 PRO 87 HG2 -0.47 -0.01 0.09 -0.04 2.03 1.61 2k5rA12 PRO 87 HG3 -0.32 -0.02 0.05 -0.04 2.03 1.70 2k5rA12 PRO 87 HD2 -1.63 0.05 0.14 -0.04 3.68 2.19 2k5rA12 PRO 87 HD3 -0.42 0.18 0.25 -0.04 3.65 3.63 2k5rA12 ASP 88 H 0.05 0.58 0.19 -0.55 8.40 8.68 2k5rA12 ASP 88 HA 0.09 0.11 0.81 -0.75 4.63 4.88 2k5rA12 ASP 88 HB2 0.12 0.12 0.07 -0.04 2.71 2.97 2k5rA12 ASP 88 HB3 0.27 -0.05 0.10 -0.04 2.70 2.97 2k5rA12 LYS 89 H 0.08 0.07 0.11 -0.55 8.42 8.13 2k5rA12 LYS 89 HA 0.00 0.11 0.43 -0.75 4.32 4.10 2k5rA12 LYS 89 HB2 -0.10 0.01 0.08 -0.04 1.87 1.83 2k5rA12 LYS 89 HB3 -0.07 -0.09 0.09 -0.04 1.79 1.68 2k5rA12 LYS 89 HG2 -0.02 0.03 0.05 -0.04 1.46 1.49 2k5rA12 LYS 89 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 2k5rA12 LYS 89 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 2k5rA12 LYS 89 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2k5rA12 LYS 89 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 2k5rA12 LYS 89 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 2k5rA12 LEU 90 H -0.02 0.13 0.11 -0.55 8.37 8.05 2k5rA12 LEU 90 HA 0.04 0.28 0.66 -0.75 4.35 4.58 2k5rA12 LEU 90 HB2 0.02 0.03 0.18 -0.04 1.64 1.83 2k5rA12 LEU 90 HB3 0.02 0.07 0.05 -0.04 1.64 1.74 2k5rA12 LEU 90 HG -0.02 -0.01 -0.06 -0.04 1.64 1.52 2k5rA12 LEU 90 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 2k5rA12 LEU 90 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.87 2k5rA12 GLU 91 H -0.12 0.05 -0.51 -0.55 8.60 7.48 2k5rA12 GLU 91 HA -0.14 0.22 0.77 -0.75 4.29 4.39 2k5rA12 GLU 91 HB2 -0.13 0.02 0.07 -0.04 2.09 2.02 2k5rA12 GLU 91 HB3 -0.09 0.01 0.01 -0.04 1.99 1.88 2k5rA12 GLU 91 HG2 -0.14 0.03 -0.03 -0.04 2.34 2.15 2k5rA12 GLU 91 HG3 -0.15 -0.13 -0.05 -0.04 2.34 1.97 2k5rA12 HIS 92 H -0.03 0.15 -0.22 -0.55 8.41 7.76 2k5rA12 HIS 92 HA 0.02 0.08 0.66 -0.75 4.63 4.65 2k5rA12 HIS 92 HB2 0.04 0.09 0.08 -0.04 3.26 3.43 2k5rA12 HIS 92 HB3 0.09 0.05 -0.13 -0.04 3.20 3.17 2k5rA12 HIS 92 HD2 0.04 0.03 -0.04 -0.04 6.97 6.95 2k5rA12 HIS 92 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.69 2k5rA12 HIS 93 H 0.15 0.19 0.10 -0.55 8.41 8.31 2k5rA12 HIS 93 HA 0.07 0.09 0.69 -0.75 4.63 4.72 2k5rA12 HIS 93 HB2 0.07 0.01 0.18 -0.04 3.26 3.47 2k5rA12 HIS 93 HB3 0.04 -0.03 0.02 -0.04 3.20 3.19 2k5rA12 HIS 93 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.89 2k5rA12 HIS 93 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2k5rA12 HIS 94 H -0.15 0.19 0.09 -0.55 8.41 7.99 2k5rA12 HIS 94 HA 0.11 0.21 0.71 -0.75 4.63 4.90 2k5rA12 HIS 94 HB2 0.05 0.01 0.13 -0.04 3.26 3.42 2k5rA12 HIS 94 HB3 0.06 0.02 -0.22 -0.04 3.20 3.02 2k5rA12 HIS 94 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 2k5rA12 HIS 94 HE1 0.05 -0.02 0.02 -0.04 7.75 7.76 2k5rA12 HIS 95 H 0.12 0.10 -0.17 -0.55 8.41 7.91 2k5rA12 HIS 95 HA -0.02 0.11 0.42 -0.75 4.63 4.38 2k5rA12 HIS 95 HB2 -0.05 -0.03 0.07 -0.04 3.26 3.22 2k5rA12 HIS 95 HB3 -0.02 0.00 0.14 -0.04 3.20 3.29 2k5rA12 HIS 95 HD2 -0.05 -0.02 -0.08 -0.04 6.97 6.77 2k5rA12 HIS 95 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 2k5rA12 HIS 96 H 0.06 0.42 0.31 -0.55 8.41 8.66 2k5rA12 HIS 96 HA 0.01 0.06 0.73 -0.75 4.63 4.68 2k5rA12 HIS 96 HB2 0.03 0.04 0.07 -0.04 3.26 3.35 2k5rA12 HIS 96 HB3 -0.00 0.03 0.22 -0.04 3.20 3.40 2k5rA12 HIS 96 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 2k5rA12 HIS 96 HE1 -0.02 -0.01 -0.04 -0.04 7.75 7.64 2k5rA12 HIS 97 H -0.19 0.20 0.05 -0.55 8.41 7.92 2k5rA12 HIS 97 HA -0.15 0.03 0.17 -0.75 4.63 3.92 2k5rA12 HIS 97 HB2 -0.27 -0.03 -0.07 -0.04 3.26 2.85 2k5rA12 HIS 97 HB3 -0.13 0.35 0.28 -0.04 3.20 3.67 2k5rA12 HIS 97 HD2 -0.06 -0.02 0.02 -0.04 6.97 6.87 2k5rA12 HIS 97 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.70