============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 11 0.840 2.165 -2.069 -3.664 -99.200 -91.000 TYR 12 0.840 -3.514 0.641 -10.109 -99.200 -91.000 HIS 23 0.900 8.422 22.564 8.767 -99.200 -91.000 TYR 32 0.840 14.344 20.490 5.185 -99.200 -91.000 TYR 35 0.840 3.282 20.441 1.234 -99.200 -91.000 TYR 37 0.840 1.010 13.854 -0.610 -99.200 -91.000 PHE 42 1.000 -4.752 -2.870 1.484 -99.200 -91.000 PHE 53 1.000 3.159 9.335 -2.469 -99.200 -91.000 PHE 64 1.000 -9.418 4.778 -5.760 -99.200 -91.000 TYR 68 0.840 8.503 2.065 -10.078 -99.200 -91.000 HIS 69 0.900 7.359 -1.104 -2.311 -99.200 -91.000 TRP 78 1.040 4.785 10.807 -7.087 -99.200 -91.000 TRP6 78 1.020 3.457 12.646 -7.740 -99.200 -91.000 HIS 100 0.900 -23.914 -3.570 -11.702 -99.200 -91.000 HIS 101 0.900 -29.301 3.556 -17.097 -99.200 -91.000 HIS 102 0.900 -31.054 -3.010 -20.630 -99.200 -91.000 HIS 103 0.900 -29.506 3.738 -21.691 -99.200 -91.000 HIS 104 0.900 -35.503 -1.452 -26.929 -99.200 -91.000 HIS 105 0.900 -37.499 -4.959 -26.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5qA12 MET 1 HA -0.00 -0.08 0.19 -0.75 4.52 3.88 2k5qA12 MET 1 HB2 -0.00 0.01 -0.09 -0.04 2.15 2.02 2k5qA12 MET 1 HB3 -0.00 0.00 0.03 -0.04 2.03 2.02 2k5qA12 MET 1 HG2 -0.00 -0.03 0.08 -0.04 2.63 2.64 2k5qA12 MET 1 HG3 -0.00 0.01 0.00 -0.04 2.56 2.53 2k5qA12 MET 1 HE3 -0.00 -0.00 0.02 -0.04 2.10 2.07 2k5qA12 ASP 2 H -0.00 0.14 0.05 -0.55 8.40 8.03 2k5qA12 ASP 2 HA -0.01 0.09 0.60 -0.75 4.63 4.57 2k5qA12 ASP 2 HB2 -0.01 0.09 0.12 -0.04 2.71 2.88 2k5qA12 ASP 2 HB3 -0.01 -0.16 0.01 -0.04 2.70 2.49 2k5qA12 LEU 3 H -0.00 0.22 0.17 -0.55 8.37 8.21 2k5qA12 LEU 3 HA 0.00 0.19 0.65 -0.75 4.35 4.44 2k5qA12 LEU 3 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 2k5qA12 LEU 3 HB3 -0.00 0.05 -0.01 -0.04 1.64 1.64 2k5qA12 LEU 3 HG -0.00 0.01 -0.24 -0.04 1.64 1.37 2k5qA12 LEU 3 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2k5qA12 LEU 3 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2k5qA12 ASN 4 H -0.01 -0.03 -0.22 -0.55 8.53 7.72 2k5qA12 ASN 4 HA 0.00 0.23 0.82 -0.75 4.76 5.05 2k5qA12 ASN 4 HB2 -0.01 -0.08 0.12 -0.04 2.88 2.87 2k5qA12 ASN 4 HB3 -0.01 0.05 -0.01 -0.04 2.79 2.78 2k5qA12 ASN 4 HD21 -0.01 -0.09 0.02 -0.04 7.03 6.90 2k5qA12 ASN 4 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 2k5qA12 ARG 5 H -0.01 0.04 -0.04 -0.55 8.46 7.89 2k5qA12 ARG 5 HA 0.01 0.18 0.73 -0.75 4.34 4.51 2k5qA12 ARG 5 HB2 -0.05 -0.03 0.17 -0.04 1.90 1.96 2k5qA12 ARG 5 HB3 -0.07 0.05 0.04 -0.04 1.80 1.77 2k5qA12 ARG 5 HG2 -0.04 0.05 -0.06 -0.04 1.67 1.58 2k5qA12 ARG 5 HG3 -0.03 -0.09 -0.04 -0.04 1.67 1.46 2k5qA12 ARG 5 HD2 -0.12 0.02 -0.02 -0.04 3.22 3.05 2k5qA12 ARG 5 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10 2k5qA12 MET 6 H 0.03 0.32 -0.11 -0.55 8.47 8.16 2k5qA12 MET 6 HA 0.03 0.18 0.81 -0.75 4.52 4.78 2k5qA12 MET 6 HB2 0.02 -0.06 0.02 -0.04 2.15 2.08 2k5qA12 MET 6 HB3 0.01 0.20 -0.13 -0.04 2.03 2.08 2k5qA12 MET 6 HG2 0.01 0.01 -0.12 -0.04 2.63 2.50 2k5qA12 MET 6 HG3 0.02 0.06 -0.36 -0.04 2.56 2.24 2k5qA12 MET 6 HE3 0.02 -0.01 -0.16 -0.04 2.10 1.90 2k5qA12 GLY 7 H 0.04 0.09 0.10 -0.55 8.43 8.12 2k5qA12 GLY 7 HA2 0.03 0.03 0.33 -0.51 4.01 3.90 2k5qA12 GLY 7 HA3 0.04 -0.03 0.29 -0.51 4.01 3.80 2k5qA12 LYS 8 H 0.03 0.02 0.15 -0.55 8.42 8.06 2k5qA12 LYS 8 HA -0.01 0.01 0.32 -0.75 4.32 3.89 2k5qA12 LYS 8 HB2 0.15 0.24 -0.18 -0.04 1.87 2.05 2k5qA12 LYS 8 HB3 -0.27 -0.08 0.13 -0.04 1.79 1.53 2k5qA12 LYS 8 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 2k5qA12 LYS 8 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.41 2k5qA12 LYS 8 HD2 0.05 -0.20 -0.01 -0.04 1.69 1.48 2k5qA12 LYS 8 HD3 0.11 0.23 -0.10 -0.04 1.68 1.88 2k5qA12 LYS 8 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 2k5qA12 LYS 8 HE3 0.04 0.02 0.00 -0.04 2.99 3.01 2k5qA12 ASP 9 H -0.14 0.27 0.14 -0.55 8.40 8.11 2k5qA12 ASP 9 HA -0.09 0.18 0.86 -0.75 4.63 4.82 2k5qA12 ASP 9 HB2 0.02 0.04 0.12 -0.04 2.71 2.84 2k5qA12 ASP 9 HB3 -0.49 0.00 -0.09 -0.04 2.70 2.07 2k5qA12 GLU 10 H -0.03 0.22 0.08 -0.55 8.60 8.32 2k5qA12 GLU 10 HA 0.06 0.25 0.75 -0.75 4.29 4.59 2k5qA12 GLU 10 HB2 0.10 -0.01 0.07 -0.04 2.09 2.21 2k5qA12 GLU 10 HB3 -0.07 -0.04 -0.18 -0.04 1.99 1.66 2k5qA12 GLU 10 HG2 0.06 0.00 -0.13 -0.04 2.34 2.24 2k5qA12 GLU 10 HG3 0.19 0.01 -0.23 -0.04 2.34 2.26 2k5qA12 TYR 11 H 0.19 0.74 0.18 -0.55 8.29 8.85 2k5qA12 TYR 11 HA 0.19 0.11 0.75 -0.75 4.56 4.86 2k5qA12 TYR 11 HB2 0.04 0.05 0.15 -0.04 3.06 3.27 2k5qA12 TYR 11 HB3 0.09 -0.04 -0.04 -0.04 2.98 2.95 2k5qA12 TYR 11 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 2k5qA12 TYR 11 HE2 -0.12 0.01 -0.34 -0.04 6.85 6.36 2k5qA12 TYR 12 H 0.51 0.20 0.15 -0.55 8.29 8.60 2k5qA12 TYR 12 HA 0.16 0.14 0.60 -0.75 4.56 4.71 2k5qA12 TYR 12 HB2 0.07 0.01 0.20 -0.04 3.06 3.30 2k5qA12 TYR 12 HB3 0.05 -0.00 -0.01 -0.04 2.98 2.97 2k5qA12 TYR 12 HD2 -0.00 0.01 -0.04 -0.04 7.15 7.08 2k5qA12 TYR 12 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.78 2k5qA12 VAL 13 H 0.22 0.62 0.34 -0.55 8.24 8.86 2k5qA12 VAL 13 HA 0.32 0.18 0.89 -0.75 4.13 4.76 2k5qA12 VAL 13 HB 0.15 0.02 -0.02 -0.04 2.12 2.22 2k5qA12 VAL 13 HG13 0.19 -0.01 -0.36 -0.04 0.97 0.76 2k5qA12 VAL 13 HG23 0.15 0.03 -0.09 -0.04 0.95 1.00 2k5qA12 GLN 14 H 0.09 0.16 0.12 -0.55 8.47 8.30 2k5qA12 GLN 14 HA -0.17 0.24 0.80 -0.75 4.36 4.48 2k5qA12 GLN 14 HB2 -0.44 0.18 -0.26 -0.04 2.15 1.59 2k5qA12 GLN 14 HB3 -0.97 -0.04 -0.09 -0.04 2.02 0.87 2k5qA12 GLN 14 HG2 -0.06 -0.06 0.08 -0.04 2.40 2.33 2k5qA12 GLN 14 HG3 -0.10 -0.05 -0.21 -0.04 2.39 1.99 2k5qA12 GLN 14 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 2k5qA12 GLN 14 HE22 0.00 -0.03 0.01 -0.04 7.69 7.64 2k5qA12 ILE 15 H -0.07 0.60 0.03 -0.55 8.25 8.26 2k5qA12 ILE 15 HA 0.02 0.04 0.43 -0.75 4.18 3.91 2k5qA12 ILE 15 HB -0.03 -0.08 -0.17 -0.04 1.89 1.58 2k5qA12 ILE 15 HG12 -0.02 0.10 -0.14 -0.04 1.49 1.39 2k5qA12 ILE 15 HG13 -0.10 -0.10 -0.11 -0.04 1.21 0.86 2k5qA12 ILE 15 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.75 2k5qA12 ILE 15 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.65 2k5qA12 THR 16 H 0.00 0.18 0.19 -0.55 8.28 8.10 2k5qA12 THR 16 HA -0.03 0.10 0.88 -0.75 4.39 4.59 2k5qA12 THR 16 HB -0.02 0.01 0.06 -0.04 4.32 4.33 2k5qA12 THR 16 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.17 2k5qA12 VAL 17 H -0.02 0.14 0.22 -0.55 8.24 8.03 2k5qA12 VAL 17 HA -0.06 0.13 0.78 -0.75 4.13 4.23 2k5qA12 VAL 17 HB -0.09 0.07 0.08 -0.04 2.12 2.14 2k5qA12 VAL 17 HG13 -0.04 0.00 0.03 -0.04 0.97 0.92 2k5qA12 VAL 17 HG23 -0.07 -0.01 0.21 -0.04 0.95 1.03 2k5qA12 ASP 18 H -0.11 0.20 0.21 -0.55 8.40 8.15 2k5qA12 ASP 18 HA -0.49 0.25 0.83 -0.75 4.63 4.47 2k5qA12 ASP 18 HB2 -0.20 -0.14 0.13 -0.04 2.71 2.46 2k5qA12 ASP 18 HB3 0.03 0.09 -0.12 -0.04 2.70 2.66 2k5qA12 GLY 19 H -0.47 0.15 0.07 -0.55 8.43 7.64 2k5qA12 GLY 19 HA2 -0.39 0.03 0.25 -0.51 4.01 3.39 2k5qA12 GLY 19 HA3 -0.16 0.10 0.27 -0.51 4.01 3.71 2k5qA12 LYS 20 H -0.23 0.14 -0.48 -0.55 8.42 7.30 2k5qA12 LYS 20 HA -0.09 0.10 0.46 -0.75 4.32 4.04 2k5qA12 LYS 20 HB2 -0.21 0.05 0.28 -0.04 1.87 1.96 2k5qA12 LYS 20 HB3 -0.13 -0.01 0.02 -0.04 1.79 1.63 2k5qA12 LYS 20 HG2 -0.19 0.06 -0.13 -0.04 1.46 1.15 2k5qA12 LYS 20 HG3 -0.16 -0.05 -0.08 -0.04 1.46 1.12 2k5qA12 LYS 20 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.51 2k5qA12 LYS 20 HD3 -0.10 0.05 -0.07 -0.04 1.68 1.52 2k5qA12 LYS 20 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2k5qA12 LYS 20 HE3 -0.10 -0.01 -0.04 -0.04 2.99 2.81 2k5qA12 GLU 21 H -0.05 0.31 0.28 -0.55 8.60 8.59 2k5qA12 GLU 21 HA -0.16 0.17 0.57 -0.75 4.29 4.11 2k5qA12 GLU 21 HB2 -0.16 0.01 0.22 -0.04 2.09 2.13 2k5qA12 GLU 21 HB3 -0.12 -0.05 0.03 -0.04 1.99 1.82 2k5qA12 GLU 21 HG2 -0.09 -0.02 -0.12 -0.04 2.34 2.07 2k5qA12 GLU 21 HG3 0.15 0.14 -0.01 -0.04 2.34 2.58 2k5qA12 VAL 22 H -0.16 0.67 0.29 -0.55 8.24 8.49 2k5qA12 VAL 22 HA -0.19 0.15 0.79 -0.75 4.13 4.12 2k5qA12 VAL 22 HB -0.02 -0.05 0.18 -0.04 2.12 2.20 2k5qA12 VAL 22 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 2k5qA12 VAL 22 HG23 -0.00 0.10 0.13 -0.04 0.95 1.13 2k5qA12 HIS 23 H -0.61 0.39 -0.42 -0.55 8.41 7.23 2k5qA12 HIS 23 HA -1.02 0.22 0.70 -0.75 4.63 3.77 2k5qA12 HIS 23 HB2 -0.47 -0.08 0.18 -0.04 3.26 2.85 2k5qA12 HIS 23 HB3 -0.41 0.16 0.06 -0.04 3.20 2.97 2k5qA12 HIS 23 HD2 -0.13 -0.06 -0.19 -0.04 6.97 6.55 2k5qA12 HIS 23 HE1 -0.07 0.01 0.00 -0.04 7.75 7.65 2k5qA12 SER 24 H -0.06 0.27 -0.56 -0.55 8.46 7.57 2k5qA12 SER 24 HA 0.01 0.07 0.18 -0.75 4.49 4.00 2k5qA12 SER 24 HB2 -0.01 0.01 0.05 -0.04 3.95 3.97 2k5qA12 SER 24 HB3 0.08 0.01 0.03 -0.04 3.93 4.01 2k5qA12 LYS 25 H 0.26 0.12 -0.34 -0.55 8.42 7.90 2k5qA12 LYS 25 HA 0.10 0.20 0.82 -0.75 4.32 4.68 2k5qA12 LYS 25 HB2 0.14 -0.01 -0.01 -0.04 1.87 1.95 2k5qA12 LYS 25 HB3 0.24 0.03 0.06 -0.04 1.79 2.09 2k5qA12 LYS 25 HG2 0.08 -0.03 0.16 -0.04 1.46 1.63 2k5qA12 LYS 25 HG3 0.06 0.03 0.08 -0.04 1.46 1.59 2k5qA12 LYS 25 HD2 0.03 0.00 0.00 -0.04 1.69 1.69 2k5qA12 LYS 25 HD3 0.01 0.00 0.02 -0.04 1.68 1.68 2k5qA12 LYS 25 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2k5qA12 LYS 25 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2k5qA12 ALA 26 H 0.03 0.61 -0.18 -0.55 8.40 8.31 2k5qA12 ALA 26 HA 0.13 0.35 0.42 -0.75 4.34 4.48 2k5qA12 ALA 26 HB3 -0.20 -0.02 0.09 -0.04 1.41 1.25 2k5qA12 ASP 27 H 0.02 0.16 -0.29 -0.55 8.40 7.75 2k5qA12 ASP 27 HA -0.02 0.08 0.24 -0.75 4.63 4.17 2k5qA12 ASP 27 HB2 0.02 0.02 -0.02 -0.04 2.71 2.69 2k5qA12 ASP 27 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 2k5qA12 ASN 28 H 0.04 0.23 -0.66 -0.55 8.53 7.61 2k5qA12 ASN 28 HA 0.02 0.10 0.50 -0.75 4.76 4.62 2k5qA12 ASN 28 HB2 0.04 0.09 0.06 -0.04 2.88 3.04 2k5qA12 ASN 28 HB3 0.02 -0.02 0.13 -0.04 2.79 2.87 2k5qA12 ASN 28 HD21 0.02 0.06 -0.10 -0.04 7.03 6.96 2k5qA12 ASN 28 HD22 0.02 -0.01 -0.05 -0.04 7.74 7.66 2k5qA12 GLY 29 H 0.02 0.51 -0.40 -0.55 8.43 8.01 2k5qA12 GLY 29 HA2 0.00 0.01 0.23 -0.51 4.01 3.75 2k5qA12 GLY 29 HA3 0.01 0.16 0.83 -0.51 4.01 4.50 2k5qA12 GLN 30 H 0.05 0.13 -0.09 -0.55 8.47 8.01 2k5qA12 GLN 30 HA 0.04 0.12 0.73 -0.75 4.36 4.50 2k5qA12 GLN 30 HB2 0.04 0.03 0.02 -0.04 2.15 2.20 2k5qA12 GLN 30 HB3 0.08 -0.00 0.13 -0.04 2.02 2.19 2k5qA12 GLN 30 HG2 0.16 -0.09 -0.30 -0.04 2.40 2.13 2k5qA12 GLN 30 HG3 0.06 0.03 -0.08 -0.04 2.39 2.36 2k5qA12 GLN 30 HE21 -0.04 0.01 -0.04 -0.04 6.97 6.86 2k5qA12 GLN 30 HE22 0.03 -0.04 -0.09 -0.04 7.69 7.55 2k5qA12 LYS 31 H 0.02 0.23 0.11 -0.55 8.42 8.22 2k5qA12 LYS 31 HA -0.08 0.09 0.62 -0.75 4.32 4.21 2k5qA12 LYS 31 HB2 -0.05 -0.01 0.19 -0.04 1.87 1.97 2k5qA12 LYS 31 HB3 -0.14 -0.00 0.05 -0.04 1.79 1.66 2k5qA12 LYS 31 HG2 -0.10 0.01 -0.14 -0.04 1.46 1.19 2k5qA12 LYS 31 HG3 -0.04 0.13 -0.06 -0.04 1.46 1.45 2k5qA12 LYS 31 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 2k5qA12 LYS 31 HD3 -0.11 -0.03 -0.02 -0.04 1.68 1.48 2k5qA12 LYS 31 HE2 -0.07 -0.01 -0.07 -0.04 2.99 2.81 2k5qA12 LYS 31 HE3 -0.04 0.07 -0.01 -0.04 2.99 2.97 2k5qA12 TYR 32 H 0.20 0.35 -0.00 -0.55 8.29 8.28 2k5qA12 TYR 32 HA -0.02 0.09 0.57 -0.75 4.56 4.44 2k5qA12 TYR 32 HB2 -0.01 0.01 -0.06 -0.04 3.06 2.96 2k5qA12 TYR 32 HB3 -0.00 0.02 -0.03 -0.04 2.98 2.92 2k5qA12 TYR 32 HD2 -0.00 0.12 -0.06 -0.04 7.15 7.17 2k5qA12 TYR 32 HE2 0.01 0.08 -0.13 -0.04 6.85 6.77 2k5qA12 LYS 33 H 0.00 0.20 0.09 -0.55 8.42 8.16 2k5qA12 LYS 33 HA -0.17 0.11 0.85 -0.75 4.32 4.35 2k5qA12 LYS 33 HB2 -0.12 0.03 0.11 -0.04 1.87 1.85 2k5qA12 LYS 33 HB3 -0.37 0.00 -0.05 -0.04 1.79 1.33 2k5qA12 LYS 33 HG2 -0.08 0.00 -0.07 -0.04 1.46 1.27 2k5qA12 LYS 33 HG3 -0.04 -0.04 -0.08 -0.04 1.46 1.26 2k5qA12 LYS 33 HD2 -0.13 -0.06 -0.98 -0.04 1.69 0.47 2k5qA12 LYS 33 HD3 -0.08 0.08 -0.15 -0.04 1.68 1.49 2k5qA12 LYS 33 HE2 -0.31 -0.03 -0.13 -0.04 2.99 2.48 2k5qA12 LYS 33 HE3 -0.21 -0.00 -0.12 -0.04 2.99 2.61 2k5qA12 ASP 34 H -0.11 0.17 -0.05 -0.55 8.40 7.86 2k5qA12 ASP 34 HA -0.11 0.28 0.86 -0.75 4.63 4.92 2k5qA12 ASP 34 HB2 0.03 -0.03 0.06 -0.04 2.71 2.73 2k5qA12 ASP 34 HB3 0.03 0.01 -0.08 -0.04 2.70 2.63 2k5qA12 TYR 35 H -0.04 0.77 0.22 -0.55 8.29 8.69 2k5qA12 TYR 35 HA -0.17 0.34 0.61 -0.75 4.56 4.59 2k5qA12 TYR 35 HB2 -0.03 0.04 0.07 -0.04 3.06 3.10 2k5qA12 TYR 35 HB3 -0.40 -0.11 -0.09 -0.04 2.98 2.34 2k5qA12 TYR 35 HD2 -0.04 -0.01 -0.56 -0.04 7.15 6.49 2k5qA12 TYR 35 HE2 -0.01 0.08 -0.18 -0.04 6.85 6.71 2k5qA12 GLU 36 H -0.13 0.65 0.32 -0.55 8.60 8.89 2k5qA12 GLU 36 HA -0.15 0.21 0.64 -0.75 4.29 4.24 2k5qA12 GLU 36 HB2 -0.09 0.00 0.00 -0.04 2.09 1.96 2k5qA12 GLU 36 HB3 -0.15 -0.05 0.09 -0.04 1.99 1.84 2k5qA12 GLU 36 HG2 -0.17 -0.02 -0.45 -0.04 2.34 1.67 2k5qA12 GLU 36 HG3 -0.10 0.01 -0.14 -0.04 2.34 2.07 2k5qA12 TYR 37 H -0.32 0.66 0.31 -0.55 8.29 8.39 2k5qA12 TYR 37 HA -0.29 0.23 0.96 -0.75 4.56 4.72 2k5qA12 TYR 37 HB2 -1.73 -0.02 0.16 -0.04 3.06 1.42 2k5qA12 TYR 37 HB3 -0.55 -0.02 0.01 -0.04 2.98 2.38 2k5qA12 TYR 37 HD2 -0.43 0.14 -0.05 -0.04 7.15 6.77 2k5qA12 TYR 37 HE2 -0.15 -0.04 -0.01 -0.04 6.85 6.61 2k5qA12 LYS 38 H -0.13 0.23 0.10 -0.55 8.42 8.07 2k5qA12 LYS 38 HA -0.06 0.19 0.80 -0.75 4.32 4.49 2k5qA12 LYS 38 HB2 -0.08 -0.02 0.01 -0.04 1.87 1.74 2k5qA12 LYS 38 HB3 -0.07 -0.03 0.19 -0.04 1.79 1.84 2k5qA12 LYS 38 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 2k5qA12 LYS 38 HG3 -0.04 0.04 -0.16 -0.04 1.46 1.25 2k5qA12 LYS 38 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.53 2k5qA12 LYS 38 HD3 -0.04 0.06 -0.04 -0.04 1.68 1.62 2k5qA12 LYS 38 HE2 -0.07 -0.03 -0.09 -0.04 2.99 2.76 2k5qA12 LYS 38 HE3 -0.05 0.00 -0.05 -0.04 2.99 2.85 2k5qA12 LEU 39 H -0.01 0.71 0.42 -0.55 8.37 8.95 2k5qA12 LEU 39 HA -0.00 0.09 0.68 -0.75 4.35 4.36 2k5qA12 LEU 39 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 2k5qA12 LEU 39 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 2k5qA12 LEU 39 HG 0.07 0.02 -0.35 -0.04 1.64 1.34 2k5qA12 LEU 39 HD13 0.19 0.01 -0.14 -0.04 0.93 0.94 2k5qA12 LEU 39 HD23 0.18 -0.02 -0.25 -0.04 0.89 0.75 2k5qA12 THR 40 H -0.01 0.19 0.17 -0.55 8.28 8.08 2k5qA12 THR 40 HA -0.18 0.20 1.06 -0.75 4.39 4.72 2k5qA12 THR 40 HB -0.17 -0.01 0.12 -0.04 4.32 4.23 2k5qA12 THR 40 HG23 -0.50 0.02 -0.18 -0.04 1.22 0.51 2k5qA12 GLY 41 H -0.32 0.58 0.33 -0.55 8.43 8.46 2k5qA12 GLY 41 HA2 -0.00 0.12 0.70 -0.51 4.01 4.31 2k5qA12 GLY 41 HA3 -0.50 0.01 0.26 -0.51 4.01 3.27 2k5qA12 PHE 42 H 0.40 0.14 0.08 -0.55 8.34 8.41 2k5qA12 PHE 42 HA 0.07 0.48 0.99 -0.75 4.62 5.41 2k5qA12 PHE 42 HB2 0.11 -0.04 0.11 -0.04 3.15 3.29 2k5qA12 PHE 42 HB3 0.07 -0.01 -0.25 -0.04 3.06 2.83 2k5qA12 PHE 42 HD2 0.07 0.04 -0.21 -0.04 7.28 7.14 2k5qA12 PHE 42 HE2 0.04 -0.00 -0.06 -0.04 7.38 7.32 2k5qA12 PHE 42 HZ 0.03 -0.04 -0.06 -0.04 7.32 7.21 2k5qA12 ASP 43 H 0.19 0.56 0.09 -0.55 8.40 8.68 2k5qA12 ASP 43 HA 0.19 0.08 0.63 -0.75 4.63 4.78 2k5qA12 ASP 43 HB2 0.29 0.05 -0.03 -0.04 2.71 2.98 2k5qA12 ASP 43 HB3 0.11 -0.01 0.05 -0.04 2.70 2.81 2k5qA12 LYS 44 H 0.04 0.21 0.18 -0.55 8.42 8.30 2k5qA12 LYS 44 HA 0.02 0.08 0.34 -0.75 4.32 4.01 2k5qA12 LYS 44 HB2 0.04 -0.01 -0.10 -0.04 1.87 1.75 2k5qA12 LYS 44 HB3 0.05 0.06 0.09 -0.04 1.79 1.94 2k5qA12 LYS 44 HG2 0.02 0.03 0.20 -0.04 1.46 1.68 2k5qA12 LYS 44 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 2k5qA12 LYS 44 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 2k5qA12 LYS 44 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2k5qA12 LYS 44 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2k5qA12 LYS 44 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 2k5qA12 ASP 45 H 0.11 0.15 -0.74 -0.55 8.40 7.37 2k5qA12 ASP 45 HA 0.08 0.05 0.15 -0.75 4.63 4.16 2k5qA12 ASP 45 HB2 0.00 -0.06 -0.11 -0.04 2.71 2.50 2k5qA12 ASP 45 HB3 0.01 0.27 0.07 -0.04 2.70 3.00 2k5qA12 GLY 46 H 0.11 0.23 -0.60 -0.55 8.43 7.62 2k5qA12 GLY 46 HA2 0.09 0.18 0.85 -0.51 4.01 4.62 2k5qA12 GLY 46 HA3 0.07 0.00 0.16 -0.51 4.01 3.72 2k5qA12 LYS 47 H 0.11 0.39 0.19 -0.55 8.42 8.55 2k5qA12 LYS 47 HA 0.07 0.05 0.55 -0.75 4.32 4.23 2k5qA12 LYS 47 HB2 0.08 -0.12 0.14 -0.04 1.87 1.93 2k5qA12 LYS 47 HB3 0.03 0.06 0.04 -0.04 1.79 1.88 2k5qA12 LYS 47 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 2k5qA12 LYS 47 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.43 2k5qA12 LYS 47 HD2 0.03 0.02 0.03 -0.04 1.69 1.72 2k5qA12 LYS 47 HD3 0.04 0.01 -0.06 -0.04 1.68 1.64 2k5qA12 LYS 47 HE2 0.03 0.00 -0.03 -0.04 2.99 2.96 2k5qA12 LYS 47 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2k5qA12 GLU 48 H 0.01 0.12 0.22 -0.55 8.60 8.41 2k5qA12 GLU 48 HA -0.34 0.25 0.85 -0.75 4.29 4.30 2k5qA12 GLU 48 HB2 -0.22 -0.02 -0.00 -0.04 2.09 1.80 2k5qA12 GLU 48 HB3 -0.04 0.06 0.03 -0.04 1.99 1.99 2k5qA12 GLU 48 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.42 2k5qA12 GLU 48 HG3 -0.07 -0.03 -0.04 -0.04 2.34 2.17 2k5qA12 LYS 49 H -0.38 0.56 0.26 -0.55 8.42 8.30 2k5qA12 LYS 49 HA -0.17 0.09 0.70 -0.75 4.32 4.19 2k5qA12 LYS 49 HB2 -0.25 0.03 -0.19 -0.04 1.87 1.41 2k5qA12 LYS 49 HB3 -0.55 -0.06 -0.00 -0.04 1.79 1.13 2k5qA12 LYS 49 HG2 -0.54 -0.01 -0.07 -0.04 1.46 0.80 2k5qA12 LYS 49 HG3 -0.27 0.09 -0.22 -0.04 1.46 1.01 2k5qA12 LYS 49 HD2 -0.10 0.02 0.09 -0.04 1.69 1.65 2k5qA12 LYS 49 HD3 -0.04 0.07 0.05 -0.04 1.68 1.71 2k5qA12 LYS 49 HE2 -0.04 0.11 0.12 -0.04 2.99 3.14 2k5qA12 LYS 49 HE3 -0.11 -0.37 0.25 -0.04 2.99 2.73 2k5qA12 GLU 50 H -0.12 0.16 0.12 -0.55 8.60 8.21 2k5qA12 GLU 50 HA -0.11 0.08 0.64 -0.75 4.29 4.15 2k5qA12 GLU 50 HB2 -0.04 -0.00 0.17 -0.04 2.09 2.18 2k5qA12 GLU 50 HB3 -0.04 0.03 0.02 -0.04 1.99 1.95 2k5qA12 GLU 50 HG2 -0.04 0.02 0.02 -0.04 2.34 2.29 2k5qA12 GLU 50 HG3 -0.07 0.01 -0.01 -0.04 2.34 2.23 2k5qA12 LEU 51 H -0.07 0.64 0.49 -0.55 8.37 8.88 2k5qA12 LEU 51 HA 0.04 0.11 0.95 -0.75 4.35 4.70 2k5qA12 LEU 51 HB2 -0.02 0.02 0.07 -0.04 1.64 1.67 2k5qA12 LEU 51 HB3 0.14 -0.02 -0.08 -0.04 1.64 1.65 2k5qA12 LEU 51 HG 0.01 0.02 -0.08 -0.04 1.64 1.55 2k5qA12 LEU 51 HD13 -0.47 -0.04 -0.37 -0.04 0.93 0.01 2k5qA12 LEU 51 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 2k5qA12 GLU 52 H 0.09 0.18 0.07 -0.55 8.60 8.40 2k5qA12 GLU 52 HA -0.00 0.45 0.99 -0.75 4.29 4.98 2k5qA12 GLU 52 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.98 2k5qA12 GLU 52 HB3 -0.02 -0.00 -0.07 -0.04 1.99 1.86 2k5qA12 GLU 52 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.30 2k5qA12 GLU 52 HG3 0.04 -0.02 0.14 -0.04 2.34 2.46 2k5qA12 PHE 53 H -0.24 0.37 0.23 -0.55 8.34 8.14 2k5qA12 PHE 53 HA 0.05 0.27 0.93 -0.75 4.62 5.12 2k5qA12 PHE 53 HB2 0.04 0.10 0.08 -0.04 3.15 3.33 2k5qA12 PHE 53 HB3 0.06 -0.01 -0.13 -0.04 3.06 2.93 2k5qA12 PHE 53 HD2 -0.26 0.03 -0.26 -0.04 7.28 6.75 2k5qA12 PHE 53 HE2 -0.67 -0.01 -0.16 -0.04 7.38 6.50 2k5qA12 PHE 53 HZ -0.43 -0.03 -0.15 -0.04 7.32 6.67 2k5qA12 THR 54 H 0.24 0.26 0.19 -0.55 8.28 8.42 2k5qA12 THR 54 HA 0.06 0.44 0.97 -0.75 4.39 5.10 2k5qA12 THR 54 HB 0.08 -0.04 -0.14 -0.04 4.32 4.18 2k5qA12 THR 54 HG23 0.03 -0.01 -0.25 -0.04 1.22 0.95 2k5qA12 ALA 55 H 0.21 0.59 0.32 -0.55 8.40 8.98 2k5qA12 ALA 55 HA 0.29 0.18 0.79 -0.75 4.34 4.85 2k5qA12 ALA 55 HB3 0.17 0.02 0.03 -0.04 1.41 1.59 2k5qA12 GLN 56 H 0.25 0.18 0.17 -0.55 8.47 8.53 2k5qA12 GLN 56 HA 0.09 0.22 0.77 -0.75 4.36 4.68 2k5qA12 GLN 56 HB2 0.16 -0.01 0.11 -0.04 2.15 2.37 2k5qA12 GLN 56 HB3 0.11 0.03 0.14 -0.04 2.02 2.26 2k5qA12 GLN 56 HG2 0.09 0.01 0.03 -0.04 2.40 2.49 2k5qA12 GLN 56 HG3 0.08 0.07 0.04 -0.04 2.39 2.54 2k5qA12 GLN 56 HE21 0.10 0.08 -0.37 -0.04 6.97 6.74 2k5qA12 GLN 56 HE22 0.16 0.09 -0.22 -0.04 7.69 7.69 2k5qA12 LYS 57 H 0.29 0.07 -0.10 -0.55 8.42 8.12 2k5qA12 LYS 57 HA 0.28 0.17 0.70 -0.75 4.32 4.72 2k5qA12 LYS 57 HB2 0.12 0.03 0.10 -0.04 1.87 2.08 2k5qA12 LYS 57 HB3 0.15 0.06 -0.14 -0.04 1.79 1.82 2k5qA12 LYS 57 HG2 0.21 -0.16 -0.05 -0.04 1.46 1.41 2k5qA12 LYS 57 HG3 0.17 0.10 -0.27 -0.04 1.46 1.42 2k5qA12 LYS 57 HD2 0.12 -0.01 -0.04 -0.04 1.69 1.72 2k5qA12 LYS 57 HD3 0.17 -0.02 -0.04 -0.04 1.68 1.74 2k5qA12 LYS 57 HE2 0.11 0.16 0.00 -0.04 2.99 3.22 2k5qA12 LYS 57 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02 2k5qA12 ASN 58 H 0.02 0.14 0.10 -0.55 8.53 8.24 2k5qA12 ASN 58 HA 0.02 0.04 0.62 -0.75 4.76 4.68 2k5qA12 ASN 58 HB2 -0.04 0.02 -0.06 -0.04 2.88 2.76 2k5qA12 ASN 58 HB3 -0.16 -0.01 0.05 -0.04 2.79 2.62 2k5qA12 ASN 58 HD21 -0.07 -0.00 -0.01 -0.04 7.03 6.90 2k5qA12 ASN 58 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.71 2k5qA12 LEU 59 H 0.05 0.07 0.06 -0.55 8.37 8.01 2k5qA12 LEU 59 HA 0.02 0.21 0.78 -0.75 4.35 4.61 2k5qA12 LEU 59 HB2 -0.26 -0.11 0.16 -0.04 1.64 1.39 2k5qA12 LEU 59 HB3 -0.12 0.02 -0.03 -0.04 1.64 1.47 2k5qA12 LEU 59 HG -0.39 0.02 -0.07 -0.04 1.64 1.16 2k5qA12 LEU 59 HD13 -1.04 0.00 -0.11 -0.04 0.93 -0.26 2k5qA12 LEU 59 HD23 0.01 0.02 -0.24 -0.04 0.89 0.64 2k5qA12 ARG 60 H -0.05 0.18 0.15 -0.55 8.46 8.19 2k5qA12 ARG 60 HA 0.00 0.17 0.65 -0.75 4.34 4.40 2k5qA12 ARG 60 HB2 -0.01 -0.00 -0.14 -0.04 1.90 1.71 2k5qA12 ARG 60 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 2k5qA12 ARG 60 HG2 0.03 0.06 -0.58 -0.04 1.67 1.14 2k5qA12 ARG 60 HG3 0.04 -0.03 -0.14 -0.04 1.67 1.49 2k5qA12 ARG 60 HD2 0.02 -0.06 0.04 -0.04 3.22 3.18 2k5qA12 ARG 60 HD3 0.02 0.06 0.18 -0.04 3.22 3.43 2k5qA12 LYS 61 H -0.01 0.22 0.19 -0.55 8.42 8.26 2k5qA12 LYS 61 HA -0.03 0.37 0.60 -0.75 4.32 4.51 2k5qA12 LYS 61 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.84 2k5qA12 LYS 61 HB3 -0.03 0.06 0.10 -0.04 1.79 1.89 2k5qA12 LYS 61 HG2 -0.01 0.14 -0.01 -0.04 1.46 1.54 2k5qA12 LYS 61 HG3 -0.01 -0.13 -0.43 -0.04 1.46 0.85 2k5qA12 LYS 61 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 2k5qA12 LYS 61 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 2k5qA12 LYS 61 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2k5qA12 LYS 61 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.96 2k5qA12 GLU 62 H -0.07 0.70 0.19 -0.55 8.60 8.88 2k5qA12 GLU 62 HA -0.13 0.03 0.34 -0.75 4.29 3.78 2k5qA12 GLU 62 HB2 -0.05 -0.02 -0.05 -0.04 2.09 1.93 2k5qA12 GLU 62 HB3 -0.04 0.26 0.27 -0.04 1.99 2.44 2k5qA12 GLU 62 HG2 -0.07 -0.05 -0.14 -0.04 2.34 2.05 2k5qA12 GLU 62 HG3 -0.07 -0.01 0.06 -0.04 2.34 2.28 2k5qA12 ALA 63 H -0.07 0.30 -0.85 -0.55 8.40 7.24 2k5qA12 ALA 63 HA -0.06 0.00 0.50 -0.75 4.34 4.03 2k5qA12 ALA 63 HB3 0.03 -0.00 0.03 -0.04 1.41 1.42 2k5qA12 PHE 64 H 0.27 0.08 0.29 -0.55 8.34 8.42 2k5qA12 PHE 64 HA 0.07 0.16 0.53 -0.75 4.62 4.62 2k5qA12 PHE 64 HB2 0.09 0.17 0.03 -0.04 3.15 3.40 2k5qA12 PHE 64 HB3 0.11 -0.07 -0.08 -0.04 3.06 2.98 2k5qA12 PHE 64 HD2 0.09 -0.12 -0.15 -0.04 7.28 7.06 2k5qA12 PHE 64 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.37 2k5qA12 PHE 64 HZ 0.04 0.05 -0.02 -0.04 7.32 7.35 2k5qA12 LEU 65 H 0.23 0.43 0.27 -0.55 8.37 8.76 2k5qA12 LEU 65 HA 0.08 0.03 0.90 -0.75 4.35 4.61 2k5qA12 LEU 65 HB2 0.05 -0.01 -0.39 -0.04 1.64 1.25 2k5qA12 LEU 65 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.60 2k5qA12 LEU 65 HG 0.13 -0.03 -0.24 -0.04 1.64 1.46 2k5qA12 LEU 65 HD13 -0.08 -0.01 -0.19 -0.04 0.93 0.60 2k5qA12 LEU 65 HD23 0.09 0.01 -0.37 -0.04 0.89 0.58 2k5qA12 ARG 66 H -0.04 0.63 0.23 -0.55 8.46 8.73 2k5qA12 ARG 66 HA -0.30 0.17 0.51 -0.75 4.34 3.97 2k5qA12 ARG 66 HB2 -0.12 -0.09 0.17 -0.04 1.90 1.82 2k5qA12 ARG 66 HB3 -0.29 0.01 -0.09 -0.04 1.80 1.38 2k5qA12 ARG 66 HG2 -1.10 0.01 -0.14 -0.04 1.67 0.39 2k5qA12 ARG 66 HG3 -0.21 0.00 -0.11 -0.04 1.67 1.31 2k5qA12 ARG 66 HD2 -0.06 0.01 -0.12 -0.04 3.22 3.00 2k5qA12 ARG 66 HD3 -0.09 -0.02 -0.09 -0.04 3.22 2.97 2k5qA12 VAL 67 H 0.02 0.77 0.30 -0.55 8.24 8.78 2k5qA12 VAL 67 HA -0.00 0.08 0.79 -0.75 4.13 4.25 2k5qA12 VAL 67 HB 0.09 -0.04 0.14 -0.04 2.12 2.27 2k5qA12 VAL 67 HG13 -0.11 0.00 -0.21 -0.04 0.97 0.62 2k5qA12 VAL 67 HG23 -0.12 0.05 -0.10 -0.04 0.95 0.75 2k5qA12 TYR 68 H 0.18 0.54 0.29 -0.55 8.29 8.75 2k5qA12 TYR 68 HA 0.07 0.15 0.55 -0.75 4.56 4.57 2k5qA12 TYR 68 HB2 -0.00 -0.00 -0.09 -0.04 3.06 2.93 2k5qA12 TYR 68 HB3 0.02 -0.09 0.23 -0.04 2.98 3.11 2k5qA12 TYR 68 HD2 0.01 -0.15 -0.12 -0.04 7.15 6.85 2k5qA12 TYR 68 HE2 0.00 0.06 -0.15 -0.04 6.85 6.71 2k5qA12 HIS 69 H 0.01 0.71 0.39 -0.55 8.41 8.97 2k5qA12 HIS 69 HA -0.01 -0.03 0.54 -0.75 4.63 4.38 2k5qA12 HIS 69 HB2 0.29 -0.03 0.05 -0.04 3.26 3.54 2k5qA12 HIS 69 HB3 0.15 -0.03 0.21 -0.04 3.20 3.50 2k5qA12 HIS 69 HD2 0.08 -0.13 -0.10 -0.04 6.97 6.78 2k5qA12 HIS 69 HE1 -0.03 0.10 0.04 -0.04 7.75 7.82 2k5qA12 SER 70 H -0.22 0.06 0.19 -0.55 8.46 7.94 2k5qA12 SER 70 HA -0.22 0.11 0.53 -0.75 4.49 4.16 2k5qA12 SER 70 HB2 -0.14 0.15 0.14 -0.04 3.95 4.06 2k5qA12 SER 70 HB3 -0.07 -0.08 0.19 -0.04 3.93 3.94 2k5qA12 ASP 71 H -0.10 0.11 0.14 -0.55 8.40 8.00 2k5qA12 ASP 71 HA -0.07 0.09 0.32 -0.75 4.63 4.22 2k5qA12 ASP 71 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 2k5qA12 ASP 71 HB3 -0.04 -0.07 0.12 -0.04 2.70 2.67 2k5qA12 LYS 72 H -0.11 -0.07 -0.22 -0.55 8.42 7.47 2k5qA12 LYS 72 HA -0.01 0.25 0.93 -0.75 4.32 4.74 2k5qA12 LYS 72 HB2 -0.02 -0.13 0.15 -0.04 1.87 1.82 2k5qA12 LYS 72 HB3 -0.00 0.03 0.03 -0.04 1.79 1.81 2k5qA12 LYS 72 HG2 0.00 0.09 -0.08 -0.04 1.46 1.43 2k5qA12 LYS 72 HG3 -0.02 -0.08 -0.11 -0.04 1.46 1.21 2k5qA12 LYS 72 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2k5qA12 LYS 72 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 2k5qA12 LYS 72 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2k5qA12 LYS 72 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2k5qA12 LYS 73 H -0.06 0.07 0.10 -0.55 8.42 7.97 2k5qA12 LYS 73 HA -0.00 0.22 0.68 -0.75 4.32 4.46 2k5qA12 LYS 73 HB2 0.04 -0.09 0.20 -0.04 1.87 1.98 2k5qA12 LYS 73 HB3 0.03 0.16 -0.21 -0.04 1.79 1.73 2k5qA12 LYS 73 HG2 0.00 -0.09 -0.07 -0.04 1.46 1.27 2k5qA12 LYS 73 HG3 0.02 0.04 -0.09 -0.04 1.46 1.38 2k5qA12 LYS 73 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 2k5qA12 LYS 73 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2k5qA12 LYS 73 HE2 0.02 0.06 -0.06 -0.04 2.99 2.98 2k5qA12 LYS 73 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 2k5qA12 GLY 74 H 0.05 0.22 0.14 -0.55 8.43 8.29 2k5qA12 GLY 74 HA2 0.08 0.06 0.46 -0.51 4.01 4.10 2k5qA12 GLY 74 HA3 0.05 0.07 0.44 -0.51 4.01 4.06 2k5qA12 VAL 75 H 0.04 0.38 -0.35 -0.55 8.24 7.76 2k5qA12 VAL 75 HA 0.10 0.00 0.48 -0.75 4.13 3.96 2k5qA12 VAL 75 HB 0.22 0.23 0.19 -0.04 2.12 2.71 2k5qA12 VAL 75 HG13 0.09 0.03 -0.11 -0.04 0.97 0.94 2k5qA12 VAL 75 HG23 0.16 -0.04 -0.29 -0.04 0.95 0.74 2k5qA12 SER 76 H 0.23 0.16 0.19 -0.55 8.46 8.49 2k5qA12 SER 76 HA 0.11 0.16 0.58 -0.75 4.49 4.59 2k5qA12 SER 76 HB2 0.14 -0.04 0.07 -0.04 3.95 4.08 2k5qA12 SER 76 HB3 0.31 -0.00 0.07 -0.04 3.93 4.26 2k5qA12 ALA 77 H 0.26 0.16 0.10 -0.55 8.40 8.38 2k5qA12 ALA 77 HA -0.16 0.20 0.70 -0.75 4.34 4.33 2k5qA12 ALA 77 HB3 -0.25 0.01 -0.08 -0.04 1.41 1.05 2k5qA12 TRP 78 H -0.52 0.27 0.16 -0.55 7.97 7.33 2k5qA12 TRP 78 HA -0.12 0.20 0.69 -0.75 4.62 4.64 2k5qA12 TRP 78 HB2 -0.31 0.01 -0.14 -0.04 3.23 2.75 2k5qA12 TRP 78 HB3 -0.45 0.05 -0.03 -0.04 3.23 2.75 2k5qA12 TRP 78 HD1 -0.14 0.05 -0.39 -0.04 7.22 6.70 2k5qA12 TRP 78 HE1 0.08 0.10 -0.05 -0.04 10.20 10.30 2k5qA12 TRP 78 HE3 -0.08 -0.01 -0.40 -0.04 7.59 7.06 2k5qA12 TRP 78 HZ2 0.08 -0.03 0.01 -0.04 7.44 7.46 2k5qA12 TRP 78 HZ3 -0.02 -0.01 -0.09 -0.04 7.13 6.96 2k5qA12 TRP 78 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.13 2k5qA12 GLU 79 H 0.08 0.66 0.23 -0.55 8.60 9.02 2k5qA12 GLU 79 HA -0.01 0.18 0.92 -0.75 4.29 4.63 2k5qA12 GLU 79 HB2 -0.04 -0.05 0.05 -0.04 2.09 2.02 2k5qA12 GLU 79 HB3 -0.02 0.05 -0.00 -0.04 1.99 1.97 2k5qA12 GLU 79 HG2 -0.11 0.06 -0.08 -0.04 2.34 2.17 2k5qA12 GLU 79 HG3 -0.08 -0.07 -0.28 -0.04 2.34 1.86 2k5qA12 GLU 80 H 0.08 0.19 0.14 -0.55 8.60 8.46 2k5qA12 GLU 80 HA 0.11 0.15 0.79 -0.75 4.29 4.58 2k5qA12 GLU 80 HB2 0.19 -0.00 -0.03 -0.04 2.09 2.21 2k5qA12 GLU 80 HB3 0.10 -0.00 0.11 -0.04 1.99 2.16 2k5qA12 GLU 80 HG2 0.09 0.15 -0.03 -0.04 2.34 2.51 2k5qA12 GLU 80 HG3 0.09 -0.00 -0.11 -0.04 2.34 2.27 2k5qA12 VAL 81 H 0.11 0.63 0.17 -0.55 8.24 8.60 2k5qA12 VAL 81 HA 0.08 0.10 0.76 -0.75 4.13 4.31 2k5qA12 VAL 81 HB 0.10 0.05 -0.11 -0.04 2.12 2.11 2k5qA12 VAL 81 HG13 0.04 0.00 -0.32 -0.04 0.97 0.65 2k5qA12 VAL 81 HG23 0.10 -0.03 -0.23 -0.04 0.95 0.75 2k5qA12 LYS 82 H 0.09 0.16 0.15 -0.55 8.42 8.28 2k5qA12 LYS 82 HA 0.24 0.10 0.91 -0.75 4.32 4.82 2k5qA12 LYS 82 HB2 0.08 -0.02 0.14 -0.04 1.87 2.03 2k5qA12 LYS 82 HB3 0.11 -0.01 0.17 -0.04 1.79 2.02 2k5qA12 LYS 82 HG2 0.09 0.03 0.03 -0.04 1.46 1.56 2k5qA12 LYS 82 HG3 0.08 0.01 -0.02 -0.04 1.46 1.49 2k5qA12 LYS 82 HD2 0.06 0.02 0.04 -0.04 1.69 1.76 2k5qA12 LYS 82 HD3 0.05 0.06 0.01 -0.04 1.68 1.76 2k5qA12 LYS 82 HE2 0.05 0.03 0.02 -0.04 2.99 3.04 2k5qA12 LYS 82 HE3 0.05 -0.09 0.03 -0.04 2.99 2.93 2k5qA12 LYS 83 H 0.29 0.21 0.18 -0.55 8.42 8.55 2k5qA12 LYS 83 HA -0.08 0.10 0.37 -0.75 4.32 3.95 2k5qA12 LYS 83 HB2 -0.02 0.09 0.10 -0.04 1.87 1.99 2k5qA12 LYS 83 HB3 0.33 0.01 0.13 -0.04 1.79 2.22 2k5qA12 LYS 83 HG2 0.06 0.07 -0.32 -0.04 1.46 1.23 2k5qA12 LYS 83 HG3 0.12 0.07 -0.01 -0.04 1.46 1.60 2k5qA12 LYS 83 HD2 0.19 0.04 0.07 -0.04 1.69 1.94 2k5qA12 LYS 83 HD3 0.12 -0.32 0.07 -0.04 1.68 1.50 2k5qA12 LYS 83 HE2 0.06 0.04 -0.06 -0.04 2.99 2.98 2k5qA12 LYS 83 HE3 0.07 0.06 -0.01 -0.04 2.99 3.07 2k5qA12 ASP 84 H 0.08 -0.07 -0.39 -0.55 8.40 7.47 2k5qA12 ASP 84 HA 0.03 0.15 0.52 -0.75 4.63 4.57 2k5qA12 ASP 84 HB2 0.04 -0.06 0.00 -0.04 2.71 2.65 2k5qA12 ASP 84 HB3 0.03 0.07 0.02 -0.04 2.70 2.77 2k5qA12 GLU 85 H 0.05 0.07 -0.21 -0.55 8.60 7.97 2k5qA12 GLU 85 HA 0.03 0.09 0.45 -0.75 4.29 4.10 2k5qA12 GLU 85 HB2 0.06 0.04 0.09 -0.04 2.09 2.24 2k5qA12 GLU 85 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 2k5qA12 GLU 85 HG2 0.05 -0.15 0.11 -0.04 2.34 2.32 2k5qA12 GLU 85 HG3 0.05 -0.01 0.10 -0.04 2.34 2.44 2k5qA12 LEU 86 H 0.02 0.19 -0.19 -0.55 8.37 7.85 2k5qA12 LEU 86 HA 0.02 0.05 0.40 -0.75 4.35 4.07 2k5qA12 LEU 86 HB2 -0.09 0.03 0.02 -0.04 1.64 1.56 2k5qA12 LEU 86 HB3 -0.08 0.00 0.02 -0.04 1.64 1.54 2k5qA12 LEU 86 HG 0.02 0.12 -0.18 -0.04 1.64 1.55 2k5qA12 LEU 86 HD13 -0.20 -0.02 -0.15 -0.04 0.93 0.52 2k5qA12 LEU 86 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.90 2k5qA12 PRO 87 HA -0.01 0.14 0.46 -0.51 4.44 4.52 2k5qA12 PRO 87 HB2 -0.03 -0.14 0.03 -0.04 2.28 2.10 2k5qA12 PRO 87 HB3 -0.02 0.11 0.13 -0.04 2.02 2.21 2k5qA12 PRO 87 HG2 -0.08 -0.08 0.09 -0.04 2.03 1.92 2k5qA12 PRO 87 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 2k5qA12 PRO 87 HD2 -0.05 0.05 0.21 -0.04 3.68 3.84 2k5qA12 PRO 87 HD3 -0.00 0.21 0.19 -0.04 3.65 4.01 2k5qA12 ALA 88 H -0.01 0.20 0.17 -0.55 8.40 8.22 2k5qA12 ALA 88 HA -0.01 0.13 0.32 -0.75 4.34 4.01 2k5qA12 ALA 88 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2k5qA12 LYS 89 H -0.02 0.05 -0.39 -0.55 8.42 7.50 2k5qA12 LYS 89 HA -0.02 0.08 0.31 -0.75 4.32 3.94 2k5qA12 LYS 89 HB2 -0.05 -0.01 -0.02 -0.04 1.87 1.74 2k5qA12 LYS 89 HB3 -0.04 0.05 -0.02 -0.04 1.79 1.74 2k5qA12 LYS 89 HG2 -0.02 0.04 0.01 -0.04 1.46 1.45 2k5qA12 LYS 89 HG3 -0.02 -0.09 0.02 -0.04 1.46 1.33 2k5qA12 LYS 89 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.61 2k5qA12 LYS 89 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 2k5qA12 LYS 89 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.95 2k5qA12 LYS 89 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2k5qA12 VAL 90 H -0.07 0.42 -0.34 -0.55 8.24 7.70 2k5qA12 VAL 90 HA -0.11 0.07 0.43 -0.75 4.13 3.77 2k5qA12 VAL 90 HB -0.14 0.09 0.09 -0.04 2.12 2.11 2k5qA12 VAL 90 HG13 -0.21 -0.00 -0.08 -0.04 0.97 0.64 2k5qA12 VAL 90 HG23 -0.20 -0.01 0.03 -0.04 0.95 0.73 2k5qA12 LYS 91 H -0.07 0.24 -0.06 -0.55 8.42 7.97 2k5qA12 LYS 91 HA -0.05 0.23 0.42 -0.75 4.32 4.17 2k5qA12 LYS 91 HB2 -0.02 0.11 0.06 -0.04 1.87 1.98 2k5qA12 LYS 91 HB3 -0.06 -0.06 0.08 -0.04 1.79 1.71 2k5qA12 LYS 91 HG2 -0.03 -0.04 0.04 -0.04 1.46 1.39 2k5qA12 LYS 91 HG3 -0.01 0.04 -0.22 -0.04 1.46 1.23 2k5qA12 LYS 91 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.66 2k5qA12 LYS 91 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.55 2k5qA12 LYS 91 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2k5qA12 LYS 91 HE3 -0.00 0.07 0.03 -0.04 2.99 3.04 2k5qA12 GLU 92 H -0.03 0.35 -0.60 -0.55 8.60 7.77 2k5qA12 GLU 92 HA 0.02 0.00 0.41 -0.75 4.29 3.96 2k5qA12 GLU 92 HB2 0.01 0.01 -0.04 -0.04 2.09 2.04 2k5qA12 GLU 92 HB3 -0.01 0.16 0.00 -0.04 1.99 2.10 2k5qA12 GLU 92 HG2 0.00 0.02 -0.05 -0.04 2.34 2.26 2k5qA12 GLU 92 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 2k5qA12 LYS 93 H -0.03 0.33 -0.50 -0.55 8.42 7.66 2k5qA12 LYS 93 HA -0.02 0.14 0.86 -0.75 4.32 4.55 2k5qA12 LYS 93 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.85 2k5qA12 LYS 93 HB3 -0.05 0.09 0.19 -0.04 1.79 1.98 2k5qA12 LYS 93 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.36 2k5qA12 LYS 93 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.20 2k5qA12 LYS 93 HD2 -0.03 0.02 0.13 -0.04 1.69 1.77 2k5qA12 LYS 93 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2k5qA12 LYS 93 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 2k5qA12 LYS 93 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 2k5qA12 LEU 94 H -0.04 0.42 0.11 -0.55 8.37 8.32 2k5qA12 LEU 94 HA -0.02 0.11 0.87 -0.75 4.35 4.56 2k5qA12 LEU 94 HB2 -0.03 -0.00 0.17 -0.04 1.64 1.73 2k5qA12 LEU 94 HB3 0.01 -0.02 0.04 -0.04 1.64 1.64 2k5qA12 LEU 94 HG -0.06 0.05 -0.04 -0.04 1.64 1.54 2k5qA12 LEU 94 HD13 -0.06 -0.03 -0.03 -0.04 0.93 0.76 2k5qA12 LEU 94 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.81 2k5qA12 GLY 95 H -0.00 0.17 0.05 -0.55 8.43 8.11 2k5qA12 GLY 95 HA2 0.01 -0.01 0.25 -0.51 4.01 3.75 2k5qA12 GLY 95 HA3 0.02 0.08 0.53 -0.51 4.01 4.13 2k5qA12 VAL 96 H 0.00 0.04 0.01 -0.55 8.24 7.74 2k5qA12 VAL 96 HA -0.01 0.09 0.58 -0.75 4.13 4.04 2k5qA12 VAL 96 HB 0.04 -0.01 0.00 -0.04 2.12 2.12 2k5qA12 VAL 96 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.91 2k5qA12 VAL 96 HG23 0.01 -0.03 0.09 -0.04 0.95 0.99 2k5qA12 LYS 97 H -0.08 0.17 0.22 -0.55 8.42 8.18 2k5qA12 LYS 97 HA -0.03 0.21 0.85 -0.75 4.32 4.59 2k5qA12 LYS 97 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.80 2k5qA12 LYS 97 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.73 2k5qA12 LYS 97 HG2 -0.01 0.01 -0.15 -0.04 1.46 1.27 2k5qA12 LYS 97 HG3 -0.02 0.26 -0.17 -0.04 1.46 1.49 2k5qA12 LYS 97 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2k5qA12 LYS 97 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2k5qA12 LYS 97 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2k5qA12 LYS 97 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2k5qA12 LEU 98 H -0.04 0.18 0.11 -0.55 8.37 8.08 2k5qA12 LEU 98 HA -0.05 0.12 0.44 -0.75 4.35 4.11 2k5qA12 LEU 98 HB2 0.00 0.04 0.19 -0.04 1.64 1.84 2k5qA12 LEU 98 HB3 -0.01 0.01 0.13 -0.04 1.64 1.74 2k5qA12 LEU 98 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2k5qA12 LEU 98 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2k5qA12 LEU 98 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 2k5qA12 GLU 99 H -0.23 0.36 -0.98 -0.55 8.60 7.21 2k5qA12 GLU 99 HA -0.03 0.10 0.18 -0.75 4.29 3.79 2k5qA12 GLU 99 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 2k5qA12 GLU 99 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.82 2k5qA12 GLU 99 HG2 -0.22 0.03 -0.03 -0.04 2.34 2.08 2k5qA12 GLU 99 HG3 -0.19 0.03 -0.18 -0.04 2.34 1.95 2k5qA12 HIS 100 H -0.25 0.08 -0.53 -0.55 8.41 7.15 2k5qA12 HIS 100 HA 0.04 0.02 0.51 -0.75 4.63 4.44 2k5qA12 HIS 100 HB2 0.00 0.00 0.09 -0.04 3.26 3.32 2k5qA12 HIS 100 HB3 0.01 0.03 0.00 -0.04 3.20 3.20 2k5qA12 HIS 100 HD2 0.01 0.00 -0.03 -0.04 6.97 6.92 2k5qA12 HIS 100 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.69 2k5qA12 HIS 101 H 0.17 0.13 0.27 -0.55 8.41 8.44 2k5qA12 HIS 101 HA 0.01 0.18 0.81 -0.75 4.63 4.88 2k5qA12 HIS 101 HB2 -0.02 0.08 -0.03 -0.04 3.26 3.26 2k5qA12 HIS 101 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.14 2k5qA12 HIS 101 HD2 -0.03 0.01 -0.00 -0.04 6.97 6.90 2k5qA12 HIS 101 HE1 -0.63 -0.04 -0.05 -0.04 7.75 6.99 2k5qA12 HIS 102 H -0.84 0.23 0.20 -0.55 8.41 7.45 2k5qA12 HIS 102 HA -0.08 0.13 0.78 -0.75 4.63 4.70 2k5qA12 HIS 102 HB2 -0.08 0.05 -0.22 -0.04 3.26 2.97 2k5qA12 HIS 102 HB3 -0.17 -0.02 -0.02 -0.04 3.20 2.95 2k5qA12 HIS 102 HD2 -0.03 -0.05 -0.18 -0.04 6.97 6.66 2k5qA12 HIS 102 HE1 0.04 -0.04 0.00 -0.04 7.75 7.70 2k5qA12 HIS 103 H -0.62 0.21 0.17 -0.55 8.41 7.62 2k5qA12 HIS 103 HA -0.08 0.13 0.89 -0.75 4.63 4.81 2k5qA12 HIS 103 HB2 -0.11 0.00 0.08 -0.04 3.26 3.19 2k5qA12 HIS 103 HB3 -0.04 -0.01 0.04 -0.04 3.20 3.15 2k5qA12 HIS 103 HD2 0.12 -0.00 0.02 -0.04 6.97 7.07 2k5qA12 HIS 103 HE1 0.02 0.01 -0.08 -0.04 7.75 7.65 2k5qA12 HIS 104 H 0.08 0.08 0.10 -0.55 8.41 8.13 2k5qA12 HIS 104 HA -0.01 0.01 0.32 -0.75 4.63 4.19 2k5qA12 HIS 104 HB2 -0.07 -0.05 -0.15 -0.04 3.26 2.95 2k5qA12 HIS 104 HB3 -0.14 0.27 -0.03 -0.04 3.20 3.25 2k5qA12 HIS 104 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.92 2k5qA12 HIS 104 HE1 -0.57 0.02 0.02 -0.04 7.75 7.17 2k5qA12 HIS 105 H -1.09 0.10 0.05 -0.55 8.41 6.92 2k5qA12 HIS 105 HA 0.03 0.20 0.53 -0.75 4.63 4.63 2k5qA12 HIS 105 HB2 -0.08 0.04 0.07 -0.04 3.26 3.25 2k5qA12 HIS 105 HB3 -0.16 -0.00 0.05 -0.04 3.20 3.04 2k5qA12 HIS 105 HD2 -0.34 -0.01 0.04 -0.04 6.97 6.62 2k5qA12 HIS 105 HE1 0.06 0.01 0.01 -0.04 7.75 7.79