============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 21 1.000 3.510 -8.152 15.397 -99.200 -91.000 PHE 27 1.000 1.747 -2.807 15.468 -99.200 -91.000 HIS 40 0.900 0.325 0.145 -2.813 -99.200 -91.000 HIS 43 0.900 -6.162 3.413 -3.368 -99.200 -91.000 PHE 58 1.000 -8.708 -0.203 9.729 -99.200 -91.000 TRP 59 1.040 -5.360 -2.590 12.422 -99.200 -91.000 TRP6 59 1.020 -4.310 -0.657 11.572 -99.200 -91.000 HIS 73 0.900 -5.110 -17.721 5.463 -99.200 -91.000 PHE 96 1.000 7.061 6.604 12.569 -99.200 -91.000 TYR 100 0.840 12.350 5.101 14.138 -99.200 -91.000 PHE 126 1.000 2.099 -5.028 -5.308 -99.200 -91.000 PHE 131 1.000 0.897 4.560 -22.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8yA4 GLY 1 HA2 0.01 -0.06 0.14 -0.51 4.01 3.58 2k8yA4 GLY 1 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2k8yA4 ALA 2 H 0.01 0.10 0.02 -0.55 8.40 7.98 2k8yA4 ALA 2 HA 0.00 0.15 0.64 -0.75 4.34 4.38 2k8yA4 ALA 2 HB3 -0.00 0.04 0.03 -0.04 1.41 1.44 2k8yA4 MET 3 H 0.00 0.11 0.08 -0.55 8.47 8.12 2k8yA4 MET 3 HA 0.00 0.13 0.44 -0.75 4.52 4.34 2k8yA4 MET 3 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.11 2k8yA4 MET 3 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 2k8yA4 MET 3 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.62 2k8yA4 MET 3 HG3 0.00 0.06 0.04 -0.04 2.56 2.62 2k8yA4 MET 3 HE3 -0.00 0.01 0.01 -0.04 2.10 2.08 2k8yA4 ASP 4 H -0.00 0.03 -0.23 -0.55 8.40 7.65 2k8yA4 ASP 4 HA 0.01 0.18 0.66 -0.75 4.63 4.72 2k8yA4 ASP 4 HB2 -0.01 -0.06 0.13 -0.04 2.71 2.72 2k8yA4 ASP 4 HB3 -0.01 0.16 0.10 -0.04 2.70 2.90 2k8yA4 PRO 5 HA 0.01 -0.09 0.50 -0.51 4.44 4.35 2k8yA4 PRO 5 HB2 0.02 0.00 -0.02 -0.04 2.28 2.24 2k8yA4 PRO 5 HB3 0.01 0.14 0.05 -0.04 2.02 2.18 2k8yA4 PRO 5 HG2 0.02 -0.07 0.04 -0.04 2.03 1.98 2k8yA4 PRO 5 HG3 0.02 0.09 0.00 -0.04 2.03 2.10 2k8yA4 PRO 5 HD2 0.02 -0.00 0.10 -0.04 3.68 3.75 2k8yA4 PRO 5 HD3 0.01 0.33 -0.24 -0.04 3.65 3.72 2k8yA4 MET 6 H 0.02 0.08 -0.07 -0.55 8.47 7.96 2k8yA4 MET 6 HA 0.06 0.26 0.84 -0.75 4.52 4.93 2k8yA4 MET 6 HB2 0.05 -0.08 -0.07 -0.04 2.15 2.00 2k8yA4 MET 6 HB3 0.10 0.03 0.01 -0.04 2.03 2.13 2k8yA4 MET 6 HG2 0.08 -0.02 -0.09 -0.04 2.63 2.56 2k8yA4 MET 6 HG3 0.07 0.09 -0.19 -0.04 2.56 2.50 2k8yA4 MET 6 HE3 0.03 0.01 -0.11 -0.04 2.10 1.98 2k8yA4 ILE 7 H 0.04 0.65 0.18 -0.55 8.25 8.57 2k8yA4 ILE 7 HA -0.08 0.12 0.70 -0.75 4.18 4.17 2k8yA4 ILE 7 HB -0.06 -0.03 0.03 -0.04 1.89 1.78 2k8yA4 ILE 7 HG12 -0.07 0.05 -0.21 -0.04 1.49 1.22 2k8yA4 ILE 7 HG13 -0.01 0.12 -0.26 -0.04 1.21 1.02 2k8yA4 ILE 7 HG23 -0.49 -0.01 -0.19 -0.04 0.93 0.19 2k8yA4 ILE 7 HD13 -0.02 -0.03 -0.37 -0.04 0.88 0.42 2k8yA4 ILE 8 H -0.06 0.24 0.10 -0.55 8.25 7.99 2k8yA4 ILE 8 HA 0.00 0.45 0.98 -0.75 4.18 4.86 2k8yA4 ILE 8 HB 0.01 -0.10 0.18 -0.04 1.89 1.93 2k8yA4 ILE 8 HG12 0.02 0.01 -0.26 -0.04 1.49 1.22 2k8yA4 ILE 8 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.18 2k8yA4 ILE 8 HG23 0.04 0.01 -0.14 -0.04 0.93 0.80 2k8yA4 ILE 8 HD13 0.06 0.04 -0.24 -0.04 0.88 0.70 2k8yA4 ARG 9 H 0.01 0.52 0.24 -0.55 8.46 8.68 2k8yA4 ARG 9 HA -0.04 0.12 0.87 -0.75 4.34 4.54 2k8yA4 ARG 9 HB2 0.03 0.02 -0.05 -0.04 1.90 1.86 2k8yA4 ARG 9 HB3 -0.01 -0.01 -0.07 -0.04 1.80 1.66 2k8yA4 ARG 9 HG2 -0.54 -0.03 -0.47 -0.04 1.67 0.60 2k8yA4 ARG 9 HG3 -0.88 0.01 -0.16 -0.04 1.67 0.60 2k8yA4 ARG 9 HD2 -0.15 0.28 -0.11 -0.04 3.22 3.19 2k8yA4 ARG 9 HD3 -0.29 -0.01 -0.12 -0.04 3.22 2.76 2k8yA4 GLY 10 H 0.02 0.15 0.12 -0.55 8.43 8.18 2k8yA4 GLY 10 HA2 0.06 0.26 0.90 -0.51 4.01 4.73 2k8yA4 GLY 10 HA3 0.04 -0.00 0.36 -0.51 4.01 3.90 2k8yA4 ILE 11 H 0.08 0.72 0.36 -0.55 8.25 8.86 2k8yA4 ILE 11 HA 0.10 0.16 1.03 -0.75 4.18 4.72 2k8yA4 ILE 11 HB 0.19 -0.05 -0.24 -0.04 1.89 1.75 2k8yA4 ILE 11 HG12 0.09 -0.00 -0.48 -0.04 1.49 1.05 2k8yA4 ILE 11 HG13 0.17 0.06 -0.33 -0.04 1.21 1.07 2k8yA4 ILE 11 HG23 0.12 0.00 -0.05 -0.04 0.93 0.96 2k8yA4 ILE 11 HD13 0.19 -0.01 -0.38 -0.04 0.88 0.63 2k8yA4 ARG 12 H 0.06 0.49 0.31 -0.55 8.46 8.77 2k8yA4 ARG 12 HA 0.04 0.04 0.73 -0.75 4.34 4.39 2k8yA4 ARG 12 HB2 0.02 0.02 0.04 -0.04 1.90 1.94 2k8yA4 ARG 12 HB3 0.03 -0.05 0.07 -0.04 1.80 1.81 2k8yA4 ARG 12 HG2 0.04 0.16 0.03 -0.04 1.67 1.87 2k8yA4 ARG 12 HG3 0.03 -0.04 0.02 -0.04 1.67 1.64 2k8yA4 ARG 12 HD2 0.03 0.02 -0.06 -0.04 3.22 3.16 2k8yA4 ARG 12 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 2k8yA4 GLY 13 H 0.02 0.09 -0.09 -0.55 8.43 7.90 2k8yA4 GLY 13 HA2 0.01 -0.03 0.32 -0.51 4.01 3.79 2k8yA4 GLY 13 HA3 0.01 0.08 0.36 -0.51 4.01 3.94 2k8yA4 ALA 14 H 0.02 0.31 -0.23 -0.55 8.40 7.96 2k8yA4 ALA 14 HA -0.02 0.41 0.14 -0.75 4.34 4.12 2k8yA4 ALA 14 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.26 2k8yA4 ARG 15 H -0.04 0.78 0.29 -0.55 8.46 8.93 2k8yA4 ARG 15 HA -0.00 -0.10 0.58 -0.75 4.34 4.07 2k8yA4 ARG 15 HB2 -0.04 0.22 0.34 -0.04 1.90 2.38 2k8yA4 ARG 15 HB3 -0.01 -0.09 0.05 -0.04 1.80 1.70 2k8yA4 ARG 15 HG2 -0.02 -0.07 0.08 -0.04 1.67 1.62 2k8yA4 ARG 15 HG3 -0.01 -0.11 0.05 -0.04 1.67 1.55 2k8yA4 ARG 15 HD2 -0.03 0.28 0.36 -0.04 3.22 3.78 2k8yA4 ARG 15 HD3 -0.05 0.11 0.25 -0.04 3.22 3.50 2k8yA4 ILE 16 H 0.02 0.12 0.12 -0.55 8.25 7.96 2k8yA4 ILE 16 HA 0.00 0.06 0.50 -0.75 4.18 3.99 2k8yA4 ILE 16 HB 0.07 -0.07 0.03 -0.04 1.89 1.87 2k8yA4 ILE 16 HG12 0.04 0.12 -0.36 -0.04 1.49 1.25 2k8yA4 ILE 16 HG13 0.07 -0.06 -0.36 -0.04 1.21 0.82 2k8yA4 ILE 16 HG23 0.17 0.01 -0.20 -0.04 0.93 0.86 2k8yA4 ILE 16 HD13 0.04 -0.00 -0.23 -0.04 0.88 0.65 2k8yA4 ASN 17 H -0.02 0.29 0.23 -0.55 8.53 8.47 2k8yA4 ASN 17 HA 0.05 0.18 0.77 -0.75 4.76 5.01 2k8yA4 ASN 17 HB2 0.00 -0.06 0.12 -0.04 2.88 2.91 2k8yA4 ASN 17 HB3 -0.01 0.17 0.01 -0.04 2.79 2.92 2k8yA4 ASN 17 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.94 2k8yA4 ASN 17 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 2k8yA4 ASN 18 H 0.08 0.22 0.14 -0.55 8.53 8.42 2k8yA4 ASN 18 HA 0.45 0.13 0.34 -0.75 4.76 4.93 2k8yA4 ASN 18 HB2 0.13 0.03 0.10 -0.04 2.88 3.10 2k8yA4 ASN 18 HB3 0.10 0.05 0.10 -0.04 2.79 3.00 2k8yA4 ASN 18 HD21 0.05 0.01 0.09 -0.04 7.03 7.13 2k8yA4 ASN 18 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2k8yA4 GLU 19 H 0.03 0.07 -0.46 -0.55 8.60 7.68 2k8yA4 GLU 19 HA 0.03 0.10 0.30 -0.75 4.29 3.97 2k8yA4 GLU 19 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 2k8yA4 GLU 19 HB3 -0.05 0.05 0.02 -0.04 1.99 1.97 2k8yA4 GLU 19 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.29 2k8yA4 GLU 19 HG3 -0.06 0.00 -0.17 -0.04 2.34 2.07 2k8yA4 ILE 20 H -0.15 0.24 -0.19 -0.55 8.25 7.61 2k8yA4 ILE 20 HA -0.31 0.06 0.36 -0.75 4.18 3.54 2k8yA4 ILE 20 HB -0.73 -0.02 0.01 -0.04 1.89 1.11 2k8yA4 ILE 20 HG12 -0.52 0.28 0.03 -0.04 1.49 1.24 2k8yA4 ILE 20 HG13 -1.31 -0.01 -0.25 -0.04 1.21 -0.41 2k8yA4 ILE 20 HG23 -0.26 0.01 -0.00 -0.04 0.93 0.63 2k8yA4 ILE 20 HD13 -0.28 -0.02 -0.08 -0.04 0.88 0.46 2k8yA4 PHE 21 H 0.01 0.29 -0.61 -0.55 8.34 7.48 2k8yA4 PHE 21 HA 0.35 0.11 0.49 -0.75 4.62 4.81 2k8yA4 PHE 21 HB2 0.06 0.17 0.06 -0.04 3.15 3.40 2k8yA4 PHE 21 HB3 0.07 -0.02 0.07 -0.04 3.06 3.14 2k8yA4 PHE 21 HD2 0.03 0.04 -0.00 -0.04 7.28 7.30 2k8yA4 PHE 21 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 2k8yA4 PHE 21 HZ 0.05 0.00 -0.10 -0.04 7.32 7.23 2k8yA4 ASN 22 H 0.07 0.42 -0.22 -0.55 8.53 8.25 2k8yA4 ASN 22 HA 0.09 0.08 0.30 -0.75 4.76 4.47 2k8yA4 ASN 22 HB2 0.02 0.17 0.14 -0.04 2.88 3.16 2k8yA4 ASN 22 HB3 0.03 -0.02 0.07 -0.04 2.79 2.83 2k8yA4 ASN 22 HD21 0.02 0.00 0.05 -0.04 7.03 7.06 2k8yA4 ASN 22 HD22 0.04 -0.04 -0.08 -0.04 7.74 7.62 2k8yA4 LEU 23 H 0.00 0.18 -0.40 -0.55 8.37 7.61 2k8yA4 LEU 23 HA 0.00 0.15 0.49 -0.75 4.35 4.24 2k8yA4 LEU 23 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 2k8yA4 LEU 23 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 2k8yA4 LEU 23 HG -0.16 0.08 -0.03 -0.04 1.64 1.49 2k8yA4 LEU 23 HD13 -0.23 -0.00 -0.09 -0.04 0.93 0.57 2k8yA4 LEU 23 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.54 2k8yA4 GLY 24 H 0.11 0.27 -0.47 -0.55 8.43 7.78 2k8yA4 GLY 24 HA2 0.12 0.08 0.28 -0.51 4.01 3.98 2k8yA4 GLY 24 HA3 0.08 0.04 0.25 -0.51 4.01 3.86 2k8yA4 LEU 25 H 0.09 -0.03 -0.70 -0.55 8.37 7.18 2k8yA4 LEU 25 HA 0.10 0.08 0.34 -0.75 4.35 4.11 2k8yA4 LEU 25 HB2 0.01 0.01 -0.07 -0.04 1.64 1.54 2k8yA4 LEU 25 HB3 0.07 -0.11 0.03 -0.04 1.64 1.58 2k8yA4 LEU 25 HG 0.01 0.22 -0.03 -0.04 1.64 1.79 2k8yA4 LEU 25 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.81 2k8yA4 LEU 25 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 2k8yA4 LYS 26 H 0.14 0.08 0.11 -0.55 8.42 8.20 2k8yA4 LYS 26 HA 0.09 0.17 0.59 -0.75 4.32 4.41 2k8yA4 LYS 26 HB2 0.26 -0.09 0.24 -0.04 1.87 2.24 2k8yA4 LYS 26 HB3 0.63 -0.01 0.10 -0.04 1.79 2.46 2k8yA4 LYS 26 HG2 0.32 0.01 0.05 -0.04 1.46 1.80 2k8yA4 LYS 26 HG3 0.64 0.04 0.03 -0.04 1.46 2.13 2k8yA4 LYS 26 HD2 0.21 0.04 -0.04 -0.04 1.69 1.86 2k8yA4 LYS 26 HD3 0.17 -0.05 0.07 -0.04 1.68 1.83 2k8yA4 LYS 26 HE2 0.14 -0.01 0.02 -0.04 2.99 3.10 2k8yA4 LYS 26 HE3 0.23 0.02 0.01 -0.04 2.99 3.20 2k8yA4 PHE 27 H -0.67 0.50 0.28 -0.55 8.34 7.89 2k8yA4 PHE 27 HA -0.39 0.07 0.46 -0.75 4.62 4.01 2k8yA4 PHE 27 HB2 -0.16 0.17 0.17 -0.04 3.15 3.29 2k8yA4 PHE 27 HB3 -0.16 -0.09 -0.21 -0.04 3.06 2.56 2k8yA4 PHE 27 HD2 -0.20 0.07 -0.24 -0.04 7.28 6.87 2k8yA4 PHE 27 HE2 -0.30 -0.04 -0.12 -0.04 7.38 6.88 2k8yA4 PHE 27 HZ -0.57 -0.10 -0.40 -0.04 7.32 6.21 2k8yA4 GLN 28 H -0.20 0.49 0.25 -0.55 8.47 8.46 2k8yA4 GLN 28 HA -0.59 0.11 0.28 -0.75 4.36 3.40 2k8yA4 GLN 28 HB2 -0.06 -0.03 -0.10 -0.04 2.15 1.92 2k8yA4 GLN 28 HB3 0.06 -0.02 -0.06 -0.04 2.02 1.97 2k8yA4 GLN 28 HG2 -0.12 0.02 0.11 -0.04 2.40 2.37 2k8yA4 GLN 28 HG3 0.15 0.05 0.03 -0.04 2.39 2.59 2k8yA4 GLN 28 HE21 0.05 -0.05 -0.16 -0.04 6.97 6.77 2k8yA4 GLN 28 HE22 0.04 0.14 -0.20 -0.04 7.69 7.63 2k8yA4 ILE 29 H -0.02 0.23 0.12 -0.55 8.25 8.03 2k8yA4 ILE 29 HA 0.08 0.17 0.84 -0.75 4.18 4.52 2k8yA4 ILE 29 HB 0.12 -0.04 0.05 -0.04 1.89 1.97 2k8yA4 ILE 29 HG12 0.17 0.06 -0.08 -0.04 1.49 1.59 2k8yA4 ILE 29 HG13 0.24 -0.07 -0.36 -0.04 1.21 0.98 2k8yA4 ILE 29 HG23 0.08 0.03 -0.14 -0.04 0.93 0.87 2k8yA4 ILE 29 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 2k8yA4 LEU 30 H 0.08 0.49 0.21 -0.55 8.37 8.60 2k8yA4 LEU 30 HA 0.07 0.13 0.64 -0.75 4.35 4.43 2k8yA4 LEU 30 HB2 0.08 0.35 0.19 -0.04 1.64 2.22 2k8yA4 LEU 30 HB3 0.07 -0.11 -0.08 -0.04 1.64 1.48 2k8yA4 LEU 30 HG 0.09 0.16 -0.26 -0.04 1.64 1.60 2k8yA4 LEU 30 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.89 2k8yA4 LEU 30 HD23 0.07 0.01 -0.15 -0.04 0.89 0.78 2k8yA4 ASN 31 H 0.07 0.66 0.08 -0.55 8.53 8.80 2k8yA4 ASN 31 HA 0.05 0.03 0.57 -0.75 4.76 4.65 2k8yA4 ASN 31 HB2 0.04 0.43 0.00 -0.04 2.88 3.31 2k8yA4 ASN 31 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 2k8yA4 ASN 31 HD21 0.01 0.20 -0.01 -0.04 7.03 7.19 2k8yA4 ASN 31 HD22 0.00 -0.07 0.01 -0.04 7.74 7.64 2k8yA4 ALA 32 H 0.04 0.41 0.11 -0.55 8.40 8.41 2k8yA4 ALA 32 HA 0.06 0.11 0.30 -0.75 4.34 4.06 2k8yA4 ALA 32 HB3 0.04 0.02 -0.26 -0.04 1.41 1.17 2k8yA4 ASP 33 H 0.02 0.19 -0.05 -0.55 8.40 8.01 2k8yA4 ASP 33 HA 0.00 -0.01 0.32 -0.75 4.63 4.19 2k8yA4 ASP 33 HB2 -0.01 0.09 0.02 -0.04 2.71 2.76 2k8yA4 ASP 33 HB3 -0.03 0.05 0.06 -0.04 2.70 2.73 2k8yA4 VAL 34 H 0.03 0.12 -0.94 -0.55 8.24 6.90 2k8yA4 VAL 34 HA -0.12 0.15 0.68 -0.75 4.13 4.09 2k8yA4 VAL 34 HB -0.08 0.05 0.04 -0.04 2.12 2.09 2k8yA4 VAL 34 HG13 -0.15 0.01 -0.15 -0.04 0.97 0.65 2k8yA4 VAL 34 HG23 0.12 -0.00 -0.13 -0.04 0.95 0.89 2k8yA4 VAL 35 H 0.08 0.47 -0.21 -0.55 8.24 8.02 2k8yA4 VAL 35 HA 0.24 0.06 0.15 -0.75 4.13 3.83 2k8yA4 VAL 35 HB 0.09 0.03 0.02 -0.04 2.12 2.22 2k8yA4 VAL 35 HG13 0.06 0.01 -0.36 -0.04 0.97 0.65 2k8yA4 VAL 35 HG23 0.11 -0.02 -0.27 -0.04 0.95 0.73 2k8yA4 ALA 36 H 0.07 0.09 -0.48 -0.55 8.40 7.53 2k8yA4 ALA 36 HA 0.02 -0.04 0.23 -0.75 4.34 3.79 2k8yA4 ALA 36 HB3 -0.10 0.02 0.09 -0.04 1.41 1.38 2k8yA4 THR 37 H 0.11 0.29 0.27 -0.55 8.28 8.41 2k8yA4 THR 37 HA 0.05 0.73 0.88 -0.75 4.39 5.30 2k8yA4 THR 37 HB 0.04 -0.22 0.17 -0.04 4.32 4.27 2k8yA4 THR 37 HG23 0.02 0.03 -0.08 -0.04 1.22 1.15 2k8yA4 LYS 38 H 0.04 0.31 0.15 -0.55 8.42 8.37 2k8yA4 LYS 38 HA 0.05 0.09 0.58 -0.75 4.32 4.28 2k8yA4 LYS 38 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2k8yA4 LYS 38 HB3 0.01 0.03 0.12 -0.04 1.79 1.90 2k8yA4 LYS 38 HG2 0.00 0.11 0.05 -0.04 1.46 1.58 2k8yA4 LYS 38 HG3 0.02 -0.03 0.11 -0.04 1.46 1.52 2k8yA4 LYS 38 HD2 -0.03 0.09 0.13 -0.04 1.69 1.83 2k8yA4 LYS 38 HD3 -0.02 -0.07 0.08 -0.04 1.68 1.64 2k8yA4 LYS 38 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 2k8yA4 LYS 38 HE3 -0.01 0.00 0.04 -0.04 2.99 2.99 2k8yA4 LYS 39 H 0.04 0.12 -0.08 -0.55 8.42 7.95 2k8yA4 LYS 39 HA 0.04 0.11 0.32 -0.75 4.32 4.04 2k8yA4 LYS 39 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 2k8yA4 LYS 39 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 2k8yA4 LYS 39 HG2 -0.00 0.00 -0.04 -0.04 1.46 1.38 2k8yA4 LYS 39 HG3 0.00 0.04 -0.16 -0.04 1.46 1.30 2k8yA4 LYS 39 HD2 0.03 -0.03 0.08 -0.04 1.69 1.73 2k8yA4 LYS 39 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2k8yA4 LYS 39 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k8yA4 LYS 39 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2k8yA4 HIS 40 H 0.14 0.03 -0.49 -0.55 8.41 7.55 2k8yA4 HIS 40 HA 0.06 0.07 0.40 -0.75 4.63 4.40 2k8yA4 HIS 40 HB2 0.04 -0.17 0.17 -0.04 3.26 3.26 2k8yA4 HIS 40 HB3 0.05 0.47 0.33 -0.04 3.20 4.01 2k8yA4 HIS 40 HD2 0.02 -0.08 -0.12 -0.04 6.97 6.74 2k8yA4 HIS 40 HE1 0.11 0.09 -0.03 -0.04 7.75 7.88 2k8yA4 VAL 41 H 0.06 0.34 -0.07 -0.55 8.24 8.02 2k8yA4 VAL 41 HA -0.23 0.12 0.44 -0.75 4.13 3.71 2k8yA4 VAL 41 HB 0.02 0.00 0.08 -0.04 2.12 2.18 2k8yA4 VAL 41 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2k8yA4 VAL 41 HG23 0.07 0.07 0.01 -0.04 0.95 1.06 2k8yA4 LEU 42 H 0.02 0.61 -0.02 -0.55 8.37 8.43 2k8yA4 LEU 42 HA 0.01 -0.00 0.44 -0.75 4.35 4.04 2k8yA4 LEU 42 HB2 0.03 -0.07 0.06 -0.04 1.64 1.62 2k8yA4 LEU 42 HB3 0.03 -0.00 0.03 -0.04 1.64 1.65 2k8yA4 LEU 42 HG 0.04 0.05 0.08 -0.04 1.64 1.76 2k8yA4 LEU 42 HD13 0.04 0.03 -0.14 -0.04 0.93 0.82 2k8yA4 LEU 42 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 2k8yA4 HIS 43 H 0.09 0.37 -0.39 -0.55 8.41 7.93 2k8yA4 HIS 43 HA -0.02 0.02 0.54 -0.75 4.63 4.42 2k8yA4 HIS 43 HB2 -0.00 0.00 0.13 -0.04 3.26 3.35 2k8yA4 HIS 43 HB3 -0.03 0.23 0.19 -0.04 3.20 3.55 2k8yA4 HIS 43 HD2 -0.01 -0.04 0.03 -0.04 6.97 6.90 2k8yA4 HIS 43 HE1 -0.01 0.20 -0.01 -0.04 7.75 7.89 2k8yA4 ALA 44 H -0.10 0.29 -0.32 -0.55 8.40 7.72 2k8yA4 ALA 44 HA -0.28 0.08 0.34 -0.75 4.34 3.73 2k8yA4 ALA 44 HB3 -0.20 0.06 0.13 -0.04 1.41 1.36 2k8yA4 ILE 45 H -0.09 0.52 -0.07 -0.55 8.25 8.06 2k8yA4 ILE 45 HA -0.20 0.01 0.39 -0.75 4.18 3.63 2k8yA4 ILE 45 HB -0.01 0.08 0.06 -0.04 1.89 1.98 2k8yA4 ILE 45 HG12 -0.06 -0.07 -0.07 -0.04 1.49 1.25 2k8yA4 ILE 45 HG13 -0.05 0.33 0.05 -0.04 1.21 1.50 2k8yA4 ILE 45 HG23 -0.02 -0.01 -0.15 -0.04 0.93 0.70 2k8yA4 ILE 45 HD13 0.08 -0.04 -0.17 -0.04 0.88 0.71 2k8yA4 ASN 46 H -0.04 0.52 -0.19 -0.55 8.53 8.27 2k8yA4 ASN 46 HA -0.01 0.01 0.42 -0.75 4.76 4.43 2k8yA4 ASN 46 HB2 0.01 0.10 0.17 -0.04 2.88 3.12 2k8yA4 ASN 46 HB3 -0.04 0.15 0.16 -0.04 2.79 3.02 2k8yA4 ASN 46 HD21 0.04 0.00 0.00 -0.04 7.03 7.04 2k8yA4 ASN 46 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 2k8yA4 GLN 47 H -0.15 0.47 -0.31 -0.55 8.47 7.93 2k8yA4 GLN 47 HA -0.08 -0.00 0.41 -0.75 4.36 3.93 2k8yA4 GLN 47 HB2 -0.23 0.12 0.12 -0.04 2.15 2.13 2k8yA4 GLN 47 HB3 -0.14 -0.04 0.01 -0.04 2.02 1.81 2k8yA4 GLN 47 HG2 -0.47 0.22 0.07 -0.04 2.40 2.19 2k8yA4 GLN 47 HG3 -0.38 -0.01 -0.02 -0.04 2.39 1.94 2k8yA4 GLN 47 HE21 -0.06 -0.04 -0.15 -0.04 6.97 6.68 2k8yA4 GLN 47 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 2k8yA4 ALA 48 H -0.08 0.30 -0.34 -0.55 8.40 7.74 2k8yA4 ALA 48 HA -0.02 0.21 0.62 -0.75 4.34 4.39 2k8yA4 ALA 48 HB3 -0.12 -0.03 0.05 -0.04 1.41 1.27 2k8yA4 LYS 49 H 0.03 0.29 -0.32 -0.55 8.42 7.88 2k8yA4 LYS 49 HA -0.09 0.02 0.56 -0.75 4.32 4.06 2k8yA4 LYS 49 HB2 -0.01 0.10 0.16 -0.04 1.87 2.09 2k8yA4 LYS 49 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 2k8yA4 LYS 49 HG2 -0.22 -0.07 -0.03 -0.04 1.46 1.10 2k8yA4 LYS 49 HG3 0.20 0.20 -0.07 -0.04 1.46 1.74 2k8yA4 LYS 49 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 2k8yA4 LYS 49 HD3 -0.05 -0.00 -0.04 -0.04 1.68 1.55 2k8yA4 LYS 49 HE2 -0.04 -0.03 -0.07 -0.04 2.99 2.81 2k8yA4 LYS 49 HE3 0.16 -0.06 -0.14 -0.04 2.99 2.92 2k8yA4 THR 50 H -0.03 0.29 -0.09 -0.55 8.28 7.90 2k8yA4 THR 50 HA -0.04 0.11 0.76 -0.75 4.39 4.47 2k8yA4 THR 50 HB -0.02 -0.03 0.02 -0.04 4.32 4.24 2k8yA4 THR 50 HG23 -0.03 0.06 0.01 -0.04 1.22 1.22 2k8yA4 LYS 51 H -0.03 0.31 0.00 -0.55 8.42 8.15 2k8yA4 LYS 51 HA -0.02 0.11 0.82 -0.75 4.32 4.47 2k8yA4 LYS 51 HB2 -0.04 0.18 0.10 -0.04 1.87 2.07 2k8yA4 LYS 51 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.66 2k8yA4 LYS 51 HG2 -0.02 -0.08 -0.23 -0.04 1.46 1.09 2k8yA4 LYS 51 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.34 2k8yA4 LYS 51 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.55 2k8yA4 LYS 51 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 2k8yA4 LYS 51 HE2 -0.02 0.12 0.10 -0.04 2.99 3.15 2k8yA4 LYS 51 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.80 2k8yA4 LYS 52 H -0.02 0.20 0.11 -0.55 8.42 8.15 2k8yA4 LYS 52 HA -0.02 0.11 0.54 -0.75 4.32 4.20 2k8yA4 LYS 52 HB2 -0.01 -0.01 -0.01 -0.04 1.87 1.80 2k8yA4 LYS 52 HB3 -0.02 0.08 -0.10 -0.04 1.79 1.72 2k8yA4 LYS 52 HG2 -0.02 0.04 0.06 -0.04 1.46 1.50 2k8yA4 LYS 52 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 2k8yA4 LYS 52 HD2 -0.03 0.05 -0.15 -0.04 1.69 1.53 2k8yA4 LYS 52 HD3 -0.02 -0.08 0.04 -0.04 1.68 1.57 2k8yA4 LYS 52 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2k8yA4 LYS 52 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 2k8yA4 PRO 53 HA -0.02 0.20 0.73 -0.51 4.44 4.84 2k8yA4 PRO 53 HB2 -0.02 -0.05 0.20 -0.04 2.28 2.37 2k8yA4 PRO 53 HB3 -0.02 0.10 0.07 -0.04 2.02 2.13 2k8yA4 PRO 53 HG2 -0.03 -0.10 0.08 -0.04 2.03 1.95 2k8yA4 PRO 53 HG3 -0.03 0.12 0.02 -0.04 2.03 2.09 2k8yA4 PRO 53 HD2 -0.02 0.03 0.07 -0.04 3.68 3.71 2k8yA4 PRO 53 HD3 -0.03 0.22 0.01 -0.04 3.65 3.81 2k8yA4 ILE 54 H -0.02 0.14 0.08 -0.55 8.25 7.90 2k8yA4 ILE 54 HA -0.01 0.26 0.76 -0.75 4.18 4.43 2k8yA4 ILE 54 HB -0.01 -0.01 0.11 -0.04 1.89 1.94 2k8yA4 ILE 54 HG12 -0.01 -0.09 -0.22 -0.04 1.49 1.13 2k8yA4 ILE 54 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.13 2k8yA4 ILE 54 HG23 -0.01 -0.01 0.09 -0.04 0.93 0.97 2k8yA4 ILE 54 HD13 -0.01 0.07 -0.10 -0.04 0.88 0.80 2k8yA4 ALA 55 H -0.02 0.10 -0.23 -0.55 8.40 7.71 2k8yA4 ALA 55 HA -0.04 0.10 0.66 -0.75 4.34 4.31 2k8yA4 ALA 55 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.30 2k8yA4 LYS 56 H -0.04 0.05 0.09 -0.55 8.42 7.97 2k8yA4 LYS 56 HA -0.01 0.13 0.23 -0.75 4.32 3.92 2k8yA4 LYS 56 HB2 -0.01 -0.12 0.13 -0.04 1.87 1.83 2k8yA4 LYS 56 HB3 0.00 0.04 0.03 -0.04 1.79 1.83 2k8yA4 LYS 56 HG2 -0.06 -0.06 0.13 -0.04 1.46 1.43 2k8yA4 LYS 56 HG3 -0.04 -0.00 0.05 -0.04 1.46 1.43 2k8yA4 LYS 56 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 2k8yA4 LYS 56 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.67 2k8yA4 LYS 56 HE2 -0.08 -0.06 0.07 -0.04 2.99 2.88 2k8yA4 LYS 56 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.95 2k8yA4 SER 57 H 0.00 0.05 -0.03 -0.55 8.46 7.93 2k8yA4 SER 57 HA 0.03 0.30 0.61 -0.75 4.49 4.68 2k8yA4 SER 57 HB2 0.05 0.16 -0.28 -0.04 3.95 3.83 2k8yA4 SER 57 HB3 0.08 -0.12 -0.05 -0.04 3.93 3.79 2k8yA4 PHE 58 H 0.11 0.22 0.13 -0.55 8.34 8.24 2k8yA4 PHE 58 HA -0.19 0.24 0.32 -0.75 4.62 4.24 2k8yA4 PHE 58 HB2 -0.24 0.13 0.11 -0.04 3.15 3.12 2k8yA4 PHE 58 HB3 -0.39 -0.09 0.16 -0.04 3.06 2.70 2k8yA4 PHE 58 HD2 -0.88 0.07 -0.07 -0.04 7.28 6.36 2k8yA4 PHE 58 HE2 -0.80 0.05 -0.20 -0.04 7.38 6.39 2k8yA4 PHE 58 HZ -0.44 -0.00 -0.11 -0.04 7.32 6.73 2k8yA4 TRP 59 H -0.07 0.17 0.02 -0.55 7.97 7.55 2k8yA4 TRP 59 HA -0.42 0.11 0.43 -0.75 4.62 3.99 2k8yA4 TRP 59 HB2 -0.08 -0.00 0.05 -0.04 3.23 3.15 2k8yA4 TRP 59 HB3 -0.16 0.05 0.07 -0.04 3.23 3.16 2k8yA4 TRP 59 HD1 0.07 -0.01 0.04 -0.04 7.22 7.28 2k8yA4 TRP 59 HE1 0.18 0.03 0.00 -0.04 10.20 10.38 2k8yA4 TRP 59 HE3 -0.24 -0.05 -0.11 -0.04 7.59 7.15 2k8yA4 TRP 59 HZ2 0.21 -0.03 -0.09 -0.04 7.44 7.50 2k8yA4 TRP 59 HZ3 -0.07 -0.03 -0.26 -0.04 7.13 6.73 2k8yA4 TRP 59 HH2 0.13 -0.01 -0.31 -0.04 7.19 6.96 2k8yA4 MET 60 H 0.04 0.06 -0.51 -0.55 8.47 7.51 2k8yA4 MET 60 HA 0.00 0.13 0.53 -0.75 4.52 4.43 2k8yA4 MET 60 HB2 -0.00 -0.08 0.04 -0.04 2.15 2.07 2k8yA4 MET 60 HB3 -0.03 -0.03 0.06 -0.04 2.03 2.00 2k8yA4 MET 60 HG2 0.01 0.03 0.00 -0.04 2.63 2.62 2k8yA4 MET 60 HG3 0.01 0.07 -0.03 -0.04 2.56 2.58 2k8yA4 MET 60 HE3 0.06 0.04 -0.05 -0.04 2.10 2.11 2k8yA4 GLU 61 H -0.09 0.31 -0.27 -0.55 8.60 8.00 2k8yA4 GLU 61 HA -0.06 0.01 0.51 -0.75 4.29 4.00 2k8yA4 GLU 61 HB2 -0.06 0.15 0.17 -0.04 2.09 2.32 2k8yA4 GLU 61 HB3 -0.12 0.08 0.10 -0.04 1.99 2.01 2k8yA4 GLU 61 HG2 -0.04 -0.16 0.01 -0.04 2.34 2.11 2k8yA4 GLU 61 HG3 -0.02 0.12 0.03 -0.04 2.34 2.43 2k8yA4 ILE 62 H -0.23 0.39 -0.09 -0.55 8.25 7.76 2k8yA4 ILE 62 HA -0.17 0.15 0.21 -0.75 4.18 3.62 2k8yA4 ILE 62 HB -0.12 0.08 0.05 -0.04 1.89 1.86 2k8yA4 ILE 62 HG12 -0.43 0.02 -0.05 -0.04 1.49 0.98 2k8yA4 ILE 62 HG13 -0.74 0.27 0.07 -0.04 1.21 0.78 2k8yA4 ILE 62 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 2k8yA4 ILE 62 HD13 -1.05 -0.03 -0.11 -0.04 0.88 -0.35 2k8yA4 LEU 63 H -0.05 0.21 -0.45 -0.55 8.37 7.54 2k8yA4 LEU 63 HA 0.00 0.11 0.37 -0.75 4.35 4.08 2k8yA4 LEU 63 HB2 0.02 0.02 -0.12 -0.04 1.64 1.52 2k8yA4 LEU 63 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 2k8yA4 LEU 63 HG -0.01 -0.00 0.06 -0.04 1.64 1.65 2k8yA4 LEU 63 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.77 2k8yA4 LEU 63 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2k8yA4 VAL 64 H -0.04 0.27 -0.37 -0.55 8.24 7.55 2k8yA4 VAL 64 HA -0.01 0.01 0.58 -0.75 4.13 3.96 2k8yA4 VAL 64 HB -0.03 -0.22 -0.08 -0.04 2.12 1.76 2k8yA4 VAL 64 HG13 -0.04 0.08 -0.34 -0.04 0.97 0.63 2k8yA4 VAL 64 HG23 -0.05 0.05 -0.03 -0.04 0.95 0.89 2k8yA4 ARG 65 H -0.07 0.38 -0.28 -0.55 8.46 7.94 2k8yA4 ARG 65 HA -0.08 0.12 0.56 -0.75 4.34 4.19 2k8yA4 ARG 65 HB2 -0.13 0.04 0.19 -0.04 1.90 1.96 2k8yA4 ARG 65 HB3 -0.16 -0.03 0.02 -0.04 1.80 1.60 2k8yA4 ARG 65 HG2 -0.10 0.15 -0.05 -0.04 1.67 1.64 2k8yA4 ARG 65 HG3 -0.14 0.15 -0.05 -0.04 1.67 1.59 2k8yA4 ARG 65 HD2 -0.15 -0.00 -0.04 -0.04 3.22 2.99 2k8yA4 ARG 65 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.06 2k8yA4 ALA 66 H -0.09 0.52 -0.03 -0.55 8.40 8.26 2k8yA4 ALA 66 HA -0.24 0.05 0.10 -0.75 4.34 3.50 2k8yA4 ALA 66 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.28 2k8yA4 SER 67 H 0.01 0.10 -0.50 -0.55 8.46 7.52 2k8yA4 SER 67 HA 0.10 0.13 0.69 -0.75 4.49 4.66 2k8yA4 SER 67 HB2 0.15 0.01 0.03 -0.04 3.95 4.10 2k8yA4 SER 67 HB3 0.15 0.04 0.13 -0.04 3.93 4.21 2k8yA4 GLY 68 H -0.02 0.06 -0.02 -0.55 8.43 7.91 2k8yA4 GLY 68 HA2 -0.04 0.15 0.43 -0.51 4.01 4.05 2k8yA4 GLY 68 HA3 -0.06 0.15 0.72 -0.51 4.01 4.32 2k8yA4 GLN 69 H 0.01 -0.05 0.10 -0.55 8.47 7.98 2k8yA4 GLN 69 HA 0.02 0.20 0.32 -0.75 4.36 4.14 2k8yA4 GLN 69 HB2 0.05 0.12 0.00 -0.04 2.15 2.28 2k8yA4 GLN 69 HB3 0.03 -0.05 0.09 -0.04 2.02 2.04 2k8yA4 GLN 69 HG2 0.04 -0.06 -0.03 -0.04 2.40 2.31 2k8yA4 GLN 69 HG3 0.02 -0.19 -0.00 -0.04 2.39 2.17 2k8yA4 GLN 69 HE21 0.02 -0.05 0.19 -0.04 6.97 7.09 2k8yA4 GLN 69 HE22 0.02 0.05 0.05 -0.04 7.69 7.78 2k8yA4 ARG 70 H -0.01 0.28 -0.15 -0.55 8.46 8.03 2k8yA4 ARG 70 HA -0.02 0.00 0.22 -0.75 4.34 3.78 2k8yA4 ARG 70 HB2 -0.01 0.21 -0.23 -0.04 1.90 1.83 2k8yA4 ARG 70 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 2k8yA4 ARG 70 HG2 -0.01 0.02 -0.02 -0.04 1.67 1.61 2k8yA4 ARG 70 HG3 -0.02 -0.12 0.03 -0.04 1.67 1.51 2k8yA4 ARG 70 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.01 2k8yA4 ARG 70 HD3 -0.02 0.16 -0.11 -0.04 3.22 3.21 2k8yA4 GLN 71 H -0.00 0.12 -0.90 -0.55 8.47 7.14 2k8yA4 GLN 71 HA -0.03 0.15 0.76 -0.75 4.36 4.49 2k8yA4 GLN 71 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 2k8yA4 GLN 71 HB3 0.02 -0.08 0.04 -0.04 2.02 1.96 2k8yA4 GLN 71 HG2 0.01 0.31 -0.02 -0.04 2.40 2.66 2k8yA4 GLN 71 HG3 0.02 0.01 0.02 -0.04 2.39 2.41 2k8yA4 GLN 71 HE21 0.01 0.03 0.01 -0.04 6.97 6.98 2k8yA4 GLN 71 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2k8yA4 ILE 72 H -0.12 0.26 0.14 -0.55 8.25 7.99 2k8yA4 ILE 72 HA -0.08 0.12 0.25 -0.75 4.18 3.72 2k8yA4 ILE 72 HB -0.51 -0.04 0.18 -0.04 1.89 1.48 2k8yA4 ILE 72 HG12 -0.13 0.08 0.18 -0.04 1.49 1.58 2k8yA4 ILE 72 HG13 -0.14 0.01 0.12 -0.04 1.21 1.16 2k8yA4 ILE 72 HG23 -0.13 0.02 -0.05 -0.04 0.93 0.74 2k8yA4 ILE 72 HD13 -0.06 -0.04 0.04 -0.04 0.88 0.77 2k8yA4 HIS 73 H -0.34 0.12 -0.03 -0.55 8.41 7.62 2k8yA4 HIS 73 HA 0.00 0.09 0.25 -0.75 4.63 4.22 2k8yA4 HIS 73 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 2k8yA4 HIS 73 HB3 0.00 0.08 0.02 -0.04 3.20 3.26 2k8yA4 HIS 73 HD2 -0.00 0.03 -0.00 -0.04 6.97 6.95 2k8yA4 HIS 73 HE1 0.00 0.05 0.03 -0.04 7.75 7.79 2k8yA4 GLU 74 H 0.08 0.03 -0.25 -0.55 8.60 7.92 2k8yA4 GLU 74 HA 0.06 0.08 0.40 -0.75 4.29 4.08 2k8yA4 GLU 74 HB2 0.04 0.03 0.06 -0.04 2.09 2.18 2k8yA4 GLU 74 HB3 0.05 0.08 -0.01 -0.04 1.99 2.07 2k8yA4 GLU 74 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 2k8yA4 GLU 74 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 2k8yA4 ALA 75 H 0.02 0.51 -0.18 -0.55 8.40 8.22 2k8yA4 ALA 75 HA 0.06 0.02 0.38 -0.75 4.34 4.04 2k8yA4 ALA 75 HB3 0.02 0.08 -0.10 -0.04 1.41 1.37 2k8yA4 ILE 76 H 0.03 0.42 -0.23 -0.55 8.25 7.93 2k8yA4 ILE 76 HA 0.04 0.01 0.43 -0.75 4.18 3.90 2k8yA4 ILE 76 HB 0.05 0.14 0.09 -0.04 1.89 2.13 2k8yA4 ILE 76 HG12 0.02 -0.05 -0.01 -0.04 1.49 1.41 2k8yA4 ILE 76 HG13 0.01 0.26 0.04 -0.04 1.21 1.47 2k8yA4 ILE 76 HG23 0.03 -0.01 -0.03 -0.04 0.93 0.87 2k8yA4 ILE 76 HD13 0.02 -0.04 -0.08 -0.04 0.88 0.74 2k8yA4 LYS 77 H 0.05 0.35 -0.20 -0.55 8.42 8.06 2k8yA4 LYS 77 HA 0.03 0.04 0.53 -0.75 4.32 4.17 2k8yA4 LYS 77 HB2 0.04 0.13 0.21 -0.04 1.87 2.21 2k8yA4 LYS 77 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 2k8yA4 LYS 77 HG2 0.05 0.23 0.07 -0.04 1.46 1.77 2k8yA4 LYS 77 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.37 2k8yA4 LYS 77 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 2k8yA4 LYS 77 HD3 0.02 -0.05 -0.02 -0.04 1.68 1.58 2k8yA4 LYS 77 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.93 2k8yA4 LYS 77 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 2k8yA4 ILE 78 H 0.05 0.51 -0.01 -0.55 8.25 8.24 2k8yA4 ILE 78 HA 0.02 0.03 0.36 -0.75 4.18 3.84 2k8yA4 ILE 78 HB 0.10 -0.05 0.19 -0.04 1.89 2.08 2k8yA4 ILE 78 HG12 0.05 0.00 0.02 -0.04 1.49 1.52 2k8yA4 ILE 78 HG13 0.05 0.17 0.10 -0.04 1.21 1.49 2k8yA4 ILE 78 HG23 0.11 0.01 -0.11 -0.04 0.93 0.89 2k8yA4 ILE 78 HD13 0.09 -0.02 -0.10 -0.04 0.88 0.81 2k8yA4 ILE 79 H 0.08 0.50 0.07 -0.55 8.25 8.35 2k8yA4 ILE 79 HA 0.05 0.12 0.66 -0.75 4.18 4.26 2k8yA4 ILE 79 HB 0.16 -0.10 0.11 -0.04 1.89 2.01 2k8yA4 ILE 79 HG12 0.11 0.14 0.09 -0.04 1.49 1.80 2k8yA4 ILE 79 HG13 0.09 -0.07 -0.18 -0.04 1.21 1.00 2k8yA4 ILE 79 HG23 0.31 0.01 -0.13 -0.04 0.93 1.08 2k8yA4 ILE 79 HD13 0.11 -0.01 -0.06 -0.04 0.88 0.88 2k8yA4 GLY 80 H 0.05 0.29 -0.41 -0.55 8.43 7.81 2k8yA4 GLY 80 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 2k8yA4 GLY 80 HA3 0.04 0.25 0.41 -0.51 4.01 4.20 2k8yA4 ALA 81 H 0.07 0.09 0.17 -0.55 8.40 8.18 2k8yA4 ALA 81 HA 0.06 0.03 0.14 -0.75 4.34 3.82 2k8yA4 ALA 81 HB3 0.11 0.03 -0.11 -0.04 1.41 1.40 2k8yA4 LYS 82 H 0.05 0.25 0.12 -0.55 8.42 8.29 2k8yA4 LYS 82 HA 0.05 0.06 0.39 -0.75 4.32 4.06 2k8yA4 LYS 82 HB2 0.03 -0.04 0.10 -0.04 1.87 1.91 2k8yA4 LYS 82 HB3 0.03 0.14 -0.02 -0.04 1.79 1.90 2k8yA4 LYS 82 HG2 0.03 0.02 -0.09 -0.04 1.46 1.39 2k8yA4 LYS 82 HG3 0.03 0.04 -0.16 -0.04 1.46 1.33 2k8yA4 LYS 82 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.59 2k8yA4 LYS 82 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 2k8yA4 LYS 82 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 2k8yA4 LYS 82 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2k8yA4 ASP 83 H 0.03 0.11 0.13 -0.55 8.40 8.13 2k8yA4 ASP 83 HA 0.02 0.29 0.48 -0.75 4.63 4.67 2k8yA4 ASP 83 HB2 0.01 0.05 0.07 -0.04 2.71 2.80 2k8yA4 ASP 83 HB3 0.02 -0.05 0.19 -0.04 2.70 2.83 2k8yA4 GLY 84 H 0.01 0.48 -0.04 -0.55 8.43 8.34 2k8yA4 GLY 84 HA2 0.01 -0.08 0.34 -0.51 4.01 3.78 2k8yA4 GLY 84 HA3 0.02 0.16 0.83 -0.51 4.01 4.51 2k8yA4 ASN 85 H 0.02 0.23 0.16 -0.55 8.53 8.39 2k8yA4 ASN 85 HA 0.03 0.17 0.79 -0.75 4.76 5.00 2k8yA4 ASN 85 HB2 0.02 0.03 0.24 -0.04 2.88 3.13 2k8yA4 ASN 85 HB3 0.03 -0.05 0.06 -0.04 2.79 2.78 2k8yA4 ASN 85 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2k8yA4 ASN 85 HD22 0.01 0.03 0.06 -0.04 7.74 7.80 2k8yA4 VAL 86 H 0.05 0.71 0.48 -0.55 8.24 8.93 2k8yA4 VAL 86 HA 0.05 -0.08 0.95 -0.75 4.13 4.30 2k8yA4 VAL 86 HB 0.05 0.14 -0.22 -0.04 2.12 2.04 2k8yA4 VAL 86 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 2k8yA4 VAL 86 HG23 0.06 0.05 0.03 -0.04 0.95 1.05 2k8yA4 CYS 87 H 0.07 0.72 0.21 -0.55 8.50 8.95 2k8yA4 CYS 87 HA 0.08 0.21 0.99 -0.75 4.58 5.11 2k8yA4 CYS 87 HB2 0.07 -0.10 -0.27 -0.04 2.97 2.63 2k8yA4 CYS 87 HB3 0.08 0.09 -0.31 -0.04 2.97 2.79 2k8yA4 LEU 88 H 0.10 0.61 0.31 -0.55 8.37 8.85 2k8yA4 LEU 88 HA 0.12 0.14 0.75 -0.75 4.35 4.61 2k8yA4 LEU 88 HB2 0.17 -0.01 -0.07 -0.04 1.64 1.69 2k8yA4 LEU 88 HB3 0.26 -0.05 0.10 -0.04 1.64 1.91 2k8yA4 LEU 88 HG 0.35 -0.02 -0.26 -0.04 1.64 1.66 2k8yA4 LEU 88 HD13 0.15 0.03 0.00 -0.04 0.93 1.07 2k8yA4 LEU 88 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 2k8yA4 ILE 89 H 0.12 0.59 0.43 -0.55 8.25 8.84 2k8yA4 ILE 89 HA 0.10 0.17 0.84 -0.75 4.18 4.53 2k8yA4 ILE 89 HB 0.10 -0.06 0.16 -0.04 1.89 2.05 2k8yA4 ILE 89 HG12 0.09 -0.00 -0.16 -0.04 1.49 1.37 2k8yA4 ILE 89 HG13 0.09 0.01 -0.20 -0.04 1.21 1.06 2k8yA4 ILE 89 HG23 0.32 -0.01 -0.21 -0.04 0.93 0.99 2k8yA4 ILE 89 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.74 2k8yA4 CYS 90 H 0.12 0.48 0.24 -0.55 8.50 8.80 2k8yA4 CYS 90 HA 0.18 0.18 0.71 -0.75 4.58 4.90 2k8yA4 CYS 90 HB2 0.23 0.07 -0.24 -0.04 2.97 2.98 2k8yA4 CYS 90 HB3 0.15 0.01 -0.06 -0.04 2.97 3.02 2k8yA4 GLU 91 H 0.21 0.34 0.22 -0.55 8.60 8.83 2k8yA4 GLU 91 HA 0.17 0.15 0.72 -0.75 4.29 4.58 2k8yA4 GLU 91 HB2 0.21 -0.03 0.20 -0.04 2.09 2.42 2k8yA4 GLU 91 HB3 0.16 0.05 0.07 -0.04 1.99 2.22 2k8yA4 GLU 91 HG2 0.55 -0.02 -0.08 -0.04 2.34 2.75 2k8yA4 GLU 91 HG3 0.39 0.00 0.02 -0.04 2.34 2.71 2k8yA4 ASP 92 H 0.13 0.07 0.13 -0.55 8.40 8.18 2k8yA4 ASP 92 HA 0.07 0.29 0.85 -0.75 4.63 5.08 2k8yA4 ASP 92 HB2 0.08 -0.22 0.12 -0.04 2.71 2.65 2k8yA4 ASP 92 HB3 0.06 0.01 0.13 -0.04 2.70 2.86 2k8yA4 GLU 93 H 0.06 0.29 0.14 -0.55 8.60 8.54 2k8yA4 GLU 93 HA 0.14 0.11 0.46 -0.75 4.29 4.25 2k8yA4 GLU 93 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 2k8yA4 GLU 93 HB3 0.08 0.05 0.03 -0.04 1.99 2.10 2k8yA4 GLU 93 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 2k8yA4 GLU 93 HG3 0.03 0.00 0.08 -0.04 2.34 2.41 2k8yA4 GLU 94 H 0.06 0.10 -0.16 -0.55 8.60 8.05 2k8yA4 GLU 94 HA 0.04 0.15 0.41 -0.75 4.29 4.13 2k8yA4 GLU 94 HB2 0.02 0.08 0.01 -0.04 2.09 2.16 2k8yA4 GLU 94 HB3 0.03 0.06 0.07 -0.04 1.99 2.11 2k8yA4 GLU 94 HG2 0.04 -0.06 0.08 -0.04 2.34 2.36 2k8yA4 GLU 94 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 2k8yA4 THR 95 H 0.06 0.03 -0.16 -0.55 8.28 7.67 2k8yA4 THR 95 HA -0.00 0.10 0.35 -0.75 4.39 4.08 2k8yA4 THR 95 HB 0.10 -0.01 0.16 -0.04 4.32 4.52 2k8yA4 THR 95 HG23 0.05 0.04 -0.05 -0.04 1.22 1.22 2k8yA4 PHE 96 H 0.18 0.38 -0.38 -0.55 8.34 7.96 2k8yA4 PHE 96 HA -0.01 0.05 0.38 -0.75 4.62 4.29 2k8yA4 PHE 96 HB2 0.01 0.01 -0.02 -0.04 3.15 3.12 2k8yA4 PHE 96 HB3 -0.01 0.12 0.12 -0.04 3.06 3.26 2k8yA4 PHE 96 HD2 -0.03 0.04 -0.09 -0.04 7.28 7.16 2k8yA4 PHE 96 HE2 -0.14 -0.00 -0.11 -0.04 7.38 7.08 2k8yA4 PHE 96 HZ -0.33 -0.02 -0.13 -0.04 7.32 6.79 2k8yA4 ARG 97 H 0.01 0.41 -0.20 -0.55 8.46 8.12 2k8yA4 ARG 97 HA -0.29 0.01 0.33 -0.75 4.34 3.63 2k8yA4 ARG 97 HB2 -0.02 0.13 0.16 -0.04 1.90 2.12 2k8yA4 ARG 97 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.74 2k8yA4 ARG 97 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 2k8yA4 ARG 97 HG3 0.08 0.23 0.11 -0.04 1.67 2.05 2k8yA4 ARG 97 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.13 2k8yA4 ARG 97 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 2k8yA4 LYS 98 H -0.08 0.35 -0.33 -0.55 8.42 7.80 2k8yA4 LYS 98 HA -0.10 0.05 0.41 -0.75 4.32 3.92 2k8yA4 LYS 98 HB2 -0.11 0.11 0.14 -0.04 1.87 1.97 2k8yA4 LYS 98 HB3 -0.12 -0.01 0.01 -0.04 1.79 1.63 2k8yA4 LYS 98 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.34 2k8yA4 LYS 98 HG3 -0.04 0.25 0.02 -0.04 1.46 1.65 2k8yA4 LYS 98 HD2 -0.03 -0.09 -0.11 -0.04 1.69 1.42 2k8yA4 LYS 98 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 2k8yA4 LYS 98 HE2 -0.02 0.03 -0.05 -0.04 2.99 2.91 2k8yA4 LYS 98 HE3 -0.01 -0.07 -0.14 -0.04 2.99 2.73 2k8yA4 ILE 99 H -0.19 0.45 -0.12 -0.55 8.25 7.84 2k8yA4 ILE 99 HA -0.33 0.05 0.46 -0.75 4.18 3.60 2k8yA4 ILE 99 HB -0.16 0.04 0.09 -0.04 1.89 1.82 2k8yA4 ILE 99 HG12 -0.28 0.28 0.09 -0.04 1.49 1.54 2k8yA4 ILE 99 HG13 -0.43 -0.01 -0.04 -0.04 1.21 0.69 2k8yA4 ILE 99 HG23 -0.29 -0.01 -0.12 -0.04 0.93 0.46 2k8yA4 ILE 99 HD13 -1.08 -0.02 -0.07 -0.04 0.88 -0.33 2k8yA4 TYR 100 H -0.22 0.66 -0.04 -0.55 8.29 8.13 2k8yA4 TYR 100 HA -0.21 -0.04 0.29 -0.75 4.56 3.85 2k8yA4 TYR 100 HB2 -0.83 -0.01 0.01 -0.04 3.06 2.19 2k8yA4 TYR 100 HB3 -0.58 0.08 0.06 -0.04 2.98 2.50 2k8yA4 TYR 100 HD2 -0.17 0.01 -0.11 -0.04 7.15 6.84 2k8yA4 TYR 100 HE2 -0.03 -0.02 -0.16 -0.04 6.85 6.60 2k8yA4 GLU 101 H -0.17 0.37 -0.49 -0.55 8.60 7.76 2k8yA4 GLU 101 HA -0.28 0.01 0.44 -0.75 4.29 3.71 2k8yA4 GLU 101 HB2 -0.11 0.14 0.15 -0.04 2.09 2.23 2k8yA4 GLU 101 HB3 -0.14 0.18 0.15 -0.04 1.99 2.14 2k8yA4 GLU 101 HG2 -0.11 0.00 -0.17 -0.04 2.34 2.02 2k8yA4 GLU 101 HG3 -0.11 -0.05 0.03 -0.04 2.34 2.17 2k8yA4 LEU 102 H -0.18 0.33 -0.13 -0.55 8.37 7.84 2k8yA4 LEU 102 HA -0.13 0.07 0.34 -0.75 4.35 3.87 2k8yA4 LEU 102 HB2 -0.19 0.08 0.12 -0.04 1.64 1.61 2k8yA4 LEU 102 HB3 -0.14 -0.13 -0.00 -0.04 1.64 1.33 2k8yA4 LEU 102 HG -0.13 -0.06 -0.11 -0.04 1.64 1.30 2k8yA4 LEU 102 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 2k8yA4 LEU 102 HD23 -0.13 0.03 -0.00 -0.04 0.89 0.75 2k8yA4 ILE 103 H -0.18 0.34 -0.19 -0.55 8.25 7.68 2k8yA4 ILE 103 HA -0.09 0.36 0.83 -0.75 4.18 4.52 2k8yA4 ILE 103 HB -0.05 -0.15 -0.25 -0.04 1.89 1.40 2k8yA4 ILE 103 HG12 -0.12 0.20 0.00 -0.04 1.49 1.53 2k8yA4 ILE 103 HG13 -0.11 0.01 -0.10 -0.04 1.21 0.97 2k8yA4 ILE 103 HG23 -0.09 0.00 -0.14 -0.04 0.93 0.67 2k8yA4 ILE 103 HD13 0.05 -0.03 -0.21 -0.04 0.88 0.65 2k8yA4 GLY 104 H -0.27 0.33 -0.11 -0.55 8.43 7.83 2k8yA4 GLY 104 HA2 -0.37 0.03 0.41 -0.51 4.01 3.57 2k8yA4 GLY 104 HA3 -0.17 0.09 0.36 -0.51 4.01 3.77 2k8yA4 GLY 105 H -0.26 0.22 0.13 -0.55 8.43 7.96 2k8yA4 GLY 105 HA2 -0.03 0.04 0.21 -0.51 4.01 3.73 2k8yA4 GLY 105 HA3 -0.00 0.14 0.40 -0.51 4.01 4.03 2k8yA4 GLU 106 H 0.06 0.69 0.28 -0.55 8.60 9.08 2k8yA4 GLU 106 HA 0.12 0.15 0.91 -0.75 4.29 4.72 2k8yA4 GLU 106 HB2 0.04 0.04 -0.04 -0.04 2.09 2.09 2k8yA4 GLU 106 HB3 0.04 -0.03 0.07 -0.04 1.99 2.03 2k8yA4 GLU 106 HG2 0.05 0.12 -0.15 -0.04 2.34 2.31 2k8yA4 GLU 106 HG3 0.05 -0.02 0.10 -0.04 2.34 2.44 2k8yA4 ILE 107 H 0.09 0.17 0.19 -0.55 8.25 8.16 2k8yA4 ILE 107 HA 0.08 0.21 0.84 -0.75 4.18 4.56 2k8yA4 ILE 107 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 2k8yA4 ILE 107 HG12 0.05 -0.00 -0.02 -0.04 1.49 1.48 2k8yA4 ILE 107 HG13 -0.06 0.02 -0.03 -0.04 1.21 1.10 2k8yA4 ILE 107 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2k8yA4 ILE 107 HD13 0.05 -0.00 -0.21 -0.04 0.88 0.67 2k8yA4 ASP 108 H 0.04 0.73 0.27 -0.55 8.40 8.90 2k8yA4 ASP 108 HA 0.02 0.11 0.67 -0.75 4.63 4.68 2k8yA4 ASP 108 HB2 0.02 -0.07 0.09 -0.04 2.71 2.71 2k8yA4 ASP 108 HB3 0.03 0.13 -0.03 -0.04 2.70 2.79 2k8yA4 ASP 109 H 0.01 0.26 0.09 -0.55 8.40 8.21 2k8yA4 ASP 109 HA 0.01 0.08 0.62 -0.75 4.63 4.58 2k8yA4 ASP 109 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 2k8yA4 ASP 109 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 2k8yA4 SER 110 H 0.01 0.10 -0.14 -0.55 8.46 7.88 2k8yA4 SER 110 HA 0.01 0.13 0.28 -0.75 4.49 4.16 2k8yA4 SER 110 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.87 2k8yA4 SER 110 HB3 0.01 0.04 -0.04 -0.04 3.93 3.90 2k8yA4 VAL 111 H 0.02 0.20 -0.42 -0.55 8.24 7.49 2k8yA4 VAL 111 HA 0.02 0.05 0.41 -0.75 4.13 3.85 2k8yA4 VAL 111 HB 0.02 -0.04 -0.03 -0.04 2.12 2.03 2k8yA4 VAL 111 HG13 0.03 0.10 -0.04 -0.04 0.97 1.02 2k8yA4 VAL 111 HG23 0.03 0.01 -0.26 -0.04 0.95 0.68 2k8yA4 LEU 112 H 0.02 0.10 -0.18 -0.55 8.37 7.78 2k8yA4 LEU 112 HA 0.04 0.07 0.19 -0.75 4.35 3.89 2k8yA4 LEU 112 HB2 0.01 0.15 0.13 -0.04 1.64 1.89 2k8yA4 LEU 112 HB3 0.02 -0.12 0.03 -0.04 1.64 1.52 2k8yA4 LEU 112 HG 0.02 0.01 0.11 -0.04 1.64 1.75 2k8yA4 LEU 112 HD13 -0.00 -0.10 0.13 -0.04 0.93 0.92 2k8yA4 LEU 112 HD23 0.04 0.01 -0.30 -0.04 0.89 0.59 2k8yA4 GLU 113 H 0.01 0.28 -0.33 -0.55 8.60 8.02 2k8yA4 GLU 113 HA 0.01 0.04 0.66 -0.75 4.29 4.26 2k8yA4 GLU 113 HB2 0.00 -0.02 0.13 -0.04 2.09 2.17 2k8yA4 GLU 113 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 2k8yA4 GLU 113 HG2 0.01 0.02 -0.06 -0.04 2.34 2.27 2k8yA4 GLU 113 HG3 0.01 0.16 -0.20 -0.04 2.34 2.26 2k8yA4 ILE 114 H 0.01 0.23 -0.39 -0.55 8.25 7.56 2k8yA4 ILE 114 HA 0.01 -0.04 0.38 -0.75 4.18 3.78 2k8yA4 ILE 114 HB 0.00 0.11 -0.28 -0.04 1.89 1.68 2k8yA4 ILE 114 HG12 0.01 0.40 -0.12 -0.04 1.49 1.73 2k8yA4 ILE 114 HG13 0.00 -0.16 -0.12 -0.04 1.21 0.89 2k8yA4 ILE 114 HG23 -0.00 -0.05 -0.09 -0.04 0.93 0.76 2k8yA4 ILE 114 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2k8yA4 ASN 115 H 0.00 0.14 0.19 -0.55 8.53 8.32 2k8yA4 ASN 115 HA -0.00 0.22 0.47 -0.75 4.76 4.69 2k8yA4 ASN 115 HB2 0.00 -0.14 0.18 -0.04 2.88 2.89 2k8yA4 ASN 115 HB3 0.00 0.21 0.00 -0.04 2.79 2.96 2k8yA4 ASN 115 HD21 0.01 0.31 -0.23 -0.04 7.03 7.08 2k8yA4 ASN 115 HD22 0.01 -0.06 -0.18 -0.04 7.74 7.47 2k8yA4 GLU 116 H -0.00 0.21 0.16 -0.55 8.60 8.42 2k8yA4 GLU 116 HA -0.00 0.11 0.23 -0.75 4.29 3.87 2k8yA4 GLU 116 HB2 -0.00 -0.04 0.18 -0.04 2.09 2.19 2k8yA4 GLU 116 HB3 -0.00 0.09 0.07 -0.04 1.99 2.10 2k8yA4 GLU 116 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 2k8yA4 GLU 116 HG3 -0.00 -0.04 0.14 -0.04 2.34 2.39 2k8yA4 ASP 117 H -0.00 0.07 -0.04 -0.55 8.40 7.88 2k8yA4 ASP 117 HA -0.00 0.12 0.30 -0.75 4.63 4.29 2k8yA4 ASP 117 HB2 -0.00 -0.07 0.08 -0.04 2.71 2.68 2k8yA4 ASP 117 HB3 -0.00 0.09 0.01 -0.04 2.70 2.76 2k8yA4 LYS 118 H -0.00 0.04 -0.12 -0.55 8.42 7.78 2k8yA4 LYS 118 HA -0.02 0.14 0.50 -0.75 4.32 4.19 2k8yA4 LYS 118 HB2 0.00 -0.12 0.17 -0.04 1.87 1.88 2k8yA4 LYS 118 HB3 -0.00 0.13 0.08 -0.04 1.79 1.96 2k8yA4 LYS 118 HG2 0.01 0.09 0.05 -0.04 1.46 1.57 2k8yA4 LYS 118 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 2k8yA4 LYS 118 HD2 0.00 -0.10 -0.05 -0.04 1.69 1.49 2k8yA4 LYS 118 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 2k8yA4 LYS 118 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 2k8yA4 LYS 118 HE3 0.01 -0.04 -0.11 -0.04 2.99 2.81 2k8yA4 GLU 119 H -0.00 0.29 -0.21 -0.55 8.60 8.13 2k8yA4 GLU 119 HA -0.00 0.04 0.21 -0.75 4.29 3.79 2k8yA4 GLU 119 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2k8yA4 GLU 119 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 2k8yA4 GLU 119 HG2 0.01 0.08 -0.17 -0.04 2.34 2.22 2k8yA4 GLU 119 HG3 0.01 -0.07 0.04 -0.04 2.34 2.28 2k8yA4 ARG 120 H -0.01 0.45 -0.02 -0.55 8.46 8.33 2k8yA4 ARG 120 HA -0.00 0.10 0.55 -0.75 4.34 4.24 2k8yA4 ARG 120 HB2 -0.00 0.00 0.05 -0.04 1.90 1.91 2k8yA4 ARG 120 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 2k8yA4 ARG 120 HG2 -0.01 0.19 0.22 -0.04 1.67 2.03 2k8yA4 ARG 120 HG3 -0.01 0.01 0.03 -0.04 1.67 1.65 2k8yA4 ARG 120 HD2 -0.00 -0.04 -0.04 -0.04 3.22 3.10 2k8yA4 ARG 120 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.10 2k8yA4 LEU 121 H -0.02 0.35 -0.05 -0.55 8.37 8.10 2k8yA4 LEU 121 HA -0.04 0.04 0.54 -0.75 4.35 4.14 2k8yA4 LEU 121 HB2 -0.04 -0.02 0.12 -0.04 1.64 1.65 2k8yA4 LEU 121 HB3 -0.03 0.07 0.19 -0.04 1.64 1.83 2k8yA4 LEU 121 HG -0.06 0.21 0.13 -0.04 1.64 1.88 2k8yA4 LEU 121 HD13 -0.09 -0.01 -0.23 -0.04 0.93 0.55 2k8yA4 LEU 121 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 2k8yA4 ILE 122 H -0.06 0.43 -0.18 -0.55 8.25 7.89 2k8yA4 ILE 122 HA -0.31 0.03 0.49 -0.75 4.18 3.64 2k8yA4 ILE 122 HB -0.02 0.08 0.17 -0.04 1.89 2.08 2k8yA4 ILE 122 HG12 -0.17 -0.02 0.11 -0.04 1.49 1.37 2k8yA4 ILE 122 HG13 -0.09 0.25 0.21 -0.04 1.21 1.54 2k8yA4 ILE 122 HG23 0.16 -0.02 -0.10 -0.04 0.93 0.93 2k8yA4 ILE 122 HD13 0.02 -0.11 -0.15 -0.04 0.88 0.60 2k8yA4 ARG 123 H -0.02 0.21 -0.55 -0.55 8.46 7.54 2k8yA4 ARG 123 HA 0.04 -0.05 0.51 -0.75 4.34 4.09 2k8yA4 ARG 123 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 2k8yA4 ARG 123 HB3 0.00 0.22 0.20 -0.04 1.80 2.18 2k8yA4 ARG 123 HG2 0.03 -0.02 0.18 -0.04 1.67 1.82 2k8yA4 ARG 123 HG3 0.02 0.03 0.11 -0.04 1.67 1.78 2k8yA4 ARG 123 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.10 2k8yA4 ARG 123 HD3 0.01 0.02 -0.39 -0.04 3.22 2.82 2k8yA4 GLU 124 H -0.03 0.21 -0.09 -0.55 8.60 8.14 2k8yA4 GLU 124 HA -0.01 0.03 0.51 -0.75 4.29 4.07 2k8yA4 GLU 124 HB2 -0.03 -0.06 0.16 -0.04 2.09 2.12 2k8yA4 GLU 124 HB3 -0.05 0.13 0.21 -0.04 1.99 2.24 2k8yA4 GLU 124 HG2 -0.03 0.04 -0.23 -0.04 2.34 2.08 2k8yA4 GLU 124 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.29 2k8yA4 ILE 125 H -0.13 0.31 -0.01 -0.55 8.25 7.87 2k8yA4 ILE 125 HA -0.03 0.09 0.56 -0.75 4.18 4.04 2k8yA4 ILE 125 HB -0.09 -0.03 0.01 -0.04 1.89 1.75 2k8yA4 ILE 125 HG12 -1.03 0.07 0.01 -0.04 1.49 0.50 2k8yA4 ILE 125 HG13 -0.56 -0.01 -0.06 -0.04 1.21 0.54 2k8yA4 ILE 125 HG23 -0.09 0.01 0.01 -0.04 0.93 0.82 2k8yA4 ILE 125 HD13 -0.41 0.01 0.05 -0.04 0.88 0.49 2k8yA4 PHE 126 H -0.12 0.35 -0.03 -0.55 8.34 7.99 2k8yA4 PHE 126 HA 0.02 0.10 0.47 -0.75 4.62 4.45 2k8yA4 PHE 126 HB2 -0.01 0.14 0.10 -0.04 3.15 3.34 2k8yA4 PHE 126 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 2k8yA4 PHE 126 HD2 -0.02 -0.04 -0.06 -0.04 7.28 7.12 2k8yA4 PHE 126 HE2 -0.03 -0.07 0.01 -0.04 7.38 7.25 2k8yA4 PHE 126 HZ 0.13 -0.01 -0.02 -0.04 7.32 7.38 2k8yA4 LYS 127 H 0.10 0.15 -0.15 -0.55 8.42 7.96 2k8yA4 LYS 127 HA 0.05 0.21 0.41 -0.75 4.32 4.24 2k8yA4 LYS 127 HB2 0.06 0.13 -0.16 -0.04 1.87 1.87 2k8yA4 LYS 127 HB3 0.04 -0.12 0.06 -0.04 1.79 1.73 2k8yA4 LYS 127 HG2 0.04 0.16 -0.34 -0.04 1.46 1.28 2k8yA4 LYS 127 HG3 0.04 -0.11 -0.07 -0.04 1.46 1.27 2k8yA4 LYS 127 HD2 0.02 0.10 0.09 -0.04 1.69 1.86 2k8yA4 LYS 127 HD3 0.02 0.04 0.12 -0.04 1.68 1.81 2k8yA4 LYS 127 HE2 0.01 -0.09 0.00 -0.04 2.99 2.88 2k8yA4 LYS 127 HE3 0.02 -0.05 0.00 -0.04 2.99 2.92 2k8yA4 ILE 128 H 0.06 0.16 0.13 -0.55 8.25 8.06 2k8yA4 ILE 128 HA 0.04 0.17 0.77 -0.75 4.18 4.40 2k8yA4 ILE 128 HB 0.05 -0.05 -0.18 -0.04 1.89 1.67 2k8yA4 ILE 128 HG12 0.06 0.19 -0.38 -0.04 1.49 1.32 2k8yA4 ILE 128 HG13 0.12 -0.08 -0.40 -0.04 1.21 0.81 2k8yA4 ILE 128 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 2k8yA4 ILE 128 HD13 0.06 -0.02 -0.27 -0.04 0.88 0.61 2k8yA4 ARG 129 H 0.03 0.13 0.05 -0.55 8.46 8.12 2k8yA4 ARG 129 HA 0.03 0.10 0.50 -0.75 4.34 4.21 2k8yA4 ARG 129 HB2 0.01 0.05 0.09 -0.04 1.90 2.02 2k8yA4 ARG 129 HB3 0.03 -0.02 0.15 -0.04 1.80 1.92 2k8yA4 ARG 129 HG2 -0.00 0.04 -0.03 -0.04 1.67 1.64 2k8yA4 ARG 129 HG3 0.03 -0.07 -0.16 -0.04 1.67 1.43 2k8yA4 ARG 129 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 2k8yA4 ARG 129 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2k8yA4 GLY 130 H 0.07 0.19 -0.06 -0.55 8.43 8.08 2k8yA4 GLY 130 HA2 0.06 0.03 -0.05 -0.51 4.01 3.53 2k8yA4 GLY 130 HA3 0.07 0.02 0.54 -0.51 4.01 4.13 2k8yA4 PHE 131 H 0.13 0.11 -0.01 -0.55 8.34 8.02 2k8yA4 PHE 131 HA 0.00 -0.04 0.37 -0.75 4.62 4.19 2k8yA4 PHE 131 HB2 0.00 -0.04 -0.16 -0.04 3.15 2.91 2k8yA4 PHE 131 HB3 -0.00 0.18 0.19 -0.04 3.06 3.39 2k8yA4 PHE 131 HD2 -0.00 0.00 -0.00 -0.04 7.28 7.24 2k8yA4 PHE 131 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2k8yA4 PHE 131 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2k8yA4 GLY 132 H -0.20 0.12 0.10 -0.55 8.43 7.90 2k8yA4 GLY 132 HA2 -0.20 0.02 0.32 -0.51 4.01 3.65 2k8yA4 GLY 132 HA3 -0.12 0.16 0.81 -0.51 4.01 4.34 2k8yA4 ASN 133 H -0.04 0.18 0.13 -0.55 8.53 8.25 2k8yA4 ASN 133 HA -0.01 0.23 0.50 -0.75 4.76 4.72 2k8yA4 ASN 133 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.94 2k8yA4 ASN 133 HB3 -0.03 0.11 -0.02 -0.04 2.79 2.81 2k8yA4 ASN 133 HD21 -0.01 0.04 -0.02 -0.04 7.03 6.99 2k8yA4 ASN 133 HD22 -0.01 0.11 -0.01 -0.04 7.74 7.79 2k8yA4 VAL 134 H -0.00 0.21 0.06 -0.55 8.24 7.96 2k8yA4 VAL 134 HA 0.02 0.16 0.12 -0.75 4.13 3.67 2k8yA4 VAL 134 HB 0.01 0.02 0.05 -0.04 2.12 2.17 2k8yA4 VAL 134 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2k8yA4 VAL 134 HG23 0.04 0.05 -0.04 -0.04 0.95 0.96 2k8yA4 VAL 135 H -0.01 0.04 -0.47 -0.55 8.24 7.24 2k8yA4 VAL 135 HA -0.03 0.12 0.26 -0.75 4.13 3.72 2k8yA4 VAL 135 HB -0.01 -0.03 0.03 -0.04 2.12 2.06 2k8yA4 VAL 135 HG13 -0.00 0.02 -0.12 -0.04 0.97 0.82 2k8yA4 VAL 135 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 2k8yA4 GLU 136 H -0.02 0.09 -0.11 -0.55 8.60 8.02 2k8yA4 GLU 136 HA -0.03 0.07 0.37 -0.75 4.29 3.94 2k8yA4 GLU 136 HB2 -0.00 0.16 0.12 -0.04 2.09 2.33 2k8yA4 GLU 136 HB3 -0.00 0.06 0.04 -0.04 1.99 2.04 2k8yA4 GLU 136 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 2k8yA4 GLU 136 HG3 -0.02 -0.14 0.08 -0.04 2.34 2.22 2k8yA4 ARG 137 H -0.00 0.11 -0.54 -0.55 8.46 7.47 2k8yA4 ARG 137 HA 0.01 0.05 0.12 -0.75 4.34 3.76 2k8yA4 ARG 137 HB2 0.02 0.03 -0.00 -0.04 1.90 1.91 2k8yA4 ARG 137 HB3 0.03 -0.00 -0.07 -0.04 1.80 1.72 2k8yA4 ARG 137 HG2 0.03 0.04 -0.04 -0.04 1.67 1.65 2k8yA4 ARG 137 HG3 0.05 0.03 -0.15 -0.04 1.67 1.55 2k8yA4 ARG 137 HD2 0.05 -0.07 0.02 -0.04 3.22 3.18 2k8yA4 ARG 137 HD3 0.04 -0.13 -0.08 -0.04 3.22 3.01 2k8yA4 VAL 138 H -0.03 0.43 -0.10 -0.55 8.24 7.99 2k8yA4 VAL 138 HA -0.09 0.12 0.51 -0.75 4.13 3.91 2k8yA4 VAL 138 HB -0.07 -0.00 0.07 -0.04 2.12 2.08 2k8yA4 VAL 138 HG13 -0.21 0.01 0.07 -0.04 0.97 0.79 2k8yA4 VAL 138 HG23 -0.54 0.03 -0.03 -0.04 0.95 0.38 2k8yA4 LEU 139 H -0.03 0.38 -0.09 -0.55 8.37 8.09 2k8yA4 LEU 139 HA 0.13 0.08 0.40 -0.75 4.35 4.20 2k8yA4 LEU 139 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 2k8yA4 LEU 139 HB3 -0.24 -0.01 -0.05 -0.04 1.64 1.30 2k8yA4 LEU 139 HG -0.24 0.03 0.01 -0.04 1.64 1.40 2k8yA4 LEU 139 HD13 0.10 0.03 -0.00 -0.04 0.93 1.02 2k8yA4 LEU 139 HD23 -0.15 -0.03 -0.11 -0.04 0.89 0.56 2k8yA4 GLU 140 H -0.02 0.37 -0.26 -0.55 8.60 8.15 2k8yA4 GLU 140 HA 0.01 0.06 0.40 -0.75 4.29 4.01 2k8yA4 GLU 140 HB2 0.00 0.09 0.07 -0.04 2.09 2.20 2k8yA4 GLU 140 HB3 0.01 -0.09 -0.03 -0.04 1.99 1.84 2k8yA4 GLU 140 HG2 -0.02 0.24 0.07 -0.04 2.34 2.59 2k8yA4 GLU 140 HG3 0.00 -0.07 -0.04 -0.04 2.34 2.20 2k8yA4 LYS 141 H -0.01 0.37 -0.21 -0.55 8.42 8.02 2k8yA4 LYS 141 HA -0.00 -0.05 0.35 -0.75 4.32 3.86 2k8yA4 LYS 141 HB2 -0.01 0.05 0.15 -0.04 1.87 2.02 2k8yA4 LYS 141 HB3 -0.07 0.08 0.17 -0.04 1.79 1.93 2k8yA4 LYS 141 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.34 2k8yA4 LYS 141 HG3 0.00 -0.09 0.05 -0.04 1.46 1.38 2k8yA4 LYS 141 HD2 0.03 0.22 -0.01 -0.04 1.69 1.89 2k8yA4 LYS 141 HD3 0.02 -0.15 -0.17 -0.04 1.68 1.34 2k8yA4 LYS 141 HE2 -0.05 -0.08 0.04 -0.04 2.99 2.85 2k8yA4 LYS 141 HE3 -0.22 -0.04 -0.00 -0.04 2.99 2.69 2k8yA4 ILE 142 H -0.01 0.48 -0.18 -0.55 8.25 7.99 2k8yA4 ILE 142 HA -0.04 0.10 0.52 -0.75 4.18 4.01 2k8yA4 ILE 142 HB -0.04 0.22 0.06 -0.04 1.89 2.08 2k8yA4 ILE 142 HG12 0.11 0.13 0.05 -0.04 1.49 1.73 2k8yA4 ILE 142 HG13 0.06 -0.08 -0.26 -0.04 1.21 0.89 2k8yA4 ILE 142 HG23 -0.11 0.11 -0.18 -0.04 0.93 0.70 2k8yA4 ILE 142 HD13 0.11 -0.05 -0.22 -0.04 0.88 0.67 2k8yA4 ALA 143 H 0.04 0.22 -0.56 -0.55 8.40 7.55 2k8yA4 ALA 143 HA 0.01 0.12 0.76 -0.75 4.34 4.47 2k8yA4 ALA 143 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 2k8yA4 LEU 144 H 0.00 0.46 -0.43 -0.55 8.37 7.86 2k8yA4 LEU 144 HA 0.01 -0.07 0.51 -0.75 4.35 4.04 2k8yA4 LEU 144 HB2 0.00 0.09 0.21 -0.04 1.64 1.91 2k8yA4 LEU 144 HB3 0.00 0.20 0.20 -0.04 1.64 2.00 2k8yA4 LEU 144 HG 0.00 -0.34 0.15 -0.04 1.64 1.41 2k8yA4 LEU 144 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2k8yA4 LEU 144 HD23 0.00 0.04 0.09 -0.04 0.89 0.99 2k8yA4 ILE 145 H 0.00 0.16 -0.85 -0.55 8.25 7.00 2k8yA4 ILE 145 HA -0.00 0.13 0.45 -0.75 4.18 4.01 2k8yA4 ILE 145 HB -0.01 -0.01 -0.03 -0.04 1.89 1.80 2k8yA4 ILE 145 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.36 2k8yA4 ILE 145 HG13 -0.01 -0.02 0.01 -0.04 1.21 1.14 2k8yA4 ILE 145 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.88 2k8yA4 ILE 145 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 2k8yA4 GLU 146 H 0.00 0.22 -0.14 -0.55 8.60 8.14 2k8yA4 GLU 146 HA -0.00 0.07 0.43 -0.75 4.29 4.04 2k8yA4 GLU 146 HB2 0.00 -0.01 0.02 -0.04 2.09 2.07 2k8yA4 GLU 146 HB3 0.00 -0.00 0.08 -0.04 1.99 2.02 2k8yA4 GLU 146 HG2 0.01 0.23 0.14 -0.04 2.34 2.68 2k8yA4 GLU 146 HG3 0.00 -0.04 -0.42 -0.04 2.34 1.84 2k8yA4 LEU 147 H 0.00 0.05 -0.76 -0.55 8.37 7.12 2k8yA4 LEU 147 HA 0.00 0.15 0.32 -0.75 4.35 4.06 2k8yA4 LEU 147 HB2 0.00 0.11 0.32 -0.04 1.64 2.03 2k8yA4 LEU 147 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 2k8yA4 LEU 147 HG 0.00 0.07 -0.42 -0.04 1.64 1.24 2k8yA4 LEU 147 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2k8yA4 LEU 147 HD23 0.00 0.02 0.00 -0.04 0.89 0.88 2k8yA4 LYS 148 H 0.00 0.03 0.07 -0.55 8.42 7.97 2k8yA4 LYS 148 HA 0.00 0.14 0.52 -0.75 4.32 4.23 2k8yA4 LYS 148 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 2k8yA4 LYS 148 HB3 0.01 -0.13 0.10 -0.04 1.79 1.73 2k8yA4 LYS 148 HG2 0.01 0.02 -0.03 -0.04 1.46 1.42 2k8yA4 LYS 148 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 2k8yA4 LYS 148 HD2 0.01 0.16 -0.10 -0.04 1.69 1.72 2k8yA4 LYS 148 HD3 0.01 -0.09 -0.04 -0.04 1.68 1.53 2k8yA4 LYS 148 HE2 0.02 0.23 -0.15 -0.04 2.99 3.05 2k8yA4 LYS 148 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2k8yA4 LYS 149 H 0.00 0.12 0.06 -0.55 8.42 8.04 2k8yA4 LYS 149 HA -0.00 0.22 0.66 -0.75 4.32 4.44 2k8yA4 LYS 149 HB2 -0.00 0.04 -0.03 -0.04 1.87 1.83 2k8yA4 LYS 149 HB3 -0.00 -0.02 0.09 -0.04 1.79 1.82 2k8yA4 LYS 149 HG2 -0.02 0.01 0.15 -0.04 1.46 1.56 2k8yA4 LYS 149 HG3 -0.01 0.04 0.05 -0.04 1.46 1.49 2k8yA4 LYS 149 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2k8yA4 LYS 149 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2k8yA4 LYS 149 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2k8yA4 LYS 149 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 2k8yA4 GLU 150 H 0.00 0.15 -0.37 -0.55 8.60 7.84 2k8yA4 GLU 150 HA 0.01 0.14 0.14 -0.75 4.29 3.83 2k8yA4 GLU 150 HB2 0.01 0.08 -0.01 -0.04 2.09 2.13 2k8yA4 GLU 150 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 2k8yA4 GLU 150 HG2 0.01 -0.13 -0.07 -0.04 2.34 2.11 2k8yA4 GLU 150 HG3 0.01 0.04 -0.09 -0.04 2.34 2.27