============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 2 0.900 -20.092 -15.131 -23.503 -99.200 -91.000 HIS 3 0.900 -25.876 -11.942 -18.761 -99.200 -91.000 HIS 4 0.900 -17.943 -9.783 -19.025 -99.200 -91.000 HIS 5 0.900 -22.377 -3.950 -19.753 -99.200 -91.000 HIS 6 0.900 -17.908 -3.963 -13.877 -99.200 -91.000 HIS 7 0.900 -25.473 -0.672 -14.346 -99.200 -91.000 HIS 12 0.900 -21.683 6.641 -1.947 -99.200 -91.000 PHE 19 1.000 -3.585 7.844 -8.854 -99.200 -91.000 HIS 22 0.900 -10.328 -4.334 -11.380 -99.200 -91.000 HIS 24 0.900 -1.464 -0.856 -6.768 -99.200 -91.000 TRP 25 1.040 -6.751 2.054 -7.086 -99.200 -91.000 TRP6 25 1.020 -4.466 2.578 -6.871 -99.200 -91.000 HIS 47 0.900 -4.411 9.229 -3.313 -99.200 -91.000 TRP 50 1.040 2.048 20.138 -3.377 -99.200 -91.000 TRP6 50 1.020 1.137 21.747 -1.911 -99.200 -91.000 PHE 61 1.000 -1.401 2.139 -11.161 -99.200 -91.000 HIS 72 0.900 -4.818 -12.379 -9.643 -99.200 -91.000 PHE 74 1.000 0.791 -5.491 -4.838 -99.200 -91.000 PHE 90 1.000 1.461 9.842 8.719 -99.200 -91.000 TYR 96 0.840 7.307 9.922 2.756 -99.200 -91.000 PHE 102 1.000 4.665 -2.578 -1.780 -99.200 -91.000 HIS 110 0.900 5.934 -4.601 6.415 -99.200 -91.000 TYR 122 0.840 10.781 12.631 -0.010 -99.200 -91.000 TYR 124 0.840 7.194 3.135 2.927 -99.200 -91.000 PHE 125 1.000 8.236 11.647 -4.174 -99.200 -91.000 TYR 126 0.840 6.406 3.381 -5.805 -99.200 -91.000 PHE 148 1.000 7.507 -9.815 5.832 -99.200 -91.000 HIS 152 0.900 20.130 -9.103 9.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8vA31 MET 1 HA -0.04 -0.14 0.22 -0.75 4.52 3.80 2k8vA31 MET 1 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.11 2k8vA31 MET 1 HB3 -0.06 0.02 -0.05 -0.04 2.03 1.90 2k8vA31 MET 1 HG2 -0.22 -0.02 -0.04 -0.04 2.63 2.31 2k8vA31 MET 1 HG3 -0.08 -0.02 0.01 -0.04 2.56 2.43 2k8vA31 MET 1 HE3 -0.03 -0.01 -0.02 -0.04 2.10 2.01 2k8vA31 HIS 2 H 0.03 -0.04 0.10 -0.55 8.41 7.96 2k8vA31 HIS 2 HA 0.04 0.25 0.91 -0.75 4.63 5.07 2k8vA31 HIS 2 HB2 0.06 0.03 -0.08 -0.04 3.26 3.24 2k8vA31 HIS 2 HB3 0.12 -0.06 0.04 -0.04 3.20 3.26 2k8vA31 HIS 2 HD2 0.04 0.01 -0.02 -0.04 6.97 6.95 2k8vA31 HIS 2 HE1 0.07 -0.02 0.00 -0.04 7.75 7.76 2k8vA31 HIS 3 H 0.16 -0.01 0.15 -0.55 8.41 8.16 2k8vA31 HIS 3 HA 0.18 0.09 0.56 -0.75 4.63 4.71 2k8vA31 HIS 3 HB2 0.05 0.02 0.01 -0.04 3.26 3.30 2k8vA31 HIS 3 HB3 0.06 0.02 0.10 -0.04 3.20 3.33 2k8vA31 HIS 3 HD2 0.07 -0.02 0.12 -0.04 6.97 7.10 2k8vA31 HIS 3 HE1 0.05 0.02 0.04 -0.04 7.75 7.81 2k8vA31 HIS 4 H 0.05 0.21 0.12 -0.55 8.41 8.24 2k8vA31 HIS 4 HA 0.07 0.17 0.87 -0.75 4.63 4.98 2k8vA31 HIS 4 HB2 0.07 -0.02 0.01 -0.04 3.26 3.28 2k8vA31 HIS 4 HB3 0.01 0.07 -0.17 -0.04 3.20 3.07 2k8vA31 HIS 4 HD2 0.09 -0.03 0.07 -0.04 6.97 7.05 2k8vA31 HIS 4 HE1 0.08 -0.01 0.06 -0.04 7.75 7.84 2k8vA31 HIS 5 H 0.23 0.24 -0.03 -0.55 8.41 8.30 2k8vA31 HIS 5 HA -0.08 0.19 0.97 -0.75 4.63 4.96 2k8vA31 HIS 5 HB2 0.05 -0.05 -0.03 -0.04 3.26 3.19 2k8vA31 HIS 5 HB3 0.10 0.00 -0.01 -0.04 3.20 3.26 2k8vA31 HIS 5 HD2 -0.03 -0.01 -0.10 -0.04 6.97 6.78 2k8vA31 HIS 5 HE1 -0.08 0.00 -0.01 -0.04 7.75 7.62 2k8vA31 HIS 6 H -0.47 0.25 0.11 -0.55 8.41 7.75 2k8vA31 HIS 6 HA -0.02 0.16 0.94 -0.75 4.63 4.96 2k8vA31 HIS 6 HB2 -0.04 -0.01 -0.04 -0.04 3.26 3.13 2k8vA31 HIS 6 HB3 -0.01 0.03 -0.11 -0.04 3.20 3.07 2k8vA31 HIS 6 HD2 0.01 0.04 -0.09 -0.04 6.97 6.89 2k8vA31 HIS 6 HE1 -0.05 -0.01 0.03 -0.04 7.75 7.68 2k8vA31 HIS 7 H -0.22 0.20 -0.01 -0.55 8.41 7.84 2k8vA31 HIS 7 HA -0.01 0.17 0.76 -0.75 4.63 4.80 2k8vA31 HIS 7 HB2 0.00 0.01 0.04 -0.04 3.26 3.27 2k8vA31 HIS 7 HB3 -0.04 0.06 -0.14 -0.04 3.20 3.04 2k8vA31 HIS 7 HD2 0.09 -0.01 -0.28 -0.04 6.97 6.73 2k8vA31 HIS 7 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 2k8vA31 MET 8 H 0.05 0.31 0.08 -0.55 8.47 8.37 2k8vA31 MET 8 HA 0.01 0.15 0.66 -0.75 4.52 4.58 2k8vA31 MET 8 HB2 -0.03 0.01 -0.11 -0.04 2.15 1.98 2k8vA31 MET 8 HB3 -0.02 -0.12 0.04 -0.04 2.03 1.89 2k8vA31 MET 8 HG2 -0.07 0.08 0.13 -0.04 2.63 2.73 2k8vA31 MET 8 HG3 -0.16 -0.05 -0.36 -0.04 2.56 1.95 2k8vA31 MET 8 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.97 2k8vA31 SER 9 H -0.01 0.06 0.13 -0.55 8.46 8.10 2k8vA31 SER 9 HA -0.05 0.18 0.72 -0.75 4.49 4.59 2k8vA31 SER 9 HB2 -0.07 -0.13 0.14 -0.04 3.95 3.85 2k8vA31 SER 9 HB3 -0.23 0.15 -0.03 -0.04 3.93 3.78 2k8vA31 ASP 10 H -0.05 -0.05 0.08 -0.55 8.40 7.84 2k8vA31 ASP 10 HA -0.02 -0.09 0.40 -0.75 4.63 4.17 2k8vA31 ASP 10 HB2 -0.03 0.20 -0.39 -0.04 2.71 2.45 2k8vA31 ASP 10 HB3 -0.02 0.00 0.06 -0.04 2.70 2.70 2k8vA31 GLY 11 H 0.00 0.01 0.07 -0.55 8.43 7.97 2k8vA31 GLY 11 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 2k8vA31 GLY 11 HA3 -0.02 0.13 0.46 -0.51 4.01 4.07 2k8vA31 HIS 12 H 0.11 0.15 -0.00 -0.55 8.41 8.12 2k8vA31 HIS 12 HA -0.00 0.15 0.62 -0.75 4.63 4.65 2k8vA31 HIS 12 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.32 2k8vA31 HIS 12 HB3 -0.00 0.04 0.04 -0.04 3.20 3.24 2k8vA31 HIS 12 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 2k8vA31 HIS 12 HE1 0.00 -0.09 -0.08 -0.04 7.75 7.55 2k8vA31 ASN 13 H 0.00 0.15 -0.10 -0.55 8.53 8.04 2k8vA31 ASN 13 HA 0.02 0.15 0.59 -0.75 4.76 4.76 2k8vA31 ASN 13 HB2 0.02 -0.09 -0.00 -0.04 2.88 2.76 2k8vA31 ASN 13 HB3 0.00 0.02 0.05 -0.04 2.79 2.83 2k8vA31 ASN 13 HD21 0.04 -0.25 -0.32 -0.04 7.03 6.47 2k8vA31 ASN 13 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 2k8vA31 GLY 14 H -0.00 0.17 0.07 -0.55 8.43 8.12 2k8vA31 GLY 14 HA2 -0.04 0.03 0.41 -0.51 4.01 3.89 2k8vA31 GLY 14 HA3 -0.04 0.10 0.47 -0.51 4.01 4.03 2k8vA31 LEU 15 H -0.09 0.22 0.16 -0.55 8.37 8.12 2k8vA31 LEU 15 HA 0.01 0.25 0.63 -0.75 4.35 4.48 2k8vA31 LEU 15 HB2 0.00 0.02 -0.13 -0.04 1.64 1.49 2k8vA31 LEU 15 HB3 0.11 -0.17 0.05 -0.04 1.64 1.60 2k8vA31 LEU 15 HG 0.04 0.05 -0.35 -0.04 1.64 1.34 2k8vA31 LEU 15 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2k8vA31 LEU 15 HD23 0.17 -0.01 0.20 -0.04 0.89 1.21 2k8vA31 GLY 16 H -0.24 0.16 0.05 -0.55 8.43 7.85 2k8vA31 GLY 16 HA2 -1.40 0.10 0.34 -0.51 4.01 2.54 2k8vA31 GLY 16 HA3 -3.38 -0.03 0.36 -0.51 4.01 0.45 2k8vA31 LYS 17 H -0.51 0.84 0.24 -0.55 8.42 8.43 2k8vA31 LYS 17 HA -0.18 0.17 0.78 -0.75 4.32 4.34 2k8vA31 LYS 17 HB2 -0.18 0.02 0.11 -0.04 1.87 1.77 2k8vA31 LYS 17 HB3 -0.13 0.04 0.13 -0.04 1.79 1.79 2k8vA31 LYS 17 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.34 2k8vA31 LYS 17 HG3 -0.07 -0.09 -0.29 -0.04 1.46 0.98 2k8vA31 LYS 17 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.56 2k8vA31 LYS 17 HD3 -0.03 0.05 -0.04 -0.04 1.68 1.62 2k8vA31 LYS 17 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.80 2k8vA31 LYS 17 HE3 -0.06 -0.11 -0.05 -0.04 2.99 2.73 2k8vA31 GLY 18 H -0.32 0.07 -0.26 -0.55 8.43 7.38 2k8vA31 GLY 18 HA2 -0.13 0.11 0.25 -0.51 4.01 3.72 2k8vA31 GLY 18 HA3 -0.34 0.12 0.39 -0.51 4.01 3.67 2k8vA31 PHE 19 H -0.63 -0.04 -0.12 -0.55 8.34 6.99 2k8vA31 PHE 19 HA -0.02 0.17 0.37 -0.75 4.62 4.39 2k8vA31 PHE 19 HB2 -0.44 -0.12 0.05 -0.04 3.15 2.59 2k8vA31 PHE 19 HB3 -0.36 -0.00 -0.09 -0.04 3.06 2.57 2k8vA31 PHE 19 HD2 -0.88 0.01 -0.18 -0.04 7.28 6.19 2k8vA31 PHE 19 HE2 -0.63 0.12 -0.05 -0.04 7.38 6.77 2k8vA31 PHE 19 HZ -0.38 0.03 -0.09 -0.04 7.32 6.84 2k8vA31 GLY 20 H 0.34 -0.03 -0.09 -0.55 8.43 8.10 2k8vA31 GLY 20 HA2 0.28 0.29 0.65 -0.51 4.01 4.72 2k8vA31 GLY 20 HA3 0.58 -0.03 0.13 -0.51 4.01 4.17 2k8vA31 ASP 21 H 0.53 0.07 0.02 -0.55 8.40 8.47 2k8vA31 ASP 21 HA 0.20 0.11 0.32 -0.75 4.63 4.50 2k8vA31 ASP 21 HB2 0.13 0.27 -0.30 -0.04 2.71 2.77 2k8vA31 ASP 21 HB3 0.07 -0.02 -0.00 -0.04 2.70 2.70 2k8vA31 HIS 22 H 0.22 0.24 0.08 -0.55 8.41 8.40 2k8vA31 HIS 22 HA 0.15 0.03 0.70 -0.75 4.63 4.75 2k8vA31 HIS 22 HB2 -0.02 0.01 0.13 -0.04 3.26 3.34 2k8vA31 HIS 22 HB3 0.04 0.05 0.11 -0.04 3.20 3.35 2k8vA31 HIS 22 HD2 0.04 -0.03 0.12 -0.04 6.97 7.05 2k8vA31 HIS 22 HE1 -0.07 0.07 0.05 -0.04 7.75 7.76 2k8vA31 ILE 23 H -0.50 0.11 0.14 -0.55 8.25 7.45 2k8vA31 ILE 23 HA -0.42 0.39 0.85 -0.75 4.18 4.24 2k8vA31 ILE 23 HB -0.99 -0.16 0.08 -0.04 1.89 0.78 2k8vA31 ILE 23 HG12 -0.24 0.09 -0.40 -0.04 1.49 0.90 2k8vA31 ILE 23 HG13 -0.34 0.33 -0.76 -0.04 1.21 0.39 2k8vA31 ILE 23 HG23 -1.05 0.07 -0.11 -0.04 0.93 -0.19 2k8vA31 ILE 23 HD13 0.28 -0.02 -0.35 -0.04 0.88 0.76 2k8vA31 HIS 24 H -2.33 0.22 0.09 -0.55 8.41 5.84 2k8vA31 HIS 24 HA -0.47 0.18 0.57 -0.75 4.63 4.17 2k8vA31 HIS 24 HB2 -1.20 0.01 0.13 -0.04 3.26 2.16 2k8vA31 HIS 24 HB3 -0.46 0.13 0.15 -0.04 3.20 2.98 2k8vA31 HIS 24 HD2 0.04 0.08 -0.21 -0.04 6.97 6.83 2k8vA31 HIS 24 HE1 0.41 -0.01 -0.07 -0.04 7.75 8.04 2k8vA31 TRP 25 H -0.71 -0.05 -0.76 -0.55 7.97 5.91 2k8vA31 TRP 25 HA 0.01 -0.06 0.54 -0.75 4.62 4.37 2k8vA31 TRP 25 HB2 -0.01 0.08 0.00 -0.04 3.23 3.27 2k8vA31 TRP 25 HB3 -0.00 0.13 0.17 -0.04 3.23 3.49 2k8vA31 TRP 25 HD1 -0.01 0.16 0.05 -0.04 7.22 7.38 2k8vA31 TRP 25 HE1 0.00 0.27 0.22 -0.04 10.20 10.66 2k8vA31 TRP 25 HE3 -0.01 0.31 -0.15 -0.04 7.59 7.70 2k8vA31 TRP 25 HZ2 -0.48 0.00 -0.01 -0.04 7.44 6.91 2k8vA31 TRP 25 HZ3 -0.09 0.09 -0.05 -0.04 7.13 7.04 2k8vA31 TRP 25 HH2 -0.68 0.04 -0.05 -0.04 7.19 6.46 2k8vA31 ARG 26 H -0.14 -0.11 -0.00 -0.55 8.46 7.66 2k8vA31 ARG 26 HA 0.12 0.04 0.34 -0.75 4.34 4.09 2k8vA31 ARG 26 HB2 0.05 0.01 0.06 -0.04 1.90 1.98 2k8vA31 ARG 26 HB3 -0.03 0.02 0.15 -0.04 1.80 1.90 2k8vA31 ARG 26 HG2 0.01 0.07 -0.05 -0.04 1.67 1.66 2k8vA31 ARG 26 HG3 0.01 0.01 -0.30 -0.04 1.67 1.35 2k8vA31 ARG 26 HD2 0.00 -0.04 -0.14 -0.04 3.22 3.00 2k8vA31 ARG 26 HD3 0.04 -0.03 0.11 -0.04 3.22 3.30 2k8vA31 THR 27 H 0.04 0.13 -0.52 -0.55 8.28 7.38 2k8vA31 THR 27 HA 0.05 0.07 0.35 -0.75 4.39 4.10 2k8vA31 THR 27 HB 0.02 -0.35 -0.05 -0.04 4.32 3.90 2k8vA31 THR 27 HG23 0.02 0.02 0.18 -0.04 1.22 1.40 2k8vA31 LEU 28 H 0.03 0.14 0.14 -0.55 8.37 8.14 2k8vA31 LEU 28 HA 0.02 0.28 0.59 -0.75 4.35 4.49 2k8vA31 LEU 28 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 2k8vA31 LEU 28 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 2k8vA31 LEU 28 HG 0.01 0.04 -0.05 -0.04 1.64 1.61 2k8vA31 LEU 28 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.62 2k8vA31 LEU 28 HD23 0.00 0.00 -0.03 -0.04 0.89 0.83 2k8vA31 GLU 29 H 0.02 0.09 0.06 -0.55 8.60 8.22 2k8vA31 GLU 29 HA 0.01 0.15 0.39 -0.75 4.29 4.09 2k8vA31 GLU 29 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2k8vA31 GLU 29 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 2k8vA31 GLU 29 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 2k8vA31 GLU 29 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2k8vA31 ASP 30 H 0.01 0.07 -0.21 -0.55 8.40 7.73 2k8vA31 ASP 30 HA 0.00 0.08 0.34 -0.75 4.63 4.30 2k8vA31 ASP 30 HB2 0.01 -0.04 -0.04 -0.04 2.71 2.59 2k8vA31 ASP 30 HB3 0.00 0.08 -0.14 -0.04 2.70 2.60 2k8vA31 GLY 31 H 0.01 0.10 -0.81 -0.55 8.43 7.19 2k8vA31 GLY 31 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 2k8vA31 GLY 31 HA3 0.01 0.19 0.19 -0.51 4.01 3.89 2k8vA31 LYS 32 H 0.01 0.43 -0.24 -0.55 8.42 8.07 2k8vA31 LYS 32 HA 0.01 0.05 0.38 -0.75 4.32 4.01 2k8vA31 LYS 32 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 2k8vA31 LYS 32 HB3 0.01 0.06 0.10 -0.04 1.79 1.92 2k8vA31 LYS 32 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 2k8vA31 LYS 32 HG3 0.01 0.00 -0.03 -0.04 1.46 1.40 2k8vA31 LYS 32 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2k8vA31 LYS 32 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 2k8vA31 LYS 32 HE2 0.01 0.02 -0.26 -0.04 2.99 2.71 2k8vA31 LYS 32 HE3 0.01 0.02 -0.10 -0.04 2.99 2.88 2k8vA31 LYS 33 H 0.01 0.35 -0.17 -0.55 8.42 8.06 2k8vA31 LYS 33 HA 0.01 0.08 0.40 -0.75 4.32 4.05 2k8vA31 LYS 33 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 2k8vA31 LYS 33 HB3 0.01 0.06 0.10 -0.04 1.79 1.91 2k8vA31 LYS 33 HG2 0.01 0.01 -0.07 -0.04 1.46 1.36 2k8vA31 LYS 33 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2k8vA31 LYS 33 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 2k8vA31 LYS 33 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.61 2k8vA31 LYS 33 HE2 0.00 0.00 -0.09 -0.04 2.99 2.87 2k8vA31 LYS 33 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 2k8vA31 GLU 34 H 0.01 0.45 -0.18 -0.55 8.60 8.33 2k8vA31 GLU 34 HA 0.01 0.03 0.49 -0.75 4.29 4.06 2k8vA31 GLU 34 HB2 0.01 -0.01 0.09 -0.04 2.09 2.14 2k8vA31 GLU 34 HB3 0.01 0.06 0.10 -0.04 1.99 2.13 2k8vA31 GLU 34 HG2 0.03 0.09 -0.17 -0.04 2.34 2.25 2k8vA31 GLU 34 HG3 0.02 -0.08 0.03 -0.04 2.34 2.28 2k8vA31 ALA 35 H 0.02 0.55 -0.17 -0.55 8.40 8.25 2k8vA31 ALA 35 HA 0.03 -0.03 0.32 -0.75 4.34 3.91 2k8vA31 ALA 35 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2k8vA31 ALA 36 H 0.02 0.17 -0.90 -0.55 8.40 7.13 2k8vA31 ALA 36 HA 0.02 0.06 0.43 -0.75 4.34 4.10 2k8vA31 ALA 36 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 2k8vA31 ALA 37 H 0.01 0.26 -0.01 -0.55 8.40 8.12 2k8vA31 ALA 37 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2k8vA31 ALA 37 HB3 0.01 -0.01 0.16 -0.04 1.41 1.52 2k8vA31 SER 38 H 0.01 0.23 0.06 -0.55 8.46 8.21 2k8vA31 SER 38 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 2k8vA31 SER 38 HB2 0.02 0.02 0.06 -0.04 3.95 4.01 2k8vA31 SER 38 HB3 0.01 0.10 -0.10 -0.04 3.93 3.90 2k8vA31 GLY 39 H 0.02 0.04 -0.76 -0.55 8.43 7.18 2k8vA31 GLY 39 HA2 0.03 0.20 0.35 -0.51 4.01 4.08 2k8vA31 GLY 39 HA3 0.03 0.01 0.52 -0.51 4.01 4.05 2k8vA31 LEU 40 H 0.03 0.07 0.08 -0.55 8.37 8.01 2k8vA31 LEU 40 HA 0.05 0.19 0.96 -0.75 4.35 4.79 2k8vA31 LEU 40 HB2 0.05 0.33 -0.07 -0.04 1.64 1.92 2k8vA31 LEU 40 HB3 0.02 0.04 -0.08 -0.04 1.64 1.59 2k8vA31 LEU 40 HG 0.03 -0.18 -0.06 -0.04 1.64 1.39 2k8vA31 LEU 40 HD13 0.06 0.02 -0.35 -0.04 0.93 0.62 2k8vA31 LEU 40 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 2k8vA31 PRO 41 HA 0.04 -0.03 0.42 -0.51 4.44 4.37 2k8vA31 PRO 41 HB2 0.11 0.04 0.05 -0.04 2.28 2.45 2k8vA31 PRO 41 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 2k8vA31 PRO 41 HG2 0.29 -0.01 0.02 -0.04 2.03 2.30 2k8vA31 PRO 41 HG3 0.13 -0.08 0.01 -0.04 2.03 2.06 2k8vA31 PRO 41 HD2 0.09 0.56 0.45 -0.04 3.68 4.74 2k8vA31 PRO 41 HD3 0.07 0.02 0.28 -0.04 3.65 3.98 2k8vA31 LEU 42 H -0.00 0.25 0.02 -0.55 8.37 8.09 2k8vA31 LEU 42 HA 0.01 0.14 0.84 -0.75 4.35 4.59 2k8vA31 LEU 42 HB2 -0.04 -0.05 -0.04 -0.04 1.64 1.47 2k8vA31 LEU 42 HB3 -0.07 -0.00 -0.12 -0.04 1.64 1.41 2k8vA31 LEU 42 HG -0.00 0.08 -0.13 -0.04 1.64 1.55 2k8vA31 LEU 42 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 2k8vA31 LEU 42 HD23 -0.01 -0.03 -0.15 -0.04 0.89 0.66 2k8vA31 MET 43 H -0.10 0.67 0.21 -0.55 8.47 8.70 2k8vA31 MET 43 HA -0.66 0.21 0.90 -0.75 4.52 4.21 2k8vA31 MET 43 HB2 -0.56 0.01 -0.08 -0.04 2.15 1.48 2k8vA31 MET 43 HB3 -0.26 -0.14 0.11 -0.04 2.03 1.70 2k8vA31 MET 43 HG2 -1.25 -0.09 -0.06 -0.04 2.63 1.19 2k8vA31 MET 43 HG3 -0.70 -0.03 -0.12 -0.04 2.56 1.67 2k8vA31 MET 43 HE3 -1.55 0.00 -0.22 -0.04 2.10 0.28 2k8vA31 VAL 44 H -0.33 0.38 0.07 -0.55 8.24 7.82 2k8vA31 VAL 44 HA -0.09 0.39 0.71 -0.75 4.13 4.39 2k8vA31 VAL 44 HB -0.19 0.08 0.27 -0.04 2.12 2.24 2k8vA31 VAL 44 HG13 -0.07 0.01 0.01 -0.04 0.97 0.87 2k8vA31 VAL 44 HG23 -0.13 -0.05 -0.10 -0.04 0.95 0.63 2k8vA31 ILE 45 H -0.05 0.53 0.12 -0.55 8.25 8.31 2k8vA31 ILE 45 HA -0.05 -0.02 0.80 -0.75 4.18 4.16 2k8vA31 ILE 45 HB 0.26 0.06 0.15 -0.04 1.89 2.32 2k8vA31 ILE 45 HG12 -0.15 -0.03 -0.06 -0.04 1.49 1.22 2k8vA31 ILE 45 HG13 -0.33 0.02 -0.19 -0.04 1.21 0.67 2k8vA31 ILE 45 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 2k8vA31 ILE 45 HD13 -0.15 -0.03 -0.05 -0.04 0.88 0.61 2k8vA31 ILE 46 H 0.03 0.56 0.19 -0.55 8.25 8.48 2k8vA31 ILE 46 HA 0.17 0.44 1.08 -0.75 4.18 5.13 2k8vA31 ILE 46 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 2k8vA31 ILE 46 HG12 0.04 -0.11 -0.10 -0.04 1.49 1.28 2k8vA31 ILE 46 HG13 0.01 -0.10 -0.42 -0.04 1.21 0.66 2k8vA31 ILE 46 HG23 0.04 -0.08 -0.18 -0.04 0.93 0.67 2k8vA31 ILE 46 HD13 0.01 -0.00 0.11 -0.04 0.88 0.96 2k8vA31 HIS 47 H 0.17 0.34 0.16 -0.55 8.41 8.54 2k8vA31 HIS 47 HA -0.02 0.48 0.85 -0.75 4.63 5.19 2k8vA31 HIS 47 HB2 -0.01 -0.03 -0.05 -0.04 3.26 3.12 2k8vA31 HIS 47 HB3 -0.03 -0.01 -0.25 -0.04 3.20 2.87 2k8vA31 HIS 47 HD2 0.08 -0.01 -0.09 -0.04 6.97 6.91 2k8vA31 HIS 47 HE1 -0.09 -0.01 -0.23 -0.04 7.75 7.38 2k8vA31 LYS 48 H -0.02 0.35 0.06 -0.55 8.42 8.26 2k8vA31 LYS 48 HA -0.18 0.07 1.05 -0.75 4.32 4.50 2k8vA31 LYS 48 HB2 -0.11 -0.08 0.17 -0.04 1.87 1.81 2k8vA31 LYS 48 HB3 -0.15 0.20 0.11 -0.04 1.79 1.91 2k8vA31 LYS 48 HG2 -0.15 -0.01 0.08 -0.04 1.46 1.33 2k8vA31 LYS 48 HG3 -0.17 -0.05 0.18 -0.04 1.46 1.38 2k8vA31 LYS 48 HD2 -0.13 -0.07 -0.04 -0.04 1.69 1.40 2k8vA31 LYS 48 HD3 -0.13 -0.01 -0.21 -0.04 1.68 1.29 2k8vA31 LYS 48 HE2 -0.21 0.03 -0.12 -0.04 2.99 2.64 2k8vA31 LYS 48 HE3 -0.18 0.04 -0.18 -0.04 2.99 2.63 2k8vA31 SER 49 H -0.17 0.04 0.19 -0.55 8.46 7.98 2k8vA31 SER 49 HA -0.27 0.02 0.36 -0.75 4.49 3.84 2k8vA31 SER 49 HB2 -0.41 0.34 -0.35 -0.04 3.95 3.50 2k8vA31 SER 49 HB3 -1.09 -0.12 0.16 -0.04 3.93 2.84 2k8vA31 TRP 50 H -0.78 0.14 0.10 -0.55 7.97 6.89 2k8vA31 TRP 50 HA 0.02 0.09 0.39 -0.75 4.62 4.37 2k8vA31 TRP 50 HB2 0.03 -0.00 0.14 -0.04 3.23 3.36 2k8vA31 TRP 50 HB3 0.02 0.03 0.11 -0.04 3.23 3.35 2k8vA31 TRP 50 HD1 0.05 -0.06 0.14 -0.04 7.22 7.31 2k8vA31 TRP 50 HE1 0.06 0.01 0.03 -0.04 10.20 10.27 2k8vA31 TRP 50 HE3 0.01 -0.00 0.06 -0.04 7.59 7.62 2k8vA31 TRP 50 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 2k8vA31 TRP 50 HZ3 0.01 0.02 0.03 -0.04 7.13 7.15 2k8vA31 TRP 50 HH2 0.02 0.03 0.02 -0.04 7.19 7.21 2k8vA31 CYS 51 H 0.05 0.82 0.17 -0.55 8.50 9.00 2k8vA31 CYS 51 HA 0.02 0.05 0.44 -0.75 4.58 4.33 2k8vA31 CYS 51 HB2 -0.03 -0.16 0.01 -0.04 2.97 2.75 2k8vA31 CYS 51 HB3 -0.01 0.28 0.00 -0.04 2.97 3.21 2k8vA31 GLY 52 H 0.10 0.32 0.30 -0.55 8.43 8.61 2k8vA31 GLY 52 HA2 0.08 0.09 0.42 -0.51 4.01 4.09 2k8vA31 GLY 52 HA3 0.09 0.14 0.39 -0.51 4.01 4.12 2k8vA31 ALA 53 H -0.15 0.17 -0.27 -0.55 8.40 7.60 2k8vA31 ALA 53 HA -0.13 -0.04 0.28 -0.75 4.34 3.70 2k8vA31 ALA 53 HB3 -0.29 0.04 -0.08 -0.04 1.41 1.04 2k8vA31 CYS 54 H -0.05 0.48 -0.75 -0.55 8.50 7.63 2k8vA31 CYS 54 HA -0.54 0.10 0.68 -0.75 4.58 4.06 2k8vA31 CYS 54 HB2 0.15 0.16 0.01 -0.04 2.97 3.25 2k8vA31 CYS 54 HB3 0.49 -0.02 -0.01 -0.04 2.97 3.38 2k8vA31 LYS 55 H 0.03 0.23 -0.07 -0.55 8.42 8.05 2k8vA31 LYS 55 HA 0.08 0.13 0.54 -0.75 4.32 4.32 2k8vA31 LYS 55 HB2 0.07 0.00 0.13 -0.04 1.87 2.04 2k8vA31 LYS 55 HB3 0.05 0.03 0.11 -0.04 1.79 1.93 2k8vA31 LYS 55 HG2 0.05 0.01 0.07 -0.04 1.46 1.56 2k8vA31 LYS 55 HG3 0.06 0.01 0.00 -0.04 1.46 1.49 2k8vA31 LYS 55 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 2k8vA31 LYS 55 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 2k8vA31 LYS 55 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2k8vA31 LYS 55 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 2k8vA31 ALA 56 H 0.01 0.63 0.06 -0.55 8.40 8.55 2k8vA31 ALA 56 HA 0.03 0.15 0.47 -0.75 4.34 4.24 2k8vA31 ALA 56 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2k8vA31 LEU 57 H -0.06 0.15 -0.83 -0.55 8.37 7.08 2k8vA31 LEU 57 HA 0.04 -0.16 0.70 -0.75 4.35 4.18 2k8vA31 LEU 57 HB2 -0.58 0.20 0.13 -0.04 1.64 1.35 2k8vA31 LEU 57 HB3 -0.56 -0.05 -0.00 -0.04 1.64 0.99 2k8vA31 LEU 57 HG -0.49 0.15 0.03 -0.04 1.64 1.28 2k8vA31 LEU 57 HD13 -0.03 -0.06 0.02 -0.04 0.93 0.82 2k8vA31 LEU 57 HD23 -0.09 -0.18 -0.15 -0.04 0.89 0.43 2k8vA31 LYS 58 H 0.12 0.28 -0.31 -0.55 8.42 7.96 2k8vA31 LYS 58 HA 0.28 0.09 0.40 -0.75 4.32 4.34 2k8vA31 LYS 58 HB2 0.13 0.10 0.21 -0.04 1.87 2.27 2k8vA31 LYS 58 HB3 0.08 0.01 0.08 -0.04 1.79 1.92 2k8vA31 LYS 58 HG2 0.03 0.13 0.01 -0.04 1.46 1.59 2k8vA31 LYS 58 HG3 0.10 -0.16 -0.21 -0.04 1.46 1.15 2k8vA31 LYS 58 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2k8vA31 LYS 58 HD3 0.07 0.01 0.00 -0.04 1.68 1.73 2k8vA31 LYS 58 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 2k8vA31 LYS 58 HE3 0.05 0.04 0.04 -0.04 2.99 3.07 2k8vA31 PRO 59 HA 0.06 0.14 0.45 -0.51 4.44 4.58 2k8vA31 PRO 59 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 2k8vA31 PRO 59 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 2k8vA31 PRO 59 HG2 0.05 0.01 -0.01 -0.04 2.03 2.04 2k8vA31 PRO 59 HG3 0.04 0.05 0.06 -0.04 2.03 2.14 2k8vA31 PRO 59 HD2 0.08 0.03 -0.09 -0.04 3.68 3.65 2k8vA31 PRO 59 HD3 0.07 0.15 0.17 -0.04 3.65 3.99 2k8vA31 LYS 60 H 0.09 0.12 -0.58 -0.55 8.42 7.49 2k8vA31 LYS 60 HA 0.05 0.17 0.70 -0.75 4.32 4.48 2k8vA31 LYS 60 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 2k8vA31 LYS 60 HB3 0.07 0.42 0.42 -0.04 1.79 2.65 2k8vA31 LYS 60 HG2 0.06 -0.29 0.11 -0.04 1.46 1.29 2k8vA31 LYS 60 HG3 0.09 0.03 -0.24 -0.04 1.46 1.29 2k8vA31 LYS 60 HD2 0.02 -0.11 -0.12 -0.04 1.69 1.44 2k8vA31 LYS 60 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 2k8vA31 LYS 60 HE2 0.04 0.08 0.05 -0.04 2.99 3.11 2k8vA31 LYS 60 HE3 0.03 -0.07 0.00 -0.04 2.99 2.91 2k8vA31 PHE 61 H 0.21 0.23 0.20 -0.55 8.34 8.43 2k8vA31 PHE 61 HA 0.04 -0.11 0.37 -0.75 4.62 4.16 2k8vA31 PHE 61 HB2 -0.01 -0.22 0.23 -0.04 3.15 3.11 2k8vA31 PHE 61 HB3 0.14 0.30 -0.03 -0.04 3.06 3.43 2k8vA31 PHE 61 HD2 0.14 -0.01 -0.35 -0.04 7.28 7.02 2k8vA31 PHE 61 HE2 0.26 -0.02 -0.07 -0.04 7.38 7.52 2k8vA31 PHE 61 HZ -0.33 0.00 -0.06 -0.04 7.32 6.89 2k8vA31 ALA 62 H 0.16 0.11 -0.92 -0.55 8.40 7.20 2k8vA31 ALA 62 HA 0.13 0.05 0.51 -0.75 4.34 4.28 2k8vA31 ALA 62 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 2k8vA31 GLU 63 H -0.01 0.78 -0.47 -0.55 8.60 8.35 2k8vA31 GLU 63 HA -0.04 0.08 0.51 -0.75 4.29 4.09 2k8vA31 GLU 63 HB2 -0.02 0.19 0.17 -0.04 2.09 2.39 2k8vA31 GLU 63 HB3 -0.08 -0.10 -0.04 -0.04 1.99 1.73 2k8vA31 GLU 63 HG2 -0.02 0.02 0.11 -0.04 2.34 2.41 2k8vA31 GLU 63 HG3 -0.02 -0.00 0.05 -0.04 2.34 2.32 2k8vA31 SER 64 H -0.27 1.02 -0.29 -0.55 8.46 8.37 2k8vA31 SER 64 HA -0.37 -0.05 0.33 -0.75 4.49 3.64 2k8vA31 SER 64 HB2 -0.51 0.22 0.03 -0.04 3.95 3.65 2k8vA31 SER 64 HB3 -0.61 -0.14 0.02 -0.04 3.93 3.16 2k8vA31 THR 65 H -0.10 0.25 -1.28 -0.55 8.28 6.61 2k8vA31 THR 65 HA -0.06 0.05 0.28 -0.75 4.39 3.91 2k8vA31 THR 65 HB -0.03 -0.00 0.01 -0.04 4.32 4.26 2k8vA31 THR 65 HG23 0.00 0.00 0.04 -0.04 1.22 1.23 2k8vA31 GLU 66 H -0.09 0.36 -0.24 -0.55 8.60 8.08 2k8vA31 GLU 66 HA -0.06 0.15 0.60 -0.75 4.29 4.23 2k8vA31 GLU 66 HB2 -0.05 0.07 0.12 -0.04 2.09 2.18 2k8vA31 GLU 66 HB3 -0.06 0.01 -0.04 -0.04 1.99 1.85 2k8vA31 GLU 66 HG2 -0.03 -0.01 0.10 -0.04 2.34 2.36 2k8vA31 GLU 66 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 2k8vA31 ILE 67 H -0.16 0.02 -0.24 -0.55 8.25 7.33 2k8vA31 ILE 67 HA -0.09 0.04 0.43 -0.75 4.18 3.80 2k8vA31 ILE 67 HB -0.35 0.06 0.11 -0.04 1.89 1.67 2k8vA31 ILE 67 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.39 2k8vA31 ILE 67 HG13 -0.19 -0.04 0.04 -0.04 1.21 0.97 2k8vA31 ILE 67 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 2k8vA31 ILE 67 HD13 -0.39 0.00 -0.05 -0.04 0.88 0.39 2k8vA31 SER 68 H -0.16 0.38 -0.71 -0.55 8.46 7.42 2k8vA31 SER 68 HA -0.31 0.02 0.39 -0.75 4.49 3.83 2k8vA31 SER 68 HB2 -0.42 -0.03 0.07 -0.04 3.95 3.52 2k8vA31 SER 68 HB3 -0.18 -0.04 0.02 -0.04 3.93 3.69 2k8vA31 GLU 69 H -0.13 0.30 -0.29 -0.55 8.60 7.93 2k8vA31 GLU 69 HA -0.21 0.18 0.75 -0.75 4.29 4.25 2k8vA31 GLU 69 HB2 -0.03 0.06 0.10 -0.04 2.09 2.18 2k8vA31 GLU 69 HB3 0.03 -0.00 0.08 -0.04 1.99 2.06 2k8vA31 GLU 69 HG2 -0.05 0.08 0.12 -0.04 2.34 2.44 2k8vA31 GLU 69 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.32 2k8vA31 LEU 70 H -0.11 0.41 0.06 -0.55 8.37 8.18 2k8vA31 LEU 70 HA -0.06 0.09 0.38 -0.75 4.35 4.00 2k8vA31 LEU 70 HB2 -0.08 -0.01 0.14 -0.04 1.64 1.65 2k8vA31 LEU 70 HB3 -0.09 -0.00 -0.09 -0.04 1.64 1.41 2k8vA31 LEU 70 HG -0.05 0.04 0.05 -0.04 1.64 1.64 2k8vA31 LEU 70 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2k8vA31 LEU 70 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.79 2k8vA31 SER 71 H -0.22 0.28 -0.66 -0.55 8.46 7.32 2k8vA31 SER 71 HA -0.29 -0.09 0.19 -0.75 4.49 3.55 2k8vA31 SER 71 HB2 -0.27 0.23 -0.04 -0.04 3.95 3.82 2k8vA31 SER 71 HB3 -0.21 0.05 -0.08 -0.04 3.93 3.65 2k8vA31 HIS 72 H -0.29 0.32 -0.91 -0.55 8.41 6.98 2k8vA31 HIS 72 HA -0.09 0.01 0.32 -0.75 4.63 4.11 2k8vA31 HIS 72 HB2 -0.10 0.02 0.05 -0.04 3.26 3.19 2k8vA31 HIS 72 HB3 -0.07 -0.02 0.07 -0.04 3.20 3.13 2k8vA31 HIS 72 HD2 -0.04 -0.02 0.02 -0.04 6.97 6.88 2k8vA31 HIS 72 HE1 -0.04 -0.09 0.05 -0.04 7.75 7.64 2k8vA31 ASN 73 H -0.35 0.41 -0.55 -0.55 8.53 7.48 2k8vA31 ASN 73 HA -0.13 0.09 0.51 -0.75 4.76 4.48 2k8vA31 ASN 73 HB2 -0.39 -0.07 -0.02 -0.04 2.88 2.35 2k8vA31 ASN 73 HB3 -0.23 -0.03 0.06 -0.04 2.79 2.55 2k8vA31 ASN 73 HD21 -0.22 -0.05 -0.04 -0.04 7.03 6.68 2k8vA31 ASN 73 HD22 -0.31 -0.26 -0.30 -0.04 7.74 6.82 2k8vA31 PHE 74 H -0.70 0.26 -0.10 -0.55 8.34 7.25 2k8vA31 PHE 74 HA 0.01 0.28 0.55 -0.75 4.62 4.70 2k8vA31 PHE 74 HB2 -0.05 -0.35 -0.12 -0.04 3.15 2.59 2k8vA31 PHE 74 HB3 0.03 0.03 -0.24 -0.04 3.06 2.85 2k8vA31 PHE 74 HD2 0.08 0.04 -0.30 -0.04 7.28 7.06 2k8vA31 PHE 74 HE2 0.21 -0.03 -0.12 -0.04 7.38 7.40 2k8vA31 PHE 74 HZ 0.09 -0.05 -0.14 -0.04 7.32 7.17 2k8vA31 VAL 75 H 0.20 0.07 0.20 -0.55 8.24 8.16 2k8vA31 VAL 75 HA 0.07 0.16 0.72 -0.75 4.13 4.33 2k8vA31 VAL 75 HB 0.04 0.21 -0.25 -0.04 2.12 2.07 2k8vA31 VAL 75 HG13 0.02 0.04 -0.12 -0.04 0.97 0.88 2k8vA31 VAL 75 HG23 0.00 -0.08 0.04 -0.04 0.95 0.87 2k8vA31 MET 76 H -0.04 0.26 0.19 -0.55 8.47 8.34 2k8vA31 MET 76 HA -0.17 -0.32 0.50 -0.75 4.52 3.77 2k8vA31 MET 76 HB2 -0.02 -0.39 -0.26 -0.04 2.15 1.44 2k8vA31 MET 76 HB3 -0.16 0.33 0.32 -0.04 2.03 2.49 2k8vA31 MET 76 HG2 -0.01 0.07 0.06 -0.04 2.63 2.71 2k8vA31 MET 76 HG3 -0.00 -0.08 0.04 -0.04 2.56 2.48 2k8vA31 MET 76 HE3 -0.00 0.01 -0.11 -0.04 2.10 1.96 2k8vA31 VAL 77 H -0.05 0.29 0.06 -0.55 8.24 8.00 2k8vA31 VAL 77 HA 0.03 0.04 0.63 -0.75 4.13 4.08 2k8vA31 VAL 77 HB -0.07 0.04 -0.37 -0.04 2.12 1.68 2k8vA31 VAL 77 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.83 2k8vA31 VAL 77 HG23 -0.02 -0.00 -0.36 -0.04 0.95 0.52 2k8vA31 ASN 78 H 0.19 -0.04 0.04 -0.55 8.53 8.17 2k8vA31 ASN 78 HA 0.23 0.36 0.91 -0.75 4.76 5.51 2k8vA31 ASN 78 HB2 0.86 0.10 0.27 -0.04 2.88 4.07 2k8vA31 ASN 78 HB3 0.33 -0.13 0.33 -0.04 2.79 3.28 2k8vA31 ASN 78 HD21 0.25 0.75 0.27 -0.04 7.03 8.26 2k8vA31 ASN 78 HD22 0.03 -0.17 -0.17 -0.04 7.74 7.39 2k8vA31 LEU 79 H 0.10 0.39 0.15 -0.55 8.37 8.47 2k8vA31 LEU 79 HA 0.05 0.08 0.79 -0.75 4.35 4.52 2k8vA31 LEU 79 HB2 0.03 -0.02 -0.02 -0.04 1.64 1.58 2k8vA31 LEU 79 HB3 0.04 0.05 0.02 -0.04 1.64 1.70 2k8vA31 LEU 79 HG 0.02 -0.05 -0.34 -0.04 1.64 1.22 2k8vA31 LEU 79 HD13 0.00 0.03 0.09 -0.04 0.93 1.01 2k8vA31 LEU 79 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 2k8vA31 GLU 80 H 0.00 0.14 0.16 -0.55 8.60 8.36 2k8vA31 GLU 80 HA -0.12 0.22 0.83 -0.75 4.29 4.46 2k8vA31 GLU 80 HB2 -0.04 0.12 -0.15 -0.04 2.09 1.98 2k8vA31 GLU 80 HB3 -0.10 -0.19 0.05 -0.04 1.99 1.71 2k8vA31 GLU 80 HG2 -0.41 0.04 0.24 -0.04 2.34 2.17 2k8vA31 GLU 80 HG3 -0.77 0.06 0.02 -0.04 2.34 1.60 2k8vA31 ASP 81 H -0.16 0.23 0.15 -0.55 8.40 8.07 2k8vA31 ASP 81 HA -0.10 0.13 0.31 -0.75 4.63 4.22 2k8vA31 ASP 81 HB2 -0.13 -0.00 0.17 -0.04 2.71 2.71 2k8vA31 ASP 81 HB3 -0.09 0.02 0.02 -0.04 2.70 2.61 2k8vA31 GLU 82 H -0.07 0.01 -0.38 -0.55 8.60 7.62 2k8vA31 GLU 82 HA -0.03 0.06 0.32 -0.75 4.29 3.88 2k8vA31 GLU 82 HB2 -0.03 -0.05 -0.02 -0.04 2.09 1.95 2k8vA31 GLU 82 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.95 2k8vA31 GLU 82 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2k8vA31 GLU 82 HG3 -0.02 -0.06 -0.15 -0.04 2.34 2.08 2k8vA31 GLU 83 H -0.03 0.31 -0.70 -0.55 8.60 7.63 2k8vA31 GLU 83 HA -0.02 0.18 0.86 -0.75 4.29 4.56 2k8vA31 GLU 83 HB2 -0.00 -0.11 -0.10 -0.04 2.09 1.84 2k8vA31 GLU 83 HB3 -0.00 -0.01 0.13 -0.04 1.99 2.07 2k8vA31 GLU 83 HG2 0.00 -0.06 -0.04 -0.04 2.34 2.20 2k8vA31 GLU 83 HG3 -0.00 0.07 -0.10 -0.04 2.34 2.26 2k8vA31 GLU 84 H -0.04 0.17 -0.06 -0.55 8.60 8.13 2k8vA31 GLU 84 HA -0.08 0.01 0.37 -0.75 4.29 3.84 2k8vA31 GLU 84 HB2 -0.05 -0.01 0.16 -0.04 2.09 2.15 2k8vA31 GLU 84 HB3 -0.04 0.01 0.15 -0.04 1.99 2.07 2k8vA31 GLU 84 HG2 -0.11 -0.04 0.05 -0.04 2.34 2.20 2k8vA31 GLU 84 HG3 -0.07 -0.06 0.03 -0.04 2.34 2.20 2k8vA31 PRO 85 HA 0.03 0.05 0.30 -0.51 4.44 4.31 2k8vA31 PRO 85 HB2 0.26 -0.02 -0.04 -0.04 2.28 2.44 2k8vA31 PRO 85 HB3 0.14 -0.06 0.05 -0.04 2.02 2.11 2k8vA31 PRO 85 HG2 0.06 -0.03 -0.02 -0.04 2.03 1.99 2k8vA31 PRO 85 HG3 0.04 0.09 0.03 -0.04 2.03 2.15 2k8vA31 PRO 85 HD2 -0.15 0.01 0.12 -0.04 3.68 3.62 2k8vA31 PRO 85 HD3 -0.05 0.31 0.19 -0.04 3.65 4.05 2k8vA31 LYS 86 H 0.08 0.06 0.07 -0.55 8.42 8.08 2k8vA31 LYS 86 HA 0.07 0.19 0.63 -0.75 4.32 4.46 2k8vA31 LYS 86 HB2 0.03 -0.02 0.20 -0.04 1.87 2.04 2k8vA31 LYS 86 HB3 0.02 0.16 -0.10 -0.04 1.79 1.83 2k8vA31 LYS 86 HG2 0.02 0.02 -0.07 -0.04 1.46 1.39 2k8vA31 LYS 86 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.34 2k8vA31 LYS 86 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2k8vA31 LYS 86 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2k8vA31 LYS 86 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2k8vA31 LYS 86 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2k8vA31 ASP 87 H 0.21 0.23 0.07 -0.55 8.40 8.36 2k8vA31 ASP 87 HA 0.02 0.17 0.36 -0.75 4.63 4.42 2k8vA31 ASP 87 HB2 0.01 0.04 -0.42 -0.04 2.71 2.30 2k8vA31 ASP 87 HB3 -0.04 -0.18 0.09 -0.04 2.70 2.53 2k8vA31 GLU 88 H -0.11 0.26 0.12 -0.55 8.60 8.32 2k8vA31 GLU 88 HA -0.57 0.14 0.30 -0.75 4.29 3.40 2k8vA31 GLU 88 HB2 -0.11 0.03 0.11 -0.04 2.09 2.08 2k8vA31 GLU 88 HB3 -0.14 0.06 -0.08 -0.04 1.99 1.78 2k8vA31 GLU 88 HG2 -0.09 0.05 0.02 -0.04 2.34 2.28 2k8vA31 GLU 88 HG3 -0.24 0.04 -0.03 -0.04 2.34 2.07 2k8vA31 ASP 89 H -0.12 0.02 -0.53 -0.55 8.40 7.22 2k8vA31 ASP 89 HA -0.13 0.06 0.21 -0.75 4.63 4.02 2k8vA31 ASP 89 HB2 -0.01 -0.07 -0.07 -0.04 2.71 2.52 2k8vA31 ASP 89 HB3 -0.03 0.06 -0.00 -0.04 2.70 2.68 2k8vA31 PHE 90 H -0.42 0.08 -0.91 -0.55 8.34 6.54 2k8vA31 PHE 90 HA -0.08 0.22 0.85 -0.75 4.62 4.86 2k8vA31 PHE 90 HB2 -0.05 -0.05 -0.01 -0.04 3.15 2.99 2k8vA31 PHE 90 HB3 -0.05 -0.04 -0.07 -0.04 3.06 2.86 2k8vA31 PHE 90 HD2 -0.08 -0.12 -0.28 -0.04 7.28 6.76 2k8vA31 PHE 90 HE2 -0.08 -0.01 -0.10 -0.04 7.38 7.15 2k8vA31 PHE 90 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 2k8vA31 SER 91 H -0.95 0.14 -0.11 -0.55 8.46 6.98 2k8vA31 SER 91 HA -0.19 0.09 0.40 -0.75 4.49 4.04 2k8vA31 SER 91 HB2 -0.14 0.05 -0.04 -0.04 3.95 3.79 2k8vA31 SER 91 HB3 -0.75 -0.19 -0.01 -0.04 3.93 2.94 2k8vA31 PRO 92 HA -0.13 0.10 0.59 -0.51 4.44 4.49 2k8vA31 PRO 92 HB2 0.12 0.02 0.16 -0.04 2.28 2.54 2k8vA31 PRO 92 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 2k8vA31 PRO 92 HG2 0.06 0.00 -0.12 -0.04 2.03 1.93 2k8vA31 PRO 92 HG3 -0.15 0.11 -0.21 -0.04 2.03 1.73 2k8vA31 PRO 92 HD2 0.03 0.05 -0.07 -0.04 3.68 3.65 2k8vA31 PRO 92 HD3 -0.27 0.17 -0.18 -0.04 3.65 3.33 2k8vA31 ASP 93 H -0.09 0.37 -0.15 -0.55 8.40 7.98 2k8vA31 ASP 93 HA 0.02 0.07 0.40 -0.75 4.63 4.37 2k8vA31 ASP 93 HB2 0.28 -0.12 -0.44 -0.04 2.71 2.39 2k8vA31 ASP 93 HB3 0.16 0.10 0.08 -0.04 2.70 3.00 2k8vA31 GLY 94 H 0.11 0.06 -0.03 -0.55 8.43 8.03 2k8vA31 GLY 94 HA2 -0.03 0.24 0.75 -0.51 4.01 4.46 2k8vA31 GLY 94 HA3 0.01 -0.12 0.32 -0.51 4.01 3.72 2k8vA31 GLY 95 H 0.03 0.06 0.00 -0.55 8.43 7.97 2k8vA31 GLY 95 HA2 -0.09 0.22 0.58 -0.51 4.01 4.20 2k8vA31 GLY 95 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2k8vA31 TYR 96 H -0.61 0.09 0.01 -0.55 8.29 7.23 2k8vA31 TYR 96 HA 0.15 0.24 0.82 -0.75 4.56 5.01 2k8vA31 TYR 96 HB2 0.22 -0.05 0.07 -0.04 3.06 3.26 2k8vA31 TYR 96 HB3 0.47 0.02 0.05 -0.04 2.98 3.49 2k8vA31 TYR 96 HD2 0.08 -0.05 -0.10 -0.04 7.15 7.05 2k8vA31 TYR 96 HE2 0.12 0.03 0.01 -0.04 6.85 6.97 2k8vA31 ILE 97 H 0.23 0.10 0.09 -0.55 8.25 8.12 2k8vA31 ILE 97 HA 0.04 0.15 0.33 -0.75 4.18 3.94 2k8vA31 ILE 97 HB -0.13 -0.03 -0.28 -0.04 1.89 1.41 2k8vA31 ILE 97 HG12 -0.06 0.03 -0.17 -0.04 1.49 1.25 2k8vA31 ILE 97 HG13 -0.09 0.01 0.10 -0.04 1.21 1.19 2k8vA31 ILE 97 HG23 -0.09 0.01 -0.32 -0.04 0.93 0.49 2k8vA31 ILE 97 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.45 2k8vA31 PRO 98 HA 0.18 0.12 0.16 -0.51 4.44 4.40 2k8vA31 PRO 98 HB2 0.04 -0.13 -0.34 -0.04 2.28 1.80 2k8vA31 PRO 98 HB3 0.10 0.18 -0.00 -0.04 2.02 2.26 2k8vA31 PRO 98 HG2 -0.08 -0.03 -0.14 -0.04 2.03 1.75 2k8vA31 PRO 98 HG3 -0.06 0.08 -0.10 -0.04 2.03 1.90 2k8vA31 PRO 98 HD2 -0.11 0.20 -0.76 -0.04 3.68 2.98 2k8vA31 PRO 98 HD3 0.06 0.25 -0.07 -0.04 3.65 3.84 2k8vA31 ARG 99 H 0.23 0.39 0.14 -0.55 8.46 8.67 2k8vA31 ARG 99 HA 0.08 0.17 0.98 -0.75 4.34 4.82 2k8vA31 ARG 99 HB2 0.65 -0.04 -0.00 -0.04 1.90 2.46 2k8vA31 ARG 99 HB3 0.24 0.15 0.06 -0.04 1.80 2.21 2k8vA31 ARG 99 HG2 -0.23 -0.08 -0.25 -0.04 1.67 1.07 2k8vA31 ARG 99 HG3 -0.13 -0.07 0.12 -0.04 1.67 1.56 2k8vA31 ARG 99 HD2 0.19 0.09 -0.77 -0.04 3.22 2.70 2k8vA31 ARG 99 HD3 0.30 -0.10 -0.13 -0.04 3.22 3.24 2k8vA31 ILE 100 H 0.13 0.24 0.26 -0.55 8.25 8.33 2k8vA31 ILE 100 HA -0.03 0.03 0.84 -0.75 4.18 4.27 2k8vA31 ILE 100 HB 0.39 0.05 0.14 -0.04 1.89 2.43 2k8vA31 ILE 100 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.39 2k8vA31 ILE 100 HG13 0.01 -0.00 -0.03 -0.04 1.21 1.15 2k8vA31 ILE 100 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2k8vA31 ILE 100 HD13 0.11 0.04 0.06 -0.04 0.88 1.05 2k8vA31 LEU 101 H -0.21 0.50 0.17 -0.55 8.37 8.28 2k8vA31 LEU 101 HA -0.53 0.12 0.88 -0.75 4.35 4.06 2k8vA31 LEU 101 HB2 -0.27 0.18 0.14 -0.04 1.64 1.65 2k8vA31 LEU 101 HB3 -0.34 -0.06 -0.11 -0.04 1.64 1.09 2k8vA31 LEU 101 HG -1.24 -0.03 -0.12 -0.04 1.64 0.21 2k8vA31 LEU 101 HD13 -0.41 0.08 -0.60 -0.04 0.93 -0.04 2k8vA31 LEU 101 HD23 -0.26 -0.01 -0.37 -0.04 0.89 0.22 2k8vA31 PHE 102 H 0.30 0.36 0.24 -0.55 8.34 8.69 2k8vA31 PHE 102 HA -0.17 0.13 0.94 -0.75 4.62 4.78 2k8vA31 PHE 102 HB2 0.08 0.33 0.28 -0.04 3.15 3.80 2k8vA31 PHE 102 HB3 -0.03 0.01 0.06 -0.04 3.06 3.06 2k8vA31 PHE 102 HD2 0.01 0.07 -0.13 -0.04 7.28 7.19 2k8vA31 PHE 102 HE2 -0.08 -0.04 -0.20 -0.04 7.38 7.02 2k8vA31 PHE 102 HZ -0.15 -0.05 -0.20 -0.04 7.32 6.87 2k8vA31 LEU 103 H -0.13 0.43 0.29 -0.55 8.37 8.42 2k8vA31 LEU 103 HA -0.96 0.17 0.82 -0.75 4.35 3.63 2k8vA31 LEU 103 HB2 -0.24 0.01 -0.84 -0.04 1.64 0.54 2k8vA31 LEU 103 HB3 -0.25 0.01 -0.36 -0.04 1.64 0.99 2k8vA31 LEU 103 HG -0.09 0.14 -0.25 -0.04 1.64 1.41 2k8vA31 LEU 103 HD13 -0.09 -0.04 -0.17 -0.04 0.93 0.59 2k8vA31 LEU 103 HD23 -0.14 -0.04 -0.05 -0.04 0.89 0.62 2k8vA31 ASP 104 H -0.06 0.33 0.12 -0.55 8.40 8.24 2k8vA31 ASP 104 HA 0.02 0.22 0.59 -0.75 4.63 4.71 2k8vA31 ASP 104 HB2 0.15 -0.02 0.14 -0.04 2.71 2.94 2k8vA31 ASP 104 HB3 0.10 0.11 -0.06 -0.04 2.70 2.82 2k8vA31 PRO 105 HA 0.02 -0.02 0.34 -0.51 4.44 4.27 2k8vA31 PRO 105 HB2 0.04 0.04 0.02 -0.04 2.28 2.33 2k8vA31 PRO 105 HB3 0.04 0.43 -0.06 -0.04 2.02 2.39 2k8vA31 PRO 105 HG2 0.06 0.01 0.08 -0.04 2.03 2.13 2k8vA31 PRO 105 HG3 0.05 0.16 -0.15 -0.04 2.03 2.05 2k8vA31 PRO 105 HD2 0.06 0.09 0.19 -0.04 3.68 3.99 2k8vA31 PRO 105 HD3 0.04 0.13 0.11 -0.04 3.65 3.88 2k8vA31 SER 106 H 0.01 0.08 0.29 -0.55 8.46 8.29 2k8vA31 SER 106 HA 0.01 0.04 0.30 -0.75 4.49 4.09 2k8vA31 SER 106 HB2 0.02 -0.05 -0.07 -0.04 3.95 3.81 2k8vA31 SER 106 HB3 0.03 0.16 0.33 -0.04 3.93 4.41 2k8vA31 GLY 107 H -0.00 0.40 0.21 -0.55 8.43 8.49 2k8vA31 GLY 107 HA2 -0.03 -0.02 0.28 -0.51 4.01 3.73 2k8vA31 GLY 107 HA3 -0.01 0.23 0.94 -0.51 4.01 4.66 2k8vA31 LYS 108 H -0.02 0.21 0.08 -0.55 8.42 8.13 2k8vA31 LYS 108 HA -0.01 0.24 0.94 -0.75 4.32 4.74 2k8vA31 LYS 108 HB2 0.06 -0.03 0.07 -0.04 1.87 1.92 2k8vA31 LYS 108 HB3 0.08 0.04 0.10 -0.04 1.79 1.97 2k8vA31 LYS 108 HG2 0.02 0.11 -0.17 -0.04 1.46 1.38 2k8vA31 LYS 108 HG3 0.04 0.02 -0.18 -0.04 1.46 1.30 2k8vA31 LYS 108 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.68 2k8vA31 LYS 108 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 2k8vA31 LYS 108 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2k8vA31 LYS 108 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 2k8vA31 VAL 109 H -0.07 0.17 -0.11 -0.55 8.24 7.68 2k8vA31 VAL 109 HA -0.29 0.05 0.38 -0.75 4.13 3.51 2k8vA31 VAL 109 HB -0.10 -0.10 0.05 -0.04 2.12 1.93 2k8vA31 VAL 109 HG13 -0.14 0.02 -0.33 -0.04 0.97 0.48 2k8vA31 VAL 109 HG23 -0.15 0.05 -0.07 -0.04 0.95 0.74 2k8vA31 HIS 110 H -0.49 0.41 0.36 -0.55 8.41 8.14 2k8vA31 HIS 110 HA 0.05 0.22 0.91 -0.75 4.63 5.06 2k8vA31 HIS 110 HB2 0.11 -0.01 0.00 -0.04 3.26 3.33 2k8vA31 HIS 110 HB3 0.08 0.09 -0.02 -0.04 3.20 3.31 2k8vA31 HIS 110 HD2 0.08 0.07 0.07 -0.04 6.97 7.15 2k8vA31 HIS 110 HE1 -0.08 -0.02 -0.11 -0.04 7.75 7.50 2k8vA31 PRO 111 HA 0.34 0.11 0.37 -0.51 4.44 4.75 2k8vA31 PRO 111 HB2 0.08 0.02 0.23 -0.04 2.28 2.57 2k8vA31 PRO 111 HB3 0.13 0.16 0.16 -0.04 2.02 2.43 2k8vA31 PRO 111 HG2 0.08 0.04 0.00 -0.04 2.03 2.11 2k8vA31 PRO 111 HG3 0.06 0.01 0.06 -0.04 2.03 2.12 2k8vA31 PRO 111 HD2 0.15 0.10 0.16 -0.04 3.68 4.05 2k8vA31 PRO 111 HD3 0.10 0.11 0.12 -0.04 3.65 3.93 2k8vA31 GLU 112 H 0.41 0.56 -0.86 -0.55 8.60 8.17 2k8vA31 GLU 112 HA 0.07 0.20 0.79 -0.75 4.29 4.60 2k8vA31 GLU 112 HB2 0.00 -0.03 0.02 -0.04 2.09 2.03 2k8vA31 GLU 112 HB3 0.06 0.05 -0.13 -0.04 1.99 1.93 2k8vA31 GLU 112 HG2 0.07 -0.05 -0.28 -0.04 2.34 2.03 2k8vA31 GLU 112 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.15 2k8vA31 ILE 113 H 0.39 0.19 0.10 -0.55 8.25 8.38 2k8vA31 ILE 113 HA -0.01 0.13 0.77 -0.75 4.18 4.32 2k8vA31 ILE 113 HB 0.26 -0.02 0.19 -0.04 1.89 2.28 2k8vA31 ILE 113 HG12 0.07 -0.05 -0.08 -0.04 1.49 1.40 2k8vA31 ILE 113 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.11 2k8vA31 ILE 113 HG23 -0.58 -0.00 -0.07 -0.04 0.93 0.25 2k8vA31 ILE 113 HD13 -0.02 0.03 -0.14 -0.04 0.88 0.71 2k8vA31 ILE 114 H -0.06 0.25 0.06 -0.55 8.25 7.95 2k8vA31 ILE 114 HA 0.20 0.22 0.77 -0.75 4.18 4.61 2k8vA31 ILE 114 HB -0.61 -0.23 -0.04 -0.04 1.89 0.97 2k8vA31 ILE 114 HG12 -0.15 -0.11 -0.53 -0.04 1.49 0.66 2k8vA31 ILE 114 HG13 -0.22 0.00 -0.20 -0.04 1.21 0.76 2k8vA31 ILE 114 HG23 -0.85 0.05 -0.35 -0.04 0.93 -0.27 2k8vA31 ILE 114 HD13 -0.10 0.04 -0.12 -0.04 0.88 0.66 2k8vA31 ASN 115 H -0.18 0.15 -0.34 -0.55 8.53 7.61 2k8vA31 ASN 115 HA -0.09 0.17 0.81 -0.75 4.76 4.89 2k8vA31 ASN 115 HB2 -0.94 0.01 -0.13 -0.04 2.88 1.78 2k8vA31 ASN 115 HB3 -0.48 0.42 0.02 -0.04 2.79 2.70 2k8vA31 ASN 115 HD21 -0.86 0.24 -0.26 -0.04 7.03 6.11 2k8vA31 ASN 115 HD22 -0.20 -0.07 -0.14 -0.04 7.74 7.29 2k8vA31 GLU 116 H -0.07 0.34 -0.06 -0.55 8.60 8.26 2k8vA31 GLU 116 HA -0.06 0.09 0.24 -0.75 4.29 3.81 2k8vA31 GLU 116 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 2k8vA31 GLU 116 HB3 -0.02 0.05 -0.08 -0.04 1.99 1.90 2k8vA31 GLU 116 HG2 -0.06 -0.01 -0.04 -0.04 2.34 2.20 2k8vA31 GLU 116 HG3 -0.03 0.04 -0.02 -0.04 2.34 2.29 2k8vA31 ASN 117 H -0.03 -0.04 -0.54 -0.55 8.53 7.37 2k8vA31 ASN 117 HA 0.00 0.12 0.39 -0.75 4.76 4.52 2k8vA31 ASN 117 HB2 0.06 -0.10 -0.02 -0.04 2.88 2.79 2k8vA31 ASN 117 HB3 0.06 0.01 -0.02 -0.04 2.79 2.80 2k8vA31 ASN 117 HD21 0.02 -0.10 -0.15 -0.04 7.03 6.76 2k8vA31 ASN 117 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 2k8vA31 GLY 118 H -0.09 0.58 -0.37 -0.55 8.43 8.00 2k8vA31 GLY 118 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2k8vA31 GLY 118 HA3 -0.05 0.11 0.46 -0.51 4.01 4.02 2k8vA31 ASN 119 H -0.01 -0.02 0.20 -0.55 8.53 8.15 2k8vA31 ASN 119 HA -0.02 0.37 0.83 -0.75 4.76 5.18 2k8vA31 ASN 119 HB2 -0.03 -0.02 -0.02 -0.04 2.88 2.78 2k8vA31 ASN 119 HB3 0.08 -0.33 0.10 -0.04 2.79 2.60 2k8vA31 ASN 119 HD21 0.10 -0.12 0.03 -0.04 7.03 7.00 2k8vA31 ASN 119 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 2k8vA31 PRO 120 HA -0.01 0.17 0.39 -0.51 4.44 4.48 2k8vA31 PRO 120 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 2k8vA31 PRO 120 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2k8vA31 PRO 120 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2k8vA31 PRO 120 HG3 -0.01 0.09 0.06 -0.04 2.03 2.14 2k8vA31 PRO 120 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 2k8vA31 PRO 120 HD3 -0.01 0.20 0.24 -0.04 3.65 4.05 2k8vA31 SER 121 H 0.03 -0.24 -0.80 -0.55 8.46 6.90 2k8vA31 SER 121 HA -0.01 0.23 0.52 -0.75 4.49 4.47 2k8vA31 SER 121 HB2 -0.02 -0.09 -0.17 -0.04 3.95 3.63 2k8vA31 SER 121 HB3 -0.07 -0.01 -0.13 -0.04 3.93 3.68 2k8vA31 TYR 122 H 0.10 -0.00 0.01 -0.55 8.29 7.84 2k8vA31 TYR 122 HA 0.05 0.06 0.39 -0.75 4.56 4.31 2k8vA31 TYR 122 HB2 -0.14 -0.03 0.14 -0.04 3.06 2.99 2k8vA31 TYR 122 HB3 -0.12 0.03 -0.05 -0.04 2.98 2.79 2k8vA31 TYR 122 HD2 -0.40 -0.02 0.01 -0.04 7.15 6.70 2k8vA31 TYR 122 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 2k8vA31 LYS 123 H 0.04 0.07 -0.10 -0.55 8.42 7.88 2k8vA31 LYS 123 HA -0.09 0.21 0.32 -0.75 4.32 4.00 2k8vA31 LYS 123 HB2 -0.17 0.12 -0.19 -0.04 1.87 1.59 2k8vA31 LYS 123 HB3 -0.35 -0.08 -0.03 -0.04 1.79 1.29 2k8vA31 LYS 123 HG2 -0.05 -0.04 -0.39 -0.04 1.46 0.93 2k8vA31 LYS 123 HG3 -0.14 0.10 -0.15 -0.04 1.46 1.23 2k8vA31 LYS 123 HD2 -0.10 0.00 -0.15 -0.04 1.69 1.40 2k8vA31 LYS 123 HD3 -0.09 -0.03 -0.12 -0.04 1.68 1.39 2k8vA31 LYS 123 HE2 -0.04 0.06 -0.03 -0.04 2.99 2.93 2k8vA31 LYS 123 HE3 -0.03 -0.13 -0.13 -0.04 2.99 2.65 2k8vA31 TYR 124 H -0.13 0.33 0.37 -0.55 8.29 8.32 2k8vA31 TYR 124 HA -0.03 -0.04 0.38 -0.75 4.56 4.13 2k8vA31 TYR 124 HB2 0.37 -0.02 0.11 -0.04 3.06 3.47 2k8vA31 TYR 124 HB3 0.18 0.06 0.15 -0.04 2.98 3.33 2k8vA31 TYR 124 HD2 0.18 -0.08 0.03 -0.04 7.15 7.24 2k8vA31 TYR 124 HE2 0.11 0.25 0.10 -0.04 6.85 7.27 2k8vA31 PHE 125 H 0.03 0.04 -1.22 -0.55 8.34 6.64 2k8vA31 PHE 125 HA -0.17 -0.02 0.49 -0.75 4.62 4.17 2k8vA31 PHE 125 HB2 -0.36 -0.03 -0.01 -0.04 3.15 2.71 2k8vA31 PHE 125 HB3 -0.26 -0.07 -0.02 -0.04 3.06 2.67 2k8vA31 PHE 125 HD2 -0.36 -0.04 -0.27 -0.04 7.28 6.57 2k8vA31 PHE 125 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.08 2k8vA31 PHE 125 HZ -0.11 -0.05 0.00 -0.04 7.32 7.12 2k8vA31 TYR 126 H -0.29 0.11 0.30 -0.55 8.29 7.86 2k8vA31 TYR 126 HA 0.01 0.22 0.78 -0.75 4.56 4.82 2k8vA31 TYR 126 HB2 -0.12 0.06 0.12 -0.04 3.06 3.08 2k8vA31 TYR 126 HB3 -0.10 -0.13 -0.00 -0.04 2.98 2.71 2k8vA31 TYR 126 HD2 0.03 -0.04 -0.01 -0.04 7.15 7.09 2k8vA31 TYR 126 HE2 0.14 -0.01 -0.29 -0.04 6.85 6.64 2k8vA31 VAL 127 H 0.25 0.12 0.03 -0.55 8.24 8.09 2k8vA31 VAL 127 HA -0.03 -0.01 0.33 -0.75 4.13 3.66 2k8vA31 VAL 127 HB 0.23 0.20 -0.33 -0.04 2.12 2.17 2k8vA31 VAL 127 HG13 0.17 0.02 -0.07 -0.04 0.97 1.04 2k8vA31 VAL 127 HG23 0.11 -0.01 -0.02 -0.04 0.95 0.99 2k8vA31 SER 128 H 0.02 0.10 -0.04 -0.55 8.46 7.99 2k8vA31 SER 128 HA 0.04 0.11 0.29 -0.75 4.49 4.17 2k8vA31 SER 128 HB2 0.06 0.29 0.46 -0.04 3.95 4.72 2k8vA31 SER 128 HB3 0.09 -0.03 -0.16 -0.04 3.93 3.78 2k8vA31 ALA 129 H 0.07 0.27 0.08 -0.55 8.40 8.28 2k8vA31 ALA 129 HA 0.13 0.05 0.30 -0.75 4.34 4.08 2k8vA31 ALA 129 HB3 0.13 0.05 -0.00 -0.04 1.41 1.54 2k8vA31 GLU 130 H 0.04 0.02 -0.67 -0.55 8.60 7.45 2k8vA31 GLU 130 HA 0.02 0.11 0.31 -0.75 4.29 3.98 2k8vA31 GLU 130 HB2 0.04 0.00 0.05 -0.04 2.09 2.13 2k8vA31 GLU 130 HB3 0.05 -0.03 0.06 -0.04 1.99 2.04 2k8vA31 GLU 130 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 2k8vA31 GLU 130 HG3 0.02 0.03 -0.00 -0.04 2.34 2.35 2k8vA31 GLN 131 H 0.09 0.22 -0.03 -0.55 8.47 8.20 2k8vA31 GLN 131 HA 0.11 0.08 0.40 -0.75 4.36 4.19 2k8vA31 GLN 131 HB2 0.26 -0.04 -0.02 -0.04 2.15 2.31 2k8vA31 GLN 131 HB3 0.14 0.09 0.07 -0.04 2.02 2.28 2k8vA31 GLN 131 HG2 0.18 0.09 0.08 -0.04 2.40 2.71 2k8vA31 GLN 131 HG3 0.46 -0.05 -0.06 -0.04 2.39 2.70 2k8vA31 GLN 131 HE21 0.20 -0.11 -0.25 -0.04 6.97 6.77 2k8vA31 GLN 131 HE22 0.19 0.18 -0.13 -0.04 7.69 7.89 2k8vA31 VAL 132 H -0.00 0.29 -0.40 -0.55 8.24 7.57 2k8vA31 VAL 132 HA -0.15 0.02 0.27 -0.75 4.13 3.52 2k8vA31 VAL 132 HB -0.53 0.01 0.01 -0.04 2.12 1.57 2k8vA31 VAL 132 HG13 -0.55 -0.01 -0.10 -0.04 0.97 0.28 2k8vA31 VAL 132 HG23 0.16 0.05 -0.11 -0.04 0.95 1.00 2k8vA31 VAL 133 H 0.05 0.51 -0.55 -0.55 8.24 7.70 2k8vA31 VAL 133 HA 0.10 0.06 0.54 -0.75 4.13 4.09 2k8vA31 VAL 133 HB 0.01 0.05 0.10 -0.04 2.12 2.24 2k8vA31 VAL 133 HG13 0.03 -0.06 0.01 -0.04 0.97 0.91 2k8vA31 VAL 133 HG23 0.02 -0.02 0.00 -0.04 0.95 0.91 2k8vA31 GLN 134 H 0.08 0.34 -0.02 -0.55 8.47 8.32 2k8vA31 GLN 134 HA 0.05 0.14 0.61 -0.75 4.36 4.41 2k8vA31 GLN 134 HB2 0.05 0.01 -0.01 -0.04 2.15 2.16 2k8vA31 GLN 134 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 2k8vA31 GLN 134 HG2 0.08 0.02 0.23 -0.04 2.40 2.69 2k8vA31 GLN 134 HG3 0.11 0.06 0.25 -0.04 2.39 2.77 2k8vA31 GLN 134 HE21 0.06 -0.02 -0.13 -0.04 6.97 6.84 2k8vA31 GLN 134 HE22 0.05 0.04 -0.03 -0.04 7.69 7.71 2k8vA31 GLY 135 H 0.14 0.67 0.06 -0.55 8.43 8.75 2k8vA31 GLY 135 HA2 0.02 0.07 0.45 -0.51 4.01 4.03 2k8vA31 GLY 135 HA3 0.12 0.02 0.28 -0.51 4.01 3.92 2k8vA31 MET 136 H 0.15 0.11 -0.77 -0.55 8.47 7.41 2k8vA31 MET 136 HA 0.24 0.14 0.72 -0.75 4.52 4.86 2k8vA31 MET 136 HB2 0.75 -0.05 -0.02 -0.04 2.15 2.79 2k8vA31 MET 136 HB3 0.32 0.13 0.06 -0.04 2.03 2.50 2k8vA31 MET 136 HG2 0.25 -0.05 0.02 -0.04 2.63 2.81 2k8vA31 MET 136 HG3 0.18 0.02 0.18 -0.04 2.56 2.91 2k8vA31 MET 136 HE3 0.27 -0.03 -0.13 -0.04 2.10 2.16 2k8vA31 LYS 137 H 0.11 0.42 -0.14 -0.55 8.42 8.26 2k8vA31 LYS 137 HA 0.05 0.08 0.43 -0.75 4.32 4.13 2k8vA31 LYS 137 HB2 0.02 -0.05 0.14 -0.04 1.87 1.94 2k8vA31 LYS 137 HB3 0.05 0.09 0.21 -0.04 1.79 2.10 2k8vA31 LYS 137 HG2 0.05 0.06 0.27 -0.04 1.46 1.80 2k8vA31 LYS 137 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.26 2k8vA31 LYS 137 HD2 0.04 0.01 -0.25 -0.04 1.69 1.45 2k8vA31 LYS 137 HD3 0.03 -0.08 -0.02 -0.04 1.68 1.57 2k8vA31 LYS 137 HE2 0.02 0.02 0.01 -0.04 2.99 2.99 2k8vA31 LYS 137 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 2k8vA31 GLU 138 H 0.04 0.06 -0.72 -0.55 8.60 7.44 2k8vA31 GLU 138 HA 0.01 0.20 0.79 -0.75 4.29 4.54 2k8vA31 GLU 138 HB2 0.00 0.17 0.14 -0.04 2.09 2.35 2k8vA31 GLU 138 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.88 2k8vA31 GLU 138 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 2k8vA31 GLU 138 HG3 0.01 0.01 0.01 -0.04 2.34 2.32 2k8vA31 ALA 139 H -0.06 0.30 -0.07 -0.55 8.40 8.03 2k8vA31 ALA 139 HA -0.05 0.02 0.38 -0.75 4.34 3.93 2k8vA31 ALA 139 HB3 -0.34 0.07 0.11 -0.04 1.41 1.21 2k8vA31 GLN 140 H 0.08 0.22 -0.72 -0.55 8.47 7.50 2k8vA31 GLN 140 HA 0.19 0.05 0.33 -0.75 4.36 4.18 2k8vA31 GLN 140 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.15 2k8vA31 GLN 140 HB3 0.13 0.06 0.07 -0.04 2.02 2.23 2k8vA31 GLN 140 HG2 0.02 -0.14 0.06 -0.04 2.40 2.31 2k8vA31 GLN 140 HG3 0.05 -0.22 -0.64 -0.04 2.39 1.55 2k8vA31 GLN 140 HE21 -0.04 -0.03 -0.06 -0.04 6.97 6.80 2k8vA31 GLN 140 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.50 2k8vA31 GLU 141 H 0.03 0.35 -0.51 -0.55 8.60 7.93 2k8vA31 GLU 141 HA 0.03 0.26 0.95 -0.75 4.29 4.78 2k8vA31 GLU 141 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2k8vA31 GLU 141 HB3 0.02 0.02 0.02 -0.04 1.99 2.01 2k8vA31 GLU 141 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 2k8vA31 GLU 141 HG3 0.02 -0.02 -0.25 -0.04 2.34 2.06 2k8vA31 ARG 142 H 0.03 0.17 0.07 -0.55 8.46 8.18 2k8vA31 ARG 142 HA 0.07 0.13 0.50 -0.75 4.34 4.28 2k8vA31 ARG 142 HB2 0.07 0.15 0.00 -0.04 1.90 2.08 2k8vA31 ARG 142 HB3 0.03 -0.02 0.06 -0.04 1.80 1.83 2k8vA31 ARG 142 HG2 0.01 0.11 -0.04 -0.04 1.67 1.70 2k8vA31 ARG 142 HG3 0.01 0.01 -0.00 -0.04 1.67 1.65 2k8vA31 ARG 142 HD2 -0.03 -0.09 -0.08 -0.04 3.22 2.98 2k8vA31 ARG 142 HD3 0.02 0.05 -0.07 -0.04 3.22 3.18 2k8vA31 LEU 143 H 0.04 0.41 -0.15 -0.55 8.37 8.12 2k8vA31 LEU 143 HA -0.20 -0.01 0.48 -0.75 4.35 3.86 2k8vA31 LEU 143 HB2 -0.07 -0.11 0.07 -0.04 1.64 1.49 2k8vA31 LEU 143 HB3 0.02 0.13 0.09 -0.04 1.64 1.84 2k8vA31 LEU 143 HG -0.13 0.04 -0.22 -0.04 1.64 1.29 2k8vA31 LEU 143 HD13 -0.81 -0.03 -0.10 -0.04 0.93 -0.05 2k8vA31 LEU 143 HD23 0.16 -0.03 -0.10 -0.04 0.89 0.88 2k8vA31 THR 144 H 0.05 0.15 -0.20 -0.55 8.28 7.74 2k8vA31 THR 144 HA 0.05 -0.04 0.44 -0.75 4.39 4.09 2k8vA31 THR 144 HB 0.06 0.07 0.27 -0.04 4.32 4.68 2k8vA31 THR 144 HG23 0.05 -0.05 0.14 -0.04 1.22 1.31 2k8vA31 GLY 145 H 0.12 0.15 0.27 -0.55 8.43 8.42 2k8vA31 GLY 145 HA2 0.11 0.04 0.39 -0.51 4.01 4.04 2k8vA31 GLY 145 HA3 0.11 0.13 0.98 -0.51 4.01 4.72 2k8vA31 ASP 146 H 0.13 0.19 0.08 -0.55 8.40 8.25 2k8vA31 ASP 146 HA -0.08 0.09 0.56 -0.75 4.63 4.44 2k8vA31 ASP 146 HB2 -0.00 0.00 -0.06 -0.04 2.71 2.61 2k8vA31 ASP 146 HB3 -0.12 -0.06 0.24 -0.04 2.70 2.71 2k8vA31 ALA 147 H 0.21 0.31 -0.02 -0.55 8.40 8.35 2k8vA31 ALA 147 HA -0.04 0.11 0.81 -0.75 4.34 4.47 2k8vA31 ALA 147 HB3 0.05 0.03 0.17 -0.04 1.41 1.62 2k8vA31 PHE 148 H -0.31 -0.12 -0.46 -0.55 8.34 6.89 2k8vA31 PHE 148 HA -0.05 0.21 0.81 -0.75 4.62 4.84 2k8vA31 PHE 148 HB2 -0.08 -0.08 -0.14 -0.04 3.15 2.81 2k8vA31 PHE 148 HB3 -0.03 0.16 -0.31 -0.04 3.06 2.85 2k8vA31 PHE 148 HD2 -0.15 0.03 -0.12 -0.04 7.28 7.01 2k8vA31 PHE 148 HE2 -0.14 0.12 -0.16 -0.04 7.38 7.16 2k8vA31 PHE 148 HZ 0.00 0.01 0.04 -0.04 7.32 7.32 2k8vA31 ARG 149 H -1.26 0.03 -0.02 -0.55 8.46 6.65 2k8vA31 ARG 149 HA -0.28 0.07 0.35 -0.75 4.34 3.73 2k8vA31 ARG 149 HB2 -0.41 0.05 0.05 -0.04 1.90 1.55 2k8vA31 ARG 149 HB3 -0.29 0.00 0.08 -0.04 1.80 1.55 2k8vA31 ARG 149 HG2 -1.03 -0.02 0.04 -0.04 1.67 0.62 2k8vA31 ARG 149 HG3 -1.39 -0.01 0.10 -0.04 1.67 0.33 2k8vA31 ARG 149 HD2 -0.21 -0.01 0.04 -0.04 3.22 2.99 2k8vA31 ARG 149 HD3 -0.16 -0.00 0.04 -0.04 3.22 3.05 2k8vA31 LYS 150 H -0.25 0.06 -0.44 -0.55 8.42 7.23 2k8vA31 LYS 150 HA -0.20 0.06 0.51 -0.75 4.32 3.94 2k8vA31 LYS 150 HB2 -0.13 0.02 0.08 -0.04 1.87 1.79 2k8vA31 LYS 150 HB3 -0.10 0.03 0.13 -0.04 1.79 1.81 2k8vA31 LYS 150 HG2 -0.10 0.00 -0.04 -0.04 1.46 1.28 2k8vA31 LYS 150 HG3 -0.09 -0.02 -0.00 -0.04 1.46 1.31 2k8vA31 LYS 150 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2k8vA31 LYS 150 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 2k8vA31 LYS 150 HE2 -0.05 0.02 -0.08 -0.04 2.99 2.84 2k8vA31 LYS 150 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2k8vA31 LYS 151 H -0.32 0.44 0.18 -0.55 8.42 8.17 2k8vA31 LYS 151 HA -0.16 -0.01 0.44 -0.75 4.32 3.84 2k8vA31 LYS 151 HB2 -0.08 0.18 -0.56 -0.04 1.87 1.36 2k8vA31 LYS 151 HB3 -0.08 -0.04 -0.16 -0.04 1.79 1.47 2k8vA31 LYS 151 HG2 -0.03 -0.06 -0.03 -0.04 1.46 1.30 2k8vA31 LYS 151 HG3 -0.04 0.04 0.11 -0.04 1.46 1.53 2k8vA31 LYS 151 HD2 -0.01 0.09 -0.06 -0.04 1.69 1.66 2k8vA31 LYS 151 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.49 2k8vA31 LYS 151 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2k8vA31 LYS 151 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2k8vA31 HIS 152 H -0.03 0.19 0.11 -0.55 8.41 8.14 2k8vA31 HIS 152 HA -0.01 0.19 0.98 -0.75 4.63 5.03 2k8vA31 HIS 152 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 2k8vA31 HIS 152 HB3 -0.01 0.02 -0.06 -0.04 3.20 3.11 2k8vA31 HIS 152 HD2 -0.02 -0.01 -0.08 -0.04 6.97 6.83 2k8vA31 HIS 152 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.66 2k8vA31 LEU 153 H 0.08 0.21 0.11 -0.55 8.37 8.21 2k8vA31 LEU 153 HA 0.03 0.13 0.79 -0.75 4.35 4.54 2k8vA31 LEU 153 HB2 0.01 -0.02 0.02 -0.04 1.64 1.61 2k8vA31 LEU 153 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 2k8vA31 LEU 153 HG 0.04 -0.04 0.23 -0.04 1.64 1.83 2k8vA31 LEU 153 HD13 0.01 -0.01 0.02 -0.04 0.93 0.92 2k8vA31 LEU 153 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 2k8vA31 GLU 154 H 0.02 0.28 0.08 -0.55 8.60 8.44 2k8vA31 GLU 154 HA 0.01 0.09 0.69 -0.75 4.29 4.32 2k8vA31 GLU 154 HB2 0.01 0.00 -0.35 -0.04 2.09 1.72 2k8vA31 GLU 154 HB3 0.01 0.02 0.05 -0.04 1.99 2.02 2k8vA31 GLU 154 HG2 -0.00 0.01 0.01 -0.04 2.34 2.31 2k8vA31 GLU 154 HG3 -0.01 -0.01 -0.06 -0.04 2.34 2.21 2k8vA31 ASP 155 H 0.00 0.13 0.08 -0.55 8.40 8.06 2k8vA31 ASP 155 HA 0.00 0.19 0.79 -0.75 4.63 4.86 2k8vA31 ASP 155 HB2 0.00 -0.05 -0.13 -0.04 2.71 2.49 2k8vA31 ASP 155 HB3 -0.00 0.02 -0.01 -0.04 2.70 2.66 2k8vA31 GLU 156 H -0.00 0.13 0.20 -0.55 8.60 8.38 2k8vA31 GLU 156 HA -0.00 0.20 0.88 -0.75 4.29 4.61 2k8vA31 GLU 156 HB2 -0.00 -0.05 -0.05 -0.04 2.09 1.94 2k8vA31 GLU 156 HB3 -0.00 0.08 -0.05 -0.04 1.99 1.97 2k8vA31 GLU 156 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 2k8vA31 GLU 156 HG3 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2k8vA31 LEU 157 H -0.00 0.15 0.06 -0.55 8.37 8.03 2k8vA31 LEU 157 HA -0.00 0.20 0.47 -0.75 4.35 4.26 2k8vA31 LEU 157 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 2k8vA31 LEU 157 HB3 -0.00 0.03 0.08 -0.04 1.64 1.71 2k8vA31 LEU 157 HG -0.00 0.05 -0.02 -0.04 1.64 1.62 2k8vA31 LEU 157 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2k8vA31 LEU 157 HD23 -0.00 0.01 0.01 -0.04 0.89 0.86