============================================================================= 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. TRP 3 1.040 -1.545 -0.392 -4.581 -99.200 -91.000 TRP6 3 1.020 0.735 0.146 -4.856 -99.200 -91.000 TYR 10 0.840 -2.702 -13.520 -13.500 -99.200 -91.000 HIS 12 0.900 -6.491 -3.448 -20.758 -99.200 -91.000 TYR 19 0.840 1.498 -8.383 -11.326 -99.200 -91.000 TYR 24 0.840 16.432 -6.284 -5.349 -99.200 -91.000 TYR 30 0.840 8.052 -10.941 -11.814 -99.200 -91.000 PHE 37 1.000 -0.447 -12.254 -18.576 -99.200 -91.000 TYR 43 0.840 10.842 -11.272 -21.849 -99.200 -91.000 TYR 44 0.840 10.055 -18.902 -20.213 -99.200 -91.000 PHE 47 1.000 16.847 -10.729 -17.901 -99.200 -91.000 TYR 49 0.840 13.494 -17.597 -12.943 -99.200 -91.000 PHE 53 1.000 19.248 -17.827 -13.681 -99.200 -91.000 PHE 69 1.000 5.430 -14.430 -2.699 -99.200 -91.000 TYR 76 0.840 -8.670 -23.256 -8.635 -99.200 -91.000 TRP 82 1.040 5.670 -24.385 -14.362 -99.200 -91.000 TRP6 82 1.020 5.809 -26.434 -13.202 -99.200 -91.000 HIS 83 0.900 6.068 -20.313 -17.188 -99.200 -91.000 PHE 84 1.000 3.283 -14.718 -13.182 -99.200 -91.000 PHE 87 1.000 9.398 -15.782 -13.784 -99.200 -91.000 TYR 89 0.840 4.967 -20.049 -2.851 -99.200 -91.000 HIS 94 0.900 25.363 -20.369 -7.136 -99.200 -91.000 HIS 106 0.900 29.236 -18.520 -10.421 -99.200 -91.000 HIS 107 0.900 22.584 -10.717 -10.847 -99.200 -91.000 HIS 108 0.900 28.970 -10.860 -15.104 -99.200 -91.000 HIS 109 0.900 29.407 -5.904 -13.858 -99.200 -91.000 HIS 110 0.900 28.274 -11.304 -7.255 -99.200 -91.000 HIS 111 0.900 26.962 -3.558 -2.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2bA8 MET 1 HA 0.01 -0.05 0.16 -0.75 4.52 3.89 2k2bA8 MET 1 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 2k2bA8 MET 1 HB3 0.01 0.04 0.02 -0.04 2.03 2.05 2k2bA8 MET 1 HG2 0.02 0.03 -0.05 -0.04 2.63 2.59 2k2bA8 MET 1 HG3 0.02 0.01 0.00 -0.04 2.56 2.54 2k2bA8 MET 1 HE3 0.03 0.01 -0.05 -0.04 2.10 2.05 2k2bA8 SER 2 H 0.03 0.11 0.11 -0.55 8.46 8.17 2k2bA8 SER 2 HA 0.09 0.27 0.86 -0.75 4.49 4.96 2k2bA8 SER 2 HB2 0.05 -0.10 0.02 -0.04 3.95 3.88 2k2bA8 SER 2 HB3 0.11 -0.07 0.09 -0.04 3.93 4.02 2k2bA8 TRP 3 H 0.26 0.22 0.12 -0.55 7.97 8.03 2k2bA8 TRP 3 HA 0.00 0.11 0.27 -0.75 4.62 4.24 2k2bA8 TRP 3 HB2 0.00 0.07 0.13 -0.04 3.23 3.39 2k2bA8 TRP 3 HB3 0.00 -0.06 0.12 -0.04 3.23 3.26 2k2bA8 TRP 3 HD1 -0.00 0.02 0.01 -0.04 7.22 7.21 2k2bA8 TRP 3 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.14 2k2bA8 TRP 3 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.50 2k2bA8 TRP 3 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.34 2k2bA8 TRP 3 HZ3 0.01 0.05 -0.06 -0.04 7.13 7.09 2k2bA8 TRP 3 HH2 0.00 0.01 -0.08 -0.04 7.19 7.08 2k2bA8 MET 4 H 0.13 0.08 -0.15 -0.55 8.47 7.98 2k2bA8 MET 4 HA -0.37 0.07 0.31 -0.75 4.52 3.77 2k2bA8 MET 4 HB2 -0.01 -0.08 0.01 -0.04 2.15 2.02 2k2bA8 MET 4 HB3 -0.09 0.09 -0.09 -0.04 2.03 1.90 2k2bA8 MET 4 HG2 0.01 0.05 -0.03 -0.04 2.63 2.62 2k2bA8 MET 4 HG3 -0.13 0.06 -0.02 -0.04 2.56 2.42 2k2bA8 MET 4 HE3 0.29 0.03 -0.02 -0.04 2.10 2.36 2k2bA8 GLN 5 H -0.02 -0.00 -0.23 -0.55 8.47 7.68 2k2bA8 GLN 5 HA -0.08 0.14 0.31 -0.75 4.36 3.98 2k2bA8 GLN 5 HB2 -0.01 -0.12 0.18 -0.04 2.15 2.17 2k2bA8 GLN 5 HB3 -0.04 0.08 0.01 -0.04 2.02 2.03 2k2bA8 GLN 5 HG2 -0.04 0.32 0.08 -0.04 2.40 2.71 2k2bA8 GLN 5 HG3 -0.01 -0.18 0.06 -0.04 2.39 2.21 2k2bA8 GLN 5 HE21 -0.02 0.11 0.04 -0.04 6.97 7.06 2k2bA8 GLN 5 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.64 2k2bA8 ASN 6 H -0.01 0.60 -0.12 -0.55 8.53 8.46 2k2bA8 ASN 6 HA -0.01 0.04 0.32 -0.75 4.76 4.36 2k2bA8 ASN 6 HB2 0.05 0.05 0.04 -0.04 2.88 2.98 2k2bA8 ASN 6 HB3 0.03 -0.01 -0.02 -0.04 2.79 2.75 2k2bA8 ASN 6 HD21 0.07 -0.01 -0.09 -0.04 7.03 6.96 2k2bA8 ASN 6 HD22 0.05 0.02 -0.16 -0.04 7.74 7.62 2k2bA8 LEU 7 H -0.13 0.39 -0.20 -0.55 8.37 7.89 2k2bA8 LEU 7 HA -0.07 0.21 0.77 -0.75 4.35 4.51 2k2bA8 LEU 7 HB2 -0.32 0.03 0.06 -0.04 1.64 1.37 2k2bA8 LEU 7 HB3 -0.20 -0.09 0.09 -0.04 1.64 1.40 2k2bA8 LEU 7 HG -0.06 0.05 -0.02 -0.04 1.64 1.57 2k2bA8 LEU 7 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 2k2bA8 LEU 7 HD23 -0.12 -0.04 0.00 -0.04 0.89 0.69 2k2bA8 LYS 8 H -0.08 0.24 -0.33 -0.55 8.42 7.69 2k2bA8 LYS 8 HA 0.07 -0.05 0.52 -0.75 4.32 4.11 2k2bA8 LYS 8 HB2 -0.13 -0.01 -0.06 -0.04 1.87 1.63 2k2bA8 LYS 8 HB3 -0.13 0.10 0.12 -0.04 1.79 1.83 2k2bA8 LYS 8 HG2 -0.40 -0.08 0.05 -0.04 1.46 0.99 2k2bA8 LYS 8 HG3 -0.23 -0.04 -0.06 -0.04 1.46 1.09 2k2bA8 LYS 8 HD2 -0.25 -0.00 -0.41 -0.04 1.69 0.99 2k2bA8 LYS 8 HD3 -0.28 -0.02 -0.11 -0.04 1.68 1.23 2k2bA8 LYS 8 HE2 -0.14 -0.04 -0.06 -0.04 2.99 2.72 2k2bA8 LYS 8 HE3 -0.17 -0.13 -0.12 -0.04 2.99 2.52 2k2bA8 ASN 9 H -0.09 0.37 -0.20 -0.55 8.53 8.06 2k2bA8 ASN 9 HA -0.19 -0.02 0.72 -0.75 4.76 4.51 2k2bA8 ASN 9 HB2 -0.04 0.14 0.12 -0.04 2.88 3.06 2k2bA8 ASN 9 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.75 2k2bA8 ASN 9 HD21 -0.04 -0.07 0.11 -0.04 7.03 6.99 2k2bA8 ASN 9 HD22 -0.06 0.21 0.02 -0.04 7.74 7.87 2k2bA8 TYR 10 H -0.16 0.04 0.13 -0.55 8.29 7.75 2k2bA8 TYR 10 HA 0.10 0.00 0.17 -0.75 4.56 4.08 2k2bA8 TYR 10 HB2 0.07 -0.02 0.09 -0.04 3.06 3.16 2k2bA8 TYR 10 HB3 0.14 -0.01 0.04 -0.04 2.98 3.10 2k2bA8 TYR 10 HD2 0.20 -0.02 0.05 -0.04 7.15 7.34 2k2bA8 TYR 10 HE2 0.12 -0.01 0.02 -0.04 6.85 6.94 2k2bA8 GLN 11 H 0.18 -0.00 0.08 -0.55 8.47 8.18 2k2bA8 GLN 11 HA 0.09 0.28 0.91 -0.75 4.36 4.88 2k2bA8 GLN 11 HB2 0.06 -0.36 0.28 -0.04 2.15 2.09 2k2bA8 GLN 11 HB3 0.03 0.15 0.08 -0.04 2.02 2.25 2k2bA8 GLN 11 HG2 -0.07 0.00 0.07 -0.04 2.40 2.36 2k2bA8 GLN 11 HG3 -0.03 0.21 0.02 -0.04 2.39 2.54 2k2bA8 GLN 11 HE21 -0.29 -0.03 0.05 -0.04 6.97 6.66 2k2bA8 GLN 11 HE22 -0.20 0.34 -0.02 -0.04 7.69 7.76 2k2bA8 HIS 12 H 0.13 0.18 0.15 -0.55 8.41 8.32 2k2bA8 HIS 12 HA 0.03 0.18 0.43 -0.75 4.63 4.51 2k2bA8 HIS 12 HB2 0.01 0.02 0.12 -0.04 3.26 3.37 2k2bA8 HIS 12 HB3 0.01 -0.03 0.13 -0.04 3.20 3.27 2k2bA8 HIS 12 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 2k2bA8 HIS 12 HE1 0.01 -0.00 0.03 -0.04 7.75 7.74 2k2bA8 LEU 13 H 0.11 0.08 -0.83 -0.55 8.37 7.18 2k2bA8 LEU 13 HA 0.36 0.02 0.21 -0.75 4.35 4.20 2k2bA8 LEU 13 HB2 -0.12 0.19 -0.12 -0.04 1.64 1.56 2k2bA8 LEU 13 HB3 0.14 0.05 0.22 -0.04 1.64 2.01 2k2bA8 LEU 13 HG -0.18 -0.01 0.01 -0.04 1.64 1.42 2k2bA8 LEU 13 HD13 -0.07 0.03 -0.10 -0.04 0.93 0.75 2k2bA8 LEU 13 HD23 -0.21 -0.00 -0.01 -0.04 0.89 0.63 2k2bA8 ARG 14 H 0.04 -0.08 -0.54 -0.55 8.46 7.33 2k2bA8 ARG 14 HA 0.00 0.17 0.81 -0.75 4.34 4.56 2k2bA8 ARG 14 HB2 0.12 0.09 -0.05 -0.04 1.90 2.01 2k2bA8 ARG 14 HB3 0.06 -0.10 0.02 -0.04 1.80 1.74 2k2bA8 ARG 14 HG2 0.04 -0.05 -0.06 -0.04 1.67 1.56 2k2bA8 ARG 14 HG3 -0.01 0.13 -0.26 -0.04 1.67 1.49 2k2bA8 ARG 14 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 2k2bA8 ARG 14 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16 2k2bA8 ASP 15 H -0.06 0.18 0.10 -0.55 8.40 8.06 2k2bA8 ASP 15 HA -0.20 0.07 0.33 -0.75 4.63 4.08 2k2bA8 ASP 15 HB2 -0.10 -0.04 -0.05 -0.04 2.71 2.48 2k2bA8 ASP 15 HB3 -0.11 0.09 0.12 -0.04 2.70 2.75 2k2bA8 PRO 16 HA -0.13 0.15 0.75 -0.51 4.44 4.70 2k2bA8 PRO 16 HB2 -0.32 -0.19 0.06 -0.04 2.28 1.79 2k2bA8 PRO 16 HB3 -0.27 0.14 0.11 -0.04 2.02 1.96 2k2bA8 PRO 16 HG2 -1.47 -0.06 0.10 -0.04 2.03 0.56 2k2bA8 PRO 16 HG3 -0.85 0.17 0.09 -0.04 2.03 1.40 2k2bA8 PRO 16 HD2 -0.48 -0.01 0.23 -0.04 3.68 3.38 2k2bA8 PRO 16 HD3 -0.51 0.21 0.15 -0.04 3.65 3.46 2k2bA8 SER 17 H -0.05 0.26 0.15 -0.55 8.46 8.27 2k2bA8 SER 17 HA -0.02 0.08 0.36 -0.75 4.49 4.16 2k2bA8 SER 17 HB2 0.03 0.06 0.11 -0.04 3.95 4.11 2k2bA8 SER 17 HB3 0.06 0.00 0.06 -0.04 3.93 4.00 2k2bA8 GLU 18 H -0.17 0.06 -0.44 -0.55 8.60 7.50 2k2bA8 GLU 18 HA -0.32 0.08 0.33 -0.75 4.29 3.63 2k2bA8 GLU 18 HB2 -0.27 0.05 -0.03 -0.04 2.09 1.81 2k2bA8 GLU 18 HB3 -0.46 0.04 -0.06 -0.04 1.99 1.47 2k2bA8 GLU 18 HG2 -0.94 0.10 -0.06 -0.04 2.34 1.40 2k2bA8 GLU 18 HG3 -1.79 -0.01 -0.07 -0.04 2.34 0.43 2k2bA8 TYR 19 H 0.03 0.29 -0.20 -0.55 8.29 7.85 2k2bA8 TYR 19 HA -0.07 0.07 0.47 -0.75 4.56 4.27 2k2bA8 TYR 19 HB2 -0.08 0.15 0.17 -0.04 3.06 3.25 2k2bA8 TYR 19 HB3 0.05 -0.00 -0.03 -0.04 2.98 2.95 2k2bA8 TYR 19 HD2 -0.20 -0.12 -0.10 -0.04 7.15 6.68 2k2bA8 TYR 19 HE2 -0.25 0.05 -0.10 -0.04 6.85 6.50 2k2bA8 MET 20 H 0.06 0.31 -0.13 -0.55 8.47 8.17 2k2bA8 MET 20 HA 0.07 0.10 0.43 -0.75 4.52 4.36 2k2bA8 MET 20 HB2 -0.01 -0.09 0.01 -0.04 2.15 2.03 2k2bA8 MET 20 HB3 0.01 -0.04 0.05 -0.04 2.03 2.01 2k2bA8 MET 20 HG2 0.00 -0.06 0.13 -0.04 2.63 2.66 2k2bA8 MET 20 HG3 0.00 0.08 -0.23 -0.04 2.56 2.38 2k2bA8 MET 20 HE3 -0.01 -0.01 -0.16 -0.04 2.10 1.87 2k2bA8 SER 21 H -0.00 0.33 -0.42 -0.55 8.46 7.81 2k2bA8 SER 21 HA 0.00 0.12 0.69 -0.75 4.49 4.55 2k2bA8 SER 21 HB2 0.04 -0.05 0.03 -0.04 3.95 3.93 2k2bA8 SER 21 HB3 -0.02 0.02 0.06 -0.04 3.93 3.96 2k2bA8 GLN 22 H -0.04 0.22 -0.25 -0.55 8.47 7.86 2k2bA8 GLN 22 HA -0.08 -0.07 0.38 -0.75 4.36 3.83 2k2bA8 GLN 22 HB2 -0.09 0.11 0.14 -0.04 2.15 2.27 2k2bA8 GLN 22 HB3 -0.12 0.14 0.24 -0.04 2.02 2.24 2k2bA8 GLN 22 HG2 -0.17 0.02 -0.02 -0.04 2.40 2.19 2k2bA8 GLN 22 HG3 -0.14 -0.04 -0.14 -0.04 2.39 2.03 2k2bA8 GLN 22 HE21 -0.12 0.02 0.13 -0.04 6.97 6.96 2k2bA8 GLN 22 HE22 -0.00 -0.17 0.01 -0.04 7.69 7.49 2k2bA8 VAL 23 H -0.21 0.47 -0.14 -0.55 8.24 7.82 2k2bA8 VAL 23 HA -0.24 0.02 0.94 -0.75 4.13 4.09 2k2bA8 VAL 23 HB -1.14 0.10 0.04 -0.04 2.12 1.07 2k2bA8 VAL 23 HG13 -0.46 -0.08 -0.07 -0.04 0.97 0.32 2k2bA8 VAL 23 HG23 -0.55 0.01 -0.08 -0.04 0.95 0.29 2k2bA8 TYR 24 H -0.03 0.05 0.11 -0.55 8.29 7.88 2k2bA8 TYR 24 HA -0.08 0.21 0.42 -0.75 4.56 4.35 2k2bA8 TYR 24 HB2 -0.08 0.15 -0.09 -0.04 3.06 2.99 2k2bA8 TYR 24 HB3 -0.08 -0.01 -0.01 -0.04 2.98 2.84 2k2bA8 TYR 24 HD2 -0.04 0.17 0.01 -0.04 7.15 7.25 2k2bA8 TYR 24 HE2 -0.00 -0.02 0.06 -0.04 6.85 6.85 2k2bA8 GLY 25 H -0.11 -0.06 -0.40 -0.55 8.43 7.31 2k2bA8 GLY 25 HA2 -0.01 0.13 0.31 -0.51 4.01 3.94 2k2bA8 GLY 25 HA3 -0.01 -0.04 -0.55 -0.51 4.01 2.90 2k2bA8 ASP 26 H -0.13 0.39 0.33 -0.55 8.40 8.44 2k2bA8 ASP 26 HA -0.06 0.07 0.42 -0.75 4.63 4.31 2k2bA8 ASP 26 HB2 -0.08 0.09 0.06 -0.04 2.71 2.73 2k2bA8 ASP 26 HB3 0.03 -0.13 0.16 -0.04 2.70 2.73 2k2bA8 PRO 27 HA -0.07 0.29 0.29 -0.51 4.44 4.45 2k2bA8 PRO 27 HB2 -0.06 -0.12 0.09 -0.04 2.28 2.16 2k2bA8 PRO 27 HB3 -0.05 0.21 0.09 -0.04 2.02 2.23 2k2bA8 PRO 27 HG2 -0.14 -0.01 0.11 -0.04 2.03 1.95 2k2bA8 PRO 27 HG3 -0.17 0.24 0.13 -0.04 2.03 2.19 2k2bA8 PRO 27 HD2 -0.14 0.01 0.20 -0.04 3.68 3.71 2k2bA8 PRO 27 HD3 -0.29 0.33 0.15 -0.04 3.65 3.80 2k2bA8 LEU 28 H -0.04 0.12 -0.17 -0.55 8.37 7.74 2k2bA8 LEU 28 HA -0.04 0.09 0.43 -0.75 4.35 4.07 2k2bA8 LEU 28 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 2k2bA8 LEU 28 HB3 -0.02 0.03 -0.00 -0.04 1.64 1.61 2k2bA8 LEU 28 HG -0.01 0.04 0.01 -0.04 1.64 1.64 2k2bA8 LEU 28 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.86 2k2bA8 LEU 28 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 2k2bA8 ALA 29 H -0.07 0.12 -0.20 -0.55 8.40 7.70 2k2bA8 ALA 29 HA -0.22 0.05 0.47 -0.75 4.34 3.88 2k2bA8 ALA 29 HB3 -0.44 0.04 0.09 -0.04 1.41 1.05 2k2bA8 TYR 30 H -0.10 0.78 0.07 -0.55 8.29 8.49 2k2bA8 TYR 30 HA -0.40 0.00 0.48 -0.75 4.56 3.88 2k2bA8 TYR 30 HB2 -0.26 0.29 0.09 -0.04 3.06 3.14 2k2bA8 TYR 30 HB3 -0.19 0.05 -0.03 -0.04 2.98 2.78 2k2bA8 TYR 30 HD2 -0.42 0.16 -0.11 -0.04 7.15 6.74 2k2bA8 TYR 30 HE2 -0.47 -0.03 0.00 -0.04 6.85 6.31 2k2bA8 LEU 31 H -0.04 0.52 -0.28 -0.55 8.37 8.02 2k2bA8 LEU 31 HA -0.08 -0.02 0.38 -0.75 4.35 3.89 2k2bA8 LEU 31 HB2 -0.02 0.21 0.15 -0.04 1.64 1.93 2k2bA8 LEU 31 HB3 -0.08 0.11 0.16 -0.04 1.64 1.78 2k2bA8 LEU 31 HG -0.08 -0.03 -0.19 -0.04 1.64 1.31 2k2bA8 LEU 31 HD13 -0.05 -0.05 -0.27 -0.04 0.93 0.52 2k2bA8 LEU 31 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 2k2bA8 GLN 32 H -0.20 0.59 -0.15 -0.55 8.47 8.16 2k2bA8 GLN 32 HA -0.17 -0.01 0.39 -0.75 4.36 3.81 2k2bA8 GLN 32 HB2 -0.18 0.05 0.16 -0.04 2.15 2.14 2k2bA8 GLN 32 HB3 -0.47 0.16 0.22 -0.04 2.02 1.88 2k2bA8 GLN 32 HG2 -0.17 -0.03 -0.02 -0.04 2.40 2.14 2k2bA8 GLN 32 HG3 -0.54 -0.04 -0.18 -0.04 2.39 1.59 2k2bA8 GLN 32 HE21 0.18 -0.03 -0.02 -0.04 6.97 7.06 2k2bA8 GLN 32 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2k2bA8 GLU 33 H -0.51 0.62 -0.21 -0.55 8.60 7.95 2k2bA8 GLU 33 HA -0.35 -0.05 0.43 -0.75 4.29 3.57 2k2bA8 GLU 33 HB2 -0.48 0.16 0.15 -0.04 2.09 1.88 2k2bA8 GLU 33 HB3 -0.53 0.10 0.11 -0.04 1.99 1.63 2k2bA8 GLU 33 HG2 0.24 -0.06 0.04 -0.04 2.34 2.51 2k2bA8 GLU 33 HG3 0.11 0.08 -0.01 -0.04 2.34 2.47 2k2bA8 THR 34 H -0.40 0.72 -0.02 -0.55 8.28 8.02 2k2bA8 THR 34 HA -0.22 -0.05 0.33 -0.75 4.39 3.70 2k2bA8 THR 34 HB -0.01 -0.03 0.05 -0.04 4.32 4.29 2k2bA8 THR 34 HG23 -0.33 0.09 0.05 -0.04 1.22 0.99 2k2bA8 THR 35 H -0.21 0.45 -0.24 -0.55 8.28 7.73 2k2bA8 THR 35 HA -0.13 0.17 0.63 -0.75 4.39 4.31 2k2bA8 THR 35 HB -0.09 -0.21 0.18 -0.04 4.32 4.16 2k2bA8 THR 35 HG23 -0.07 0.03 0.03 -0.04 1.22 1.17 2k2bA8 LYS 36 H -0.10 0.30 -0.21 -0.55 8.42 7.86 2k2bA8 LYS 36 HA 0.11 0.08 0.68 -0.75 4.32 4.44 2k2bA8 LYS 36 HB2 0.12 0.12 0.16 -0.04 1.87 2.24 2k2bA8 LYS 36 HB3 0.16 -0.06 0.15 -0.04 1.79 2.00 2k2bA8 LYS 36 HG2 0.41 -0.12 0.03 -0.04 1.46 1.73 2k2bA8 LYS 36 HG3 0.18 -0.06 0.02 -0.04 1.46 1.57 2k2bA8 LYS 36 HD2 0.11 0.08 0.13 -0.04 1.69 1.97 2k2bA8 LYS 36 HD3 0.14 0.03 0.05 -0.04 1.68 1.86 2k2bA8 LYS 36 HE2 0.07 -0.04 0.01 -0.04 2.99 2.99 2k2bA8 LYS 36 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 2k2bA8 PHE 37 H -0.13 0.39 -0.20 -0.55 8.34 7.85 2k2bA8 PHE 37 HA 0.05 -0.01 0.35 -0.75 4.62 4.25 2k2bA8 PHE 37 HB2 -0.00 0.14 -0.29 -0.04 3.15 2.97 2k2bA8 PHE 37 HB3 -0.02 -0.09 0.09 -0.04 3.06 3.00 2k2bA8 PHE 37 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 2k2bA8 PHE 37 HE2 -0.13 -0.06 0.05 -0.04 7.38 7.19 2k2bA8 PHE 37 HZ 0.11 -0.12 0.01 -0.04 7.32 7.27 2k2bA8 VAL 38 H -0.04 0.15 -0.00 -0.55 8.24 7.80 2k2bA8 VAL 38 HA -0.15 -0.03 0.23 -0.75 4.13 3.43 2k2bA8 VAL 38 HB -1.46 0.02 0.09 -0.04 2.12 0.72 2k2bA8 VAL 38 HG13 -0.31 -0.00 0.00 -0.04 0.97 0.62 2k2bA8 VAL 38 HG23 -0.11 0.00 -0.35 -0.04 0.95 0.45 2k2bA8 THR 39 H 0.20 -0.05 -0.43 -0.55 8.28 7.44 2k2bA8 THR 39 HA 0.13 0.17 0.58 -0.75 4.39 4.52 2k2bA8 THR 39 HB 0.14 -0.10 0.03 -0.04 4.32 4.34 2k2bA8 THR 39 HG23 0.06 -0.04 -0.09 -0.04 1.22 1.11 2k2bA8 GLU 40 H 0.21 0.04 0.03 -0.55 8.60 8.34 2k2bA8 GLU 40 HA -0.12 0.16 0.34 -0.75 4.29 3.92 2k2bA8 GLU 40 HB2 -0.19 0.11 0.03 -0.04 2.09 2.00 2k2bA8 GLU 40 HB3 -0.95 -0.03 0.07 -0.04 1.99 1.04 2k2bA8 GLU 40 HG2 -0.56 -0.25 -0.12 -0.04 2.34 1.37 2k2bA8 GLU 40 HG3 -0.25 0.06 0.03 -0.04 2.34 2.14 2k2bA8 ARG 41 H -0.24 0.25 0.19 -0.55 8.46 8.11 2k2bA8 ARG 41 HA -0.93 0.09 0.35 -0.75 4.34 3.11 2k2bA8 ARG 41 HB2 -0.11 0.05 0.03 -0.04 1.90 1.83 2k2bA8 ARG 41 HB3 -0.13 0.09 0.11 -0.04 1.80 1.84 2k2bA8 ARG 41 HG2 -0.11 -0.03 0.10 -0.04 1.67 1.58 2k2bA8 ARG 41 HG3 -0.10 0.03 -0.15 -0.04 1.67 1.41 2k2bA8 ARG 41 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 2k2bA8 ARG 41 HD3 -0.03 0.04 0.01 -0.04 3.22 3.20 2k2bA8 GLU 42 H -0.25 0.09 -0.15 -0.55 8.60 7.74 2k2bA8 GLU 42 HA -0.00 0.10 0.27 -0.75 4.29 3.90 2k2bA8 GLU 42 HB2 -0.34 -0.05 -0.03 -0.04 2.09 1.63 2k2bA8 GLU 42 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2k2bA8 GLU 42 HG2 -0.07 0.03 -0.00 -0.04 2.34 2.26 2k2bA8 GLU 42 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2k2bA8 TYR 43 H -0.29 0.13 -0.85 -0.55 8.29 6.74 2k2bA8 TYR 43 HA 0.05 0.14 0.76 -0.75 4.56 4.77 2k2bA8 TYR 43 HB2 0.06 0.03 0.18 -0.04 3.06 3.29 2k2bA8 TYR 43 HB3 -0.03 0.05 0.02 -0.04 2.98 2.98 2k2bA8 TYR 43 HD2 0.05 0.00 -0.12 -0.04 7.15 7.04 2k2bA8 TYR 43 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 2k2bA8 TYR 44 H -0.00 0.33 0.12 -0.55 8.29 8.19 2k2bA8 TYR 44 HA 0.49 0.22 0.15 -0.75 4.56 4.67 2k2bA8 TYR 44 HB2 0.12 -0.00 0.10 -0.04 3.06 3.24 2k2bA8 TYR 44 HB3 0.39 -0.03 0.03 -0.04 2.98 3.33 2k2bA8 TYR 44 HD2 0.21 -0.08 -0.24 -0.04 7.15 7.00 2k2bA8 TYR 44 HE2 0.11 -0.05 -0.59 -0.04 6.85 6.28 2k2bA8 GLU 45 H 0.09 0.45 -0.35 -0.55 8.60 8.24 2k2bA8 GLU 45 HA 0.29 0.20 0.97 -0.75 4.29 4.99 2k2bA8 GLU 45 HB2 0.02 0.10 0.01 -0.04 2.09 2.19 2k2bA8 GLU 45 HB3 0.11 0.01 0.17 -0.04 1.99 2.24 2k2bA8 GLU 45 HG2 0.01 -0.07 -0.16 -0.04 2.34 2.07 2k2bA8 GLU 45 HG3 0.01 -0.07 0.02 -0.04 2.34 2.26 2k2bA8 ASP 46 H 0.38 0.25 -0.12 -0.55 8.40 8.36 2k2bA8 ASP 46 HA 0.23 0.17 0.93 -0.75 4.63 5.20 2k2bA8 ASP 46 HB2 0.37 0.23 0.07 -0.04 2.71 3.34 2k2bA8 ASP 46 HB3 0.02 -0.07 0.02 -0.04 2.70 2.62 2k2bA8 PHE 47 H 0.60 0.62 0.26 -0.55 8.34 9.27 2k2bA8 PHE 47 HA -0.13 0.08 0.44 -0.75 4.62 4.24 2k2bA8 PHE 47 HB2 -0.01 -0.19 0.16 -0.04 3.15 3.07 2k2bA8 PHE 47 HB3 -0.12 0.21 -0.17 -0.04 3.06 2.94 2k2bA8 PHE 47 HD2 0.07 -0.05 0.02 -0.04 7.28 7.29 2k2bA8 PHE 47 HE2 0.10 0.12 0.06 -0.04 7.38 7.62 2k2bA8 PHE 47 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.31 2k2bA8 GLY 48 H 0.13 0.13 0.05 -0.55 8.43 8.20 2k2bA8 GLY 48 HA2 -0.15 0.19 0.26 -0.51 4.01 3.79 2k2bA8 GLY 48 HA3 -0.16 0.10 0.51 -0.51 4.01 3.96 2k2bA8 TYR 49 H 0.50 0.01 -0.26 -0.55 8.29 7.99 2k2bA8 TYR 49 HA 0.38 0.16 0.74 -0.75 4.56 5.09 2k2bA8 TYR 49 HB2 0.33 -0.14 0.08 -0.04 3.06 3.29 2k2bA8 TYR 49 HB3 0.24 0.05 0.10 -0.04 2.98 3.32 2k2bA8 TYR 49 HD2 0.29 0.07 -0.08 -0.04 7.15 7.38 2k2bA8 TYR 49 HE2 0.10 0.05 -0.17 -0.04 6.85 6.80 2k2bA8 GLY 50 H 0.12 0.28 0.04 -0.55 8.43 8.33 2k2bA8 GLY 50 HA2 -0.00 -0.20 0.27 -0.51 4.01 3.57 2k2bA8 GLY 50 HA3 -0.01 0.05 0.39 -0.51 4.01 3.92 2k2bA8 GLU 51 H 0.06 0.18 0.09 -0.55 8.60 8.39 2k2bA8 GLU 51 HA 0.05 0.27 0.60 -0.75 4.29 4.45 2k2bA8 GLU 51 HB2 0.00 0.06 0.05 -0.04 2.09 2.16 2k2bA8 GLU 51 HB3 -0.01 -0.10 -0.13 -0.04 1.99 1.70 2k2bA8 GLU 51 HG2 0.01 0.21 -0.12 -0.04 2.34 2.40 2k2bA8 GLU 51 HG3 -0.03 -0.03 -0.07 -0.04 2.34 2.17 2k2bA8 CYS 52 H 0.16 -0.11 -0.12 -0.55 8.50 7.88 2k2bA8 CYS 52 HA 0.05 0.50 0.65 -0.75 4.58 5.02 2k2bA8 CYS 52 HB2 0.25 -0.14 0.16 -0.04 2.97 3.20 2k2bA8 CYS 52 HB3 0.04 0.07 -0.06 -0.04 2.97 2.97 2k2bA8 PHE 53 H 0.28 -0.02 -0.05 -0.55 8.34 7.99 2k2bA8 PHE 53 HA -0.10 0.14 0.54 -0.75 4.62 4.44 2k2bA8 PHE 53 HB2 -0.49 0.06 -0.02 -0.04 3.15 2.66 2k2bA8 PHE 53 HB3 0.09 -0.14 -0.04 -0.04 3.06 2.93 2k2bA8 PHE 53 HD2 -0.18 -0.01 -0.14 -0.04 7.28 6.91 2k2bA8 PHE 53 HE2 -0.01 0.01 -0.19 -0.04 7.38 7.15 2k2bA8 PHE 53 HZ -0.00 0.06 -0.07 -0.04 7.32 7.26 2k2bA8 ASN 54 H 0.21 0.03 -0.23 -0.55 8.53 8.00 2k2bA8 ASN 54 HA -0.15 0.05 0.48 -0.75 4.76 4.39 2k2bA8 ASN 54 HB2 -0.02 -0.08 0.10 -0.04 2.88 2.84 2k2bA8 ASN 54 HB3 0.05 0.37 0.00 -0.04 2.79 3.17 2k2bA8 ASN 54 HD21 0.12 0.35 0.04 -0.04 7.03 7.50 2k2bA8 ASN 54 HD22 0.14 -0.08 0.06 -0.04 7.74 7.81 2k2bA8 SER 55 H -0.26 0.10 0.10 -0.55 8.46 7.85 2k2bA8 SER 55 HA 0.01 0.16 0.42 -0.75 4.49 4.32 2k2bA8 SER 55 HB2 0.01 0.10 0.01 -0.04 3.95 4.03 2k2bA8 SER 55 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.90 2k2bA8 THR 56 H -0.07 0.03 -0.09 -0.55 8.28 7.60 2k2bA8 THR 56 HA 0.01 0.11 0.54 -0.75 4.39 4.30 2k2bA8 THR 56 HB 0.08 -0.01 0.02 -0.04 4.32 4.38 2k2bA8 THR 56 HG23 0.15 -0.00 0.03 -0.04 1.22 1.35 2k2bA8 GLU 57 H -0.02 0.34 0.14 -0.55 8.60 8.51 2k2bA8 GLU 57 HA -0.05 0.10 0.47 -0.75 4.29 4.06 2k2bA8 GLU 57 HB2 -0.04 -0.05 0.04 -0.04 2.09 2.00 2k2bA8 GLU 57 HB3 -0.02 0.17 0.06 -0.04 1.99 2.16 2k2bA8 GLU 57 HG2 -0.04 -0.10 0.22 -0.04 2.34 2.38 2k2bA8 GLU 57 HG3 -0.02 0.02 0.09 -0.04 2.34 2.38 2k2bA8 SER 58 H -0.25 0.45 0.06 -0.55 8.46 8.17 2k2bA8 SER 58 HA -0.22 0.11 0.67 -0.75 4.49 4.29 2k2bA8 SER 58 HB2 -1.03 0.06 0.12 -0.04 3.95 3.06 2k2bA8 SER 58 HB3 -0.53 -0.11 0.09 -0.04 3.93 3.34 2k2bA8 GLU 59 H -0.11 0.40 0.10 -0.55 8.60 8.45 2k2bA8 GLU 59 HA -0.10 0.02 0.22 -0.75 4.29 3.67 2k2bA8 GLU 59 HB2 -0.06 -0.00 0.07 -0.04 2.09 2.06 2k2bA8 GLU 59 HB3 -0.05 0.00 0.06 -0.04 1.99 1.97 2k2bA8 GLU 59 HG2 -0.05 -0.02 -0.02 -0.04 2.34 2.20 2k2bA8 GLU 59 HG3 -0.06 0.15 0.05 -0.04 2.34 2.44 2k2bA8 VAL 60 H -0.10 -0.01 -0.28 -0.55 8.24 7.31 2k2bA8 VAL 60 HA -0.04 0.18 0.70 -0.75 4.13 4.22 2k2bA8 VAL 60 HB -0.06 -0.03 0.04 -0.04 2.12 2.02 2k2bA8 VAL 60 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.90 2k2bA8 VAL 60 HG23 -0.04 -0.00 -0.00 -0.04 0.95 0.87 2k2bA8 GLN 61 H -0.14 -0.01 -0.17 -0.55 8.47 7.60 2k2bA8 GLN 61 HA -0.00 0.17 0.69 -0.75 4.36 4.47 2k2bA8 GLN 61 HB2 -0.26 -0.04 0.09 -0.04 2.15 1.89 2k2bA8 GLN 61 HB3 0.14 0.05 0.17 -0.04 2.02 2.34 2k2bA8 GLN 61 HG2 -0.06 -0.11 -0.08 -0.04 2.40 2.11 2k2bA8 GLN 61 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2k2bA8 GLN 61 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.93 2k2bA8 GLN 61 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 2k2bA8 CYS 62 H -0.09 0.16 -0.48 -0.55 8.50 7.55 2k2bA8 CYS 62 HA -0.08 0.35 0.50 -0.75 4.58 4.59 2k2bA8 CYS 62 HB2 0.01 0.00 -0.14 -0.04 2.97 2.80 2k2bA8 CYS 62 HB3 -0.11 0.04 -0.12 -0.04 2.97 2.73 2k2bA8 GLU 63 H -0.29 0.37 0.18 -0.55 8.60 8.30 2k2bA8 GLU 63 HA -0.22 0.14 1.07 -0.75 4.29 4.53 2k2bA8 GLU 63 HB2 -0.46 0.12 0.21 -0.04 2.09 1.92 2k2bA8 GLU 63 HB3 -0.24 -0.22 0.07 -0.04 1.99 1.56 2k2bA8 GLU 63 HG2 -0.07 0.21 -0.10 -0.04 2.34 2.33 2k2bA8 GLU 63 HG3 -0.09 0.18 -0.11 -0.04 2.34 2.28 2k2bA8 LEU 64 H -0.21 0.18 0.04 -0.55 8.37 7.83 2k2bA8 LEU 64 HA -0.29 0.36 0.92 -0.75 4.35 4.58 2k2bA8 LEU 64 HB2 -0.03 0.18 0.07 -0.04 1.64 1.83 2k2bA8 LEU 64 HB3 -0.10 -0.06 0.05 -0.04 1.64 1.48 2k2bA8 LEU 64 HG -0.03 0.02 -0.10 -0.04 1.64 1.49 2k2bA8 LEU 64 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2k2bA8 LEU 64 HD23 -0.09 -0.05 0.01 -0.04 0.89 0.72 2k2bA8 ILE 65 H -0.04 0.00 0.15 -0.55 8.25 7.81 2k2bA8 ILE 65 HA 0.20 0.22 0.58 -0.75 4.18 4.43 2k2bA8 ILE 65 HB 0.05 0.03 0.15 -0.04 1.89 2.07 2k2bA8 ILE 65 HG12 -0.01 -0.09 -0.02 -0.04 1.49 1.34 2k2bA8 ILE 65 HG13 0.01 0.04 -0.19 -0.04 1.21 1.03 2k2bA8 ILE 65 HG23 0.03 0.01 -0.18 -0.04 0.93 0.75 2k2bA8 ILE 65 HD13 0.00 0.01 -0.02 -0.04 0.88 0.82 2k2bA8 THR 66 H 0.02 -0.05 0.00 -0.55 8.28 7.71 2k2bA8 THR 66 HA 0.02 0.14 0.26 -0.75 4.39 4.05 2k2bA8 THR 66 HB -0.01 -0.18 0.20 -0.04 4.32 4.29 2k2bA8 THR 66 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 2k2bA8 GLY 67 H 0.18 -0.05 -0.08 -0.55 8.43 7.93 2k2bA8 GLY 67 HA2 0.07 0.16 0.32 -0.51 4.01 4.06 2k2bA8 GLY 67 HA3 0.06 0.11 0.44 -0.51 4.01 4.11 2k2bA8 GLU 68 H 0.10 0.12 0.09 -0.55 8.60 8.36 2k2bA8 GLU 68 HA 0.02 0.17 0.16 -0.75 4.29 3.89 2k2bA8 GLU 68 HB2 0.04 0.04 0.01 -0.04 2.09 2.14 2k2bA8 GLU 68 HB3 0.01 -0.07 0.00 -0.04 1.99 1.89 2k2bA8 GLU 68 HG2 0.05 0.02 0.04 -0.04 2.34 2.41 2k2bA8 GLU 68 HG3 0.05 -0.07 -0.01 -0.04 2.34 2.27 2k2bA8 PHE 69 H 0.33 -0.04 -0.06 -0.55 8.34 8.02 2k2bA8 PHE 69 HA -0.15 0.07 0.13 -0.75 4.62 3.92 2k2bA8 PHE 69 HB2 -0.14 0.04 0.05 -0.04 3.15 3.05 2k2bA8 PHE 69 HB3 -0.09 -0.08 0.10 -0.04 3.06 2.95 2k2bA8 PHE 69 HD2 -0.05 -0.18 -0.13 -0.04 7.28 6.88 2k2bA8 PHE 69 HE2 0.12 -0.08 -0.34 -0.04 7.38 7.04 2k2bA8 PHE 69 HZ 0.38 0.18 -0.05 -0.04 7.32 7.79 2k2bA8 ASP 70 H -0.32 0.01 -0.54 -0.55 8.40 7.00 2k2bA8 ASP 70 HA -1.15 0.09 0.17 -0.75 4.63 2.99 2k2bA8 ASP 70 HB2 -0.34 0.01 -0.00 -0.04 2.71 2.34 2k2bA8 ASP 70 HB3 -0.24 0.02 0.05 -0.04 2.70 2.49 2k2bA8 PRO 71 HA -0.25 0.13 0.45 -0.51 4.44 4.26 2k2bA8 PRO 71 HB2 -0.17 0.07 0.18 -0.04 2.28 2.32 2k2bA8 PRO 71 HB3 -0.22 0.04 0.14 -0.04 2.02 1.94 2k2bA8 PRO 71 HG2 -0.35 0.03 -0.02 -0.04 2.03 1.65 2k2bA8 PRO 71 HG3 -0.39 0.04 0.05 -0.04 2.03 1.69 2k2bA8 PRO 71 HD2 -0.86 0.06 0.14 -0.04 3.68 2.98 2k2bA8 PRO 71 HD3 -0.82 0.16 0.12 -0.04 3.65 3.07 2k2bA8 LYS 72 H -0.23 0.11 -0.87 -0.55 8.42 6.88 2k2bA8 LYS 72 HA -0.11 0.05 0.35 -0.75 4.32 3.86 2k2bA8 LYS 72 HB2 -0.11 -0.02 0.03 -0.04 1.87 1.74 2k2bA8 LYS 72 HB3 -0.11 0.01 0.04 -0.04 1.79 1.70 2k2bA8 LYS 72 HG2 -0.06 0.03 -0.25 -0.04 1.46 1.13 2k2bA8 LYS 72 HG3 -0.05 -0.01 -0.00 -0.04 1.46 1.35 2k2bA8 LYS 72 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2k2bA8 LYS 72 HD3 -0.05 0.01 -0.04 -0.04 1.68 1.56 2k2bA8 LYS 72 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 2k2bA8 LYS 72 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2k2bA8 LEU 73 H -0.12 0.17 -0.19 -0.55 8.37 7.67 2k2bA8 LEU 73 HA -0.10 0.19 0.71 -0.75 4.35 4.41 2k2bA8 LEU 73 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.65 2k2bA8 LEU 73 HB3 -0.06 -0.02 -0.01 -0.04 1.64 1.51 2k2bA8 LEU 73 HG -0.06 -0.04 -0.03 -0.04 1.64 1.48 2k2bA8 LEU 73 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.79 2k2bA8 LEU 73 HD23 -0.10 0.01 -0.21 -0.04 0.89 0.55 2k2bA8 LEU 74 H -0.15 0.17 -0.56 -0.55 8.37 7.28 2k2bA8 LEU 74 HA -0.11 0.08 0.71 -0.75 4.35 4.27 2k2bA8 LEU 74 HB2 -0.18 -0.08 0.11 -0.04 1.64 1.45 2k2bA8 LEU 74 HB3 -0.12 0.08 0.19 -0.04 1.64 1.76 2k2bA8 LEU 74 HG -0.16 -0.05 0.05 -0.04 1.64 1.44 2k2bA8 LEU 74 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.00 2k2bA8 LEU 74 HD23 -0.36 0.00 0.08 -0.04 0.89 0.57 2k2bA8 PRO 75 HA -0.24 0.07 0.30 -0.51 4.44 4.06 2k2bA8 PRO 75 HB2 0.06 -0.01 -0.04 -0.04 2.28 2.26 2k2bA8 PRO 75 HB3 0.01 0.04 0.11 -0.04 2.02 2.15 2k2bA8 PRO 75 HG2 0.18 -0.04 0.02 -0.04 2.03 2.15 2k2bA8 PRO 75 HG3 0.09 0.06 0.08 -0.04 2.03 2.22 2k2bA8 PRO 75 HD2 -0.01 0.03 0.29 -0.04 3.68 3.96 2k2bA8 PRO 75 HD3 -0.03 0.25 0.24 -0.04 3.65 4.07 2k2bA8 TYR 76 H 0.04 0.12 0.10 -0.55 8.29 7.99 2k2bA8 TYR 76 HA 0.06 0.17 0.51 -0.75 4.56 4.55 2k2bA8 TYR 76 HB2 0.03 -0.02 0.24 -0.04 3.06 3.27 2k2bA8 TYR 76 HB3 0.04 -0.02 0.06 -0.04 2.98 3.03 2k2bA8 TYR 76 HD2 0.03 -0.01 0.04 -0.04 7.15 7.17 2k2bA8 TYR 76 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 2k2bA8 ASP 77 H 0.15 0.46 0.14 -0.55 8.40 8.60 2k2bA8 ASP 77 HA 0.10 0.16 0.87 -0.75 4.63 5.01 2k2bA8 ASP 77 HB2 0.20 0.05 0.13 -0.04 2.71 3.06 2k2bA8 ASP 77 HB3 0.08 -0.11 0.05 -0.04 2.70 2.68 2k2bA8 LYS 78 H 0.09 0.23 0.01 -0.55 8.42 8.20 2k2bA8 LYS 78 HA 0.15 0.11 0.21 -0.75 4.32 4.04 2k2bA8 LYS 78 HB2 0.06 0.06 0.11 -0.04 1.87 2.06 2k2bA8 LYS 78 HB3 0.03 -0.11 0.19 -0.04 1.79 1.86 2k2bA8 LYS 78 HG2 -0.02 0.03 0.00 -0.04 1.46 1.44 2k2bA8 LYS 78 HG3 -0.01 0.03 -0.16 -0.04 1.46 1.27 2k2bA8 LYS 78 HD2 0.13 -0.01 -0.00 -0.04 1.69 1.77 2k2bA8 LYS 78 HD3 0.07 0.01 -0.00 -0.04 1.68 1.71 2k2bA8 LYS 78 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 2k2bA8 LYS 78 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 2k2bA8 ARG 79 H 0.06 0.12 0.04 -0.55 8.46 8.13 2k2bA8 ARG 79 HA 0.12 0.10 0.35 -0.75 4.34 4.16 2k2bA8 ARG 79 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 2k2bA8 ARG 79 HB3 0.03 -0.02 0.07 -0.04 1.80 1.83 2k2bA8 ARG 79 HG2 -0.02 0.02 -0.17 -0.04 1.67 1.46 2k2bA8 ARG 79 HG3 0.13 0.00 0.06 -0.04 1.67 1.82 2k2bA8 ARG 79 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2k2bA8 ARG 79 HD3 -0.02 0.12 0.01 -0.04 3.22 3.29 2k2bA8 LEU 80 H 0.14 0.01 -0.34 -0.55 8.37 7.62 2k2bA8 LEU 80 HA 0.13 0.06 0.37 -0.75 4.35 4.16 2k2bA8 LEU 80 HB2 0.21 -0.03 0.10 -0.04 1.64 1.88 2k2bA8 LEU 80 HB3 0.51 0.06 0.01 -0.04 1.64 2.17 2k2bA8 LEU 80 HG 0.23 0.04 -0.02 -0.04 1.64 1.84 2k2bA8 LEU 80 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.82 2k2bA8 LEU 80 HD23 -0.27 0.02 0.00 -0.04 0.89 0.60 2k2bA8 ALA 81 H 0.30 0.52 0.07 -0.55 8.40 8.74 2k2bA8 ALA 81 HA 0.42 -0.01 0.37 -0.75 4.34 4.36 2k2bA8 ALA 81 HB3 0.20 0.02 0.11 -0.04 1.41 1.70 2k2bA8 TRP 82 H 0.38 0.52 -0.29 -0.55 7.97 8.04 2k2bA8 TRP 82 HA 0.05 -0.00 0.40 -0.75 4.62 4.31 2k2bA8 TRP 82 HB2 0.03 0.02 0.09 -0.04 3.23 3.34 2k2bA8 TRP 82 HB3 0.08 0.16 0.19 -0.04 3.23 3.62 2k2bA8 TRP 82 HD1 -0.72 0.01 -0.14 -0.04 7.22 6.33 2k2bA8 TRP 82 HE1 -0.32 0.00 -0.09 -0.04 10.20 9.75 2k2bA8 TRP 82 HE3 0.01 -0.01 -0.00 -0.04 7.59 7.54 2k2bA8 TRP 82 HZ2 -0.08 0.11 -0.03 -0.04 7.44 7.39 2k2bA8 TRP 82 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 2k2bA8 TRP 82 HH2 -0.03 0.01 -0.02 -0.04 7.19 7.11 2k2bA8 HIS 83 H 0.40 0.54 -0.09 -0.55 8.41 8.71 2k2bA8 HIS 83 HA -0.29 0.02 0.37 -0.75 4.63 3.97 2k2bA8 HIS 83 HB2 -0.28 0.14 0.23 -0.04 3.26 3.32 2k2bA8 HIS 83 HB3 -0.28 -0.08 0.02 -0.04 3.20 2.81 2k2bA8 HIS 83 HD2 -0.66 -0.08 -0.02 -0.04 6.97 6.17 2k2bA8 HIS 83 HE1 -0.09 -0.04 0.03 -0.04 7.75 7.61 2k2bA8 PHE 84 H 0.04 0.51 -0.01 -0.55 8.34 8.33 2k2bA8 PHE 84 HA 0.54 -0.03 0.41 -0.75 4.62 4.78 2k2bA8 PHE 84 HB2 0.13 0.09 0.12 -0.04 3.15 3.45 2k2bA8 PHE 84 HB3 0.13 -0.01 0.07 -0.04 3.06 3.20 2k2bA8 PHE 84 HD2 0.19 -0.02 -0.13 -0.04 7.28 7.28 2k2bA8 PHE 84 HE2 -0.04 -0.04 -0.01 -0.04 7.38 7.25 2k2bA8 PHE 84 HZ -0.11 0.01 0.04 -0.04 7.32 7.22 2k2bA8 LYS 85 H 0.15 0.67 -0.22 -0.55 8.42 8.47 2k2bA8 LYS 85 HA 0.21 -0.02 0.55 -0.75 4.32 4.31 2k2bA8 LYS 85 HB2 -0.11 0.19 0.18 -0.04 1.87 2.09 2k2bA8 LYS 85 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.73 2k2bA8 LYS 85 HG2 0.05 -0.05 0.04 -0.04 1.46 1.45 2k2bA8 LYS 85 HG3 0.06 0.08 0.07 -0.04 1.46 1.63 2k2bA8 LYS 85 HD2 0.05 -0.04 -0.06 -0.04 1.69 1.60 2k2bA8 LYS 85 HD3 0.07 -0.00 -0.18 -0.04 1.68 1.53 2k2bA8 LYS 85 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.94 2k2bA8 LYS 85 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 2k2bA8 GLU 86 H -0.25 0.54 -0.08 -0.55 8.60 8.27 2k2bA8 GLU 86 HA -0.13 0.04 0.37 -0.75 4.29 3.81 2k2bA8 GLU 86 HB2 -0.44 0.05 0.11 -0.04 2.09 1.77 2k2bA8 GLU 86 HB3 -0.18 -0.08 0.05 -0.04 1.99 1.73 2k2bA8 GLU 86 HG2 -0.63 -0.04 -0.04 -0.04 2.34 1.60 2k2bA8 GLU 86 HG3 -1.21 0.21 0.02 -0.04 2.34 1.32 2k2bA8 PHE 87 H 0.06 0.41 -0.35 -0.55 8.34 7.91 2k2bA8 PHE 87 HA -0.13 0.02 0.56 -0.75 4.62 4.31 2k2bA8 PHE 87 HB2 0.17 0.10 0.26 -0.04 3.15 3.64 2k2bA8 PHE 87 HB3 0.10 -0.09 0.08 -0.04 3.06 3.12 2k2bA8 PHE 87 HD2 -0.54 -0.08 -0.29 -0.04 7.28 6.33 2k2bA8 PHE 87 HE2 -0.37 -0.00 -0.13 -0.04 7.38 6.83 2k2bA8 PHE 87 HZ 0.03 -0.11 -0.06 -0.04 7.32 7.15 2k2bA8 CYS 88 H 0.34 0.52 0.17 -0.55 8.50 8.98 2k2bA8 CYS 88 HA 0.12 -0.03 0.88 -0.75 4.58 4.79 2k2bA8 CYS 88 HB2 -0.04 -0.11 0.08 -0.04 2.97 2.87 2k2bA8 CYS 88 HB3 0.19 0.13 0.11 -0.04 2.97 3.36 2k2bA8 TYR 89 H 0.32 0.31 0.05 -0.55 8.29 8.42 2k2bA8 TYR 89 HA 0.28 0.16 0.57 -0.75 4.56 4.81 2k2bA8 TYR 89 HB2 0.20 -0.06 0.12 -0.04 3.06 3.28 2k2bA8 TYR 89 HB3 0.06 0.06 0.26 -0.04 2.98 3.32 2k2bA8 TYR 89 HD2 0.17 0.03 0.04 -0.04 7.15 7.35 2k2bA8 TYR 89 HE2 -0.04 -0.02 0.00 -0.04 6.85 6.75 2k2bA8 LYS 90 H 0.10 0.06 -0.55 -0.55 8.42 7.48 2k2bA8 LYS 90 HA -0.09 0.12 0.82 -0.75 4.32 4.41 2k2bA8 LYS 90 HB2 0.04 0.07 -0.02 -0.04 1.87 1.92 2k2bA8 LYS 90 HB3 -0.03 -0.21 0.04 -0.04 1.79 1.55 2k2bA8 LYS 90 HG2 -0.01 0.12 -0.08 -0.04 1.46 1.45 2k2bA8 LYS 90 HG3 -0.04 0.08 0.02 -0.04 1.46 1.48 2k2bA8 LYS 90 HD2 -0.09 -0.07 0.01 -0.04 1.69 1.50 2k2bA8 LYS 90 HD3 -0.10 0.06 -0.07 -0.04 1.68 1.54 2k2bA8 LYS 90 HE2 -0.20 -0.03 -0.06 -0.04 2.99 2.66 2k2bA8 LYS 90 HE3 -0.25 -0.02 -0.17 -0.04 2.99 2.51 2k2bA8 THR 91 H -0.08 0.13 0.13 -0.55 8.28 7.91 2k2bA8 THR 91 HA -0.04 0.19 0.71 -0.75 4.39 4.49 2k2bA8 THR 91 HB -0.08 0.01 0.04 -0.04 4.32 4.26 2k2bA8 THR 91 HG23 -0.05 -0.01 -0.06 -0.04 1.22 1.06 2k2bA8 SER 92 H -0.04 -0.07 -0.21 -0.55 8.46 7.59 2k2bA8 SER 92 HA -0.02 0.05 0.51 -0.75 4.49 4.27 2k2bA8 SER 92 HB2 -0.04 0.02 -0.03 -0.04 3.95 3.85 2k2bA8 SER 92 HB3 -0.04 0.08 -0.01 -0.04 3.93 3.92 2k2bA8 ALA 93 H 0.00 0.14 0.16 -0.55 8.40 8.16 2k2bA8 ALA 93 HA 0.04 0.38 0.82 -0.75 4.34 4.81 2k2bA8 ALA 93 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 2k2bA8 HIS 94 H 0.09 0.30 0.01 -0.55 8.41 8.27 2k2bA8 HIS 94 HA 0.05 -0.01 0.23 -0.75 4.63 4.14 2k2bA8 HIS 94 HB2 0.01 -0.07 -0.18 -0.04 3.26 2.99 2k2bA8 HIS 94 HB3 0.00 0.21 0.08 -0.04 3.20 3.45 2k2bA8 HIS 94 HD2 0.07 -0.00 0.04 -0.04 6.97 7.03 2k2bA8 HIS 94 HE1 0.10 -0.05 -0.01 -0.04 7.75 7.75 2k2bA8 GLY 95 H 0.00 0.45 -0.52 -0.55 8.43 7.81 2k2bA8 GLY 95 HA2 -0.29 -0.05 0.26 -0.51 4.01 3.41 2k2bA8 GLY 95 HA3 -0.24 0.07 0.85 -0.51 4.01 4.18 2k2bA8 ILE 96 H -0.23 0.10 -0.04 -0.55 8.25 7.53 2k2bA8 ILE 96 HA -0.15 0.01 0.32 -0.75 4.18 3.61 2k2bA8 ILE 96 HB -0.14 0.23 0.02 -0.04 1.89 1.96 2k2bA8 ILE 96 HG12 -0.05 -0.02 -0.05 -0.04 1.49 1.32 2k2bA8 ILE 96 HG13 -0.04 0.03 -0.37 -0.04 1.21 0.78 2k2bA8 ILE 96 HG23 -0.09 -0.01 -0.21 -0.04 0.93 0.58 2k2bA8 ILE 96 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.72 2k2bA8 PRO 97 HA -0.22 -0.04 0.14 -0.51 4.44 3.81 2k2bA8 PRO 97 HB2 -0.05 0.12 -0.02 -0.04 2.28 2.28 2k2bA8 PRO 97 HB3 -0.06 -0.08 -0.14 -0.04 2.02 1.71 2k2bA8 PRO 97 HG2 -0.06 0.05 0.07 -0.04 2.03 2.06 2k2bA8 PRO 97 HG3 -0.10 -0.02 0.09 -0.04 2.03 1.96 2k2bA8 PRO 97 HD2 -0.09 0.12 0.13 -0.04 3.68 3.80 2k2bA8 PRO 97 HD3 -0.14 0.07 0.17 -0.04 3.65 3.71 2k2bA8 MET 98 H -0.17 0.08 -0.01 -0.55 8.47 7.83 2k2bA8 MET 98 HA -0.08 0.17 0.57 -0.75 4.52 4.42 2k2bA8 MET 98 HB2 -0.00 -0.15 0.16 -0.04 2.15 2.11 2k2bA8 MET 98 HB3 -0.09 -0.01 0.02 -0.04 2.03 1.91 2k2bA8 MET 98 HG2 -0.31 0.17 -0.01 -0.04 2.63 2.44 2k2bA8 MET 98 HG3 -0.01 0.10 0.01 -0.04 2.56 2.62 2k2bA8 MET 98 HE3 -0.10 0.05 -0.05 -0.04 2.10 1.96 2k2bA8 ILE 99 H 0.06 0.12 0.04 -0.55 8.25 7.91 2k2bA8 ILE 99 HA 0.16 0.11 0.35 -0.75 4.18 4.05 2k2bA8 ILE 99 HB 0.19 -0.03 0.09 -0.04 1.89 2.10 2k2bA8 ILE 99 HG12 -0.64 -0.02 -0.02 -0.04 1.49 0.78 2k2bA8 ILE 99 HG13 -0.25 0.03 -0.03 -0.04 1.21 0.92 2k2bA8 ILE 99 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 2k2bA8 ILE 99 HD13 -0.20 0.00 0.01 -0.04 0.88 0.65 2k2bA8 GLY 100 H 0.14 0.03 -0.09 -0.55 8.43 7.97 2k2bA8 GLY 100 HA2 0.07 0.26 0.80 -0.51 4.01 4.63 2k2bA8 GLY 100 HA3 0.11 -0.04 0.27 -0.51 4.01 3.84 2k2bA8 GLU 101 H 0.10 0.13 0.14 -0.55 8.60 8.43 2k2bA8 GLU 101 HA 0.01 0.19 0.87 -0.75 4.29 4.60 2k2bA8 GLU 101 HB2 0.04 0.03 -0.13 -0.04 2.09 1.99 2k2bA8 GLU 101 HB3 0.06 -0.02 0.06 -0.04 1.99 2.04 2k2bA8 GLU 101 HG2 0.03 -0.03 -0.07 -0.04 2.34 2.23 2k2bA8 GLU 101 HG3 0.04 0.06 -0.30 -0.04 2.34 2.10 2k2bA8 ALA 102 H -0.05 0.17 0.01 -0.55 8.40 7.99 2k2bA8 ALA 102 HA 0.06 0.37 0.75 -0.75 4.34 4.77 2k2bA8 ALA 102 HB3 -0.59 -0.02 -0.21 -0.04 1.41 0.55 2k2bA8 PRO 103 HA 0.04 -0.03 0.41 -0.51 4.44 4.35 2k2bA8 PRO 103 HB2 0.12 0.02 0.04 -0.04 2.28 2.41 2k2bA8 PRO 103 HB3 0.06 -0.00 0.04 -0.04 2.02 2.07 2k2bA8 PRO 103 HG2 0.10 0.04 0.08 -0.04 2.03 2.21 2k2bA8 PRO 103 HG3 0.07 -0.02 0.03 -0.04 2.03 2.06 2k2bA8 PRO 103 HD2 0.28 0.23 0.22 -0.04 3.68 4.37 2k2bA8 PRO 103 HD3 0.12 0.14 -0.11 -0.04 3.65 3.75 2k2bA8 LEU 104 H 0.01 0.08 0.17 -0.55 8.37 8.07 2k2bA8 LEU 104 HA -0.07 0.13 0.38 -0.75 4.35 4.04 2k2bA8 LEU 104 HB2 -0.03 0.02 0.18 -0.04 1.64 1.77 2k2bA8 LEU 104 HB3 -0.02 -0.05 0.24 -0.04 1.64 1.76 2k2bA8 LEU 104 HG -0.24 -0.05 -0.07 -0.04 1.64 1.24 2k2bA8 LEU 104 HD13 -0.10 0.03 -0.00 -0.04 0.93 0.82 2k2bA8 LEU 104 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 2k2bA8 GLU 105 H 0.09 0.48 0.42 -0.55 8.60 9.04 2k2bA8 GLU 105 HA -0.01 0.08 0.95 -0.75 4.29 4.56 2k2bA8 GLU 105 HB2 0.05 0.03 -0.02 -0.04 2.09 2.11 2k2bA8 GLU 105 HB3 0.08 0.16 0.18 -0.04 1.99 2.36 2k2bA8 GLU 105 HG2 -0.04 0.09 0.03 -0.04 2.34 2.38 2k2bA8 GLU 105 HG3 0.05 -0.27 -0.09 -0.04 2.34 1.98 2k2bA8 HIS 106 H 0.09 0.15 0.11 -0.55 8.41 8.23 2k2bA8 HIS 106 HA -0.01 0.26 0.56 -0.75 4.63 4.68 2k2bA8 HIS 106 HB2 0.17 -0.07 0.05 -0.04 3.26 3.37 2k2bA8 HIS 106 HB3 0.19 0.03 0.13 -0.04 3.20 3.51 2k2bA8 HIS 106 HD2 0.08 -0.03 0.04 -0.04 6.97 7.02 2k2bA8 HIS 106 HE1 0.17 0.01 -0.02 -0.04 7.75 7.86 2k2bA8 HIS 107 H 0.15 -0.00 -0.59 -0.55 8.41 7.42 2k2bA8 HIS 107 HA -0.04 0.03 0.27 -0.75 4.63 4.14 2k2bA8 HIS 107 HB2 0.04 0.11 -0.13 -0.04 3.26 3.24 2k2bA8 HIS 107 HB3 0.14 0.11 0.10 -0.04 3.20 3.50 2k2bA8 HIS 107 HD2 0.16 -0.05 0.04 -0.04 6.97 7.08 2k2bA8 HIS 107 HE1 0.03 -0.04 0.03 -0.04 7.75 7.73 2k2bA8 HIS 108 H 0.06 -0.03 -0.07 -0.55 8.41 7.83 2k2bA8 HIS 108 HA -0.20 0.08 0.35 -0.75 4.63 4.11 2k2bA8 HIS 108 HB2 -0.31 -0.01 0.08 -0.04 3.26 2.97 2k2bA8 HIS 108 HB3 -0.08 0.01 0.07 -0.04 3.20 3.16 2k2bA8 HIS 108 HD2 -0.77 0.02 -0.18 -0.04 6.97 6.00 2k2bA8 HIS 108 HE1 -0.05 0.03 0.00 -0.04 7.75 7.68 2k2bA8 HIS 109 H -0.24 0.12 0.17 -0.55 8.41 7.91 2k2bA8 HIS 109 HA -0.05 0.02 0.30 -0.75 4.63 4.14 2k2bA8 HIS 109 HB2 -0.14 0.33 0.45 -0.04 3.26 3.86 2k2bA8 HIS 109 HB3 -0.03 -0.04 0.24 -0.04 3.20 3.32 2k2bA8 HIS 109 HD2 0.01 0.01 0.03 -0.04 6.97 6.97 2k2bA8 HIS 109 HE1 0.09 -0.01 -0.04 -0.04 7.75 7.75 2k2bA8 HIS 110 H -0.37 0.01 0.00 -0.55 8.41 7.50 2k2bA8 HIS 110 HA 0.21 0.04 0.61 -0.75 4.63 4.74 2k2bA8 HIS 110 HB2 0.17 -0.09 0.00 -0.04 3.26 3.30 2k2bA8 HIS 110 HB3 0.30 0.23 0.13 -0.04 3.20 3.82 2k2bA8 HIS 110 HD2 0.07 0.04 -0.04 -0.04 6.97 6.99 2k2bA8 HIS 110 HE1 0.12 -0.06 -0.05 -0.04 7.75 7.71 2k2bA8 HIS 111 H 0.31 0.12 0.10 -0.55 8.41 8.39 2k2bA8 HIS 111 HA 0.11 0.19 0.52 -0.75 4.63 4.70 2k2bA8 HIS 111 HB2 0.09 0.05 0.03 -0.04 3.26 3.39 2k2bA8 HIS 111 HB3 0.10 -0.01 0.10 -0.04 3.20 3.35 2k2bA8 HIS 111 HD2 0.05 0.01 0.00 -0.04 6.97 6.98 2k2bA8 HIS 111 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74