============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 2 1.000 -12.980 12.569 -10.360 -99.200 -91.000 PHE 3 1.000 -8.970 6.084 -12.622 -99.200 -91.000 TYR 13 0.840 -5.700 2.022 5.152 -99.200 -91.000 HIS 16 0.900 -1.676 8.366 8.816 -99.200 -91.000 PHE 21 1.000 4.179 3.573 2.119 -99.200 -91.000 PHE 26 1.000 -1.036 2.414 -5.730 -99.200 -91.000 PHE 31 1.000 -11.884 -1.928 -16.106 -99.200 -91.000 TYR 41 0.840 5.486 -3.852 -6.269 -99.200 -91.000 PHE 50 1.000 -2.082 -3.299 2.221 -99.200 -91.000 PHE 59 1.000 -8.912 -2.542 5.494 -99.200 -91.000 PHE 69 1.000 -1.946 -4.440 8.488 -99.200 -91.000 TYR 76 0.840 -7.561 10.802 2.578 -99.200 -91.000 HIS 82 0.900 -8.343 11.215 14.711 -99.200 -91.000 HIS 83 0.900 -0.292 14.934 9.720 -99.200 -91.000 HIS 84 0.900 0.318 11.953 15.817 -99.200 -91.000 HIS 85 0.900 1.757 20.605 10.021 -99.200 -91.000 HIS 86 0.900 3.626 17.971 15.779 -99.200 -91.000 HIS 87 0.900 8.350 24.106 15.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3dA8 ALA 12 HA -0.06 0.04 0.22 -0.75 4.34 3.78 2k3dA8 ALA 12 HB3 -0.22 0.01 0.04 -0.04 1.41 1.20 2k3dA8 PHE 13 H 0.08 0.24 0.12 -0.55 8.34 8.23 2k3dA8 PHE 13 HA -0.11 0.08 0.44 -0.75 4.62 4.27 2k3dA8 PHE 13 HB2 -0.23 -0.00 0.15 -0.04 3.15 3.02 2k3dA8 PHE 13 HB3 -0.30 0.02 0.02 -0.04 3.06 2.77 2k3dA8 PHE 13 HD2 -0.07 0.00 0.07 -0.04 7.28 7.24 2k3dA8 PHE 13 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 2k3dA8 PHE 13 HZ -0.03 0.02 0.01 -0.04 7.32 7.27 2k3dA8 PHE 14 H 0.28 0.18 -0.09 -0.55 8.34 8.16 2k3dA8 PHE 14 HA -0.05 0.10 0.39 -0.75 4.62 4.30 2k3dA8 PHE 14 HB2 -0.01 0.01 0.06 -0.04 3.15 3.17 2k3dA8 PHE 14 HB3 -0.06 0.06 -0.02 -0.04 3.06 3.00 2k3dA8 PHE 14 HD2 -0.03 0.02 0.04 -0.04 7.28 7.27 2k3dA8 PHE 14 HE2 -0.08 0.03 0.02 -0.04 7.38 7.32 2k3dA8 PHE 14 HZ -0.09 0.02 0.01 -0.04 7.32 7.21 2k3dA8 ASN 15 H 0.11 0.14 -0.34 -0.55 8.53 7.90 2k3dA8 ASN 15 HA 0.03 0.06 0.38 -0.75 4.76 4.48 2k3dA8 ASN 15 HB2 -0.01 0.14 0.10 -0.04 2.88 3.07 2k3dA8 ASN 15 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.75 2k3dA8 ASN 15 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 2k3dA8 ASN 15 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 2k3dA8 GLU 16 H -0.06 0.44 -0.25 -0.55 8.60 8.19 2k3dA8 GLU 16 HA -0.10 0.04 0.44 -0.75 4.29 3.91 2k3dA8 GLU 16 HB2 -0.12 0.10 0.17 -0.04 2.09 2.20 2k3dA8 GLU 16 HB3 -0.15 -0.05 0.02 -0.04 1.99 1.78 2k3dA8 GLU 16 HG2 -0.12 -0.02 0.02 -0.04 2.34 2.18 2k3dA8 GLU 16 HG3 -0.13 0.16 0.07 -0.04 2.34 2.40 2k3dA8 GLN 17 H -0.11 0.49 -0.19 -0.55 8.47 8.11 2k3dA8 GLN 17 HA -0.20 -0.04 0.42 -0.75 4.36 3.78 2k3dA8 GLN 17 HB2 -0.17 0.10 0.15 -0.04 2.15 2.19 2k3dA8 GLN 17 HB3 -0.20 0.17 -0.05 -0.04 2.02 1.90 2k3dA8 GLN 17 HG2 -0.17 -0.11 -0.08 -0.04 2.40 1.99 2k3dA8 GLN 17 HG3 -0.16 0.17 0.05 -0.04 2.39 2.41 2k3dA8 GLN 17 HE21 -0.21 -0.03 -0.06 -0.04 6.97 6.64 2k3dA8 GLN 17 HE22 -0.34 -0.01 -0.05 -0.04 7.69 7.25 2k3dA8 LYS 18 H -0.11 0.45 -0.26 -0.55 8.42 7.95 2k3dA8 LYS 18 HA -0.28 0.04 0.38 -0.75 4.32 3.71 2k3dA8 LYS 18 HB2 0.00 0.15 0.18 -0.04 1.87 2.16 2k3dA8 LYS 18 HB3 0.19 -0.04 -0.00 -0.04 1.79 1.89 2k3dA8 LYS 18 HG2 -0.60 -0.04 0.01 -0.04 1.46 0.80 2k3dA8 LYS 18 HG3 -0.15 0.20 0.07 -0.04 1.46 1.54 2k3dA8 LYS 18 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 2k3dA8 LYS 18 HD3 0.20 -0.02 0.00 -0.04 1.68 1.82 2k3dA8 LYS 18 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 2k3dA8 LYS 18 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2k3dA8 GLU 19 H -0.06 0.44 -0.22 -0.55 8.60 8.22 2k3dA8 GLU 19 HA 0.01 0.02 0.43 -0.75 4.29 4.01 2k3dA8 GLU 19 HB2 -0.03 0.04 0.13 -0.04 2.09 2.19 2k3dA8 GLU 19 HB3 -0.10 0.08 0.13 -0.04 1.99 2.07 2k3dA8 GLU 19 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.25 2k3dA8 GLU 19 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.17 2k3dA8 LYS 20 H -0.20 0.51 -0.19 -0.55 8.42 7.99 2k3dA8 LYS 20 HA -0.27 0.01 0.40 -0.75 4.32 3.70 2k3dA8 LYS 20 HB2 -0.33 0.18 0.20 -0.04 1.87 1.88 2k3dA8 LYS 20 HB3 -0.48 -0.11 -0.01 -0.04 1.79 1.15 2k3dA8 LYS 20 HG2 -2.14 -0.05 0.01 -0.04 1.46 -0.76 2k3dA8 LYS 20 HG3 -0.56 0.22 0.08 -0.04 1.46 1.16 2k3dA8 LYS 20 HD2 -0.35 0.01 -0.05 -0.04 1.69 1.26 2k3dA8 LYS 20 HD3 -0.55 -0.12 -0.01 -0.04 1.68 0.95 2k3dA8 LYS 20 HE2 -0.32 0.04 -0.07 -0.04 2.99 2.59 2k3dA8 LYS 20 HE3 -0.22 -0.05 -0.05 -0.04 2.99 2.63 2k3dA8 VAL 21 H -0.11 0.56 -0.16 -0.55 8.24 7.97 2k3dA8 VAL 21 HA -0.05 0.03 0.41 -0.75 4.13 3.77 2k3dA8 VAL 21 HB 0.03 0.05 0.12 -0.04 2.12 2.28 2k3dA8 VAL 21 HG13 0.06 -0.03 -0.16 -0.04 0.97 0.80 2k3dA8 VAL 21 HG23 -0.17 0.01 0.07 -0.04 0.95 0.82 2k3dA8 THR 22 H 0.05 0.56 -0.20 -0.55 8.28 8.14 2k3dA8 THR 22 HA -0.08 -0.02 0.32 -0.75 4.39 3.86 2k3dA8 THR 22 HB -0.02 0.08 0.12 -0.04 4.32 4.46 2k3dA8 THR 22 HG23 -0.07 -0.02 -0.08 -0.04 1.22 1.01 2k3dA8 LEU 23 H -0.03 0.54 -0.23 -0.55 8.37 8.11 2k3dA8 LEU 23 HA -0.13 0.03 0.38 -0.75 4.35 3.88 2k3dA8 LEU 23 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2k3dA8 LEU 23 HB3 0.10 0.07 0.11 -0.04 1.64 1.89 2k3dA8 LEU 23 HG -0.54 -0.01 -0.21 -0.04 1.64 0.84 2k3dA8 LEU 23 HD13 0.05 -0.01 0.00 -0.04 0.93 0.94 2k3dA8 LEU 23 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.68 2k3dA8 TYR 24 H 0.04 0.51 -0.25 -0.55 8.29 8.03 2k3dA8 TYR 24 HA -0.22 -0.01 0.36 -0.75 4.56 3.93 2k3dA8 TYR 24 HB2 -0.10 -0.06 0.05 -0.04 3.06 2.90 2k3dA8 TYR 24 HB3 -0.17 0.12 0.20 -0.04 2.98 3.08 2k3dA8 TYR 24 HD2 -0.27 -0.01 -0.16 -0.04 7.15 6.67 2k3dA8 TYR 24 HE2 -0.47 0.12 -0.17 -0.04 6.85 6.28 2k3dA8 LEU 25 H -0.08 0.76 -0.13 -0.55 8.37 8.37 2k3dA8 LEU 25 HA -0.27 -0.02 0.37 -0.75 4.35 3.69 2k3dA8 LEU 25 HB2 -0.22 0.09 0.07 -0.04 1.64 1.54 2k3dA8 LEU 25 HB3 0.21 -0.09 -0.07 -0.04 1.64 1.65 2k3dA8 LEU 25 HG -0.07 0.16 0.00 -0.04 1.64 1.70 2k3dA8 LEU 25 HD13 0.09 -0.04 -0.20 -0.04 0.93 0.75 2k3dA8 LEU 25 HD23 -0.75 -0.02 -0.10 -0.04 0.89 -0.02 2k3dA8 LYS 26 H -0.41 0.57 -0.26 -0.55 8.42 7.76 2k3dA8 LYS 26 HA -0.20 0.01 0.40 -0.75 4.32 3.78 2k3dA8 LYS 26 HB2 -0.54 0.00 0.08 -0.04 1.87 1.36 2k3dA8 LYS 26 HB3 -0.05 0.07 0.13 -0.04 1.79 1.89 2k3dA8 LYS 26 HG2 0.03 0.02 -0.19 -0.04 1.46 1.27 2k3dA8 LYS 26 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 2k3dA8 LYS 26 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 2k3dA8 LYS 26 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 2k3dA8 LYS 26 HE2 0.07 0.05 -0.02 -0.04 2.99 3.05 2k3dA8 LYS 26 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.92 2k3dA8 HIS 27 H -0.00 0.48 -0.23 -0.55 8.41 8.12 2k3dA8 HIS 27 HA -0.08 0.02 0.37 -0.75 4.63 4.18 2k3dA8 HIS 27 HB2 -0.22 0.07 0.15 -0.04 3.26 3.22 2k3dA8 HIS 27 HB3 -0.13 -0.06 -0.02 -0.04 3.20 2.94 2k3dA8 HIS 27 HD2 -0.09 -0.06 -0.07 -0.04 6.97 6.70 2k3dA8 HIS 27 HE1 0.02 0.24 0.07 -0.04 7.75 8.03 2k3dA8 ASN 28 H -0.26 0.49 -0.16 -0.55 8.53 8.06 2k3dA8 ASN 28 HA -0.14 0.09 0.40 -0.75 4.76 4.36 2k3dA8 ASN 28 HB2 -0.39 0.06 0.15 -0.04 2.88 2.66 2k3dA8 ASN 28 HB3 -0.37 -0.08 -0.05 -0.04 2.79 2.24 2k3dA8 ASN 28 HD21 -1.67 0.63 -0.04 -0.04 7.03 5.91 2k3dA8 ASN 28 HD22 -2.66 -0.09 0.00 -0.04 7.74 4.95 2k3dA8 ILE 29 H 0.03 0.64 -0.25 -0.55 8.25 8.12 2k3dA8 ILE 29 HA 0.17 0.17 0.84 -0.75 4.18 4.61 2k3dA8 ILE 29 HB 0.30 0.07 0.10 -0.04 1.89 2.32 2k3dA8 ILE 29 HG12 0.38 0.02 -0.28 -0.04 1.49 1.56 2k3dA8 ILE 29 HG13 0.30 -0.04 -0.31 -0.04 1.21 1.11 2k3dA8 ILE 29 HG23 0.17 -0.06 -0.18 -0.04 0.93 0.83 2k3dA8 ILE 29 HD13 0.43 -0.02 -0.08 -0.04 0.88 1.16 2k3dA8 PRO 30 HA 0.04 0.22 0.49 -0.51 4.44 4.68 2k3dA8 PRO 30 HB2 0.02 -0.02 0.04 -0.04 2.28 2.27 2k3dA8 PRO 30 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2k3dA8 PRO 30 HG2 0.04 -0.02 0.07 -0.04 2.03 2.08 2k3dA8 PRO 30 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 2k3dA8 PRO 30 HD2 0.09 0.09 0.26 -0.04 3.68 4.08 2k3dA8 PRO 30 HD3 0.07 0.30 0.15 -0.04 3.65 4.13 2k3dA8 ASP 31 H 0.10 0.11 -0.29 -0.55 8.40 7.77 2k3dA8 ASP 31 HA 0.05 0.17 0.62 -0.75 4.63 4.72 2k3dA8 ASP 31 HB2 0.06 -0.00 -0.01 -0.04 2.71 2.72 2k3dA8 ASP 31 HB3 0.03 -0.04 0.10 -0.04 2.70 2.74 2k3dA8 PHE 32 H 0.22 0.32 -0.65 -0.55 8.34 7.68 2k3dA8 PHE 32 HA 0.06 -0.16 0.28 -0.75 4.62 4.05 2k3dA8 PHE 32 HB2 0.05 0.19 0.04 -0.04 3.15 3.39 2k3dA8 PHE 32 HB3 0.04 0.07 0.07 -0.04 3.06 3.20 2k3dA8 PHE 32 HD2 0.05 0.06 -0.37 -0.04 7.28 6.97 2k3dA8 PHE 32 HE2 0.01 0.01 -0.23 -0.04 7.38 7.13 2k3dA8 PHE 32 HZ -0.02 -0.09 -0.22 -0.04 7.32 6.95 2k3dA8 ASN 33 H -0.62 -0.06 0.19 -0.55 8.53 7.50 2k3dA8 ASN 33 HA -0.04 0.24 0.86 -0.75 4.76 5.07 2k3dA8 ASN 33 HB2 -0.09 0.16 0.07 -0.04 2.88 2.98 2k3dA8 ASN 33 HB3 -0.19 -0.26 0.27 -0.04 2.79 2.57 2k3dA8 ASN 33 HD21 -0.04 0.02 0.01 -0.04 7.03 6.98 2k3dA8 ASN 33 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 2k3dA8 THR 34 H -0.47 -0.01 0.30 -0.55 8.28 7.55 2k3dA8 THR 34 HA -0.10 0.23 0.72 -0.75 4.39 4.49 2k3dA8 THR 34 HB -0.06 0.14 -0.12 -0.04 4.32 4.24 2k3dA8 THR 34 HG23 -0.08 -0.04 -0.06 -0.04 1.22 1.00 2k3dA8 VAL 35 H -0.05 0.27 0.19 -0.55 8.24 8.10 2k3dA8 VAL 35 HA -0.21 0.29 0.98 -0.75 4.13 4.44 2k3dA8 VAL 35 HB 0.22 0.01 -0.18 -0.04 2.12 2.13 2k3dA8 VAL 35 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.85 2k3dA8 VAL 35 HG23 -0.40 0.02 -0.21 -0.04 0.95 0.31 2k3dA8 THR 36 H -0.60 0.53 0.29 -0.55 8.28 7.95 2k3dA8 THR 36 HA -0.42 0.13 0.93 -0.75 4.39 4.28 2k3dA8 THR 36 HB -1.00 -0.04 0.10 -0.04 4.32 3.34 2k3dA8 THR 36 HG23 -0.12 0.02 -0.09 -0.04 1.22 0.99 2k3dA8 PHE 37 H -0.28 0.13 0.15 -0.55 8.34 7.80 2k3dA8 PHE 37 HA -0.07 0.18 0.73 -0.75 4.62 4.70 2k3dA8 PHE 37 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 2k3dA8 PHE 37 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 2k3dA8 PHE 37 HD2 -0.01 0.02 -0.15 -0.04 7.28 7.11 2k3dA8 PHE 37 HE2 -0.00 0.02 -0.12 -0.04 7.38 7.24 2k3dA8 PHE 37 HZ -0.01 0.03 -0.09 -0.04 7.32 7.21 2k3dA8 THR 38 H 0.15 0.90 0.42 -0.55 8.28 9.20 2k3dA8 THR 38 HA 0.08 -0.08 0.53 -0.75 4.39 4.16 2k3dA8 THR 38 HB 0.07 0.12 0.07 -0.04 4.32 4.54 2k3dA8 THR 38 HG23 0.10 -0.00 -0.18 -0.04 1.22 1.10 2k3dA8 ASN 39 H 0.07 0.04 0.10 -0.55 8.53 8.20 2k3dA8 ASN 39 HA 0.07 -0.08 0.37 -0.75 4.76 4.37 2k3dA8 ASN 39 HB2 0.09 0.19 0.30 -0.04 2.88 3.42 2k3dA8 ASN 39 HB3 0.07 -0.11 0.12 -0.04 2.79 2.84 2k3dA8 ASN 39 HD21 0.09 -0.05 -0.13 -0.04 7.03 6.90 2k3dA8 ASN 39 HD22 0.09 0.02 -0.07 -0.04 7.74 7.75 2k3dA8 GLU 40 H 0.08 0.04 0.11 -0.55 8.60 8.27 2k3dA8 GLU 40 HA 0.07 -0.07 0.41 -0.75 4.29 3.94 2k3dA8 GLU 40 HB2 0.08 -0.02 -0.33 -0.04 2.09 1.77 2k3dA8 GLU 40 HB3 0.06 0.10 0.15 -0.04 1.99 2.27 2k3dA8 GLU 40 HG2 0.06 0.02 -0.19 -0.04 2.34 2.19 2k3dA8 GLU 40 HG3 0.05 -0.02 -0.23 -0.04 2.34 2.09 2k3dA8 GLU 41 H 0.07 -0.14 0.22 -0.55 8.60 8.21 2k3dA8 GLU 41 HA -0.09 0.47 0.86 -0.75 4.29 4.78 2k3dA8 GLU 41 HB2 -0.04 -0.08 0.00 -0.04 2.09 1.94 2k3dA8 GLU 41 HB3 -0.31 -0.01 0.08 -0.04 1.99 1.71 2k3dA8 GLU 41 HG2 -0.04 0.15 0.02 -0.04 2.34 2.43 2k3dA8 GLU 41 HG3 0.01 -0.10 -0.79 -0.04 2.34 1.42 2k3dA8 PHE 42 H 0.14 -0.18 0.25 -0.55 8.34 8.00 2k3dA8 PHE 42 HA 0.02 0.31 1.01 -0.75 4.62 5.21 2k3dA8 PHE 42 HB2 0.02 -0.07 0.15 -0.04 3.15 3.20 2k3dA8 PHE 42 HB3 0.01 0.05 0.01 -0.04 3.06 3.09 2k3dA8 PHE 42 HD2 0.02 -0.02 0.02 -0.04 7.28 7.25 2k3dA8 PHE 42 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2k3dA8 PHE 42 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 2k3dA8 ASN 43 H 0.12 0.62 0.21 -0.55 8.53 8.92 2k3dA8 ASN 43 HA 0.08 0.09 0.41 -0.75 4.76 4.58 2k3dA8 ASN 43 HB2 0.03 -0.02 -0.52 -0.04 2.88 2.32 2k3dA8 ASN 43 HB3 0.03 -0.10 -0.14 -0.04 2.79 2.54 2k3dA8 ASN 43 HD21 0.03 -0.04 -0.28 -0.04 7.03 6.70 2k3dA8 ASN 43 HD22 0.05 -0.03 -0.09 -0.04 7.74 7.63 2k3dA8 PRO 44 HA 0.03 0.07 0.39 -0.51 4.44 4.42 2k3dA8 PRO 44 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2k3dA8 PRO 44 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2k3dA8 PRO 44 HG2 0.02 0.06 0.06 -0.04 2.03 2.13 2k3dA8 PRO 44 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 2k3dA8 PRO 44 HD2 0.03 0.12 0.15 -0.04 3.68 3.95 2k3dA8 PRO 44 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 2k3dA8 ILE 45 H 0.01 0.07 -0.55 -0.55 8.25 7.24 2k3dA8 ILE 45 HA -0.01 0.10 0.45 -0.75 4.18 3.96 2k3dA8 ILE 45 HB -0.01 0.04 -0.07 -0.04 1.89 1.81 2k3dA8 ILE 45 HG12 -0.01 0.01 -0.09 -0.04 1.49 1.37 2k3dA8 ILE 45 HG13 0.00 -0.07 -0.08 -0.04 1.21 1.02 2k3dA8 ILE 45 HG23 -0.02 0.00 0.03 -0.04 0.93 0.91 2k3dA8 ILE 45 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.77 2k3dA8 GLY 46 H 0.01 0.35 -1.05 -0.55 8.43 7.19 2k3dA8 GLY 46 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.82 2k3dA8 GLY 46 HA3 -0.04 -0.02 0.60 -0.51 4.01 4.04 2k3dA8 ILE 47 H -0.08 0.17 0.28 -0.55 8.25 8.07 2k3dA8 ILE 47 HA -0.13 0.31 0.92 -0.75 4.18 4.52 2k3dA8 ILE 47 HB -0.11 0.09 0.14 -0.04 1.89 1.97 2k3dA8 ILE 47 HG12 -0.15 -0.06 0.15 -0.04 1.49 1.38 2k3dA8 ILE 47 HG13 -0.13 -0.05 0.01 -0.04 1.21 0.99 2k3dA8 ILE 47 HG23 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2k3dA8 ILE 47 HD13 -0.29 -0.00 -0.01 -0.04 0.88 0.53 2k3dA8 SER 48 H -0.08 0.23 -0.09 -0.55 8.46 7.97 2k3dA8 SER 48 HA -0.04 0.13 0.91 -0.75 4.49 4.74 2k3dA8 SER 48 HB2 0.01 -0.12 -0.35 -0.04 3.95 3.45 2k3dA8 SER 48 HB3 0.02 0.07 -0.19 -0.04 3.93 3.79 2k3dA8 ILE 49 H -0.02 0.63 0.28 -0.55 8.25 8.60 2k3dA8 ILE 49 HA -0.03 0.23 0.98 -0.75 4.18 4.61 2k3dA8 ILE 49 HB -0.11 0.05 0.09 -0.04 1.89 1.88 2k3dA8 ILE 49 HG12 -0.22 -0.02 -0.07 -0.04 1.49 1.14 2k3dA8 ILE 49 HG13 -0.13 -0.11 -0.43 -0.04 1.21 0.49 2k3dA8 ILE 49 HG23 -0.39 -0.02 -0.15 -0.04 0.93 0.32 2k3dA8 ILE 49 HD13 -0.33 0.01 -0.12 -0.04 0.88 0.41 2k3dA8 ASP 50 H 0.10 0.36 0.25 -0.55 8.40 8.56 2k3dA8 ASP 50 HA 0.18 0.33 1.13 -0.75 4.63 5.53 2k3dA8 ASP 50 HB2 0.10 -0.12 -0.10 -0.04 2.71 2.55 2k3dA8 ASP 50 HB3 0.11 0.24 0.02 -0.04 2.70 3.03 2k3dA8 GLY 51 H 0.23 0.59 0.40 -0.55 8.43 9.10 2k3dA8 GLY 51 HA2 0.02 0.11 0.72 -0.51 4.01 4.35 2k3dA8 GLY 51 HA3 -0.04 0.06 0.47 -0.51 4.01 4.00 2k3dA8 TYR 52 H -0.65 0.39 0.37 -0.55 8.29 7.85 2k3dA8 TYR 52 HA 0.10 0.23 1.00 -0.75 4.56 5.13 2k3dA8 TYR 52 HB2 0.02 0.26 0.03 -0.04 3.06 3.33 2k3dA8 TYR 52 HB3 0.04 0.01 -0.15 -0.04 2.98 2.84 2k3dA8 TYR 52 HD2 -0.00 -0.01 -0.35 -0.04 7.15 6.74 2k3dA8 TYR 52 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 2k3dA8 ILE 53 H 0.21 0.51 0.31 -0.55 8.25 8.73 2k3dA8 ILE 53 HA -0.04 0.29 1.15 -0.75 4.18 4.83 2k3dA8 ILE 53 HB -0.16 -0.05 0.16 -0.04 1.89 1.80 2k3dA8 ILE 53 HG12 0.19 0.04 0.03 -0.04 1.49 1.71 2k3dA8 ILE 53 HG13 0.07 -0.03 -0.13 -0.04 1.21 1.08 2k3dA8 ILE 53 HG23 0.23 -0.01 -0.21 -0.04 0.93 0.89 2k3dA8 ILE 53 HD13 0.21 0.01 -0.07 -0.04 0.88 0.98 2k3dA8 ASN 54 H -0.17 0.40 0.34 -0.55 8.53 8.55 2k3dA8 ASN 54 HA -0.08 0.01 0.38 -0.75 4.76 4.32 2k3dA8 ASN 54 HB2 -0.01 0.13 0.10 -0.04 2.88 3.07 2k3dA8 ASN 54 HB3 -0.03 0.03 0.19 -0.04 2.79 2.93 2k3dA8 ASN 54 HD21 -0.03 0.02 0.03 -0.04 7.03 7.00 2k3dA8 ASN 54 HD22 -0.04 0.12 -0.06 -0.04 7.74 7.72 2k3dA8 ASN 55 H 0.08 0.08 -0.42 -0.55 8.53 7.72 2k3dA8 ASN 55 HA 0.15 0.00 0.10 -0.75 4.76 4.27 2k3dA8 ASN 55 HB2 0.02 -0.06 -0.18 -0.04 2.88 2.62 2k3dA8 ASN 55 HB3 -0.02 0.14 0.02 -0.04 2.79 2.89 2k3dA8 ASN 55 HD21 0.06 -0.01 -0.04 -0.04 7.03 6.99 2k3dA8 ASN 55 HD22 0.04 -0.00 -0.02 -0.04 7.74 7.71 2k3dA8 ASP 56 H 0.05 0.38 -0.63 -0.55 8.40 7.65 2k3dA8 ASP 56 HA -0.10 0.11 0.87 -0.75 4.63 4.75 2k3dA8 ASP 56 HB2 -0.02 0.19 -0.01 -0.04 2.71 2.83 2k3dA8 ASP 56 HB3 0.00 0.04 0.19 -0.04 2.70 2.89 2k3dA8 LYS 57 H -0.21 0.24 0.06 -0.55 8.42 7.96 2k3dA8 LYS 57 HA -0.33 0.10 0.23 -0.75 4.32 3.57 2k3dA8 LYS 57 HB2 -0.12 -0.04 0.07 -0.04 1.87 1.74 2k3dA8 LYS 57 HB3 -0.10 0.03 -0.04 -0.04 1.79 1.64 2k3dA8 LYS 57 HG2 -0.41 -0.00 -0.05 -0.04 1.46 0.96 2k3dA8 LYS 57 HG3 -0.16 0.02 -0.00 -0.04 1.46 1.27 2k3dA8 LYS 57 HD2 -0.20 0.03 -0.04 -0.04 1.69 1.44 2k3dA8 LYS 57 HD3 -0.29 0.01 -0.07 -0.04 1.68 1.30 2k3dA8 LYS 57 HE2 -0.06 -0.01 -0.03 -0.04 2.99 2.84 2k3dA8 LYS 57 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 2k3dA8 ASN 58 H -0.06 0.03 -0.30 -0.55 8.53 7.64 2k3dA8 ASN 58 HA -0.01 0.06 0.38 -0.75 4.76 4.43 2k3dA8 ASN 58 HB2 -0.02 -0.00 0.02 -0.04 2.88 2.83 2k3dA8 ASN 58 HB3 -0.02 -0.02 -0.01 -0.04 2.79 2.70 2k3dA8 ASN 58 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2k3dA8 ASN 58 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 2k3dA8 LEU 59 H 0.00 0.13 -0.39 -0.55 8.37 7.57 2k3dA8 LEU 59 HA 0.01 -0.04 0.62 -0.75 4.35 4.18 2k3dA8 LEU 59 HB2 0.07 0.13 0.30 -0.04 1.64 2.10 2k3dA8 LEU 59 HB3 0.05 0.00 0.10 -0.04 1.64 1.75 2k3dA8 LEU 59 HG 0.00 -0.12 -0.01 -0.04 1.64 1.47 2k3dA8 LEU 59 HD13 0.01 0.04 -0.02 -0.04 0.93 0.93 2k3dA8 LEU 59 HD23 -0.01 -0.00 -0.21 -0.04 0.89 0.63 2k3dA8 SER 60 H 0.03 0.22 0.22 -0.55 8.46 8.38 2k3dA8 SER 60 HA 0.20 0.28 0.96 -0.75 4.49 5.17 2k3dA8 SER 60 HB2 0.13 0.03 0.07 -0.04 3.95 4.15 2k3dA8 SER 60 HB3 0.10 0.10 0.04 -0.04 3.93 4.14 2k3dA8 PHE 61 H 0.26 0.89 0.43 -0.55 8.34 9.37 2k3dA8 PHE 61 HA 0.16 0.16 1.01 -0.75 4.62 5.20 2k3dA8 PHE 61 HB2 0.15 -0.05 -0.18 -0.04 3.15 3.03 2k3dA8 PHE 61 HB3 0.18 -0.02 -0.14 -0.04 3.06 3.03 2k3dA8 PHE 61 HD2 0.19 -0.03 -0.02 -0.04 7.28 7.37 2k3dA8 PHE 61 HE2 0.22 0.00 -0.16 -0.04 7.38 7.41 2k3dA8 PHE 61 HZ -0.05 0.02 -0.11 -0.04 7.32 7.14 2k3dA8 THR 62 H 0.56 0.62 0.33 -0.55 8.28 9.24 2k3dA8 THR 62 HA 0.20 0.38 1.13 -0.75 4.39 5.35 2k3dA8 THR 62 HB 0.17 -0.07 0.10 -0.04 4.32 4.48 2k3dA8 THR 62 HG23 0.10 0.00 -0.16 -0.04 1.22 1.12 2k3dA8 ALA 63 H 0.10 0.62 0.33 -0.55 8.40 8.90 2k3dA8 ALA 63 HA 0.10 0.29 0.90 -0.75 4.34 4.88 2k3dA8 ALA 63 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 2k3dA8 GLY 64 H 0.01 0.72 0.13 -0.55 8.43 8.75 2k3dA8 GLY 64 HA2 -0.03 0.01 0.78 -0.51 4.01 4.26 2k3dA8 GLY 64 HA3 -0.03 0.09 0.40 -0.51 4.01 3.96 2k3dA8 LYS 65 H -0.08 0.53 0.26 -0.55 8.42 8.58 2k3dA8 LYS 65 HA -0.14 0.01 0.30 -0.75 4.32 3.74 2k3dA8 LYS 65 HB2 -0.09 -0.09 0.04 -0.04 1.87 1.69 2k3dA8 LYS 65 HB3 -0.13 -0.02 0.18 -0.04 1.79 1.77 2k3dA8 LYS 65 HG2 -0.12 -0.04 0.19 -0.04 1.46 1.46 2k3dA8 LYS 65 HG3 -0.08 0.14 0.09 -0.04 1.46 1.58 2k3dA8 LYS 65 HD2 -0.07 -0.05 0.04 -0.04 1.69 1.56 2k3dA8 LYS 65 HD3 -0.11 -0.04 0.07 -0.04 1.68 1.56 2k3dA8 LYS 65 HE2 -0.08 -0.11 0.12 -0.04 2.99 2.87 2k3dA8 LYS 65 HE3 -0.06 0.27 0.05 -0.04 2.99 3.21 2k3dA8 ASP 66 H -0.11 -0.02 0.26 -0.55 8.40 7.98 2k3dA8 ASP 66 HA -0.17 0.13 0.64 -0.75 4.63 4.47 2k3dA8 ASP 66 HB2 -0.15 0.01 0.06 -0.04 2.71 2.58 2k3dA8 ASP 66 HB3 -0.14 0.00 0.13 -0.04 2.70 2.65 2k3dA8 VAL 67 H -0.10 -0.11 0.20 -0.55 8.24 7.68 2k3dA8 VAL 67 HA -0.24 0.24 0.54 -0.75 4.13 3.93 2k3dA8 VAL 67 HB -0.15 -0.15 0.01 -0.04 2.12 1.78 2k3dA8 VAL 67 HG13 -0.80 0.04 0.04 -0.04 0.97 0.21 2k3dA8 VAL 67 HG23 -0.14 0.03 -0.33 -0.04 0.95 0.46 2k3dA8 LYS 68 H -0.07 0.08 0.16 -0.55 8.42 8.04 2k3dA8 LYS 68 HA 0.01 -0.04 0.49 -0.75 4.32 4.02 2k3dA8 LYS 68 HB2 -0.03 -0.09 0.13 -0.04 1.87 1.84 2k3dA8 LYS 68 HB3 -0.04 0.03 0.11 -0.04 1.79 1.85 2k3dA8 LYS 68 HG2 -0.02 0.05 -0.21 -0.04 1.46 1.23 2k3dA8 LYS 68 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.41 2k3dA8 LYS 68 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.60 2k3dA8 LYS 68 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 2k3dA8 LYS 68 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2k3dA8 LYS 68 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k3dA8 ILE 69 H 0.03 0.07 0.22 -0.55 8.25 8.02 2k3dA8 ILE 69 HA -0.20 -0.02 0.44 -0.75 4.18 3.64 2k3dA8 ILE 69 HB -0.02 0.14 -0.07 -0.04 1.89 1.89 2k3dA8 ILE 69 HG12 -0.08 0.03 0.02 -0.04 1.49 1.43 2k3dA8 ILE 69 HG13 -0.04 -0.10 -0.09 -0.04 1.21 0.94 2k3dA8 ILE 69 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 2k3dA8 ILE 69 HD13 -0.03 -0.00 -0.08 -0.04 0.88 0.73 2k3dA8 PHE 70 H -0.74 0.14 0.14 -0.55 8.34 7.33 2k3dA8 PHE 70 HA 0.07 0.31 1.00 -0.75 4.62 5.25 2k3dA8 PHE 70 HB2 0.19 0.04 -0.03 -0.04 3.15 3.31 2k3dA8 PHE 70 HB3 -0.10 0.03 -0.12 -0.04 3.06 2.83 2k3dA8 PHE 70 HD2 0.05 0.06 -0.13 -0.04 7.28 7.21 2k3dA8 PHE 70 HE2 0.05 -0.02 0.03 -0.04 7.38 7.40 2k3dA8 PHE 70 HZ 0.08 0.01 0.03 -0.04 7.32 7.39 2k3dA8 SER 71 H 0.28 0.70 0.34 -0.55 8.46 9.23 2k3dA8 SER 71 HA 0.15 0.16 0.91 -0.75 4.49 4.96 2k3dA8 SER 71 HB2 0.10 -0.02 0.02 -0.04 3.95 4.01 2k3dA8 SER 71 HB3 0.07 -0.00 0.04 -0.04 3.93 3.99 2k3dA8 SER 72 H 0.09 0.24 0.21 -0.55 8.46 8.45 2k3dA8 SER 72 HA -0.10 0.16 0.73 -0.75 4.49 4.53 2k3dA8 SER 72 HB2 -0.41 -0.05 0.01 -0.04 3.95 3.46 2k3dA8 SER 72 HB3 -1.00 0.07 -0.11 -0.04 3.93 2.84 2k3dA8 SER 73 H -0.10 0.33 0.24 -0.55 8.46 8.38 2k3dA8 SER 73 HA -0.01 0.11 0.50 -0.75 4.49 4.34 2k3dA8 SER 73 HB2 -0.02 -0.11 0.22 -0.04 3.95 4.00 2k3dA8 SER 73 HB3 -0.01 0.13 0.25 -0.04 3.93 4.26 2k3dA8 GLU 74 H -0.01 0.17 0.22 -0.55 8.60 8.42 2k3dA8 GLU 74 HA -0.03 0.16 0.42 -0.75 4.29 4.09 2k3dA8 GLU 74 HB2 -0.02 -0.07 0.19 -0.04 2.09 2.14 2k3dA8 GLU 74 HB3 -0.02 0.07 0.04 -0.04 1.99 2.04 2k3dA8 GLU 74 HG2 -0.01 0.07 0.09 -0.04 2.34 2.44 2k3dA8 GLU 74 HG3 -0.01 -0.04 0.16 -0.04 2.34 2.41 2k3dA8 GLU 75 H -0.03 0.08 -0.06 -0.55 8.60 8.04 2k3dA8 GLU 75 HA -0.05 0.13 0.38 -0.75 4.29 4.00 2k3dA8 GLU 75 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.01 2k3dA8 GLU 75 HB3 -0.03 0.07 -0.04 -0.04 1.99 1.95 2k3dA8 GLU 75 HG2 -0.03 0.06 0.02 -0.04 2.34 2.36 2k3dA8 GLU 75 HG3 -0.02 -0.08 0.06 -0.04 2.34 2.26 2k3dA8 LEU 76 H -0.05 -0.01 -0.36 -0.55 8.37 7.40 2k3dA8 LEU 76 HA -0.03 0.10 0.46 -0.75 4.35 4.13 2k3dA8 LEU 76 HB2 -0.05 -0.09 0.09 -0.04 1.64 1.54 2k3dA8 LEU 76 HB3 -0.13 -0.04 0.09 -0.04 1.64 1.52 2k3dA8 LEU 76 HG -0.28 0.05 -0.17 -0.04 1.64 1.19 2k3dA8 LEU 76 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 2k3dA8 LEU 76 HD23 -0.37 -0.02 -0.23 -0.04 0.89 0.23 2k3dA8 ASP 77 H -0.09 0.35 -0.42 -0.55 8.40 7.68 2k3dA8 ASP 77 HA -0.14 0.04 0.45 -0.75 4.63 4.23 2k3dA8 ASP 77 HB2 0.00 0.06 -0.03 -0.04 2.71 2.70 2k3dA8 ASP 77 HB3 -0.09 0.06 0.14 -0.04 2.70 2.77 2k3dA8 LYS 78 H -0.19 0.33 -0.22 -0.55 8.42 7.79 2k3dA8 LYS 78 HA -0.28 0.12 0.43 -0.75 4.32 3.85 2k3dA8 LYS 78 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.75 2k3dA8 LYS 78 HB3 -0.11 -0.05 0.07 -0.04 1.79 1.66 2k3dA8 LYS 78 HG2 -0.10 0.10 0.20 -0.04 1.46 1.62 2k3dA8 LYS 78 HG3 -0.10 0.11 -0.13 -0.04 1.46 1.30 2k3dA8 LYS 78 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.55 2k3dA8 LYS 78 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 2k3dA8 LYS 78 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.88 2k3dA8 LYS 78 HE3 -0.05 -0.01 -0.16 -0.04 2.99 2.73 2k3dA8 MET 79 H -0.27 0.12 -0.79 -0.55 8.47 6.98 2k3dA8 MET 79 HA -0.05 -0.01 0.36 -0.75 4.52 4.07 2k3dA8 MET 79 HB2 0.08 0.25 0.08 -0.04 2.15 2.52 2k3dA8 MET 79 HB3 0.11 -0.08 -0.05 -0.04 2.03 1.98 2k3dA8 MET 79 HG2 -0.04 0.24 0.11 -0.04 2.63 2.90 2k3dA8 MET 79 HG3 0.04 -0.10 0.02 -0.04 2.56 2.48 2k3dA8 MET 79 HE3 0.05 -0.02 -0.05 -0.04 2.10 2.05 2k3dA8 PHE 80 H -0.74 0.22 -0.28 -0.55 8.34 6.98 2k3dA8 PHE 80 HA 0.03 0.13 0.88 -0.75 4.62 4.91 2k3dA8 PHE 80 HB2 0.03 0.01 -0.07 -0.04 3.15 3.08 2k3dA8 PHE 80 HB3 0.07 -0.04 -0.30 -0.04 3.06 2.75 2k3dA8 PHE 80 HD2 0.11 -0.06 -0.13 -0.04 7.28 7.17 2k3dA8 PHE 80 HE2 0.09 -0.06 -0.00 -0.04 7.38 7.37 2k3dA8 PHE 80 HZ 0.17 -0.11 0.03 -0.04 7.32 7.37 2k3dA8 GLN 81 H 0.10 0.20 0.18 -0.55 8.47 8.40 2k3dA8 GLN 81 HA 0.02 0.16 0.69 -0.75 4.36 4.48 2k3dA8 GLN 81 HB2 0.01 0.05 0.05 -0.04 2.15 2.21 2k3dA8 GLN 81 HB3 0.03 -0.01 0.03 -0.04 2.02 2.03 2k3dA8 GLN 81 HG2 0.01 -0.05 0.05 -0.04 2.40 2.36 2k3dA8 GLN 81 HG3 0.02 -0.02 0.17 -0.04 2.39 2.53 2k3dA8 GLN 81 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 2k3dA8 GLN 81 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.58 2k3dA8 GLU 82 H 0.17 0.11 -0.16 -0.55 8.60 8.18 2k3dA8 GLU 82 HA 0.08 0.16 0.81 -0.75 4.29 4.59 2k3dA8 GLU 82 HB2 0.04 0.02 0.13 -0.04 2.09 2.25 2k3dA8 GLU 82 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 2k3dA8 GLU 82 HG2 0.03 0.01 0.00 -0.04 2.34 2.34 2k3dA8 GLU 82 HG3 0.04 -0.04 -0.49 -0.04 2.34 1.81 2k3dA8 PRO 83 HA -0.12 0.00 0.36 -0.51 4.44 4.17 2k3dA8 PRO 83 HB2 0.12 -0.03 -0.01 -0.04 2.28 2.32 2k3dA8 PRO 83 HB3 0.12 0.02 0.07 -0.04 2.02 2.19 2k3dA8 PRO 83 HG2 0.21 -0.02 0.02 -0.04 2.03 2.20 2k3dA8 PRO 83 HG3 0.44 0.10 -0.01 -0.04 2.03 2.52 2k3dA8 PRO 83 HD2 0.12 0.07 0.09 -0.04 3.68 3.92 2k3dA8 PRO 83 HD3 0.23 0.20 -0.41 -0.04 3.65 3.63 2k3dA8 ARG 84 H -0.30 0.08 0.18 -0.55 8.46 7.87 2k3dA8 ARG 84 HA -0.04 0.13 0.70 -0.75 4.34 4.38 2k3dA8 ARG 84 HB2 -0.49 0.02 0.04 -0.04 1.90 1.44 2k3dA8 ARG 84 HB3 -0.07 -0.10 0.05 -0.04 1.80 1.63 2k3dA8 ARG 84 HG2 -0.22 0.05 -0.10 -0.04 1.67 1.37 2k3dA8 ARG 84 HG3 -0.24 -0.02 -0.18 -0.04 1.67 1.19 2k3dA8 ARG 84 HD2 -0.04 0.01 -0.15 -0.04 3.22 3.00 2k3dA8 ARG 84 HD3 -0.03 0.16 -0.19 -0.04 3.22 3.11 2k3dA8 LYS 85 H 0.03 0.08 0.06 -0.55 8.42 8.04 2k3dA8 LYS 85 HA 0.09 0.18 0.59 -0.75 4.32 4.42 2k3dA8 LYS 85 HB2 0.04 -0.02 0.21 -0.04 1.87 2.06 2k3dA8 LYS 85 HB3 0.06 -0.06 0.19 -0.04 1.79 1.93 2k3dA8 LYS 85 HG2 0.02 0.04 0.02 -0.04 1.46 1.50 2k3dA8 LYS 85 HG3 0.03 -0.00 0.03 -0.04 1.46 1.47 2k3dA8 LYS 85 HD2 0.07 -0.05 -0.02 -0.04 1.69 1.65 2k3dA8 LYS 85 HD3 0.08 0.11 -0.30 -0.04 1.68 1.53 2k3dA8 LYS 85 HE2 0.03 0.08 -0.06 -0.04 2.99 3.00 2k3dA8 LYS 85 HE3 0.04 -0.04 -0.02 -0.04 2.99 2.92 2k3dA8 GLY 86 H 0.05 0.05 0.14 -0.55 8.43 8.12 2k3dA8 GLY 86 HA2 -0.01 0.23 0.54 -0.51 4.01 4.26 2k3dA8 GLY 86 HA3 0.03 -0.04 0.35 -0.51 4.01 3.84 2k3dA8 TYR 87 H 0.09 0.15 0.12 -0.55 8.29 8.09 2k3dA8 TYR 87 HA -0.03 0.20 0.36 -0.75 4.56 4.33 2k3dA8 TYR 87 HB2 -0.08 0.09 0.05 -0.04 3.06 3.07 2k3dA8 TYR 87 HB3 -0.06 -0.09 0.09 -0.04 2.98 2.88 2k3dA8 TYR 87 HD2 -0.06 0.04 -0.06 -0.04 7.15 7.03 2k3dA8 TYR 87 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.74 2k3dA8 ASP 88 H 0.07 0.05 -0.11 -0.55 8.40 7.86 2k3dA8 ASP 88 HA -0.16 0.13 0.39 -0.75 4.63 4.24 2k3dA8 ASP 88 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 2k3dA8 ASP 88 HB3 0.01 -0.04 0.02 -0.04 2.70 2.64 2k3dA8 GLU 89 H -0.01 -0.01 -0.41 -0.55 8.60 7.62 2k3dA8 GLU 89 HA 0.07 0.07 0.37 -0.75 4.29 4.04 2k3dA8 GLU 89 HB2 0.04 -0.11 0.11 -0.04 2.09 2.09 2k3dA8 GLU 89 HB3 0.03 0.14 0.09 -0.04 1.99 2.21 2k3dA8 GLU 89 HG2 0.03 -0.02 0.01 -0.04 2.34 2.32 2k3dA8 GLU 89 HG3 0.09 0.09 -0.16 -0.04 2.34 2.32 2k3dA8 ILE 90 H -0.05 0.38 -0.18 -0.55 8.25 7.84 2k3dA8 ILE 90 HA 0.11 0.08 0.45 -0.75 4.18 4.07 2k3dA8 ILE 90 HB -0.25 0.07 -0.00 -0.04 1.89 1.67 2k3dA8 ILE 90 HG12 -0.17 0.01 0.15 -0.04 1.49 1.44 2k3dA8 ILE 90 HG13 -0.42 0.08 -0.09 -0.04 1.21 0.74 2k3dA8 ILE 90 HG23 -0.00 0.02 -0.04 -0.04 0.93 0.87 2k3dA8 ILE 90 HD13 -0.16 0.01 -0.16 -0.04 0.88 0.52 2k3dA8 LEU 91 H -0.29 0.29 -0.41 -0.55 8.37 7.42 2k3dA8 LEU 91 HA -0.21 0.03 0.33 -0.75 4.35 3.75 2k3dA8 LEU 91 HB2 -0.82 0.01 0.07 -0.04 1.64 0.86 2k3dA8 LEU 91 HB3 -0.28 0.04 0.16 -0.04 1.64 1.51 2k3dA8 LEU 91 HG -0.14 0.03 -0.25 -0.04 1.64 1.24 2k3dA8 LEU 91 HD13 -0.15 -0.00 0.00 -0.04 0.93 0.73 2k3dA8 LEU 91 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.72 2k3dA8 GLU 92 H -0.10 0.45 -0.22 -0.55 8.60 8.19 2k3dA8 GLU 92 HA -0.13 -0.03 0.41 -0.75 4.29 3.79 2k3dA8 GLU 92 HB2 -0.14 0.13 0.15 -0.04 2.09 2.19 2k3dA8 GLU 92 HB3 -0.29 -0.07 0.02 -0.04 1.99 1.60 2k3dA8 GLU 92 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 2k3dA8 GLU 92 HG3 -0.09 0.15 0.08 -0.04 2.34 2.44 2k3dA8 HIS 93 H 0.05 0.32 -0.31 -0.55 8.41 7.92 2k3dA8 HIS 93 HA -0.04 0.02 0.73 -0.75 4.63 4.59 2k3dA8 HIS 93 HB2 0.01 0.03 0.18 -0.04 3.26 3.44 2k3dA8 HIS 93 HB3 -0.05 -0.04 -0.01 -0.04 3.20 3.06 2k3dA8 HIS 93 HD2 -0.04 -0.00 -0.02 -0.04 6.97 6.87 2k3dA8 HIS 93 HE1 -0.01 -0.07 -0.01 -0.04 7.75 7.61 2k3dA8 HIS 94 H -0.01 0.22 0.17 -0.55 8.41 8.25 2k3dA8 HIS 94 HA 0.00 0.14 0.69 -0.75 4.63 4.71 2k3dA8 HIS 94 HB2 -0.00 0.26 -0.28 -0.04 3.26 3.20 2k3dA8 HIS 94 HB3 -0.02 -0.09 0.00 -0.04 3.20 3.05 2k3dA8 HIS 94 HD2 0.12 0.09 0.00 -0.04 6.97 7.14 2k3dA8 HIS 94 HE1 0.08 0.05 -0.11 -0.04 7.75 7.72 2k3dA8 HIS 95 H -0.48 0.23 0.04 -0.55 8.41 7.66 2k3dA8 HIS 95 HA 0.18 0.13 0.64 -0.75 4.63 4.82 2k3dA8 HIS 95 HB2 -0.14 0.03 0.13 -0.04 3.26 3.24 2k3dA8 HIS 95 HB3 0.22 0.03 0.16 -0.04 3.20 3.56 2k3dA8 HIS 95 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 2k3dA8 HIS 95 HE1 -0.06 0.03 -0.08 -0.04 7.75 7.60 2k3dA8 HIS 96 H 0.44 0.17 -0.60 -0.55 8.41 7.88 2k3dA8 HIS 96 HA -0.02 0.07 0.38 -0.75 4.63 4.30 2k3dA8 HIS 96 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 2k3dA8 HIS 96 HB3 0.02 -0.16 0.17 -0.04 3.20 3.19 2k3dA8 HIS 96 HD2 -0.05 -0.01 -0.00 -0.04 6.97 6.86 2k3dA8 HIS 96 HE1 -0.01 -0.06 -0.07 -0.04 7.75 7.57 2k3dA8 HIS 97 H 0.23 0.01 0.03 -0.55 8.41 8.14 2k3dA8 HIS 97 HA 0.11 -0.03 0.28 -0.75 4.63 4.24 2k3dA8 HIS 97 HB2 0.06 -0.17 0.14 -0.04 3.26 3.26 2k3dA8 HIS 97 HB3 0.08 -0.02 -0.04 -0.04 3.20 3.17 2k3dA8 HIS 97 HD2 0.11 -0.15 -0.37 -0.04 6.97 6.51 2k3dA8 HIS 97 HE1 -0.01 -0.10 -0.02 -0.04 7.75 7.56 2k3dA8 HIS 98 H 0.31 0.06 0.07 -0.55 8.41 8.30 2k3dA8 HIS 98 HA -0.02 0.11 0.31 -0.75 4.63 4.28 2k3dA8 HIS 98 HB2 0.05 -0.03 0.07 -0.04 3.26 3.31 2k3dA8 HIS 98 HB3 0.06 0.01 0.11 -0.04 3.20 3.33 2k3dA8 HIS 98 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 2k3dA8 HIS 98 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71