============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 27 1.040 -8.531 1.147 -18.248 -99.200 -91.000 TRP6 27 1.020 -10.870 1.118 -17.943 -99.200 -91.000 TRP 35 1.040 -13.905 -1.469 -17.673 -99.200 -91.000 TRP6 35 1.020 -15.521 -0.037 -18.622 -99.200 -91.000 TRP 38 1.040 -13.705 -8.141 -17.198 -99.200 -91.000 TRP6 38 1.020 -13.332 -10.460 -16.976 -99.200 -91.000 HIS 41 0.900 -17.933 -14.054 -22.314 -99.200 -91.000 TYR 43 0.840 -22.410 -6.911 -16.166 -99.200 -91.000 PHE 52 1.000 -18.107 3.296 -25.298 -99.200 -91.000 PHE 68 1.000 -19.381 5.544 -20.180 -99.200 -91.000 HIS 80 0.900 -22.290 6.403 -15.338 -99.200 -91.000 HIS 82 0.900 -18.300 -4.540 -14.092 -99.200 -91.000 TRP 86 1.040 -13.152 -1.073 -13.202 -99.200 -91.000 TRP6 86 1.020 -11.191 -2.139 -13.967 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkxA16 GLY 1 HA2 -0.01 -0.04 0.12 -0.51 4.01 3.58 2dkxA16 GLY 1 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.61 2dkxA16 SER 2 H -0.01 0.09 0.08 -0.55 8.46 8.08 2dkxA16 SER 2 HA -0.01 -0.01 0.30 -0.75 4.49 4.02 2dkxA16 SER 2 HB2 -0.01 0.22 -0.26 -0.04 3.95 3.86 2dkxA16 SER 2 HB3 -0.01 -0.01 0.24 -0.04 3.93 4.11 2dkxA16 SER 3 H -0.01 -0.10 -0.20 -0.55 8.46 7.61 2dkxA16 SER 3 HA -0.01 0.28 0.95 -0.75 4.49 4.95 2dkxA16 SER 3 HB2 -0.01 0.17 -0.16 -0.04 3.95 3.91 2dkxA16 SER 3 HB3 -0.01 -0.12 -0.04 -0.04 3.93 3.71 2dkxA16 GLY 4 H -0.01 0.04 0.02 -0.55 8.43 7.93 2dkxA16 GLY 4 HA2 -0.01 0.01 0.38 -0.51 4.01 3.89 2dkxA16 GLY 4 HA3 -0.01 0.22 0.68 -0.51 4.01 4.39 2dkxA16 SER 5 H -0.01 0.33 -0.56 -0.55 8.46 7.67 2dkxA16 SER 5 HA -0.01 0.16 0.84 -0.75 4.49 4.73 2dkxA16 SER 5 HB2 -0.01 0.03 -0.12 -0.04 3.95 3.81 2dkxA16 SER 5 HB3 -0.02 0.01 0.03 -0.04 3.93 3.91 2dkxA16 SER 6 H -0.01 0.23 0.07 -0.55 8.46 8.20 2dkxA16 SER 6 HA -0.02 0.06 0.76 -0.75 4.49 4.54 2dkxA16 SER 6 HB2 -0.01 0.04 0.19 -0.04 3.95 4.14 2dkxA16 SER 6 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 2dkxA16 GLY 7 H -0.04 0.12 0.11 -0.55 8.43 8.08 2dkxA16 GLY 7 HA2 -0.04 0.29 0.95 -0.51 4.01 4.70 2dkxA16 GLY 7 HA3 -0.04 0.10 0.31 -0.51 4.01 3.87 2dkxA16 LEU 8 H -0.07 0.24 0.21 -0.55 8.37 8.20 2dkxA16 LEU 8 HA -0.19 0.20 0.69 -0.75 4.35 4.30 2dkxA16 LEU 8 HB2 -0.17 0.01 0.18 -0.04 1.64 1.62 2dkxA16 LEU 8 HB3 -0.11 0.13 0.17 -0.04 1.64 1.78 2dkxA16 LEU 8 HG -0.07 -0.08 0.04 -0.04 1.64 1.49 2dkxA16 LEU 8 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.67 2dkxA16 LEU 8 HD23 -0.06 0.05 0.07 -0.04 0.89 0.90 2dkxA16 LYS 9 H -0.06 -0.00 -0.17 -0.55 8.42 7.63 2dkxA16 LYS 9 HA -0.05 0.12 0.37 -0.75 4.32 4.00 2dkxA16 LYS 9 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 2dkxA16 LYS 9 HB3 -0.02 0.09 0.04 -0.04 1.79 1.85 2dkxA16 LYS 9 HG2 -0.04 -0.17 0.19 -0.04 1.46 1.40 2dkxA16 LYS 9 HG3 -0.02 0.05 0.06 -0.04 1.46 1.50 2dkxA16 LYS 9 HD2 -0.03 -0.02 0.06 -0.04 1.69 1.65 2dkxA16 LYS 9 HD3 -0.03 0.06 0.06 -0.04 1.68 1.73 2dkxA16 LYS 9 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 2dkxA16 LYS 9 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2dkxA16 ASP 10 H -0.07 0.15 -0.60 -0.55 8.40 7.34 2dkxA16 ASP 10 HA -0.01 0.16 0.62 -0.75 4.63 4.65 2dkxA16 ASP 10 HB2 -0.02 0.09 -0.00 -0.04 2.71 2.74 2dkxA16 ASP 10 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 2dkxA16 ILE 11 H -0.19 0.13 -0.22 -0.55 8.25 7.43 2dkxA16 ILE 11 HA -0.46 0.09 0.41 -0.75 4.18 3.47 2dkxA16 ILE 11 HB -0.38 0.10 0.25 -0.04 1.89 1.82 2dkxA16 ILE 11 HG12 -1.17 0.01 -0.01 -0.04 1.49 0.28 2dkxA16 ILE 11 HG13 -0.39 -0.03 0.12 -0.04 1.21 0.87 2dkxA16 ILE 11 HG23 -1.27 0.01 -0.12 -0.04 0.93 -0.49 2dkxA16 ILE 11 HD13 -0.46 0.02 -0.05 -0.04 0.88 0.36 2dkxA16 GLU 12 H -0.16 0.48 -0.05 -0.55 8.60 8.32 2dkxA16 GLU 12 HA -0.07 0.03 0.34 -0.75 4.29 3.85 2dkxA16 GLU 12 HB2 -0.04 0.03 -0.04 -0.04 2.09 1.99 2dkxA16 GLU 12 HB3 -0.06 0.01 0.08 -0.04 1.99 1.98 2dkxA16 GLU 12 HG2 -0.08 0.09 0.06 -0.04 2.34 2.37 2dkxA16 GLU 12 HG3 -0.05 -0.01 -0.02 -0.04 2.34 2.21 2dkxA16 THR 13 H -0.05 0.23 -0.51 -0.55 8.28 7.39 2dkxA16 THR 13 HA -0.03 0.04 0.40 -0.75 4.39 4.05 2dkxA16 THR 13 HB 0.02 0.19 0.05 -0.04 4.32 4.54 2dkxA16 THR 13 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22 2dkxA16 ALA 14 H -0.05 0.47 -0.54 -0.55 8.40 7.73 2dkxA16 ALA 14 HA -0.34 0.09 0.69 -0.75 4.34 4.03 2dkxA16 ALA 14 HB3 0.20 0.01 0.08 -0.04 1.41 1.67 2dkxA16 CYS 15 H -0.01 0.41 -0.24 -0.55 8.50 8.11 2dkxA16 CYS 15 HA 0.12 0.07 0.64 -0.75 4.58 4.66 2dkxA16 CYS 15 HB2 0.06 0.09 0.04 -0.04 2.97 3.11 2dkxA16 CYS 15 HB3 0.15 0.26 -0.04 -0.04 2.97 3.30 2dkxA16 LYS 16 H -0.05 0.23 -0.26 -0.55 8.42 7.78 2dkxA16 LYS 16 HA -0.02 0.13 0.54 -0.75 4.32 4.22 2dkxA16 LYS 16 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 2dkxA16 LYS 16 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.78 2dkxA16 LYS 16 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 2dkxA16 LYS 16 HG3 -0.04 -0.03 0.23 -0.04 1.46 1.58 2dkxA16 LYS 16 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2dkxA16 LYS 16 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2dkxA16 LYS 16 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2dkxA16 LYS 16 HE3 -0.02 -0.09 -0.56 -0.04 2.99 2.27 2dkxA16 LEU 17 H -0.14 0.18 -0.15 -0.55 8.37 7.71 2dkxA16 LEU 17 HA -0.07 0.13 0.48 -0.75 4.35 4.13 2dkxA16 LEU 17 HB2 -0.11 0.01 0.05 -0.04 1.64 1.54 2dkxA16 LEU 17 HB3 -0.17 0.03 0.09 -0.04 1.64 1.55 2dkxA16 LEU 17 HG -0.32 0.05 -0.38 -0.04 1.64 0.95 2dkxA16 LEU 17 HD13 -0.44 -0.00 -0.04 -0.04 0.93 0.41 2dkxA16 LEU 17 HD23 -0.69 -0.04 0.01 -0.04 0.89 0.13 2dkxA16 LEU 18 H -0.16 0.08 -0.40 -0.55 8.37 7.35 2dkxA16 LEU 18 HA -0.09 0.14 0.54 -0.75 4.35 4.18 2dkxA16 LEU 18 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 2dkxA16 LEU 18 HB3 -0.10 -0.08 -0.04 -0.04 1.64 1.38 2dkxA16 LEU 18 HG -0.38 -0.06 -0.09 -0.04 1.64 1.07 2dkxA16 LEU 18 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.49 2dkxA16 LEU 18 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 2dkxA16 ASN 19 H -0.04 0.04 -0.68 -0.55 8.53 7.30 2dkxA16 ASN 19 HA 0.01 0.12 0.34 -0.75 4.76 4.47 2dkxA16 ASN 19 HB2 -0.01 0.04 -0.15 -0.04 2.88 2.72 2dkxA16 ASN 19 HB3 -0.01 0.16 -0.02 -0.04 2.79 2.87 2dkxA16 ASN 19 HD21 0.00 0.06 0.04 -0.04 7.03 7.10 2dkxA16 ASN 19 HD22 0.01 -0.07 0.02 -0.04 7.74 7.65 2dkxA16 ILE 20 H 0.07 0.25 0.01 -0.55 8.25 8.02 2dkxA16 ILE 20 HA 0.10 0.21 0.85 -0.75 4.18 4.60 2dkxA16 ILE 20 HB 0.24 -0.14 0.07 -0.04 1.89 2.02 2dkxA16 ILE 20 HG12 0.14 -0.06 -0.13 -0.04 1.49 1.40 2dkxA16 ILE 20 HG13 0.44 0.04 -0.47 -0.04 1.21 1.19 2dkxA16 ILE 20 HG23 -0.07 0.04 -0.25 -0.04 0.93 0.61 2dkxA16 ILE 20 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.61 2dkxA16 THR 21 H 0.33 0.12 0.07 -0.55 8.28 8.25 2dkxA16 THR 21 HA 0.14 0.16 0.74 -0.75 4.39 4.67 2dkxA16 THR 21 HB 0.12 0.07 0.03 -0.04 4.32 4.49 2dkxA16 THR 21 HG23 0.16 0.02 -0.04 -0.04 1.22 1.32 2dkxA16 ALA 22 H 0.11 0.19 0.11 -0.55 8.40 8.26 2dkxA16 ALA 22 HA 0.21 0.06 0.19 -0.75 4.34 4.05 2dkxA16 ALA 22 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 2dkxA16 ASP 23 H 0.04 -0.04 -0.60 -0.55 8.40 7.25 2dkxA16 ASP 23 HA -0.12 0.21 0.55 -0.75 4.63 4.52 2dkxA16 ASP 23 HB2 -0.06 0.07 0.00 -0.04 2.71 2.68 2dkxA16 ASP 23 HB3 -0.09 -0.06 0.01 -0.04 2.70 2.52 2dkxA16 PRO 24 HA -3.74 0.12 0.40 -0.51 4.44 0.71 2dkxA16 PRO 24 HB2 -1.16 0.07 -0.03 -0.04 2.28 1.11 2dkxA16 PRO 24 HB3 -2.03 0.07 0.08 -0.04 2.02 0.10 2dkxA16 PRO 24 HG2 -0.42 0.04 0.05 -0.04 2.03 1.66 2dkxA16 PRO 24 HG3 -0.33 -0.05 0.01 -0.04 2.03 1.62 2dkxA16 PRO 24 HD2 -0.24 0.10 0.12 -0.04 3.68 3.62 2dkxA16 PRO 24 HD3 -0.10 0.37 0.14 -0.04 3.65 4.02 2dkxA16 MET 25 H -0.41 0.21 -0.19 -0.55 8.47 7.54 2dkxA16 MET 25 HA -0.19 0.13 -0.15 -0.75 4.52 3.56 2dkxA16 MET 25 HB2 -0.16 0.02 -0.03 -0.04 2.15 1.95 2dkxA16 MET 25 HB3 -0.10 0.03 -0.02 -0.04 2.03 1.89 2dkxA16 MET 25 HG2 -0.11 0.04 -0.01 -0.04 2.63 2.51 2dkxA16 MET 25 HG3 -0.14 0.00 -0.03 -0.04 2.56 2.35 2dkxA16 MET 25 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.02 2dkxA16 ASP 26 H -0.32 0.18 -0.95 -0.55 8.40 6.76 2dkxA16 ASP 26 HA -0.02 0.20 0.73 -0.75 4.63 4.79 2dkxA16 ASP 26 HB2 -0.08 0.07 -0.04 -0.04 2.71 2.63 2dkxA16 ASP 26 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 2dkxA16 TRP 27 H -0.13 0.27 -0.28 -0.55 7.97 7.29 2dkxA16 TRP 27 HA -0.01 0.03 0.42 -0.75 4.62 4.31 2dkxA16 TRP 27 HB2 -0.07 0.08 0.26 -0.04 3.23 3.46 2dkxA16 TRP 27 HB3 -0.03 -0.23 -0.06 -0.04 3.23 2.87 2dkxA16 TRP 27 HD1 0.00 -0.09 -0.02 -0.04 7.22 7.08 2dkxA16 TRP 27 HE1 0.06 0.18 -0.19 -0.04 10.20 10.21 2dkxA16 TRP 27 HE3 -0.27 -0.05 -0.01 -0.04 7.59 7.22 2dkxA16 TRP 27 HZ2 -2.06 0.06 -0.09 -0.04 7.44 5.31 2dkxA16 TRP 27 HZ3 -1.64 -0.01 -0.07 -0.04 7.13 5.37 2dkxA16 TRP 27 HH2 -4.02 0.04 -0.03 -0.04 7.19 3.14 2dkxA16 SER 28 H 0.18 0.34 0.37 -0.55 8.46 8.80 2dkxA16 SER 28 HA 0.09 0.10 0.32 -0.75 4.49 4.26 2dkxA16 SER 28 HB2 0.06 0.00 0.08 -0.04 3.95 4.05 2dkxA16 SER 28 HB3 0.07 0.07 0.01 -0.04 3.93 4.04 2dkxA16 PRO 29 HA 0.05 0.14 0.44 -0.51 4.44 4.55 2dkxA16 PRO 29 HB2 0.03 0.10 0.01 -0.04 2.28 2.38 2dkxA16 PRO 29 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 2dkxA16 PRO 29 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 2dkxA16 PRO 29 HG3 0.02 0.10 0.13 -0.04 2.03 2.23 2dkxA16 PRO 29 HD2 0.03 0.13 0.36 -0.04 3.68 4.16 2dkxA16 PRO 29 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 2dkxA16 SER 30 H 0.03 0.25 -0.01 -0.55 8.46 8.19 2dkxA16 SER 30 HA 0.04 0.34 0.91 -0.75 4.49 5.02 2dkxA16 SER 30 HB2 0.01 -0.04 0.20 -0.04 3.95 4.08 2dkxA16 SER 30 HB3 0.02 0.14 0.02 -0.04 3.93 4.06 2dkxA16 ASN 31 H 0.05 0.10 -0.46 -0.55 8.53 7.67 2dkxA16 ASN 31 HA -0.09 0.16 0.28 -0.75 4.76 4.36 2dkxA16 ASN 31 HB2 0.16 -0.19 -0.03 -0.04 2.88 2.77 2dkxA16 ASN 31 HB3 -0.15 0.06 0.01 -0.04 2.79 2.66 2dkxA16 ASN 31 HD21 0.26 -0.11 0.13 -0.04 7.03 7.27 2dkxA16 ASN 31 HD22 0.11 0.22 0.18 -0.04 7.74 8.21 2dkxA16 VAL 32 H 0.01 0.13 -0.55 -0.55 8.24 7.28 2dkxA16 VAL 32 HA -0.47 0.04 0.22 -0.75 4.13 3.16 2dkxA16 VAL 32 HB 0.08 0.12 -0.09 -0.04 2.12 2.19 2dkxA16 VAL 32 HG13 0.18 0.01 -0.35 -0.04 0.97 0.77 2dkxA16 VAL 32 HG23 0.31 0.01 -0.26 -0.04 0.95 0.96 2dkxA16 GLN 33 H -0.04 0.33 -0.28 -0.55 8.47 7.94 2dkxA16 GLN 33 HA -0.05 -0.07 0.29 -0.75 4.36 3.78 2dkxA16 GLN 33 HB2 -0.05 0.12 0.05 -0.04 2.15 2.24 2dkxA16 GLN 33 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.91 2dkxA16 GLN 33 HG2 0.01 0.03 0.08 -0.04 2.40 2.48 2dkxA16 GLN 33 HG3 0.00 0.03 0.06 -0.04 2.39 2.43 2dkxA16 GLN 33 HE21 0.07 0.14 -0.12 -0.04 6.97 7.02 2dkxA16 GLN 33 HE22 0.08 0.31 -0.00 -0.04 7.69 8.04 2dkxA16 LYS 34 H -0.16 0.36 -0.42 -0.55 8.42 7.64 2dkxA16 LYS 34 HA -0.09 0.02 0.41 -0.75 4.32 3.90 2dkxA16 LYS 34 HB2 -0.27 0.12 0.15 -0.04 1.87 1.83 2dkxA16 LYS 34 HB3 -0.13 -0.01 0.01 -0.04 1.79 1.62 2dkxA16 LYS 34 HG2 -0.08 -0.08 0.02 -0.04 1.46 1.28 2dkxA16 LYS 34 HG3 -0.11 -0.03 0.08 -0.04 1.46 1.35 2dkxA16 LYS 34 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 2dkxA16 LYS 34 HD3 -0.08 0.03 -0.03 -0.04 1.68 1.56 2dkxA16 LYS 34 HE2 -0.07 -0.15 0.12 -0.04 2.99 2.85 2dkxA16 LYS 34 HE3 -0.05 -0.13 0.02 -0.04 2.99 2.79 2dkxA16 TRP 35 H -0.44 0.38 -0.02 -0.55 7.97 7.34 2dkxA16 TRP 35 HA -0.36 0.04 0.35 -0.75 4.62 3.90 2dkxA16 TRP 35 HB2 -1.74 -0.00 0.04 -0.04 3.23 1.48 2dkxA16 TRP 35 HB3 -1.56 0.07 0.05 -0.04 3.23 1.74 2dkxA16 TRP 35 HD1 -1.16 0.02 0.01 -0.04 7.22 6.05 2dkxA16 TRP 35 HE1 -0.45 0.12 -0.06 -0.04 10.20 9.76 2dkxA16 TRP 35 HE3 -0.33 0.06 -0.26 -0.04 7.59 7.02 2dkxA16 TRP 35 HZ2 -0.03 0.04 -0.32 -0.04 7.44 7.08 2dkxA16 TRP 35 HZ3 0.01 -0.05 -0.16 -0.04 7.13 6.90 2dkxA16 TRP 35 HH2 -0.09 -0.03 -0.18 -0.04 7.19 6.85 2dkxA16 LEU 36 H -0.21 0.32 -0.97 -0.55 8.37 6.97 2dkxA16 LEU 36 HA -0.66 0.08 0.63 -0.75 4.35 3.64 2dkxA16 LEU 36 HB2 -0.15 0.20 0.19 -0.04 1.64 1.84 2dkxA16 LEU 36 HB3 -0.24 -0.13 -0.03 -0.04 1.64 1.21 2dkxA16 LEU 36 HG -0.00 0.17 -0.30 -0.04 1.64 1.46 2dkxA16 LEU 36 HD13 -0.10 -0.05 -0.27 -0.04 0.93 0.47 2dkxA16 LEU 36 HD23 -0.39 -0.01 -0.13 -0.04 0.89 0.32 2dkxA16 LEU 37 H -0.13 0.69 0.22 -0.55 8.37 8.61 2dkxA16 LEU 37 HA -0.09 -0.02 0.33 -0.75 4.35 3.81 2dkxA16 LEU 37 HB2 -0.02 0.00 0.08 -0.04 1.64 1.66 2dkxA16 LEU 37 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.62 2dkxA16 LEU 37 HG -0.05 0.18 0.24 -0.04 1.64 1.98 2dkxA16 LEU 37 HD13 0.06 0.01 -0.19 -0.04 0.93 0.77 2dkxA16 LEU 37 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 2dkxA16 TRP 38 H -0.01 0.30 -0.76 -0.55 7.97 6.95 2dkxA16 TRP 38 HA -0.11 0.08 0.41 -0.75 4.62 4.25 2dkxA16 TRP 38 HB2 -0.12 0.06 0.03 -0.04 3.23 3.17 2dkxA16 TRP 38 HB3 -0.31 -0.01 0.06 -0.04 3.23 2.92 2dkxA16 TRP 38 HD1 -0.14 0.02 0.01 -0.04 7.22 7.06 2dkxA16 TRP 38 HE1 0.22 -0.01 -0.04 -0.04 10.20 10.34 2dkxA16 TRP 38 HE3 -0.05 0.01 -0.01 -0.04 7.59 7.51 2dkxA16 TRP 38 HZ2 0.11 -0.00 -0.04 -0.04 7.44 7.47 2dkxA16 TRP 38 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.05 2dkxA16 TRP 38 HH2 0.05 -0.00 -0.03 -0.04 7.19 7.17 2dkxA16 THR 39 H -0.41 0.33 -0.02 -0.55 8.28 7.63 2dkxA16 THR 39 HA -0.79 0.07 0.43 -0.75 4.39 3.34 2dkxA16 THR 39 HB -0.88 0.04 0.04 -0.04 4.32 3.48 2dkxA16 THR 39 HG23 -1.09 -0.02 -0.01 -0.04 1.22 0.06 2dkxA16 GLU 40 H -0.37 0.72 -0.27 -0.55 8.60 8.12 2dkxA16 GLU 40 HA -0.22 -0.06 0.33 -0.75 4.29 3.59 2dkxA16 GLU 40 HB2 -0.24 -0.03 -0.09 -0.04 2.09 1.69 2dkxA16 GLU 40 HB3 -0.14 0.04 -0.06 -0.04 1.99 1.78 2dkxA16 GLU 40 HG2 -0.09 0.10 -0.03 -0.04 2.34 2.28 2dkxA16 GLU 40 HG3 -0.12 -0.02 -0.20 -0.04 2.34 1.96 2dkxA16 HIS 41 H -0.14 0.45 -0.58 -0.55 8.41 7.59 2dkxA16 HIS 41 HA -0.12 0.10 0.72 -0.75 4.63 4.58 2dkxA16 HIS 41 HB2 -0.10 -0.01 0.10 -0.04 3.26 3.22 2dkxA16 HIS 41 HB3 -0.19 0.21 0.15 -0.04 3.20 3.32 2dkxA16 HIS 41 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.90 2dkxA16 HIS 41 HE1 -0.05 -0.03 0.02 -0.04 7.75 7.65 2dkxA16 GLN 42 H -0.21 0.31 -0.31 -0.55 8.47 7.71 2dkxA16 GLN 42 HA -0.20 0.16 0.76 -0.75 4.36 4.32 2dkxA16 GLN 42 HB2 -0.09 0.03 0.14 -0.04 2.15 2.18 2dkxA16 GLN 42 HB3 -0.18 -0.04 0.12 -0.04 2.02 1.88 2dkxA16 GLN 42 HG2 -0.48 0.01 -0.09 -0.04 2.40 1.79 2dkxA16 GLN 42 HG3 -1.05 0.17 -0.03 -0.04 2.39 1.45 2dkxA16 GLN 42 HE21 -0.43 -0.02 -0.03 -0.04 6.97 6.46 2dkxA16 GLN 42 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 2dkxA16 TYR 43 H 0.02 0.18 -0.15 -0.55 8.29 7.78 2dkxA16 TYR 43 HA -0.12 0.21 0.85 -0.75 4.56 4.74 2dkxA16 TYR 43 HB2 -0.16 -0.01 -0.03 -0.04 3.06 2.81 2dkxA16 TYR 43 HB3 -0.09 -0.01 0.07 -0.04 2.98 2.90 2dkxA16 TYR 43 HD2 -0.14 -0.04 -0.19 -0.04 7.15 6.74 2dkxA16 TYR 43 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 2dkxA16 ARG 44 H -0.10 0.02 -0.23 -0.55 8.46 7.60 2dkxA16 ARG 44 HA -0.12 0.07 0.34 -0.75 4.34 3.87 2dkxA16 ARG 44 HB2 -0.06 0.22 0.12 -0.04 1.90 2.14 2dkxA16 ARG 44 HB3 -0.07 -0.06 0.16 -0.04 1.80 1.79 2dkxA16 ARG 44 HG2 -0.13 -0.03 -0.49 -0.04 1.67 0.98 2dkxA16 ARG 44 HG3 -0.10 -0.04 -0.10 -0.04 1.67 1.39 2dkxA16 ARG 44 HD2 -0.16 -0.02 0.01 -0.04 3.22 3.01 2dkxA16 ARG 44 HD3 -0.26 0.09 -0.07 -0.04 3.22 2.94 2dkxA16 LEU 45 H -0.07 0.34 0.07 -0.55 8.37 8.17 2dkxA16 LEU 45 HA -0.03 0.17 0.58 -0.75 4.35 4.32 2dkxA16 LEU 45 HB2 -0.12 -0.03 -0.02 -0.04 1.64 1.43 2dkxA16 LEU 45 HB3 -0.07 -0.08 0.00 -0.04 1.64 1.45 2dkxA16 LEU 45 HG -0.09 -0.02 -0.03 -0.04 1.64 1.46 2dkxA16 LEU 45 HD13 -0.30 -0.04 -0.17 -0.04 0.93 0.39 2dkxA16 LEU 45 HD23 0.02 0.07 -0.25 -0.04 0.89 0.69 2dkxA16 PRO 46 HA -0.02 0.14 0.38 -0.51 4.44 4.43 2dkxA16 PRO 46 HB2 0.01 0.07 -0.03 -0.04 2.28 2.29 2dkxA16 PRO 46 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2dkxA16 PRO 46 HG2 0.01 -0.05 -0.07 -0.04 2.03 1.88 2dkxA16 PRO 46 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 2dkxA16 PRO 46 HD2 -0.02 -0.01 0.05 -0.04 3.68 3.67 2dkxA16 PRO 46 HD3 -0.01 0.26 0.11 -0.04 3.65 3.97 2dkxA16 PRO 47 HA -0.02 0.04 0.45 -0.51 4.44 4.39 2dkxA16 PRO 47 HB2 0.01 -0.06 0.11 -0.04 2.28 2.30 2dkxA16 PRO 47 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2dkxA16 PRO 47 HG2 0.01 0.03 0.17 -0.04 2.03 2.19 2dkxA16 PRO 47 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2dkxA16 PRO 47 HD2 0.00 0.10 0.19 -0.04 3.68 3.93 2dkxA16 PRO 47 HD3 -0.01 0.19 0.17 -0.04 3.65 3.97 2dkxA16 MET 48 H -0.04 0.28 0.25 -0.55 8.47 8.41 2dkxA16 MET 48 HA 0.14 0.23 0.70 -0.75 4.52 4.84 2dkxA16 MET 48 HB2 -0.22 0.00 -0.02 -0.04 2.15 1.87 2dkxA16 MET 48 HB3 0.10 0.00 0.00 -0.04 2.03 2.09 2dkxA16 MET 48 HG2 0.07 -0.03 -0.08 -0.04 2.63 2.55 2dkxA16 MET 48 HG3 -0.03 0.27 -0.14 -0.04 2.56 2.62 2dkxA16 MET 48 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.92 2dkxA16 GLY 49 H -0.01 0.12 0.02 -0.55 8.43 8.01 2dkxA16 GLY 49 HA2 0.06 0.07 0.24 -0.51 4.01 3.87 2dkxA16 GLY 49 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 2dkxA16 LYS 50 H 0.06 0.08 -0.72 -0.55 8.42 7.30 2dkxA16 LYS 50 HA 0.04 0.10 0.48 -0.75 4.32 4.19 2dkxA16 LYS 50 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 2dkxA16 LYS 50 HB3 0.04 0.09 -0.01 -0.04 1.79 1.87 2dkxA16 LYS 50 HG2 0.02 0.03 -0.01 -0.04 1.46 1.45 2dkxA16 LYS 50 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2dkxA16 LYS 50 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2dkxA16 LYS 50 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2dkxA16 LYS 50 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2dkxA16 LYS 50 HE3 0.01 0.00 0.02 -0.04 2.99 2.99 2dkxA16 ALA 51 H 0.15 0.27 -0.04 -0.55 8.40 8.23 2dkxA16 ALA 51 HA -0.01 0.11 0.58 -0.75 4.34 4.27 2dkxA16 ALA 51 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 2dkxA16 PHE 52 H 0.38 0.60 -0.17 -0.55 8.34 8.60 2dkxA16 PHE 52 HA -0.00 0.13 0.76 -0.75 4.62 4.75 2dkxA16 PHE 52 HB2 0.05 -0.01 -0.19 -0.04 3.15 2.95 2dkxA16 PHE 52 HB3 0.06 -0.02 -0.02 -0.04 3.06 3.04 2dkxA16 PHE 52 HD2 0.04 0.07 -0.11 -0.04 7.28 7.24 2dkxA16 PHE 52 HE2 -0.14 0.01 -0.11 -0.04 7.38 7.10 2dkxA16 PHE 52 HZ 0.13 0.04 0.01 -0.04 7.32 7.46 2dkxA16 GLN 53 H 0.10 0.14 -0.55 -0.55 8.47 7.62 2dkxA16 GLN 53 HA 0.07 -0.02 0.39 -0.75 4.36 4.05 2dkxA16 GLN 53 HB2 0.03 -0.08 0.09 -0.04 2.15 2.15 2dkxA16 GLN 53 HB3 0.05 0.09 0.30 -0.04 2.02 2.42 2dkxA16 GLN 53 HG2 0.02 0.15 0.04 -0.04 2.40 2.57 2dkxA16 GLN 53 HG3 0.02 0.01 -0.29 -0.04 2.39 2.09 2dkxA16 GLN 53 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 2dkxA16 GLN 53 HE22 0.01 -0.01 -0.07 -0.04 7.69 7.58 2dkxA16 GLU 54 H 0.02 0.08 -0.44 -0.55 8.60 7.71 2dkxA16 GLU 54 HA 0.02 0.12 0.60 -0.75 4.29 4.27 2dkxA16 GLU 54 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 2dkxA16 GLU 54 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2dkxA16 GLU 54 HG2 -0.05 0.00 -0.03 -0.04 2.34 2.22 2dkxA16 GLU 54 HG3 -0.05 -0.03 -0.21 -0.04 2.34 2.01 2dkxA16 LEU 55 H 0.03 -0.03 -0.34 -0.55 8.37 7.49 2dkxA16 LEU 55 HA 0.01 -0.01 0.45 -0.75 4.35 4.05 2dkxA16 LEU 55 HB2 0.17 0.08 0.13 -0.04 1.64 1.98 2dkxA16 LEU 55 HB3 0.12 -0.08 0.02 -0.04 1.64 1.66 2dkxA16 LEU 55 HG -0.17 0.04 0.04 -0.04 1.64 1.51 2dkxA16 LEU 55 HD13 -0.60 -0.01 -0.06 -0.04 0.93 0.22 2dkxA16 LEU 55 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.68 2dkxA16 ALA 56 H 0.07 0.00 0.20 -0.55 8.40 8.12 2dkxA16 ALA 56 HA 0.12 0.27 0.89 -0.75 4.34 4.87 2dkxA16 ALA 56 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2dkxA16 GLY 57 H 0.17 0.58 0.21 -0.55 8.43 8.85 2dkxA16 GLY 57 HA2 0.26 -0.01 0.41 -0.51 4.01 4.16 2dkxA16 GLY 57 HA3 0.10 0.05 0.38 -0.51 4.01 4.03 2dkxA16 LYS 58 H 0.02 0.16 -0.16 -0.55 8.42 7.89 2dkxA16 LYS 58 HA -0.05 0.04 0.39 -0.75 4.32 3.95 2dkxA16 LYS 58 HB2 -0.01 0.04 -0.01 -0.04 1.87 1.85 2dkxA16 LYS 58 HB3 -0.01 0.14 0.12 -0.04 1.79 2.00 2dkxA16 LYS 58 HG2 0.02 -0.10 0.02 -0.04 1.46 1.36 2dkxA16 LYS 58 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 2dkxA16 LYS 58 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2dkxA16 LYS 58 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 2dkxA16 LYS 58 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 2dkxA16 LYS 58 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2dkxA16 GLU 59 H 0.03 0.03 -0.20 -0.55 8.60 7.91 2dkxA16 GLU 59 HA 0.01 0.08 0.29 -0.75 4.29 3.91 2dkxA16 GLU 59 HB2 0.04 -0.08 0.22 -0.04 2.09 2.23 2dkxA16 GLU 59 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 2dkxA16 GLU 59 HG2 0.02 -0.04 0.10 -0.04 2.34 2.38 2dkxA16 GLU 59 HG3 0.01 0.06 0.11 -0.04 2.34 2.47 2dkxA16 LEU 60 H 0.10 0.52 -0.09 -0.55 8.37 8.36 2dkxA16 LEU 60 HA 0.15 -0.05 0.26 -0.75 4.35 3.95 2dkxA16 LEU 60 HB2 0.18 0.19 0.05 -0.04 1.64 2.01 2dkxA16 LEU 60 HB3 0.22 -0.00 -0.12 -0.04 1.64 1.69 2dkxA16 LEU 60 HG 0.55 -0.05 -0.08 -0.04 1.64 2.02 2dkxA16 LEU 60 HD13 0.33 0.05 -0.16 -0.04 0.93 1.11 2dkxA16 LEU 60 HD23 0.35 -0.02 -0.15 -0.04 0.89 1.03 2dkxA16 CYS 61 H 0.01 0.48 -0.23 -0.55 8.50 8.21 2dkxA16 CYS 61 HA 0.02 -0.02 0.40 -0.75 4.58 4.23 2dkxA16 CYS 61 HB2 -0.19 -0.15 0.03 -0.04 2.97 2.62 2dkxA16 CYS 61 HB3 -0.09 0.13 0.08 -0.04 2.97 3.05 2dkxA16 ALA 62 H 0.04 0.50 -0.24 -0.55 8.40 8.16 2dkxA16 ALA 62 HA 0.04 0.02 0.60 -0.75 4.34 4.24 2dkxA16 ALA 62 HB3 0.01 -0.07 0.05 -0.04 1.41 1.36 2dkxA16 MET 63 H 0.16 0.37 -0.45 -0.55 8.47 8.01 2dkxA16 MET 63 HA 0.05 0.05 0.60 -0.75 4.52 4.47 2dkxA16 MET 63 HB2 0.11 0.27 0.06 -0.04 2.15 2.54 2dkxA16 MET 63 HB3 -0.09 -0.25 0.08 -0.04 2.03 1.73 2dkxA16 MET 63 HG2 -0.08 -0.01 -0.14 -0.04 2.63 2.37 2dkxA16 MET 63 HG3 -0.09 0.04 -0.46 -0.04 2.56 2.01 2dkxA16 MET 63 HE3 -1.11 -0.02 -0.14 -0.04 2.10 0.79 2dkxA16 SER 64 H 0.14 0.08 0.16 -0.55 8.46 8.29 2dkxA16 SER 64 HA 0.23 0.32 0.90 -0.75 4.49 5.19 2dkxA16 SER 64 HB2 0.04 -0.14 0.05 -0.04 3.95 3.86 2dkxA16 SER 64 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2dkxA16 GLU 65 H -0.65 0.29 0.12 -0.55 8.60 7.82 2dkxA16 GLU 65 HA -0.46 0.06 0.30 -0.75 4.29 3.43 2dkxA16 GLU 65 HB2 -1.03 0.09 0.15 -0.04 2.09 1.26 2dkxA16 GLU 65 HB3 -0.25 -0.03 0.08 -0.04 1.99 1.75 2dkxA16 GLU 65 HG2 -0.06 -0.02 -0.07 -0.04 2.34 2.14 2dkxA16 GLU 65 HG3 -0.11 0.01 0.01 -0.04 2.34 2.22 2dkxA16 GLU 66 H -0.07 0.13 -0.20 -0.55 8.60 7.91 2dkxA16 GLU 66 HA 0.02 0.08 0.34 -0.75 4.29 3.98 2dkxA16 GLU 66 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.06 2dkxA16 GLU 66 HB3 0.01 0.07 -0.05 -0.04 1.99 1.97 2dkxA16 GLU 66 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 2dkxA16 GLU 66 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.28 2dkxA16 GLN 67 H 0.06 0.16 -0.27 -0.55 8.47 7.87 2dkxA16 GLN 67 HA -0.01 0.06 0.42 -0.75 4.36 4.08 2dkxA16 GLN 67 HB2 0.03 0.03 0.21 -0.04 2.15 2.37 2dkxA16 GLN 67 HB3 -0.10 0.04 0.05 -0.04 2.02 1.97 2dkxA16 GLN 67 HG2 0.02 -0.07 0.09 -0.04 2.40 2.40 2dkxA16 GLN 67 HG3 0.01 -0.01 0.12 -0.04 2.39 2.47 2dkxA16 GLN 67 HE21 -0.01 -0.09 -0.11 -0.04 6.97 6.72 2dkxA16 GLN 67 HE22 -0.02 0.05 -0.02 -0.04 7.69 7.65 2dkxA16 PHE 68 H 0.36 0.54 -0.14 -0.55 8.34 8.55 2dkxA16 PHE 68 HA 0.24 0.04 0.38 -0.75 4.62 4.52 2dkxA16 PHE 68 HB2 0.16 0.17 0.01 -0.04 3.15 3.45 2dkxA16 PHE 68 HB3 0.24 -0.08 0.02 -0.04 3.06 3.21 2dkxA16 PHE 68 HD2 0.29 0.02 -0.24 -0.04 7.28 7.31 2dkxA16 PHE 68 HE2 0.32 0.08 -0.21 -0.04 7.38 7.53 2dkxA16 PHE 68 HZ 0.17 0.05 -0.12 -0.04 7.32 7.38 2dkxA16 ARG 69 H 0.16 0.39 -0.50 -0.55 8.46 7.96 2dkxA16 ARG 69 HA 0.13 0.30 0.59 -0.75 4.34 4.61 2dkxA16 ARG 69 HB2 0.06 0.14 0.08 -0.04 1.90 2.14 2dkxA16 ARG 69 HB3 0.06 0.01 0.04 -0.04 1.80 1.87 2dkxA16 ARG 69 HG2 0.11 -0.26 0.03 -0.04 1.67 1.51 2dkxA16 ARG 69 HG3 0.09 0.23 -0.09 -0.04 1.67 1.85 2dkxA16 ARG 69 HD2 0.04 -0.06 -0.06 -0.04 3.22 3.10 2dkxA16 ARG 69 HD3 0.04 0.03 -0.02 -0.04 3.22 3.22 2dkxA16 GLN 70 H 0.04 0.33 -0.17 -0.55 8.47 8.13 2dkxA16 GLN 70 HA 0.01 0.05 0.40 -0.75 4.36 4.06 2dkxA16 GLN 70 HB2 -0.04 0.16 0.18 -0.04 2.15 2.42 2dkxA16 GLN 70 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.96 2dkxA16 GLN 70 HG2 0.01 0.23 0.03 -0.04 2.40 2.63 2dkxA16 GLN 70 HG3 -0.02 -0.09 -0.02 -0.04 2.39 2.23 2dkxA16 GLN 70 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 2dkxA16 GLN 70 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2dkxA16 ARG 71 H 0.01 0.16 -0.40 -0.55 8.46 7.67 2dkxA16 ARG 71 HA -0.03 0.20 0.82 -0.75 4.34 4.57 2dkxA16 ARG 71 HB2 -0.15 -0.07 -0.02 -0.04 1.90 1.62 2dkxA16 ARG 71 HB3 -0.22 0.03 0.00 -0.04 1.80 1.57 2dkxA16 ARG 71 HG2 -0.19 0.20 0.06 -0.04 1.67 1.69 2dkxA16 ARG 71 HG3 0.01 0.06 -0.00 -0.04 1.67 1.69 2dkxA16 ARG 71 HD2 -1.31 -0.07 -0.10 -0.04 3.22 1.70 2dkxA16 ARG 71 HD3 -1.87 -0.04 -0.18 -0.04 3.22 1.09 2dkxA16 SER 72 H 0.12 0.15 -0.30 -0.55 8.46 7.89 2dkxA16 SER 72 HA 0.10 0.21 0.86 -0.75 4.49 4.91 2dkxA16 SER 72 HB2 0.29 0.05 -0.06 -0.04 3.95 4.19 2dkxA16 SER 72 HB3 0.27 0.18 0.30 -0.04 3.93 4.64 2dkxA16 PRO 73 HA 0.05 0.16 0.45 -0.51 4.44 4.59 2dkxA16 PRO 73 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 2dkxA16 PRO 73 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 2dkxA16 PRO 73 HG2 0.03 -0.10 0.13 -0.04 2.03 2.04 2dkxA16 PRO 73 HG3 0.03 0.10 0.04 -0.04 2.03 2.15 2dkxA16 PRO 73 HD2 0.05 0.08 0.15 -0.04 3.68 3.93 2dkxA16 PRO 73 HD3 0.04 0.27 -0.20 -0.04 3.65 3.71 2dkxA16 LEU 74 H 0.03 0.15 0.00 -0.55 8.37 8.01 2dkxA16 LEU 74 HA 0.02 0.11 0.39 -0.75 4.35 4.11 2dkxA16 LEU 74 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.60 2dkxA16 LEU 74 HB3 0.01 0.07 0.12 -0.04 1.64 1.81 2dkxA16 LEU 74 HG 0.02 -0.05 0.10 -0.04 1.64 1.67 2dkxA16 LEU 74 HD13 0.01 0.02 0.04 -0.04 0.93 0.95 2dkxA16 LEU 74 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2dkxA16 GLY 75 H 0.05 -0.06 -0.85 -0.55 8.43 7.03 2dkxA16 GLY 75 HA2 0.02 0.25 0.88 -0.51 4.01 4.65 2dkxA16 GLY 75 HA3 0.01 -0.06 0.23 -0.51 4.01 3.68 2dkxA16 GLY 76 H 0.12 0.04 0.09 -0.55 8.43 8.14 2dkxA16 GLY 76 HA2 0.31 0.11 0.19 -0.51 4.01 4.12 2dkxA16 GLY 76 HA3 0.17 0.15 0.17 -0.51 4.01 3.98 2dkxA16 ASP 77 H 0.09 0.31 0.30 -0.55 8.40 8.55 2dkxA16 ASP 77 HA 0.09 -0.06 0.32 -0.75 4.63 4.22 2dkxA16 ASP 77 HB2 0.07 -0.04 0.06 -0.04 2.71 2.76 2dkxA16 ASP 77 HB3 0.06 0.04 0.16 -0.04 2.70 2.91 2dkxA16 VAL 78 H 0.04 0.48 -0.63 -0.55 8.24 7.58 2dkxA16 VAL 78 HA -0.01 0.06 0.33 -0.75 4.13 3.75 2dkxA16 VAL 78 HB -0.11 -0.13 -0.09 -0.04 2.12 1.74 2dkxA16 VAL 78 HG13 -0.35 0.00 -0.10 -0.04 0.97 0.48 2dkxA16 VAL 78 HG23 0.03 0.08 0.02 -0.04 0.95 1.04 2dkxA16 LEU 79 H -0.02 0.15 -0.27 -0.55 8.37 7.68 2dkxA16 LEU 79 HA -0.13 0.05 0.31 -0.75 4.35 3.82 2dkxA16 LEU 79 HB2 0.25 0.05 0.10 -0.04 1.64 2.01 2dkxA16 LEU 79 HB3 0.36 0.01 -0.07 -0.04 1.64 1.90 2dkxA16 LEU 79 HG -0.09 -0.07 -0.00 -0.04 1.64 1.44 2dkxA16 LEU 79 HD13 -0.13 -0.01 -0.02 -0.04 0.93 0.73 2dkxA16 LEU 79 HD23 -0.54 0.01 -0.06 -0.04 0.89 0.26 2dkxA16 HIS 80 H -0.14 0.46 -0.15 -0.55 8.41 8.04 2dkxA16 HIS 80 HA -0.79 0.04 0.25 -0.75 4.63 3.38 2dkxA16 HIS 80 HB2 -0.53 -0.04 -0.05 -0.04 3.26 2.61 2dkxA16 HIS 80 HB3 -0.12 0.09 -0.01 -0.04 3.20 3.12 2dkxA16 HIS 80 HD2 0.02 0.13 -0.18 -0.04 6.97 6.88 2dkxA16 HIS 80 HE1 0.02 0.05 0.03 -0.04 7.75 7.80 2dkxA16 ALA 81 H 0.02 0.40 -0.70 -0.55 8.40 7.58 2dkxA16 ALA 81 HA -0.02 0.03 0.60 -0.75 4.34 4.19 2dkxA16 ALA 81 HB3 0.07 0.03 0.14 -0.04 1.41 1.60 2dkxA16 HIS 82 H 0.11 0.78 0.23 -0.55 8.41 8.99 2dkxA16 HIS 82 HA 0.19 -0.00 0.36 -0.75 4.63 4.43 2dkxA16 HIS 82 HB2 -0.20 0.06 0.13 -0.04 3.26 3.21 2dkxA16 HIS 82 HB3 0.04 0.02 -0.00 -0.04 3.20 3.22 2dkxA16 HIS 82 HD2 0.85 -0.02 0.07 -0.04 6.97 7.82 2dkxA16 HIS 82 HE1 0.29 0.02 -0.00 -0.04 7.75 8.01 2dkxA16 LEU 83 H 0.24 0.28 -1.02 -0.55 8.37 7.33 2dkxA16 LEU 83 HA 0.23 0.04 0.60 -0.75 4.35 4.47 2dkxA16 LEU 83 HB2 0.14 0.05 -0.06 -0.04 1.64 1.72 2dkxA16 LEU 83 HB3 -0.15 0.11 -0.01 -0.04 1.64 1.55 2dkxA16 LEU 83 HG -0.23 -0.05 -0.22 -0.04 1.64 1.10 2dkxA16 LEU 83 HD13 -1.04 -0.04 0.00 -0.04 0.93 -0.18 2dkxA16 LEU 83 HD23 -0.12 -0.00 -0.27 -0.04 0.89 0.46 2dkxA16 ASP 84 H -0.05 0.48 -0.02 -0.55 8.40 8.26 2dkxA16 ASP 84 HA -0.08 -0.02 0.38 -0.75 4.63 4.16 2dkxA16 ASP 84 HB2 -0.17 0.14 0.28 -0.04 2.71 2.93 2dkxA16 ASP 84 HB3 -0.02 0.04 0.13 -0.04 2.70 2.81 2dkxA16 ILE 85 H 0.15 0.28 -0.49 -0.55 8.25 7.65 2dkxA16 ILE 85 HA 0.02 0.02 0.33 -0.75 4.18 3.80 2dkxA16 ILE 85 HB 0.25 0.14 0.01 -0.04 1.89 2.24 2dkxA16 ILE 85 HG12 -0.02 -0.01 0.00 -0.04 1.49 1.42 2dkxA16 ILE 85 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 2dkxA16 ILE 85 HG23 -0.09 -0.03 -0.04 -0.04 0.93 0.73 2dkxA16 ILE 85 HD13 0.05 0.09 -0.04 -0.04 0.88 0.95 2dkxA16 TRP 86 H 0.54 0.40 -0.25 -0.55 7.97 8.11 2dkxA16 TRP 86 HA -0.04 0.06 0.57 -0.75 4.62 4.46 2dkxA16 TRP 86 HB2 -0.25 0.02 0.29 -0.04 3.23 3.25 2dkxA16 TRP 86 HB3 -0.28 0.04 0.11 -0.04 3.23 3.06 2dkxA16 TRP 86 HD1 0.28 0.14 0.20 -0.04 7.22 7.81 2dkxA16 TRP 86 HE1 0.78 0.01 0.04 -0.04 10.20 10.98 2dkxA16 TRP 86 HE3 0.04 0.23 -0.06 -0.04 7.59 7.75 2dkxA16 TRP 86 HZ2 0.50 -0.00 -0.03 -0.04 7.44 7.87 2dkxA16 TRP 86 HZ3 0.43 0.02 -0.26 -0.04 7.13 7.28 2dkxA16 TRP 86 HH2 0.24 0.01 -0.26 -0.04 7.19 7.14 2dkxA16 LYS 87 H 0.03 0.43 0.11 -0.55 8.42 8.43 2dkxA16 LYS 87 HA -0.11 -0.05 0.37 -0.75 4.32 3.77 2dkxA16 LYS 87 HB2 -0.07 0.06 -0.02 -0.04 1.87 1.79 2dkxA16 LYS 87 HB3 -0.14 -0.05 0.10 -0.04 1.79 1.66 2dkxA16 LYS 87 HG2 -0.10 0.08 -0.20 -0.04 1.46 1.19 2dkxA16 LYS 87 HG3 -0.04 0.06 0.11 -0.04 1.46 1.55 2dkxA16 LYS 87 HD2 -0.16 -0.03 -0.09 -0.04 1.69 1.37 2dkxA16 LYS 87 HD3 -0.07 0.01 0.00 -0.04 1.68 1.59 2dkxA16 LYS 87 HE2 -0.05 0.07 0.08 -0.04 2.99 3.05 2dkxA16 LYS 87 HE3 -0.11 -0.12 -0.01 -0.04 2.99 2.71 2dkxA16 SER 88 H -0.01 0.58 -0.35 -0.55 8.46 8.13 2dkxA16 SER 88 HA -0.03 0.01 0.42 -0.75 4.49 4.14 2dkxA16 SER 88 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 2dkxA16 SER 88 HB3 -0.02 0.05 0.06 -0.04 3.93 3.99 2dkxA16 ALA 89 H -0.03 0.41 -0.23 -0.55 8.40 8.00 2dkxA16 ALA 89 HA -0.05 0.07 0.53 -0.75 4.34 4.13 2dkxA16 ALA 89 HB3 -0.10 -0.02 0.18 -0.04 1.41 1.42 2dkxA16 ALA 90 H -0.05 0.36 -0.38 -0.55 8.40 7.78 2dkxA16 ALA 90 HA -0.05 0.11 0.76 -0.75 4.34 4.41 2dkxA16 ALA 90 HB3 -0.09 -0.04 0.01 -0.04 1.41 1.25 2dkxA16 SER 91 H -0.04 0.33 -0.13 -0.55 8.46 8.07 2dkxA16 SER 91 HA -0.04 -0.02 0.49 -0.75 4.49 4.16 2dkxA16 SER 91 HB2 -0.03 -0.11 0.12 -0.04 3.95 3.90 2dkxA16 SER 91 HB3 -0.04 0.19 0.18 -0.04 3.93 4.22 2dkxA16 GLY 92 H -0.03 0.22 -0.51 -0.55 8.43 7.56 2dkxA16 GLY 92 HA2 -0.02 -0.02 0.19 -0.51 4.01 3.64 2dkxA16 GLY 92 HA3 -0.02 0.09 0.54 -0.51 4.01 4.10 2dkxA16 PRO 93 HA -0.02 0.07 0.46 -0.51 4.44 4.44 2dkxA16 PRO 93 HB2 -0.02 -0.09 0.05 -0.04 2.28 2.18 2dkxA16 PRO 93 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 2dkxA16 PRO 93 HG2 -0.01 0.04 0.06 -0.04 2.03 2.07 2dkxA16 PRO 93 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 2dkxA16 PRO 93 HD2 -0.02 0.16 0.21 -0.04 3.68 3.99 2dkxA16 PRO 93 HD3 -0.02 0.12 0.18 -0.04 3.65 3.89 2dkxA16 SER 94 H -0.02 0.12 0.10 -0.55 8.46 8.11 2dkxA16 SER 94 HA -0.02 0.29 0.82 -0.75 4.49 4.83 2dkxA16 SER 94 HB2 -0.03 -0.04 0.15 -0.04 3.95 3.99 2dkxA16 SER 94 HB3 -0.03 0.11 0.00 -0.04 3.93 3.97 2dkxA16 SER 95 H -0.01 0.18 -0.28 -0.55 8.46 7.80 2dkxA16 SER 95 HA -0.01 0.11 0.72 -0.75 4.49 4.55 2dkxA16 SER 95 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.93 2dkxA16 SER 95 HB3 -0.01 0.03 0.09 -0.04 3.93 4.00 2dkxA16 GLY 96 H -0.01 0.21 0.06 -0.55 8.43 8.14 2dkxA16 GLY 96 HA2 -0.01 0.27 0.71 -0.51 4.01 4.47 2dkxA16 GLY 96 HA3 -0.01 0.06 0.10 -0.51 4.01 3.65