============================================================================= 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 -8.646 1.163 -18.290 -99.200 -91.000 TRP6 27 1.020 -10.982 1.187 -17.961 -99.200 -91.000 TRP 35 1.040 -13.814 -1.454 -17.665 -99.200 -91.000 TRP6 35 1.020 -15.481 -0.072 -18.603 -99.200 -91.000 TRP 38 1.040 -13.965 -7.799 -16.947 -99.200 -91.000 TRP6 38 1.020 -13.606 -10.091 -16.515 -99.200 -91.000 HIS 41 0.900 -17.858 -13.932 -22.100 -99.200 -91.000 TYR 43 0.840 -22.408 -6.834 -16.259 -99.200 -91.000 PHE 52 1.000 -17.950 3.280 -25.302 -99.200 -91.000 PHE 68 1.000 -19.291 5.368 -20.445 -99.200 -91.000 HIS 80 0.900 -22.406 6.570 -15.219 -99.200 -91.000 HIS 82 0.900 -17.962 -4.369 -14.074 -99.200 -91.000 TRP 86 1.040 -13.194 -1.112 -13.187 -99.200 -91.000 TRP6 86 1.020 -11.252 -2.170 -14.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkxA8 GLY 1 HA2 -0.01 -0.03 0.19 -0.51 4.01 3.65 2dkxA8 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.60 2dkxA8 SER 2 H -0.01 0.24 0.03 -0.55 8.46 8.17 2dkxA8 SER 2 HA -0.01 0.11 0.96 -0.75 4.49 4.79 2dkxA8 SER 2 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.95 2dkxA8 SER 2 HB3 -0.02 0.08 0.00 -0.04 3.93 3.95 2dkxA8 SER 3 H -0.01 0.11 0.07 -0.55 8.46 8.08 2dkxA8 SER 3 HA -0.01 0.01 0.32 -0.75 4.49 4.06 2dkxA8 SER 3 HB2 -0.01 0.02 0.07 -0.04 3.95 3.98 2dkxA8 SER 3 HB3 -0.01 0.01 0.11 -0.04 3.93 3.99 2dkxA8 GLY 4 H -0.02 0.05 0.16 -0.55 8.43 8.08 2dkxA8 GLY 4 HA2 -0.03 0.12 0.57 -0.51 4.01 4.16 2dkxA8 GLY 4 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.79 2dkxA8 SER 5 H -0.03 0.17 0.21 -0.55 8.46 8.25 2dkxA8 SER 5 HA -0.02 0.17 0.87 -0.75 4.49 4.75 2dkxA8 SER 5 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.97 2dkxA8 SER 5 HB3 -0.02 0.07 0.02 -0.04 3.93 3.95 2dkxA8 SER 6 H -0.02 0.13 0.16 -0.55 8.46 8.18 2dkxA8 SER 6 HA -0.03 -0.01 0.38 -0.75 4.49 4.08 2dkxA8 SER 6 HB2 -0.02 0.05 0.15 -0.04 3.95 4.09 2dkxA8 SER 6 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2dkxA8 GLY 7 H -0.04 0.11 0.12 -0.55 8.43 8.08 2dkxA8 GLY 7 HA2 -0.04 0.06 0.41 -0.51 4.01 3.93 2dkxA8 GLY 7 HA3 -0.05 0.30 0.98 -0.51 4.01 4.73 2dkxA8 LEU 8 H -0.08 0.42 -0.04 -0.55 8.37 8.12 2dkxA8 LEU 8 HA -0.21 0.16 0.65 -0.75 4.35 4.20 2dkxA8 LEU 8 HB2 -0.18 -0.03 0.14 -0.04 1.64 1.52 2dkxA8 LEU 8 HB3 -0.13 0.14 0.14 -0.04 1.64 1.75 2dkxA8 LEU 8 HG -0.08 0.05 0.03 -0.04 1.64 1.60 2dkxA8 LEU 8 HD13 -0.09 -0.04 -0.16 -0.04 0.93 0.60 2dkxA8 LEU 8 HD23 -0.07 0.03 0.05 -0.04 0.89 0.86 2dkxA8 LYS 9 H -0.07 0.14 -0.23 -0.55 8.42 7.71 2dkxA8 LYS 9 HA -0.06 0.09 0.29 -0.75 4.32 3.88 2dkxA8 LYS 9 HB2 -0.04 -0.09 -0.01 -0.04 1.87 1.69 2dkxA8 LYS 9 HB3 -0.03 0.07 -0.02 -0.04 1.79 1.77 2dkxA8 LYS 9 HG2 -0.04 0.16 -0.13 -0.04 1.46 1.41 2dkxA8 LYS 9 HG3 -0.03 -0.02 -0.14 -0.04 1.46 1.23 2dkxA8 LYS 9 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2dkxA8 LYS 9 HD3 -0.03 0.05 -0.20 -0.04 1.68 1.45 2dkxA8 LYS 9 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.86 2dkxA8 LYS 9 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2dkxA8 ASP 10 H -0.09 0.13 -0.73 -0.55 8.40 7.16 2dkxA8 ASP 10 HA -0.03 0.15 0.67 -0.75 4.63 4.66 2dkxA8 ASP 10 HB2 -0.05 0.10 0.02 -0.04 2.71 2.74 2dkxA8 ASP 10 HB3 0.03 0.03 0.04 -0.04 2.70 2.76 2dkxA8 ILE 11 H -0.23 0.19 -0.06 -0.55 8.25 7.61 2dkxA8 ILE 11 HA -0.55 0.08 0.43 -0.75 4.18 3.38 2dkxA8 ILE 11 HB -0.42 0.06 0.25 -0.04 1.89 1.75 2dkxA8 ILE 11 HG12 -1.29 0.01 0.00 -0.04 1.49 0.17 2dkxA8 ILE 11 HG13 -0.45 -0.03 0.14 -0.04 1.21 0.82 2dkxA8 ILE 11 HG23 -1.34 0.02 -0.11 -0.04 0.93 -0.53 2dkxA8 ILE 11 HD13 -0.46 0.04 -0.01 -0.04 0.88 0.41 2dkxA8 GLU 12 H -0.19 0.48 -0.07 -0.55 8.60 8.28 2dkxA8 GLU 12 HA -0.09 0.04 0.33 -0.75 4.29 3.81 2dkxA8 GLU 12 HB2 -0.05 0.02 -0.06 -0.04 2.09 1.96 2dkxA8 GLU 12 HB3 -0.07 0.01 0.06 -0.04 1.99 1.94 2dkxA8 GLU 12 HG2 -0.10 0.07 -0.02 -0.04 2.34 2.25 2dkxA8 GLU 12 HG3 -0.07 0.01 -0.06 -0.04 2.34 2.18 2dkxA8 THR 13 H -0.09 0.23 -0.55 -0.55 8.28 7.32 2dkxA8 THR 13 HA -0.05 0.03 0.40 -0.75 4.39 4.02 2dkxA8 THR 13 HB -0.02 0.20 0.05 -0.04 4.32 4.51 2dkxA8 THR 13 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.23 2dkxA8 ALA 14 H -0.12 0.49 -0.47 -0.55 8.40 7.75 2dkxA8 ALA 14 HA -0.53 0.10 0.69 -0.75 4.34 3.85 2dkxA8 ALA 14 HB3 -0.10 0.03 0.09 -0.04 1.41 1.39 2dkxA8 CYS 15 H -0.05 0.38 -0.26 -0.55 8.50 8.02 2dkxA8 CYS 15 HA 0.12 0.08 0.63 -0.75 4.58 4.66 2dkxA8 CYS 15 HB2 0.04 0.07 0.01 -0.04 2.97 3.06 2dkxA8 CYS 15 HB3 0.15 0.21 -0.11 -0.04 2.97 3.19 2dkxA8 LYS 16 H -0.06 0.24 -0.25 -0.55 8.42 7.79 2dkxA8 LYS 16 HA -0.02 0.12 0.49 -0.75 4.32 4.16 2dkxA8 LYS 16 HB2 -0.05 0.02 0.06 -0.04 1.87 1.86 2dkxA8 LYS 16 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.77 2dkxA8 LYS 16 HG2 -0.03 0.05 0.04 -0.04 1.46 1.48 2dkxA8 LYS 16 HG3 -0.06 -0.02 0.23 -0.04 1.46 1.56 2dkxA8 LYS 16 HD2 -0.03 0.01 0.06 -0.04 1.69 1.68 2dkxA8 LYS 16 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 2dkxA8 LYS 16 HE2 -0.03 -0.00 -0.12 -0.04 2.99 2.80 2dkxA8 LYS 16 HE3 -0.04 -0.10 -0.49 -0.04 2.99 2.31 2dkxA8 LEU 17 H -0.12 0.21 -0.12 -0.55 8.37 7.80 2dkxA8 LEU 17 HA -0.04 0.10 0.40 -0.75 4.35 4.06 2dkxA8 LEU 17 HB2 -0.05 0.01 0.05 -0.04 1.64 1.61 2dkxA8 LEU 17 HB3 -0.10 0.01 0.09 -0.04 1.64 1.60 2dkxA8 LEU 17 HG -0.18 0.07 -0.30 -0.04 1.64 1.18 2dkxA8 LEU 17 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.76 2dkxA8 LEU 17 HD23 -0.56 -0.03 0.01 -0.04 0.89 0.27 2dkxA8 LEU 18 H -0.10 0.05 -0.53 -0.55 8.37 7.24 2dkxA8 LEU 18 HA -0.04 0.13 0.53 -0.75 4.35 4.22 2dkxA8 LEU 18 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2dkxA8 LEU 18 HB3 -0.05 -0.08 -0.03 -0.04 1.64 1.43 2dkxA8 LEU 18 HG -0.25 0.09 -0.00 -0.04 1.64 1.44 2dkxA8 LEU 18 HD13 -0.10 -0.04 -0.22 -0.04 0.93 0.53 2dkxA8 LEU 18 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 2dkxA8 ASN 19 H -0.01 0.11 -0.57 -0.55 8.53 7.52 2dkxA8 ASN 19 HA 0.02 0.08 0.36 -0.75 4.76 4.46 2dkxA8 ASN 19 HB2 0.00 0.04 -0.14 -0.04 2.88 2.74 2dkxA8 ASN 19 HB3 0.01 0.18 0.02 -0.04 2.79 2.95 2dkxA8 ASN 19 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 2dkxA8 ASN 19 HD22 0.02 -0.06 0.05 -0.04 7.74 7.70 2dkxA8 ILE 20 H 0.08 0.21 -0.05 -0.55 8.25 7.93 2dkxA8 ILE 20 HA 0.11 0.22 0.86 -0.75 4.18 4.62 2dkxA8 ILE 20 HB 0.28 -0.15 0.09 -0.04 1.89 2.06 2dkxA8 ILE 20 HG12 0.14 -0.05 -0.11 -0.04 1.49 1.43 2dkxA8 ILE 20 HG13 0.42 0.05 -0.42 -0.04 1.21 1.22 2dkxA8 ILE 20 HG23 -0.02 0.03 -0.20 -0.04 0.93 0.70 2dkxA8 ILE 20 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.68 2dkxA8 THR 21 H 0.31 0.11 0.07 -0.55 8.28 8.22 2dkxA8 THR 21 HA 0.13 0.16 0.73 -0.75 4.39 4.65 2dkxA8 THR 21 HB 0.11 0.07 0.03 -0.04 4.32 4.49 2dkxA8 THR 21 HG23 0.13 0.00 -0.04 -0.04 1.22 1.27 2dkxA8 ALA 22 H 0.09 0.19 0.10 -0.55 8.40 8.23 2dkxA8 ALA 22 HA 0.18 0.07 0.20 -0.75 4.34 4.03 2dkxA8 ALA 22 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 2dkxA8 ASP 23 H 0.02 -0.04 -0.58 -0.55 8.40 7.25 2dkxA8 ASP 23 HA -0.13 0.22 0.58 -0.75 4.63 4.55 2dkxA8 ASP 23 HB2 -0.07 0.08 0.01 -0.04 2.71 2.69 2dkxA8 ASP 23 HB3 -0.10 -0.06 0.02 -0.04 2.70 2.52 2dkxA8 PRO 24 HA -3.74 0.11 0.40 -0.51 4.44 0.71 2dkxA8 PRO 24 HB2 -1.17 0.07 -0.03 -0.04 2.28 1.11 2dkxA8 PRO 24 HB3 -2.02 0.07 0.08 -0.04 2.02 0.10 2dkxA8 PRO 24 HG2 -0.42 0.04 0.05 -0.04 2.03 1.65 2dkxA8 PRO 24 HG3 -0.33 -0.03 -0.01 -0.04 2.03 1.61 2dkxA8 PRO 24 HD2 -0.25 0.11 0.13 -0.04 3.68 3.63 2dkxA8 PRO 24 HD3 -0.12 0.37 0.13 -0.04 3.65 3.98 2dkxA8 MET 25 H -0.41 0.22 -0.18 -0.55 8.47 7.55 2dkxA8 MET 25 HA -0.19 0.13 -0.18 -0.75 4.52 3.53 2dkxA8 MET 25 HB2 -0.16 0.02 -0.02 -0.04 2.15 1.94 2dkxA8 MET 25 HB3 -0.10 0.02 -0.02 -0.04 2.03 1.89 2dkxA8 MET 25 HG2 -0.11 0.04 -0.01 -0.04 2.63 2.51 2dkxA8 MET 25 HG3 -0.15 0.01 -0.02 -0.04 2.56 2.36 2dkxA8 MET 25 HE3 -0.04 -0.02 0.02 -0.04 2.10 2.03 2dkxA8 ASP 26 H -0.33 0.17 -0.96 -0.55 8.40 6.73 2dkxA8 ASP 26 HA -0.02 0.20 0.73 -0.75 4.63 4.78 2dkxA8 ASP 26 HB2 -0.09 0.09 -0.03 -0.04 2.71 2.64 2dkxA8 ASP 26 HB3 0.01 -0.02 0.03 -0.04 2.70 2.69 2dkxA8 TRP 27 H -0.15 0.25 -0.25 -0.55 7.97 7.27 2dkxA8 TRP 27 HA -0.00 0.02 0.39 -0.75 4.62 4.28 2dkxA8 TRP 27 HB2 -0.07 0.09 0.26 -0.04 3.23 3.46 2dkxA8 TRP 27 HB3 -0.02 -0.23 -0.05 -0.04 3.23 2.88 2dkxA8 TRP 27 HD1 0.01 -0.08 -0.02 -0.04 7.22 7.09 2dkxA8 TRP 27 HE1 0.06 0.17 -0.18 -0.04 10.20 10.22 2dkxA8 TRP 27 HE3 -0.28 -0.03 -0.01 -0.04 7.59 7.23 2dkxA8 TRP 27 HZ2 -2.06 0.06 -0.09 -0.04 7.44 5.32 2dkxA8 TRP 27 HZ3 -1.65 -0.01 -0.06 -0.04 7.13 5.37 2dkxA8 TRP 27 HH2 -4.21 0.03 -0.03 -0.04 7.19 2.95 2dkxA8 SER 28 H 0.19 0.32 0.37 -0.55 8.46 8.79 2dkxA8 SER 28 HA 0.10 0.14 0.39 -0.75 4.49 4.36 2dkxA8 SER 28 HB2 0.06 0.01 0.18 -0.04 3.95 4.16 2dkxA8 SER 28 HB3 0.08 0.05 -0.40 -0.04 3.93 3.63 2dkxA8 PRO 29 HA 0.05 0.14 0.44 -0.51 4.44 4.56 2dkxA8 PRO 29 HB2 0.03 0.09 0.02 -0.04 2.28 2.38 2dkxA8 PRO 29 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2dkxA8 PRO 29 HG2 0.03 -0.08 0.15 -0.04 2.03 2.09 2dkxA8 PRO 29 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 2dkxA8 PRO 29 HD2 0.04 0.13 0.34 -0.04 3.68 4.15 2dkxA8 PRO 29 HD3 0.03 0.15 0.25 -0.04 3.65 4.04 2dkxA8 SER 30 H 0.03 0.25 -0.00 -0.55 8.46 8.20 2dkxA8 SER 30 HA 0.05 0.33 0.91 -0.75 4.49 5.03 2dkxA8 SER 30 HB2 0.02 -0.02 0.19 -0.04 3.95 4.10 2dkxA8 SER 30 HB3 0.03 0.11 0.01 -0.04 3.93 4.03 2dkxA8 ASN 31 H 0.06 0.13 -0.51 -0.55 8.53 7.67 2dkxA8 ASN 31 HA -0.06 0.17 0.31 -0.75 4.76 4.41 2dkxA8 ASN 31 HB2 0.17 -0.17 -0.03 -0.04 2.88 2.80 2dkxA8 ASN 31 HB3 -0.09 0.05 0.00 -0.04 2.79 2.72 2dkxA8 ASN 31 HD21 0.25 -0.13 0.11 -0.04 7.03 7.22 2dkxA8 ASN 31 HD22 0.11 0.22 0.16 -0.04 7.74 8.18 2dkxA8 VAL 32 H 0.00 0.15 -0.47 -0.55 8.24 7.37 2dkxA8 VAL 32 HA -0.60 0.05 0.25 -0.75 4.13 3.07 2dkxA8 VAL 32 HB 0.08 0.12 -0.08 -0.04 2.12 2.20 2dkxA8 VAL 32 HG13 0.20 -0.01 -0.27 -0.04 0.97 0.85 2dkxA8 VAL 32 HG23 0.31 0.01 -0.25 -0.04 0.95 0.98 2dkxA8 GLN 33 H -0.04 0.32 -0.36 -0.55 8.47 7.85 2dkxA8 GLN 33 HA -0.05 -0.07 0.30 -0.75 4.36 3.80 2dkxA8 GLN 33 HB2 -0.04 0.14 0.05 -0.04 2.15 2.26 2dkxA8 GLN 33 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.93 2dkxA8 GLN 33 HG2 0.01 0.02 0.06 -0.04 2.40 2.45 2dkxA8 GLN 33 HG3 0.01 0.04 0.04 -0.04 2.39 2.44 2dkxA8 GLN 33 HE21 0.08 0.15 -0.14 -0.04 6.97 7.01 2dkxA8 GLN 33 HE22 0.10 0.09 -0.13 -0.04 7.69 7.71 2dkxA8 LYS 34 H -0.15 0.35 -0.40 -0.55 8.42 7.68 2dkxA8 LYS 34 HA -0.06 0.03 0.41 -0.75 4.32 3.94 2dkxA8 LYS 34 HB2 -0.21 0.09 0.12 -0.04 1.87 1.83 2dkxA8 LYS 34 HB3 -0.09 -0.01 0.02 -0.04 1.79 1.68 2dkxA8 LYS 34 HG2 -0.05 -0.08 0.01 -0.04 1.46 1.30 2dkxA8 LYS 34 HG3 -0.09 -0.03 0.09 -0.04 1.46 1.38 2dkxA8 LYS 34 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2dkxA8 LYS 34 HD3 -0.04 0.06 0.00 -0.04 1.68 1.66 2dkxA8 LYS 34 HE2 -0.02 0.26 0.12 -0.04 2.99 3.31 2dkxA8 LYS 34 HE3 -0.03 -0.11 0.04 -0.04 2.99 2.84 2dkxA8 TRP 35 H -0.39 0.36 -0.06 -0.55 7.97 7.33 2dkxA8 TRP 35 HA -0.33 0.06 0.37 -0.75 4.62 3.96 2dkxA8 TRP 35 HB2 -1.74 0.00 0.03 -0.04 3.23 1.48 2dkxA8 TRP 35 HB3 -1.54 0.06 0.08 -0.04 3.23 1.79 2dkxA8 TRP 35 HD1 -1.35 0.03 -0.00 -0.04 7.22 5.86 2dkxA8 TRP 35 HE1 -0.70 0.09 -0.06 -0.04 10.20 9.48 2dkxA8 TRP 35 HE3 -0.37 0.06 -0.21 -0.04 7.59 7.03 2dkxA8 TRP 35 HZ2 -0.04 0.03 -0.27 -0.04 7.44 7.12 2dkxA8 TRP 35 HZ3 0.02 -0.04 -0.13 -0.04 7.13 6.94 2dkxA8 TRP 35 HH2 -0.13 -0.06 -0.09 -0.04 7.19 6.87 2dkxA8 LEU 36 H -0.18 0.42 -0.58 -0.55 8.37 7.49 2dkxA8 LEU 36 HA -0.68 0.05 0.51 -0.75 4.35 3.48 2dkxA8 LEU 36 HB2 -0.15 0.14 0.19 -0.04 1.64 1.78 2dkxA8 LEU 36 HB3 -0.25 -0.10 -0.01 -0.04 1.64 1.24 2dkxA8 LEU 36 HG 0.02 0.19 -0.19 -0.04 1.64 1.62 2dkxA8 LEU 36 HD13 -0.10 -0.04 -0.23 -0.04 0.93 0.51 2dkxA8 LEU 36 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.40 2dkxA8 LEU 37 H -0.12 0.56 0.16 -0.55 8.37 8.41 2dkxA8 LEU 37 HA -0.09 -0.03 0.29 -0.75 4.35 3.76 2dkxA8 LEU 37 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 2dkxA8 LEU 37 HB3 -0.04 -0.07 0.14 -0.04 1.64 1.63 2dkxA8 LEU 37 HG -0.03 0.16 0.20 -0.04 1.64 1.93 2dkxA8 LEU 37 HD13 0.06 0.02 -0.25 -0.04 0.93 0.71 2dkxA8 LEU 37 HD23 -0.02 -0.04 -0.07 -0.04 0.89 0.72 2dkxA8 TRP 38 H 0.00 0.23 -0.97 -0.55 7.97 6.69 2dkxA8 TRP 38 HA -0.11 0.05 0.37 -0.75 4.62 4.17 2dkxA8 TRP 38 HB2 -0.09 0.07 0.06 -0.04 3.23 3.23 2dkxA8 TRP 38 HB3 -0.30 0.09 0.08 -0.04 3.23 3.06 2dkxA8 TRP 38 HD1 -0.07 0.04 0.06 -0.04 7.22 7.20 2dkxA8 TRP 38 HE1 0.40 -0.02 -0.02 -0.04 10.20 10.52 2dkxA8 TRP 38 HE3 -0.04 0.01 0.00 -0.04 7.59 7.52 2dkxA8 TRP 38 HZ2 0.14 -0.01 -0.04 -0.04 7.44 7.50 2dkxA8 TRP 38 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 2dkxA8 TRP 38 HH2 0.05 -0.01 -0.02 -0.04 7.19 7.17 2dkxA8 THR 39 H -0.41 0.38 0.07 -0.55 8.28 7.78 2dkxA8 THR 39 HA -0.90 0.07 0.47 -0.75 4.39 3.28 2dkxA8 THR 39 HB -0.84 0.02 0.05 -0.04 4.32 3.51 2dkxA8 THR 39 HG23 -1.30 -0.01 -0.04 -0.04 1.22 -0.18 2dkxA8 GLU 40 H -0.40 0.79 -0.13 -0.55 8.60 8.31 2dkxA8 GLU 40 HA -0.24 -0.06 0.29 -0.75 4.29 3.53 2dkxA8 GLU 40 HB2 -0.26 0.04 -0.20 -0.04 2.09 1.64 2dkxA8 GLU 40 HB3 -0.14 0.07 -0.14 -0.04 1.99 1.74 2dkxA8 GLU 40 HG2 -0.12 0.07 -0.03 -0.04 2.34 2.22 2dkxA8 GLU 40 HG3 -0.16 -0.09 -0.12 -0.04 2.34 1.92 2dkxA8 HIS 41 H -0.14 0.43 -0.67 -0.55 8.41 7.48 2dkxA8 HIS 41 HA -0.12 0.08 0.68 -0.75 4.63 4.52 2dkxA8 HIS 41 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.19 2dkxA8 HIS 41 HB3 -0.18 0.26 0.16 -0.04 3.20 3.41 2dkxA8 HIS 41 HD2 -0.05 -0.03 0.04 -0.04 6.97 6.89 2dkxA8 HIS 41 HE1 -0.06 -0.03 0.00 -0.04 7.75 7.62 2dkxA8 GLN 42 H -0.21 0.33 -0.17 -0.55 8.47 7.88 2dkxA8 GLN 42 HA -0.12 0.13 0.72 -0.75 4.36 4.33 2dkxA8 GLN 42 HB2 -0.18 0.00 0.15 -0.04 2.15 2.09 2dkxA8 GLN 42 HB3 -0.22 -0.05 0.14 -0.04 2.02 1.84 2dkxA8 GLN 42 HG2 -0.42 -0.01 -0.05 -0.04 2.40 1.88 2dkxA8 GLN 42 HG3 -1.06 0.22 0.05 -0.04 2.39 1.55 2dkxA8 GLN 42 HE21 -0.54 -0.02 -0.01 -0.04 6.97 6.37 2dkxA8 GLN 42 HE22 -0.12 -0.03 -0.02 -0.04 7.69 7.48 2dkxA8 TYR 43 H 0.01 0.24 -0.19 -0.55 8.29 7.80 2dkxA8 TYR 43 HA -0.15 0.20 0.85 -0.75 4.56 4.71 2dkxA8 TYR 43 HB2 -0.21 -0.03 -0.07 -0.04 3.06 2.71 2dkxA8 TYR 43 HB3 -0.13 -0.01 0.04 -0.04 2.98 2.83 2dkxA8 TYR 43 HD2 -0.22 -0.03 -0.21 -0.04 7.15 6.65 2dkxA8 TYR 43 HE2 -0.22 -0.02 -0.03 -0.04 6.85 6.54 2dkxA8 ARG 44 H -0.10 0.04 -0.26 -0.55 8.46 7.60 2dkxA8 ARG 44 HA -0.13 0.06 0.34 -0.75 4.34 3.86 2dkxA8 ARG 44 HB2 -0.07 0.17 0.20 -0.04 1.90 2.16 2dkxA8 ARG 44 HB3 -0.09 -0.06 0.14 -0.04 1.80 1.75 2dkxA8 ARG 44 HG2 -0.12 -0.05 -0.66 -0.04 1.67 0.80 2dkxA8 ARG 44 HG3 -0.10 -0.04 -0.12 -0.04 1.67 1.36 2dkxA8 ARG 44 HD2 -0.22 0.06 -0.00 -0.04 3.22 3.01 2dkxA8 ARG 44 HD3 -0.20 0.04 -0.10 -0.04 3.22 2.92 2dkxA8 LEU 45 H -0.08 0.43 0.09 -0.55 8.37 8.27 2dkxA8 LEU 45 HA -0.04 0.18 0.61 -0.75 4.35 4.35 2dkxA8 LEU 45 HB2 -0.12 -0.04 -0.03 -0.04 1.64 1.41 2dkxA8 LEU 45 HB3 -0.07 -0.08 -0.01 -0.04 1.64 1.44 2dkxA8 LEU 45 HG -0.11 -0.01 -0.05 -0.04 1.64 1.44 2dkxA8 LEU 45 HD13 -0.30 -0.04 -0.16 -0.04 0.93 0.39 2dkxA8 LEU 45 HD23 0.01 0.08 -0.27 -0.04 0.89 0.67 2dkxA8 PRO 46 HA -0.03 0.14 0.37 -0.51 4.44 4.42 2dkxA8 PRO 46 HB2 0.00 0.07 -0.04 -0.04 2.28 2.28 2dkxA8 PRO 46 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2dkxA8 PRO 46 HG2 0.01 -0.06 -0.08 -0.04 2.03 1.86 2dkxA8 PRO 46 HG3 0.01 -0.01 0.02 -0.04 2.03 2.01 2dkxA8 PRO 46 HD2 -0.03 -0.00 0.04 -0.04 3.68 3.65 2dkxA8 PRO 46 HD3 -0.02 0.26 0.11 -0.04 3.65 3.96 2dkxA8 PRO 47 HA -0.03 0.03 0.45 -0.51 4.44 4.38 2dkxA8 PRO 47 HB2 0.01 -0.07 0.12 -0.04 2.28 2.29 2dkxA8 PRO 47 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2dkxA8 PRO 47 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 2dkxA8 PRO 47 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 2dkxA8 PRO 47 HD2 -0.00 0.10 0.18 -0.04 3.68 3.92 2dkxA8 PRO 47 HD3 -0.01 0.19 0.17 -0.04 3.65 3.96 2dkxA8 MET 48 H -0.05 0.28 0.25 -0.55 8.47 8.40 2dkxA8 MET 48 HA 0.13 0.23 0.62 -0.75 4.52 4.75 2dkxA8 MET 48 HB2 -0.24 -0.01 0.01 -0.04 2.15 1.86 2dkxA8 MET 48 HB3 -0.03 0.01 -0.02 -0.04 2.03 1.96 2dkxA8 MET 48 HG2 0.07 -0.02 -0.07 -0.04 2.63 2.57 2dkxA8 MET 48 HG3 -0.03 0.21 -0.18 -0.04 2.56 2.52 2dkxA8 MET 48 HE3 -0.07 -0.01 -0.05 -0.04 2.10 1.93 2dkxA8 GLY 49 H -0.01 0.11 -0.00 -0.55 8.43 7.98 2dkxA8 GLY 49 HA2 0.08 0.08 0.26 -0.51 4.01 3.92 2dkxA8 GLY 49 HA3 0.03 0.11 0.26 -0.51 4.01 3.91 2dkxA8 LYS 50 H 0.05 0.13 -0.42 -0.55 8.42 7.62 2dkxA8 LYS 50 HA 0.04 0.07 0.38 -0.75 4.32 4.06 2dkxA8 LYS 50 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 2dkxA8 LYS 50 HB3 0.04 0.10 -0.02 -0.04 1.79 1.87 2dkxA8 LYS 50 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2dkxA8 LYS 50 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 2dkxA8 LYS 50 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 2dkxA8 LYS 50 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 2dkxA8 LYS 50 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2dkxA8 LYS 50 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 2dkxA8 ALA 51 H 0.15 0.30 -0.36 -0.55 8.40 7.95 2dkxA8 ALA 51 HA 0.01 0.13 0.70 -0.75 4.34 4.43 2dkxA8 ALA 51 HB3 0.10 0.01 0.10 -0.04 1.41 1.57 2dkxA8 PHE 52 H 0.31 0.44 -0.13 -0.55 8.34 8.41 2dkxA8 PHE 52 HA -0.00 0.14 0.81 -0.75 4.62 4.81 2dkxA8 PHE 52 HB2 0.05 -0.04 -0.16 -0.04 3.15 2.96 2dkxA8 PHE 52 HB3 0.06 -0.03 0.01 -0.04 3.06 3.06 2dkxA8 PHE 52 HD2 0.06 0.08 -0.13 -0.04 7.28 7.25 2dkxA8 PHE 52 HE2 -0.09 0.00 -0.09 -0.04 7.38 7.15 2dkxA8 PHE 52 HZ 0.15 0.00 0.03 -0.04 7.32 7.46 2dkxA8 GLN 53 H 0.10 0.22 -0.30 -0.55 8.47 7.93 2dkxA8 GLN 53 HA 0.07 -0.01 0.39 -0.75 4.36 4.05 2dkxA8 GLN 53 HB2 0.03 0.12 0.10 -0.04 2.15 2.37 2dkxA8 GLN 53 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.94 2dkxA8 GLN 53 HG2 0.04 -0.07 0.00 -0.04 2.40 2.33 2dkxA8 GLN 53 HG3 0.05 0.02 -0.09 -0.04 2.39 2.32 2dkxA8 GLN 53 HE21 0.02 0.13 0.09 -0.04 6.97 7.18 2dkxA8 GLN 53 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 2dkxA8 GLU 54 H 0.01 0.10 -0.37 -0.55 8.60 7.79 2dkxA8 GLU 54 HA 0.01 0.12 0.55 -0.75 4.29 4.21 2dkxA8 GLU 54 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2dkxA8 GLU 54 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.95 2dkxA8 GLU 54 HG2 -0.07 0.03 -0.05 -0.04 2.34 2.21 2dkxA8 GLU 54 HG3 -0.07 -0.01 -0.28 -0.04 2.34 1.93 2dkxA8 LEU 55 H 0.02 0.05 -0.50 -0.55 8.37 7.39 2dkxA8 LEU 55 HA -0.01 0.02 0.54 -0.75 4.35 4.15 2dkxA8 LEU 55 HB2 0.14 0.11 0.13 -0.04 1.64 1.98 2dkxA8 LEU 55 HB3 0.09 -0.07 0.04 -0.04 1.64 1.66 2dkxA8 LEU 55 HG -0.24 0.02 0.02 -0.04 1.64 1.39 2dkxA8 LEU 55 HD13 -0.92 -0.01 -0.04 -0.04 0.93 -0.07 2dkxA8 LEU 55 HD23 -0.16 -0.00 -0.06 -0.04 0.89 0.63 2dkxA8 ALA 56 H 0.06 0.00 0.19 -0.55 8.40 8.11 2dkxA8 ALA 56 HA 0.13 0.26 0.87 -0.75 4.34 4.85 2dkxA8 ALA 56 HB3 0.06 0.03 0.10 -0.04 1.41 1.57 2dkxA8 GLY 57 H 0.17 0.59 0.22 -0.55 8.43 8.87 2dkxA8 GLY 57 HA2 0.28 -0.00 0.45 -0.51 4.01 4.22 2dkxA8 GLY 57 HA3 0.10 0.04 0.36 -0.51 4.01 4.00 2dkxA8 LYS 58 H 0.02 0.17 -0.10 -0.55 8.42 7.96 2dkxA8 LYS 58 HA -0.05 0.05 0.39 -0.75 4.32 3.96 2dkxA8 LYS 58 HB2 -0.01 0.04 -0.00 -0.04 1.87 1.86 2dkxA8 LYS 58 HB3 -0.01 0.15 0.13 -0.04 1.79 2.01 2dkxA8 LYS 58 HG2 0.02 -0.19 0.03 -0.04 1.46 1.28 2dkxA8 LYS 58 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 2dkxA8 LYS 58 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2dkxA8 LYS 58 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2dkxA8 LYS 58 HE2 0.01 0.09 0.04 -0.04 2.99 3.09 2dkxA8 LYS 58 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 2dkxA8 GLU 59 H 0.03 0.03 -0.26 -0.55 8.60 7.86 2dkxA8 GLU 59 HA 0.01 0.09 0.30 -0.75 4.29 3.93 2dkxA8 GLU 59 HB2 0.04 -0.11 0.21 -0.04 2.09 2.18 2dkxA8 GLU 59 HB3 -0.03 0.06 0.01 -0.04 1.99 2.00 2dkxA8 GLU 59 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 2dkxA8 GLU 59 HG3 0.00 0.08 0.11 -0.04 2.34 2.49 2dkxA8 LEU 60 H 0.11 0.53 -0.05 -0.55 8.37 8.41 2dkxA8 LEU 60 HA 0.20 -0.05 0.27 -0.75 4.35 4.02 2dkxA8 LEU 60 HB2 0.20 0.21 0.10 -0.04 1.64 2.10 2dkxA8 LEU 60 HB3 0.27 -0.02 -0.11 -0.04 1.64 1.74 2dkxA8 LEU 60 HG 0.61 -0.06 -0.05 -0.04 1.64 2.11 2dkxA8 LEU 60 HD13 0.33 -0.04 -0.14 -0.04 0.93 1.04 2dkxA8 LEU 60 HD23 0.37 -0.02 -0.12 -0.04 0.89 1.07 2dkxA8 CYS 61 H 0.01 0.48 -0.26 -0.55 8.50 8.18 2dkxA8 CYS 61 HA 0.01 -0.01 0.39 -0.75 4.58 4.22 2dkxA8 CYS 61 HB2 -0.19 -0.15 0.02 -0.04 2.97 2.61 2dkxA8 CYS 61 HB3 -0.10 0.12 0.07 -0.04 2.97 3.02 2dkxA8 ALA 62 H 0.04 0.43 -0.24 -0.55 8.40 8.08 2dkxA8 ALA 62 HA 0.03 0.02 0.60 -0.75 4.34 4.24 2dkxA8 ALA 62 HB3 0.01 -0.08 0.08 -0.04 1.41 1.37 2dkxA8 MET 63 H 0.14 0.40 -0.34 -0.55 8.47 8.13 2dkxA8 MET 63 HA 0.05 0.03 0.53 -0.75 4.52 4.37 2dkxA8 MET 63 HB2 0.14 0.23 0.04 -0.04 2.15 2.52 2dkxA8 MET 63 HB3 -0.08 -0.23 0.08 -0.04 2.03 1.76 2dkxA8 MET 63 HG2 -0.08 -0.01 -0.13 -0.04 2.63 2.37 2dkxA8 MET 63 HG3 -0.09 0.02 -0.48 -0.04 2.56 1.96 2dkxA8 MET 63 HE3 -1.17 -0.01 -0.13 -0.04 2.10 0.75 2dkxA8 SER 64 H 0.12 0.07 0.16 -0.55 8.46 8.27 2dkxA8 SER 64 HA 0.22 0.33 0.90 -0.75 4.49 5.18 2dkxA8 SER 64 HB2 0.03 -0.13 0.05 -0.04 3.95 3.86 2dkxA8 SER 64 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2dkxA8 GLU 65 H -0.77 0.29 0.13 -0.55 8.60 7.70 2dkxA8 GLU 65 HA -0.25 0.05 0.31 -0.75 4.29 3.64 2dkxA8 GLU 65 HB2 -1.25 0.11 0.16 -0.04 2.09 1.06 2dkxA8 GLU 65 HB3 -0.26 -0.05 0.11 -0.04 1.99 1.74 2dkxA8 GLU 65 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.14 2dkxA8 GLU 65 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 2dkxA8 GLU 66 H -0.08 0.14 -0.16 -0.55 8.60 7.95 2dkxA8 GLU 66 HA 0.02 0.08 0.33 -0.75 4.29 3.97 2dkxA8 GLU 66 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 2dkxA8 GLU 66 HB3 0.01 0.07 -0.02 -0.04 1.99 2.00 2dkxA8 GLU 66 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 2dkxA8 GLU 66 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.26 2dkxA8 GLN 67 H 0.05 0.15 -0.34 -0.55 8.47 7.78 2dkxA8 GLN 67 HA -0.01 0.06 0.42 -0.75 4.36 4.07 2dkxA8 GLN 67 HB2 0.03 0.05 0.21 -0.04 2.15 2.40 2dkxA8 GLN 67 HB3 -0.10 0.04 0.06 -0.04 2.02 1.97 2dkxA8 GLN 67 HG2 0.02 -0.07 0.09 -0.04 2.40 2.39 2dkxA8 GLN 67 HG3 0.01 -0.04 0.13 -0.04 2.39 2.45 2dkxA8 GLN 67 HE21 -0.01 -0.10 -0.11 -0.04 6.97 6.72 2dkxA8 GLN 67 HE22 -0.02 0.05 -0.03 -0.04 7.69 7.65 2dkxA8 PHE 68 H 0.35 0.54 -0.10 -0.55 8.34 8.57 2dkxA8 PHE 68 HA 0.23 0.04 0.40 -0.75 4.62 4.53 2dkxA8 PHE 68 HB2 0.16 0.16 0.03 -0.04 3.15 3.46 2dkxA8 PHE 68 HB3 0.24 -0.07 0.03 -0.04 3.06 3.21 2dkxA8 PHE 68 HD2 0.31 0.01 -0.19 -0.04 7.28 7.37 2dkxA8 PHE 68 HE2 0.35 0.12 -0.15 -0.04 7.38 7.66 2dkxA8 PHE 68 HZ 0.21 -0.03 -0.10 -0.04 7.32 7.36 2dkxA8 ARG 69 H 0.17 0.42 -0.43 -0.55 8.46 8.06 2dkxA8 ARG 69 HA 0.13 0.28 0.53 -0.75 4.34 4.52 2dkxA8 ARG 69 HB2 0.06 0.14 0.06 -0.04 1.90 2.12 2dkxA8 ARG 69 HB3 0.06 0.01 0.04 -0.04 1.80 1.88 2dkxA8 ARG 69 HG2 0.11 -0.24 0.04 -0.04 1.67 1.54 2dkxA8 ARG 69 HG3 0.10 0.22 -0.12 -0.04 1.67 1.83 2dkxA8 ARG 69 HD2 0.05 0.08 0.02 -0.04 3.22 3.33 2dkxA8 ARG 69 HD3 0.05 -0.06 -0.03 -0.04 3.22 3.13 2dkxA8 GLN 70 H 0.05 0.33 -0.28 -0.55 8.47 8.03 2dkxA8 GLN 70 HA 0.01 0.04 0.40 -0.75 4.36 4.07 2dkxA8 GLN 70 HB2 -0.04 0.20 0.19 -0.04 2.15 2.47 2dkxA8 GLN 70 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 2dkxA8 GLN 70 HG2 0.01 0.22 0.02 -0.04 2.40 2.62 2dkxA8 GLN 70 HG3 -0.01 -0.09 -0.02 -0.04 2.39 2.22 2dkxA8 GLN 70 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 2dkxA8 GLN 70 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 2dkxA8 ARG 71 H 0.03 0.14 -0.41 -0.55 8.46 7.66 2dkxA8 ARG 71 HA -0.01 0.19 0.82 -0.75 4.34 4.59 2dkxA8 ARG 71 HB2 -0.04 -0.06 -0.04 -0.04 1.90 1.72 2dkxA8 ARG 71 HB3 -0.17 0.03 0.02 -0.04 1.80 1.63 2dkxA8 ARG 71 HG2 -0.15 0.16 0.07 -0.04 1.67 1.71 2dkxA8 ARG 71 HG3 0.11 0.07 0.06 -0.04 1.67 1.87 2dkxA8 ARG 71 HD2 -1.19 -0.08 -0.07 -0.04 3.22 1.85 2dkxA8 ARG 71 HD3 -1.66 -0.02 -0.14 -0.04 3.22 1.36 2dkxA8 SER 72 H 0.14 0.24 -0.16 -0.55 8.46 8.13 2dkxA8 SER 72 HA 0.10 0.23 0.88 -0.75 4.49 4.94 2dkxA8 SER 72 HB2 0.27 0.05 -0.08 -0.04 3.95 4.15 2dkxA8 SER 72 HB3 0.22 -0.07 0.29 -0.04 3.93 4.33 2dkxA8 PRO 73 HA 0.05 0.17 0.44 -0.51 4.44 4.59 2dkxA8 PRO 73 HB2 0.03 0.03 -0.03 -0.04 2.28 2.27 2dkxA8 PRO 73 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 2dkxA8 PRO 73 HG2 0.03 -0.10 0.12 -0.04 2.03 2.04 2dkxA8 PRO 73 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 2dkxA8 PRO 73 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2dkxA8 PRO 73 HD3 0.04 0.28 -0.19 -0.04 3.65 3.74 2dkxA8 LEU 74 H 0.03 0.15 -0.00 -0.55 8.37 8.00 2dkxA8 LEU 74 HA 0.02 0.10 0.38 -0.75 4.35 4.09 2dkxA8 LEU 74 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 2dkxA8 LEU 74 HB3 0.00 0.07 0.12 -0.04 1.64 1.80 2dkxA8 LEU 74 HG 0.02 -0.05 0.10 -0.04 1.64 1.67 2dkxA8 LEU 74 HD13 0.00 0.02 0.04 -0.04 0.93 0.94 2dkxA8 LEU 74 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2dkxA8 GLY 75 H 0.04 -0.05 -0.87 -0.55 8.43 7.01 2dkxA8 GLY 75 HA2 0.01 0.25 0.87 -0.51 4.01 4.64 2dkxA8 GLY 75 HA3 0.00 -0.06 0.22 -0.51 4.01 3.66 2dkxA8 GLY 76 H 0.11 0.05 0.07 -0.55 8.43 8.12 2dkxA8 GLY 76 HA2 0.31 0.09 0.16 -0.51 4.01 4.07 2dkxA8 GLY 76 HA3 0.17 0.15 0.16 -0.51 4.01 3.98 2dkxA8 ASP 77 H 0.09 0.36 0.34 -0.55 8.40 8.65 2dkxA8 ASP 77 HA 0.10 -0.06 0.32 -0.75 4.63 4.23 2dkxA8 ASP 77 HB2 0.08 -0.04 0.05 -0.04 2.71 2.76 2dkxA8 ASP 77 HB3 0.06 0.05 0.16 -0.04 2.70 2.93 2dkxA8 VAL 78 H 0.03 0.42 -0.64 -0.55 8.24 7.51 2dkxA8 VAL 78 HA -0.02 0.06 0.29 -0.75 4.13 3.71 2dkxA8 VAL 78 HB -0.14 -0.12 -0.12 -0.04 2.12 1.71 2dkxA8 VAL 78 HG13 -0.49 0.01 -0.13 -0.04 0.97 0.32 2dkxA8 VAL 78 HG23 0.01 0.07 -0.00 -0.04 0.95 0.99 2dkxA8 LEU 79 H -0.03 0.23 -0.29 -0.55 8.37 7.73 2dkxA8 LEU 79 HA -0.05 0.05 0.34 -0.75 4.35 3.93 2dkxA8 LEU 79 HB2 0.03 0.06 0.10 -0.04 1.64 1.79 2dkxA8 LEU 79 HB3 0.30 0.01 -0.06 -0.04 1.64 1.84 2dkxA8 LEU 79 HG -0.04 -0.06 0.00 -0.04 1.64 1.51 2dkxA8 LEU 79 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2dkxA8 LEU 79 HD23 -0.46 -0.00 -0.08 -0.04 0.89 0.31 2dkxA8 HIS 80 H -0.23 0.40 -0.12 -0.55 8.41 7.92 2dkxA8 HIS 80 HA -0.52 0.06 0.27 -0.75 4.63 3.68 2dkxA8 HIS 80 HB2 -0.28 -0.03 -0.03 -0.04 3.26 2.88 2dkxA8 HIS 80 HB3 -0.07 0.08 0.03 -0.04 3.20 3.20 2dkxA8 HIS 80 HD2 0.09 0.15 -0.12 -0.04 6.97 7.04 2dkxA8 HIS 80 HE1 0.03 0.06 0.04 -0.04 7.75 7.84 2dkxA8 ALA 81 H 0.03 0.39 -0.74 -0.55 8.40 7.54 2dkxA8 ALA 81 HA 0.01 0.06 0.64 -0.75 4.34 4.29 2dkxA8 ALA 81 HB3 0.09 0.03 0.09 -0.04 1.41 1.58 2dkxA8 HIS 82 H 0.13 0.78 0.24 -0.55 8.41 9.02 2dkxA8 HIS 82 HA 0.20 0.01 0.38 -0.75 4.63 4.47 2dkxA8 HIS 82 HB2 -0.18 0.06 0.16 -0.04 3.26 3.25 2dkxA8 HIS 82 HB3 0.04 0.01 0.01 -0.04 3.20 3.21 2dkxA8 HIS 82 HD2 0.21 0.01 0.03 -0.04 6.97 7.17 2dkxA8 HIS 82 HE1 0.72 0.01 0.00 -0.04 7.75 8.44 2dkxA8 LEU 83 H 0.24 0.39 -0.73 -0.55 8.37 7.72 2dkxA8 LEU 83 HA 0.22 0.03 0.57 -0.75 4.35 4.41 2dkxA8 LEU 83 HB2 0.13 -0.00 -0.03 -0.04 1.64 1.70 2dkxA8 LEU 83 HB3 -0.11 0.07 -0.00 -0.04 1.64 1.55 2dkxA8 LEU 83 HG -0.20 -0.03 -0.25 -0.04 1.64 1.11 2dkxA8 LEU 83 HD13 -0.91 -0.04 0.00 -0.04 0.93 -0.06 2dkxA8 LEU 83 HD23 -0.13 0.00 -0.29 -0.04 0.89 0.43 2dkxA8 ASP 84 H -0.04 0.42 -0.17 -0.55 8.40 8.07 2dkxA8 ASP 84 HA -0.08 -0.00 0.36 -0.75 4.63 4.16 2dkxA8 ASP 84 HB2 -0.17 0.19 0.28 -0.04 2.71 2.97 2dkxA8 ASP 84 HB3 -0.02 0.05 0.11 -0.04 2.70 2.81 2dkxA8 ILE 85 H 0.13 0.27 -0.59 -0.55 8.25 7.51 2dkxA8 ILE 85 HA 0.01 0.03 0.36 -0.75 4.18 3.82 2dkxA8 ILE 85 HB 0.16 0.17 0.04 -0.04 1.89 2.22 2dkxA8 ILE 85 HG12 0.01 -0.03 0.01 -0.04 1.49 1.44 2dkxA8 ILE 85 HG13 0.03 -0.03 -0.02 -0.04 1.21 1.15 2dkxA8 ILE 85 HG23 -0.12 -0.03 -0.03 -0.04 0.93 0.71 2dkxA8 ILE 85 HD13 0.08 0.09 0.01 -0.04 0.88 1.01 2dkxA8 TRP 86 H 0.49 0.40 -0.19 -0.55 7.97 8.12 2dkxA8 TRP 86 HA -0.07 0.06 0.58 -0.75 4.62 4.43 2dkxA8 TRP 86 HB2 -0.26 0.02 0.28 -0.04 3.23 3.23 2dkxA8 TRP 86 HB3 -0.30 0.05 0.10 -0.04 3.23 3.04 2dkxA8 TRP 86 HD1 0.13 0.16 0.21 -0.04 7.22 7.68 2dkxA8 TRP 86 HE1 0.40 0.00 0.03 -0.04 10.20 10.59 2dkxA8 TRP 86 HE3 0.01 0.20 -0.07 -0.04 7.59 7.68 2dkxA8 TRP 86 HZ2 0.42 -0.00 -0.02 -0.04 7.44 7.80 2dkxA8 TRP 86 HZ3 0.42 0.04 -0.24 -0.04 7.13 7.30 2dkxA8 TRP 86 HH2 0.19 0.01 -0.26 -0.04 7.19 7.10 2dkxA8 LYS 87 H 0.02 0.45 0.10 -0.55 8.42 8.44 2dkxA8 LYS 87 HA -0.12 -0.06 0.37 -0.75 4.32 3.75 2dkxA8 LYS 87 HB2 -0.07 0.08 -0.04 -0.04 1.87 1.80 2dkxA8 LYS 87 HB3 -0.14 -0.06 0.09 -0.04 1.79 1.64 2dkxA8 LYS 87 HG2 -0.10 0.07 -0.19 -0.04 1.46 1.19 2dkxA8 LYS 87 HG3 -0.04 0.05 0.09 -0.04 1.46 1.52 2dkxA8 LYS 87 HD2 -0.15 -0.04 -0.11 -0.04 1.69 1.35 2dkxA8 LYS 87 HD3 -0.07 0.03 -0.00 -0.04 1.68 1.60 2dkxA8 LYS 87 HE2 -0.05 0.06 0.06 -0.04 2.99 3.02 2dkxA8 LYS 87 HE3 -0.10 -0.13 -0.00 -0.04 2.99 2.71 2dkxA8 SER 88 H -0.01 0.46 -0.41 -0.55 8.46 7.95 2dkxA8 SER 88 HA -0.03 0.07 0.37 -0.75 4.49 4.14 2dkxA8 SER 88 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 2dkxA8 SER 88 HB3 -0.02 0.01 0.09 -0.04 3.93 3.97 2dkxA8 ALA 89 H -0.05 0.35 -0.23 -0.55 8.40 7.93 2dkxA8 ALA 89 HA -0.06 0.13 0.51 -0.75 4.34 4.17 2dkxA8 ALA 89 HB3 -0.11 0.02 0.14 -0.04 1.41 1.42 2dkxA8 ALA 90 H -0.06 0.40 -0.39 -0.55 8.40 7.81 2dkxA8 ALA 90 HA -0.07 0.05 0.68 -0.75 4.34 4.24 2dkxA8 ALA 90 HB3 -0.10 -0.02 0.01 -0.04 1.41 1.26 2dkxA8 SER 91 H -0.05 0.40 -0.27 -0.55 8.46 7.99 2dkxA8 SER 91 HA -0.04 0.06 0.81 -0.75 4.49 4.56 2dkxA8 SER 91 HB2 -0.05 0.02 0.09 -0.04 3.95 3.98 2dkxA8 SER 91 HB3 -0.03 0.06 0.18 -0.04 3.93 4.10 2dkxA8 GLY 92 H -0.04 0.10 -0.61 -0.55 8.43 7.34 2dkxA8 GLY 92 HA2 -0.03 -0.08 0.25 -0.51 4.01 3.64 2dkxA8 GLY 92 HA3 -0.02 0.11 0.64 -0.51 4.01 4.23 2dkxA8 PRO 93 HA -0.03 0.02 0.42 -0.51 4.44 4.34 2dkxA8 PRO 93 HB2 -0.01 -0.06 -0.02 -0.04 2.28 2.14 2dkxA8 PRO 93 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2dkxA8 PRO 93 HG2 -0.01 0.09 -0.03 -0.04 2.03 2.03 2dkxA8 PRO 93 HG3 -0.01 0.00 0.05 -0.04 2.03 2.02 2dkxA8 PRO 93 HD2 -0.02 0.19 0.24 -0.04 3.68 4.05 2dkxA8 PRO 93 HD3 -0.02 0.06 0.17 -0.04 3.65 3.82 2dkxA8 SER 94 H -0.02 -0.05 0.14 -0.55 8.46 7.99 2dkxA8 SER 94 HA -0.01 0.35 0.86 -0.75 4.49 4.93 2dkxA8 SER 94 HB2 -0.02 0.09 -0.01 -0.04 3.95 3.97 2dkxA8 SER 94 HB3 -0.01 -0.20 0.14 -0.04 3.93 3.81 2dkxA8 SER 95 H -0.01 0.03 0.14 -0.55 8.46 8.07 2dkxA8 SER 95 HA -0.01 -0.02 0.32 -0.75 4.49 4.03 2dkxA8 SER 95 HB2 -0.01 0.16 -0.39 -0.04 3.95 3.67 2dkxA8 SER 95 HB3 -0.00 0.02 0.22 -0.04 3.93 4.13 2dkxA8 GLY 96 H -0.00 -0.03 -0.37 -0.55 8.43 7.48 2dkxA8 GLY 96 HA2 0.00 0.29 0.73 -0.51 4.01 4.52 2dkxA8 GLY 96 HA3 0.00 0.08 0.06 -0.51 4.01 3.63