============================================================================= 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 -8.667 1.201 -18.179 -99.200 -91.000 TRP6 27 1.020 -11.004 1.139 -17.866 -99.200 -91.000 TRP 35 1.040 -13.845 -1.518 -17.634 -99.200 -91.000 TRP6 35 1.020 -15.450 -0.051 -18.550 -99.200 -91.000 TRP 38 1.040 -13.794 -7.894 -16.993 -99.200 -91.000 TRP6 38 1.020 -13.611 -10.219 -16.633 -99.200 -91.000 HIS 41 0.900 -17.819 -14.001 -21.737 -99.200 -91.000 TYR 43 0.840 -22.417 -6.866 -16.146 -99.200 -91.000 PHE 52 1.000 -18.063 3.117 -25.309 -99.200 -91.000 PHE 68 1.000 -19.406 5.406 -20.373 -99.200 -91.000 HIS 80 0.900 -22.129 6.644 -15.167 -99.200 -91.000 HIS 82 0.900 -18.299 -4.528 -14.110 -99.200 -91.000 TRP 86 1.040 -13.157 -1.075 -13.132 -99.200 -91.000 TRP6 86 1.020 -11.216 -2.141 -13.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkxA12 GLY 1 HA2 -0.00 -0.11 0.21 -0.51 4.01 3.59 2dkxA12 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.60 2dkxA12 SER 2 H -0.00 0.01 0.09 -0.55 8.46 8.01 2dkxA12 SER 2 HA -0.00 0.23 0.69 -0.75 4.49 4.65 2dkxA12 SER 2 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 2dkxA12 SER 2 HB3 -0.00 -0.10 0.12 -0.04 3.93 3.91 2dkxA12 SER 3 H -0.01 -0.02 0.08 -0.55 8.46 7.97 2dkxA12 SER 3 HA -0.01 0.15 0.52 -0.75 4.49 4.39 2dkxA12 SER 3 HB2 -0.01 0.02 0.06 -0.04 3.95 3.99 2dkxA12 SER 3 HB3 -0.01 -0.07 0.07 -0.04 3.93 3.88 2dkxA12 GLY 4 H -0.01 -0.01 -0.16 -0.55 8.43 7.71 2dkxA12 GLY 4 HA2 -0.01 0.07 0.22 -0.51 4.01 3.79 2dkxA12 GLY 4 HA3 -0.01 0.25 0.87 -0.51 4.01 4.61 2dkxA12 SER 5 H -0.02 0.35 -0.05 -0.55 8.46 8.21 2dkxA12 SER 5 HA -0.01 0.06 0.49 -0.75 4.49 4.27 2dkxA12 SER 5 HB2 -0.01 -0.04 0.16 -0.04 3.95 4.01 2dkxA12 SER 5 HB3 -0.01 0.13 -0.24 -0.04 3.93 3.76 2dkxA12 SER 6 H -0.01 0.14 0.14 -0.55 8.46 8.18 2dkxA12 SER 6 HA -0.02 0.07 0.58 -0.75 4.49 4.36 2dkxA12 SER 6 HB2 -0.01 0.05 0.11 -0.04 3.95 4.05 2dkxA12 SER 6 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2dkxA12 GLY 7 H -0.04 0.12 0.09 -0.55 8.43 8.05 2dkxA12 GLY 7 HA2 -0.04 0.11 0.36 -0.51 4.01 3.93 2dkxA12 GLY 7 HA3 -0.05 0.24 0.86 -0.51 4.01 4.55 2dkxA12 LEU 8 H -0.07 0.30 0.06 -0.55 8.37 8.11 2dkxA12 LEU 8 HA -0.19 0.24 0.84 -0.75 4.35 4.48 2dkxA12 LEU 8 HB2 -0.18 -0.07 0.16 -0.04 1.64 1.51 2dkxA12 LEU 8 HB3 -0.15 0.14 0.08 -0.04 1.64 1.67 2dkxA12 LEU 8 HG -0.08 0.06 -0.01 -0.04 1.64 1.57 2dkxA12 LEU 8 HD13 -0.06 0.04 0.03 -0.04 0.93 0.89 2dkxA12 LEU 8 HD23 -0.07 -0.03 -0.21 -0.04 0.89 0.54 2dkxA12 LYS 9 H -0.07 0.09 -0.20 -0.55 8.42 7.69 2dkxA12 LYS 9 HA -0.05 0.13 0.37 -0.75 4.32 4.01 2dkxA12 LYS 9 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 2dkxA12 LYS 9 HB3 -0.03 0.07 0.05 -0.04 1.79 1.84 2dkxA12 LYS 9 HG2 -0.04 -0.15 0.07 -0.04 1.46 1.30 2dkxA12 LYS 9 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.47 2dkxA12 LYS 9 HD2 -0.02 0.14 0.02 -0.04 1.69 1.78 2dkxA12 LYS 9 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 2dkxA12 LYS 9 HE2 -0.04 -0.12 -0.01 -0.04 2.99 2.79 2dkxA12 LYS 9 HE3 -0.03 0.03 0.01 -0.04 2.99 2.95 2dkxA12 ASP 10 H -0.07 0.09 -0.45 -0.55 8.40 7.42 2dkxA12 ASP 10 HA -0.00 0.16 0.62 -0.75 4.63 4.66 2dkxA12 ASP 10 HB2 -0.02 0.03 0.02 -0.04 2.71 2.70 2dkxA12 ASP 10 HB3 0.06 0.06 -0.01 -0.04 2.70 2.77 2dkxA12 ILE 11 H -0.20 0.09 -0.31 -0.55 8.25 7.29 2dkxA12 ILE 11 HA -0.52 0.12 0.46 -0.75 4.18 3.49 2dkxA12 ILE 11 HB -0.42 0.08 0.24 -0.04 1.89 1.75 2dkxA12 ILE 11 HG12 -1.35 0.03 -0.01 -0.04 1.49 0.12 2dkxA12 ILE 11 HG13 -0.43 -0.08 0.08 -0.04 1.21 0.74 2dkxA12 ILE 11 HG23 -1.40 0.02 -0.11 -0.04 0.93 -0.60 2dkxA12 ILE 11 HD13 -0.44 0.03 -0.04 -0.04 0.88 0.39 2dkxA12 GLU 12 H -0.17 0.56 -0.01 -0.55 8.60 8.43 2dkxA12 GLU 12 HA -0.08 0.05 0.35 -0.75 4.29 3.86 2dkxA12 GLU 12 HB2 -0.04 0.02 -0.05 -0.04 2.09 1.98 2dkxA12 GLU 12 HB3 -0.06 0.01 0.07 -0.04 1.99 1.97 2dkxA12 GLU 12 HG2 -0.09 0.15 0.09 -0.04 2.34 2.45 2dkxA12 GLU 12 HG3 -0.06 0.02 0.04 -0.04 2.34 2.30 2dkxA12 THR 13 H -0.06 0.24 -0.43 -0.55 8.28 7.48 2dkxA12 THR 13 HA -0.04 0.03 0.36 -0.75 4.39 3.99 2dkxA12 THR 13 HB 0.02 0.18 0.03 -0.04 4.32 4.51 2dkxA12 THR 13 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21 2dkxA12 ALA 14 H -0.07 0.39 -0.66 -0.55 8.40 7.52 2dkxA12 ALA 14 HA -0.55 0.10 0.68 -0.75 4.34 3.81 2dkxA12 ALA 14 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 2dkxA12 CYS 15 H -0.02 0.44 -0.22 -0.55 8.50 8.15 2dkxA12 CYS 15 HA 0.12 0.04 0.65 -0.75 4.58 4.65 2dkxA12 CYS 15 HB2 0.05 0.05 0.05 -0.04 2.97 3.08 2dkxA12 CYS 15 HB3 0.14 0.26 -0.02 -0.04 2.97 3.31 2dkxA12 LYS 16 H -0.06 0.26 -0.22 -0.55 8.42 7.85 2dkxA12 LYS 16 HA -0.02 0.12 0.50 -0.75 4.32 4.16 2dkxA12 LYS 16 HB2 -0.06 0.01 0.06 -0.04 1.87 1.85 2dkxA12 LYS 16 HB3 -0.03 -0.00 0.04 -0.04 1.79 1.76 2dkxA12 LYS 16 HG2 -0.03 0.03 -0.03 -0.04 1.46 1.38 2dkxA12 LYS 16 HG3 -0.06 0.00 0.19 -0.04 1.46 1.56 2dkxA12 LYS 16 HD2 -0.03 0.01 0.04 -0.04 1.69 1.67 2dkxA12 LYS 16 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.59 2dkxA12 LYS 16 HE2 -0.02 0.00 -0.14 -0.04 2.99 2.79 2dkxA12 LYS 16 HE3 -0.03 -0.12 -0.42 -0.04 2.99 2.39 2dkxA12 LEU 17 H -0.12 0.20 -0.09 -0.55 8.37 7.81 2dkxA12 LEU 17 HA -0.05 0.11 0.42 -0.75 4.35 4.08 2dkxA12 LEU 17 HB2 -0.08 0.01 0.04 -0.04 1.64 1.58 2dkxA12 LEU 17 HB3 -0.12 0.01 0.09 -0.04 1.64 1.58 2dkxA12 LEU 17 HG -0.21 0.07 -0.26 -0.04 1.64 1.20 2dkxA12 LEU 17 HD13 -0.18 -0.00 -0.04 -0.04 0.93 0.66 2dkxA12 LEU 17 HD23 -0.54 -0.03 0.03 -0.04 0.89 0.31 2dkxA12 LEU 18 H -0.12 0.08 -0.44 -0.55 8.37 7.35 2dkxA12 LEU 18 HA -0.06 0.11 0.48 -0.75 4.35 4.13 2dkxA12 LEU 18 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.60 2dkxA12 LEU 18 HB3 -0.06 -0.09 -0.02 -0.04 1.64 1.43 2dkxA12 LEU 18 HG -0.27 0.07 0.02 -0.04 1.64 1.42 2dkxA12 LEU 18 HD13 -0.11 -0.03 -0.20 -0.04 0.93 0.55 2dkxA12 LEU 18 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 2dkxA12 ASN 19 H -0.02 0.10 -0.65 -0.55 8.53 7.42 2dkxA12 ASN 19 HA 0.02 0.12 0.34 -0.75 4.76 4.48 2dkxA12 ASN 19 HB2 -0.00 0.04 -0.14 -0.04 2.88 2.74 2dkxA12 ASN 19 HB3 0.00 0.19 -0.01 -0.04 2.79 2.93 2dkxA12 ASN 19 HD21 0.01 0.06 0.06 -0.04 7.03 7.12 2dkxA12 ASN 19 HD22 0.01 -0.08 0.04 -0.04 7.74 7.68 2dkxA12 ILE 20 H 0.07 0.07 -0.15 -0.55 8.25 7.70 2dkxA12 ILE 20 HA 0.11 0.22 0.81 -0.75 4.18 4.56 2dkxA12 ILE 20 HB 0.24 -0.13 0.06 -0.04 1.89 2.03 2dkxA12 ILE 20 HG12 0.14 -0.04 -0.10 -0.04 1.49 1.44 2dkxA12 ILE 20 HG13 0.42 0.04 -0.46 -0.04 1.21 1.17 2dkxA12 ILE 20 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.69 2dkxA12 ILE 20 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.63 2dkxA12 THR 21 H 0.31 0.11 0.07 -0.55 8.28 8.22 2dkxA12 THR 21 HA 0.14 0.15 0.70 -0.75 4.39 4.62 2dkxA12 THR 21 HB 0.12 0.08 0.05 -0.04 4.32 4.52 2dkxA12 THR 21 HG23 0.16 0.01 -0.02 -0.04 1.22 1.33 2dkxA12 ALA 22 H 0.11 0.20 0.10 -0.55 8.40 8.27 2dkxA12 ALA 22 HA 0.22 0.06 0.18 -0.75 4.34 4.05 2dkxA12 ALA 22 HB3 -0.04 0.01 0.01 -0.04 1.41 1.34 2dkxA12 ASP 23 H 0.05 -0.05 -0.73 -0.55 8.40 7.12 2dkxA12 ASP 23 HA -0.11 0.20 0.57 -0.75 4.63 4.53 2dkxA12 ASP 23 HB2 -0.06 0.06 0.00 -0.04 2.71 2.68 2dkxA12 ASP 23 HB3 -0.08 -0.05 0.02 -0.04 2.70 2.54 2dkxA12 PRO 24 HA -3.71 0.11 0.41 -0.51 4.44 0.75 2dkxA12 PRO 24 HB2 -1.16 0.07 -0.03 -0.04 2.28 1.13 2dkxA12 PRO 24 HB3 -2.03 0.07 0.09 -0.04 2.02 0.11 2dkxA12 PRO 24 HG2 -0.41 0.04 0.06 -0.04 2.03 1.68 2dkxA12 PRO 24 HG3 -0.32 -0.05 0.01 -0.04 2.03 1.63 2dkxA12 PRO 24 HD2 -0.23 0.10 0.13 -0.04 3.68 3.63 2dkxA12 PRO 24 HD3 -0.10 0.37 0.14 -0.04 3.65 4.02 2dkxA12 MET 25 H -0.40 0.21 -0.17 -0.55 8.47 7.56 2dkxA12 MET 25 HA -0.18 0.13 -0.13 -0.75 4.52 3.59 2dkxA12 MET 25 HB2 -0.15 0.02 -0.02 -0.04 2.15 1.95 2dkxA12 MET 25 HB3 -0.09 0.03 -0.02 -0.04 2.03 1.90 2dkxA12 MET 25 HG2 -0.11 0.04 -0.02 -0.04 2.63 2.50 2dkxA12 MET 25 HG3 -0.14 0.01 -0.02 -0.04 2.56 2.37 2dkxA12 MET 25 HE3 -0.03 -0.01 0.02 -0.04 2.10 2.03 2dkxA12 ASP 26 H -0.30 0.18 -0.95 -0.55 8.40 6.77 2dkxA12 ASP 26 HA -0.01 0.20 0.75 -0.75 4.63 4.82 2dkxA12 ASP 26 HB2 -0.06 0.08 -0.03 -0.04 2.71 2.66 2dkxA12 ASP 26 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 2dkxA12 TRP 27 H -0.11 0.27 -0.25 -0.55 7.97 7.33 2dkxA12 TRP 27 HA 0.00 0.03 0.42 -0.75 4.62 4.32 2dkxA12 TRP 27 HB2 -0.06 0.10 0.27 -0.04 3.23 3.49 2dkxA12 TRP 27 HB3 -0.02 -0.24 -0.03 -0.04 3.23 2.91 2dkxA12 TRP 27 HD1 0.01 -0.07 -0.01 -0.04 7.22 7.10 2dkxA12 TRP 27 HE1 0.08 0.16 -0.21 -0.04 10.20 10.19 2dkxA12 TRP 27 HE3 -0.27 -0.02 -0.01 -0.04 7.59 7.25 2dkxA12 TRP 27 HZ2 -2.19 0.06 -0.09 -0.04 7.44 5.18 2dkxA12 TRP 27 HZ3 -1.79 0.00 -0.06 -0.04 7.13 5.24 2dkxA12 TRP 27 HH2 -4.30 0.05 -0.03 -0.04 7.19 2.87 2dkxA12 SER 28 H 0.19 0.33 0.37 -0.55 8.46 8.80 2dkxA12 SER 28 HA 0.10 0.05 0.24 -0.75 4.49 4.13 2dkxA12 SER 28 HB2 0.08 0.15 -0.19 -0.04 3.95 3.95 2dkxA12 SER 28 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 2dkxA12 PRO 29 HA 0.05 0.14 0.44 -0.51 4.44 4.55 2dkxA12 PRO 29 HB2 0.03 0.09 0.01 -0.04 2.28 2.37 2dkxA12 PRO 29 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 2dkxA12 PRO 29 HG2 0.02 -0.05 0.14 -0.04 2.03 2.11 2dkxA12 PRO 29 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 2dkxA12 PRO 29 HD2 0.03 0.13 0.36 -0.04 3.68 4.16 2dkxA12 PRO 29 HD3 0.03 0.15 0.25 -0.04 3.65 4.05 2dkxA12 SER 30 H 0.03 0.26 -0.02 -0.55 8.46 8.18 2dkxA12 SER 30 HA 0.05 0.34 0.90 -0.75 4.49 5.02 2dkxA12 SER 30 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 2dkxA12 SER 30 HB3 0.01 -0.04 0.20 -0.04 3.93 4.06 2dkxA12 ASN 31 H 0.05 0.10 -0.41 -0.55 8.53 7.73 2dkxA12 ASN 31 HA -0.07 0.17 0.34 -0.75 4.76 4.44 2dkxA12 ASN 31 HB2 0.12 -0.15 -0.00 -0.04 2.88 2.80 2dkxA12 ASN 31 HB3 -0.12 0.06 0.01 -0.04 2.79 2.69 2dkxA12 ASN 31 HD21 0.24 -0.11 0.14 -0.04 7.03 7.25 2dkxA12 ASN 31 HD22 0.11 0.27 0.20 -0.04 7.74 8.28 2dkxA12 VAL 32 H 0.02 0.16 -0.38 -0.55 8.24 7.49 2dkxA12 VAL 32 HA -0.46 0.04 0.22 -0.75 4.13 3.17 2dkxA12 VAL 32 HB 0.10 0.12 -0.10 -0.04 2.12 2.20 2dkxA12 VAL 32 HG13 0.23 0.01 -0.32 -0.04 0.97 0.85 2dkxA12 VAL 32 HG23 0.33 0.01 -0.27 -0.04 0.95 0.98 2dkxA12 GLN 33 H -0.04 0.29 -0.52 -0.55 8.47 7.66 2dkxA12 GLN 33 HA -0.05 -0.06 0.32 -0.75 4.36 3.81 2dkxA12 GLN 33 HB2 -0.04 0.15 0.07 -0.04 2.15 2.29 2dkxA12 GLN 33 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.91 2dkxA12 GLN 33 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2dkxA12 GLN 33 HG3 0.00 0.03 0.04 -0.04 2.39 2.42 2dkxA12 GLN 33 HE21 0.08 0.14 -0.16 -0.04 6.97 6.98 2dkxA12 GLN 33 HE22 0.09 0.19 -0.08 -0.04 7.69 7.85 2dkxA12 LYS 34 H -0.15 0.50 -0.21 -0.55 8.42 8.01 2dkxA12 LYS 34 HA -0.07 0.03 0.41 -0.75 4.32 3.93 2dkxA12 LYS 34 HB2 -0.22 0.02 0.11 -0.04 1.87 1.75 2dkxA12 LYS 34 HB3 -0.10 -0.00 0.02 -0.04 1.79 1.67 2dkxA12 LYS 34 HG2 -0.06 -0.06 0.03 -0.04 1.46 1.33 2dkxA12 LYS 34 HG3 -0.10 -0.02 0.13 -0.04 1.46 1.43 2dkxA12 LYS 34 HD2 -0.03 -0.03 0.00 -0.04 1.69 1.59 2dkxA12 LYS 34 HD3 -0.06 0.01 0.00 -0.04 1.68 1.60 2dkxA12 LYS 34 HE2 -0.03 0.25 0.13 -0.04 2.99 3.30 2dkxA12 LYS 34 HE3 -0.04 -0.11 0.03 -0.04 2.99 2.83 2dkxA12 TRP 35 H -0.39 0.33 -0.12 -0.55 7.97 7.24 2dkxA12 TRP 35 HA -0.32 0.06 0.36 -0.75 4.62 3.96 2dkxA12 TRP 35 HB2 -1.75 -0.01 0.01 -0.04 3.23 1.44 2dkxA12 TRP 35 HB3 -1.52 0.07 0.04 -0.04 3.23 1.78 2dkxA12 TRP 35 HD1 -1.08 0.02 0.01 -0.04 7.22 6.12 2dkxA12 TRP 35 HE1 -0.44 0.12 -0.05 -0.04 10.20 9.78 2dkxA12 TRP 35 HE3 -0.33 0.07 -0.19 -0.04 7.59 7.09 2dkxA12 TRP 35 HZ2 -0.02 0.02 -0.36 -0.04 7.44 7.05 2dkxA12 TRP 35 HZ3 0.11 -0.03 -0.14 -0.04 7.13 7.02 2dkxA12 TRP 35 HH2 -0.07 -0.02 -0.13 -0.04 7.19 6.93 2dkxA12 LEU 36 H -0.20 0.36 -0.67 -0.55 8.37 7.31 2dkxA12 LEU 36 HA -0.72 0.06 0.55 -0.75 4.35 3.49 2dkxA12 LEU 36 HB2 -0.17 0.14 0.22 -0.04 1.64 1.79 2dkxA12 LEU 36 HB3 -0.28 -0.12 -0.01 -0.04 1.64 1.19 2dkxA12 LEU 36 HG -0.01 0.24 -0.16 -0.04 1.64 1.67 2dkxA12 LEU 36 HD13 -0.11 -0.05 -0.25 -0.04 0.93 0.48 2dkxA12 LEU 36 HD23 -0.41 -0.01 -0.11 -0.04 0.89 0.31 2dkxA12 LEU 37 H -0.14 0.64 0.19 -0.55 8.37 8.51 2dkxA12 LEU 37 HA -0.10 -0.03 0.31 -0.75 4.35 3.77 2dkxA12 LEU 37 HB2 -0.02 0.00 0.08 -0.04 1.64 1.66 2dkxA12 LEU 37 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.61 2dkxA12 LEU 37 HG -0.04 0.17 0.21 -0.04 1.64 1.94 2dkxA12 LEU 37 HD13 0.04 0.01 -0.20 -0.04 0.93 0.73 2dkxA12 LEU 37 HD23 -0.03 -0.02 -0.09 -0.04 0.89 0.70 2dkxA12 TRP 38 H -0.02 0.19 -1.03 -0.55 7.97 6.56 2dkxA12 TRP 38 HA -0.11 0.07 0.43 -0.75 4.62 4.25 2dkxA12 TRP 38 HB2 -0.10 0.06 0.05 -0.04 3.23 3.20 2dkxA12 TRP 38 HB3 -0.30 0.06 0.08 -0.04 3.23 3.02 2dkxA12 TRP 38 HD1 -0.10 0.04 0.05 -0.04 7.22 7.18 2dkxA12 TRP 38 HE1 0.32 -0.01 -0.02 -0.04 10.20 10.45 2dkxA12 TRP 38 HE3 -0.04 0.02 0.02 -0.04 7.59 7.54 2dkxA12 TRP 38 HZ2 0.14 -0.01 -0.04 -0.04 7.44 7.49 2dkxA12 TRP 38 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 2dkxA12 TRP 38 HH2 0.06 -0.01 -0.03 -0.04 7.19 7.17 2dkxA12 THR 39 H -0.50 0.38 0.07 -0.55 8.28 7.68 2dkxA12 THR 39 HA -0.95 0.07 0.46 -0.75 4.39 3.22 2dkxA12 THR 39 HB -0.92 0.03 0.06 -0.04 4.32 3.46 2dkxA12 THR 39 HG23 -1.16 -0.01 -0.02 -0.04 1.22 -0.02 2dkxA12 GLU 40 H -0.42 0.76 -0.15 -0.55 8.60 8.25 2dkxA12 GLU 40 HA -0.24 -0.05 0.29 -0.75 4.29 3.54 2dkxA12 GLU 40 HB2 -0.27 0.06 -0.14 -0.04 2.09 1.70 2dkxA12 GLU 40 HB3 -0.15 0.05 -0.12 -0.04 1.99 1.74 2dkxA12 GLU 40 HG2 -0.12 0.07 -0.03 -0.04 2.34 2.22 2dkxA12 GLU 40 HG3 -0.17 -0.07 -0.13 -0.04 2.34 1.92 2dkxA12 HIS 41 H -0.13 0.42 -0.62 -0.55 8.41 7.52 2dkxA12 HIS 41 HA -0.12 0.08 0.65 -0.75 4.63 4.48 2dkxA12 HIS 41 HB2 -0.09 -0.04 0.10 -0.04 3.26 3.20 2dkxA12 HIS 41 HB3 -0.16 0.27 0.16 -0.04 3.20 3.43 2dkxA12 HIS 41 HD2 -0.05 -0.02 0.05 -0.04 6.97 6.90 2dkxA12 HIS 41 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 2dkxA12 GLN 42 H -0.23 0.32 -0.25 -0.55 8.47 7.77 2dkxA12 GLN 42 HA -0.22 0.12 0.69 -0.75 4.36 4.20 2dkxA12 GLN 42 HB2 -0.16 0.02 0.15 -0.04 2.15 2.13 2dkxA12 GLN 42 HB3 -0.25 -0.05 0.12 -0.04 2.02 1.81 2dkxA12 GLN 42 HG2 -0.43 -0.00 -0.05 -0.04 2.40 1.88 2dkxA12 GLN 42 HG3 -1.11 0.18 0.04 -0.04 2.39 1.45 2dkxA12 GLN 42 HE21 -0.43 -0.01 0.00 -0.04 6.97 6.48 2dkxA12 GLN 42 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.57 2dkxA12 TYR 43 H -0.01 0.28 -0.18 -0.55 8.29 7.83 2dkxA12 TYR 43 HA -0.14 0.20 0.85 -0.75 4.56 4.72 2dkxA12 TYR 43 HB2 -0.19 -0.02 -0.06 -0.04 3.06 2.75 2dkxA12 TYR 43 HB3 -0.11 -0.01 0.06 -0.04 2.98 2.88 2dkxA12 TYR 43 HD2 -0.18 0.02 -0.12 -0.04 7.15 6.83 2dkxA12 TYR 43 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.70 2dkxA12 ARG 44 H -0.12 0.05 -0.29 -0.55 8.46 7.54 2dkxA12 ARG 44 HA -0.12 0.05 0.35 -0.75 4.34 3.86 2dkxA12 ARG 44 HB2 -0.07 0.17 0.08 -0.04 1.90 2.04 2dkxA12 ARG 44 HB3 -0.08 -0.06 0.15 -0.04 1.80 1.77 2dkxA12 ARG 44 HG2 -0.14 -0.01 -0.44 -0.04 1.67 1.04 2dkxA12 ARG 44 HG3 -0.11 -0.05 -0.08 -0.04 1.67 1.39 2dkxA12 ARG 44 HD2 -0.18 -0.03 0.03 -0.04 3.22 3.00 2dkxA12 ARG 44 HD3 -0.27 0.14 -0.08 -0.04 3.22 2.97 2dkxA12 LEU 45 H -0.08 0.53 0.09 -0.55 8.37 8.37 2dkxA12 LEU 45 HA -0.04 0.19 0.64 -0.75 4.35 4.39 2dkxA12 LEU 45 HB2 -0.13 -0.04 -0.04 -0.04 1.64 1.39 2dkxA12 LEU 45 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 2dkxA12 LEU 45 HG -0.10 0.01 -0.06 -0.04 1.64 1.45 2dkxA12 LEU 45 HD13 -0.31 -0.04 -0.17 -0.04 0.93 0.37 2dkxA12 LEU 45 HD23 -0.00 0.09 -0.23 -0.04 0.89 0.71 2dkxA12 PRO 46 HA -0.03 0.14 0.37 -0.51 4.44 4.41 2dkxA12 PRO 46 HB2 -0.00 0.07 -0.04 -0.04 2.28 2.27 2dkxA12 PRO 46 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2dkxA12 PRO 46 HG2 -0.00 -0.05 -0.09 -0.04 2.03 1.85 2dkxA12 PRO 46 HG3 0.00 -0.02 0.02 -0.04 2.03 1.99 2dkxA12 PRO 46 HD2 -0.03 0.01 0.04 -0.04 3.68 3.65 2dkxA12 PRO 46 HD3 -0.02 0.25 0.11 -0.04 3.65 3.95 2dkxA12 PRO 47 HA -0.04 0.03 0.44 -0.51 4.44 4.37 2dkxA12 PRO 47 HB2 0.00 -0.06 0.12 -0.04 2.28 2.30 2dkxA12 PRO 47 HB3 -0.01 0.08 0.12 -0.04 2.02 2.16 2dkxA12 PRO 47 HG2 0.01 0.03 0.16 -0.04 2.03 2.18 2dkxA12 PRO 47 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2dkxA12 PRO 47 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2dkxA12 PRO 47 HD3 -0.02 0.19 0.17 -0.04 3.65 3.95 2dkxA12 MET 48 H -0.08 0.29 0.25 -0.55 8.47 8.39 2dkxA12 MET 48 HA 0.11 0.24 0.64 -0.75 4.52 4.75 2dkxA12 MET 48 HB2 -0.35 -0.01 -0.02 -0.04 2.15 1.73 2dkxA12 MET 48 HB3 -0.15 0.02 -0.02 -0.04 2.03 1.83 2dkxA12 MET 48 HG2 0.01 -0.03 -0.09 -0.04 2.63 2.47 2dkxA12 MET 48 HG3 -0.07 0.25 -0.16 -0.04 2.56 2.53 2dkxA12 MET 48 HE3 -0.10 -0.02 -0.06 -0.04 2.10 1.88 2dkxA12 GLY 49 H -0.04 0.11 0.01 -0.55 8.43 7.96 2dkxA12 GLY 49 HA2 0.05 0.08 0.26 -0.51 4.01 3.89 2dkxA12 GLY 49 HA3 0.01 0.11 0.27 -0.51 4.01 3.89 2dkxA12 LYS 50 H 0.04 0.12 -0.46 -0.55 8.42 7.58 2dkxA12 LYS 50 HA 0.04 0.08 0.41 -0.75 4.32 4.09 2dkxA12 LYS 50 HB2 0.02 -0.02 0.05 -0.04 1.87 1.88 2dkxA12 LYS 50 HB3 0.04 0.10 -0.01 -0.04 1.79 1.88 2dkxA12 LYS 50 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2dkxA12 LYS 50 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2dkxA12 LYS 50 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2dkxA12 LYS 50 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2dkxA12 LYS 50 HE2 0.01 0.02 0.02 -0.04 2.99 2.99 2dkxA12 LYS 50 HE3 0.01 -0.01 0.04 -0.04 2.99 2.99 2dkxA12 ALA 51 H 0.15 0.29 -0.31 -0.55 8.40 7.98 2dkxA12 ALA 51 HA 0.03 0.13 0.68 -0.75 4.34 4.42 2dkxA12 ALA 51 HB3 0.13 0.00 0.12 -0.04 1.41 1.61 2dkxA12 PHE 52 H 0.31 0.42 -0.21 -0.55 8.34 8.31 2dkxA12 PHE 52 HA -0.01 0.15 0.82 -0.75 4.62 4.82 2dkxA12 PHE 52 HB2 0.04 -0.03 -0.18 -0.04 3.15 2.94 2dkxA12 PHE 52 HB3 0.06 -0.03 -0.01 -0.04 3.06 3.04 2dkxA12 PHE 52 HD2 0.06 0.07 -0.16 -0.04 7.28 7.21 2dkxA12 PHE 52 HE2 -0.05 0.00 -0.12 -0.04 7.38 7.18 2dkxA12 PHE 52 HZ 0.15 0.01 0.01 -0.04 7.32 7.45 2dkxA12 GLN 53 H 0.10 0.19 -0.28 -0.55 8.47 7.94 2dkxA12 GLN 53 HA 0.07 -0.01 0.39 -0.75 4.36 4.06 2dkxA12 GLN 53 HB2 0.04 0.12 0.12 -0.04 2.15 2.39 2dkxA12 GLN 53 HB3 0.03 -0.02 -0.04 -0.04 2.02 1.95 2dkxA12 GLN 53 HG2 0.04 -0.07 0.02 -0.04 2.40 2.35 2dkxA12 GLN 53 HG3 0.04 0.03 -0.03 -0.04 2.39 2.40 2dkxA12 GLN 53 HE21 0.02 0.14 0.10 -0.04 6.97 7.19 2dkxA12 GLN 53 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2dkxA12 GLU 54 H 0.01 0.10 -0.34 -0.55 8.60 7.82 2dkxA12 GLU 54 HA 0.01 0.10 0.48 -0.75 4.29 4.12 2dkxA12 GLU 54 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 2dkxA12 GLU 54 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 2dkxA12 GLU 54 HG2 -0.06 0.03 -0.06 -0.04 2.34 2.20 2dkxA12 GLU 54 HG3 -0.07 0.00 -0.26 -0.04 2.34 1.97 2dkxA12 LEU 55 H 0.01 0.06 -0.54 -0.55 8.37 7.35 2dkxA12 LEU 55 HA -0.01 0.00 0.54 -0.75 4.35 4.13 2dkxA12 LEU 55 HB2 0.11 0.12 0.12 -0.04 1.64 1.96 2dkxA12 LEU 55 HB3 0.06 -0.08 0.04 -0.04 1.64 1.61 2dkxA12 LEU 55 HG -0.23 0.01 0.01 -0.04 1.64 1.38 2dkxA12 LEU 55 HD13 -0.85 0.00 -0.03 -0.04 0.93 0.01 2dkxA12 LEU 55 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.61 2dkxA12 ALA 56 H 0.06 -0.01 0.18 -0.55 8.40 8.09 2dkxA12 ALA 56 HA 0.13 0.27 0.87 -0.75 4.34 4.86 2dkxA12 ALA 56 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2dkxA12 GLY 57 H 0.17 0.58 0.22 -0.55 8.43 8.85 2dkxA12 GLY 57 HA2 0.26 0.00 0.46 -0.51 4.01 4.22 2dkxA12 GLY 57 HA3 0.10 0.04 0.38 -0.51 4.01 4.02 2dkxA12 LYS 58 H 0.02 0.17 -0.08 -0.55 8.42 7.98 2dkxA12 LYS 58 HA -0.04 0.05 0.39 -0.75 4.32 3.97 2dkxA12 LYS 58 HB2 -0.01 0.04 0.01 -0.04 1.87 1.87 2dkxA12 LYS 58 HB3 -0.01 0.15 0.14 -0.04 1.79 2.03 2dkxA12 LYS 58 HG2 0.02 -0.18 0.04 -0.04 1.46 1.31 2dkxA12 LYS 58 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 2dkxA12 LYS 58 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 2dkxA12 LYS 58 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 2dkxA12 LYS 58 HE2 0.01 0.02 0.02 -0.04 2.99 3.01 2dkxA12 LYS 58 HE3 0.01 0.09 0.04 -0.04 2.99 3.09 2dkxA12 GLU 59 H 0.03 0.03 -0.25 -0.55 8.60 7.87 2dkxA12 GLU 59 HA 0.01 0.09 0.29 -0.75 4.29 3.92 2dkxA12 GLU 59 HB2 0.03 -0.12 0.19 -0.04 2.09 2.15 2dkxA12 GLU 59 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 2dkxA12 GLU 59 HG2 0.02 -0.06 0.08 -0.04 2.34 2.33 2dkxA12 GLU 59 HG3 -0.00 0.11 0.10 -0.04 2.34 2.50 2dkxA12 LEU 60 H 0.10 0.54 -0.07 -0.55 8.37 8.39 2dkxA12 LEU 60 HA 0.15 -0.04 0.28 -0.75 4.35 3.98 2dkxA12 LEU 60 HB2 0.21 0.21 0.11 -0.04 1.64 2.13 2dkxA12 LEU 60 HB3 0.30 -0.02 -0.11 -0.04 1.64 1.78 2dkxA12 LEU 60 HG 0.58 -0.06 -0.05 -0.04 1.64 2.08 2dkxA12 LEU 60 HD13 0.33 -0.01 -0.11 -0.04 0.93 1.09 2dkxA12 LEU 60 HD23 0.51 -0.02 -0.13 -0.04 0.89 1.21 2dkxA12 CYS 61 H 0.02 0.50 -0.24 -0.55 8.50 8.24 2dkxA12 CYS 61 HA 0.03 -0.02 0.39 -0.75 4.58 4.23 2dkxA12 CYS 61 HB2 -0.19 -0.15 0.02 -0.04 2.97 2.60 2dkxA12 CYS 61 HB3 -0.09 0.13 0.07 -0.04 2.97 3.03 2dkxA12 ALA 62 H 0.05 0.43 -0.30 -0.55 8.40 8.03 2dkxA12 ALA 62 HA 0.04 0.02 0.62 -0.75 4.34 4.27 2dkxA12 ALA 62 HB3 0.01 -0.08 0.06 -0.04 1.41 1.37 2dkxA12 MET 63 H 0.15 0.38 -0.32 -0.55 8.47 8.13 2dkxA12 MET 63 HA 0.04 0.02 0.53 -0.75 4.52 4.37 2dkxA12 MET 63 HB2 0.15 0.24 0.06 -0.04 2.15 2.55 2dkxA12 MET 63 HB3 -0.07 -0.22 0.06 -0.04 2.03 1.76 2dkxA12 MET 63 HG2 -0.08 -0.01 -0.11 -0.04 2.63 2.38 2dkxA12 MET 63 HG3 -0.09 0.04 -0.44 -0.04 2.56 2.03 2dkxA12 MET 63 HE3 -1.22 -0.01 -0.13 -0.04 2.10 0.70 2dkxA12 SER 64 H 0.10 0.07 0.16 -0.55 8.46 8.25 2dkxA12 SER 64 HA 0.10 0.33 0.94 -0.75 4.49 5.11 2dkxA12 SER 64 HB2 0.01 -0.18 0.05 -0.04 3.95 3.79 2dkxA12 SER 64 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 2dkxA12 GLU 65 H -0.80 0.29 0.13 -0.55 8.60 7.68 2dkxA12 GLU 65 HA -0.30 0.06 0.31 -0.75 4.29 3.61 2dkxA12 GLU 65 HB2 -0.88 0.10 0.16 -0.04 2.09 1.43 2dkxA12 GLU 65 HB3 -0.20 -0.04 0.10 -0.04 1.99 1.81 2dkxA12 GLU 65 HG2 -0.01 -0.03 -0.10 -0.04 2.34 2.17 2dkxA12 GLU 65 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2dkxA12 GLU 66 H -0.07 0.13 -0.20 -0.55 8.60 7.91 2dkxA12 GLU 66 HA 0.03 0.08 0.37 -0.75 4.29 4.01 2dkxA12 GLU 66 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 2dkxA12 GLU 66 HB3 0.00 0.03 -0.03 -0.04 1.99 1.96 2dkxA12 GLU 66 HG2 0.00 0.04 -0.02 -0.04 2.34 2.32 2dkxA12 GLU 66 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 2dkxA12 GLN 67 H 0.05 0.16 -0.26 -0.55 8.47 7.87 2dkxA12 GLN 67 HA -0.02 0.05 0.40 -0.75 4.36 4.05 2dkxA12 GLN 67 HB2 0.03 0.08 0.20 -0.04 2.15 2.43 2dkxA12 GLN 67 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 2dkxA12 GLN 67 HG2 0.02 -0.06 0.14 -0.04 2.40 2.46 2dkxA12 GLN 67 HG3 -0.01 0.05 0.12 -0.04 2.39 2.51 2dkxA12 GLN 67 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 2dkxA12 GLN 67 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.60 2dkxA12 PHE 68 H 0.36 0.51 -0.21 -0.55 8.34 8.44 2dkxA12 PHE 68 HA 0.19 0.06 0.41 -0.75 4.62 4.52 2dkxA12 PHE 68 HB2 0.15 0.19 0.03 -0.04 3.15 3.47 2dkxA12 PHE 68 HB3 0.24 -0.07 0.04 -0.04 3.06 3.23 2dkxA12 PHE 68 HD2 0.30 0.02 -0.19 -0.04 7.28 7.37 2dkxA12 PHE 68 HE2 0.39 0.10 -0.18 -0.04 7.38 7.65 2dkxA12 PHE 68 HZ 0.22 0.01 -0.12 -0.04 7.32 7.39 2dkxA12 ARG 69 H 0.17 0.38 -0.38 -0.55 8.46 8.07 2dkxA12 ARG 69 HA 0.13 0.29 0.53 -0.75 4.34 4.53 2dkxA12 ARG 69 HB2 0.06 0.15 0.14 -0.04 1.90 2.21 2dkxA12 ARG 69 HB3 0.06 0.01 0.02 -0.04 1.80 1.85 2dkxA12 ARG 69 HG2 0.09 -0.09 0.07 -0.04 1.67 1.70 2dkxA12 ARG 69 HG3 0.10 0.13 -0.03 -0.04 1.67 1.84 2dkxA12 ARG 69 HD2 0.05 -0.07 -0.04 -0.04 3.22 3.12 2dkxA12 ARG 69 HD3 0.04 0.01 -0.01 -0.04 3.22 3.23 2dkxA12 GLN 70 H 0.04 0.36 -0.19 -0.55 8.47 8.14 2dkxA12 GLN 70 HA 0.01 0.04 0.37 -0.75 4.36 4.03 2dkxA12 GLN 70 HB2 -0.04 0.17 0.14 -0.04 2.15 2.38 2dkxA12 GLN 70 HB3 -0.03 -0.03 0.05 -0.04 2.02 1.97 2dkxA12 GLN 70 HG2 0.01 0.15 0.02 -0.04 2.40 2.53 2dkxA12 GLN 70 HG3 -0.01 -0.08 -0.02 -0.04 2.39 2.24 2dkxA12 GLN 70 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 2dkxA12 GLN 70 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2dkxA12 ARG 71 H 0.02 0.12 -0.52 -0.55 8.46 7.53 2dkxA12 ARG 71 HA -0.02 0.18 0.82 -0.75 4.34 4.57 2dkxA12 ARG 71 HB2 -0.07 -0.06 -0.04 -0.04 1.90 1.69 2dkxA12 ARG 71 HB3 -0.20 0.02 0.02 -0.04 1.80 1.60 2dkxA12 ARG 71 HG2 -0.16 0.21 0.09 -0.04 1.67 1.77 2dkxA12 ARG 71 HG3 0.09 0.10 0.06 -0.04 1.67 1.89 2dkxA12 ARG 71 HD2 -1.07 -0.09 -0.06 -0.04 3.22 1.95 2dkxA12 ARG 71 HD3 -1.93 -0.01 -0.12 -0.04 3.22 1.12 2dkxA12 SER 72 H 0.14 0.23 -0.19 -0.55 8.46 8.09 2dkxA12 SER 72 HA 0.10 0.22 0.86 -0.75 4.49 4.91 2dkxA12 SER 72 HB2 0.27 0.06 -0.09 -0.04 3.95 4.15 2dkxA12 SER 72 HB3 0.22 -0.04 0.28 -0.04 3.93 4.35 2dkxA12 PRO 73 HA 0.05 0.16 0.45 -0.51 4.44 4.58 2dkxA12 PRO 73 HB2 0.02 0.03 -0.03 -0.04 2.28 2.27 2dkxA12 PRO 73 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 2dkxA12 PRO 73 HG2 0.03 -0.09 0.12 -0.04 2.03 2.05 2dkxA12 PRO 73 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 2dkxA12 PRO 73 HD2 0.05 0.08 0.17 -0.04 3.68 3.94 2dkxA12 PRO 73 HD3 0.04 0.27 -0.16 -0.04 3.65 3.77 2dkxA12 LEU 74 H 0.03 0.15 -0.01 -0.55 8.37 7.99 2dkxA12 LEU 74 HA 0.02 0.12 0.41 -0.75 4.35 4.14 2dkxA12 LEU 74 HB2 0.00 -0.01 -0.01 -0.04 1.64 1.59 2dkxA12 LEU 74 HB3 0.00 0.07 0.13 -0.04 1.64 1.80 2dkxA12 LEU 74 HG 0.02 -0.05 0.09 -0.04 1.64 1.66 2dkxA12 LEU 74 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2dkxA12 LEU 74 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2dkxA12 GLY 75 H 0.04 -0.04 -0.83 -0.55 8.43 7.05 2dkxA12 GLY 75 HA2 0.00 0.24 0.86 -0.51 4.01 4.61 2dkxA12 GLY 75 HA3 -0.00 -0.06 0.22 -0.51 4.01 3.66 2dkxA12 GLY 76 H 0.12 0.06 0.07 -0.55 8.43 8.13 2dkxA12 GLY 76 HA2 0.32 0.10 0.10 -0.51 4.01 4.02 2dkxA12 GLY 76 HA3 0.16 0.13 0.18 -0.51 4.01 3.97 2dkxA12 ASP 77 H 0.09 0.33 0.30 -0.55 8.40 8.58 2dkxA12 ASP 77 HA 0.09 -0.05 0.33 -0.75 4.63 4.25 2dkxA12 ASP 77 HB2 0.05 0.18 0.19 -0.04 2.71 3.09 2dkxA12 ASP 77 HB3 0.06 0.01 -0.05 -0.04 2.70 2.68 2dkxA12 VAL 78 H 0.02 0.42 -0.39 -0.55 8.24 7.73 2dkxA12 VAL 78 HA -0.05 0.03 0.29 -0.75 4.13 3.64 2dkxA12 VAL 78 HB -0.06 0.12 0.03 -0.04 2.12 2.17 2dkxA12 VAL 78 HG13 -0.10 0.01 -0.31 -0.04 0.97 0.53 2dkxA12 VAL 78 HG23 -0.55 0.01 -0.18 -0.04 0.95 0.19 2dkxA12 LEU 79 H -0.03 0.27 -0.47 -0.55 8.37 7.59 2dkxA12 LEU 79 HA -0.10 0.04 0.35 -0.75 4.35 3.90 2dkxA12 LEU 79 HB2 0.13 0.10 0.12 -0.04 1.64 1.95 2dkxA12 LEU 79 HB3 0.31 -0.00 -0.06 -0.04 1.64 1.84 2dkxA12 LEU 79 HG -0.06 -0.07 -0.04 -0.04 1.64 1.43 2dkxA12 LEU 79 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2dkxA12 LEU 79 HD23 -0.45 0.00 -0.08 -0.04 0.89 0.33 2dkxA12 HIS 80 H -0.27 0.39 -0.04 -0.55 8.41 7.94 2dkxA12 HIS 80 HA -0.60 0.05 0.28 -0.75 4.63 3.60 2dkxA12 HIS 80 HB2 -0.44 -0.03 -0.01 -0.04 3.26 2.75 2dkxA12 HIS 80 HB3 -0.12 0.06 0.05 -0.04 3.20 3.16 2dkxA12 HIS 80 HD2 0.04 0.17 -0.12 -0.04 6.97 7.01 2dkxA12 HIS 80 HE1 0.02 0.04 0.04 -0.04 7.75 7.81 2dkxA12 ALA 81 H -0.00 0.53 -0.72 -0.55 8.40 7.66 2dkxA12 ALA 81 HA -0.03 0.05 0.61 -0.75 4.34 4.22 2dkxA12 ALA 81 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2dkxA12 HIS 82 H 0.10 0.78 0.23 -0.55 8.41 8.98 2dkxA12 HIS 82 HA 0.20 -0.01 0.37 -0.75 4.63 4.44 2dkxA12 HIS 82 HB2 -0.21 0.08 0.18 -0.04 3.26 3.27 2dkxA12 HIS 82 HB3 0.05 0.01 0.02 -0.04 3.20 3.24 2dkxA12 HIS 82 HD2 0.81 -0.01 0.06 -0.04 6.97 7.78 2dkxA12 HIS 82 HE1 0.29 0.02 0.00 -0.04 7.75 8.02 2dkxA12 LEU 83 H 0.25 0.31 -0.91 -0.55 8.37 7.47 2dkxA12 LEU 83 HA 0.19 0.05 0.61 -0.75 4.35 4.44 2dkxA12 LEU 83 HB2 0.15 0.02 -0.06 -0.04 1.64 1.71 2dkxA12 LEU 83 HB3 -0.10 0.07 -0.01 -0.04 1.64 1.55 2dkxA12 LEU 83 HG -0.21 -0.02 -0.25 -0.04 1.64 1.12 2dkxA12 LEU 83 HD13 -0.96 -0.05 0.01 -0.04 0.93 -0.11 2dkxA12 LEU 83 HD23 -0.07 0.01 -0.28 -0.04 0.89 0.51 2dkxA12 ASP 84 H -0.06 0.43 -0.08 -0.55 8.40 8.14 2dkxA12 ASP 84 HA -0.09 -0.01 0.37 -0.75 4.63 4.15 2dkxA12 ASP 84 HB2 -0.20 0.19 0.30 -0.04 2.71 2.95 2dkxA12 ASP 84 HB3 -0.03 0.03 0.14 -0.04 2.70 2.80 2dkxA12 ILE 85 H 0.13 0.29 -0.45 -0.55 8.25 7.67 2dkxA12 ILE 85 HA 0.02 0.02 0.34 -0.75 4.18 3.81 2dkxA12 ILE 85 HB 0.25 0.13 0.01 -0.04 1.89 2.24 2dkxA12 ILE 85 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 2dkxA12 ILE 85 HG13 0.02 -0.03 0.01 -0.04 1.21 1.16 2dkxA12 ILE 85 HG23 -0.08 -0.03 -0.00 -0.04 0.93 0.77 2dkxA12 ILE 85 HD13 0.05 0.08 -0.03 -0.04 0.88 0.94 2dkxA12 TRP 86 H 0.54 0.41 -0.24 -0.55 7.97 8.13 2dkxA12 TRP 86 HA -0.04 0.03 0.55 -0.75 4.62 4.41 2dkxA12 TRP 86 HB2 -0.27 0.03 0.29 -0.04 3.23 3.24 2dkxA12 TRP 86 HB3 -0.30 0.04 0.11 -0.04 3.23 3.04 2dkxA12 TRP 86 HD1 0.25 0.12 0.20 -0.04 7.22 7.75 2dkxA12 TRP 86 HE1 0.75 0.01 0.05 -0.04 10.20 10.96 2dkxA12 TRP 86 HE3 0.04 0.20 -0.07 -0.04 7.59 7.72 2dkxA12 TRP 86 HZ2 0.55 -0.00 -0.00 -0.04 7.44 7.94 2dkxA12 TRP 86 HZ3 0.45 0.01 -0.26 -0.04 7.13 7.28 2dkxA12 TRP 86 HH2 0.25 0.00 -0.24 -0.04 7.19 7.16 2dkxA12 LYS 87 H 0.01 0.41 0.09 -0.55 8.42 8.38 2dkxA12 LYS 87 HA -0.12 -0.08 0.37 -0.75 4.32 3.74 2dkxA12 LYS 87 HB2 -0.07 0.07 -0.03 -0.04 1.87 1.80 2dkxA12 LYS 87 HB3 -0.15 -0.06 0.09 -0.04 1.79 1.63 2dkxA12 LYS 87 HG2 -0.10 0.06 -0.23 -0.04 1.46 1.15 2dkxA12 LYS 87 HG3 -0.04 0.14 0.12 -0.04 1.46 1.63 2dkxA12 LYS 87 HD2 -0.15 -0.04 -0.08 -0.04 1.69 1.38 2dkxA12 LYS 87 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 2dkxA12 LYS 87 HE2 -0.04 0.04 0.07 -0.04 2.99 3.02 2dkxA12 LYS 87 HE3 -0.10 -0.14 0.01 -0.04 2.99 2.72 2dkxA12 SER 88 H -0.01 0.61 -0.38 -0.55 8.46 8.14 2dkxA12 SER 88 HA -0.03 0.03 0.40 -0.75 4.49 4.14 2dkxA12 SER 88 HB2 -0.02 0.05 0.10 -0.04 3.95 4.04 2dkxA12 SER 88 HB3 -0.02 0.04 0.07 -0.04 3.93 3.99 2dkxA12 ALA 89 H -0.04 0.44 -0.16 -0.55 8.40 8.10 2dkxA12 ALA 89 HA -0.05 0.05 0.43 -0.75 4.34 4.01 2dkxA12 ALA 89 HB3 -0.10 0.02 0.09 -0.04 1.41 1.37 2dkxA12 ALA 90 H -0.05 0.53 -0.27 -0.55 8.40 8.06 2dkxA12 ALA 90 HA -0.06 0.02 0.52 -0.75 4.34 4.07 2dkxA12 ALA 90 HB3 -0.09 -0.03 0.02 -0.04 1.41 1.27 2dkxA12 SER 91 H -0.05 0.37 -0.42 -0.55 8.46 7.82 2dkxA12 SER 91 HA -0.04 0.01 0.59 -0.75 4.49 4.30 2dkxA12 SER 91 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 2dkxA12 SER 91 HB3 -0.03 0.16 0.19 -0.04 3.93 4.21 2dkxA12 GLY 92 H -0.04 0.11 -1.02 -0.55 8.43 6.94 2dkxA12 GLY 92 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 2dkxA12 GLY 92 HA3 -0.02 0.08 0.45 -0.51 4.01 4.01 2dkxA12 PRO 93 HA -0.03 0.06 0.42 -0.51 4.44 4.38 2dkxA12 PRO 93 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 2dkxA12 PRO 93 HB3 -0.03 0.00 0.11 -0.04 2.02 2.07 2dkxA12 PRO 93 HG2 -0.02 0.05 -0.00 -0.04 2.03 2.02 2dkxA12 PRO 93 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2dkxA12 PRO 93 HD2 -0.02 0.10 0.18 -0.04 3.68 3.89 2dkxA12 PRO 93 HD3 -0.03 0.11 0.15 -0.04 3.65 3.85 2dkxA12 SER 94 H -0.02 0.08 0.12 -0.55 8.46 8.10 2dkxA12 SER 94 HA -0.01 0.02 0.29 -0.75 4.49 4.03 2dkxA12 SER 94 HB2 -0.01 0.03 -0.31 -0.04 3.95 3.62 2dkxA12 SER 94 HB3 -0.01 -0.00 0.22 -0.04 3.93 4.10 2dkxA12 SER 95 H -0.02 0.06 -0.34 -0.55 8.46 7.61 2dkxA12 SER 95 HA -0.01 0.10 0.80 -0.75 4.49 4.63 2dkxA12 SER 95 HB2 -0.02 0.41 -0.08 -0.04 3.95 4.22 2dkxA12 SER 95 HB3 -0.02 -0.09 0.17 -0.04 3.93 3.95 2dkxA12 GLY 96 H -0.01 0.23 -0.05 -0.55 8.43 8.06 2dkxA12 GLY 96 HA2 -0.00 0.03 0.16 -0.51 4.01 3.69 2dkxA12 GLY 96 HA3 -0.00 0.15 0.34 -0.51 4.01 3.98