============================================================================= 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 -8.569 1.212 -18.312 -99.200 -91.000 TRP6 27 1.020 -10.901 1.186 -17.959 -99.200 -91.000 TRP 35 1.040 -13.836 -1.491 -17.661 -99.200 -91.000 TRP6 35 1.020 -15.506 -0.105 -18.589 -99.200 -91.000 TRP 38 1.040 -13.775 -7.843 -16.745 -99.200 -91.000 TRP6 38 1.020 -13.471 -10.166 -16.464 -99.200 -91.000 HIS 41 0.900 -17.518 -14.033 -21.727 -99.200 -91.000 TYR 43 0.840 -22.519 -6.839 -15.896 -99.200 -91.000 PHE 52 1.000 -18.030 3.301 -25.203 -99.200 -91.000 PHE 68 1.000 -19.354 5.568 -20.332 -99.200 -91.000 HIS 80 0.900 -21.752 6.682 -15.525 -99.200 -91.000 HIS 82 0.900 -18.271 -4.493 -14.288 -99.200 -91.000 TRP 86 1.040 -13.061 -1.243 -13.224 -99.200 -91.000 TRP6 86 1.020 -11.101 -2.308 -13.991 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkxA4 GLY 1 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.62 2dkxA4 GLY 1 HA3 -0.01 -0.10 0.22 -0.51 4.01 3.61 2dkxA4 SER 2 H -0.01 0.11 0.01 -0.55 8.46 8.03 2dkxA4 SER 2 HA -0.01 0.25 0.86 -0.75 4.49 4.84 2dkxA4 SER 2 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.95 2dkxA4 SER 2 HB3 -0.00 -0.01 0.23 -0.04 3.93 4.10 2dkxA4 SER 3 H -0.01 0.29 -0.20 -0.55 8.46 8.00 2dkxA4 SER 3 HA -0.01 0.07 0.69 -0.75 4.49 4.49 2dkxA4 SER 3 HB2 -0.01 0.08 -0.08 -0.04 3.95 3.91 2dkxA4 SER 3 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 2dkxA4 GLY 4 H -0.01 0.09 0.07 -0.55 8.43 8.04 2dkxA4 GLY 4 HA2 -0.01 0.01 0.35 -0.51 4.01 3.84 2dkxA4 GLY 4 HA3 -0.01 0.16 0.58 -0.51 4.01 4.23 2dkxA4 SER 5 H -0.02 0.14 0.16 -0.55 8.46 8.20 2dkxA4 SER 5 HA -0.01 0.19 0.82 -0.75 4.49 4.74 2dkxA4 SER 5 HB2 -0.01 0.02 0.02 -0.04 3.95 3.94 2dkxA4 SER 5 HB3 -0.02 0.00 0.09 -0.04 3.93 3.96 2dkxA4 SER 6 H -0.01 0.21 0.09 -0.55 8.46 8.20 2dkxA4 SER 6 HA -0.02 0.05 0.59 -0.75 4.49 4.36 2dkxA4 SER 6 HB2 -0.01 0.02 0.21 -0.04 3.95 4.13 2dkxA4 SER 6 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 2dkxA4 GLY 7 H -0.04 0.28 0.20 -0.55 8.43 8.32 2dkxA4 GLY 7 HA2 -0.04 0.28 0.97 -0.51 4.01 4.71 2dkxA4 GLY 7 HA3 -0.05 0.10 0.31 -0.51 4.01 3.87 2dkxA4 LEU 8 H -0.08 0.26 0.21 -0.55 8.37 8.22 2dkxA4 LEU 8 HA -0.20 0.13 0.47 -0.75 4.35 4.00 2dkxA4 LEU 8 HB2 -0.18 -0.00 0.16 -0.04 1.64 1.58 2dkxA4 LEU 8 HB3 -0.12 0.13 0.20 -0.04 1.64 1.80 2dkxA4 LEU 8 HG -0.07 -0.08 0.05 -0.04 1.64 1.49 2dkxA4 LEU 8 HD13 -0.09 -0.00 -0.23 -0.04 0.93 0.56 2dkxA4 LEU 8 HD23 -0.07 0.04 0.06 -0.04 0.89 0.89 2dkxA4 LYS 9 H -0.07 0.01 -0.65 -0.55 8.42 7.16 2dkxA4 LYS 9 HA -0.06 0.06 0.30 -0.75 4.32 3.87 2dkxA4 LYS 9 HB2 -0.03 0.08 -0.13 -0.04 1.87 1.75 2dkxA4 LYS 9 HB3 -0.03 0.06 0.01 -0.04 1.79 1.79 2dkxA4 LYS 9 HG2 -0.04 -0.22 0.04 -0.04 1.46 1.21 2dkxA4 LYS 9 HG3 -0.02 0.09 -0.00 -0.04 1.46 1.48 2dkxA4 LYS 9 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.53 2dkxA4 LYS 9 HD3 -0.03 0.08 -0.00 -0.04 1.68 1.68 2dkxA4 LYS 9 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2dkxA4 LYS 9 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2dkxA4 ASP 10 H -0.07 0.34 -0.51 -0.55 8.40 7.61 2dkxA4 ASP 10 HA -0.00 0.13 0.63 -0.75 4.63 4.64 2dkxA4 ASP 10 HB2 -0.02 0.10 0.04 -0.04 2.71 2.79 2dkxA4 ASP 10 HB3 0.08 0.01 0.01 -0.04 2.70 2.75 2dkxA4 ILE 11 H -0.21 0.21 -0.15 -0.55 8.25 7.55 2dkxA4 ILE 11 HA -0.60 0.08 0.42 -0.75 4.18 3.32 2dkxA4 ILE 11 HB -0.40 0.09 0.26 -0.04 1.89 1.79 2dkxA4 ILE 11 HG12 -1.24 0.02 -0.02 -0.04 1.49 0.20 2dkxA4 ILE 11 HG13 -0.41 -0.04 0.07 -0.04 1.21 0.78 2dkxA4 ILE 11 HG23 -1.30 0.01 -0.11 -0.04 0.93 -0.51 2dkxA4 ILE 11 HD13 -0.39 0.03 -0.03 -0.04 0.88 0.44 2dkxA4 GLU 12 H -0.18 0.48 -0.05 -0.55 8.60 8.29 2dkxA4 GLU 12 HA -0.09 0.03 0.33 -0.75 4.29 3.81 2dkxA4 GLU 12 HB2 -0.05 0.02 -0.06 -0.04 2.09 1.96 2dkxA4 GLU 12 HB3 -0.07 -0.00 0.07 -0.04 1.99 1.94 2dkxA4 GLU 12 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 2dkxA4 GLU 12 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2dkxA4 THR 13 H -0.07 0.25 -0.49 -0.55 8.28 7.42 2dkxA4 THR 13 HA -0.05 0.02 0.39 -0.75 4.39 4.00 2dkxA4 THR 13 HB 0.02 0.21 0.06 -0.04 4.32 4.57 2dkxA4 THR 13 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 2dkxA4 ALA 14 H -0.09 0.48 -0.54 -0.55 8.40 7.71 2dkxA4 ALA 14 HA -0.65 0.09 0.69 -0.75 4.34 3.71 2dkxA4 ALA 14 HB3 0.20 0.02 0.09 -0.04 1.41 1.68 2dkxA4 CYS 15 H -0.02 0.41 -0.23 -0.55 8.50 8.11 2dkxA4 CYS 15 HA 0.18 0.08 0.63 -0.75 4.58 4.72 2dkxA4 CYS 15 HB2 0.06 0.06 0.01 -0.04 2.97 3.06 2dkxA4 CYS 15 HB3 0.18 0.21 -0.09 -0.04 2.97 3.24 2dkxA4 LYS 16 H -0.07 0.25 -0.26 -0.55 8.42 7.79 2dkxA4 LYS 16 HA -0.02 0.13 0.53 -0.75 4.32 4.21 2dkxA4 LYS 16 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 2dkxA4 LYS 16 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 2dkxA4 LYS 16 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 2dkxA4 LYS 16 HG3 -0.07 -0.00 0.23 -0.04 1.46 1.58 2dkxA4 LYS 16 HD2 -0.03 0.02 0.06 -0.04 1.69 1.69 2dkxA4 LYS 16 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2dkxA4 LYS 16 HE2 -0.02 -0.01 -0.13 -0.04 2.99 2.79 2dkxA4 LYS 16 HE3 -0.03 -0.10 -0.47 -0.04 2.99 2.35 2dkxA4 LEU 17 H -0.14 0.25 -0.02 -0.55 8.37 7.91 2dkxA4 LEU 17 HA -0.06 0.07 0.34 -0.75 4.35 3.95 2dkxA4 LEU 17 HB2 -0.08 0.01 0.06 -0.04 1.64 1.59 2dkxA4 LEU 17 HB3 -0.13 0.01 0.11 -0.04 1.64 1.60 2dkxA4 LEU 17 HG -0.25 0.06 -0.29 -0.04 1.64 1.12 2dkxA4 LEU 17 HD13 -0.24 -0.00 -0.03 -0.04 0.93 0.61 2dkxA4 LEU 17 HD23 -0.65 0.01 0.03 -0.04 0.89 0.24 2dkxA4 LEU 18 H -0.11 -0.01 -0.79 -0.55 8.37 6.92 2dkxA4 LEU 18 HA -0.05 0.14 0.61 -0.75 4.35 4.30 2dkxA4 LEU 18 HB2 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2dkxA4 LEU 18 HB3 -0.06 -0.09 -0.04 -0.04 1.64 1.41 2dkxA4 LEU 18 HG -0.27 -0.01 -0.07 -0.04 1.64 1.25 2dkxA4 LEU 18 HD13 -0.12 -0.04 -0.22 -0.04 0.93 0.50 2dkxA4 LEU 18 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 2dkxA4 ASN 19 H -0.01 0.09 -0.52 -0.55 8.53 7.54 2dkxA4 ASN 19 HA 0.02 0.07 0.42 -0.75 4.76 4.52 2dkxA4 ASN 19 HB2 -0.00 0.04 -0.09 -0.04 2.88 2.78 2dkxA4 ASN 19 HB3 0.00 0.16 -0.03 -0.04 2.79 2.89 2dkxA4 ASN 19 HD21 0.01 0.02 0.07 -0.04 7.03 7.09 2dkxA4 ASN 19 HD22 0.02 -0.07 0.07 -0.04 7.74 7.71 2dkxA4 ILE 20 H 0.09 0.20 -0.07 -0.55 8.25 7.92 2dkxA4 ILE 20 HA 0.12 0.21 0.86 -0.75 4.18 4.61 2dkxA4 ILE 20 HB 0.30 -0.16 0.08 -0.04 1.89 2.07 2dkxA4 ILE 20 HG12 0.17 -0.04 -0.10 -0.04 1.49 1.48 2dkxA4 ILE 20 HG13 0.47 0.04 -0.42 -0.04 1.21 1.26 2dkxA4 ILE 20 HG23 -0.02 0.03 -0.19 -0.04 0.93 0.71 2dkxA4 ILE 20 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2dkxA4 THR 21 H 0.30 0.10 0.08 -0.55 8.28 8.22 2dkxA4 THR 21 HA 0.13 0.15 0.67 -0.75 4.39 4.58 2dkxA4 THR 21 HB 0.11 0.08 0.05 -0.04 4.32 4.52 2dkxA4 THR 21 HG23 0.12 -0.00 -0.01 -0.04 1.22 1.29 2dkxA4 ALA 22 H 0.09 0.19 0.11 -0.55 8.40 8.25 2dkxA4 ALA 22 HA 0.21 0.08 0.19 -0.75 4.34 4.07 2dkxA4 ALA 22 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 2dkxA4 ASP 23 H 0.03 -0.07 -0.85 -0.55 8.40 6.96 2dkxA4 ASP 23 HA -0.13 0.24 0.68 -0.75 4.63 4.67 2dkxA4 ASP 23 HB2 -0.06 0.05 -0.02 -0.04 2.71 2.64 2dkxA4 ASP 23 HB3 -0.10 -0.06 0.02 -0.04 2.70 2.51 2dkxA4 PRO 24 HA -3.74 0.12 0.40 -0.51 4.44 0.72 2dkxA4 PRO 24 HB2 -1.15 0.07 -0.04 -0.04 2.28 1.11 2dkxA4 PRO 24 HB3 -2.00 0.08 0.06 -0.04 2.02 0.12 2dkxA4 PRO 24 HG2 -0.41 0.03 0.05 -0.04 2.03 1.66 2dkxA4 PRO 24 HG3 -0.31 -0.04 -0.01 -0.04 2.03 1.62 2dkxA4 PRO 24 HD2 -0.24 0.10 0.13 -0.04 3.68 3.62 2dkxA4 PRO 24 HD3 -0.12 0.37 0.06 -0.04 3.65 3.93 2dkxA4 MET 25 H -0.41 0.21 -0.18 -0.55 8.47 7.54 2dkxA4 MET 25 HA -0.18 0.17 -0.18 -0.75 4.52 3.58 2dkxA4 MET 25 HB2 -0.16 0.01 -0.03 -0.04 2.15 1.93 2dkxA4 MET 25 HB3 -0.09 0.02 -0.03 -0.04 2.03 1.89 2dkxA4 MET 25 HG2 -0.10 0.05 -0.02 -0.04 2.63 2.53 2dkxA4 MET 25 HG3 -0.14 -0.00 -0.03 -0.04 2.56 2.35 2dkxA4 MET 25 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.02 2dkxA4 ASP 26 H -0.32 0.16 -0.95 -0.55 8.40 6.74 2dkxA4 ASP 26 HA -0.02 0.20 0.74 -0.75 4.63 4.79 2dkxA4 ASP 26 HB2 -0.08 0.10 -0.02 -0.04 2.71 2.67 2dkxA4 ASP 26 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2dkxA4 TRP 27 H -0.16 0.20 -0.23 -0.55 7.97 7.24 2dkxA4 TRP 27 HA -0.00 0.01 0.38 -0.75 4.62 4.26 2dkxA4 TRP 27 HB2 -0.06 0.09 0.23 -0.04 3.23 3.44 2dkxA4 TRP 27 HB3 -0.02 -0.21 -0.10 -0.04 3.23 2.85 2dkxA4 TRP 27 HD1 0.01 -0.09 -0.01 -0.04 7.22 7.09 2dkxA4 TRP 27 HE1 0.04 0.15 -0.18 -0.04 10.20 10.16 2dkxA4 TRP 27 HE3 -0.26 -0.03 -0.02 -0.04 7.59 7.25 2dkxA4 TRP 27 HZ2 -1.88 0.06 -0.10 -0.04 7.44 5.49 2dkxA4 TRP 27 HZ3 -1.55 -0.01 -0.07 -0.04 7.13 5.47 2dkxA4 TRP 27 HH2 -3.97 0.04 -0.03 -0.04 7.19 3.20 2dkxA4 SER 28 H 0.19 0.28 0.32 -0.55 8.46 8.70 2dkxA4 SER 28 HA 0.10 0.13 0.33 -0.75 4.49 4.29 2dkxA4 SER 28 HB2 0.08 0.06 0.15 -0.04 3.95 4.19 2dkxA4 SER 28 HB3 0.08 0.20 -0.14 -0.04 3.93 4.03 2dkxA4 PRO 29 HA 0.05 0.14 0.44 -0.51 4.44 4.56 2dkxA4 PRO 29 HB2 0.03 0.10 0.02 -0.04 2.28 2.39 2dkxA4 PRO 29 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 2dkxA4 PRO 29 HG2 0.02 -0.08 0.16 -0.04 2.03 2.10 2dkxA4 PRO 29 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 2dkxA4 PRO 29 HD2 0.03 0.13 0.36 -0.04 3.68 4.16 2dkxA4 PRO 29 HD3 0.03 0.15 0.25 -0.04 3.65 4.05 2dkxA4 SER 30 H 0.03 0.26 0.01 -0.55 8.46 8.21 2dkxA4 SER 30 HA 0.04 0.34 0.91 -0.75 4.49 5.03 2dkxA4 SER 30 HB2 0.01 -0.01 0.20 -0.04 3.95 4.11 2dkxA4 SER 30 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 2dkxA4 ASN 31 H 0.05 0.09 -0.48 -0.55 8.53 7.65 2dkxA4 ASN 31 HA -0.07 0.17 0.29 -0.75 4.76 4.39 2dkxA4 ASN 31 HB2 0.18 -0.20 0.02 -0.04 2.88 2.84 2dkxA4 ASN 31 HB3 -0.05 0.06 0.02 -0.04 2.79 2.78 2dkxA4 ASN 31 HD21 0.24 -0.14 0.11 -0.04 7.03 7.20 2dkxA4 ASN 31 HD22 0.11 0.18 0.14 -0.04 7.74 8.13 2dkxA4 VAL 32 H -0.01 0.13 -0.58 -0.55 8.24 7.23 2dkxA4 VAL 32 HA -0.70 0.06 0.26 -0.75 4.13 3.00 2dkxA4 VAL 32 HB 0.07 0.12 -0.06 -0.04 2.12 2.21 2dkxA4 VAL 32 HG13 0.17 -0.01 -0.27 -0.04 0.97 0.81 2dkxA4 VAL 32 HG23 0.33 -0.00 -0.28 -0.04 0.95 0.95 2dkxA4 GLN 33 H -0.05 0.31 -0.22 -0.55 8.47 7.96 2dkxA4 GLN 33 HA -0.06 -0.06 0.31 -0.75 4.36 3.79 2dkxA4 GLN 33 HB2 -0.05 0.11 0.01 -0.04 2.15 2.18 2dkxA4 GLN 33 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 2dkxA4 GLN 33 HG2 -0.01 0.19 0.14 -0.04 2.40 2.68 2dkxA4 GLN 33 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2dkxA4 GLN 33 HE21 0.03 -0.02 0.00 -0.04 6.97 6.94 2dkxA4 GLN 33 HE22 0.08 0.21 -0.12 -0.04 7.69 7.83 2dkxA4 LYS 34 H -0.17 0.30 -0.57 -0.55 8.42 7.42 2dkxA4 LYS 34 HA -0.09 0.03 0.40 -0.75 4.32 3.90 2dkxA4 LYS 34 HB2 -0.24 0.20 0.12 -0.04 1.87 1.91 2dkxA4 LYS 34 HB3 -0.11 -0.01 0.02 -0.04 1.79 1.66 2dkxA4 LYS 34 HG2 -0.07 -0.07 -0.00 -0.04 1.46 1.28 2dkxA4 LYS 34 HG3 -0.10 -0.05 0.05 -0.04 1.46 1.32 2dkxA4 LYS 34 HD2 -0.03 -0.06 -0.00 -0.04 1.69 1.55 2dkxA4 LYS 34 HD3 -0.05 0.07 -0.00 -0.04 1.68 1.66 2dkxA4 LYS 34 HE2 -0.03 0.29 0.11 -0.04 2.99 3.32 2dkxA4 LYS 34 HE3 -0.04 -0.10 0.05 -0.04 2.99 2.85 2dkxA4 TRP 35 H -0.41 0.45 -0.06 -0.55 7.97 7.40 2dkxA4 TRP 35 HA -0.34 0.09 0.47 -0.75 4.62 4.09 2dkxA4 TRP 35 HB2 -1.70 0.00 0.03 -0.04 3.23 1.53 2dkxA4 TRP 35 HB3 -1.57 0.07 0.10 -0.04 3.23 1.79 2dkxA4 TRP 35 HD1 -1.25 0.03 0.01 -0.04 7.22 5.96 2dkxA4 TRP 35 HE1 -0.42 0.14 -0.05 -0.04 10.20 9.83 2dkxA4 TRP 35 HE3 -0.37 0.04 -0.24 -0.04 7.59 6.99 2dkxA4 TRP 35 HZ2 0.01 0.01 -0.48 -0.04 7.44 6.94 2dkxA4 TRP 35 HZ3 -0.01 -0.05 -0.16 -0.04 7.13 6.86 2dkxA4 TRP 35 HH2 -0.11 0.02 -0.18 -0.04 7.19 6.88 2dkxA4 LEU 36 H -0.21 0.40 -0.44 -0.55 8.37 7.58 2dkxA4 LEU 36 HA -0.71 0.07 0.52 -0.75 4.35 3.48 2dkxA4 LEU 36 HB2 -0.16 0.14 0.18 -0.04 1.64 1.76 2dkxA4 LEU 36 HB3 -0.25 -0.10 -0.04 -0.04 1.64 1.21 2dkxA4 LEU 36 HG -0.01 0.11 -0.25 -0.04 1.64 1.45 2dkxA4 LEU 36 HD13 -0.12 -0.04 -0.24 -0.04 0.93 0.49 2dkxA4 LEU 36 HD23 -0.40 -0.00 -0.11 -0.04 0.89 0.33 2dkxA4 LEU 37 H -0.14 0.65 0.12 -0.55 8.37 8.46 2dkxA4 LEU 37 HA -0.09 -0.00 0.30 -0.75 4.35 3.80 2dkxA4 LEU 37 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 2dkxA4 LEU 37 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 2dkxA4 LEU 37 HG -0.04 0.13 0.15 -0.04 1.64 1.83 2dkxA4 LEU 37 HD13 0.05 0.02 -0.25 -0.04 0.93 0.72 2dkxA4 LEU 37 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.73 2dkxA4 TRP 38 H -0.04 0.12 -1.04 -0.55 7.97 6.46 2dkxA4 TRP 38 HA -0.11 0.10 0.45 -0.75 4.62 4.31 2dkxA4 TRP 38 HB2 -0.10 0.13 0.08 -0.04 3.23 3.30 2dkxA4 TRP 38 HB3 -0.33 0.06 0.10 -0.04 3.23 3.03 2dkxA4 TRP 38 HD1 0.03 0.02 0.03 -0.04 7.22 7.25 2dkxA4 TRP 38 HE1 0.41 -0.01 -0.03 -0.04 10.20 10.52 2dkxA4 TRP 38 HE3 -0.04 0.02 0.02 -0.04 7.59 7.54 2dkxA4 TRP 38 HZ2 0.15 -0.00 -0.05 -0.04 7.44 7.49 2dkxA4 TRP 38 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.06 2dkxA4 TRP 38 HH2 0.06 -0.01 -0.02 -0.04 7.19 7.17 2dkxA4 THR 39 H -0.48 0.42 0.05 -0.55 8.28 7.72 2dkxA4 THR 39 HA -0.82 0.07 0.44 -0.75 4.39 3.33 2dkxA4 THR 39 HB -0.92 0.04 0.06 -0.04 4.32 3.46 2dkxA4 THR 39 HG23 -1.15 -0.03 0.01 -0.04 1.22 0.01 2dkxA4 GLU 40 H -0.37 0.64 -0.34 -0.55 8.60 7.99 2dkxA4 GLU 40 HA -0.21 -0.04 0.38 -0.75 4.29 3.67 2dkxA4 GLU 40 HB2 -0.24 -0.04 -0.07 -0.04 2.09 1.70 2dkxA4 GLU 40 HB3 -0.15 0.02 -0.08 -0.04 1.99 1.75 2dkxA4 GLU 40 HG2 -0.10 0.06 0.02 -0.04 2.34 2.28 2dkxA4 GLU 40 HG3 -0.12 -0.02 -0.24 -0.04 2.34 1.92 2dkxA4 HIS 41 H -0.15 0.42 -0.56 -0.55 8.41 7.57 2dkxA4 HIS 41 HA -0.12 0.12 0.75 -0.75 4.63 4.62 2dkxA4 HIS 41 HB2 -0.09 0.01 0.10 -0.04 3.26 3.24 2dkxA4 HIS 41 HB3 -0.18 0.19 0.15 -0.04 3.20 3.32 2dkxA4 HIS 41 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.91 2dkxA4 HIS 41 HE1 -0.04 -0.03 0.03 -0.04 7.75 7.66 2dkxA4 GLN 42 H -0.22 0.20 -0.34 -0.55 8.47 7.57 2dkxA4 GLN 42 HA -0.23 0.18 0.82 -0.75 4.36 4.37 2dkxA4 GLN 42 HB2 -0.18 0.03 0.11 -0.04 2.15 2.06 2dkxA4 GLN 42 HB3 -0.30 -0.03 0.10 -0.04 2.02 1.75 2dkxA4 GLN 42 HG2 -0.52 0.02 -0.11 -0.04 2.40 1.74 2dkxA4 GLN 42 HG3 -1.08 0.22 -0.02 -0.04 2.39 1.46 2dkxA4 GLN 42 HE21 -0.61 -0.02 -0.04 -0.04 6.97 6.26 2dkxA4 GLN 42 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2dkxA4 TYR 43 H -0.01 0.18 -0.09 -0.55 8.29 7.81 2dkxA4 TYR 43 HA -0.13 0.21 0.85 -0.75 4.56 4.74 2dkxA4 TYR 43 HB2 -0.19 0.02 0.00 -0.04 3.06 2.85 2dkxA4 TYR 43 HB3 -0.11 -0.01 0.08 -0.04 2.98 2.91 2dkxA4 TYR 43 HD2 -0.19 0.03 -0.05 -0.04 7.15 6.90 2dkxA4 TYR 43 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 2dkxA4 ARG 44 H -0.12 0.02 -0.31 -0.55 8.46 7.50 2dkxA4 ARG 44 HA -0.12 0.09 0.32 -0.75 4.34 3.88 2dkxA4 ARG 44 HB2 -0.06 0.18 0.04 -0.04 1.90 2.02 2dkxA4 ARG 44 HB3 -0.08 -0.05 0.14 -0.04 1.80 1.77 2dkxA4 ARG 44 HG2 -0.11 -0.04 -0.08 -0.04 1.67 1.40 2dkxA4 ARG 44 HG3 -0.18 0.05 -0.12 -0.04 1.67 1.38 2dkxA4 ARG 44 HD2 -0.15 -0.16 -0.69 -0.04 3.22 2.18 2dkxA4 ARG 44 HD3 -0.10 0.05 -0.31 -0.04 3.22 2.83 2dkxA4 LEU 45 H -0.08 0.28 0.05 -0.55 8.37 8.07 2dkxA4 LEU 45 HA -0.04 0.19 0.63 -0.75 4.35 4.38 2dkxA4 LEU 45 HB2 -0.13 -0.02 -0.04 -0.04 1.64 1.41 2dkxA4 LEU 45 HB3 -0.08 -0.08 -0.01 -0.04 1.64 1.43 2dkxA4 LEU 45 HG -0.09 -0.05 -0.07 -0.04 1.64 1.38 2dkxA4 LEU 45 HD13 -0.30 -0.03 -0.21 -0.04 0.93 0.34 2dkxA4 LEU 45 HD23 -0.02 0.09 -0.22 -0.04 0.89 0.69 2dkxA4 PRO 46 HA -0.03 0.14 0.38 -0.51 4.44 4.42 2dkxA4 PRO 46 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 2dkxA4 PRO 46 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 2dkxA4 PRO 46 HG2 0.00 -0.05 -0.07 -0.04 2.03 1.87 2dkxA4 PRO 46 HG3 0.01 -0.02 0.03 -0.04 2.03 2.00 2dkxA4 PRO 46 HD2 -0.03 -0.00 0.05 -0.04 3.68 3.66 2dkxA4 PRO 46 HD3 -0.02 0.26 0.11 -0.04 3.65 3.96 2dkxA4 PRO 47 HA -0.03 0.03 0.45 -0.51 4.44 4.38 2dkxA4 PRO 47 HB2 0.01 -0.06 0.10 -0.04 2.28 2.28 2dkxA4 PRO 47 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 2dkxA4 PRO 47 HG2 0.01 0.03 0.17 -0.04 2.03 2.19 2dkxA4 PRO 47 HG3 -0.00 0.08 0.11 -0.04 2.03 2.17 2dkxA4 PRO 47 HD2 -0.00 0.10 0.19 -0.04 3.68 3.92 2dkxA4 PRO 47 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 2dkxA4 MET 48 H -0.05 0.26 0.24 -0.55 8.47 8.38 2dkxA4 MET 48 HA 0.13 0.24 0.71 -0.75 4.52 4.84 2dkxA4 MET 48 HB2 -0.24 -0.00 -0.02 -0.04 2.15 1.85 2dkxA4 MET 48 HB3 0.04 0.00 0.01 -0.04 2.03 2.03 2dkxA4 MET 48 HG2 0.06 -0.03 -0.08 -0.04 2.63 2.53 2dkxA4 MET 48 HG3 -0.04 0.25 -0.17 -0.04 2.56 2.55 2dkxA4 MET 48 HE3 -0.08 -0.03 -0.05 -0.04 2.10 1.90 2dkxA4 GLY 49 H -0.02 0.11 0.01 -0.55 8.43 7.99 2dkxA4 GLY 49 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 2dkxA4 GLY 49 HA3 0.02 0.11 0.26 -0.51 4.01 3.89 2dkxA4 LYS 50 H 0.06 0.11 -0.56 -0.55 8.42 7.47 2dkxA4 LYS 50 HA 0.04 0.09 0.42 -0.75 4.32 4.12 2dkxA4 LYS 50 HB2 0.03 -0.01 0.03 -0.04 1.87 1.88 2dkxA4 LYS 50 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 2dkxA4 LYS 50 HG2 0.02 -0.01 0.06 -0.04 1.46 1.49 2dkxA4 LYS 50 HG3 0.02 0.01 -0.00 -0.04 1.46 1.44 2dkxA4 LYS 50 HD2 0.03 0.03 -0.15 -0.04 1.69 1.56 2dkxA4 LYS 50 HD3 0.02 0.00 -0.52 -0.04 1.68 1.14 2dkxA4 LYS 50 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2dkxA4 LYS 50 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2dkxA4 ALA 51 H 0.15 0.25 -0.18 -0.55 8.40 8.07 2dkxA4 ALA 51 HA 0.00 0.11 0.59 -0.75 4.34 4.29 2dkxA4 ALA 51 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 2dkxA4 PHE 52 H 0.38 0.59 -0.14 -0.55 8.34 8.63 2dkxA4 PHE 52 HA -0.00 0.15 0.75 -0.75 4.62 4.76 2dkxA4 PHE 52 HB2 0.05 -0.02 -0.14 -0.04 3.15 2.99 2dkxA4 PHE 52 HB3 0.07 -0.03 0.03 -0.04 3.06 3.08 2dkxA4 PHE 52 HD2 0.06 0.08 -0.09 -0.04 7.28 7.29 2dkxA4 PHE 52 HE2 -0.10 0.00 -0.10 -0.04 7.38 7.14 2dkxA4 PHE 52 HZ 0.16 0.03 0.02 -0.04 7.32 7.50 2dkxA4 GLN 53 H 0.10 0.17 -0.54 -0.55 8.47 7.66 2dkxA4 GLN 53 HA 0.07 -0.02 0.42 -0.75 4.36 4.08 2dkxA4 GLN 53 HB2 0.03 -0.08 0.08 -0.04 2.15 2.14 2dkxA4 GLN 53 HB3 0.05 0.08 0.24 -0.04 2.02 2.35 2dkxA4 GLN 53 HG2 0.02 0.11 0.04 -0.04 2.40 2.53 2dkxA4 GLN 53 HG3 0.02 -0.00 -0.28 -0.04 2.39 2.09 2dkxA4 GLN 53 HE21 0.02 0.14 0.21 -0.04 6.97 7.30 2dkxA4 GLN 53 HE22 0.01 -0.08 0.05 -0.04 7.69 7.63 2dkxA4 GLU 54 H 0.01 0.13 -0.37 -0.55 8.60 7.82 2dkxA4 GLU 54 HA 0.02 0.14 0.61 -0.75 4.29 4.30 2dkxA4 GLU 54 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2dkxA4 GLU 54 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 2dkxA4 GLU 54 HG2 -0.05 0.07 -0.02 -0.04 2.34 2.30 2dkxA4 GLU 54 HG3 -0.05 0.02 -0.27 -0.04 2.34 1.99 2dkxA4 LEU 55 H 0.04 0.12 -0.55 -0.55 8.37 7.44 2dkxA4 LEU 55 HA 0.01 0.04 0.60 -0.75 4.35 4.25 2dkxA4 LEU 55 HB2 0.16 0.09 0.14 -0.04 1.64 2.00 2dkxA4 LEU 55 HB3 0.13 -0.06 0.02 -0.04 1.64 1.69 2dkxA4 LEU 55 HG -0.18 0.03 -0.01 -0.04 1.64 1.43 2dkxA4 LEU 55 HD13 -0.66 -0.02 -0.06 -0.04 0.93 0.16 2dkxA4 LEU 55 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 2dkxA4 ALA 56 H 0.07 0.01 0.19 -0.55 8.40 8.12 2dkxA4 ALA 56 HA 0.13 0.27 0.89 -0.75 4.34 4.88 2dkxA4 ALA 56 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 2dkxA4 GLY 57 H 0.18 0.67 0.21 -0.55 8.43 8.94 2dkxA4 GLY 57 HA2 0.29 0.00 0.43 -0.51 4.01 4.23 2dkxA4 GLY 57 HA3 0.11 0.03 0.32 -0.51 4.01 3.96 2dkxA4 LYS 58 H 0.03 0.18 -0.12 -0.55 8.42 7.96 2dkxA4 LYS 58 HA -0.03 0.04 0.39 -0.75 4.32 3.96 2dkxA4 LYS 58 HB2 -0.00 0.03 -0.01 -0.04 1.87 1.85 2dkxA4 LYS 58 HB3 -0.01 0.15 0.13 -0.04 1.79 2.02 2dkxA4 LYS 58 HG2 0.03 -0.17 0.02 -0.04 1.46 1.31 2dkxA4 LYS 58 HG3 0.02 0.03 -0.03 -0.04 1.46 1.43 2dkxA4 LYS 58 HD2 0.02 0.01 0.01 -0.04 1.69 1.68 2dkxA4 LYS 58 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 2dkxA4 LYS 58 HE2 0.02 0.11 0.04 -0.04 2.99 3.12 2dkxA4 LYS 58 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2dkxA4 GLU 59 H 0.04 0.02 -0.29 -0.55 8.60 7.83 2dkxA4 GLU 59 HA 0.02 0.09 0.29 -0.75 4.29 3.93 2dkxA4 GLU 59 HB2 0.05 -0.07 0.20 -0.04 2.09 2.24 2dkxA4 GLU 59 HB3 -0.01 0.07 0.01 -0.04 1.99 2.01 2dkxA4 GLU 59 HG2 0.02 -0.05 0.07 -0.04 2.34 2.34 2dkxA4 GLU 59 HG3 0.02 -0.00 0.14 -0.04 2.34 2.45 2dkxA4 LEU 60 H 0.13 0.54 -0.06 -0.55 8.37 8.43 2dkxA4 LEU 60 HA 0.23 -0.04 0.27 -0.75 4.35 4.05 2dkxA4 LEU 60 HB2 0.21 0.20 0.09 -0.04 1.64 2.11 2dkxA4 LEU 60 HB3 0.30 -0.02 -0.12 -0.04 1.64 1.76 2dkxA4 LEU 60 HG 0.63 -0.05 -0.06 -0.04 1.64 2.11 2dkxA4 LEU 60 HD13 0.34 -0.04 -0.14 -0.04 0.93 1.05 2dkxA4 LEU 60 HD23 0.36 -0.02 -0.14 -0.04 0.89 1.05 2dkxA4 CYS 61 H 0.04 0.47 -0.26 -0.55 8.50 8.21 2dkxA4 CYS 61 HA 0.05 -0.01 0.38 -0.75 4.58 4.25 2dkxA4 CYS 61 HB2 -0.05 0.09 -0.00 -0.04 2.97 2.97 2dkxA4 CYS 61 HB3 -0.08 -0.05 0.06 -0.04 2.97 2.86 2dkxA4 ALA 62 H 0.06 0.41 -0.32 -0.55 8.40 8.00 2dkxA4 ALA 62 HA 0.04 0.02 0.62 -0.75 4.34 4.27 2dkxA4 ALA 62 HB3 0.02 -0.06 0.06 -0.04 1.41 1.39 2dkxA4 MET 63 H 0.16 0.38 -0.37 -0.55 8.47 8.09 2dkxA4 MET 63 HA 0.03 0.05 0.57 -0.75 4.52 4.42 2dkxA4 MET 63 HB2 0.13 0.23 0.04 -0.04 2.15 2.51 2dkxA4 MET 63 HB3 -0.12 -0.25 0.09 -0.04 2.03 1.71 2dkxA4 MET 63 HG2 -0.08 -0.01 -0.14 -0.04 2.63 2.36 2dkxA4 MET 63 HG3 -0.07 0.04 -0.46 -0.04 2.56 2.03 2dkxA4 MET 63 HE3 -1.15 -0.01 -0.14 -0.04 2.10 0.76 2dkxA4 SER 64 H 0.08 0.09 0.14 -0.55 8.46 8.22 2dkxA4 SER 64 HA 0.05 0.31 0.90 -0.75 4.49 4.99 2dkxA4 SER 64 HB2 0.00 -0.15 0.04 -0.04 3.95 3.80 2dkxA4 SER 64 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2dkxA4 GLU 65 H -0.79 0.29 0.12 -0.55 8.60 7.67 2dkxA4 GLU 65 HA -0.37 0.06 0.31 -0.75 4.29 3.53 2dkxA4 GLU 65 HB2 -0.53 0.10 0.16 -0.04 2.09 1.77 2dkxA4 GLU 65 HB3 -0.13 -0.05 0.10 -0.04 1.99 1.88 2dkxA4 GLU 65 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.20 2dkxA4 GLU 65 HG3 0.13 0.02 0.01 -0.04 2.34 2.45 2dkxA4 GLU 66 H -0.06 0.14 -0.15 -0.55 8.60 7.99 2dkxA4 GLU 66 HA 0.03 0.08 0.34 -0.75 4.29 3.98 2dkxA4 GLU 66 HB2 -0.00 0.01 0.09 -0.04 2.09 2.14 2dkxA4 GLU 66 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 2dkxA4 GLU 66 HG2 0.01 0.03 -0.09 -0.04 2.34 2.25 2dkxA4 GLU 66 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2dkxA4 GLN 67 H 0.03 0.14 -0.33 -0.55 8.47 7.77 2dkxA4 GLN 67 HA -0.03 0.06 0.42 -0.75 4.36 4.05 2dkxA4 GLN 67 HB2 -0.04 0.04 0.17 -0.04 2.15 2.28 2dkxA4 GLN 67 HB3 -0.12 0.04 0.07 -0.04 2.02 1.97 2dkxA4 GLN 67 HG2 -0.01 -0.09 0.08 -0.04 2.40 2.34 2dkxA4 GLN 67 HG3 -0.01 -0.08 0.13 -0.04 2.39 2.39 2dkxA4 GLN 67 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 2dkxA4 GLN 67 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.65 2dkxA4 PHE 68 H 0.30 0.56 -0.16 -0.55 8.34 8.48 2dkxA4 PHE 68 HA 0.22 0.05 0.43 -0.75 4.62 4.56 2dkxA4 PHE 68 HB2 0.14 0.19 0.06 -0.04 3.15 3.50 2dkxA4 PHE 68 HB3 0.24 -0.08 0.01 -0.04 3.06 3.18 2dkxA4 PHE 68 HD2 0.28 0.01 -0.23 -0.04 7.28 7.30 2dkxA4 PHE 68 HE2 0.37 0.10 -0.18 -0.04 7.38 7.62 2dkxA4 PHE 68 HZ 0.22 -0.02 -0.10 -0.04 7.32 7.38 2dkxA4 ARG 69 H 0.16 0.42 -0.36 -0.55 8.46 8.13 2dkxA4 ARG 69 HA 0.13 0.28 0.62 -0.75 4.34 4.61 2dkxA4 ARG 69 HB2 0.06 0.13 0.06 -0.04 1.90 2.11 2dkxA4 ARG 69 HB3 0.06 0.04 0.06 -0.04 1.80 1.92 2dkxA4 ARG 69 HG2 0.11 -0.28 0.03 -0.04 1.67 1.49 2dkxA4 ARG 69 HG3 0.10 0.19 -0.11 -0.04 1.67 1.81 2dkxA4 ARG 69 HD2 0.05 0.09 0.02 -0.04 3.22 3.35 2dkxA4 ARG 69 HD3 0.06 -0.06 -0.01 -0.04 3.22 3.16 2dkxA4 GLN 70 H 0.04 0.30 -0.25 -0.55 8.47 8.02 2dkxA4 GLN 70 HA 0.01 0.06 0.40 -0.75 4.36 4.07 2dkxA4 GLN 70 HB2 -0.04 0.18 0.16 -0.04 2.15 2.41 2dkxA4 GLN 70 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 2dkxA4 GLN 70 HG2 0.01 0.18 0.01 -0.04 2.40 2.55 2dkxA4 GLN 70 HG3 -0.02 -0.08 -0.02 -0.04 2.39 2.22 2dkxA4 GLN 70 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.84 2dkxA4 GLN 70 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2dkxA4 ARG 71 H 0.02 0.13 -0.42 -0.55 8.46 7.63 2dkxA4 ARG 71 HA -0.01 0.20 0.82 -0.75 4.34 4.59 2dkxA4 ARG 71 HB2 -0.05 -0.07 -0.02 -0.04 1.90 1.72 2dkxA4 ARG 71 HB3 -0.18 0.03 0.01 -0.04 1.80 1.62 2dkxA4 ARG 71 HG2 -0.17 0.18 0.08 -0.04 1.67 1.72 2dkxA4 ARG 71 HG3 0.09 0.06 0.02 -0.04 1.67 1.80 2dkxA4 ARG 71 HD2 -1.31 -0.06 -0.08 -0.04 3.22 1.73 2dkxA4 ARG 71 HD3 -1.70 -0.05 -0.17 -0.04 3.22 1.25 2dkxA4 SER 72 H 0.13 0.15 -0.26 -0.55 8.46 7.93 2dkxA4 SER 72 HA 0.10 0.23 0.88 -0.75 4.49 4.94 2dkxA4 SER 72 HB2 0.25 0.06 -0.06 -0.04 3.95 4.16 2dkxA4 SER 72 HB3 0.23 0.10 0.31 -0.04 3.93 4.53 2dkxA4 PRO 73 HA 0.05 0.17 0.44 -0.51 4.44 4.59 2dkxA4 PRO 73 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 2dkxA4 PRO 73 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 2dkxA4 PRO 73 HG2 0.03 -0.09 0.12 -0.04 2.03 2.04 2dkxA4 PRO 73 HG3 0.02 0.10 0.03 -0.04 2.03 2.14 2dkxA4 PRO 73 HD2 0.05 0.08 0.16 -0.04 3.68 3.93 2dkxA4 PRO 73 HD3 0.04 0.27 -0.21 -0.04 3.65 3.71 2dkxA4 LEU 74 H 0.03 0.14 -0.01 -0.55 8.37 7.99 2dkxA4 LEU 74 HA 0.02 0.12 0.41 -0.75 4.35 4.14 2dkxA4 LEU 74 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.59 2dkxA4 LEU 74 HB3 0.00 0.08 0.12 -0.04 1.64 1.80 2dkxA4 LEU 74 HG 0.02 -0.04 0.09 -0.04 1.64 1.66 2dkxA4 LEU 74 HD13 0.00 0.02 0.04 -0.04 0.93 0.94 2dkxA4 LEU 74 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2dkxA4 GLY 75 H 0.04 -0.06 -0.76 -0.55 8.43 7.10 2dkxA4 GLY 75 HA2 -0.00 0.26 0.87 -0.51 4.01 4.62 2dkxA4 GLY 75 HA3 -0.00 -0.06 0.23 -0.51 4.01 3.67 2dkxA4 GLY 76 H 0.11 0.05 0.09 -0.55 8.43 8.13 2dkxA4 GLY 76 HA2 0.29 0.16 0.14 -0.51 4.01 4.08 2dkxA4 GLY 76 HA3 0.15 0.13 0.24 -0.51 4.01 4.03 2dkxA4 ASP 77 H 0.09 0.31 0.28 -0.55 8.40 8.53 2dkxA4 ASP 77 HA 0.10 -0.06 0.31 -0.75 4.63 4.23 2dkxA4 ASP 77 HB2 0.06 -0.01 0.12 -0.04 2.71 2.85 2dkxA4 ASP 77 HB3 0.05 0.14 0.13 -0.04 2.70 2.98 2dkxA4 VAL 78 H 0.01 0.47 -0.52 -0.55 8.24 7.65 2dkxA4 VAL 78 HA -0.09 0.05 0.31 -0.75 4.13 3.65 2dkxA4 VAL 78 HB -0.08 0.13 0.03 -0.04 2.12 2.16 2dkxA4 VAL 78 HG13 -0.11 -0.01 -0.29 -0.04 0.97 0.52 2dkxA4 VAL 78 HG23 -0.54 0.00 -0.09 -0.04 0.95 0.29 2dkxA4 LEU 79 H -0.02 0.27 -0.39 -0.55 8.37 7.69 2dkxA4 LEU 79 HA -0.11 0.06 0.35 -0.75 4.35 3.90 2dkxA4 LEU 79 HB2 0.22 0.07 0.13 -0.04 1.64 2.02 2dkxA4 LEU 79 HB3 0.29 -0.01 -0.06 -0.04 1.64 1.82 2dkxA4 LEU 79 HG -0.06 -0.07 -0.03 -0.04 1.64 1.44 2dkxA4 LEU 79 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2dkxA4 LEU 79 HD23 -0.43 0.01 -0.08 -0.04 0.89 0.35 2dkxA4 HIS 80 H -0.16 0.39 -0.08 -0.55 8.41 8.01 2dkxA4 HIS 80 HA -0.78 0.05 0.25 -0.75 4.63 3.40 2dkxA4 HIS 80 HB2 -0.57 -0.02 -0.02 -0.04 3.26 2.61 2dkxA4 HIS 80 HB3 -0.13 0.06 0.00 -0.04 3.20 3.10 2dkxA4 HIS 80 HD2 -0.00 0.14 -0.18 -0.04 6.97 6.89 2dkxA4 HIS 80 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 2dkxA4 ALA 81 H -0.00 0.41 -0.75 -0.55 8.40 7.51 2dkxA4 ALA 81 HA -0.04 0.04 0.58 -0.75 4.34 4.16 2dkxA4 ALA 81 HB3 0.03 0.03 0.08 -0.04 1.41 1.51 2dkxA4 HIS 82 H 0.10 0.81 0.19 -0.55 8.41 8.96 2dkxA4 HIS 82 HA 0.19 -0.00 0.37 -0.75 4.63 4.43 2dkxA4 HIS 82 HB2 -0.23 0.11 0.19 -0.04 3.26 3.30 2dkxA4 HIS 82 HB3 0.06 0.00 0.03 -0.04 3.20 3.25 2dkxA4 HIS 82 HD2 0.71 -0.01 0.04 -0.04 6.97 7.66 2dkxA4 HIS 82 HE1 0.30 0.02 -0.00 -0.04 7.75 8.02 2dkxA4 LEU 83 H 0.23 0.24 -1.04 -0.55 8.37 7.25 2dkxA4 LEU 83 HA 0.15 0.06 0.64 -0.75 4.35 4.45 2dkxA4 LEU 83 HB2 -0.16 0.01 -0.09 -0.04 1.64 1.36 2dkxA4 LEU 83 HB3 -0.16 0.10 -0.02 -0.04 1.64 1.52 2dkxA4 LEU 83 HG -0.24 -0.00 -0.30 -0.04 1.64 1.06 2dkxA4 LEU 83 HD13 -0.84 -0.05 -0.00 -0.04 0.93 -0.00 2dkxA4 LEU 83 HD23 -0.12 0.00 -0.28 -0.04 0.89 0.46 2dkxA4 ASP 84 H -0.09 0.45 -0.03 -0.55 8.40 8.18 2dkxA4 ASP 84 HA -0.11 -0.00 0.37 -0.75 4.63 4.13 2dkxA4 ASP 84 HB2 -0.20 0.15 0.28 -0.04 2.71 2.90 2dkxA4 ASP 84 HB3 -0.04 0.04 0.13 -0.04 2.70 2.79 2dkxA4 ILE 85 H 0.11 0.28 -0.48 -0.55 8.25 7.62 2dkxA4 ILE 85 HA 0.01 0.04 0.33 -0.75 4.18 3.80 2dkxA4 ILE 85 HB 0.21 0.11 -0.00 -0.04 1.89 2.17 2dkxA4 ILE 85 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 2dkxA4 ILE 85 HG13 0.01 -0.03 -0.02 -0.04 1.21 1.14 2dkxA4 ILE 85 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 2dkxA4 ILE 85 HD13 0.04 0.04 -0.06 -0.04 0.88 0.85 2dkxA4 TRP 86 H 0.54 0.31 -0.20 -0.55 7.97 8.08 2dkxA4 TRP 86 HA -0.04 0.03 0.49 -0.75 4.62 4.34 2dkxA4 TRP 86 HB2 -0.26 0.05 0.27 -0.04 3.23 3.24 2dkxA4 TRP 86 HB3 -0.29 0.02 0.08 -0.04 3.23 3.00 2dkxA4 TRP 86 HD1 0.24 0.13 0.19 -0.04 7.22 7.75 2dkxA4 TRP 86 HE1 0.70 0.01 0.04 -0.04 10.20 10.92 2dkxA4 TRP 86 HE3 0.04 0.11 -0.15 -0.04 7.59 7.55 2dkxA4 TRP 86 HZ2 0.49 0.00 -0.01 -0.04 7.44 7.88 2dkxA4 TRP 86 HZ3 0.39 0.02 -0.28 -0.04 7.13 7.22 2dkxA4 TRP 86 HH2 0.20 0.03 -0.36 -0.04 7.19 7.02 2dkxA4 LYS 87 H 0.01 0.46 0.07 -0.55 8.42 8.40 2dkxA4 LYS 87 HA -0.13 -0.09 0.38 -0.75 4.32 3.73 2dkxA4 LYS 87 HB2 -0.08 0.07 -0.04 -0.04 1.87 1.78 2dkxA4 LYS 87 HB3 -0.16 -0.08 0.08 -0.04 1.79 1.59 2dkxA4 LYS 87 HG2 -0.13 0.05 -0.22 -0.04 1.46 1.12 2dkxA4 LYS 87 HG3 -0.06 0.15 0.11 -0.04 1.46 1.63 2dkxA4 LYS 87 HD2 -0.18 -0.03 -0.12 -0.04 1.69 1.32 2dkxA4 LYS 87 HD3 -0.08 0.03 0.00 -0.04 1.68 1.60 2dkxA4 LYS 87 HE2 -0.05 0.01 0.03 -0.04 2.99 2.94 2dkxA4 LYS 87 HE3 -0.10 -0.13 -0.00 -0.04 2.99 2.72 2dkxA4 SER 88 H -0.02 0.59 -0.37 -0.55 8.46 8.11 2dkxA4 SER 88 HA -0.03 0.10 0.41 -0.75 4.49 4.22 2dkxA4 SER 88 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 2dkxA4 SER 88 HB3 -0.02 0.05 0.12 -0.04 3.93 4.03 2dkxA4 ALA 89 H -0.04 0.47 -0.17 -0.55 8.40 8.11 2dkxA4 ALA 89 HA -0.05 0.09 0.54 -0.75 4.34 4.17 2dkxA4 ALA 89 HB3 -0.11 0.01 0.16 -0.04 1.41 1.43 2dkxA4 ALA 90 H -0.06 0.43 -0.31 -0.55 8.40 7.91 2dkxA4 ALA 90 HA -0.06 0.04 0.62 -0.75 4.34 4.19 2dkxA4 ALA 90 HB3 -0.10 -0.01 0.03 -0.04 1.41 1.30 2dkxA4 SER 91 H -0.05 0.42 -0.29 -0.55 8.46 8.00 2dkxA4 SER 91 HA -0.04 0.02 0.55 -0.75 4.49 4.26 2dkxA4 SER 91 HB2 -0.04 0.01 0.11 -0.04 3.95 3.98 2dkxA4 SER 91 HB3 -0.03 0.31 0.16 -0.04 3.93 4.33 2dkxA4 GLY 92 H -0.04 0.20 -1.13 -0.55 8.43 6.91 2dkxA4 GLY 92 HA2 -0.03 0.03 0.30 -0.51 4.01 3.81 2dkxA4 GLY 92 HA3 -0.02 0.05 0.74 -0.51 4.01 4.26 2dkxA4 PRO 93 HA -0.03 0.16 0.48 -0.51 4.44 4.54 2dkxA4 PRO 93 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 2dkxA4 PRO 93 HB3 -0.03 0.05 0.13 -0.04 2.02 2.14 2dkxA4 PRO 93 HG2 -0.02 -0.07 0.16 -0.04 2.03 2.05 2dkxA4 PRO 93 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 2dkxA4 PRO 93 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 2dkxA4 PRO 93 HD3 -0.03 0.18 0.18 -0.04 3.65 3.95 2dkxA4 SER 94 H -0.02 -0.01 0.01 -0.55 8.46 7.89 2dkxA4 SER 94 HA -0.02 0.25 0.88 -0.75 4.49 4.85 2dkxA4 SER 94 HB2 -0.01 -0.07 0.09 -0.04 3.95 3.93 2dkxA4 SER 94 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2dkxA4 SER 95 H -0.02 -0.06 0.06 -0.55 8.46 7.89 2dkxA4 SER 95 HA -0.01 0.02 0.33 -0.75 4.49 4.07 2dkxA4 SER 95 HB2 -0.02 0.14 0.15 -0.04 3.95 4.17 2dkxA4 SER 95 HB3 -0.01 0.04 0.05 -0.04 3.93 3.97 2dkxA4 GLY 96 H -0.02 0.04 -0.50 -0.55 8.43 7.40 2dkxA4 GLY 96 HA2 -0.01 0.08 0.12 -0.51 4.01 3.68 2dkxA4 GLY 96 HA3 -0.01 0.02 0.23 -0.51 4.01 3.74