============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 9 0.840 11.352 8.982 20.520 -99.200 -91.000 TRP 15 1.040 5.815 3.607 18.420 -99.200 -91.000 TRP6 15 1.020 3.847 4.896 18.701 -99.200 -91.000 TRP 21 1.040 13.489 4.720 8.005 -99.200 -91.000 TRP6 21 1.020 11.148 4.708 7.650 -99.200 -91.000 PHE 30 1.000 13.906 17.494 2.097 -99.200 -91.000 PHE 47 1.000 6.295 8.873 14.683 -99.200 -91.000 TRP 57 1.040 2.583 11.455 10.345 -99.200 -91.000 TRP6 57 1.020 1.892 10.727 8.208 -99.200 -91.000 PHE 65 1.000 3.480 4.798 13.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2okaD1 ALA 4 HA -0.00 -0.11 0.22 -0.75 4.34 3.69 2okaD1 ALA 4 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 2okaD1 LYS 5 H -0.00 0.02 0.07 -0.55 8.42 7.95 2okaD1 LYS 5 HA -0.01 0.18 0.51 -0.75 4.32 4.24 2okaD1 LYS 5 HB2 -0.00 -0.12 0.00 -0.04 1.87 1.70 2okaD1 LYS 5 HB3 -0.01 0.11 -0.13 -0.04 1.79 1.72 2okaD1 LYS 5 HG2 -0.00 0.07 -0.04 -0.04 1.46 1.44 2okaD1 LYS 5 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.31 2okaD1 LYS 5 HD2 0.00 -0.06 -0.09 -0.04 1.69 1.50 2okaD1 LYS 5 HD3 0.01 0.09 -0.43 -0.04 1.68 1.30 2okaD1 LYS 5 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 2okaD1 LYS 5 HE3 0.00 -0.11 -0.01 -0.04 2.99 2.83 2okaD1 PRO 6 HA -0.03 0.00 0.49 -0.51 4.44 4.39 2okaD1 PRO 6 HB2 -0.07 -0.03 0.10 -0.04 2.28 2.24 2okaD1 PRO 6 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 2okaD1 PRO 6 HG2 -0.06 0.10 0.15 -0.04 2.03 2.19 2okaD1 PRO 6 HG3 -0.04 0.06 0.14 -0.04 2.03 2.15 2okaD1 PRO 6 HD2 -0.03 0.42 0.36 -0.04 3.68 4.39 2okaD1 PRO 6 HD3 -0.02 0.16 0.31 -0.04 3.65 4.05 2okaD1 GLU 7 H -0.02 0.10 0.26 -0.55 8.60 8.40 2okaD1 GLU 7 HA -0.02 0.22 1.06 -0.75 4.29 4.80 2okaD1 GLU 7 HB2 -0.01 0.09 0.05 -0.04 2.09 2.18 2okaD1 GLU 7 HB3 -0.01 -0.11 0.17 -0.04 1.99 2.00 2okaD1 GLU 7 HG2 -0.01 -0.06 -0.37 -0.04 2.34 1.86 2okaD1 GLU 7 HG3 -0.01 0.12 -0.00 -0.04 2.34 2.41 2okaD1 ILE 8 H -0.02 0.59 0.38 -0.55 8.25 8.65 2okaD1 ILE 8 HA -0.03 0.35 1.06 -0.75 4.18 4.82 2okaD1 ILE 8 HB -0.02 -0.06 0.16 -0.04 1.89 1.92 2okaD1 ILE 8 HG12 -0.05 -0.02 -0.21 -0.04 1.49 1.16 2okaD1 ILE 8 HG13 -0.05 0.00 -0.10 -0.04 1.21 1.02 2okaD1 ILE 8 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2okaD1 ILE 8 HD13 -0.07 0.02 -0.07 -0.04 0.88 0.71 2okaD1 VAL 9 H -0.02 0.53 0.34 -0.55 8.24 8.55 2okaD1 VAL 9 HA -0.00 0.21 1.07 -0.75 4.13 4.66 2okaD1 VAL 9 HB -0.01 -0.09 0.08 -0.04 2.12 2.06 2okaD1 VAL 9 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.68 2okaD1 VAL 9 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.68 2okaD1 ILE 10 H 0.01 0.84 0.29 -0.55 8.25 8.84 2okaD1 ILE 10 HA -0.09 0.26 1.05 -0.75 4.18 4.64 2okaD1 ILE 10 HB 0.02 0.00 0.20 -0.04 1.89 2.07 2okaD1 ILE 10 HG12 -0.10 0.01 -0.12 -0.04 1.49 1.25 2okaD1 ILE 10 HG13 -0.04 -0.04 -0.28 -0.04 1.21 0.81 2okaD1 ILE 10 HG23 -0.15 -0.02 -0.17 -0.04 0.93 0.55 2okaD1 ILE 10 HD13 -0.06 0.00 -0.13 -0.04 0.88 0.66 2okaD1 THR 11 H -0.07 0.71 0.26 -0.55 8.28 8.63 2okaD1 THR 11 HA 0.00 0.35 0.85 -0.75 4.39 4.84 2okaD1 THR 11 HB 0.00 -0.15 0.15 -0.04 4.32 4.28 2okaD1 THR 11 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2okaD1 TYR 12 H -0.20 0.47 0.16 -0.55 8.29 8.17 2okaD1 TYR 12 HA 0.38 0.33 0.92 -0.75 4.56 5.43 2okaD1 TYR 12 HB2 0.61 -0.02 -0.12 -0.04 3.06 3.49 2okaD1 TYR 12 HB3 0.24 0.04 -0.26 -0.04 2.98 2.96 2okaD1 TYR 12 HD2 0.16 0.09 -0.43 -0.04 7.15 6.92 2okaD1 TYR 12 HE2 0.07 -0.00 -0.22 -0.04 6.85 6.66 2okaD1 CYS 13 H 0.70 0.40 0.11 -0.55 8.50 9.15 2okaD1 CYS 13 HA -0.04 0.10 0.20 -0.75 4.58 4.08 2okaD1 CYS 13 HB2 -0.06 -0.07 -0.10 -0.04 2.97 2.70 2okaD1 CYS 13 HB3 -0.49 0.15 0.08 -0.04 2.97 2.66 2okaD1 THR 14 H -0.10 0.60 0.32 -0.55 8.28 8.55 2okaD1 THR 14 HA 0.24 0.03 0.46 -0.75 4.39 4.37 2okaD1 THR 14 HB 0.05 0.04 0.05 -0.04 4.32 4.42 2okaD1 THR 14 HG23 -0.06 0.02 0.11 -0.04 1.22 1.25 2okaD1 GLN 15 H -0.09 0.11 0.08 -0.55 8.47 8.02 2okaD1 GLN 15 HA -0.05 0.16 0.47 -0.75 4.36 4.18 2okaD1 GLN 15 HB2 -0.12 -0.11 0.10 -0.04 2.15 1.98 2okaD1 GLN 15 HB3 -0.08 0.09 0.07 -0.04 2.02 2.06 2okaD1 GLN 15 HG2 -0.05 -0.06 0.13 -0.04 2.40 2.38 2okaD1 GLN 15 HG3 -0.05 0.03 0.08 -0.04 2.39 2.41 2okaD1 GLN 15 HE21 -0.02 0.04 0.02 -0.04 6.97 6.98 2okaD1 GLN 15 HE22 -0.03 -0.00 0.04 -0.04 7.69 7.65 2okaD1 CYS 16 H -0.32 -0.03 -0.52 -0.55 8.50 7.08 2okaD1 CYS 16 HA -0.34 0.16 0.40 -0.75 4.58 4.04 2okaD1 CYS 16 HB2 -1.81 0.06 -0.07 -0.04 2.97 1.11 2okaD1 CYS 16 HB3 -1.62 0.08 0.07 -0.04 2.97 1.46 2okaD1 GLN 17 H -0.09 0.37 -0.62 -0.55 8.47 7.58 2okaD1 GLN 17 HA 0.06 0.03 0.33 -0.75 4.36 4.02 2okaD1 GLN 17 HB2 0.04 0.32 0.07 -0.04 2.15 2.53 2okaD1 GLN 17 HB3 0.07 -0.09 0.27 -0.04 2.02 2.22 2okaD1 GLN 17 HG2 -0.02 0.12 -0.17 -0.04 2.40 2.29 2okaD1 GLN 17 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.35 2okaD1 GLN 17 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 2okaD1 GLN 17 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 2okaD1 TRP 18 H 0.25 0.35 -0.07 -0.55 7.97 7.95 2okaD1 TRP 18 HA -0.03 0.21 0.78 -0.75 4.62 4.83 2okaD1 TRP 18 HB2 0.37 0.05 -0.00 -0.04 3.23 3.60 2okaD1 TRP 18 HB3 0.24 -0.03 0.08 -0.04 3.23 3.49 2okaD1 TRP 18 HD1 -0.07 0.15 -0.46 -0.04 7.22 6.80 2okaD1 TRP 18 HE1 -0.02 0.05 -0.04 -0.04 10.20 10.14 2okaD1 TRP 18 HE3 0.50 -0.06 0.02 -0.04 7.59 8.01 2okaD1 TRP 18 HZ2 0.22 0.04 -0.03 -0.04 7.44 7.63 2okaD1 TRP 18 HZ3 0.32 0.15 -0.63 -0.04 7.13 6.93 2okaD1 TRP 18 HH2 0.22 0.06 -0.02 -0.04 7.19 7.40 2okaD1 LEU 19 H 0.12 0.15 -0.26 -0.55 8.37 7.84 2okaD1 LEU 19 HA -0.90 0.09 0.30 -0.75 4.35 3.08 2okaD1 LEU 19 HB2 -0.01 0.03 0.05 -0.04 1.64 1.67 2okaD1 LEU 19 HB3 0.00 -0.01 0.05 -0.04 1.64 1.64 2okaD1 LEU 19 HG -0.06 0.01 -0.37 -0.04 1.64 1.18 2okaD1 LEU 19 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.72 2okaD1 LEU 19 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2okaD1 LEU 20 H 0.02 0.17 -0.23 -0.55 8.37 7.79 2okaD1 LEU 20 HA 0.01 0.09 0.32 -0.75 4.35 4.01 2okaD1 LEU 20 HB2 0.02 0.07 0.09 -0.04 1.64 1.78 2okaD1 LEU 20 HB3 -0.01 0.05 -0.02 -0.04 1.64 1.61 2okaD1 LEU 20 HG -0.02 0.02 -0.02 -0.04 1.64 1.59 2okaD1 LEU 20 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2okaD1 LEU 20 HD23 -0.02 0.02 0.01 -0.04 0.89 0.87 2okaD1 ARG 21 H 0.02 0.17 -0.17 -0.55 8.46 7.92 2okaD1 ARG 21 HA 0.25 0.06 0.41 -0.75 4.34 4.30 2okaD1 ARG 21 HB2 0.00 0.03 0.04 -0.04 1.90 1.93 2okaD1 ARG 21 HB3 -0.17 0.02 0.08 -0.04 1.80 1.68 2okaD1 ARG 21 HG2 -0.03 0.06 0.06 -0.04 1.67 1.72 2okaD1 ARG 21 HG3 -0.14 0.02 -0.20 -0.04 1.67 1.32 2okaD1 ARG 21 HD2 -1.51 -0.02 -0.03 -0.04 3.22 1.63 2okaD1 ARG 21 HD3 -1.36 0.01 -0.04 -0.04 3.22 1.79 2okaD1 ALA 22 H 0.08 0.41 -0.42 -0.55 8.40 7.92 2okaD1 ALA 22 HA 0.22 0.04 0.40 -0.75 4.34 4.25 2okaD1 ALA 22 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2okaD1 ALA 23 H -0.01 0.68 -0.03 -0.55 8.40 8.50 2okaD1 ALA 23 HA -0.00 0.03 0.43 -0.75 4.34 4.04 2okaD1 ALA 23 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2okaD1 TRP 24 H 0.23 0.42 -0.26 -0.55 7.97 7.81 2okaD1 TRP 24 HA -0.03 0.05 0.45 -0.75 4.62 4.33 2okaD1 TRP 24 HB2 -0.05 -0.00 0.06 -0.04 3.23 3.20 2okaD1 TRP 24 HB3 -0.05 0.06 0.17 -0.04 3.23 3.37 2okaD1 TRP 24 HD1 -0.03 0.00 0.01 -0.04 7.22 7.15 2okaD1 TRP 24 HE1 -0.04 -0.00 -0.04 -0.04 10.20 10.08 2okaD1 TRP 24 HE3 -0.10 0.05 0.06 -0.04 7.59 7.56 2okaD1 TRP 24 HZ2 -0.05 -0.06 0.01 -0.04 7.44 7.29 2okaD1 TRP 24 HZ3 -0.13 0.08 -0.02 -0.04 7.13 7.02 2okaD1 TRP 24 HH2 -0.09 -0.07 0.05 -0.04 7.19 7.05 2okaD1 LEU 25 H -0.08 0.58 -0.11 -0.55 8.37 8.21 2okaD1 LEU 25 HA -0.95 -0.01 0.38 -0.75 4.35 3.02 2okaD1 LEU 25 HB2 -0.13 0.11 0.09 -0.04 1.64 1.67 2okaD1 LEU 25 HB3 -0.29 -0.04 -0.06 -0.04 1.64 1.21 2okaD1 LEU 25 HG -0.38 0.08 0.05 -0.04 1.64 1.35 2okaD1 LEU 25 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 2okaD1 LEU 25 HD23 -0.90 0.01 -0.11 -0.04 0.89 -0.15 2okaD1 ALA 26 H -0.09 0.47 -0.31 -0.55 8.40 7.93 2okaD1 ALA 26 HA -0.07 0.01 0.35 -0.75 4.34 3.88 2okaD1 ALA 26 HB3 -0.02 0.04 0.01 -0.04 1.41 1.39 2okaD1 GLN 27 H -0.07 0.52 -0.24 -0.55 8.47 8.13 2okaD1 GLN 27 HA -0.02 0.02 0.43 -0.75 4.36 4.03 2okaD1 GLN 27 HB2 0.02 0.10 0.13 -0.04 2.15 2.36 2okaD1 GLN 27 HB3 0.01 -0.05 0.01 -0.04 2.02 1.96 2okaD1 GLN 27 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 2okaD1 GLN 27 HG3 0.02 0.32 0.13 -0.04 2.39 2.82 2okaD1 GLN 27 HE21 0.07 -0.06 -0.08 -0.04 6.97 6.86 2okaD1 GLN 27 HE22 0.08 0.11 -0.24 -0.04 7.69 7.59 2okaD1 GLU 28 H -0.27 0.54 -0.15 -0.55 8.60 8.16 2okaD1 GLU 28 HA -0.12 0.00 0.38 -0.75 4.29 3.80 2okaD1 GLU 28 HB2 -0.48 0.13 0.15 -0.04 2.09 1.85 2okaD1 GLU 28 HB3 -0.27 -0.06 -0.02 -0.04 1.99 1.59 2okaD1 GLU 28 HG2 -0.72 0.20 0.01 -0.04 2.34 1.78 2okaD1 GLU 28 HG3 -1.13 -0.10 -0.04 -0.04 2.34 1.02 2okaD1 LEU 29 H -0.13 0.54 -0.28 -0.55 8.37 7.96 2okaD1 LEU 29 HA 0.07 0.02 0.40 -0.75 4.35 4.09 2okaD1 LEU 29 HB2 -0.02 0.13 0.11 -0.04 1.64 1.82 2okaD1 LEU 29 HB3 0.10 -0.03 -0.10 -0.04 1.64 1.58 2okaD1 LEU 29 HG -0.10 0.13 -0.03 -0.04 1.64 1.60 2okaD1 LEU 29 HD13 -0.05 -0.02 -0.13 -0.04 0.93 0.69 2okaD1 LEU 29 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.78 2okaD1 LEU 30 H -0.02 0.65 -0.02 -0.55 8.37 8.44 2okaD1 LEU 30 HA 0.05 0.06 0.30 -0.75 4.35 4.00 2okaD1 LEU 30 HB2 -0.01 0.03 0.09 -0.04 1.64 1.71 2okaD1 LEU 30 HB3 0.01 -0.02 0.01 -0.04 1.64 1.60 2okaD1 LEU 30 HG 0.00 0.04 0.03 -0.04 1.64 1.68 2okaD1 LEU 30 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 2okaD1 LEU 30 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 2okaD1 SER 31 H -0.04 0.46 -0.41 -0.55 8.46 7.93 2okaD1 SER 31 HA -0.03 0.10 0.68 -0.75 4.49 4.49 2okaD1 SER 31 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.87 2okaD1 SER 31 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 2okaD1 THR 32 H -0.13 0.32 -0.19 -0.55 8.28 7.72 2okaD1 THR 32 HA -0.20 0.19 0.94 -0.75 4.39 4.56 2okaD1 THR 32 HB -0.39 -0.05 0.10 -0.04 4.32 3.93 2okaD1 THR 32 HG23 -0.18 0.13 0.03 -0.04 1.22 1.16 2okaD1 PHE 33 H -0.03 0.49 -0.10 -0.55 8.34 8.14 2okaD1 PHE 33 HA -0.02 0.17 0.83 -0.75 4.62 4.85 2okaD1 PHE 33 HB2 -0.03 0.10 -0.00 -0.04 3.15 3.18 2okaD1 PHE 33 HB3 -0.02 -0.08 0.06 -0.04 3.06 2.98 2okaD1 PHE 33 HD2 -0.03 0.02 -0.04 -0.04 7.28 7.19 2okaD1 PHE 33 HE2 -0.03 -0.03 -0.05 -0.04 7.38 7.23 2okaD1 PHE 33 HZ -0.02 0.14 -0.02 -0.04 7.32 7.37 2okaD1 ALA 34 H 0.01 0.19 -0.38 -0.55 8.40 7.67 2okaD1 ALA 34 HA 0.04 0.11 0.38 -0.75 4.34 4.12 2okaD1 ALA 34 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2okaD1 ASP 35 H 0.04 0.03 -0.30 -0.55 8.40 7.62 2okaD1 ASP 35 HA 0.03 0.19 0.65 -0.75 4.63 4.74 2okaD1 ASP 35 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.69 2okaD1 ASP 35 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2okaD1 ASP 36 H 0.10 0.11 -0.22 -0.55 8.40 7.85 2okaD1 ASP 36 HA 0.03 0.20 0.81 -0.75 4.63 4.91 2okaD1 ASP 36 HB2 0.10 -0.00 -0.01 -0.04 2.71 2.76 2okaD1 ASP 36 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2okaD1 LEU 37 H 0.05 0.34 -0.20 -0.55 8.37 8.01 2okaD1 LEU 37 HA -0.02 0.17 0.91 -0.75 4.35 4.66 2okaD1 LEU 37 HB2 0.06 0.18 -0.03 -0.04 1.64 1.82 2okaD1 LEU 37 HB3 0.02 -0.09 -0.24 -0.04 1.64 1.28 2okaD1 LEU 37 HG -0.04 -0.04 -0.13 -0.04 1.64 1.38 2okaD1 LEU 37 HD13 -0.14 0.02 -0.19 -0.04 0.93 0.58 2okaD1 LEU 37 HD23 0.06 -0.03 -0.21 -0.04 0.89 0.68 2okaD1 GLY 38 H -0.01 0.59 0.03 -0.55 8.43 8.50 2okaD1 GLY 38 HA2 0.00 0.04 0.45 -0.51 4.01 4.00 2okaD1 GLY 38 HA3 -0.01 0.07 0.18 -0.51 4.01 3.74 2okaD1 LYS 39 H -0.01 0.28 0.13 -0.55 8.42 8.28 2okaD1 LYS 39 HA 0.00 0.10 0.31 -0.75 4.32 3.98 2okaD1 LYS 39 HB2 0.00 -0.02 0.01 -0.04 1.87 1.82 2okaD1 LYS 39 HB3 0.00 0.25 0.07 -0.04 1.79 2.07 2okaD1 LYS 39 HG2 -0.00 -0.04 -0.23 -0.04 1.46 1.14 2okaD1 LYS 39 HG3 0.00 -0.06 -0.17 -0.04 1.46 1.19 2okaD1 LYS 39 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 2okaD1 LYS 39 HD3 0.00 0.06 -0.12 -0.04 1.68 1.59 2okaD1 LYS 39 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 2okaD1 LYS 39 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 2okaD1 VAL 40 H 0.00 0.23 0.12 -0.55 8.24 8.04 2okaD1 VAL 40 HA -0.01 0.20 1.05 -0.75 4.13 4.62 2okaD1 VAL 40 HB -0.00 -0.01 0.11 -0.04 2.12 2.18 2okaD1 VAL 40 HG13 -0.02 -0.02 -0.18 -0.04 0.97 0.71 2okaD1 VAL 40 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.79 2okaD1 CYS 41 H 0.00 0.80 0.36 -0.55 8.50 9.12 2okaD1 CYS 41 HA 0.02 0.20 1.04 -0.75 4.58 5.09 2okaD1 CYS 41 HB2 0.01 -0.06 0.08 -0.04 2.97 2.96 2okaD1 CYS 41 HB3 0.02 0.03 -0.05 -0.04 2.97 2.94 2okaD1 LEU 42 H 0.06 0.23 0.17 -0.55 8.37 8.29 2okaD1 LEU 42 HA 0.13 0.21 0.88 -0.75 4.35 4.81 2okaD1 LEU 42 HB2 0.11 -0.00 0.14 -0.04 1.64 1.85 2okaD1 LEU 42 HB3 0.22 -0.03 -0.01 -0.04 1.64 1.77 2okaD1 LEU 42 HG 0.03 0.00 -0.21 -0.04 1.64 1.42 2okaD1 LEU 42 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2okaD1 LEU 42 HD23 -0.00 0.02 -0.21 -0.04 0.89 0.65 2okaD1 GLU 43 H 0.16 0.85 0.27 -0.55 8.60 9.33 2okaD1 GLU 43 HA 0.03 0.24 1.00 -0.75 4.29 4.80 2okaD1 GLU 43 HB2 0.01 0.01 -0.17 -0.04 2.09 1.90 2okaD1 GLU 43 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.84 2okaD1 GLU 43 HG2 -0.05 0.01 -0.32 -0.04 2.34 1.93 2okaD1 GLU 43 HG3 -0.02 0.06 -0.05 -0.04 2.34 2.28 2okaD1 PRO 44 HA -0.97 0.03 0.57 -0.51 4.44 3.56 2okaD1 PRO 44 HB2 -0.13 0.02 0.06 -0.04 2.28 2.19 2okaD1 PRO 44 HB3 -0.11 -0.02 0.13 -0.04 2.02 1.97 2okaD1 PRO 44 HG2 -0.05 0.03 0.14 -0.04 2.03 2.11 2okaD1 PRO 44 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 2okaD1 PRO 44 HD2 0.01 0.16 0.28 -0.04 3.68 4.09 2okaD1 PRO 44 HD3 0.08 0.12 0.05 -0.04 3.65 3.86 2okaD1 GLY 45 H -0.41 0.56 0.45 -0.55 8.43 8.48 2okaD1 GLY 45 HA2 -0.09 0.20 0.77 -0.51 4.01 4.38 2okaD1 GLY 45 HA3 -0.08 0.00 0.25 -0.51 4.01 3.67 2okaD1 THR 46 H -0.02 0.31 0.15 -0.55 8.28 8.17 2okaD1 THR 46 HA -0.06 -0.02 0.87 -0.75 4.39 4.43 2okaD1 THR 46 HB -0.04 -0.09 0.18 -0.04 4.32 4.34 2okaD1 THR 46 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 2okaD1 GLY 47 H -0.05 0.14 0.17 -0.55 8.43 8.14 2okaD1 GLY 47 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 2okaD1 GLY 47 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2okaD1 GLY 48 H -0.13 -0.00 -0.04 -0.55 8.43 7.71 2okaD1 GLY 48 HA2 -0.18 -0.00 0.26 -0.51 4.01 3.57 2okaD1 GLY 48 HA3 0.14 0.09 0.32 -0.51 4.01 4.06 2okaD1 VAL 49 H 0.14 0.09 -0.57 -0.55 8.24 7.35 2okaD1 VAL 49 HA 0.26 0.09 0.56 -0.75 4.13 4.29 2okaD1 VAL 49 HB 0.10 0.14 0.05 -0.04 2.12 2.38 2okaD1 VAL 49 HG13 0.09 -0.05 -0.22 -0.04 0.97 0.75 2okaD1 VAL 49 HG23 0.11 0.01 -0.11 -0.04 0.95 0.92 2okaD1 PHE 50 H 0.33 0.10 0.07 -0.55 8.34 8.28 2okaD1 PHE 50 HA 0.34 0.34 0.61 -0.75 4.62 5.16 2okaD1 PHE 50 HB2 0.40 0.04 -0.10 -0.04 3.15 3.44 2okaD1 PHE 50 HB3 0.13 -0.10 0.21 -0.04 3.06 3.26 2okaD1 PHE 50 HD2 0.39 -0.06 -0.01 -0.04 7.28 7.56 2okaD1 PHE 50 HE2 0.03 0.00 -0.11 -0.04 7.38 7.26 2okaD1 PHE 50 HZ 0.02 0.03 -0.18 -0.04 7.32 7.15 2okaD1 ARG 51 H -0.04 0.53 0.28 -0.55 8.46 8.68 2okaD1 ARG 51 HA 0.14 0.27 1.07 -0.75 4.34 5.06 2okaD1 ARG 51 HB2 0.07 -0.12 0.02 -0.04 1.90 1.83 2okaD1 ARG 51 HB3 0.03 -0.02 0.10 -0.04 1.80 1.87 2okaD1 ARG 51 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.53 2okaD1 ARG 51 HG3 0.05 0.29 0.28 -0.04 1.67 2.26 2okaD1 ARG 51 HD2 0.02 -0.02 0.03 -0.04 3.22 3.20 2okaD1 ARG 51 HD3 0.03 -0.06 0.02 -0.04 3.22 3.17 2okaD1 ILE 52 H 0.11 0.69 0.39 -0.55 8.25 8.90 2okaD1 ILE 52 HA -0.04 0.41 1.18 -0.75 4.18 4.98 2okaD1 ILE 52 HB 0.12 -0.06 0.04 -0.04 1.89 1.94 2okaD1 ILE 52 HG12 -0.20 0.05 -0.17 -0.04 1.49 1.13 2okaD1 ILE 52 HG13 -0.08 -0.09 -0.44 -0.04 1.21 0.55 2okaD1 ILE 52 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.71 2okaD1 ILE 52 HD13 -0.11 0.01 -0.14 -0.04 0.88 0.59 2okaD1 THR 53 H -0.01 0.56 0.36 -0.55 8.28 8.64 2okaD1 THR 53 HA 0.01 0.24 0.98 -0.75 4.39 4.88 2okaD1 THR 53 HB -0.00 -0.06 -0.38 -0.04 4.32 3.83 2okaD1 THR 53 HG23 0.01 -0.01 -0.30 -0.04 1.22 0.87 2okaD1 CYS 54 H -0.01 0.84 0.15 -0.55 8.50 8.93 2okaD1 CYS 54 HA -0.03 0.21 0.90 -0.75 4.58 4.91 2okaD1 CYS 54 HB2 -0.04 -0.04 -0.09 -0.04 2.97 2.76 2okaD1 CYS 54 HB3 -0.03 0.06 0.13 -0.04 2.97 3.09 2okaD1 ASP 55 H -0.02 0.79 0.28 -0.55 8.40 8.90 2okaD1 ASP 55 HA -0.02 0.01 0.40 -0.75 4.63 4.27 2okaD1 ASP 55 HB2 -0.02 0.15 -0.12 -0.04 2.71 2.68 2okaD1 ASP 55 HB3 -0.02 0.02 0.30 -0.04 2.70 2.96 2okaD1 GLY 56 H -0.01 0.06 -0.36 -0.55 8.43 7.57 2okaD1 GLY 56 HA2 -0.01 -0.05 0.23 -0.51 4.01 3.68 2okaD1 GLY 56 HA3 -0.01 0.17 0.49 -0.51 4.01 4.16 2okaD1 VAL 57 H -0.01 0.57 -0.56 -0.55 8.24 7.69 2okaD1 VAL 57 HA -0.01 0.06 0.65 -0.75 4.13 4.08 2okaD1 VAL 57 HB -0.01 0.12 0.14 -0.04 2.12 2.33 2okaD1 VAL 57 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.83 2okaD1 VAL 57 HG23 -0.01 0.03 0.02 -0.04 0.95 0.94 2okaD1 GLN 58 H -0.00 0.14 0.19 -0.55 8.47 8.25 2okaD1 GLN 58 HA 0.02 0.05 0.52 -0.75 4.36 4.19 2okaD1 GLN 58 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 2okaD1 GLN 58 HB3 -0.01 0.01 0.15 -0.04 2.02 2.14 2okaD1 GLN 58 HG2 -0.00 0.00 -0.37 -0.04 2.40 1.99 2okaD1 GLN 58 HG3 0.03 0.05 0.00 -0.04 2.39 2.43 2okaD1 GLN 58 HE21 -0.07 -0.03 -0.06 -0.04 6.97 6.77 2okaD1 GLN 58 HE22 -0.08 0.03 -0.18 -0.04 7.69 7.42 2okaD1 VAL 59 H 0.06 0.81 0.56 -0.55 8.24 9.13 2okaD1 VAL 59 HA 0.06 0.20 0.85 -0.75 4.13 4.49 2okaD1 VAL 59 HB 0.06 -0.03 -0.08 -0.04 2.12 2.03 2okaD1 VAL 59 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.92 2okaD1 VAL 59 HG23 0.01 0.05 -0.14 -0.04 0.95 0.82 2okaD1 TRP 60 H 0.15 0.25 0.27 -0.55 7.97 8.09 2okaD1 TRP 60 HA 0.00 0.10 0.41 -0.75 4.62 4.38 2okaD1 TRP 60 HB2 0.02 0.23 -0.14 -0.04 3.23 3.29 2okaD1 TRP 60 HB3 0.02 -0.10 -0.05 -0.04 3.23 3.05 2okaD1 TRP 60 HD1 0.16 -0.02 -0.32 -0.04 7.22 7.00 2okaD1 TRP 60 HE1 -0.04 0.36 -0.02 -0.04 10.20 10.46 2okaD1 TRP 60 HE3 0.02 0.14 0.03 -0.04 7.59 7.73 2okaD1 TRP 60 HZ2 -0.06 0.05 -0.86 -0.04 7.44 6.53 2okaD1 TRP 60 HZ3 0.01 -0.01 -0.06 -0.04 7.13 7.03 2okaD1 TRP 60 HH2 0.00 0.05 -0.21 -0.04 7.19 6.99 2okaD1 GLU 61 H -0.80 0.30 0.10 -0.55 8.60 7.65 2okaD1 GLU 61 HA 0.12 0.22 0.82 -0.75 4.29 4.70 2okaD1 GLU 61 HB2 -0.04 0.09 -0.13 -0.04 2.09 1.98 2okaD1 GLU 61 HB3 -0.15 -0.07 0.09 -0.04 1.99 1.83 2okaD1 GLU 61 HG2 0.04 0.02 0.09 -0.04 2.34 2.45 2okaD1 GLU 61 HG3 -0.01 0.07 0.03 -0.04 2.34 2.38 2okaD1 ARG 62 H 0.21 0.52 0.27 -0.55 8.46 8.91 2okaD1 ARG 62 HA 0.01 0.37 0.42 -0.75 4.34 4.39 2okaD1 ARG 62 HB2 0.14 0.07 0.22 -0.04 1.90 2.29 2okaD1 ARG 62 HB3 0.08 -0.09 0.21 -0.04 1.80 1.96 2okaD1 ARG 62 HG2 -0.16 -0.04 -0.14 -0.04 1.67 1.29 2okaD1 ARG 62 HG3 -0.71 0.03 0.01 -0.04 1.67 0.96 2okaD1 ARG 62 HD2 -0.09 -0.04 -0.03 -0.04 3.22 3.02 2okaD1 ARG 62 HD3 -0.16 -0.02 -0.05 -0.04 3.22 2.95 2okaD1 LYS 63 H -0.02 0.07 -0.04 -0.55 8.42 7.88 2okaD1 LYS 63 HA -0.06 0.09 0.47 -0.75 4.32 4.07 2okaD1 LYS 63 HB2 -0.03 -0.07 0.12 -0.04 1.87 1.85 2okaD1 LYS 63 HB3 -0.03 0.08 0.00 -0.04 1.79 1.79 2okaD1 LYS 63 HG2 0.01 0.04 0.04 -0.04 1.46 1.52 2okaD1 LYS 63 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 2okaD1 LYS 63 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2okaD1 LYS 63 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 2okaD1 LYS 63 HE2 0.03 0.03 0.01 -0.04 2.99 3.02 2okaD1 LYS 63 HE3 0.06 0.01 0.03 -0.04 2.99 3.05 2okaD1 ALA 64 H -0.12 -0.00 -0.09 -0.55 8.40 7.64 2okaD1 ALA 64 HA -0.12 0.06 0.39 -0.75 4.34 3.91 2okaD1 ALA 64 HB3 -0.17 -0.00 0.07 -0.04 1.41 1.26 2okaD1 ASP 65 H -0.51 0.59 -0.10 -0.55 8.40 7.83 2okaD1 ASP 65 HA -0.42 0.15 0.66 -0.75 4.63 4.27 2okaD1 ASP 65 HB2 -2.09 0.02 -0.08 -0.04 2.71 0.52 2okaD1 ASP 65 HB3 -1.67 -0.00 0.04 -0.04 2.70 1.03 2okaD1 GLY 66 H -0.22 0.22 -0.49 -0.55 8.43 7.39 2okaD1 GLY 66 HA2 -0.09 -0.02 0.39 -0.51 4.01 3.78 2okaD1 GLY 66 HA3 -0.08 -0.02 0.37 -0.51 4.01 3.77 2okaD1 GLY 67 H -0.16 0.43 0.17 -0.55 8.43 8.32 2okaD1 GLY 67 HA2 -0.43 -0.07 0.28 -0.51 4.01 3.28 2okaD1 GLY 67 HA3 -0.05 0.21 0.93 -0.51 4.01 4.59 2okaD1 PHE 68 H 0.09 0.17 0.13 -0.55 8.34 8.18 2okaD1 PHE 68 HA -0.01 0.19 0.85 -0.75 4.62 4.89 2okaD1 PHE 68 HB2 -0.20 -0.01 0.02 -0.04 3.15 2.92 2okaD1 PHE 68 HB3 -0.40 0.04 0.01 -0.04 3.06 2.67 2okaD1 PHE 68 HD2 -1.03 0.03 -0.03 -0.04 7.28 6.21 2okaD1 PHE 68 HE2 -1.09 -0.00 -0.05 -0.04 7.38 6.19 2okaD1 PHE 68 HZ -1.64 -0.01 -0.07 -0.04 7.32 5.56 2okaD1 PRO 69 HA -0.54 0.08 0.48 -0.51 4.44 3.95 2okaD1 PRO 69 HB2 -0.69 0.06 -0.08 -0.04 2.28 1.53 2okaD1 PRO 69 HB3 -2.58 0.06 0.00 -0.04 2.02 -0.54 2okaD1 PRO 69 HG2 -0.47 -0.01 -0.05 -0.04 2.03 1.47 2okaD1 PRO 69 HG3 -0.86 0.04 -0.05 -0.04 2.03 1.13 2okaD1 PRO 69 HD2 -0.25 0.04 0.12 -0.04 3.68 3.56 2okaD1 PRO 69 HD3 -1.70 0.17 0.09 -0.04 3.65 2.17 2okaD1 GLU 70 H -0.10 0.12 0.18 -0.55 8.60 8.26 2okaD1 GLU 70 HA 0.12 0.16 0.62 -0.75 4.29 4.43 2okaD1 GLU 70 HB2 0.02 -0.12 0.14 -0.04 2.09 2.09 2okaD1 GLU 70 HB3 0.06 -0.04 0.10 -0.04 1.99 2.07 2okaD1 GLU 70 HG2 0.06 0.08 0.06 -0.04 2.34 2.50 2okaD1 GLU 70 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 2okaD1 ALA 71 H 0.14 0.20 0.12 -0.55 8.40 8.30 2okaD1 ALA 71 HA -0.29 0.10 0.29 -0.75 4.34 3.69 2okaD1 ALA 71 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 2okaD1 LYS 72 H 0.01 0.08 -0.15 -0.55 8.42 7.81 2okaD1 LYS 72 HA -0.01 0.13 0.34 -0.75 4.32 4.02 2okaD1 LYS 72 HB2 0.02 0.02 0.09 -0.04 1.87 1.95 2okaD1 LYS 72 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2okaD1 LYS 72 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 2okaD1 LYS 72 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 2okaD1 LYS 72 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2okaD1 LYS 72 HD3 0.01 -0.01 0.00 -0.04 1.68 1.65 2okaD1 LYS 72 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.90 2okaD1 LYS 72 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2okaD1 ALA 73 H 0.00 0.03 -0.25 -0.55 8.40 7.64 2okaD1 ALA 73 HA 0.06 0.08 0.38 -0.75 4.34 4.10 2okaD1 ALA 73 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 2okaD1 LEU 74 H -0.10 0.49 -0.19 -0.55 8.37 8.01 2okaD1 LEU 74 HA -0.01 0.07 0.42 -0.75 4.35 4.08 2okaD1 LEU 74 HB2 -0.30 -0.04 -0.03 -0.04 1.64 1.23 2okaD1 LEU 74 HB3 -0.18 0.09 0.02 -0.04 1.64 1.52 2okaD1 LEU 74 HG -0.07 0.02 -0.28 -0.04 1.64 1.27 2okaD1 LEU 74 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 2okaD1 LEU 74 HD23 -0.22 -0.01 -0.13 -0.04 0.89 0.50 2okaD1 LYS 75 H -0.01 0.57 -0.13 -0.55 8.42 8.30 2okaD1 LYS 75 HA 0.24 0.02 0.39 -0.75 4.32 4.22 2okaD1 LYS 75 HB2 0.03 0.09 0.11 -0.04 1.87 2.06 2okaD1 LYS 75 HB3 0.08 0.00 -0.02 -0.04 1.79 1.82 2okaD1 LYS 75 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 2okaD1 LYS 75 HG3 -0.05 0.20 -0.00 -0.04 1.46 1.56 2okaD1 LYS 75 HD2 -0.06 -0.05 -0.11 -0.04 1.69 1.43 2okaD1 LYS 75 HD3 -0.17 0.03 -0.06 -0.04 1.68 1.44 2okaD1 LYS 75 HE2 -0.13 0.11 -0.13 -0.04 2.99 2.80 2okaD1 LYS 75 HE3 -0.09 -0.16 -0.19 -0.04 2.99 2.51 2okaD1 GLN 76 H 0.06 0.51 -0.18 -0.55 8.47 8.32 2okaD1 GLN 76 HA 0.09 0.08 0.44 -0.75 4.36 4.21 2okaD1 GLN 76 HB2 0.06 0.11 0.17 -0.04 2.15 2.45 2okaD1 GLN 76 HB3 0.05 -0.03 0.03 -0.04 2.02 2.03 2okaD1 GLN 76 HG2 0.05 0.02 0.04 -0.04 2.40 2.46 2okaD1 GLN 76 HG3 0.04 0.16 0.07 -0.04 2.39 2.62 2okaD1 GLN 76 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 2okaD1 GLN 76 HE22 0.03 0.03 -0.02 -0.04 7.69 7.68 2okaD1 ARG 77 H 0.07 0.41 -0.17 -0.55 8.46 8.22 2okaD1 ARG 77 HA 0.04 0.04 0.45 -0.75 4.34 4.12 2okaD1 ARG 77 HB2 0.08 0.07 0.12 -0.04 1.90 2.14 2okaD1 ARG 77 HB3 0.08 -0.01 0.06 -0.04 1.80 1.88 2okaD1 ARG 77 HG2 0.10 -0.07 0.05 -0.04 1.67 1.70 2okaD1 ARG 77 HG3 0.14 0.28 0.13 -0.04 1.67 2.17 2okaD1 ARG 77 HD2 0.32 0.07 0.08 -0.04 3.22 3.65 2okaD1 ARG 77 HD3 0.14 0.00 0.08 -0.04 3.22 3.40 2okaD1 VAL 78 H 0.02 0.42 -0.26 -0.55 8.24 7.87 2okaD1 VAL 78 HA -0.11 0.04 0.48 -0.75 4.13 3.79 2okaD1 VAL 78 HB -0.15 0.09 0.08 -0.04 2.12 2.10 2okaD1 VAL 78 HG13 -0.50 -0.02 -0.14 -0.04 0.97 0.27 2okaD1 VAL 78 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 2okaD1 ARG 79 H 0.03 0.60 -0.16 -0.55 8.46 8.38 2okaD1 ARG 79 HA -0.12 -0.02 0.34 -0.75 4.34 3.79 2okaD1 ARG 79 HB2 0.33 -0.05 0.05 -0.04 1.90 2.18 2okaD1 ARG 79 HB3 0.12 0.05 0.21 -0.04 1.80 2.14 2okaD1 ARG 79 HG2 0.06 0.12 -0.32 -0.04 1.67 1.49 2okaD1 ARG 79 HG3 0.12 -0.04 -0.05 -0.04 1.67 1.67 2okaD1 ARG 79 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.18 2okaD1 ARG 79 HD3 0.04 0.16 -0.07 -0.04 3.22 3.31 2okaD1 ASP 80 H 0.01 0.57 -0.14 -0.55 8.40 8.28 2okaD1 ASP 80 HA 0.01 0.04 0.27 -0.75 4.63 4.20 2okaD1 ASP 80 HB2 0.01 0.09 0.10 -0.04 2.71 2.86 2okaD1 ASP 80 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 2okaD1 ARG 81 H -0.05 0.24 -0.58 -0.55 8.46 7.51 2okaD1 ARG 81 HA -0.03 0.11 0.72 -0.75 4.34 4.39 2okaD1 ARG 81 HB2 -0.07 0.05 0.06 -0.04 1.90 1.90 2okaD1 ARG 81 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 2okaD1 ARG 81 HG2 -0.02 -0.05 -0.06 -0.04 1.67 1.50 2okaD1 ARG 81 HG3 -0.02 0.24 0.05 -0.04 1.67 1.90 2okaD1 ARG 81 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.10 2okaD1 ARG 81 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2okaD1 ILE 82 H -0.11 0.42 -0.07 -0.55 8.25 7.93 2okaD1 ILE 82 HA -0.07 0.12 0.82 -0.75 4.18 4.29 2okaD1 ILE 82 HB -0.29 0.25 0.09 -0.04 1.89 1.90 2okaD1 ILE 82 HG12 -0.20 -0.07 -0.04 -0.04 1.49 1.14 2okaD1 ILE 82 HG13 -0.10 0.05 0.09 -0.04 1.21 1.20 2okaD1 ILE 82 HG23 -0.20 -0.03 -0.19 -0.04 0.93 0.48 2okaD1 ILE 82 HD13 -0.10 0.00 -0.18 -0.04 0.88 0.56 2okaD1 ASP 83 H -0.05 0.80 -0.06 -0.55 8.40 8.55 2okaD1 ASP 83 HA -0.00 0.04 0.56 -0.75 4.63 4.47 2okaD1 ASP 83 HB2 0.02 0.02 -0.29 -0.04 2.71 2.42 2okaD1 ASP 83 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72 2okaD1 PRO 84 HA 0.01 0.04 0.35 -0.51 4.44 4.33 2okaD1 PRO 84 HB2 0.00 -0.11 0.06 -0.04 2.28 2.19 2okaD1 PRO 84 HB3 0.00 -0.02 0.07 -0.04 2.02 2.04 2okaD1 PRO 84 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.97 2okaD1 PRO 84 HG3 -0.01 0.34 0.08 -0.04 2.03 2.40 2okaD1 PRO 84 HD2 -0.00 0.03 0.02 -0.04 3.68 3.69 2okaD1 PRO 84 HD3 -0.01 0.19 -0.31 -0.04 3.65 3.48 2okaD1 GLN 85 H 0.01 0.09 -0.28 -0.55 8.47 7.75 2okaD1 GLN 85 HA 0.02 0.07 0.70 -0.75 4.36 4.40 2okaD1 GLN 85 HB2 0.01 -0.03 -0.00 -0.04 2.15 2.09 2okaD1 GLN 85 HB3 0.01 -0.01 0.02 -0.04 2.02 1.99 2okaD1 GLN 85 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 2okaD1 GLN 85 HG3 0.01 0.03 0.09 -0.04 2.39 2.48 2okaD1 GLN 85 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 2okaD1 GLN 85 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2okaD1 ARG 86 H 0.03 0.28 0.00 -0.55 8.46 8.22 2okaD1 ARG 86 HA 0.03 -0.09 0.45 -0.75 4.34 3.98 2okaD1 ARG 86 HB2 0.06 0.24 -0.47 -0.04 1.90 1.70 2okaD1 ARG 86 HB3 0.09 0.01 -0.04 -0.04 1.80 1.82 2okaD1 ARG 86 HG2 0.04 -0.07 0.11 -0.04 1.67 1.72 2okaD1 ARG 86 HG3 0.09 0.02 0.00 -0.04 1.67 1.74 2okaD1 ARG 86 HD2 0.06 0.04 -0.19 -0.04 3.22 3.09 2okaD1 ARG 86 HD3 0.02 -0.13 -0.05 -0.04 3.22 3.01 2okaD1 ASP 87 H 0.02 0.11 0.02 -0.55 8.40 8.01 2okaD1 ASP 87 HA 0.02 0.18 0.49 -0.75 4.63 4.57 2okaD1 ASP 87 HB2 0.01 -0.01 0.06 -0.04 2.71 2.73 2okaD1 ASP 87 HB3 0.00 0.02 0.08 -0.04 2.70 2.76