============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 29 1.040 8.453 17.681 -23.732 -99.200 -91.000 TRP6 29 1.020 6.638 17.625 -22.225 -99.200 -91.000 PHE 35 1.000 5.351 18.137 -15.855 -99.200 -91.000 TYR 38 0.840 3.208 13.056 -15.900 -99.200 -91.000 TYR 42 0.840 6.766 3.564 -21.990 -99.200 -91.000 PHE 45 1.000 8.810 -2.773 -18.993 -99.200 -91.000 PHE 47 1.000 2.935 6.408 -19.163 -99.200 -91.000 HIS 58 0.900 -0.256 17.468 -12.559 -99.200 -91.000 PHE 60 1.000 -0.489 23.420 -12.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkyA3 GLY 1 HA2 0.01 -0.02 0.13 -0.51 4.01 3.61 2dkyA3 GLY 1 HA3 0.01 -0.07 0.15 -0.51 4.01 3.59 2dkyA3 SER 2 H 0.01 0.11 -0.03 -0.55 8.46 8.00 2dkyA3 SER 2 HA 0.00 0.04 0.48 -0.75 4.49 4.27 2dkyA3 SER 2 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2dkyA3 SER 2 HB3 0.01 0.20 -0.05 -0.04 3.93 4.04 2dkyA3 SER 3 H 0.00 0.24 0.08 -0.55 8.46 8.24 2dkyA3 SER 3 HA 0.01 0.15 0.74 -0.75 4.49 4.64 2dkyA3 SER 3 HB2 0.01 0.01 0.03 -0.04 3.95 3.96 2dkyA3 SER 3 HB3 0.01 0.05 -0.14 -0.04 3.93 3.80 2dkyA3 GLY 4 H -0.00 0.32 0.19 -0.55 8.43 8.39 2dkyA3 GLY 4 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 2dkyA3 GLY 4 HA3 -0.01 0.09 0.37 -0.51 4.01 3.95 2dkyA3 SER 5 H -0.01 0.18 0.19 -0.55 8.46 8.27 2dkyA3 SER 5 HA -0.03 0.23 0.97 -0.75 4.49 4.90 2dkyA3 SER 5 HB2 -0.01 -0.02 -0.06 -0.04 3.95 3.81 2dkyA3 SER 5 HB3 -0.02 -0.01 -0.02 -0.04 3.93 3.85 2dkyA3 SER 6 H -0.04 0.23 0.19 -0.55 8.46 8.29 2dkyA3 SER 6 HA -0.03 0.16 0.87 -0.75 4.49 4.73 2dkyA3 SER 6 HB2 -0.06 0.02 -0.18 -0.04 3.95 3.69 2dkyA3 SER 6 HB3 -0.08 0.00 -0.05 -0.04 3.93 3.76 2dkyA3 GLY 7 H -0.03 0.19 0.14 -0.55 8.43 8.19 2dkyA3 GLY 7 HA2 -0.03 0.15 0.97 -0.51 4.01 4.60 2dkyA3 GLY 7 HA3 -0.02 0.04 0.30 -0.51 4.01 3.82 2dkyA3 MET 8 H -0.02 0.08 0.14 -0.55 8.47 8.13 2dkyA3 MET 8 HA -0.03 0.05 0.37 -0.75 4.52 4.16 2dkyA3 MET 8 HB2 -0.01 -0.03 0.11 -0.04 2.15 2.17 2dkyA3 MET 8 HB3 -0.01 0.04 -0.03 -0.04 2.03 1.99 2dkyA3 MET 8 HG2 -0.02 0.04 0.05 -0.04 2.63 2.67 2dkyA3 MET 8 HG3 -0.02 -0.02 0.09 -0.04 2.56 2.58 2dkyA3 MET 8 HE3 -0.00 0.01 0.00 -0.04 2.10 2.06 2dkyA3 CYS 9 H -0.02 0.17 0.19 -0.55 8.50 8.29 2dkyA3 CYS 9 HA -0.01 0.14 0.95 -0.75 4.58 4.90 2dkyA3 CYS 9 HB2 -0.01 -0.01 0.07 -0.04 2.97 2.97 2dkyA3 CYS 9 HB3 -0.01 0.04 -0.02 -0.04 2.97 2.93 2dkyA3 ARG 10 H -0.01 0.13 0.11 -0.55 8.46 8.14 2dkyA3 ARG 10 HA -0.00 0.01 0.39 -0.75 4.34 3.98 2dkyA3 ARG 10 HB2 -0.00 -0.00 0.19 -0.04 1.90 2.04 2dkyA3 ARG 10 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 2dkyA3 ARG 10 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 2dkyA3 ARG 10 HG3 -0.00 -0.01 0.08 -0.04 1.67 1.70 2dkyA3 ARG 10 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 2dkyA3 ARG 10 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 2dkyA3 LYS 11 H -0.00 0.20 0.26 -0.55 8.42 8.33 2dkyA3 LYS 11 HA -0.00 0.02 0.57 -0.75 4.32 4.16 2dkyA3 LYS 11 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.79 2dkyA3 LYS 11 HB3 -0.00 0.11 -0.16 -0.04 1.79 1.69 2dkyA3 LYS 11 HG2 -0.00 0.17 0.16 -0.04 1.46 1.75 2dkyA3 LYS 11 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 2dkyA3 LYS 11 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.60 2dkyA3 LYS 11 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 2dkyA3 LYS 11 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.98 2dkyA3 LYS 11 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2dkyA3 LYS 12 H 0.00 0.15 0.04 -0.55 8.42 8.06 2dkyA3 LYS 12 HA 0.00 0.23 0.98 -0.75 4.32 4.78 2dkyA3 LYS 12 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 2dkyA3 LYS 12 HB3 0.00 0.04 0.14 -0.04 1.79 1.94 2dkyA3 LYS 12 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2dkyA3 LYS 12 HG3 0.00 0.08 0.00 -0.04 1.46 1.50 2dkyA3 LYS 12 HD2 0.00 0.01 -0.11 -0.04 1.69 1.55 2dkyA3 LYS 12 HD3 0.00 -0.14 -0.30 -0.04 1.68 1.20 2dkyA3 LYS 12 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2dkyA3 LYS 12 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2dkyA3 PRO 13 HA 0.01 0.05 0.41 -0.51 4.44 4.40 2dkyA3 PRO 13 HB2 0.01 0.04 -0.07 -0.04 2.28 2.23 2dkyA3 PRO 13 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2dkyA3 PRO 13 HG2 0.01 -0.01 -0.10 -0.04 2.03 1.88 2dkyA3 PRO 13 HG3 0.01 0.06 -0.01 -0.04 2.03 2.05 2dkyA3 PRO 13 HD2 0.01 0.13 0.19 -0.04 3.68 3.97 2dkyA3 PRO 13 HD3 0.01 0.12 -0.37 -0.04 3.65 3.36 2dkyA3 ASP 14 H 0.01 0.09 0.15 -0.55 8.40 8.10 2dkyA3 ASP 14 HA 0.01 0.20 0.70 -0.75 4.63 4.78 2dkyA3 ASP 14 HB2 0.01 -0.09 0.20 -0.04 2.71 2.78 2dkyA3 ASP 14 HB3 0.00 -0.00 0.05 -0.04 2.70 2.71 2dkyA3 THR 15 H 0.01 0.09 0.13 -0.55 8.28 7.96 2dkyA3 THR 15 HA 0.01 0.08 0.78 -0.75 4.39 4.51 2dkyA3 THR 15 HB 0.01 -0.11 -0.03 -0.04 4.32 4.14 2dkyA3 THR 15 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2dkyA3 MET 16 H 0.01 -0.04 0.18 -0.55 8.47 8.07 2dkyA3 MET 16 HA 0.03 0.28 0.84 -0.75 4.52 4.91 2dkyA3 MET 16 HB2 0.02 0.11 -0.24 -0.04 2.15 2.00 2dkyA3 MET 16 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 2dkyA3 MET 16 HG2 0.03 -0.03 -0.03 -0.04 2.63 2.56 2dkyA3 MET 16 HG3 0.02 0.08 0.00 -0.04 2.56 2.62 2dkyA3 MET 16 HE3 0.02 -0.01 -0.06 -0.04 2.10 2.01 2dkyA3 ILE 17 H 0.01 0.11 0.20 -0.55 8.25 8.02 2dkyA3 ILE 17 HA 0.02 0.19 0.56 -0.75 4.18 4.19 2dkyA3 ILE 17 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 2dkyA3 ILE 17 HG12 0.01 -0.09 0.11 -0.04 1.49 1.49 2dkyA3 ILE 17 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 2dkyA3 ILE 17 HG23 0.01 0.02 -0.04 -0.04 0.93 0.88 2dkyA3 ILE 17 HD13 0.01 0.03 0.01 -0.04 0.88 0.89 2dkyA3 LEU 18 H 0.01 0.05 0.05 -0.55 8.37 7.92 2dkyA3 LEU 18 HA -0.00 0.08 0.32 -0.75 4.35 4.00 2dkyA3 LEU 18 HB2 0.00 0.02 0.12 -0.04 1.64 1.75 2dkyA3 LEU 18 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.56 2dkyA3 LEU 18 HG -0.00 0.01 0.03 -0.04 1.64 1.64 2dkyA3 LEU 18 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2dkyA3 LEU 18 HD23 -0.00 0.01 -0.23 -0.04 0.89 0.62 2dkyA3 THR 19 H 0.02 0.04 -0.64 -0.55 8.28 7.15 2dkyA3 THR 19 HA 0.01 0.01 0.33 -0.75 4.39 3.99 2dkyA3 THR 19 HB 0.06 0.07 -0.02 -0.04 4.32 4.38 2dkyA3 THR 19 HG23 0.03 -0.01 -0.07 -0.04 1.22 1.14 2dkyA3 GLN 20 H 0.03 0.27 -0.05 -0.55 8.47 8.17 2dkyA3 GLN 20 HA 0.02 0.01 0.34 -0.75 4.36 3.97 2dkyA3 GLN 20 HB2 0.01 0.19 0.21 -0.04 2.15 2.53 2dkyA3 GLN 20 HB3 0.01 -0.03 -0.01 -0.04 2.02 1.94 2dkyA3 GLN 20 HG2 0.03 -0.02 0.06 -0.04 2.40 2.42 2dkyA3 GLN 20 HG3 0.04 -0.00 0.09 -0.04 2.39 2.47 2dkyA3 GLN 20 HE21 0.03 -0.06 0.01 -0.04 6.97 6.91 2dkyA3 GLN 20 HE22 0.03 0.03 -0.16 -0.04 7.69 7.55 2dkyA3 ILE 21 H -0.01 0.32 -0.46 -0.55 8.25 7.56 2dkyA3 ILE 21 HA -0.02 -0.00 0.40 -0.75 4.18 3.80 2dkyA3 ILE 21 HB -0.02 0.16 0.19 -0.04 1.89 2.19 2dkyA3 ILE 21 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.41 2dkyA3 ILE 21 HG13 -0.01 -0.02 -0.01 -0.04 1.21 1.12 2dkyA3 ILE 21 HG23 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2dkyA3 ILE 21 HD13 -0.00 0.02 -0.10 -0.04 0.88 0.75 2dkyA3 GLU 22 H -0.03 0.40 0.11 -0.55 8.60 8.53 2dkyA3 GLU 22 HA -0.06 -0.03 0.36 -0.75 4.29 3.81 2dkyA3 GLU 22 HB2 -0.03 0.10 0.23 -0.04 2.09 2.34 2dkyA3 GLU 22 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.89 2dkyA3 GLU 22 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.29 2dkyA3 GLU 22 HG3 -0.02 0.03 0.05 -0.04 2.34 2.36 2dkyA3 ALA 23 H -0.09 0.51 -0.14 -0.55 8.40 8.14 2dkyA3 ALA 23 HA -0.35 -0.04 0.34 -0.75 4.34 3.54 2dkyA3 ALA 23 HB3 -0.41 0.03 -0.02 -0.04 1.41 0.97 2dkyA3 LYS 24 H -0.11 0.68 -0.06 -0.55 8.42 8.38 2dkyA3 LYS 24 HA -0.09 -0.08 0.37 -0.75 4.32 3.77 2dkyA3 LYS 24 HB2 -0.04 0.19 0.33 -0.04 1.87 2.30 2dkyA3 LYS 24 HB3 -0.03 -0.09 0.00 -0.04 1.79 1.63 2dkyA3 LYS 24 HG2 -0.04 -0.01 0.11 -0.04 1.46 1.48 2dkyA3 LYS 24 HG3 -0.02 -0.08 -0.04 -0.04 1.46 1.29 2dkyA3 LYS 24 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2dkyA3 LYS 24 HD3 -0.03 -0.06 0.05 -0.04 1.68 1.61 2dkyA3 LYS 24 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2dkyA3 LYS 24 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2dkyA3 GLU 25 H -0.06 0.81 -0.09 -0.55 8.60 8.71 2dkyA3 GLU 25 HA -0.00 -0.04 0.34 -0.75 4.29 3.83 2dkyA3 GLU 25 HB2 -0.07 0.20 0.19 -0.04 2.09 2.38 2dkyA3 GLU 25 HB3 -0.04 -0.06 0.00 -0.04 1.99 1.84 2dkyA3 GLU 25 HG2 -0.03 0.09 0.04 -0.04 2.34 2.40 2dkyA3 GLU 25 HG3 -0.04 -0.06 -0.05 -0.04 2.34 2.14 2dkyA3 ALA 26 H -0.10 0.48 -0.04 -0.55 8.40 8.20 2dkyA3 ALA 26 HA -0.03 -0.03 0.41 -0.75 4.34 3.94 2dkyA3 ALA 26 HB3 -0.16 0.04 0.16 -0.04 1.41 1.41 2dkyA3 CYS 27 H -0.15 0.72 0.02 -0.55 8.50 8.54 2dkyA3 CYS 27 HA -0.00 -0.10 0.35 -0.75 4.58 4.07 2dkyA3 CYS 27 HB2 -0.11 0.14 0.16 -0.04 2.97 3.12 2dkyA3 CYS 27 HB3 -0.04 -0.02 0.00 -0.04 2.97 2.87 2dkyA3 ASP 28 H 0.00 0.82 0.01 -0.55 8.40 8.69 2dkyA3 ASP 28 HA 0.02 -0.06 0.33 -0.75 4.63 4.17 2dkyA3 ASP 28 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 2dkyA3 ASP 28 HB3 0.06 0.17 0.08 -0.04 2.70 2.97 2dkyA3 TRP 29 H 0.23 0.48 -0.62 -0.55 7.97 7.52 2dkyA3 TRP 29 HA 0.01 0.04 0.51 -0.75 4.62 4.43 2dkyA3 TRP 29 HB2 -0.01 0.03 0.08 -0.04 3.23 3.29 2dkyA3 TRP 29 HB3 -0.01 0.17 0.26 -0.04 3.23 3.60 2dkyA3 TRP 29 HD1 0.01 0.02 -0.05 -0.04 7.22 7.15 2dkyA3 TRP 29 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.11 2dkyA3 TRP 29 HE3 0.04 0.03 -0.04 -0.04 7.59 7.57 2dkyA3 TRP 29 HZ2 0.08 -0.01 -0.07 -0.04 7.44 7.40 2dkyA3 TRP 29 HZ3 0.03 -0.03 0.01 -0.04 7.13 7.09 2dkyA3 TRP 29 HH2 0.13 -0.03 -0.03 -0.04 7.19 7.22 2dkyA3 LEU 30 H 0.47 0.70 0.20 -0.55 8.37 9.20 2dkyA3 LEU 30 HA 0.12 -0.07 0.36 -0.75 4.35 4.01 2dkyA3 LEU 30 HB2 0.19 0.09 0.05 -0.04 1.64 1.93 2dkyA3 LEU 30 HB3 0.35 -0.08 0.08 -0.04 1.64 1.95 2dkyA3 LEU 30 HG 0.43 0.17 -0.02 -0.04 1.64 2.18 2dkyA3 LEU 30 HD13 0.09 -0.03 -0.32 -0.04 0.93 0.63 2dkyA3 LEU 30 HD23 0.31 -0.03 0.01 -0.04 0.89 1.13 2dkyA3 ARG 31 H 0.03 0.53 -0.68 -0.55 8.46 7.79 2dkyA3 ARG 31 HA -0.03 -0.03 0.39 -0.75 4.34 3.92 2dkyA3 ARG 31 HB2 0.02 -0.07 -0.04 -0.04 1.90 1.77 2dkyA3 ARG 31 HB3 -0.01 0.15 -0.02 -0.04 1.80 1.88 2dkyA3 ARG 31 HG2 -0.03 0.05 -0.20 -0.04 1.67 1.44 2dkyA3 ARG 31 HG3 -0.02 -0.08 0.03 -0.04 1.67 1.56 2dkyA3 ARG 31 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 2dkyA3 ARG 31 HD3 -0.01 0.02 -0.06 -0.04 3.22 3.14 2dkyA3 ALA 32 H -0.11 0.39 -0.01 -0.55 8.40 8.14 2dkyA3 ALA 32 HA -0.12 0.05 0.60 -0.75 4.34 4.12 2dkyA3 ALA 32 HB3 -0.07 -0.03 0.20 -0.04 1.41 1.48 2dkyA3 THR 33 H -0.42 0.09 -0.67 -0.55 8.28 6.73 2dkyA3 THR 33 HA -0.50 0.17 0.87 -0.75 4.39 4.18 2dkyA3 THR 33 HB -2.57 0.02 -0.19 -0.04 4.32 1.54 2dkyA3 THR 33 HG23 -0.86 -0.02 -0.08 -0.04 1.22 0.22 2dkyA3 GLY 34 H -0.35 0.12 -0.08 -0.55 8.43 7.58 2dkyA3 GLY 34 HA2 -0.28 0.05 0.29 -0.51 4.01 3.56 2dkyA3 GLY 34 HA3 -0.53 0.14 0.73 -0.51 4.01 3.84 2dkyA3 PHE 35 H -0.20 0.23 0.21 -0.55 8.34 8.03 2dkyA3 PHE 35 HA -0.01 0.20 1.03 -0.75 4.62 5.08 2dkyA3 PHE 35 HB2 0.21 0.03 0.34 -0.04 3.15 3.69 2dkyA3 PHE 35 HB3 0.14 -0.17 0.20 -0.04 3.06 3.20 2dkyA3 PHE 35 HD2 -0.02 -0.00 0.02 -0.04 7.28 7.24 2dkyA3 PHE 35 HE2 0.18 0.01 -0.03 -0.04 7.38 7.50 2dkyA3 PHE 35 HZ 0.16 -0.00 -0.03 -0.04 7.32 7.41 2dkyA3 PRO 36 HA 0.03 0.08 0.37 -0.51 4.44 4.41 2dkyA3 PRO 36 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 2dkyA3 PRO 36 HB3 -0.02 0.10 0.11 -0.04 2.02 2.17 2dkyA3 PRO 36 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.99 2dkyA3 PRO 36 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 2dkyA3 PRO 36 HD2 -0.01 0.13 0.28 -0.04 3.68 4.04 2dkyA3 PRO 36 HD3 -0.08 0.20 -0.35 -0.04 3.65 3.37 2dkyA3 GLN 37 H 0.07 0.08 -0.56 -0.55 8.47 7.51 2dkyA3 GLN 37 HA 0.04 0.21 0.71 -0.75 4.36 4.57 2dkyA3 GLN 37 HB2 -0.04 0.03 0.01 -0.04 2.15 2.11 2dkyA3 GLN 37 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2dkyA3 GLN 37 HG2 -0.31 -0.08 -0.01 -0.04 2.40 1.96 2dkyA3 GLN 37 HG3 -0.20 0.06 -0.02 -0.04 2.39 2.19 2dkyA3 GLN 37 HE21 0.03 0.00 0.04 -0.04 6.97 7.00 2dkyA3 GLN 37 HE22 0.30 0.14 0.11 -0.04 7.69 8.20 2dkyA3 TYR 38 H 0.13 0.22 -0.08 -0.55 8.29 8.01 2dkyA3 TYR 38 HA 0.20 0.06 0.41 -0.75 4.56 4.48 2dkyA3 TYR 38 HB2 0.17 0.18 0.17 -0.04 3.06 3.54 2dkyA3 TYR 38 HB3 0.18 0.01 0.01 -0.04 2.98 3.14 2dkyA3 TYR 38 HD2 -0.02 0.01 0.07 -0.04 7.15 7.16 2dkyA3 TYR 38 HE2 -0.49 0.02 0.00 -0.04 6.85 6.34 2dkyA3 ALA 39 H 0.19 0.20 -0.51 -0.55 8.40 7.73 2dkyA3 ALA 39 HA 0.06 0.12 0.61 -0.75 4.34 4.37 2dkyA3 ALA 39 HB3 0.06 0.02 -0.05 -0.04 1.41 1.40 2dkyA3 GLN 40 H 0.12 0.13 -0.52 -0.55 8.47 7.65 2dkyA3 GLN 40 HA 0.06 0.15 0.64 -0.75 4.36 4.46 2dkyA3 GLN 40 HB2 0.05 0.23 0.19 -0.04 2.15 2.58 2dkyA3 GLN 40 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2dkyA3 GLN 40 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2dkyA3 GLN 40 HG3 0.03 0.02 0.03 -0.04 2.39 2.43 2dkyA3 GLN 40 HE21 0.02 0.00 -0.01 -0.04 6.97 6.95 2dkyA3 GLN 40 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 2dkyA3 LEU 41 H 0.19 0.49 -0.03 -0.55 8.37 8.48 2dkyA3 LEU 41 HA 0.13 0.12 0.35 -0.75 4.35 4.20 2dkyA3 LEU 41 HB2 0.52 -0.00 0.06 -0.04 1.64 2.18 2dkyA3 LEU 41 HB3 0.21 0.00 -0.07 -0.04 1.64 1.75 2dkyA3 LEU 41 HG 0.12 0.21 0.09 -0.04 1.64 2.02 2dkyA3 LEU 41 HD13 0.16 -0.03 -0.08 -0.04 0.93 0.93 2dkyA3 LEU 41 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 2dkyA3 TYR 42 H 0.35 0.26 -0.30 -0.55 8.29 8.05 2dkyA3 TYR 42 HA 0.21 -0.12 0.40 -0.75 4.56 4.29 2dkyA3 TYR 42 HB2 -1.05 -0.02 0.06 -0.04 3.06 2.02 2dkyA3 TYR 42 HB3 -0.26 0.10 -0.01 -0.04 2.98 2.77 2dkyA3 TYR 42 HD2 -0.50 -0.01 -0.26 -0.04 7.15 6.34 2dkyA3 TYR 42 HE2 -0.12 0.07 -0.10 -0.04 6.85 6.66 2dkyA3 GLU 43 H 0.10 0.13 -0.62 -0.55 8.60 7.66 2dkyA3 GLU 43 HA -0.12 0.04 0.41 -0.75 4.29 3.86 2dkyA3 GLU 43 HB2 0.02 0.11 0.20 -0.04 2.09 2.39 2dkyA3 GLU 43 HB3 -0.03 -0.02 0.00 -0.04 1.99 1.90 2dkyA3 GLU 43 HG2 -0.00 -0.05 0.06 -0.04 2.34 2.30 2dkyA3 GLU 43 HG3 0.03 0.25 0.13 -0.04 2.34 2.71 2dkyA3 ASP 44 H -0.01 0.35 -0.34 -0.55 8.40 7.86 2dkyA3 ASP 44 HA 0.03 0.11 0.59 -0.75 4.63 4.61 2dkyA3 ASP 44 HB2 0.04 0.01 0.07 -0.04 2.71 2.79 2dkyA3 ASP 44 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 2dkyA3 PHE 45 H -0.35 0.27 -0.83 -0.55 8.34 6.88 2dkyA3 PHE 45 HA -0.18 0.04 0.29 -0.75 4.62 4.02 2dkyA3 PHE 45 HB2 -0.03 0.22 -0.00 -0.04 3.15 3.30 2dkyA3 PHE 45 HB3 -0.05 -0.02 0.20 -0.04 3.06 3.14 2dkyA3 PHE 45 HD2 -0.07 0.02 -0.11 -0.04 7.28 7.08 2dkyA3 PHE 45 HE2 -0.03 -0.05 0.01 -0.04 7.38 7.27 2dkyA3 PHE 45 HZ -0.01 -0.07 0.01 -0.04 7.32 7.21 2dkyA3 LEU 46 H 0.08 0.22 -0.04 -0.55 8.37 8.08 2dkyA3 LEU 46 HA 0.08 0.21 0.66 -0.75 4.35 4.54 2dkyA3 LEU 46 HB2 0.16 -0.06 -0.11 -0.04 1.64 1.58 2dkyA3 LEU 46 HB3 0.05 -0.07 -0.09 -0.04 1.64 1.48 2dkyA3 LEU 46 HG 0.08 0.07 -0.19 -0.04 1.64 1.56 2dkyA3 LEU 46 HD13 0.07 -0.05 -0.01 -0.04 0.93 0.89 2dkyA3 LEU 46 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 2dkyA3 PHE 47 H 0.30 -0.07 -0.12 -0.55 8.34 7.89 2dkyA3 PHE 47 HA 0.05 -0.05 -0.07 -0.75 4.62 3.80 2dkyA3 PHE 47 HB2 -0.02 0.02 0.01 -0.04 3.15 3.12 2dkyA3 PHE 47 HB3 0.13 0.08 -0.09 -0.04 3.06 3.14 2dkyA3 PHE 47 HD2 0.13 -0.02 -0.26 -0.04 7.28 7.09 2dkyA3 PHE 47 HE2 0.11 0.01 0.01 -0.04 7.38 7.47 2dkyA3 PHE 47 HZ 0.08 0.00 0.03 -0.04 7.32 7.38 2dkyA3 PRO 48 HA 0.32 -0.06 0.32 -0.51 4.44 4.52 2dkyA3 PRO 48 HB2 0.03 0.05 0.01 -0.04 2.28 2.32 2dkyA3 PRO 48 HB3 0.14 0.01 0.21 -0.04 2.02 2.34 2dkyA3 PRO 48 HG2 0.02 0.02 0.01 -0.04 2.03 2.05 2dkyA3 PRO 48 HG3 0.06 0.01 0.05 -0.04 2.03 2.10 2dkyA3 PRO 48 HD2 0.05 0.18 0.22 -0.04 3.68 4.09 2dkyA3 PRO 48 HD3 0.10 0.05 0.02 -0.04 3.65 3.78 2dkyA3 ILE 49 H -0.41 0.04 0.09 -0.55 8.25 7.41 2dkyA3 ILE 49 HA -0.26 0.35 0.82 -0.75 4.18 4.34 2dkyA3 ILE 49 HB -0.27 -0.03 0.05 -0.04 1.89 1.60 2dkyA3 ILE 49 HG12 -0.83 -0.02 -0.05 -0.04 1.49 0.55 2dkyA3 ILE 49 HG13 -0.23 -0.07 -0.45 -0.04 1.21 0.41 2dkyA3 ILE 49 HG23 -1.30 0.01 -0.21 -0.04 0.93 -0.61 2dkyA3 ILE 49 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 2dkyA3 ASP 50 H -0.11 0.21 0.07 -0.55 8.40 8.03 2dkyA3 ASP 50 HA -0.05 0.13 0.62 -0.75 4.63 4.58 2dkyA3 ASP 50 HB2 -0.02 0.04 0.19 -0.04 2.71 2.87 2dkyA3 ASP 50 HB3 -0.02 -0.12 0.03 -0.04 2.70 2.55 2dkyA3 ILE 51 H -0.04 0.34 0.20 -0.55 8.25 8.20 2dkyA3 ILE 51 HA -0.07 0.10 0.42 -0.75 4.18 3.88 2dkyA3 ILE 51 HB -0.03 -0.04 0.18 -0.04 1.89 1.96 2dkyA3 ILE 51 HG12 -0.04 0.16 0.08 -0.04 1.49 1.65 2dkyA3 ILE 51 HG13 -0.02 0.05 0.05 -0.04 1.21 1.24 2dkyA3 ILE 51 HG23 -0.06 0.01 -0.08 -0.04 0.93 0.76 2dkyA3 ILE 51 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.67 2dkyA3 SER 52 H -0.02 0.17 0.05 -0.55 8.46 8.11 2dkyA3 SER 52 HA -0.02 0.09 0.31 -0.75 4.49 4.11 2dkyA3 SER 52 HB2 -0.01 0.08 0.02 -0.04 3.95 3.99 2dkyA3 SER 52 HB3 -0.01 0.05 0.11 -0.04 3.93 4.03 2dkyA3 LEU 53 H -0.01 -0.00 -0.84 -0.55 8.37 6.97 2dkyA3 LEU 53 HA 0.02 0.08 0.49 -0.75 4.35 4.20 2dkyA3 LEU 53 HB2 0.01 0.04 0.04 -0.04 1.64 1.69 2dkyA3 LEU 53 HB3 0.04 0.04 -0.06 -0.04 1.64 1.62 2dkyA3 LEU 53 HG 0.01 0.05 -0.01 -0.04 1.64 1.65 2dkyA3 LEU 53 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2dkyA3 LEU 53 HD23 0.00 -0.04 -0.11 -0.04 0.89 0.71 2dkyA3 VAL 54 H 0.00 0.43 0.09 -0.55 8.24 8.21 2dkyA3 VAL 54 HA 0.09 -0.01 0.34 -0.75 4.13 3.81 2dkyA3 VAL 54 HB -0.08 0.08 0.18 -0.04 2.12 2.26 2dkyA3 VAL 54 HG13 -0.27 -0.02 -0.08 -0.04 0.97 0.56 2dkyA3 VAL 54 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 2dkyA3 LYS 55 H -0.01 0.33 -0.64 -0.55 8.42 7.55 2dkyA3 LYS 55 HA -0.03 0.11 0.45 -0.75 4.32 4.09 2dkyA3 LYS 55 HB2 -0.02 0.09 0.01 -0.04 1.87 1.91 2dkyA3 LYS 55 HB3 -0.03 0.01 -0.09 -0.04 1.79 1.65 2dkyA3 LYS 55 HG2 -0.07 -0.00 -0.11 -0.04 1.46 1.24 2dkyA3 LYS 55 HG3 -0.06 -0.02 -0.15 -0.04 1.46 1.18 2dkyA3 LYS 55 HD2 -0.05 -0.10 -0.21 -0.04 1.69 1.29 2dkyA3 LYS 55 HD3 -0.03 0.04 -0.09 -0.04 1.68 1.56 2dkyA3 LYS 55 HE2 -0.03 0.00 -0.07 -0.04 2.99 2.85 2dkyA3 LYS 55 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.85 2dkyA3 ARG 56 H 0.02 0.38 0.04 -0.55 8.46 8.35 2dkyA3 ARG 56 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2dkyA3 ARG 56 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 2dkyA3 ARG 56 HB3 0.03 0.00 0.26 -0.04 1.80 2.06 2dkyA3 ARG 56 HG2 0.04 0.01 -0.23 -0.04 1.67 1.44 2dkyA3 ARG 56 HG3 0.03 -0.01 -0.01 -0.04 1.67 1.64 2dkyA3 ARG 56 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.19 2dkyA3 ARG 56 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2dkyA3 GLU 57 H 0.11 0.70 -0.23 -0.55 8.60 8.64 2dkyA3 GLU 57 HA 0.06 0.05 0.47 -0.75 4.29 4.12 2dkyA3 GLU 57 HB2 0.28 0.08 0.02 -0.04 2.09 2.43 2dkyA3 GLU 57 HB3 0.04 -0.02 -0.05 -0.04 1.99 1.91 2dkyA3 GLU 57 HG2 0.04 -0.00 0.01 -0.04 2.34 2.35 2dkyA3 GLU 57 HG3 0.07 -0.02 -0.03 -0.04 2.34 2.33 2dkyA3 HIS 58 H 0.31 0.34 -0.27 -0.55 8.41 8.24 2dkyA3 HIS 58 HA 0.17 0.10 0.78 -0.75 4.63 4.92 2dkyA3 HIS 58 HB2 -0.13 0.11 0.22 -0.04 3.26 3.42 2dkyA3 HIS 58 HB3 -0.35 -0.12 0.20 -0.04 3.20 2.88 2dkyA3 HIS 58 HD2 0.35 -0.03 0.02 -0.04 6.97 7.26 2dkyA3 HIS 58 HE1 0.07 -0.04 -0.02 -0.04 7.75 7.72 2dkyA3 ASP 59 H 0.07 0.30 -0.72 -0.55 8.40 7.51 2dkyA3 ASP 59 HA -0.04 0.04 0.33 -0.75 4.63 4.21 2dkyA3 ASP 59 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 2dkyA3 ASP 59 HB3 0.06 0.06 0.07 -0.04 2.70 2.85 2dkyA3 PHE 60 H 0.16 0.06 -0.39 -0.55 8.34 7.61 2dkyA3 PHE 60 HA 0.04 0.03 0.35 -0.75 4.62 4.28 2dkyA3 PHE 60 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 2dkyA3 PHE 60 HB3 0.03 0.01 0.08 -0.04 3.06 3.14 2dkyA3 PHE 60 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 2dkyA3 PHE 60 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 2dkyA3 PHE 60 HZ 0.23 -0.00 0.01 -0.04 7.32 7.52 2dkyA3 LEU 61 H -1.36 0.17 -0.28 -0.55 8.37 6.35 2dkyA3 LEU 61 HA -0.07 -0.07 0.31 -0.75 4.35 3.76 2dkyA3 LEU 61 HB2 -0.34 0.28 0.05 -0.04 1.64 1.59 2dkyA3 LEU 61 HB3 -0.11 -0.17 0.03 -0.04 1.64 1.35 2dkyA3 LEU 61 HG -1.20 -0.01 0.08 -0.04 1.64 0.46 2dkyA3 LEU 61 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2dkyA3 LEU 61 HD23 0.21 -0.03 0.04 -0.04 0.89 1.07 2dkyA3 ASP 62 H 0.02 -0.02 0.18 -0.55 8.40 8.03 2dkyA3 ASP 62 HA 0.02 0.33 0.68 -0.75 4.63 4.91 2dkyA3 ASP 62 HB2 0.04 -0.18 0.14 -0.04 2.71 2.67 2dkyA3 ASP 62 HB3 0.03 -0.07 0.23 -0.04 2.70 2.85 2dkyA3 ARG 63 H 0.01 0.21 0.19 -0.55 8.46 8.32 2dkyA3 ARG 63 HA -0.01 0.16 0.43 -0.75 4.34 4.17 2dkyA3 ARG 63 HB2 0.00 0.09 0.15 -0.04 1.90 2.10 2dkyA3 ARG 63 HB3 0.00 -0.04 0.13 -0.04 1.80 1.86 2dkyA3 ARG 63 HG2 -0.01 -0.03 -0.13 -0.04 1.67 1.46 2dkyA3 ARG 63 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 2dkyA3 ARG 63 HD2 -0.00 0.03 0.03 -0.04 3.22 3.23 2dkyA3 ARG 63 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2dkyA3 ASP 64 H 0.01 0.09 -0.07 -0.55 8.40 7.89 2dkyA3 ASP 64 HA 0.00 0.13 0.43 -0.75 4.63 4.44 2dkyA3 ASP 64 HB2 0.02 0.04 0.09 -0.04 2.71 2.82 2dkyA3 ASP 64 HB3 0.04 -0.04 0.07 -0.04 2.70 2.73 2dkyA3 ALA 65 H 0.04 0.01 -0.25 -0.55 8.40 7.66 2dkyA3 ALA 65 HA 0.11 0.09 0.38 -0.75 4.34 4.17 2dkyA3 ALA 65 HB3 0.08 0.00 0.08 -0.04 1.41 1.53 2dkyA3 ILE 66 H -0.01 0.51 -0.31 -0.55 8.25 7.89 2dkyA3 ILE 66 HA -0.06 0.05 0.42 -0.75 4.18 3.83 2dkyA3 ILE 66 HB -0.04 0.06 0.11 -0.04 1.89 1.97 2dkyA3 ILE 66 HG12 -0.08 -0.05 -0.13 -0.04 1.49 1.19 2dkyA3 ILE 66 HG13 -0.06 0.09 -0.13 -0.04 1.21 1.06 2dkyA3 ILE 66 HG23 -0.05 -0.02 -0.21 -0.04 0.93 0.61 2dkyA3 ILE 66 HD13 -0.10 0.03 -0.07 -0.04 0.88 0.70 2dkyA3 GLU 67 H -0.03 0.65 -0.01 -0.55 8.60 8.66 2dkyA3 GLU 67 HA -0.06 -0.01 0.34 -0.75 4.29 3.81 2dkyA3 GLU 67 HB2 -0.03 0.11 0.21 -0.04 2.09 2.34 2dkyA3 GLU 67 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 2dkyA3 GLU 67 HG2 -0.03 -0.01 0.09 -0.04 2.34 2.34 2dkyA3 GLU 67 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 2dkyA3 ALA 68 H -0.04 0.48 -0.41 -0.55 8.40 7.88 2dkyA3 ALA 68 HA -0.16 0.05 0.47 -0.75 4.34 3.95 2dkyA3 ALA 68 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 2dkyA3 LEU 69 H -0.01 0.62 0.04 -0.55 8.37 8.47 2dkyA3 LEU 69 HA -0.07 -0.01 0.36 -0.75 4.35 3.87 2dkyA3 LEU 69 HB2 0.12 0.00 0.15 -0.04 1.64 1.88 2dkyA3 LEU 69 HB3 -0.06 0.13 0.25 -0.04 1.64 1.92 2dkyA3 LEU 69 HG -0.27 -0.06 -0.34 -0.04 1.64 0.93 2dkyA3 LEU 69 HD13 -0.43 -0.02 0.03 -0.04 0.93 0.47 2dkyA3 LEU 69 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.48 2dkyA3 CYS 70 H -0.12 0.75 -0.29 -0.55 8.50 8.28 2dkyA3 CYS 70 HA -0.15 -0.09 0.43 -0.75 4.58 4.02 2dkyA3 CYS 70 HB2 -0.10 0.01 0.03 -0.04 2.97 2.87 2dkyA3 CYS 70 HB3 -0.09 0.18 0.05 -0.04 2.97 3.07 2dkyA3 ARG 71 H -0.16 0.47 -0.20 -0.55 8.46 8.02 2dkyA3 ARG 71 HA -0.13 -0.05 0.36 -0.75 4.34 3.78 2dkyA3 ARG 71 HB2 -0.22 0.20 0.24 -0.04 1.90 2.08 2dkyA3 ARG 71 HB3 -0.19 -0.07 0.08 -0.04 1.80 1.58 2dkyA3 ARG 71 HG2 -0.10 -0.09 0.07 -0.04 1.67 1.51 2dkyA3 ARG 71 HG3 -0.11 0.24 0.16 -0.04 1.67 1.92 2dkyA3 ARG 71 HD2 -0.08 -0.04 -0.02 -0.04 3.22 3.03 2dkyA3 ARG 71 HD3 -0.13 -0.02 0.00 -0.04 3.22 3.03 2dkyA3 ARG 72 H -0.27 0.32 -0.86 -0.55 8.46 7.10 2dkyA3 ARG 72 HA -0.26 0.12 0.74 -0.75 4.34 4.19 2dkyA3 ARG 72 HB2 -0.23 0.12 0.16 -0.04 1.90 1.91 2dkyA3 ARG 72 HB3 -0.18 -0.07 0.05 -0.04 1.80 1.56 2dkyA3 ARG 72 HG2 -0.84 0.28 -0.11 -0.04 1.67 0.96 2dkyA3 ARG 72 HG3 -2.38 -0.06 -0.07 -0.04 1.67 -0.89 2dkyA3 ARG 72 HD2 -0.56 -0.03 -0.04 -0.04 3.22 2.55 2dkyA3 ARG 72 HD3 -0.55 -0.00 -0.34 -0.04 3.22 2.28 2dkyA3 LEU 73 H -0.17 0.51 0.18 -0.55 8.37 8.35 2dkyA3 LEU 73 HA 0.04 0.04 0.45 -0.75 4.35 4.13 2dkyA3 LEU 73 HB2 -0.10 -0.02 0.23 -0.04 1.64 1.71 2dkyA3 LEU 73 HB3 -0.00 -0.07 0.03 -0.04 1.64 1.55 2dkyA3 LEU 73 HG -0.32 0.32 0.10 -0.04 1.64 1.70 2dkyA3 LEU 73 HD13 -0.41 -0.02 -0.05 -0.04 0.93 0.41 2dkyA3 LEU 73 HD23 -0.63 -0.01 0.01 -0.04 0.89 0.21 2dkyA3 ASN 74 H -0.06 0.51 0.11 -0.55 8.53 8.55 2dkyA3 ASN 74 HA 0.03 -0.05 0.36 -0.75 4.76 4.35 2dkyA3 ASN 74 HB2 -0.02 -0.02 0.06 -0.04 2.88 2.85 2dkyA3 ASN 74 HB3 -0.05 0.09 0.11 -0.04 2.79 2.90 2dkyA3 ASN 74 HD21 -0.08 0.06 -0.16 -0.04 7.03 6.81 2dkyA3 ASN 74 HD22 -0.08 0.06 0.02 -0.04 7.74 7.69 2dkyA3 THR 75 H -0.07 0.22 -0.75 -0.55 8.28 7.13 2dkyA3 THR 75 HA -0.05 -0.00 0.32 -0.75 4.39 3.91 2dkyA3 THR 75 HB -0.13 0.26 0.15 -0.04 4.32 4.56 2dkyA3 THR 75 HG23 -0.10 -0.02 -0.14 -0.04 1.22 0.92 2dkyA3 LEU 76 H -0.09 0.49 -0.03 -0.55 8.37 8.19 2dkyA3 LEU 76 HA -0.20 0.03 0.46 -0.75 4.35 3.89 2dkyA3 LEU 76 HB2 -0.56 0.01 0.13 -0.04 1.64 1.18 2dkyA3 LEU 76 HB3 -0.81 -0.05 0.07 -0.04 1.64 0.82 2dkyA3 LEU 76 HG -0.27 0.27 0.18 -0.04 1.64 1.78 2dkyA3 LEU 76 HD13 -0.54 -0.04 -0.01 -0.04 0.93 0.30 2dkyA3 LEU 76 HD23 -0.57 -0.03 0.07 -0.04 0.89 0.33 2dkyA3 ASN 77 H 0.20 0.56 -0.14 -0.55 8.53 8.60 2dkyA3 ASN 77 HA 0.42 -0.10 0.44 -0.75 4.76 4.77 2dkyA3 ASN 77 HB2 0.11 0.20 0.26 -0.04 2.88 3.40 2dkyA3 ASN 77 HB3 0.09 0.04 0.04 -0.04 2.79 2.92 2dkyA3 ASN 77 HD21 0.25 0.40 -0.55 -0.04 7.03 7.09 2dkyA3 ASN 77 HD22 0.09 -0.07 -0.15 -0.04 7.74 7.56 2dkyA3 LYS 78 H 0.07 0.61 0.00 -0.55 8.42 8.55 2dkyA3 LYS 78 HA 0.06 0.04 0.44 -0.75 4.32 4.11 2dkyA3 LYS 78 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 2dkyA3 LYS 78 HB3 0.03 -0.01 0.12 -0.04 1.79 1.88 2dkyA3 LYS 78 HG2 0.01 0.21 0.13 -0.04 1.46 1.77 2dkyA3 LYS 78 HG3 0.02 -0.00 -0.18 -0.04 1.46 1.26 2dkyA3 LYS 78 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 2dkyA3 LYS 78 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.58 2dkyA3 LYS 78 HE2 -0.03 0.02 0.03 -0.04 2.99 2.97 2dkyA3 LYS 78 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2dkyA3 CYS 79 H 0.09 0.25 -0.62 -0.55 8.50 7.67 2dkyA3 CYS 79 HA 0.07 0.02 0.53 -0.75 4.58 4.45 2dkyA3 CYS 79 HB2 0.00 0.28 0.17 -0.04 2.97 3.38 2dkyA3 CYS 79 HB3 0.13 0.05 0.05 -0.04 2.97 3.16 2dkyA3 ALA 80 H 0.20 0.42 -0.22 -0.55 8.40 8.26 2dkyA3 ALA 80 HA 0.08 0.11 0.63 -0.75 4.34 4.40 2dkyA3 ALA 80 HB3 0.14 0.06 -0.22 -0.04 1.41 1.36 2dkyA3 VAL 81 H 0.10 0.30 -0.06 -0.55 8.24 8.03 2dkyA3 VAL 81 HA 0.05 0.20 0.76 -0.75 4.13 4.38 2dkyA3 VAL 81 HB 0.06 0.04 0.07 -0.04 2.12 2.24 2dkyA3 VAL 81 HG13 0.05 0.08 -0.02 -0.04 0.97 1.04 2dkyA3 VAL 81 HG23 0.03 -0.02 0.03 -0.04 0.95 0.94 2dkyA3 MET 82 H 0.06 0.32 -0.21 -0.55 8.47 8.10 2dkyA3 MET 82 HA 0.03 0.02 0.13 -0.75 4.52 3.94 2dkyA3 MET 82 HB2 0.03 -0.12 -0.04 -0.04 2.15 1.98 2dkyA3 MET 82 HB3 0.04 0.15 0.17 -0.04 2.03 2.35 2dkyA3 MET 82 HG2 0.06 -0.11 0.11 -0.04 2.63 2.65 2dkyA3 MET 82 HG3 0.07 -0.11 -0.42 -0.04 2.56 2.06 2dkyA3 MET 82 HE3 0.07 -0.01 -0.14 -0.04 2.10 1.98 2dkyA3 LYS 83 H 0.04 0.09 -1.03 -0.55 8.42 6.98 2dkyA3 LYS 83 HA 0.03 -0.04 0.25 -0.75 4.32 3.80 2dkyA3 LYS 83 HB2 0.03 0.07 -0.01 -0.04 1.87 1.92 2dkyA3 LYS 83 HB3 0.02 0.00 0.03 -0.04 1.79 1.80 2dkyA3 LYS 83 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2dkyA3 LYS 83 HG3 0.01 0.01 -0.01 -0.04 1.46 1.42 2dkyA3 LYS 83 HD2 0.00 0.01 -0.15 -0.04 1.69 1.51 2dkyA3 LYS 83 HD3 0.01 0.01 -0.27 -0.04 1.68 1.38 2dkyA3 LYS 83 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2dkyA3 LYS 83 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 2dkyA3 LEU 84 H 0.02 0.46 -0.08 -0.55 8.37 8.22 2dkyA3 LEU 84 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 2dkyA3 LEU 84 HB2 0.02 0.10 0.12 -0.04 1.64 1.83 2dkyA3 LEU 84 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2dkyA3 LEU 84 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 2dkyA3 LEU 84 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2dkyA3 LEU 84 HD23 0.01 -0.01 0.04 -0.04 0.89 0.89 2dkyA3 GLU 85 H 0.02 0.17 -0.27 -0.55 8.60 7.97 2dkyA3 GLU 85 HA 0.01 0.01 0.47 -0.75 4.29 4.03 2dkyA3 GLU 85 HB2 0.01 0.19 -0.08 -0.04 2.09 2.17 2dkyA3 GLU 85 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 2dkyA3 GLU 85 HG2 0.01 -0.02 -0.21 -0.04 2.34 2.08 2dkyA3 GLU 85 HG3 0.01 -0.09 -0.02 -0.04 2.34 2.20 2dkyA3 SER 86 H 0.01 0.16 0.13 -0.55 8.46 8.22 2dkyA3 SER 86 HA 0.02 0.06 0.53 -0.75 4.49 4.34 2dkyA3 SER 86 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2dkyA3 SER 86 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 2dkyA3 GLY 87 H 0.01 -0.02 0.01 -0.55 8.43 7.87 2dkyA3 GLY 87 HA2 0.00 -0.02 0.25 -0.51 4.01 3.74 2dkyA3 GLY 87 HA3 0.00 0.24 0.69 -0.51 4.01 4.43 2dkyA3 PRO 88 HA -0.00 0.02 0.42 -0.51 4.44 4.37 2dkyA3 PRO 88 HB2 -0.00 0.10 -0.08 -0.04 2.28 2.25 2dkyA3 PRO 88 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2dkyA3 PRO 88 HG2 -0.00 0.06 -0.02 -0.04 2.03 2.02 2dkyA3 PRO 88 HG3 -0.00 0.04 0.04 -0.04 2.03 2.06 2dkyA3 PRO 88 HD2 0.00 0.17 0.20 -0.04 3.68 4.01 2dkyA3 PRO 88 HD3 0.00 0.10 0.15 -0.04 3.65 3.85 2dkyA3 SER 89 H -0.00 0.10 0.11 -0.55 8.46 8.11 2dkyA3 SER 89 HA -0.01 0.04 0.41 -0.75 4.49 4.19 2dkyA3 SER 89 HB2 -0.01 0.03 0.13 -0.04 3.95 4.06 2dkyA3 SER 89 HB3 -0.01 -0.05 0.03 -0.04 3.93 3.86 2dkyA3 SER 90 H -0.01 0.18 0.21 -0.55 8.46 8.29 2dkyA3 SER 90 HA -0.01 0.11 0.35 -0.75 4.49 4.18 2dkyA3 SER 90 HB2 -0.01 0.01 0.02 -0.04 3.95 3.92 2dkyA3 SER 90 HB3 -0.01 0.09 0.11 -0.04 3.93 4.08 2dkyA3 GLY 91 H -0.01 -0.00 -0.28 -0.55 8.43 7.59 2dkyA3 GLY 91 HA2 -0.02 0.17 0.34 -0.51 4.01 3.99 2dkyA3 GLY 91 HA3 -0.02 0.01 0.11 -0.51 4.01 3.60