============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 36 1.040 9.849 5.684 -3.864 -99.200 -91.000 TRP6 36 1.020 8.156 5.893 -5.483 -99.200 -91.000 TYR 40 0.840 1.020 -3.460 1.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw6A20 MET 1 HA -0.00 -0.01 0.16 -0.75 4.52 3.92 1aw6A20 MET 1 HB2 0.00 0.04 0.14 -0.04 2.15 2.28 1aw6A20 MET 1 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1aw6A20 MET 1 HG2 -0.00 -0.03 -0.01 -0.04 2.63 2.55 1aw6A20 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 1aw6A20 MET 1 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 1aw6A20 LYS 2 H -0.00 0.10 0.05 -0.55 8.42 8.01 1aw6A20 LYS 2 HA -0.00 0.03 0.31 -0.75 4.32 3.90 1aw6A20 LYS 2 HB2 -0.00 0.06 0.06 -0.04 1.87 1.95 1aw6A20 LYS 2 HB3 -0.00 -0.07 -0.10 -0.04 1.79 1.58 1aw6A20 LYS 2 HG2 -0.00 0.07 0.04 -0.04 1.46 1.52 1aw6A20 LYS 2 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 1aw6A20 LYS 2 HD2 -0.00 -0.11 0.08 -0.04 1.69 1.62 1aw6A20 LYS 2 HD3 -0.00 0.03 0.12 -0.04 1.68 1.79 1aw6A20 LYS 2 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 1aw6A20 LYS 2 HE3 -0.00 0.06 0.01 -0.04 2.99 3.01 1aw6A20 LEU 3 H -0.00 -0.06 0.14 -0.55 8.37 7.91 1aw6A20 LEU 3 HA 0.00 0.30 0.78 -0.75 4.35 4.67 1aw6A20 LEU 3 HB2 0.00 -0.01 0.05 -0.04 1.64 1.65 1aw6A20 LEU 3 HB3 0.00 -0.07 0.05 -0.04 1.64 1.57 1aw6A20 LEU 3 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 1aw6A20 LEU 3 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 1aw6A20 LEU 3 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1aw6A20 LEU 4 H 0.00 -0.11 0.07 -0.55 8.37 7.78 1aw6A20 LEU 4 HA 0.00 0.25 0.65 -0.75 4.35 4.50 1aw6A20 LEU 4 HB2 0.00 -0.08 0.23 -0.04 1.64 1.75 1aw6A20 LEU 4 HB3 0.00 0.00 0.16 -0.04 1.64 1.76 1aw6A20 LEU 4 HG 0.00 0.03 0.02 -0.04 1.64 1.65 1aw6A20 LEU 4 HD13 0.00 0.04 -0.28 -0.04 0.93 0.65 1aw6A20 LEU 4 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1aw6A20 SER 5 H 0.00 0.05 0.12 -0.55 8.46 8.09 1aw6A20 SER 5 HA 0.00 -0.03 0.30 -0.75 4.49 4.01 1aw6A20 SER 5 HB2 -0.00 -0.11 -0.00 -0.04 3.95 3.79 1aw6A20 SER 5 HB3 -0.00 0.14 0.10 -0.04 3.93 4.13 1aw6A20 SER 6 H 0.01 -0.11 -0.58 -0.55 8.46 7.23 1aw6A20 SER 6 HA 0.01 -0.02 0.28 -0.75 4.49 4.01 1aw6A20 SER 6 HB2 0.01 -0.02 -0.06 -0.04 3.95 3.84 1aw6A20 SER 6 HB3 0.01 0.08 -0.60 -0.04 3.93 3.38 1aw6A20 ILE 7 H 0.02 0.02 -0.02 -0.55 8.25 7.72 1aw6A20 ILE 7 HA 0.03 0.06 0.55 -0.75 4.18 4.06 1aw6A20 ILE 7 HB 0.02 -0.06 0.11 -0.04 1.89 1.92 1aw6A20 ILE 7 HG12 0.01 0.21 -0.07 -0.04 1.49 1.60 1aw6A20 ILE 7 HG13 0.01 -0.21 -0.74 -0.04 1.21 0.24 1aw6A20 ILE 7 HG23 0.02 0.00 0.03 -0.04 0.93 0.94 1aw6A20 ILE 7 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1aw6A20 GLU 8 H 0.05 0.05 0.16 -0.55 8.60 8.31 1aw6A20 GLU 8 HA 0.02 0.13 0.36 -0.75 4.29 4.05 1aw6A20 GLU 8 HB2 0.02 -0.14 -0.44 -0.04 2.09 1.48 1aw6A20 GLU 8 HB3 0.02 -0.03 -0.10 -0.04 1.99 1.84 1aw6A20 GLU 8 HG2 0.01 0.01 0.21 -0.04 2.34 2.53 1aw6A20 GLU 8 HG3 0.01 0.07 0.14 -0.04 2.34 2.52 1aw6A20 GLN 9 H 0.06 -0.08 0.15 -0.55 8.47 8.06 1aw6A20 GLN 9 HA 0.02 0.07 0.30 -0.75 4.36 4.00 1aw6A20 GLN 9 HB2 0.10 -0.11 0.08 -0.04 2.15 2.19 1aw6A20 GLN 9 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 1aw6A20 GLN 9 HG2 0.22 0.03 -0.18 -0.04 2.40 2.44 1aw6A20 GLN 9 HG3 0.57 0.02 -0.11 -0.04 2.39 2.83 1aw6A20 GLN 9 HE21 0.12 0.06 -0.04 -0.04 6.97 7.07 1aw6A20 GLN 9 HE22 0.06 0.17 -0.02 -0.04 7.69 7.86 1aw6A20 ALA 10 H -0.05 0.15 0.22 -0.55 8.40 8.17 1aw6A20 ALA 10 HA -0.13 0.08 0.61 -0.75 4.34 4.15 1aw6A20 ALA 10 HB3 -0.05 0.06 0.02 -0.04 1.41 1.39 1aw6A20 CYS 11 H -0.26 0.07 0.15 -0.55 8.50 7.92 1aw6A20 CYS 11 HA -0.39 0.20 0.37 -0.75 4.58 4.01 1aw6A20 CYS 11 HB2 -0.21 -0.00 0.31 -0.04 2.97 3.03 1aw6A20 CYS 11 HB3 -0.60 0.06 0.21 -0.04 2.97 2.59 1aw6A20 ASP 12 H -0.12 0.31 0.18 -0.55 8.40 8.22 1aw6A20 ASP 12 HA -0.08 0.20 0.55 -0.75 4.63 4.54 1aw6A20 ASP 12 HB2 -0.05 0.13 0.13 -0.04 2.71 2.87 1aw6A20 ASP 12 HB3 -0.05 -0.10 0.29 -0.04 2.70 2.79 1aw6A20 ILE 13 H -0.09 0.07 0.01 -0.55 8.25 7.69 1aw6A20 ILE 13 HA -0.23 0.13 0.24 -0.75 4.18 3.57 1aw6A20 ILE 13 HB -0.02 -0.11 0.02 -0.04 1.89 1.74 1aw6A20 ILE 13 HG12 -0.11 -0.03 -0.08 -0.04 1.49 1.23 1aw6A20 ILE 13 HG13 -0.18 0.00 -0.06 -0.04 1.21 0.93 1aw6A20 ILE 13 HG23 -0.20 0.03 -0.26 -0.04 0.93 0.47 1aw6A20 ILE 13 HD13 -0.64 0.04 -0.01 -0.04 0.88 0.24 1aw6A20 CYS 14 H -0.08 0.02 -0.73 -0.55 8.50 7.16 1aw6A20 CYS 14 HA -0.04 0.08 0.51 -0.75 4.58 4.38 1aw6A20 CYS 14 HB2 -0.07 -0.03 -0.07 -0.04 2.97 2.77 1aw6A20 CYS 14 HB3 -0.03 0.15 -0.17 -0.04 2.97 2.88 1aw6A20 ARG 15 H -0.08 0.30 -0.12 -0.55 8.46 8.01 1aw6A20 ARG 15 HA -0.05 0.07 0.55 -0.75 4.34 4.16 1aw6A20 ARG 15 HB2 -0.07 0.11 0.27 -0.04 1.90 2.17 1aw6A20 ARG 15 HB3 -0.05 -0.01 0.06 -0.04 1.80 1.75 1aw6A20 ARG 15 HG2 -0.05 -0.03 0.04 -0.04 1.67 1.60 1aw6A20 ARG 15 HG3 -0.07 0.24 0.12 -0.04 1.67 1.92 1aw6A20 ARG 15 HD2 -0.05 0.01 -0.04 -0.04 3.22 3.09 1aw6A20 ARG 15 HD3 -0.06 -0.18 0.03 -0.04 3.22 2.97 1aw6A20 LEU 16 H -0.10 0.30 -0.18 -0.55 8.37 7.86 1aw6A20 LEU 16 HA -0.07 0.07 0.15 -0.75 4.35 3.75 1aw6A20 LEU 16 HB2 -0.15 -0.04 0.07 -0.04 1.64 1.48 1aw6A20 LEU 16 HB3 -0.11 0.04 -0.04 -0.04 1.64 1.49 1aw6A20 LEU 16 HG -0.09 0.01 -0.01 -0.04 1.64 1.50 1aw6A20 LEU 16 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.78 1aw6A20 LEU 16 HD23 -0.11 0.03 -0.07 -0.04 0.89 0.70 1aw6A20 LYS 17 H -0.12 0.23 -0.19 -0.55 8.42 7.78 1aw6A20 LYS 17 HA -0.07 0.08 0.35 -0.75 4.32 3.93 1aw6A20 LYS 17 HB2 -0.08 -0.04 -0.02 -0.04 1.87 1.68 1aw6A20 LYS 17 HB3 -0.06 -0.01 0.00 -0.04 1.79 1.68 1aw6A20 LYS 17 HG2 -0.23 -0.01 -0.02 -0.04 1.46 1.16 1aw6A20 LYS 17 HG3 -0.27 0.03 0.12 -0.04 1.46 1.31 1aw6A20 LYS 17 HD2 -0.82 -0.12 -0.02 -0.04 1.69 0.69 1aw6A20 LYS 17 HD3 -0.24 -0.04 -0.06 -0.04 1.68 1.29 1aw6A20 LYS 17 HE2 -0.67 -0.01 -0.04 -0.04 2.99 2.22 1aw6A20 LYS 17 HE3 -0.17 0.04 -0.02 -0.04 2.99 2.80 1aw6A20 LYS 18 H -0.05 0.13 -0.69 -0.55 8.42 7.25 1aw6A20 LYS 18 HA -0.02 0.11 0.39 -0.75 4.32 4.05 1aw6A20 LYS 18 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 1aw6A20 LYS 18 HB3 -0.01 -0.09 0.25 -0.04 1.79 1.89 1aw6A20 LYS 18 HG2 -0.02 -0.10 0.05 -0.04 1.46 1.35 1aw6A20 LYS 18 HG3 -0.02 0.06 0.10 -0.04 1.46 1.55 1aw6A20 LYS 18 HD2 -0.02 -0.10 0.01 -0.04 1.69 1.54 1aw6A20 LYS 18 HD3 -0.03 0.21 -0.03 -0.04 1.68 1.79 1aw6A20 LYS 18 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.85 1aw6A20 LYS 18 HE3 -0.02 0.10 -0.13 -0.04 2.99 2.90 1aw6A20 LEU 19 H -0.02 0.28 0.12 -0.55 8.37 8.21 1aw6A20 LEU 19 HA 0.02 0.24 0.74 -0.75 4.35 4.60 1aw6A20 LEU 19 HB2 0.02 -0.07 -0.03 -0.04 1.64 1.52 1aw6A20 LEU 19 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 1aw6A20 LEU 19 HG 0.11 -0.04 -0.02 -0.04 1.64 1.65 1aw6A20 LEU 19 HD13 0.03 0.05 -0.34 -0.04 0.93 0.63 1aw6A20 LEU 19 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 1aw6A20 LYS 20 H 0.04 0.13 0.13 -0.55 8.42 8.17 1aw6A20 LYS 20 HA 0.02 0.22 0.83 -0.75 4.32 4.63 1aw6A20 LYS 20 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 1aw6A20 LYS 20 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.70 1aw6A20 LYS 20 HG2 0.02 0.09 -0.07 -0.04 1.46 1.46 1aw6A20 LYS 20 HG3 0.02 0.03 0.00 -0.04 1.46 1.48 1aw6A20 LYS 20 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 1aw6A20 LYS 20 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 1aw6A20 LYS 20 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1aw6A20 LYS 20 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1aw6A20 CYS 21 H 0.02 0.31 0.04 -0.55 8.50 8.31 1aw6A20 CYS 21 HA 0.03 0.02 0.95 -0.75 4.58 4.84 1aw6A20 CYS 21 HB2 -0.01 0.04 -0.18 -0.04 2.97 2.78 1aw6A20 CYS 21 HB3 -0.01 0.19 0.20 -0.04 2.97 3.31 1aw6A20 SER 22 H 0.03 0.13 -0.03 -0.55 8.46 8.05 1aw6A20 SER 22 HA 0.03 0.14 0.48 -0.75 4.49 4.39 1aw6A20 SER 22 HB2 0.03 0.14 -0.04 -0.04 3.95 4.04 1aw6A20 SER 22 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 1aw6A20 LYS 23 H 0.07 -0.24 -0.48 -0.55 8.42 7.22 1aw6A20 LYS 23 HA 0.15 -0.09 0.22 -0.75 4.32 3.84 1aw6A20 LYS 23 HB2 0.06 0.45 0.04 -0.04 1.87 2.39 1aw6A20 LYS 23 HB3 0.10 -0.05 0.11 -0.04 1.79 1.92 1aw6A20 LYS 23 HG2 0.08 0.04 -0.04 -0.04 1.46 1.49 1aw6A20 LYS 23 HG3 0.04 0.15 -0.06 -0.04 1.46 1.55 1aw6A20 LYS 23 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 1aw6A20 LYS 23 HD3 0.05 -0.11 -0.08 -0.04 1.68 1.50 1aw6A20 LYS 23 HE2 0.01 0.09 0.06 -0.04 2.99 3.12 1aw6A20 LYS 23 HE3 0.02 -0.00 0.04 -0.04 2.99 3.00 1aw6A20 GLU 24 H 0.24 0.05 0.03 -0.55 8.60 8.37 1aw6A20 GLU 24 HA 0.04 0.27 0.74 -0.75 4.29 4.59 1aw6A20 GLU 24 HB2 0.03 0.07 -0.04 -0.04 2.09 2.11 1aw6A20 GLU 24 HB3 0.04 0.14 -0.22 -0.04 1.99 1.91 1aw6A20 GLU 24 HG2 0.06 -0.14 -0.17 -0.04 2.34 2.05 1aw6A20 GLU 24 HG3 0.09 -0.21 0.03 -0.04 2.34 2.20 1aw6A20 LYS 25 H -0.01 0.23 0.05 -0.55 8.42 8.13 1aw6A20 LYS 25 HA -0.09 0.19 0.71 -0.75 4.32 4.38 1aw6A20 LYS 25 HB2 -0.08 0.02 0.01 -0.04 1.87 1.78 1aw6A20 LYS 25 HB3 -0.14 0.02 -0.04 -0.04 1.79 1.59 1aw6A20 LYS 25 HG2 -0.49 0.06 -0.32 -0.04 1.46 0.67 1aw6A20 LYS 25 HG3 -0.14 -0.06 -0.35 -0.04 1.46 0.86 1aw6A20 LYS 25 HD2 -0.11 0.04 -0.08 -0.04 1.69 1.50 1aw6A20 LYS 25 HD3 -0.17 -0.00 -0.07 -0.04 1.68 1.40 1aw6A20 LYS 25 HE2 -0.16 0.02 -0.13 -0.04 2.99 2.69 1aw6A20 LYS 25 HE3 -0.15 0.02 -0.07 -0.04 2.99 2.76 1aw6A20 PRO 26 HA -0.07 0.06 0.36 -0.51 4.44 4.29 1aw6A20 PRO 26 HB2 0.05 0.04 -0.06 -0.04 2.28 2.27 1aw6A20 PRO 26 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 1aw6A20 PRO 26 HG2 0.04 -0.18 0.16 -0.04 2.03 2.00 1aw6A20 PRO 26 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1aw6A20 PRO 26 HD2 0.01 0.17 0.42 -0.04 3.68 4.23 1aw6A20 PRO 26 HD3 -0.01 0.09 0.16 -0.04 3.65 3.86 1aw6A20 LYS 27 H 0.07 0.22 -0.01 -0.55 8.42 8.14 1aw6A20 LYS 27 HA 0.22 0.08 0.82 -0.75 4.32 4.68 1aw6A20 LYS 27 HB2 0.08 0.10 0.01 -0.04 1.87 2.02 1aw6A20 LYS 27 HB3 0.13 -0.21 0.07 -0.04 1.79 1.74 1aw6A20 LYS 27 HG2 0.11 0.02 -0.01 -0.04 1.46 1.54 1aw6A20 LYS 27 HG3 0.09 -0.08 -0.14 -0.04 1.46 1.29 1aw6A20 LYS 27 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1aw6A20 LYS 27 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 1aw6A20 LYS 27 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1aw6A20 LYS 27 HE3 0.08 0.07 0.02 -0.04 2.99 3.12 1aw6A20 CYS 28 H 0.17 0.07 0.15 -0.55 8.50 8.34 1aw6A20 CYS 28 HA 0.11 0.13 0.49 -0.75 4.58 4.56 1aw6A20 CYS 28 HB2 0.08 -0.10 0.20 -0.04 2.97 3.10 1aw6A20 CYS 28 HB3 0.08 0.03 0.20 -0.04 2.97 3.24 1aw6A20 ALA 29 H 0.05 0.10 0.11 -0.55 8.40 8.12 1aw6A20 ALA 29 HA 0.01 0.20 0.46 -0.75 4.34 4.26 1aw6A20 ALA 29 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1aw6A20 LYS 30 H 0.06 0.01 -0.19 -0.55 8.42 7.74 1aw6A20 LYS 30 HA -0.02 0.18 0.23 -0.75 4.32 3.95 1aw6A20 LYS 30 HB2 0.14 0.11 0.03 -0.04 1.87 2.12 1aw6A20 LYS 30 HB3 0.12 -0.01 0.11 -0.04 1.79 1.97 1aw6A20 LYS 30 HG2 0.30 -0.17 -0.10 -0.04 1.46 1.45 1aw6A20 LYS 30 HG3 0.71 0.05 -0.51 -0.04 1.46 1.67 1aw6A20 LYS 30 HD2 0.17 -0.02 -0.13 -0.04 1.69 1.66 1aw6A20 LYS 30 HD3 0.43 0.06 -0.17 -0.04 1.68 1.95 1aw6A20 LYS 30 HE2 0.21 0.06 -0.04 -0.04 2.99 3.18 1aw6A20 LYS 30 HE3 0.27 0.02 -0.04 -0.04 2.99 3.20 1aw6A20 CYS 31 H 0.15 0.05 -0.22 -0.55 8.50 7.93 1aw6A20 CYS 31 HA 0.28 0.16 0.43 -0.75 4.58 4.70 1aw6A20 CYS 31 HB2 0.18 0.02 0.07 -0.04 2.97 3.20 1aw6A20 CYS 31 HB3 0.29 0.03 -0.04 -0.04 2.97 3.21 1aw6A20 LEU 32 H 0.02 0.21 -0.43 -0.55 8.37 7.62 1aw6A20 LEU 32 HA -0.04 0.04 0.41 -0.75 4.35 4.00 1aw6A20 LEU 32 HB2 0.01 0.09 0.05 -0.04 1.64 1.74 1aw6A20 LEU 32 HB3 -0.03 0.19 0.07 -0.04 1.64 1.83 1aw6A20 LEU 32 HG -0.01 -0.03 0.02 -0.04 1.64 1.59 1aw6A20 LEU 32 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.84 1aw6A20 LEU 32 HD23 -0.04 -0.00 0.00 -0.04 0.89 0.81 1aw6A20 LYS 33 H -0.16 0.12 -0.61 -0.55 8.42 7.21 1aw6A20 LYS 33 HA -0.15 0.06 0.27 -0.75 4.32 3.75 1aw6A20 LYS 33 HB2 -0.22 0.08 0.13 -0.04 1.87 1.81 1aw6A20 LYS 33 HB3 -0.18 -0.02 0.02 -0.04 1.79 1.57 1aw6A20 LYS 33 HG2 -0.07 0.13 0.02 -0.04 1.46 1.50 1aw6A20 LYS 33 HG3 -0.06 -0.14 -0.12 -0.04 1.46 1.09 1aw6A20 LYS 33 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.58 1aw6A20 LYS 33 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1aw6A20 LYS 33 HE2 -0.10 0.04 0.04 -0.04 2.99 2.93 1aw6A20 LYS 33 HE3 -0.05 -0.01 0.00 -0.04 2.99 2.88 1aw6A20 ASN 34 H -0.59 0.21 -0.41 -0.55 8.53 7.20 1aw6A20 ASN 34 HA -0.49 0.19 0.82 -0.75 4.76 4.53 1aw6A20 ASN 34 HB2 -2.85 0.00 0.00 -0.04 2.88 -0.01 1aw6A20 ASN 34 HB3 -2.32 -0.02 0.03 -0.04 2.79 0.44 1aw6A20 ASN 34 HD21 -0.77 0.03 -0.12 -0.04 7.03 6.13 1aw6A20 ASN 34 HD22 -0.26 -0.02 -0.08 -0.04 7.74 7.34 1aw6A20 ASN 35 H -0.30 0.23 -0.30 -0.55 8.53 7.62 1aw6A20 ASN 35 HA -0.07 -0.05 0.37 -0.75 4.76 4.27 1aw6A20 ASN 35 HB2 -0.07 0.00 0.03 -0.04 2.88 2.80 1aw6A20 ASN 35 HB3 -0.08 0.13 -0.01 -0.04 2.79 2.78 1aw6A20 ASN 35 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 1aw6A20 ASN 35 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 1aw6A20 TRP 36 H 0.11 0.18 0.06 -0.55 7.97 7.77 1aw6A20 TRP 36 HA 0.01 0.29 0.82 -0.75 4.62 4.99 1aw6A20 TRP 36 HB2 0.01 -0.19 0.04 -0.04 3.23 3.04 1aw6A20 TRP 36 HB3 0.00 -0.15 -0.01 -0.04 3.23 3.03 1aw6A20 TRP 36 HD1 0.00 0.25 -0.09 -0.04 7.22 7.34 1aw6A20 TRP 36 HE1 -0.00 0.04 -0.02 -0.04 10.20 10.18 1aw6A20 TRP 36 HE3 -0.00 -0.23 -0.25 -0.04 7.59 7.06 1aw6A20 TRP 36 HZ2 -0.00 0.04 -0.04 -0.04 7.44 7.40 1aw6A20 TRP 36 HZ3 -0.00 -0.10 -0.20 -0.04 7.13 6.78 1aw6A20 TRP 36 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.10 1aw6A20 GLU 37 H 0.17 0.17 0.04 -0.55 8.60 8.43 1aw6A20 GLU 37 HA 0.10 0.25 0.59 -0.75 4.29 4.48 1aw6A20 GLU 37 HB2 0.07 0.08 0.01 -0.04 2.09 2.20 1aw6A20 GLU 37 HB3 0.03 -0.03 0.16 -0.04 1.99 2.10 1aw6A20 GLU 37 HG2 0.03 -0.07 0.08 -0.04 2.34 2.34 1aw6A20 GLU 37 HG3 0.04 0.06 -0.02 -0.04 2.34 2.39 1aw6A20 CYS 38 H 0.15 0.32 -0.33 -0.55 8.50 8.09 1aw6A20 CYS 38 HA 0.06 -0.22 0.42 -0.75 4.58 4.09 1aw6A20 CYS 38 HB2 0.16 -0.12 0.13 -0.04 2.97 3.10 1aw6A20 CYS 38 HB3 0.16 0.15 0.08 -0.04 2.97 3.31 1aw6A20 ARG 39 H 0.00 -0.12 0.40 -0.55 8.46 8.19 1aw6A20 ARG 39 HA 0.10 0.29 0.89 -0.75 4.34 4.85 1aw6A20 ARG 39 HB2 0.02 0.15 0.14 -0.04 1.90 2.17 1aw6A20 ARG 39 HB3 -0.02 -0.17 0.24 -0.04 1.80 1.81 1aw6A20 ARG 39 HG2 -0.01 -0.03 -0.05 -0.04 1.67 1.54 1aw6A20 ARG 39 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 1aw6A20 ARG 39 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 1aw6A20 ARG 39 HD3 0.01 0.05 0.01 -0.04 3.22 3.24 1aw6A20 TYR 40 H 0.13 0.29 0.10 -0.55 8.29 8.26 1aw6A20 TYR 40 HA 0.01 0.02 0.75 -0.75 4.56 4.58 1aw6A20 TYR 40 HB2 0.01 0.04 -0.04 -0.04 3.06 3.02 1aw6A20 TYR 40 HB3 0.01 0.01 -0.13 -0.04 2.98 2.82 1aw6A20 TYR 40 HD2 0.01 -0.01 -0.22 -0.04 7.15 6.89 1aw6A20 TYR 40 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 1aw6A20 SER 41 H -0.05 0.11 0.02 -0.55 8.46 7.99 1aw6A20 SER 41 HA 0.01 0.03 0.32 -0.75 4.49 4.10 1aw6A20 SER 41 HB2 -0.01 -0.22 0.22 -0.04 3.95 3.90 1aw6A20 SER 41 HB3 0.01 0.02 -0.00 -0.04 3.93 3.91 1aw6A20 PRO 42 HA 0.04 0.07 0.30 -0.51 4.44 4.35 1aw6A20 PRO 42 HB2 0.07 -0.01 0.05 -0.04 2.28 2.35 1aw6A20 PRO 42 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 1aw6A20 PRO 42 HG2 0.20 0.05 -0.03 -0.04 2.03 2.21 1aw6A20 PRO 42 HG3 0.09 -0.01 0.03 -0.04 2.03 2.10 1aw6A20 PRO 42 HD2 0.26 0.09 -0.43 -0.04 3.68 3.57 1aw6A20 PRO 42 HD3 0.11 -0.10 0.06 -0.04 3.65 3.68 1aw6A20 LYS 43 H 0.03 0.19 -0.00 -0.55 8.42 8.09 1aw6A20 LYS 43 HA 0.03 0.12 0.34 -0.75 4.32 4.05 1aw6A20 LYS 43 HB2 0.02 0.26 0.02 -0.04 1.87 2.14 1aw6A20 LYS 43 HB3 0.02 -0.08 -0.44 -0.04 1.79 1.25 1aw6A20 LYS 43 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 1aw6A20 LYS 43 HG3 0.01 -0.01 0.04 -0.04 1.46 1.46 1aw6A20 LYS 43 HD2 0.01 0.04 -0.03 -0.04 1.69 1.68 1aw6A20 LYS 43 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1aw6A20 LYS 43 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1aw6A20 LYS 43 HE3 0.01 0.00 0.01 -0.04 2.99 2.97