============================================================================= 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 9.850 5.717 -3.529 -99.200 -91.000 TRP6 36 1.020 8.178 5.971 -5.162 -99.200 -91.000 TYR 40 0.840 1.300 -3.635 1.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw6A13 MET 1 HA -0.00 -0.12 0.24 -0.75 4.52 3.89 1aw6A13 MET 1 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1aw6A13 MET 1 HB3 -0.00 0.00 -0.04 -0.04 2.03 1.95 1aw6A13 MET 1 HG2 -0.00 0.03 0.02 -0.04 2.63 2.63 1aw6A13 MET 1 HG3 -0.00 -0.03 0.02 -0.04 2.56 2.51 1aw6A13 MET 1 HE3 -0.00 0.04 -0.06 -0.04 2.10 2.04 1aw6A13 LYS 2 H -0.00 0.08 0.11 -0.55 8.42 8.05 1aw6A13 LYS 2 HA -0.00 0.15 0.79 -0.75 4.32 4.51 1aw6A13 LYS 2 HB2 -0.00 0.01 0.12 -0.04 1.87 1.96 1aw6A13 LYS 2 HB3 -0.00 0.09 0.10 -0.04 1.79 1.94 1aw6A13 LYS 2 HG2 -0.00 0.14 0.10 -0.04 1.46 1.66 1aw6A13 LYS 2 HG3 -0.00 -0.20 0.17 -0.04 1.46 1.39 1aw6A13 LYS 2 HD2 -0.00 0.03 0.05 -0.04 1.69 1.72 1aw6A13 LYS 2 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 1aw6A13 LYS 2 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1aw6A13 LYS 2 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1aw6A13 LEU 3 H -0.00 0.16 0.15 -0.55 8.37 8.13 1aw6A13 LEU 3 HA -0.00 0.21 0.73 -0.75 4.35 4.53 1aw6A13 LEU 3 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.70 1aw6A13 LEU 3 HB3 -0.00 -0.00 0.20 -0.04 1.64 1.80 1aw6A13 LEU 3 HG -0.00 0.01 0.02 -0.04 1.64 1.63 1aw6A13 LEU 3 HD13 -0.00 0.00 -0.24 -0.04 0.93 0.65 1aw6A13 LEU 3 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 1aw6A13 LEU 4 H -0.00 0.16 -0.58 -0.55 8.37 7.40 1aw6A13 LEU 4 HA -0.01 0.11 0.64 -0.75 4.35 4.34 1aw6A13 LEU 4 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 1aw6A13 LEU 4 HB3 -0.00 0.16 -0.24 -0.04 1.64 1.51 1aw6A13 LEU 4 HG -0.00 -0.11 -0.04 -0.04 1.64 1.45 1aw6A13 LEU 4 HD13 -0.00 -0.00 -0.15 -0.04 0.93 0.73 1aw6A13 LEU 4 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1aw6A13 SER 5 H -0.01 0.20 0.09 -0.55 8.46 8.20 1aw6A13 SER 5 HA -0.01 0.07 0.53 -0.75 4.49 4.33 1aw6A13 SER 5 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.05 1aw6A13 SER 5 HB3 -0.00 0.10 0.01 -0.04 3.93 4.00 1aw6A13 SER 6 H -0.01 0.01 0.13 -0.55 8.46 8.04 1aw6A13 SER 6 HA -0.01 0.06 0.36 -0.75 4.49 4.14 1aw6A13 SER 6 HB2 -0.01 -0.04 -0.48 -0.04 3.95 3.38 1aw6A13 SER 6 HB3 -0.01 0.12 0.09 -0.04 3.93 4.09 1aw6A13 ILE 7 H -0.01 0.10 0.09 -0.55 8.25 7.88 1aw6A13 ILE 7 HA -0.02 0.00 0.43 -0.75 4.18 3.84 1aw6A13 ILE 7 HB -0.02 0.03 -0.03 -0.04 1.89 1.83 1aw6A13 ILE 7 HG12 -0.01 -0.15 -0.67 -0.04 1.49 0.62 1aw6A13 ILE 7 HG13 -0.01 -0.02 -0.16 -0.04 1.21 0.98 1aw6A13 ILE 7 HG23 -0.01 -0.01 0.13 -0.04 0.93 0.99 1aw6A13 ILE 7 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.79 1aw6A13 GLU 8 H -0.03 0.19 0.02 -0.55 8.60 8.23 1aw6A13 GLU 8 HA -0.03 0.16 0.77 -0.75 4.29 4.44 1aw6A13 GLU 8 HB2 -0.04 -0.11 0.19 -0.04 2.09 2.09 1aw6A13 GLU 8 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 1aw6A13 GLU 8 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.27 1aw6A13 GLU 8 HG3 -0.02 -0.09 -0.48 -0.04 2.34 1.71 1aw6A13 GLN 9 H -0.06 0.03 0.13 -0.55 8.47 8.03 1aw6A13 GLN 9 HA -0.12 0.19 0.23 -0.75 4.36 3.91 1aw6A13 GLN 9 HB2 -0.09 -0.02 0.16 -0.04 2.15 2.17 1aw6A13 GLN 9 HB3 -0.15 -0.01 0.15 -0.04 2.02 1.96 1aw6A13 GLN 9 HG2 -0.29 0.05 0.09 -0.04 2.40 2.21 1aw6A13 GLN 9 HG3 -0.10 0.05 0.04 -0.04 2.39 2.34 1aw6A13 GLN 9 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 1aw6A13 GLN 9 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 1aw6A13 ALA 10 H -0.31 0.07 0.11 -0.55 8.40 7.72 1aw6A13 ALA 10 HA -0.18 -0.06 0.43 -0.75 4.34 3.77 1aw6A13 ALA 10 HB3 -0.06 0.08 0.22 -0.04 1.41 1.61 1aw6A13 CYS 11 H -0.04 -0.01 0.17 -0.55 8.50 8.08 1aw6A13 CYS 11 HA 0.02 0.34 0.40 -0.75 4.58 4.59 1aw6A13 CYS 11 HB2 0.20 -0.11 0.31 -0.04 2.97 3.33 1aw6A13 CYS 11 HB3 0.32 0.07 0.18 -0.04 2.97 3.50 1aw6A13 ASP 12 H 0.06 0.27 0.27 -0.55 8.40 8.45 1aw6A13 ASP 12 HA -0.02 0.23 0.48 -0.75 4.63 4.57 1aw6A13 ASP 12 HB2 0.02 -0.04 0.18 -0.04 2.71 2.82 1aw6A13 ASP 12 HB3 -0.02 0.00 0.10 -0.04 2.70 2.74 1aw6A13 ILE 13 H -0.00 0.02 0.01 -0.55 8.25 7.73 1aw6A13 ILE 13 HA -0.20 0.16 0.48 -0.75 4.18 3.87 1aw6A13 ILE 13 HB 0.04 -0.12 0.02 -0.04 1.89 1.79 1aw6A13 ILE 13 HG12 -0.10 -0.03 -0.08 -0.04 1.49 1.24 1aw6A13 ILE 13 HG13 -0.13 -0.02 -0.07 -0.04 1.21 0.95 1aw6A13 ILE 13 HG23 -0.13 0.03 -0.26 -0.04 0.93 0.53 1aw6A13 ILE 13 HD13 -0.73 0.05 -0.00 -0.04 0.88 0.16 1aw6A13 CYS 14 H -0.00 0.09 -0.57 -0.55 8.50 7.47 1aw6A13 CYS 14 HA 0.00 0.07 0.43 -0.75 4.58 4.33 1aw6A13 CYS 14 HB2 0.01 0.03 -0.02 -0.04 2.97 2.95 1aw6A13 CYS 14 HB3 0.01 0.17 -0.14 -0.04 2.97 2.96 1aw6A13 ARG 15 H -0.02 0.28 -0.13 -0.55 8.46 8.04 1aw6A13 ARG 15 HA -0.02 0.11 0.56 -0.75 4.34 4.24 1aw6A13 ARG 15 HB2 -0.03 0.03 0.00 -0.04 1.90 1.86 1aw6A13 ARG 15 HB3 -0.03 0.04 0.08 -0.04 1.80 1.86 1aw6A13 ARG 15 HG2 -0.03 0.11 0.05 -0.04 1.67 1.77 1aw6A13 ARG 15 HG3 -0.03 -0.06 0.24 -0.04 1.67 1.78 1aw6A13 ARG 15 HD2 -0.03 -0.23 0.18 -0.04 3.22 3.10 1aw6A13 ARG 15 HD3 -0.04 0.02 0.12 -0.04 3.22 3.28 1aw6A13 LEU 16 H -0.06 0.30 -0.22 -0.55 8.37 7.83 1aw6A13 LEU 16 HA -0.05 0.07 0.17 -0.75 4.35 3.78 1aw6A13 LEU 16 HB2 -0.13 -0.03 0.13 -0.04 1.64 1.56 1aw6A13 LEU 16 HB3 -0.10 0.02 -0.02 -0.04 1.64 1.51 1aw6A13 LEU 16 HG -0.07 0.09 0.09 -0.04 1.64 1.70 1aw6A13 LEU 16 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.74 1aw6A13 LEU 16 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 1aw6A13 LYS 17 H -0.10 0.25 -0.20 -0.55 8.42 7.82 1aw6A13 LYS 17 HA -0.05 0.08 0.35 -0.75 4.32 3.95 1aw6A13 LYS 17 HB2 -0.12 0.22 0.11 -0.04 1.87 2.04 1aw6A13 LYS 17 HB3 -0.01 -0.03 -0.17 -0.04 1.79 1.54 1aw6A13 LYS 17 HG2 -0.14 -0.01 -0.03 -0.04 1.46 1.24 1aw6A13 LYS 17 HG3 -0.31 -0.06 -0.01 -0.04 1.46 1.04 1aw6A13 LYS 17 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 1aw6A13 LYS 17 HD3 -0.00 0.04 0.01 -0.04 1.68 1.68 1aw6A13 LYS 17 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1aw6A13 LYS 17 HE3 0.27 -0.03 -0.03 -0.04 2.99 3.17 1aw6A13 LYS 18 H -0.03 0.12 -0.70 -0.55 8.42 7.26 1aw6A13 LYS 18 HA -0.01 0.12 0.38 -0.75 4.32 4.06 1aw6A13 LYS 18 HB2 -0.00 0.15 0.03 -0.04 1.87 2.01 1aw6A13 LYS 18 HB3 0.00 -0.10 0.22 -0.04 1.79 1.87 1aw6A13 LYS 18 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.37 1aw6A13 LYS 18 HG3 -0.01 0.23 0.03 -0.04 1.46 1.67 1aw6A13 LYS 18 HD2 -0.01 0.05 -0.05 -0.04 1.69 1.64 1aw6A13 LYS 18 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.57 1aw6A13 LYS 18 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.89 1aw6A13 LYS 18 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 1aw6A13 LEU 19 H 0.01 0.31 0.12 -0.55 8.37 8.27 1aw6A13 LEU 19 HA 0.04 0.24 0.79 -0.75 4.35 4.66 1aw6A13 LEU 19 HB2 0.09 -0.04 -0.05 -0.04 1.64 1.60 1aw6A13 LEU 19 HB3 0.09 0.01 0.05 -0.04 1.64 1.75 1aw6A13 LEU 19 HG 0.02 -0.06 -0.39 -0.04 1.64 1.17 1aw6A13 LEU 19 HD13 0.09 0.00 -0.22 -0.04 0.93 0.76 1aw6A13 LEU 19 HD23 0.11 0.05 -0.14 -0.04 0.89 0.87 1aw6A13 LYS 20 H 0.05 0.14 0.13 -0.55 8.42 8.19 1aw6A13 LYS 20 HA 0.03 0.19 0.61 -0.75 4.32 4.39 1aw6A13 LYS 20 HB2 0.03 -0.02 0.02 -0.04 1.87 1.86 1aw6A13 LYS 20 HB3 0.03 0.11 0.05 -0.04 1.79 1.94 1aw6A13 LYS 20 HG2 0.05 -0.05 0.18 -0.04 1.46 1.60 1aw6A13 LYS 20 HG3 0.04 -0.10 -0.02 -0.04 1.46 1.34 1aw6A13 LYS 20 HD2 0.04 0.06 0.04 -0.04 1.69 1.79 1aw6A13 LYS 20 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 1aw6A13 LYS 20 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1aw6A13 LYS 20 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 1aw6A13 CYS 21 H 0.02 0.28 0.08 -0.55 8.50 8.33 1aw6A13 CYS 21 HA 0.05 0.06 1.00 -0.75 4.58 4.94 1aw6A13 CYS 21 HB2 0.04 0.08 -0.29 -0.04 2.97 2.75 1aw6A13 CYS 21 HB3 0.01 0.15 0.14 -0.04 2.97 3.23 1aw6A13 SER 22 H 0.03 0.18 0.04 -0.55 8.46 8.17 1aw6A13 SER 22 HA 0.02 0.17 0.56 -0.75 4.49 4.49 1aw6A13 SER 22 HB2 0.03 0.09 0.04 -0.04 3.95 4.06 1aw6A13 SER 22 HB3 0.02 0.09 0.13 -0.04 3.93 4.13 1aw6A13 LYS 23 H 0.06 -0.12 -0.49 -0.55 8.42 7.32 1aw6A13 LYS 23 HA 0.12 -0.06 0.29 -0.75 4.32 3.91 1aw6A13 LYS 23 HB2 -0.13 -0.12 0.14 -0.04 1.87 1.71 1aw6A13 LYS 23 HB3 -0.03 0.12 -0.28 -0.04 1.79 1.56 1aw6A13 LYS 23 HG2 0.02 0.36 0.22 -0.04 1.46 2.02 1aw6A13 LYS 23 HG3 0.00 -0.06 0.14 -0.04 1.46 1.50 1aw6A13 LYS 23 HD2 -0.01 0.06 -0.02 -0.04 1.69 1.68 1aw6A13 LYS 23 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 1aw6A13 LYS 23 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1aw6A13 LYS 23 HE3 -0.13 -0.15 0.01 -0.04 2.99 2.69 1aw6A13 GLU 24 H 0.08 -0.16 -0.43 -0.55 8.60 7.55 1aw6A13 GLU 24 HA 0.08 0.17 0.55 -0.75 4.29 4.34 1aw6A13 GLU 24 HB2 0.04 0.16 -0.07 -0.04 2.09 2.19 1aw6A13 GLU 24 HB3 0.04 0.08 0.05 -0.04 1.99 2.12 1aw6A13 GLU 24 HG2 0.06 -0.18 0.08 -0.04 2.34 2.25 1aw6A13 GLU 24 HG3 0.06 -0.18 0.07 -0.04 2.34 2.25 1aw6A13 LYS 25 H 0.04 0.18 0.06 -0.55 8.42 8.15 1aw6A13 LYS 25 HA -0.09 0.15 0.42 -0.75 4.32 4.03 1aw6A13 LYS 25 HB2 0.02 -0.01 -0.03 -0.04 1.87 1.80 1aw6A13 LYS 25 HB3 -0.08 0.01 -0.02 -0.04 1.79 1.66 1aw6A13 LYS 25 HG2 0.14 0.07 -0.25 -0.04 1.46 1.37 1aw6A13 LYS 25 HG3 0.21 0.07 -0.38 -0.04 1.46 1.33 1aw6A13 LYS 25 HD2 0.13 -0.01 -0.04 -0.04 1.69 1.72 1aw6A13 LYS 25 HD3 0.32 0.02 -0.04 -0.04 1.68 1.93 1aw6A13 LYS 25 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 1aw6A13 LYS 25 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1aw6A13 PRO 26 HA -0.23 0.08 0.33 -0.51 4.44 4.11 1aw6A13 PRO 26 HB2 -0.12 0.05 -0.06 -0.04 2.28 2.11 1aw6A13 PRO 26 HB3 -0.10 0.04 0.10 -0.04 2.02 2.02 1aw6A13 PRO 26 HG2 -0.05 -0.15 0.15 -0.04 2.03 1.94 1aw6A13 PRO 26 HG3 -0.04 0.07 0.09 -0.04 2.03 2.10 1aw6A13 PRO 26 HD2 -0.03 0.17 0.45 -0.04 3.68 4.23 1aw6A13 PRO 26 HD3 -0.04 0.08 0.17 -0.04 3.65 3.82 1aw6A13 LYS 27 H -0.05 0.23 0.00 -0.55 8.42 8.05 1aw6A13 LYS 27 HA -0.00 0.09 0.89 -0.75 4.32 4.54 1aw6A13 LYS 27 HB2 0.05 -0.14 0.00 -0.04 1.87 1.75 1aw6A13 LYS 27 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 1aw6A13 LYS 27 HG2 -0.01 0.07 -0.00 -0.04 1.46 1.48 1aw6A13 LYS 27 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 1aw6A13 LYS 27 HD2 -0.00 0.06 -0.02 -0.04 1.69 1.68 1aw6A13 LYS 27 HD3 -0.00 -0.03 -0.17 -0.04 1.68 1.43 1aw6A13 LYS 27 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1aw6A13 LYS 27 HE3 -0.02 0.04 0.03 -0.04 2.99 2.99 1aw6A13 CYS 28 H 0.13 0.06 0.09 -0.55 8.50 8.23 1aw6A13 CYS 28 HA 0.08 0.17 0.42 -0.75 4.58 4.50 1aw6A13 CYS 28 HB2 0.09 -0.12 0.22 -0.04 2.97 3.12 1aw6A13 CYS 28 HB3 0.11 -0.00 0.20 -0.04 2.97 3.24 1aw6A13 ALA 29 H 0.05 0.11 0.14 -0.55 8.40 8.15 1aw6A13 ALA 29 HA 0.00 0.20 0.51 -0.75 4.34 4.30 1aw6A13 ALA 29 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1aw6A13 LYS 30 H 0.06 0.03 -0.17 -0.55 8.42 7.79 1aw6A13 LYS 30 HA -0.03 0.19 0.25 -0.75 4.32 3.98 1aw6A13 LYS 30 HB2 0.09 0.10 0.04 -0.04 1.87 2.06 1aw6A13 LYS 30 HB3 0.12 -0.03 0.11 -0.04 1.79 1.94 1aw6A13 LYS 30 HG2 0.27 -0.00 -0.12 -0.04 1.46 1.57 1aw6A13 LYS 30 HG3 0.56 -0.01 -0.49 -0.04 1.46 1.48 1aw6A13 LYS 30 HD2 0.21 -0.00 -0.03 -0.04 1.69 1.83 1aw6A13 LYS 30 HD3 0.55 0.06 -0.12 -0.04 1.68 2.12 1aw6A13 LYS 30 HE2 0.23 0.05 -0.06 -0.04 2.99 3.16 1aw6A13 LYS 30 HE3 -0.00 -0.07 0.03 -0.04 2.99 2.90 1aw6A13 CYS 31 H 0.15 0.05 -0.22 -0.55 8.50 7.94 1aw6A13 CYS 31 HA 0.30 0.18 0.60 -0.75 4.58 4.90 1aw6A13 CYS 31 HB2 0.15 0.04 0.06 -0.04 2.97 3.18 1aw6A13 CYS 31 HB3 0.29 -0.00 -0.04 -0.04 2.97 3.17 1aw6A13 LEU 32 H 0.00 0.20 -0.44 -0.55 8.37 7.59 1aw6A13 LEU 32 HA -0.06 0.03 0.35 -0.75 4.35 3.92 1aw6A13 LEU 32 HB2 -0.02 0.10 0.07 -0.04 1.64 1.75 1aw6A13 LEU 32 HB3 -0.04 0.21 0.12 -0.04 1.64 1.89 1aw6A13 LEU 32 HG -0.03 -0.03 0.05 -0.04 1.64 1.58 1aw6A13 LEU 32 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1aw6A13 LEU 32 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.70 1aw6A13 LYS 33 H -0.17 0.07 -0.63 -0.55 8.42 7.13 1aw6A13 LYS 33 HA -0.15 0.07 0.24 -0.75 4.32 3.72 1aw6A13 LYS 33 HB2 -0.22 0.05 0.11 -0.04 1.87 1.77 1aw6A13 LYS 33 HB3 -0.19 0.00 -0.00 -0.04 1.79 1.56 1aw6A13 LYS 33 HG2 -0.08 -0.01 -0.02 -0.04 1.46 1.32 1aw6A13 LYS 33 HG3 -0.07 0.04 -0.11 -0.04 1.46 1.28 1aw6A13 LYS 33 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.53 1aw6A13 LYS 33 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 1aw6A13 LYS 33 HE2 -0.10 0.05 0.02 -0.04 2.99 2.92 1aw6A13 LYS 33 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.89 1aw6A13 ASN 34 H -0.61 0.19 -0.42 -0.55 8.53 7.14 1aw6A13 ASN 34 HA -0.50 0.18 0.73 -0.75 4.76 4.42 1aw6A13 ASN 34 HB2 -2.90 0.02 0.03 -0.04 2.88 -0.01 1aw6A13 ASN 34 HB3 -2.36 -0.01 0.01 -0.04 2.79 0.39 1aw6A13 ASN 34 HD21 -0.79 0.06 -0.07 -0.04 7.03 6.19 1aw6A13 ASN 34 HD22 -0.24 -0.02 -0.07 -0.04 7.74 7.37 1aw6A13 ASN 35 H -0.32 0.23 -0.37 -0.55 8.53 7.53 1aw6A13 ASN 35 HA -0.08 -0.04 0.36 -0.75 4.76 4.24 1aw6A13 ASN 35 HB2 -0.07 -0.01 0.04 -0.04 2.88 2.79 1aw6A13 ASN 35 HB3 -0.11 0.12 -0.18 -0.04 2.79 2.58 1aw6A13 ASN 35 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 1aw6A13 ASN 35 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1aw6A13 TRP 36 H 0.08 0.19 0.03 -0.55 7.97 7.72 1aw6A13 TRP 36 HA 0.00 0.30 0.83 -0.75 4.62 5.00 1aw6A13 TRP 36 HB2 0.01 -0.18 0.05 -0.04 3.23 3.07 1aw6A13 TRP 36 HB3 0.01 -0.15 -0.01 -0.04 3.23 3.05 1aw6A13 TRP 36 HD1 0.00 0.26 -0.01 -0.04 7.22 7.43 1aw6A13 TRP 36 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 1aw6A13 TRP 36 HE3 0.01 -0.24 -0.19 -0.04 7.59 7.13 1aw6A13 TRP 36 HZ2 0.01 0.04 -0.03 -0.04 7.44 7.41 1aw6A13 TRP 36 HZ3 0.01 -0.10 -0.21 -0.04 7.13 6.79 1aw6A13 TRP 36 HH2 0.01 0.02 -0.06 -0.04 7.19 7.11 1aw6A13 GLU 37 H 0.18 0.18 0.02 -0.55 8.60 8.44 1aw6A13 GLU 37 HA 0.08 0.27 0.75 -0.75 4.29 4.63 1aw6A13 GLU 37 HB2 0.06 0.08 -0.01 -0.04 2.09 2.18 1aw6A13 GLU 37 HB3 0.04 -0.03 0.15 -0.04 1.99 2.11 1aw6A13 GLU 37 HG2 0.03 0.04 -0.06 -0.04 2.34 2.31 1aw6A13 GLU 37 HG3 0.03 0.05 -0.00 -0.04 2.34 2.37 1aw6A13 CYS 38 H 0.14 0.26 -0.43 -0.55 8.50 7.92 1aw6A13 CYS 38 HA 0.12 -0.19 0.49 -0.75 4.58 4.24 1aw6A13 CYS 38 HB2 0.12 -0.12 0.16 -0.04 2.97 3.09 1aw6A13 CYS 38 HB3 0.01 0.17 0.13 -0.04 2.97 3.23 1aw6A13 ARG 39 H 0.09 -0.13 0.43 -0.55 8.46 8.30 1aw6A13 ARG 39 HA 0.09 0.26 0.89 -0.75 4.34 4.82 1aw6A13 ARG 39 HB2 0.04 0.22 0.20 -0.04 1.90 2.32 1aw6A13 ARG 39 HB3 0.05 -0.18 0.26 -0.04 1.80 1.89 1aw6A13 ARG 39 HG2 0.07 -0.25 0.23 -0.04 1.67 1.68 1aw6A13 ARG 39 HG3 0.03 0.11 0.12 -0.04 1.67 1.89 1aw6A13 ARG 39 HD2 0.01 0.07 0.07 -0.04 3.22 3.33 1aw6A13 ARG 39 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 1aw6A13 TYR 40 H 0.17 0.16 0.22 -0.55 8.29 8.29 1aw6A13 TYR 40 HA 0.01 0.16 0.70 -0.75 4.56 4.68 1aw6A13 TYR 40 HB2 0.01 0.01 0.00 -0.04 3.06 3.05 1aw6A13 TYR 40 HB3 0.01 0.05 0.11 -0.04 2.98 3.11 1aw6A13 TYR 40 HD2 0.01 -0.02 -0.35 -0.04 7.15 6.75 1aw6A13 TYR 40 HE2 0.02 -0.10 -0.04 -0.04 6.85 6.69 1aw6A13 SER 41 H 0.08 -0.05 0.04 -0.55 8.46 7.98 1aw6A13 SER 41 HA 0.03 -0.02 0.31 -0.75 4.49 4.05 1aw6A13 SER 41 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 1aw6A13 SER 41 HB3 -0.01 0.01 -0.21 -0.04 3.93 3.68 1aw6A13 PRO 42 HA 0.04 0.15 0.39 -0.51 4.44 4.51 1aw6A13 PRO 42 HB2 0.03 0.01 -0.06 -0.04 2.28 2.22 1aw6A13 PRO 42 HB3 0.03 0.07 0.05 -0.04 2.02 2.14 1aw6A13 PRO 42 HG2 0.05 0.03 0.09 -0.04 2.03 2.16 1aw6A13 PRO 42 HG3 0.09 0.14 -0.02 -0.04 2.03 2.20 1aw6A13 PRO 42 HD2 0.05 0.11 0.19 -0.04 3.68 4.00 1aw6A13 PRO 42 HD3 0.12 -0.30 0.07 -0.04 3.65 3.49 1aw6A13 LYS 43 H 0.02 -0.01 -0.32 -0.55 8.42 7.56 1aw6A13 LYS 43 HA 0.01 0.08 0.06 -0.75 4.32 3.71 1aw6A13 LYS 43 HB2 0.01 -0.07 0.04 -0.04 1.87 1.80 1aw6A13 LYS 43 HB3 0.01 0.05 0.00 -0.04 1.79 1.81 1aw6A13 LYS 43 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1aw6A13 LYS 43 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1aw6A13 LYS 43 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 1aw6A13 LYS 43 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1aw6A13 LYS 43 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1aw6A13 LYS 43 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93