============================================================================= 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 9.810 5.659 -3.587 -99.200 -91.000 TRP6 36 1.020 8.099 5.918 -5.182 -99.200 -91.000 TYR 40 0.840 1.237 -2.901 0.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aw6A19 MET 1 HA -0.00 -0.01 0.18 -0.75 4.52 3.93 1aw6A19 MET 1 HB2 -0.00 0.01 0.04 -0.04 2.15 2.16 1aw6A19 MET 1 HB3 -0.00 -0.04 0.07 -0.04 2.03 2.01 1aw6A19 MET 1 HG2 -0.00 -0.00 -0.05 -0.04 2.63 2.54 1aw6A19 MET 1 HG3 -0.00 -0.00 -0.35 -0.04 2.56 2.16 1aw6A19 MET 1 HE3 -0.00 0.00 0.00 -0.04 2.10 2.06 1aw6A19 LYS 2 H -0.00 0.17 0.05 -0.55 8.42 8.09 1aw6A19 LYS 2 HA -0.00 0.05 0.81 -0.75 4.32 4.43 1aw6A19 LYS 2 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.90 1aw6A19 LYS 2 HB3 -0.00 0.02 0.18 -0.04 1.79 1.96 1aw6A19 LYS 2 HG2 0.00 0.01 -0.27 -0.04 1.46 1.16 1aw6A19 LYS 2 HG3 -0.00 -0.04 -0.03 -0.04 1.46 1.35 1aw6A19 LYS 2 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 1aw6A19 LYS 2 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1aw6A19 LYS 2 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1aw6A19 LYS 2 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 1aw6A19 LEU 3 H -0.00 0.18 0.04 -0.55 8.37 8.04 1aw6A19 LEU 3 HA 0.00 0.13 0.61 -0.75 4.35 4.33 1aw6A19 LEU 3 HB2 -0.00 0.10 -0.24 -0.04 1.64 1.45 1aw6A19 LEU 3 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.55 1aw6A19 LEU 3 HG 0.00 -0.02 0.12 -0.04 1.64 1.70 1aw6A19 LEU 3 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1aw6A19 LEU 3 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1aw6A19 LEU 4 H 0.00 0.06 -0.03 -0.55 8.37 7.85 1aw6A19 LEU 4 HA 0.00 0.29 0.83 -0.75 4.35 4.72 1aw6A19 LEU 4 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.62 1aw6A19 LEU 4 HB3 -0.00 0.01 0.16 -0.04 1.64 1.77 1aw6A19 LEU 4 HG -0.00 -0.01 0.02 -0.04 1.64 1.61 1aw6A19 LEU 4 HD13 -0.00 0.03 -0.01 -0.04 0.93 0.91 1aw6A19 LEU 4 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1aw6A19 SER 5 H -0.00 0.16 0.03 -0.55 8.46 8.10 1aw6A19 SER 5 HA -0.00 0.01 0.37 -0.75 4.49 4.12 1aw6A19 SER 5 HB2 0.00 -0.05 -0.43 -0.04 3.95 3.43 1aw6A19 SER 5 HB3 0.00 0.11 0.34 -0.04 3.93 4.33 1aw6A19 SER 6 H 0.00 0.51 -0.10 -0.55 8.46 8.33 1aw6A19 SER 6 HA -0.00 0.08 0.90 -0.75 4.49 4.71 1aw6A19 SER 6 HB2 0.00 -0.01 -0.18 -0.04 3.95 3.71 1aw6A19 SER 6 HB3 0.00 0.04 0.09 -0.04 3.93 4.03 1aw6A19 ILE 7 H -0.00 0.15 -0.04 -0.55 8.25 7.81 1aw6A19 ILE 7 HA 0.00 0.14 0.49 -0.75 4.18 4.05 1aw6A19 ILE 7 HB 0.00 0.04 -0.29 -0.04 1.89 1.60 1aw6A19 ILE 7 HG12 0.00 -0.02 0.04 -0.04 1.49 1.47 1aw6A19 ILE 7 HG13 0.00 0.02 0.04 -0.04 1.21 1.23 1aw6A19 ILE 7 HG23 0.00 -0.01 0.06 -0.04 0.93 0.94 1aw6A19 ILE 7 HD13 0.00 0.03 0.08 -0.04 0.88 0.96 1aw6A19 GLU 8 H 0.00 0.10 -0.03 -0.55 8.60 8.12 1aw6A19 GLU 8 HA -0.00 0.29 0.94 -0.75 4.29 4.76 1aw6A19 GLU 8 HB2 -0.01 -0.07 -0.01 -0.04 2.09 1.96 1aw6A19 GLU 8 HB3 -0.01 -0.06 0.18 -0.04 1.99 2.05 1aw6A19 GLU 8 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 1aw6A19 GLU 8 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.30 1aw6A19 GLN 9 H -0.02 0.02 0.11 -0.55 8.47 8.04 1aw6A19 GLN 9 HA 0.01 0.15 0.18 -0.75 4.36 3.95 1aw6A19 GLN 9 HB2 -0.07 0.02 0.12 -0.04 2.15 2.18 1aw6A19 GLN 9 HB3 -0.10 -0.05 0.06 -0.04 2.02 1.90 1aw6A19 GLN 9 HG2 -0.22 -0.12 -0.01 -0.04 2.40 2.01 1aw6A19 GLN 9 HG3 -0.07 0.09 -0.09 -0.04 2.39 2.27 1aw6A19 GLN 9 HE21 -0.23 -0.02 0.01 -0.04 6.97 6.69 1aw6A19 GLN 9 HE22 -0.20 0.03 -0.01 -0.04 7.69 7.47 1aw6A19 ALA 10 H 0.06 -0.01 0.04 -0.55 8.40 7.95 1aw6A19 ALA 10 HA 0.16 -0.10 0.40 -0.75 4.34 4.05 1aw6A19 ALA 10 HB3 0.05 0.05 0.17 -0.04 1.41 1.65 1aw6A19 CYS 11 H 0.22 0.02 0.10 -0.55 8.50 8.29 1aw6A19 CYS 11 HA 0.10 0.27 0.11 -0.75 4.58 4.31 1aw6A19 CYS 11 HB2 -0.36 -0.14 0.02 -0.04 2.97 2.45 1aw6A19 CYS 11 HB3 -0.79 0.11 0.00 -0.04 2.97 2.25 1aw6A19 ASP 12 H -0.08 0.21 0.28 -0.55 8.40 8.27 1aw6A19 ASP 12 HA -0.03 0.22 0.55 -0.75 4.63 4.61 1aw6A19 ASP 12 HB2 -0.04 0.18 0.23 -0.04 2.71 3.03 1aw6A19 ASP 12 HB3 -0.08 -0.10 0.27 -0.04 2.70 2.74 1aw6A19 ILE 13 H -0.12 0.03 0.01 -0.55 8.25 7.62 1aw6A19 ILE 13 HA -0.26 0.14 0.30 -0.75 4.18 3.60 1aw6A19 ILE 13 HB -0.09 -0.14 -0.01 -0.04 1.89 1.62 1aw6A19 ILE 13 HG12 -0.19 0.01 -0.12 -0.04 1.49 1.15 1aw6A19 ILE 13 HG13 -0.24 -0.03 -0.09 -0.04 1.21 0.80 1aw6A19 ILE 13 HG23 -0.19 0.03 -0.29 -0.04 0.93 0.44 1aw6A19 ILE 13 HD13 -0.75 0.05 -0.01 -0.04 0.88 0.13 1aw6A19 CYS 14 H -0.05 0.04 -0.72 -0.55 8.50 7.23 1aw6A19 CYS 14 HA -0.01 0.08 0.45 -0.75 4.58 4.35 1aw6A19 CYS 14 HB2 0.03 0.02 -0.08 -0.04 2.97 2.90 1aw6A19 CYS 14 HB3 0.03 0.17 -0.18 -0.04 2.97 2.95 1aw6A19 ARG 15 H -0.03 0.26 -0.17 -0.55 8.46 7.98 1aw6A19 ARG 15 HA -0.01 0.06 0.44 -0.75 4.34 4.07 1aw6A19 ARG 15 HB2 -0.01 0.02 0.12 -0.04 1.90 2.00 1aw6A19 ARG 15 HB3 -0.04 0.18 0.32 -0.04 1.80 2.22 1aw6A19 ARG 15 HG2 -0.04 0.04 -0.31 -0.04 1.67 1.31 1aw6A19 ARG 15 HG3 -0.02 -0.00 -0.03 -0.04 1.67 1.58 1aw6A19 ARG 15 HD2 -0.04 -0.04 0.10 -0.04 3.22 3.20 1aw6A19 ARG 15 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.09 1aw6A19 LEU 16 H -0.08 0.29 -0.25 -0.55 8.37 7.79 1aw6A19 LEU 16 HA -0.06 0.07 0.13 -0.75 4.35 3.74 1aw6A19 LEU 16 HB2 -0.15 -0.03 0.08 -0.04 1.64 1.50 1aw6A19 LEU 16 HB3 -0.11 0.02 -0.04 -0.04 1.64 1.47 1aw6A19 LEU 16 HG -0.07 0.03 -0.00 -0.04 1.64 1.55 1aw6A19 LEU 16 HD13 -0.08 -0.04 -0.03 -0.04 0.93 0.74 1aw6A19 LEU 16 HD23 -0.11 -0.01 -0.02 -0.04 0.89 0.71 1aw6A19 LYS 17 H -0.10 0.25 -0.21 -0.55 8.42 7.80 1aw6A19 LYS 17 HA -0.06 0.07 0.30 -0.75 4.32 3.88 1aw6A19 LYS 17 HB2 -0.05 -0.02 -0.05 -0.04 1.87 1.71 1aw6A19 LYS 17 HB3 -0.01 -0.02 -0.01 -0.04 1.79 1.71 1aw6A19 LYS 17 HG2 -0.26 -0.07 0.05 -0.04 1.46 1.13 1aw6A19 LYS 17 HG3 -0.40 -0.08 -0.00 -0.04 1.46 0.93 1aw6A19 LYS 17 HD2 -0.12 0.04 -0.05 -0.04 1.69 1.53 1aw6A19 LYS 17 HD3 -0.35 -0.04 -0.03 -0.04 1.68 1.22 1aw6A19 LYS 17 HE2 0.10 -0.04 -0.04 -0.04 2.99 2.97 1aw6A19 LYS 17 HE3 0.08 0.01 -0.03 -0.04 2.99 3.01 1aw6A19 LYS 18 H -0.03 0.22 -0.62 -0.55 8.42 7.43 1aw6A19 LYS 18 HA -0.00 0.07 0.37 -0.75 4.32 4.01 1aw6A19 LYS 18 HB2 -0.00 0.17 0.09 -0.04 1.87 2.09 1aw6A19 LYS 18 HB3 0.01 -0.10 0.19 -0.04 1.79 1.84 1aw6A19 LYS 18 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 1aw6A19 LYS 18 HG3 -0.01 0.13 -0.08 -0.04 1.46 1.46 1aw6A19 LYS 18 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1aw6A19 LYS 18 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1aw6A19 LYS 18 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1aw6A19 LYS 18 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.97 1aw6A19 LEU 19 H 0.01 0.39 0.14 -0.55 8.37 8.37 1aw6A19 LEU 19 HA 0.04 0.19 0.80 -0.75 4.35 4.62 1aw6A19 LEU 19 HB2 0.05 -0.10 -0.03 -0.04 1.64 1.52 1aw6A19 LEU 19 HB3 0.07 0.02 0.07 -0.04 1.64 1.77 1aw6A19 LEU 19 HG 0.12 -0.06 -0.06 -0.04 1.64 1.61 1aw6A19 LEU 19 HD13 0.05 0.04 -0.48 -0.04 0.93 0.50 1aw6A19 LEU 19 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.80 1aw6A19 LYS 20 H 0.04 0.13 0.14 -0.55 8.42 8.18 1aw6A19 LYS 20 HA 0.03 0.24 0.83 -0.75 4.32 4.67 1aw6A19 LYS 20 HB2 0.04 -0.01 0.09 -0.04 1.87 1.94 1aw6A19 LYS 20 HB3 0.03 -0.06 0.03 -0.04 1.79 1.75 1aw6A19 LYS 20 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1aw6A19 LYS 20 HG3 0.02 0.06 -0.11 -0.04 1.46 1.40 1aw6A19 LYS 20 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 1aw6A19 LYS 20 HD3 0.02 0.06 -0.02 -0.04 1.68 1.70 1aw6A19 LYS 20 HE2 0.02 0.08 0.00 -0.04 2.99 3.05 1aw6A19 LYS 20 HE3 0.03 -0.10 0.05 -0.04 2.99 2.93 1aw6A19 CYS 21 H 0.04 0.27 0.01 -0.55 8.50 8.28 1aw6A19 CYS 21 HA 0.08 0.07 0.91 -0.75 4.58 4.89 1aw6A19 CYS 21 HB2 0.07 0.12 -0.26 -0.04 2.97 2.86 1aw6A19 CYS 21 HB3 0.08 0.13 0.16 -0.04 2.97 3.29 1aw6A19 SER 22 H 0.05 0.18 0.00 -0.55 8.46 8.15 1aw6A19 SER 22 HA 0.03 0.16 0.51 -0.75 4.49 4.44 1aw6A19 SER 22 HB2 0.03 0.07 0.05 -0.04 3.95 4.07 1aw6A19 SER 22 HB3 0.03 0.10 0.13 -0.04 3.93 4.14 1aw6A19 LYS 23 H 0.10 -0.12 -0.54 -0.55 8.42 7.30 1aw6A19 LYS 23 HA 0.15 -0.08 0.22 -0.75 4.32 3.86 1aw6A19 LYS 23 HB2 -0.01 0.39 -0.09 -0.04 1.87 2.12 1aw6A19 LYS 23 HB3 -0.10 -0.04 0.09 -0.04 1.79 1.70 1aw6A19 LYS 23 HG2 0.06 -0.09 -0.05 -0.04 1.46 1.34 1aw6A19 LYS 23 HG3 0.01 0.12 -0.15 -0.04 1.46 1.40 1aw6A19 LYS 23 HD2 -0.08 0.03 -0.05 -0.04 1.69 1.55 1aw6A19 LYS 23 HD3 -0.09 -0.20 -0.04 -0.04 1.68 1.31 1aw6A19 LYS 23 HE2 -0.02 -0.03 -0.19 -0.04 2.99 2.71 1aw6A19 LYS 23 HE3 0.02 0.06 -0.75 -0.04 2.99 2.27 1aw6A19 GLU 24 H 0.06 -0.07 -0.51 -0.55 8.60 7.54 1aw6A19 GLU 24 HA 0.04 0.13 0.43 -0.75 4.29 4.13 1aw6A19 GLU 24 HB2 0.05 0.17 -0.07 -0.04 2.09 2.20 1aw6A19 GLU 24 HB3 0.04 0.07 0.04 -0.04 1.99 2.10 1aw6A19 GLU 24 HG2 0.06 -0.08 0.01 -0.04 2.34 2.28 1aw6A19 GLU 24 HG3 0.08 -0.27 0.05 -0.04 2.34 2.16 1aw6A19 LYS 25 H 0.06 0.18 0.10 -0.55 8.42 8.20 1aw6A19 LYS 25 HA 0.23 0.12 0.46 -0.75 4.32 4.38 1aw6A19 LYS 25 HB2 0.05 -0.02 -0.01 -0.04 1.87 1.85 1aw6A19 LYS 25 HB3 0.11 0.01 0.01 -0.04 1.79 1.87 1aw6A19 LYS 25 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 1aw6A19 LYS 25 HG3 0.04 0.25 -0.69 -0.04 1.46 1.01 1aw6A19 LYS 25 HD2 -0.16 0.07 -0.04 -0.04 1.69 1.52 1aw6A19 LYS 25 HD3 -0.03 -0.06 -0.04 -0.04 1.68 1.50 1aw6A19 LYS 25 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1aw6A19 LYS 25 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.87 1aw6A19 PRO 26 HA 0.16 0.07 0.36 -0.51 4.44 4.53 1aw6A19 PRO 26 HB2 0.05 0.05 -0.05 -0.04 2.28 2.28 1aw6A19 PRO 26 HB3 0.06 0.05 0.12 -0.04 2.02 2.20 1aw6A19 PRO 26 HG2 0.04 -0.16 0.14 -0.04 2.03 2.01 1aw6A19 PRO 26 HG3 0.03 0.07 0.10 -0.04 2.03 2.19 1aw6A19 PRO 26 HD2 0.04 0.18 0.46 -0.04 3.68 4.31 1aw6A19 PRO 26 HD3 0.04 0.08 0.18 -0.04 3.65 3.92 1aw6A19 LYS 27 H 0.05 0.24 -0.02 -0.55 8.42 8.14 1aw6A19 LYS 27 HA -0.04 0.06 0.92 -0.75 4.32 4.51 1aw6A19 LYS 27 HB2 0.02 0.10 -0.03 -0.04 1.87 1.92 1aw6A19 LYS 27 HB3 0.03 -0.18 0.04 -0.04 1.79 1.64 1aw6A19 LYS 27 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1aw6A19 LYS 27 HG3 0.02 -0.07 0.01 -0.04 1.46 1.39 1aw6A19 LYS 27 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1aw6A19 LYS 27 HD3 0.01 -0.06 -0.14 -0.04 1.68 1.45 1aw6A19 LYS 27 HE2 0.03 0.07 0.00 -0.04 2.99 3.05 1aw6A19 LYS 27 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1aw6A19 CYS 28 H 0.06 0.04 0.05 -0.55 8.50 8.11 1aw6A19 CYS 28 HA 0.11 0.17 0.35 -0.75 4.58 4.46 1aw6A19 CYS 28 HB2 0.09 -0.13 0.17 -0.04 2.97 3.06 1aw6A19 CYS 28 HB3 0.15 0.04 0.12 -0.04 2.97 3.23 1aw6A19 ALA 29 H 0.05 0.09 0.11 -0.55 8.40 8.10 1aw6A19 ALA 29 HA 0.01 0.19 0.44 -0.75 4.34 4.23 1aw6A19 ALA 29 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1aw6A19 LYS 30 H 0.05 0.01 -0.21 -0.55 8.42 7.71 1aw6A19 LYS 30 HA -0.05 0.19 0.20 -0.75 4.32 3.90 1aw6A19 LYS 30 HB2 0.10 0.03 0.05 -0.04 1.87 2.00 1aw6A19 LYS 30 HB3 0.20 -0.10 -0.02 -0.04 1.79 1.83 1aw6A19 LYS 30 HG2 0.49 0.01 -0.26 -0.04 1.46 1.65 1aw6A19 LYS 30 HG3 0.02 0.05 -0.04 -0.04 1.46 1.45 1aw6A19 LYS 30 HD2 0.14 0.02 -0.03 -0.04 1.69 1.77 1aw6A19 LYS 30 HD3 0.24 -0.02 -0.07 -0.04 1.68 1.78 1aw6A19 LYS 30 HE2 0.38 0.04 -0.11 -0.04 2.99 3.26 1aw6A19 LYS 30 HE3 0.65 -0.01 -0.10 -0.04 2.99 3.49 1aw6A19 CYS 31 H 0.13 0.04 -0.18 -0.55 8.50 7.94 1aw6A19 CYS 31 HA 0.25 0.16 0.44 -0.75 4.58 4.67 1aw6A19 CYS 31 HB2 0.09 0.04 0.04 -0.04 2.97 3.09 1aw6A19 CYS 31 HB3 0.24 -0.01 -0.06 -0.04 2.97 3.09 1aw6A19 LEU 32 H -0.01 0.22 -0.52 -0.55 8.37 7.50 1aw6A19 LEU 32 HA -0.06 0.04 0.38 -0.75 4.35 3.95 1aw6A19 LEU 32 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1aw6A19 LEU 32 HB3 -0.04 0.20 0.08 -0.04 1.64 1.84 1aw6A19 LEU 32 HG -0.02 -0.03 0.03 -0.04 1.64 1.57 1aw6A19 LEU 32 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1aw6A19 LEU 32 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 1aw6A19 LYS 33 H -0.17 0.14 -0.51 -0.55 8.42 7.33 1aw6A19 LYS 33 HA -0.15 0.06 0.31 -0.75 4.32 3.79 1aw6A19 LYS 33 HB2 -0.23 0.08 0.13 -0.04 1.87 1.80 1aw6A19 LYS 33 HB3 -0.19 -0.02 0.00 -0.04 1.79 1.54 1aw6A19 LYS 33 HG2 -0.08 -0.02 -0.00 -0.04 1.46 1.31 1aw6A19 LYS 33 HG3 -0.08 0.11 -0.08 -0.04 1.46 1.37 1aw6A19 LYS 33 HD2 -0.06 -0.06 -0.06 -0.04 1.69 1.47 1aw6A19 LYS 33 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.57 1aw6A19 LYS 33 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 1aw6A19 LYS 33 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.91 1aw6A19 ASN 34 H -0.55 0.22 -0.45 -0.55 8.53 7.20 1aw6A19 ASN 34 HA -0.49 0.18 0.78 -0.75 4.76 4.48 1aw6A19 ASN 34 HB2 -2.67 -0.01 -0.01 -0.04 2.88 0.15 1aw6A19 ASN 34 HB3 -2.35 -0.02 0.02 -0.04 2.79 0.40 1aw6A19 ASN 34 HD21 -1.20 0.01 -0.10 -0.04 7.03 5.70 1aw6A19 ASN 34 HD22 -0.34 -0.01 -0.08 -0.04 7.74 7.27 1aw6A19 ASN 35 H -0.29 0.21 -0.35 -0.55 8.53 7.55 1aw6A19 ASN 35 HA -0.07 -0.05 0.37 -0.75 4.76 4.26 1aw6A19 ASN 35 HB2 -0.08 0.01 0.01 -0.04 2.88 2.78 1aw6A19 ASN 35 HB3 -0.08 0.16 0.05 -0.04 2.79 2.88 1aw6A19 ASN 35 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 1aw6A19 ASN 35 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 1aw6A19 TRP 36 H 0.10 0.17 0.04 -0.55 7.97 7.72 1aw6A19 TRP 36 HA -0.02 0.30 0.80 -0.75 4.62 4.94 1aw6A19 TRP 36 HB2 -0.03 -0.19 0.02 -0.04 3.23 2.98 1aw6A19 TRP 36 HB3 -0.04 -0.15 -0.02 -0.04 3.23 2.98 1aw6A19 TRP 36 HD1 -0.02 0.25 -0.11 -0.04 7.22 7.30 1aw6A19 TRP 36 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.16 1aw6A19 TRP 36 HE3 -0.03 -0.24 -0.23 -0.04 7.59 7.05 1aw6A19 TRP 36 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 1aw6A19 TRP 36 HZ3 -0.01 -0.09 -0.22 -0.04 7.13 6.77 1aw6A19 TRP 36 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 1aw6A19 GLU 37 H 0.11 0.20 0.03 -0.55 8.60 8.39 1aw6A19 GLU 37 HA 0.04 0.28 0.80 -0.75 4.29 4.65 1aw6A19 GLU 37 HB2 0.02 0.08 -0.00 -0.04 2.09 2.15 1aw6A19 GLU 37 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.07 1aw6A19 GLU 37 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.21 1aw6A19 GLU 37 HG3 0.00 0.06 -0.01 -0.04 2.34 2.35 1aw6A19 CYS 38 H 0.04 0.25 -0.38 -0.55 8.50 7.86 1aw6A19 CYS 38 HA -0.16 -0.18 0.51 -0.75 4.58 4.00 1aw6A19 CYS 38 HB2 -0.05 -0.11 0.15 -0.04 2.97 2.92 1aw6A19 CYS 38 HB3 -0.15 0.19 0.17 -0.04 2.97 3.13 1aw6A19 ARG 39 H -0.15 -0.05 0.44 -0.55 8.46 8.15 1aw6A19 ARG 39 HA -0.07 0.20 0.83 -0.75 4.34 4.55 1aw6A19 ARG 39 HB2 -0.06 0.17 0.24 -0.04 1.90 2.21 1aw6A19 ARG 39 HB3 -0.04 -0.08 0.26 -0.04 1.80 1.90 1aw6A19 ARG 39 HG2 -0.01 0.04 0.02 -0.04 1.67 1.68 1aw6A19 ARG 39 HG3 -0.02 0.01 0.02 -0.04 1.67 1.64 1aw6A19 ARG 39 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 1aw6A19 ARG 39 HD3 0.00 0.04 -0.13 -0.04 3.22 3.09 1aw6A19 TYR 40 H 0.05 0.28 0.21 -0.55 8.29 8.28 1aw6A19 TYR 40 HA 0.00 0.09 0.47 -0.75 4.56 4.36 1aw6A19 TYR 40 HB2 0.01 0.06 0.09 -0.04 3.06 3.18 1aw6A19 TYR 40 HB3 0.01 0.00 -0.04 -0.04 2.98 2.91 1aw6A19 TYR 40 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 1aw6A19 TYR 40 HE2 0.02 -0.03 0.01 -0.04 6.85 6.80 1aw6A19 SER 41 H 0.15 0.13 0.00 -0.55 8.46 8.19 1aw6A19 SER 41 HA 0.05 0.17 0.85 -0.75 4.49 4.82 1aw6A19 SER 41 HB2 0.04 0.00 -0.09 -0.04 3.95 3.86 1aw6A19 SER 41 HB3 0.05 0.06 0.10 -0.04 3.93 4.10 1aw6A19 PRO 42 HA -0.01 0.05 0.33 -0.51 4.44 4.29 1aw6A19 PRO 42 HB2 -0.00 0.06 0.03 -0.04 2.28 2.33 1aw6A19 PRO 42 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 1aw6A19 PRO 42 HG2 0.02 -0.14 0.10 -0.04 2.03 1.97 1aw6A19 PRO 42 HG3 0.02 0.07 0.03 -0.04 2.03 2.12 1aw6A19 PRO 42 HD2 0.06 0.30 0.06 -0.04 3.68 4.06 1aw6A19 PRO 42 HD3 0.07 -0.01 -0.35 -0.04 3.65 3.32 1aw6A19 LYS 43 H 0.01 0.09 -0.04 -0.55 8.42 7.92 1aw6A19 LYS 43 HA 0.00 0.29 0.66 -0.75 4.32 4.52 1aw6A19 LYS 43 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.77 1aw6A19 LYS 43 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1aw6A19 LYS 43 HG2 -0.00 0.04 -0.06 -0.04 1.46 1.40 1aw6A19 LYS 43 HG3 -0.00 -0.02 -0.02 -0.04 1.46 1.38 1aw6A19 LYS 43 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 1aw6A19 LYS 43 HD3 0.00 0.02 0.04 -0.04 1.68 1.71 1aw6A19 LYS 43 HE2 -0.00 0.04 0.01 -0.04 2.99 3.00 1aw6A19 LYS 43 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93