============================================================================= 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. HIS 1 0.900 35.700 12.716 4.944 -99.200 -91.000 HIS 12 0.900 1.127 3.637 -1.728 -99.200 -91.000 HIS 17 0.900 -8.832 -2.212 6.396 -99.200 -91.000 TRP 26 1.040 -13.069 8.980 -4.035 -99.200 -91.000 TRP6 26 1.020 -11.306 10.480 -4.664 -99.200 -91.000 PHE 60 1.000 1.222 -1.365 -7.730 -99.200 -91.000 PHE 82 1.000 9.182 5.570 1.772 -99.200 -91.000 PHE 91 1.000 5.328 2.088 3.123 -99.200 -91.000 TYR 96 0.840 14.474 2.081 5.365 -99.200 -91.000 HIS 114 0.900 -2.324 1.342 2.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6yA8 HIS 1 H 0.01 0.00 0.06 -0.55 8.41 7.93 1j6yA8 HIS 1 HA -0.00 -0.04 0.13 -0.75 4.63 3.96 1j6yA8 HIS 1 HB2 -0.00 0.02 0.13 -0.04 3.26 3.37 1j6yA8 HIS 1 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 1j6yA8 HIS 1 HD2 -0.00 0.02 0.01 -0.04 6.97 6.95 1j6yA8 HIS 1 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.69 1j6yA8 MET 2 H -0.10 -0.02 0.13 -0.55 8.47 7.93 1j6yA8 MET 2 HA -0.00 0.26 0.89 -0.75 4.52 4.91 1j6yA8 MET 2 HB2 -0.06 0.03 -0.09 -0.04 2.15 1.99 1j6yA8 MET 2 HB3 -0.12 0.06 -0.04 -0.04 2.03 1.88 1j6yA8 MET 2 HG2 -0.15 0.04 -0.03 -0.04 2.63 2.45 1j6yA8 MET 2 HG3 -0.23 -0.02 0.03 -0.04 2.56 2.29 1j6yA8 MET 2 HE3 -0.06 0.02 -0.02 -0.04 2.10 2.00 1j6yA8 ALA 3 H -0.03 -0.11 0.12 -0.55 8.40 7.82 1j6yA8 ALA 3 HA -0.01 -0.05 0.39 -0.75 4.34 3.91 1j6yA8 ALA 3 HB3 0.00 0.02 -0.10 -0.04 1.41 1.29 1j6yA8 SER 4 H -0.02 0.04 -0.00 -0.55 8.46 7.94 1j6yA8 SER 4 HA -0.01 0.28 0.73 -0.75 4.49 4.73 1j6yA8 SER 4 HB2 -0.02 0.01 0.19 -0.04 3.95 4.09 1j6yA8 SER 4 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1j6yA8 ARG 5 H -0.01 0.05 -0.58 -0.55 8.46 7.37 1j6yA8 ARG 5 HA -0.00 -0.01 0.29 -0.75 4.34 3.86 1j6yA8 ARG 5 HB2 -0.00 0.12 -0.03 -0.04 1.90 1.94 1j6yA8 ARG 5 HB3 0.00 -0.16 0.10 -0.04 1.80 1.70 1j6yA8 ARG 5 HG2 -0.00 -0.00 0.01 -0.04 1.67 1.64 1j6yA8 ARG 5 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.52 1j6yA8 ARG 5 HD2 -0.00 -0.07 -0.00 -0.04 3.22 3.10 1j6yA8 ARG 5 HD3 -0.00 0.11 -0.04 -0.04 3.22 3.25 1j6yA8 ASP 6 H 0.01 -0.01 0.01 -0.55 8.40 7.85 1j6yA8 ASP 6 HA 0.03 0.15 0.48 -0.75 4.63 4.54 1j6yA8 ASP 6 HB2 0.01 -0.02 -0.46 -0.04 2.71 2.20 1j6yA8 ASP 6 HB3 0.12 -0.11 0.01 -0.04 2.70 2.67 1j6yA8 GLN 7 H 0.06 0.03 0.09 -0.55 8.47 8.11 1j6yA8 GLN 7 HA -0.03 -0.17 0.38 -0.75 4.36 3.78 1j6yA8 GLN 7 HB2 -0.02 0.05 -0.70 -0.04 2.15 1.43 1j6yA8 GLN 7 HB3 -0.08 0.06 -0.01 -0.04 2.02 1.95 1j6yA8 GLN 7 HG2 -0.03 0.08 -0.08 -0.04 2.40 2.33 1j6yA8 GLN 7 HG3 -0.03 -0.23 0.04 -0.04 2.39 2.13 1j6yA8 GLN 7 HE21 -0.01 0.14 -0.15 -0.04 6.97 6.91 1j6yA8 GLN 7 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.60 1j6yA8 VAL 8 H -0.43 0.14 -0.42 -0.55 8.24 6.99 1j6yA8 VAL 8 HA -0.47 0.25 0.90 -0.75 4.13 4.06 1j6yA8 VAL 8 HB -1.86 0.02 -0.11 -0.04 2.12 0.13 1j6yA8 VAL 8 HG13 -0.82 -0.08 0.19 -0.04 0.97 0.21 1j6yA8 VAL 8 HG23 -0.64 0.04 -0.22 -0.04 0.95 0.09 1j6yA8 LYS 9 H -0.28 0.19 0.12 -0.55 8.42 7.90 1j6yA8 LYS 9 HA -0.11 0.02 0.62 -0.75 4.32 4.09 1j6yA8 LYS 9 HB2 -0.09 -0.06 0.13 -0.04 1.87 1.81 1j6yA8 LYS 9 HB3 -0.02 0.03 0.22 -0.04 1.79 1.98 1j6yA8 LYS 9 HG2 -0.09 -0.22 0.12 -0.04 1.46 1.22 1j6yA8 LYS 9 HG3 -0.10 -0.01 0.01 -0.04 1.46 1.32 1j6yA8 LYS 9 HD2 -0.03 -0.04 -0.01 -0.04 1.69 1.56 1j6yA8 LYS 9 HD3 -0.01 0.11 -0.04 -0.04 1.68 1.70 1j6yA8 LYS 9 HE2 -0.01 -0.05 -0.20 -0.04 2.99 2.69 1j6yA8 LYS 9 HE3 -0.04 -0.07 -0.12 -0.04 2.99 2.73 1j6yA8 ALA 10 H 0.17 0.13 0.16 -0.55 8.40 8.32 1j6yA8 ALA 10 HA 0.06 0.06 0.37 -0.75 4.34 4.08 1j6yA8 ALA 10 HB3 0.36 0.02 -0.25 -0.04 1.41 1.50 1j6yA8 SER 11 H 0.05 0.27 0.19 -0.55 8.46 8.42 1j6yA8 SER 11 HA 0.04 -0.18 1.08 -0.75 4.49 4.67 1j6yA8 SER 11 HB2 0.01 0.35 0.19 -0.04 3.95 4.46 1j6yA8 SER 11 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.83 1j6yA8 HIS 12 H 0.51 0.56 0.33 -0.55 8.41 9.27 1j6yA8 HIS 12 HA 0.31 0.17 0.66 -0.75 4.63 5.02 1j6yA8 HIS 12 HB2 0.26 -0.00 0.24 -0.04 3.26 3.72 1j6yA8 HIS 12 HB3 0.28 0.07 -0.43 -0.04 3.20 3.07 1j6yA8 HIS 12 HD2 0.13 -0.04 -0.13 -0.04 6.97 6.89 1j6yA8 HIS 12 HE1 0.03 0.12 -0.19 -0.04 7.75 7.67 1j6yA8 ILE 13 H 0.13 0.25 0.42 -0.55 8.25 8.50 1j6yA8 ILE 13 HA -0.23 0.15 0.65 -0.75 4.18 4.00 1j6yA8 ILE 13 HB -0.10 -0.11 -0.13 -0.04 1.89 1.51 1j6yA8 ILE 13 HG12 -0.35 -0.03 0.23 -0.04 1.49 1.30 1j6yA8 ILE 13 HG13 -0.62 0.24 -0.19 -0.04 1.21 0.60 1j6yA8 ILE 13 HG23 -0.21 0.08 -0.06 -0.04 0.93 0.70 1j6yA8 ILE 13 HD13 -1.01 0.01 -0.06 -0.04 0.88 -0.22 1j6yA8 LEU 14 H -0.21 0.91 0.44 -0.55 8.37 8.96 1j6yA8 LEU 14 HA -0.34 0.14 0.81 -0.75 4.35 4.21 1j6yA8 LEU 14 HB2 -0.72 0.02 -0.26 -0.04 1.64 0.63 1j6yA8 LEU 14 HB3 -0.32 -0.27 -0.23 -0.04 1.64 0.78 1j6yA8 LEU 14 HG -0.47 0.13 -0.18 -0.04 1.64 1.07 1j6yA8 LEU 14 HD13 -1.17 -0.04 -0.35 -0.04 0.93 -0.68 1j6yA8 LEU 14 HD23 -0.24 0.02 -0.61 -0.04 0.89 0.02 1j6yA8 ILE 15 H -0.27 0.28 0.12 -0.55 8.25 7.83 1j6yA8 ILE 15 HA -0.12 0.21 0.66 -0.75 4.18 4.18 1j6yA8 ILE 15 HB -0.07 -0.05 0.07 -0.04 1.89 1.79 1j6yA8 ILE 15 HG12 -0.21 0.12 0.04 -0.04 1.49 1.40 1j6yA8 ILE 15 HG13 -0.13 -0.05 -0.40 -0.04 1.21 0.58 1j6yA8 ILE 15 HG23 -0.10 0.02 -0.14 -0.04 0.93 0.67 1j6yA8 ILE 15 HD13 -0.05 -0.04 -0.05 -0.04 0.88 0.70 1j6yA8 LYS 16 H -0.05 0.12 0.05 -0.55 8.42 7.98 1j6yA8 LYS 16 HA -0.03 0.22 0.81 -0.75 4.32 4.57 1j6yA8 LYS 16 HB2 -0.01 -0.09 0.23 -0.04 1.87 1.96 1j6yA8 LYS 16 HB3 0.00 0.08 0.07 -0.04 1.79 1.90 1j6yA8 LYS 16 HG2 -0.03 0.07 -0.04 -0.04 1.46 1.42 1j6yA8 LYS 16 HG3 -0.06 -0.04 -0.42 -0.04 1.46 0.89 1j6yA8 LYS 16 HD2 -0.02 -0.09 0.06 -0.04 1.69 1.59 1j6yA8 LYS 16 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1j6yA8 LYS 16 HE2 -0.00 0.06 0.02 -0.04 2.99 3.03 1j6yA8 LYS 16 HE3 -0.05 0.07 0.03 -0.04 2.99 3.00 1j6yA8 HIS 17 H 0.17 0.16 -0.14 -0.55 8.41 8.06 1j6yA8 HIS 17 HA -0.03 0.34 0.66 -0.75 4.63 4.85 1j6yA8 HIS 17 HB2 -0.02 -0.11 -0.29 -0.04 3.26 2.80 1j6yA8 HIS 17 HB3 -0.04 -0.05 -0.19 -0.04 3.20 2.88 1j6yA8 HIS 17 HD2 -0.04 0.12 -0.44 -0.04 6.97 6.56 1j6yA8 HIS 17 HE1 0.01 0.08 -0.01 -0.04 7.75 7.79 1j6yA8 GLN 18 H -0.37 -0.17 0.02 -0.55 8.47 7.40 1j6yA8 GLN 18 HA -0.15 0.19 0.48 -0.75 4.36 4.12 1j6yA8 GLN 18 HB2 -0.32 -0.33 0.32 -0.04 2.15 1.78 1j6yA8 GLN 18 HB3 -0.28 0.10 0.21 -0.04 2.02 2.01 1j6yA8 GLN 18 HG2 -0.10 0.15 0.13 -0.04 2.40 2.55 1j6yA8 GLN 18 HG3 -0.10 -0.14 0.15 -0.04 2.39 2.26 1j6yA8 GLN 18 HE21 -0.05 -0.07 0.05 -0.04 6.97 6.86 1j6yA8 GLN 18 HE22 -0.05 0.03 0.03 -0.04 7.69 7.66 1j6yA8 GLY 19 H -0.91 -0.11 0.07 -0.55 8.43 6.93 1j6yA8 GLY 19 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1j6yA8 GLY 19 HA3 0.13 0.25 0.41 -0.51 4.01 4.30 1j6yA8 SER 20 H 0.04 0.07 0.18 -0.55 8.46 8.21 1j6yA8 SER 20 HA -0.02 0.22 0.72 -0.75 4.49 4.66 1j6yA8 SER 20 HB2 -0.01 0.06 -0.19 -0.04 3.95 3.76 1j6yA8 SER 20 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1j6yA8 ARG 21 H 0.02 0.12 0.15 -0.55 8.46 8.20 1j6yA8 ARG 21 HA -0.00 0.21 0.82 -0.75 4.34 4.61 1j6yA8 ARG 21 HB2 0.01 -0.10 0.07 -0.04 1.90 1.84 1j6yA8 ARG 21 HB3 -0.00 0.11 0.10 -0.04 1.80 1.97 1j6yA8 ARG 21 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.65 1j6yA8 ARG 21 HG3 -0.02 -0.03 0.15 -0.04 1.67 1.72 1j6yA8 ARG 21 HD2 -0.00 0.03 0.04 -0.04 3.22 3.25 1j6yA8 ARG 21 HD3 -0.01 -0.01 0.03 -0.04 3.22 3.19 1j6yA8 ARG 22 H -0.01 0.09 -0.38 -0.55 8.46 7.61 1j6yA8 ARG 22 HA -0.01 0.11 0.27 -0.75 4.34 3.96 1j6yA8 ARG 22 HB2 -0.01 0.03 -0.10 -0.04 1.90 1.77 1j6yA8 ARG 22 HB3 -0.00 -0.00 0.15 -0.04 1.80 1.91 1j6yA8 ARG 22 HG2 -0.00 0.05 -0.03 -0.04 1.67 1.65 1j6yA8 ARG 22 HG3 -0.01 0.02 -0.07 -0.04 1.67 1.58 1j6yA8 ARG 22 HD2 -0.00 0.11 -0.09 -0.04 3.22 3.20 1j6yA8 ARG 22 HD3 -0.01 -0.01 -0.31 -0.04 3.22 2.86 1j6yA8 LYS 23 H -0.01 -0.01 0.25 -0.55 8.42 8.09 1j6yA8 LYS 23 HA -0.08 0.24 0.77 -0.75 4.32 4.50 1j6yA8 LYS 23 HB2 -0.00 -0.00 -0.22 -0.04 1.87 1.61 1j6yA8 LYS 23 HB3 0.01 -0.08 -0.01 -0.04 1.79 1.68 1j6yA8 LYS 23 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.43 1j6yA8 LYS 23 HG3 -0.09 0.05 0.13 -0.04 1.46 1.51 1j6yA8 LYS 23 HD2 -0.01 0.08 -0.06 -0.04 1.69 1.66 1j6yA8 LYS 23 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1j6yA8 LYS 23 HE2 0.07 0.04 0.02 -0.04 2.99 3.08 1j6yA8 LYS 23 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1j6yA8 ALA 24 H -0.03 0.16 0.19 -0.55 8.40 8.17 1j6yA8 ALA 24 HA -0.02 0.04 0.35 -0.75 4.34 3.97 1j6yA8 ALA 24 HB3 -0.10 0.07 0.02 -0.04 1.41 1.36 1j6yA8 SER 25 H 0.02 -0.14 -0.68 -0.55 8.46 7.12 1j6yA8 SER 25 HA 0.09 -0.06 0.19 -0.75 4.49 3.95 1j6yA8 SER 25 HB2 0.05 -0.10 -0.03 -0.04 3.95 3.83 1j6yA8 SER 25 HB3 0.05 0.06 -0.69 -0.04 3.93 3.30 1j6yA8 TRP 26 H 0.09 0.19 -0.70 -0.55 7.97 7.00 1j6yA8 TRP 26 HA -0.00 -0.05 0.25 -0.75 4.62 4.06 1j6yA8 TRP 26 HB2 -0.00 -0.04 -0.30 -0.04 3.23 2.84 1j6yA8 TRP 26 HB3 -0.00 0.14 -0.04 -0.04 3.23 3.28 1j6yA8 TRP 26 HD1 -0.01 0.03 -0.01 -0.04 7.22 7.18 1j6yA8 TRP 26 HE1 -0.01 0.06 0.07 -0.04 10.20 10.27 1j6yA8 TRP 26 HE3 -0.00 0.16 -0.19 -0.04 7.59 7.52 1j6yA8 TRP 26 HZ2 -0.01 0.09 0.02 -0.04 7.44 7.50 1j6yA8 TRP 26 HZ3 -0.00 -0.00 -0.07 -0.04 7.13 7.01 1j6yA8 TRP 26 HH2 -0.00 0.01 -0.06 -0.04 7.19 7.10 1j6yA8 LYS 27 H 0.08 -0.07 0.16 -0.55 8.42 8.04 1j6yA8 LYS 27 HA 0.12 0.23 0.93 -0.75 4.32 4.85 1j6yA8 LYS 27 HB2 0.04 -0.08 -0.01 -0.04 1.87 1.77 1j6yA8 LYS 27 HB3 -0.19 -0.03 0.06 -0.04 1.79 1.59 1j6yA8 LYS 27 HG2 0.12 0.13 0.08 -0.04 1.46 1.75 1j6yA8 LYS 27 HG3 0.14 -0.05 -0.03 -0.04 1.46 1.48 1j6yA8 LYS 27 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1j6yA8 LYS 27 HD3 0.02 -0.00 0.02 -0.04 1.68 1.67 1j6yA8 LYS 27 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1j6yA8 LYS 27 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.87 1j6yA8 ASP 28 H -0.46 -0.05 0.20 -0.55 8.40 7.55 1j6yA8 ASP 28 HA -0.11 0.12 0.73 -0.75 4.63 4.61 1j6yA8 ASP 28 HB2 -0.40 -0.06 0.24 -0.04 2.71 2.45 1j6yA8 ASP 28 HB3 -0.20 -0.01 0.06 -0.04 2.70 2.51 1j6yA8 PRO 29 HA -0.04 0.07 0.41 -0.51 4.44 4.36 1j6yA8 PRO 29 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 1j6yA8 PRO 29 HB3 -0.07 0.00 0.11 -0.04 2.02 2.02 1j6yA8 PRO 29 HG2 -0.21 0.05 0.01 -0.04 2.03 1.84 1j6yA8 PRO 29 HG3 -0.28 0.06 0.09 -0.04 2.03 1.85 1j6yA8 PRO 29 HD2 -0.67 -0.22 0.28 -0.04 3.68 3.02 1j6yA8 PRO 29 HD3 -0.38 0.13 0.21 -0.04 3.65 3.57 1j6yA8 GLU 30 H 0.03 0.03 0.01 -0.55 8.60 8.13 1j6yA8 GLU 30 HA 0.10 0.26 0.66 -0.75 4.29 4.55 1j6yA8 GLU 30 HB2 0.03 0.09 -0.19 -0.04 2.09 1.98 1j6yA8 GLU 30 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1j6yA8 GLU 30 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 1j6yA8 GLU 30 HG3 0.05 0.01 0.10 -0.04 2.34 2.46 1j6yA8 GLY 31 H 0.04 0.28 0.17 -0.55 8.43 8.37 1j6yA8 GLY 31 HA2 0.04 0.03 0.51 -0.51 4.01 4.08 1j6yA8 GLY 31 HA3 0.04 0.07 0.28 -0.51 4.01 3.89 1j6yA8 LYS 32 H 0.02 0.08 0.08 -0.55 8.42 8.04 1j6yA8 LYS 32 HA 0.01 0.21 0.71 -0.75 4.32 4.50 1j6yA8 LYS 32 HB2 0.01 -0.04 0.17 -0.04 1.87 1.96 1j6yA8 LYS 32 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 1j6yA8 LYS 32 HG2 0.01 0.08 -0.10 -0.04 1.46 1.41 1j6yA8 LYS 32 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.39 1j6yA8 LYS 32 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 1j6yA8 LYS 32 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1j6yA8 LYS 32 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1j6yA8 LYS 32 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 1j6yA8 ILE 33 H 0.01 0.10 0.07 -0.55 8.25 7.88 1j6yA8 ILE 33 HA 0.00 0.26 0.79 -0.75 4.18 4.48 1j6yA8 ILE 33 HB 0.00 0.04 -0.15 -0.04 1.89 1.74 1j6yA8 ILE 33 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.49 1j6yA8 ILE 33 HG13 -0.00 0.00 0.15 -0.04 1.21 1.32 1j6yA8 ILE 33 HG23 0.00 -0.02 0.02 -0.04 0.93 0.89 1j6yA8 ILE 33 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 1j6yA8 ILE 34 H 0.00 0.07 -0.07 -0.55 8.25 7.70 1j6yA8 ILE 34 HA -0.00 0.14 0.71 -0.75 4.18 4.28 1j6yA8 ILE 34 HB 0.00 0.06 -0.01 -0.04 1.89 1.91 1j6yA8 ILE 34 HG12 0.00 0.06 -0.06 -0.04 1.49 1.46 1j6yA8 ILE 34 HG13 0.01 -0.15 0.06 -0.04 1.21 1.08 1j6yA8 ILE 34 HG23 0.00 -0.06 0.09 -0.04 0.93 0.92 1j6yA8 ILE 34 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1j6yA8 LEU 35 H -0.00 0.08 0.17 -0.55 8.37 8.07 1j6yA8 LEU 35 HA -0.01 0.19 0.59 -0.75 4.35 4.36 1j6yA8 LEU 35 HB2 -0.01 -0.06 0.15 -0.04 1.64 1.68 1j6yA8 LEU 35 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.63 1j6yA8 LEU 35 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1j6yA8 LEU 35 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1j6yA8 LEU 35 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.70 1j6yA8 THR 36 H -0.00 -0.12 0.00 -0.55 8.28 7.61 1j6yA8 THR 36 HA 0.00 -0.03 0.29 -0.75 4.39 3.89 1j6yA8 THR 36 HB 0.01 -0.11 0.18 -0.04 4.32 4.36 1j6yA8 THR 36 HG23 0.00 -0.01 -0.22 -0.04 1.22 0.95 1j6yA8 THR 37 H 0.01 0.13 0.20 -0.55 8.28 8.07 1j6yA8 THR 37 HA 0.01 -0.06 0.43 -0.75 4.39 4.02 1j6yA8 THR 37 HB 0.02 0.22 0.18 -0.04 4.32 4.70 1j6yA8 THR 37 HG23 0.06 -0.03 -0.26 -0.04 1.22 0.95 1j6yA8 THR 38 H 0.01 -0.02 0.24 -0.55 8.28 7.96 1j6yA8 THR 38 HA -0.05 0.31 0.91 -0.75 4.39 4.81 1j6yA8 THR 38 HB -0.03 -0.02 0.21 -0.04 4.32 4.43 1j6yA8 THR 38 HG23 -0.02 0.09 -0.08 -0.04 1.22 1.18 1j6yA8 ARG 39 H -0.07 0.27 0.22 -0.55 8.46 8.33 1j6yA8 ARG 39 HA 0.12 0.03 0.39 -0.75 4.34 4.12 1j6yA8 ARG 39 HB2 0.02 0.10 0.04 -0.04 1.90 2.02 1j6yA8 ARG 39 HB3 -0.04 0.04 0.18 -0.04 1.80 1.94 1j6yA8 ARG 39 HG2 -0.04 0.12 0.13 -0.04 1.67 1.84 1j6yA8 ARG 39 HG3 -0.02 -0.33 0.17 -0.04 1.67 1.45 1j6yA8 ARG 39 HD2 -0.01 0.06 0.03 -0.04 3.22 3.26 1j6yA8 ARG 39 HD3 0.01 0.02 -0.06 -0.04 3.22 3.15 1j6yA8 GLU 40 H 0.01 0.04 -0.30 -0.55 8.60 7.80 1j6yA8 GLU 40 HA 0.02 0.14 0.47 -0.75 4.29 4.17 1j6yA8 GLU 40 HB2 0.01 0.04 0.10 -0.04 2.09 2.19 1j6yA8 GLU 40 HB3 0.01 -0.12 0.14 -0.04 1.99 1.98 1j6yA8 GLU 40 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1j6yA8 GLU 40 HG3 0.01 0.00 -0.13 -0.04 2.34 2.18 1j6yA8 ALA 41 H 0.01 0.01 0.01 -0.55 8.40 7.89 1j6yA8 ALA 41 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1j6yA8 ALA 41 HB3 0.01 0.02 0.19 -0.04 1.41 1.59 1j6yA8 ALA 42 H 0.05 0.82 -0.31 -0.55 8.40 8.41 1j6yA8 ALA 42 HA 0.02 -0.00 0.26 -0.75 4.34 3.87 1j6yA8 ALA 42 HB3 0.10 0.05 0.00 -0.04 1.41 1.53 1j6yA8 VAL 43 H 0.04 0.42 -0.03 -0.55 8.24 8.12 1j6yA8 VAL 43 HA 0.01 -0.08 0.39 -0.75 4.13 3.70 1j6yA8 VAL 43 HB 0.02 0.19 0.22 -0.04 2.12 2.51 1j6yA8 VAL 43 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1j6yA8 VAL 43 HG23 0.03 0.00 0.14 -0.04 0.95 1.08 1j6yA8 GLU 44 H 0.01 0.40 -0.37 -0.55 8.60 8.10 1j6yA8 GLU 44 HA 0.01 -0.01 0.42 -0.75 4.29 3.95 1j6yA8 GLU 44 HB2 0.01 0.09 0.24 -0.04 2.09 2.38 1j6yA8 GLU 44 HB3 0.00 -0.03 0.03 -0.04 1.99 1.96 1j6yA8 GLU 44 HG2 0.00 -0.02 0.02 -0.04 2.34 2.31 1j6yA8 GLU 44 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 1j6yA8 GLN 45 H 0.00 0.66 0.04 -0.55 8.47 8.62 1j6yA8 GLN 45 HA -0.01 -0.00 0.43 -0.75 4.36 4.03 1j6yA8 GLN 45 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 1j6yA8 GLN 45 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.94 1j6yA8 GLN 45 HG2 -0.02 0.01 0.01 -0.04 2.40 2.36 1j6yA8 GLN 45 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1j6yA8 GLN 45 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 1j6yA8 GLN 45 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1j6yA8 LEU 46 H -0.01 0.62 -0.05 -0.55 8.37 8.38 1j6yA8 LEU 46 HA -0.02 0.04 0.38 -0.75 4.35 3.99 1j6yA8 LEU 46 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 1j6yA8 LEU 46 HB3 -0.00 -0.13 0.07 -0.04 1.64 1.54 1j6yA8 LEU 46 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 1j6yA8 LEU 46 HD13 -0.07 0.03 -0.15 -0.04 0.93 0.70 1j6yA8 LEU 46 HD23 -0.01 0.05 -0.25 -0.04 0.89 0.63 1j6yA8 LYS 47 H 0.00 0.66 -0.21 -0.55 8.42 8.32 1j6yA8 LYS 47 HA 0.01 0.01 0.39 -0.75 4.32 3.97 1j6yA8 LYS 47 HB2 0.00 0.20 0.29 -0.04 1.87 2.32 1j6yA8 LYS 47 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 1j6yA8 LYS 47 HG2 0.01 -0.01 0.02 -0.04 1.46 1.44 1j6yA8 LYS 47 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1j6yA8 LYS 47 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 1j6yA8 LYS 47 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1j6yA8 LYS 47 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1j6yA8 LYS 47 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1j6yA8 SER 48 H 0.00 0.46 -0.02 -0.55 8.46 8.36 1j6yA8 SER 48 HA 0.01 -0.01 0.40 -0.75 4.49 4.13 1j6yA8 SER 48 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1j6yA8 SER 48 HB3 0.00 0.02 0.16 -0.04 3.93 4.07 1j6yA8 ILE 49 H 0.00 0.28 -0.69 -0.55 8.25 7.30 1j6yA8 ILE 49 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 1j6yA8 ILE 49 HB -0.00 0.05 0.29 -0.04 1.89 2.18 1j6yA8 ILE 49 HG12 -0.03 -0.00 -0.01 -0.04 1.49 1.40 1j6yA8 ILE 49 HG13 -0.03 -0.06 -0.05 -0.04 1.21 1.03 1j6yA8 ILE 49 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1j6yA8 ILE 49 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 1j6yA8 ARG 50 H 0.02 0.45 -0.01 -0.55 8.46 8.37 1j6yA8 ARG 50 HA 0.04 0.02 0.32 -0.75 4.34 3.98 1j6yA8 ARG 50 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 1j6yA8 ARG 50 HB3 0.02 0.11 0.15 -0.04 1.80 2.04 1j6yA8 ARG 50 HG2 0.02 -0.04 -0.22 -0.04 1.67 1.39 1j6yA8 ARG 50 HG3 0.02 0.12 -0.12 -0.04 1.67 1.64 1j6yA8 ARG 50 HD2 0.01 0.05 -0.06 -0.04 3.22 3.18 1j6yA8 ARG 50 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1j6yA8 GLU 51 H 0.01 0.26 -0.39 -0.55 8.60 7.94 1j6yA8 GLU 51 HA 0.01 -0.01 0.42 -0.75 4.29 3.96 1j6yA8 GLU 51 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1j6yA8 GLU 51 HB3 0.01 0.04 0.31 -0.04 1.99 2.31 1j6yA8 GLU 51 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 1j6yA8 GLU 51 HG3 0.01 0.08 -0.05 -0.04 2.34 2.34 1j6yA8 ASP 52 H 0.01 1.06 0.21 -0.55 8.40 9.14 1j6yA8 ASP 52 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1j6yA8 ASP 52 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1j6yA8 ASP 52 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1j6yA8 ILE 53 H 0.04 0.96 -0.12 -0.55 8.25 8.57 1j6yA8 ILE 53 HA 0.07 -0.04 0.31 -0.75 4.18 3.76 1j6yA8 ILE 53 HB 0.06 0.05 0.09 -0.04 1.89 2.05 1j6yA8 ILE 53 HG12 0.06 0.06 0.05 -0.04 1.49 1.62 1j6yA8 ILE 53 HG13 0.13 -0.15 -0.16 -0.04 1.21 0.98 1j6yA8 ILE 53 HG23 0.09 -0.04 -0.07 -0.04 0.93 0.87 1j6yA8 ILE 53 HD13 0.20 -0.03 -0.03 -0.04 0.88 0.98 1j6yA8 VAL 54 H 0.03 0.18 -0.69 -0.55 8.24 7.21 1j6yA8 VAL 54 HA 0.02 -0.09 0.51 -0.75 4.13 3.81 1j6yA8 VAL 54 HB 0.02 0.04 0.54 -0.04 2.12 2.67 1j6yA8 VAL 54 HG13 0.01 -0.08 -0.04 -0.04 0.97 0.82 1j6yA8 VAL 54 HG23 0.01 -0.08 -0.08 -0.04 0.95 0.76 1j6yA8 SER 55 H 0.01 0.71 0.24 -0.55 8.46 8.88 1j6yA8 SER 55 HA 0.01 0.02 0.74 -0.75 4.49 4.50 1j6yA8 SER 55 HB2 0.01 -0.05 -0.04 -0.04 3.95 3.83 1j6yA8 SER 55 HB3 0.01 -0.08 0.06 -0.04 3.93 3.88 1j6yA8 GLY 56 H 0.01 0.02 0.07 -0.55 8.43 7.99 1j6yA8 GLY 56 HA2 0.01 -0.14 0.40 -0.51 4.01 3.77 1j6yA8 GLY 56 HA3 0.01 0.23 0.84 -0.51 4.01 4.58 1j6yA8 LYS 57 H 0.01 0.05 0.09 -0.55 8.42 8.02 1j6yA8 LYS 57 HA 0.02 0.17 0.42 -0.75 4.32 4.17 1j6yA8 LYS 57 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 1j6yA8 LYS 57 HB3 0.01 -0.06 0.18 -0.04 1.79 1.89 1j6yA8 LYS 57 HG2 0.02 -0.04 0.17 -0.04 1.46 1.57 1j6yA8 LYS 57 HG3 0.02 0.10 0.10 -0.04 1.46 1.64 1j6yA8 LYS 57 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 1j6yA8 LYS 57 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1j6yA8 LYS 57 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 1j6yA8 LYS 57 HE3 0.01 0.03 0.03 -0.04 2.99 3.02 1j6yA8 ALA 58 H 0.03 0.92 -0.33 -0.55 8.40 8.47 1j6yA8 ALA 58 HA 0.02 -0.00 0.46 -0.75 4.34 4.07 1j6yA8 ALA 58 HB3 0.03 0.06 0.00 -0.04 1.41 1.46 1j6yA8 ASN 59 H 0.04 0.01 0.04 -0.55 8.53 8.07 1j6yA8 ASN 59 HA 0.08 0.29 0.80 -0.75 4.76 5.18 1j6yA8 ASN 59 HB2 0.04 0.06 0.03 -0.04 2.88 2.96 1j6yA8 ASN 59 HB3 0.06 -0.18 0.13 -0.04 2.79 2.76 1j6yA8 ASN 59 HD21 0.04 0.04 -0.02 -0.04 7.03 7.05 1j6yA8 ASN 59 HD22 0.04 0.03 0.02 -0.04 7.74 7.79 1j6yA8 PHE 60 H 0.16 -0.12 0.15 -0.55 8.34 7.98 1j6yA8 PHE 60 HA 0.01 0.14 0.50 -0.75 4.62 4.52 1j6yA8 PHE 60 HB2 0.02 0.26 -0.25 -0.04 3.15 3.13 1j6yA8 PHE 60 HB3 0.02 -0.07 -0.09 -0.04 3.06 2.88 1j6yA8 PHE 60 HD2 0.03 -0.01 -0.31 -0.04 7.28 6.95 1j6yA8 PHE 60 HE2 0.06 0.25 -0.00 -0.04 7.38 7.65 1j6yA8 PHE 60 HZ 0.09 -0.13 -0.30 -0.04 7.32 6.94 1j6yA8 GLU 61 H 0.23 0.02 0.16 -0.55 8.60 8.47 1j6yA8 GLU 61 HA 0.23 0.27 0.28 -0.75 4.29 4.32 1j6yA8 GLU 61 HB2 0.10 -0.13 0.24 -0.04 2.09 2.25 1j6yA8 GLU 61 HB3 0.10 0.08 0.05 -0.04 1.99 2.18 1j6yA8 GLU 61 HG2 0.20 0.09 0.02 -0.04 2.34 2.61 1j6yA8 GLU 61 HG3 0.16 -0.01 0.09 -0.04 2.34 2.54 1j6yA8 GLU 62 H 0.05 0.10 0.04 -0.55 8.60 8.25 1j6yA8 GLU 62 HA 0.02 0.10 0.30 -0.75 4.29 3.96 1j6yA8 GLU 62 HB2 0.02 -0.10 0.05 -0.04 2.09 2.02 1j6yA8 GLU 62 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 1j6yA8 GLU 62 HG2 0.03 -0.07 0.10 -0.04 2.34 2.37 1j6yA8 GLU 62 HG3 0.02 0.05 0.03 -0.04 2.34 2.40 1j6yA8 VAL 63 H -0.03 -0.07 -0.63 -0.55 8.24 6.96 1j6yA8 VAL 63 HA -0.07 0.01 0.29 -0.75 4.13 3.61 1j6yA8 VAL 63 HB -0.25 0.20 -0.02 -0.04 2.12 2.01 1j6yA8 VAL 63 HG13 -0.13 0.00 -0.05 -0.04 0.97 0.74 1j6yA8 VAL 63 HG23 -0.04 -0.04 -0.19 -0.04 0.95 0.65 1j6yA8 ALA 64 H -0.22 0.55 -0.14 -0.55 8.40 8.04 1j6yA8 ALA 64 HA -0.23 0.01 0.31 -0.75 4.34 3.68 1j6yA8 ALA 64 HB3 -0.17 -0.01 0.25 -0.04 1.41 1.45 1j6yA8 THR 65 H -0.01 0.49 -0.07 -0.55 8.28 8.14 1j6yA8 THR 65 HA 0.04 0.17 0.44 -0.75 4.39 4.29 1j6yA8 THR 65 HB 0.05 -0.05 -0.02 -0.04 4.32 4.25 1j6yA8 THR 65 HG23 0.06 0.00 0.08 -0.04 1.22 1.32 1j6yA8 ARG 66 H -0.02 0.30 -0.85 -0.55 8.46 7.34 1j6yA8 ARG 66 HA 0.06 0.04 0.75 -0.75 4.34 4.43 1j6yA8 ARG 66 HB2 -0.00 0.08 0.07 -0.04 1.90 2.01 1j6yA8 ARG 66 HB3 -0.02 -0.01 0.12 -0.04 1.80 1.85 1j6yA8 ARG 66 HG2 0.03 -0.02 0.04 -0.04 1.67 1.67 1j6yA8 ARG 66 HG3 0.03 -0.03 0.01 -0.04 1.67 1.64 1j6yA8 ARG 66 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.11 1j6yA8 ARG 66 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1j6yA8 VAL 67 H -0.07 0.92 0.25 -0.55 8.24 8.79 1j6yA8 VAL 67 HA -0.07 0.03 0.76 -0.75 4.13 4.09 1j6yA8 VAL 67 HB -0.08 -0.10 0.10 -0.04 2.12 2.00 1j6yA8 VAL 67 HG13 -0.16 -0.04 -0.03 -0.04 0.97 0.70 1j6yA8 VAL 67 HG23 -0.11 -0.08 -0.00 -0.04 0.95 0.72 1j6yA8 SER 68 H -0.08 0.34 -0.26 -0.55 8.46 7.91 1j6yA8 SER 68 HA -0.19 -0.07 0.85 -0.75 4.49 4.33 1j6yA8 SER 68 HB2 -0.10 -0.34 -0.59 -0.04 3.95 2.88 1j6yA8 SER 68 HB3 -0.10 0.11 -0.41 -0.04 3.93 3.48 1j6yA8 ASP 69 H -0.18 0.17 -0.13 -0.55 8.40 7.72 1j6yA8 ASP 69 HA -0.17 0.16 0.27 -0.75 4.63 4.14 1j6yA8 ASP 69 HB2 0.02 0.08 -0.03 -0.04 2.71 2.74 1j6yA8 ASP 69 HB3 -0.01 -0.05 0.05 -0.04 2.70 2.65 1j6yA8 CYS 70 H -0.22 1.02 0.19 -0.55 8.50 8.94 1j6yA8 CYS 70 HA -0.61 0.13 0.33 -0.75 4.58 3.68 1j6yA8 CYS 70 HB2 -0.45 0.09 -0.03 -0.04 2.97 2.54 1j6yA8 CYS 70 HB3 -0.29 0.05 -0.29 -0.04 2.97 2.40 1j6yA8 SER 71 H -0.24 0.27 0.35 -0.55 8.46 8.29 1j6yA8 SER 71 HA -0.11 0.04 0.33 -0.75 4.49 3.99 1j6yA8 SER 71 HB2 -0.10 0.01 0.16 -0.04 3.95 3.98 1j6yA8 SER 71 HB3 -0.06 -0.00 0.11 -0.04 3.93 3.93 1j6yA8 SER 72 H -0.07 0.36 -0.57 -0.55 8.46 7.64 1j6yA8 SER 72 HA 0.08 0.10 0.06 -0.75 4.49 3.98 1j6yA8 SER 72 HB2 -0.02 0.03 -0.12 -0.04 3.95 3.81 1j6yA8 SER 72 HB3 -0.10 -0.19 -0.34 -0.04 3.93 3.25 1j6yA8 ALA 73 H -0.09 0.26 -0.97 -0.55 8.40 7.06 1j6yA8 ALA 73 HA 0.03 0.05 0.18 -0.75 4.34 3.84 1j6yA8 ALA 73 HB3 0.10 0.01 0.11 -0.04 1.41 1.59 1j6yA8 LYS 74 H 0.05 0.49 -0.40 -0.55 8.42 8.01 1j6yA8 LYS 74 HA 0.11 -0.01 0.47 -0.75 4.32 4.14 1j6yA8 LYS 74 HB2 0.13 -0.07 0.10 -0.04 1.87 1.99 1j6yA8 LYS 74 HB3 0.06 0.09 0.08 -0.04 1.79 1.97 1j6yA8 LYS 74 HG2 0.07 -0.05 -0.01 -0.04 1.46 1.43 1j6yA8 LYS 74 HG3 0.07 -0.02 0.07 -0.04 1.46 1.55 1j6yA8 LYS 74 HD2 0.15 0.02 0.02 -0.04 1.69 1.85 1j6yA8 LYS 74 HD3 0.14 -0.03 0.01 -0.04 1.68 1.76 1j6yA8 LYS 74 HE2 0.06 -0.01 0.04 -0.04 2.99 3.04 1j6yA8 LYS 74 HE3 0.07 -0.01 0.03 -0.04 2.99 3.03 1j6yA8 ARG 75 H 0.06 0.25 -0.37 -0.55 8.46 7.84 1j6yA8 ARG 75 HA 0.07 0.07 0.74 -0.75 4.34 4.47 1j6yA8 ARG 75 HB2 0.07 -0.04 -0.08 -0.04 1.90 1.80 1j6yA8 ARG 75 HB3 0.11 -0.02 0.07 -0.04 1.80 1.91 1j6yA8 ARG 75 HG2 0.02 -0.06 -0.06 -0.04 1.67 1.53 1j6yA8 ARG 75 HG3 0.04 0.05 0.02 -0.04 1.67 1.74 1j6yA8 ARG 75 HD2 0.05 -0.13 -0.67 -0.04 3.22 2.43 1j6yA8 ARG 75 HD3 0.03 -0.05 -0.14 -0.04 3.22 3.01 1j6yA8 GLY 76 H 0.08 0.24 -0.42 -0.55 8.43 7.79 1j6yA8 GLY 76 HA2 0.07 0.03 0.17 -0.51 4.01 3.78 1j6yA8 GLY 76 HA3 0.06 -0.10 0.14 -0.51 4.01 3.60 1j6yA8 GLY 77 H 0.12 0.03 -0.34 -0.55 8.43 7.70 1j6yA8 GLY 77 HA2 0.23 -0.05 0.35 -0.51 4.01 4.03 1j6yA8 GLY 77 HA3 0.12 -0.06 0.34 -0.51 4.01 3.90 1j6yA8 ASP 78 H 0.08 0.15 0.07 -0.55 8.40 8.15 1j6yA8 ASP 78 HA 0.11 0.03 0.88 -0.75 4.63 4.89 1j6yA8 ASP 78 HB2 0.02 0.03 -0.13 -0.04 2.71 2.58 1j6yA8 ASP 78 HB3 0.02 0.05 -0.28 -0.04 2.70 2.45 1j6yA8 LEU 79 H -0.09 0.51 0.39 -0.55 8.37 8.63 1j6yA8 LEU 79 HA -0.14 0.08 0.51 -0.75 4.35 4.05 1j6yA8 LEU 79 HB2 -0.09 0.13 0.20 -0.04 1.64 1.83 1j6yA8 LEU 79 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.24 1j6yA8 LEU 79 HG -0.52 -0.01 -0.08 -0.04 1.64 0.99 1j6yA8 LEU 79 HD13 -0.87 0.04 -0.18 -0.04 0.93 -0.12 1j6yA8 LEU 79 HD23 -0.99 -0.01 -0.14 -0.04 0.89 -0.29 1j6yA8 GLY 80 H 0.09 0.23 0.06 -0.55 8.43 8.27 1j6yA8 GLY 80 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1j6yA8 GLY 80 HA3 0.04 0.19 0.81 -0.51 4.01 4.53 1j6yA8 SER 81 H 0.13 0.31 0.01 -0.55 8.46 8.36 1j6yA8 SER 81 HA -0.10 0.15 0.48 -0.75 4.49 4.27 1j6yA8 SER 81 HB2 -0.07 0.02 -0.11 -0.04 3.95 3.75 1j6yA8 SER 81 HB3 0.00 -0.00 -0.39 -0.04 3.93 3.50 1j6yA8 PHE 82 H -0.64 0.30 -0.21 -0.55 8.34 7.24 1j6yA8 PHE 82 HA -0.02 0.04 0.48 -0.75 4.62 4.36 1j6yA8 PHE 82 HB2 -0.06 -0.01 -0.09 -0.04 3.15 2.95 1j6yA8 PHE 82 HB3 -0.08 0.12 -0.19 -0.04 3.06 2.87 1j6yA8 PHE 82 HD2 -0.05 -0.09 -0.29 -0.04 7.28 6.81 1j6yA8 PHE 82 HE2 0.09 -0.12 -0.13 -0.04 7.38 7.17 1j6yA8 PHE 82 HZ 0.31 -0.03 -0.26 -0.04 7.32 7.30 1j6yA8 GLY 83 H 0.02 0.14 0.07 -0.55 8.43 8.11 1j6yA8 GLY 83 HA2 0.08 -0.06 0.50 -0.51 4.01 4.02 1j6yA8 GLY 83 HA3 0.06 -0.05 0.47 -0.51 4.01 3.98 1j6yA8 ARG 84 H 0.07 0.02 0.09 -0.55 8.46 8.09 1j6yA8 ARG 84 HA 0.13 0.25 0.76 -0.75 4.34 4.73 1j6yA8 ARG 84 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.87 1j6yA8 ARG 84 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1j6yA8 ARG 84 HG2 0.03 -0.14 0.03 -0.04 1.67 1.56 1j6yA8 ARG 84 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 1j6yA8 ARG 84 HD2 0.05 0.19 -0.44 -0.04 3.22 2.99 1j6yA8 ARG 84 HD3 -0.03 -0.02 -0.17 -0.04 3.22 2.96 1j6yA8 GLY 85 H 0.08 0.14 0.08 -0.55 8.43 8.18 1j6yA8 GLY 85 HA2 0.04 -0.01 0.26 -0.51 4.01 3.79 1j6yA8 GLY 85 HA3 0.04 0.06 0.46 -0.51 4.01 4.06 1j6yA8 GLN 86 H 0.00 0.13 0.11 -0.55 8.47 8.17 1j6yA8 GLN 86 HA -0.07 0.04 0.38 -0.75 4.36 3.95 1j6yA8 GLN 86 HB2 0.09 0.22 -0.82 -0.04 2.15 1.59 1j6yA8 GLN 86 HB3 -0.21 0.01 0.07 -0.04 2.02 1.85 1j6yA8 GLN 86 HG2 0.12 0.01 -0.07 -0.04 2.40 2.42 1j6yA8 GLN 86 HG3 -0.07 0.01 -0.01 -0.04 2.39 2.28 1j6yA8 GLN 86 HE21 0.08 0.27 -0.19 -0.04 6.97 7.09 1j6yA8 GLN 86 HE22 0.03 -0.04 0.03 -0.04 7.69 7.68 1j6yA8 MET 87 H -0.09 0.50 0.32 -0.55 8.47 8.65 1j6yA8 MET 87 HA -0.21 0.11 0.63 -0.75 4.52 4.30 1j6yA8 MET 87 HB2 -0.61 0.10 0.10 -0.04 2.15 1.70 1j6yA8 MET 87 HB3 -0.10 -0.23 0.18 -0.04 2.03 1.84 1j6yA8 MET 87 HG2 -0.61 -0.08 0.03 -0.04 2.63 1.92 1j6yA8 MET 87 HG3 -0.57 0.04 -0.02 -0.04 2.56 1.98 1j6yA8 MET 87 HE3 -1.21 0.00 -0.14 -0.04 2.10 0.71 1j6yA8 GLN 88 H -0.02 0.14 -0.85 -0.55 8.47 7.19 1j6yA8 GLN 88 HA 0.03 -0.00 0.20 -0.75 4.36 3.83 1j6yA8 GLN 88 HB2 0.00 0.02 -0.18 -0.04 2.15 1.95 1j6yA8 GLN 88 HB3 0.04 0.00 0.12 -0.04 2.02 2.13 1j6yA8 GLN 88 HG2 0.02 0.03 0.09 -0.04 2.40 2.50 1j6yA8 GLN 88 HG3 0.01 0.05 0.03 -0.04 2.39 2.43 1j6yA8 GLN 88 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 1j6yA8 GLN 88 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1j6yA8 LYS 89 H 0.05 0.08 0.20 -0.55 8.42 8.19 1j6yA8 LYS 89 HA 0.10 0.16 0.85 -0.75 4.32 4.67 1j6yA8 LYS 89 HB2 0.04 0.00 0.10 -0.04 1.87 1.97 1j6yA8 LYS 89 HB3 0.04 0.04 0.07 -0.04 1.79 1.91 1j6yA8 LYS 89 HG2 0.04 0.04 -0.01 -0.04 1.46 1.49 1j6yA8 LYS 89 HG3 0.04 -0.11 -0.29 -0.04 1.46 1.06 1j6yA8 LYS 89 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1j6yA8 LYS 89 HD3 0.02 0.04 -0.00 -0.04 1.68 1.69 1j6yA8 LYS 89 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1j6yA8 LYS 89 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1j6yA8 PRO 90 HA 0.06 0.16 0.49 -0.51 4.44 4.63 1j6yA8 PRO 90 HB2 0.06 0.13 0.01 -0.04 2.28 2.44 1j6yA8 PRO 90 HB3 0.05 0.05 0.10 -0.04 2.02 2.17 1j6yA8 PRO 90 HG2 0.08 -0.02 0.13 -0.04 2.03 2.18 1j6yA8 PRO 90 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1j6yA8 PRO 90 HD2 0.08 0.30 0.12 -0.04 3.68 4.14 1j6yA8 PRO 90 HD3 0.05 -0.01 0.25 -0.04 3.65 3.89 1j6yA8 PHE 91 H 0.20 0.18 0.01 -0.55 8.34 8.18 1j6yA8 PHE 91 HA 0.02 0.11 0.37 -0.75 4.62 4.37 1j6yA8 PHE 91 HB2 -0.07 -0.01 0.09 -0.04 3.15 3.11 1j6yA8 PHE 91 HB3 -0.04 0.09 0.19 -0.04 3.06 3.27 1j6yA8 PHE 91 HD2 0.01 0.04 -0.44 -0.04 7.28 6.84 1j6yA8 PHE 91 HE2 0.19 0.05 -0.16 -0.04 7.38 7.42 1j6yA8 PHE 91 HZ -0.06 0.04 -0.20 -0.04 7.32 7.06 1j6yA8 GLU 92 H 0.40 0.34 -0.17 -0.55 8.60 8.62 1j6yA8 GLU 92 HA 0.65 0.06 0.32 -0.75 4.29 4.57 1j6yA8 GLU 92 HB2 0.32 0.09 0.08 -0.04 2.09 2.54 1j6yA8 GLU 92 HB3 0.24 -0.07 0.10 -0.04 1.99 2.22 1j6yA8 GLU 92 HG2 0.67 -0.02 -0.06 -0.04 2.34 2.89 1j6yA8 GLU 92 HG3 0.34 0.06 0.11 -0.04 2.34 2.80 1j6yA8 GLU 93 H 0.20 0.25 -0.30 -0.55 8.60 8.21 1j6yA8 GLU 93 HA 0.22 -0.01 0.32 -0.75 4.29 4.06 1j6yA8 GLU 93 HB2 0.06 -0.06 0.08 -0.04 2.09 2.14 1j6yA8 GLU 93 HB3 0.09 0.03 0.17 -0.04 1.99 2.24 1j6yA8 GLU 93 HG2 0.08 0.16 0.08 -0.04 2.34 2.62 1j6yA8 GLU 93 HG3 0.05 0.02 -0.31 -0.04 2.34 2.06 1j6yA8 ALA 94 H 0.07 0.30 -0.82 -0.55 8.40 7.41 1j6yA8 ALA 94 HA -0.03 0.00 0.43 -0.75 4.34 3.98 1j6yA8 ALA 94 HB3 -0.24 -0.00 0.17 -0.04 1.41 1.31 1j6yA8 THR 95 H -0.07 0.51 0.06 -0.55 8.28 8.24 1j6yA8 THR 95 HA -0.09 -0.05 0.39 -0.75 4.39 3.89 1j6yA8 THR 95 HB -0.06 0.08 0.02 -0.04 4.32 4.32 1j6yA8 THR 95 HG23 -0.00 -0.03 -0.07 -0.04 1.22 1.09 1j6yA8 TYR 96 H 0.11 0.47 -0.37 -0.55 8.29 7.95 1j6yA8 TYR 96 HA -0.02 0.04 0.49 -0.75 4.56 4.32 1j6yA8 TYR 96 HB2 0.02 0.04 0.08 -0.04 3.06 3.16 1j6yA8 TYR 96 HB3 -0.00 -0.04 -0.03 -0.04 2.98 2.87 1j6yA8 TYR 96 HD2 0.02 0.03 -0.19 -0.04 7.15 6.97 1j6yA8 TYR 96 HE2 -0.02 0.12 -0.07 -0.04 6.85 6.83 1j6yA8 ALA 97 H 0.08 0.35 -0.29 -0.55 8.40 7.99 1j6yA8 ALA 97 HA 0.05 0.03 0.65 -0.75 4.34 4.31 1j6yA8 ALA 97 HB3 0.03 -0.00 0.15 -0.04 1.41 1.55 1j6yA8 LEU 98 H -0.00 0.22 -0.32 -0.55 8.37 7.71 1j6yA8 LEU 98 HA -0.01 0.00 0.53 -0.75 4.35 4.11 1j6yA8 LEU 98 HB2 -0.05 0.25 0.10 -0.04 1.64 1.90 1j6yA8 LEU 98 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.59 1j6yA8 LEU 98 HG -0.02 -0.14 0.05 -0.04 1.64 1.49 1j6yA8 LEU 98 HD13 -0.04 0.06 -0.07 -0.04 0.93 0.84 1j6yA8 LEU 98 HD23 -0.03 -0.04 -0.16 -0.04 0.89 0.63 1j6yA8 LYS 99 H -0.01 -0.02 0.01 -0.55 8.42 7.85 1j6yA8 LYS 99 HA -0.01 0.29 0.82 -0.75 4.32 4.67 1j6yA8 LYS 99 HB2 -0.00 0.15 -0.02 -0.04 1.87 1.95 1j6yA8 LYS 99 HB3 -0.01 -0.16 0.16 -0.04 1.79 1.74 1j6yA8 LYS 99 HG2 -0.00 -0.03 0.04 -0.04 1.46 1.43 1j6yA8 LYS 99 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1j6yA8 LYS 99 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1j6yA8 LYS 99 HD3 -0.00 0.07 -0.01 -0.04 1.68 1.69 1j6yA8 LYS 99 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.95 1j6yA8 LYS 99 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1j6yA8 VAL 100 H -0.01 0.09 0.05 -0.55 8.24 7.82 1j6yA8 VAL 100 HA -0.02 0.16 0.84 -0.75 4.13 4.35 1j6yA8 VAL 100 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 1j6yA8 VAL 100 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1j6yA8 VAL 100 HG23 -0.01 0.06 -0.15 -0.04 0.95 0.80 1j6yA8 GLY 101 H -0.01 0.12 0.09 -0.55 8.43 8.09 1j6yA8 GLY 101 HA2 -0.01 0.22 0.57 -0.51 4.01 4.28 1j6yA8 GLY 101 HA3 -0.00 0.06 0.39 -0.51 4.01 3.95 1j6yA8 ASP 102 H -0.01 0.33 -0.45 -0.55 8.40 7.72 1j6yA8 ASP 102 HA -0.00 0.28 0.85 -0.75 4.63 5.00 1j6yA8 ASP 102 HB2 -0.01 -0.09 -0.05 -0.04 2.71 2.51 1j6yA8 ASP 102 HB3 -0.01 0.06 -0.01 -0.04 2.70 2.69 1j6yA8 ILE 103 H -0.01 0.05 0.10 -0.55 8.25 7.84 1j6yA8 ILE 103 HA 0.01 0.15 0.48 -0.75 4.18 4.06 1j6yA8 ILE 103 HB 0.02 0.26 -0.21 -0.04 1.89 1.92 1j6yA8 ILE 103 HG12 0.01 0.02 -0.02 -0.04 1.49 1.46 1j6yA8 ILE 103 HG13 0.01 -0.12 -0.45 -0.04 1.21 0.61 1j6yA8 ILE 103 HG23 0.06 -0.01 0.11 -0.04 0.93 1.05 1j6yA8 ILE 103 HD13 0.03 0.03 -0.13 -0.04 0.88 0.77 1j6yA8 SER 104 H -0.01 -0.15 -0.80 -0.55 8.46 6.96 1j6yA8 SER 104 HA -0.03 0.00 0.26 -0.75 4.49 3.97 1j6yA8 SER 104 HB2 -0.08 -0.03 -0.15 -0.04 3.95 3.65 1j6yA8 SER 104 HB3 -0.01 0.09 -0.46 -0.04 3.93 3.52 1j6yA8 ASP 105 H 0.02 0.40 0.50 -0.55 8.40 8.77 1j6yA8 ASP 105 HA 0.02 -0.09 0.41 -0.75 4.63 4.21 1j6yA8 ASP 105 HB2 0.01 0.05 -0.48 -0.04 2.71 2.25 1j6yA8 ASP 105 HB3 0.00 0.18 0.33 -0.04 2.70 3.17 1j6yA8 ILE 106 H 0.01 0.04 0.01 -0.55 8.25 7.77 1j6yA8 ILE 106 HA 0.01 -0.15 0.38 -0.75 4.18 3.66 1j6yA8 ILE 106 HB 0.01 0.11 0.18 -0.04 1.89 2.15 1j6yA8 ILE 106 HG12 0.01 -0.06 -0.25 -0.04 1.49 1.14 1j6yA8 ILE 106 HG13 0.01 0.24 -0.73 -0.04 1.21 0.68 1j6yA8 ILE 106 HG23 0.01 -0.02 0.09 -0.04 0.93 0.97 1j6yA8 ILE 106 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 1j6yA8 VAL 107 H 0.03 0.06 0.03 -0.55 8.24 7.82 1j6yA8 VAL 107 HA 0.01 0.30 0.75 -0.75 4.13 4.43 1j6yA8 VAL 107 HB 0.13 -0.23 0.05 -0.04 2.12 2.03 1j6yA8 VAL 107 HG13 -0.05 0.00 -0.08 -0.04 0.97 0.81 1j6yA8 VAL 107 HG23 -0.01 -0.08 -0.61 -0.04 0.95 0.21 1j6yA8 ASP 108 H 0.04 0.16 -0.13 -0.55 8.40 7.93 1j6yA8 ASP 108 HA 0.08 -0.05 0.22 -0.75 4.63 4.12 1j6yA8 ASP 108 HB2 0.08 0.02 0.02 -0.04 2.71 2.78 1j6yA8 ASP 108 HB3 0.06 -0.06 0.09 -0.04 2.70 2.76 1j6yA8 THR 109 H 0.19 0.95 0.59 -0.55 8.28 9.46 1j6yA8 THR 109 HA 0.06 0.07 0.75 -0.75 4.39 4.51 1j6yA8 THR 109 HB -0.03 -0.26 0.21 -0.04 4.32 4.19 1j6yA8 THR 109 HG23 0.06 -0.03 -0.35 -0.04 1.22 0.85 1j6yA8 ASP 110 H -0.00 0.06 0.14 -0.55 8.40 8.05 1j6yA8 ASP 110 HA 0.05 0.01 0.32 -0.75 4.63 4.26 1j6yA8 ASP 110 HB2 -0.04 -0.01 0.14 -0.04 2.71 2.76 1j6yA8 ASP 110 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1j6yA8 SER 111 H 0.07 0.08 0.11 -0.55 8.46 8.17 1j6yA8 SER 111 HA 0.05 -0.03 0.40 -0.75 4.49 4.16 1j6yA8 SER 111 HB2 0.31 0.19 0.22 -0.04 3.95 4.63 1j6yA8 SER 111 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1j6yA8 GLY 112 H 0.36 1.06 -0.09 -0.55 8.43 9.21 1j6yA8 GLY 112 HA2 0.17 -0.07 0.23 -0.51 4.01 3.84 1j6yA8 GLY 112 HA3 -0.71 0.01 0.41 -0.51 4.01 3.21 1j6yA8 VAL 113 H -0.71 0.11 0.06 -0.55 8.24 7.14 1j6yA8 VAL 113 HA 0.09 0.15 0.44 -0.75 4.13 4.05 1j6yA8 VAL 113 HB -0.03 -0.04 -0.04 -0.04 2.12 1.97 1j6yA8 VAL 113 HG13 0.02 -0.02 -0.02 -0.04 0.97 0.91 1j6yA8 VAL 113 HG23 -0.20 -0.00 0.02 -0.04 0.95 0.73 1j6yA8 HIS 114 H 0.29 0.34 0.03 -0.55 8.41 8.53 1j6yA8 HIS 114 HA -0.08 0.22 1.07 -0.75 4.63 5.09 1j6yA8 HIS 114 HB2 0.09 -0.03 0.02 -0.04 3.26 3.30 1j6yA8 HIS 114 HB3 -0.01 0.16 0.25 -0.04 3.20 3.56 1j6yA8 HIS 114 HD2 -0.03 0.05 -0.10 -0.04 6.97 6.85 1j6yA8 HIS 114 HE1 -0.06 -0.09 -0.13 -0.04 7.75 7.43 1j6yA8 ILE 115 H 0.13 0.39 0.36 -0.55 8.25 8.58 1j6yA8 ILE 115 HA 0.07 0.12 0.77 -0.75 4.18 4.38 1j6yA8 ILE 115 HB 0.07 0.04 0.10 -0.04 1.89 2.05 1j6yA8 ILE 115 HG12 0.22 -0.12 -0.16 -0.04 1.49 1.38 1j6yA8 ILE 115 HG13 0.27 0.14 -0.32 -0.04 1.21 1.26 1j6yA8 ILE 115 HG23 -0.01 -0.01 -0.39 -0.04 0.93 0.48 1j6yA8 ILE 115 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 1j6yA8 ILE 116 H 0.06 0.28 0.14 -0.55 8.25 8.17 1j6yA8 ILE 116 HA 0.20 0.35 0.93 -0.75 4.18 4.90 1j6yA8 ILE 116 HB -0.08 -0.06 -0.15 -0.04 1.89 1.56 1j6yA8 ILE 116 HG12 0.14 0.06 -0.07 -0.04 1.49 1.58 1j6yA8 ILE 116 HG13 0.18 0.13 -0.70 -0.04 1.21 0.77 1j6yA8 ILE 116 HG23 -0.00 0.03 -0.09 -0.04 0.93 0.83 1j6yA8 ILE 116 HD13 -0.76 -0.02 -0.22 -0.04 0.88 -0.17 1j6yA8 LYS 117 H 0.03 0.30 0.07 -0.55 8.42 8.26 1j6yA8 LYS 117 HA -0.03 -0.05 0.53 -0.75 4.32 4.01 1j6yA8 LYS 117 HB2 -0.12 0.10 -0.00 -0.04 1.87 1.81 1j6yA8 LYS 117 HB3 -0.06 0.14 -0.22 -0.04 1.79 1.61 1j6yA8 LYS 117 HG2 -0.25 -0.10 -0.20 -0.04 1.46 0.87 1j6yA8 LYS 117 HG3 -0.31 0.01 0.06 -0.04 1.46 1.18 1j6yA8 LYS 117 HD2 -0.50 0.02 -0.18 -0.04 1.69 0.99 1j6yA8 LYS 117 HD3 -2.00 -0.01 -0.11 -0.04 1.68 -0.47 1j6yA8 LYS 117 HE2 -0.19 0.05 -0.07 -0.04 2.99 2.73 1j6yA8 LYS 117 HE3 -0.30 0.02 -0.09 -0.04 2.99 2.59 1j6yA8 ARG 118 H -0.04 0.08 0.08 -0.55 8.46 8.03 1j6yA8 ARG 118 HA -0.04 0.11 0.95 -0.75 4.34 4.61 1j6yA8 ARG 118 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 1j6yA8 ARG 118 HB3 -0.04 -0.03 0.23 -0.04 1.80 1.92 1j6yA8 ARG 118 HG2 -0.04 0.00 -0.11 -0.04 1.67 1.48 1j6yA8 ARG 118 HG3 -0.04 -0.06 -0.11 -0.04 1.67 1.42 1j6yA8 ARG 118 HD2 -0.10 0.24 0.05 -0.04 3.22 3.37 1j6yA8 ARG 118 HD3 -0.08 0.07 0.08 -0.04 3.22 3.25 1j6yA8 THR 119 H -0.04 0.13 0.18 -0.55 8.28 8.01 1j6yA8 THR 119 HA -0.03 0.05 0.36 -0.75 4.39 4.02 1j6yA8 THR 119 HB -0.02 -0.13 0.19 -0.04 4.32 4.32 1j6yA8 THR 119 HG23 -0.02 -0.00 0.10 -0.04 1.22 1.25 1j6yA8 ALA 120 H -0.02 0.09 0.07 -0.55 8.40 7.99 1j6yA8 ALA 120 HA -0.02 -0.00 0.17 -0.75 4.34 3.74 1j6yA8 ALA 120 HB3 -0.02 0.01 -0.32 -0.04 1.41 1.04