============================================================================= 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 34.792 15.084 3.190 -99.200 -91.000 HIS 12 0.900 0.993 3.770 -2.041 -99.200 -91.000 HIS 17 0.900 -8.947 -2.365 5.248 -99.200 -91.000 TRP 26 1.040 -13.088 9.628 -3.705 -99.200 -91.000 TRP6 26 1.020 -13.042 10.579 -5.905 -99.200 -91.000 PHE 60 1.000 2.076 -1.539 -7.781 -99.200 -91.000 PHE 82 1.000 8.971 5.419 1.840 -99.200 -91.000 PHE 91 1.000 5.073 2.081 2.764 -99.200 -91.000 TYR 96 0.840 13.679 1.773 6.071 -99.200 -91.000 HIS 114 0.900 -1.719 1.419 1.557 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6yA4 HIS 1 H 0.14 0.00 0.04 -0.55 8.41 8.04 1j6yA4 HIS 1 HA -0.00 -0.04 0.12 -0.75 4.63 3.96 1j6yA4 HIS 1 HB2 -0.00 -0.00 0.04 -0.04 3.26 3.26 1j6yA4 HIS 1 HB3 -0.00 0.10 0.02 -0.04 3.20 3.28 1j6yA4 HIS 1 HD2 -0.00 0.01 0.03 -0.04 6.97 6.97 1j6yA4 HIS 1 HE1 -0.00 0.01 0.03 -0.04 7.75 7.75 1j6yA4 MET 2 H -0.56 0.09 0.09 -0.55 8.47 7.55 1j6yA4 MET 2 HA -0.09 0.05 0.60 -0.75 4.52 4.33 1j6yA4 MET 2 HB2 -0.32 -0.02 0.11 -0.04 2.15 1.87 1j6yA4 MET 2 HB3 -0.21 0.02 0.12 -0.04 2.03 1.93 1j6yA4 MET 2 HG2 -0.07 0.02 -0.05 -0.04 2.63 2.48 1j6yA4 MET 2 HG3 -0.09 -0.00 0.02 -0.04 2.56 2.44 1j6yA4 MET 2 HE3 -0.04 0.01 -0.10 -0.04 2.10 1.93 1j6yA4 ALA 3 H -0.03 0.06 0.16 -0.55 8.40 8.05 1j6yA4 ALA 3 HA -0.01 0.04 0.44 -0.75 4.34 4.05 1j6yA4 ALA 3 HB3 0.01 0.01 -0.27 -0.04 1.41 1.12 1j6yA4 SER 4 H -0.01 0.06 0.15 -0.55 8.46 8.11 1j6yA4 SER 4 HA -0.01 -0.02 0.40 -0.75 4.49 4.10 1j6yA4 SER 4 HB2 -0.01 0.22 0.10 -0.04 3.95 4.21 1j6yA4 SER 4 HB3 -0.01 -0.02 0.12 -0.04 3.93 3.98 1j6yA4 ARG 5 H -0.01 0.09 0.10 -0.55 8.46 8.09 1j6yA4 ARG 5 HA 0.00 0.24 0.79 -0.75 4.34 4.61 1j6yA4 ARG 5 HB2 -0.00 -0.14 0.14 -0.04 1.90 1.86 1j6yA4 ARG 5 HB3 -0.00 0.04 -0.19 -0.04 1.80 1.61 1j6yA4 ARG 5 HG2 -0.01 0.13 -0.27 -0.04 1.67 1.48 1j6yA4 ARG 5 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.52 1j6yA4 ARG 5 HD2 -0.01 -0.09 -0.12 -0.04 3.22 2.96 1j6yA4 ARG 5 HD3 -0.01 0.03 -0.02 -0.04 3.22 3.18 1j6yA4 ASP 6 H 0.00 0.03 0.08 -0.55 8.40 7.97 1j6yA4 ASP 6 HA -0.01 0.20 0.88 -0.75 4.63 4.94 1j6yA4 ASP 6 HB2 0.03 0.03 -0.19 -0.04 2.71 2.54 1j6yA4 ASP 6 HB3 0.06 -0.21 0.17 -0.04 2.70 2.68 1j6yA4 GLN 7 H 0.03 0.00 0.16 -0.55 8.47 8.12 1j6yA4 GLN 7 HA -0.02 0.03 0.46 -0.75 4.36 4.08 1j6yA4 GLN 7 HB2 -0.04 -0.15 -0.29 -0.04 2.15 1.63 1j6yA4 GLN 7 HB3 -0.10 0.15 0.02 -0.04 2.02 2.05 1j6yA4 GLN 7 HG2 -0.17 -0.01 0.18 -0.04 2.40 2.36 1j6yA4 GLN 7 HG3 -0.05 -0.01 0.07 -0.04 2.39 2.36 1j6yA4 GLN 7 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1j6yA4 GLN 7 HE22 -0.02 0.00 -0.07 -0.04 7.69 7.57 1j6yA4 VAL 8 H -0.41 0.42 0.17 -0.55 8.24 7.87 1j6yA4 VAL 8 HA -0.44 0.25 0.86 -0.75 4.13 4.05 1j6yA4 VAL 8 HB -1.30 0.09 -0.20 -0.04 2.12 0.67 1j6yA4 VAL 8 HG13 -0.47 -0.07 -0.10 -0.04 0.97 0.29 1j6yA4 VAL 8 HG23 -0.43 0.04 -0.21 -0.04 0.95 0.31 1j6yA4 LYS 9 H -0.26 0.18 0.13 -0.55 8.42 7.91 1j6yA4 LYS 9 HA -0.14 -0.05 0.57 -0.75 4.32 3.94 1j6yA4 LYS 9 HB2 -0.08 -0.09 0.19 -0.04 1.87 1.85 1j6yA4 LYS 9 HB3 -0.01 0.06 0.30 -0.04 1.79 2.10 1j6yA4 LYS 9 HG2 -0.11 -0.22 0.28 -0.04 1.46 1.38 1j6yA4 LYS 9 HG3 -0.10 -0.04 0.08 -0.04 1.46 1.35 1j6yA4 LYS 9 HD2 -0.01 -0.07 -0.21 -0.04 1.69 1.36 1j6yA4 LYS 9 HD3 -0.04 -0.07 -0.01 -0.04 1.68 1.53 1j6yA4 LYS 9 HE2 -0.03 -0.07 0.08 -0.04 2.99 2.94 1j6yA4 LYS 9 HE3 0.00 -0.01 0.11 -0.04 2.99 3.04 1j6yA4 ALA 10 H 0.20 0.15 0.19 -0.55 8.40 8.39 1j6yA4 ALA 10 HA 0.10 0.29 0.59 -0.75 4.34 4.57 1j6yA4 ALA 10 HB3 0.44 0.00 -0.23 -0.04 1.41 1.58 1j6yA4 SER 11 H 0.11 0.30 0.42 -0.55 8.46 8.74 1j6yA4 SER 11 HA 0.10 -0.19 1.08 -0.75 4.49 4.72 1j6yA4 SER 11 HB2 0.11 0.34 0.13 -0.04 3.95 4.49 1j6yA4 SER 11 HB3 0.00 -0.06 -0.11 -0.04 3.93 3.72 1j6yA4 HIS 12 H 0.60 0.54 0.30 -0.55 8.41 9.30 1j6yA4 HIS 12 HA 0.40 0.15 0.45 -0.75 4.63 4.88 1j6yA4 HIS 12 HB2 0.32 0.10 0.35 -0.04 3.26 3.99 1j6yA4 HIS 12 HB3 0.32 0.00 -0.42 -0.04 3.20 3.05 1j6yA4 HIS 12 HD2 -0.22 -0.02 -0.07 -0.04 6.97 6.62 1j6yA4 HIS 12 HE1 0.06 0.14 -0.19 -0.04 7.75 7.72 1j6yA4 ILE 13 H 0.16 0.12 0.38 -0.55 8.25 8.36 1j6yA4 ILE 13 HA -0.27 0.15 0.71 -0.75 4.18 4.02 1j6yA4 ILE 13 HB -0.25 -0.12 -0.10 -0.04 1.89 1.37 1j6yA4 ILE 13 HG12 -0.30 0.00 0.20 -0.04 1.49 1.35 1j6yA4 ILE 13 HG13 -0.73 0.06 -0.30 -0.04 1.21 0.20 1j6yA4 ILE 13 HG23 -0.24 0.08 -0.08 -0.04 0.93 0.65 1j6yA4 ILE 13 HD13 -0.73 -0.03 -0.16 -0.04 0.88 -0.08 1j6yA4 LEU 14 H -0.23 0.93 0.44 -0.55 8.37 8.97 1j6yA4 LEU 14 HA -0.55 0.28 0.88 -0.75 4.35 4.21 1j6yA4 LEU 14 HB2 -0.58 -0.02 -0.26 -0.04 1.64 0.74 1j6yA4 LEU 14 HB3 -0.22 -0.26 -0.36 -0.04 1.64 0.75 1j6yA4 LEU 14 HG -0.38 0.17 -0.19 -0.04 1.64 1.19 1j6yA4 LEU 14 HD13 -0.77 -0.01 -0.16 -0.04 0.93 -0.05 1j6yA4 LEU 14 HD23 -0.09 0.01 -0.44 -0.04 0.89 0.33 1j6yA4 ILE 15 H -0.34 0.28 0.04 -0.55 8.25 7.69 1j6yA4 ILE 15 HA -0.16 0.20 0.74 -0.75 4.18 4.21 1j6yA4 ILE 15 HB -0.22 -0.06 -0.03 -0.04 1.89 1.54 1j6yA4 ILE 15 HG12 -0.12 0.07 -0.05 -0.04 1.49 1.35 1j6yA4 ILE 15 HG13 -0.14 0.02 -0.26 -0.04 1.21 0.78 1j6yA4 ILE 15 HG23 -0.11 -0.03 -0.10 -0.04 0.93 0.65 1j6yA4 ILE 15 HD13 -0.08 -0.01 -0.16 -0.04 0.88 0.59 1j6yA4 LYS 16 H -0.09 0.12 0.14 -0.55 8.42 8.03 1j6yA4 LYS 16 HA -0.03 0.22 0.74 -0.75 4.32 4.49 1j6yA4 LYS 16 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.89 1j6yA4 LYS 16 HB3 -0.00 0.06 0.06 -0.04 1.79 1.87 1j6yA4 LYS 16 HG2 -0.04 0.08 -0.06 -0.04 1.46 1.40 1j6yA4 LYS 16 HG3 -0.07 -0.04 -0.06 -0.04 1.46 1.24 1j6yA4 LYS 16 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1j6yA4 LYS 16 HD3 -0.06 0.05 0.01 -0.04 1.68 1.63 1j6yA4 LYS 16 HE2 -0.08 0.12 0.02 -0.04 2.99 3.00 1j6yA4 LYS 16 HE3 -0.07 -0.08 0.04 -0.04 2.99 2.84 1j6yA4 HIS 17 H 0.28 0.47 0.19 -0.55 8.41 8.80 1j6yA4 HIS 17 HA -0.02 -0.20 0.52 -0.75 4.63 4.18 1j6yA4 HIS 17 HB2 -0.01 -0.09 0.17 -0.04 3.26 3.29 1j6yA4 HIS 17 HB3 -0.03 0.22 -0.40 -0.04 3.20 2.94 1j6yA4 HIS 17 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 1j6yA4 HIS 17 HE1 0.00 0.44 0.03 -0.04 7.75 8.18 1j6yA4 GLN 18 H -0.20 -0.24 -0.06 -0.55 8.47 7.43 1j6yA4 GLN 18 HA -0.12 0.19 0.27 -0.75 4.36 3.95 1j6yA4 GLN 18 HB2 -0.25 -0.40 0.23 -0.04 2.15 1.69 1j6yA4 GLN 18 HB3 -0.19 0.09 0.13 -0.04 2.02 2.01 1j6yA4 GLN 18 HG2 -0.07 0.14 -0.12 -0.04 2.40 2.31 1j6yA4 GLN 18 HG3 -0.07 -0.14 0.13 -0.04 2.39 2.27 1j6yA4 GLN 18 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.90 1j6yA4 GLN 18 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1j6yA4 GLY 19 H -0.49 -0.18 0.03 -0.55 8.43 7.25 1j6yA4 GLY 19 HA2 -0.13 -0.16 0.39 -0.51 4.01 3.60 1j6yA4 GLY 19 HA3 -0.05 0.29 0.46 -0.51 4.01 4.19 1j6yA4 SER 20 H -0.04 -0.05 0.10 -0.55 8.46 7.92 1j6yA4 SER 20 HA -0.01 -0.02 0.33 -0.75 4.49 4.03 1j6yA4 SER 20 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1j6yA4 SER 20 HB3 0.01 -0.03 0.13 -0.04 3.93 3.99 1j6yA4 ARG 21 H -0.00 0.07 0.16 -0.55 8.46 8.13 1j6yA4 ARG 21 HA -0.01 0.16 0.68 -0.75 4.34 4.41 1j6yA4 ARG 21 HB2 -0.00 0.01 0.17 -0.04 1.90 2.04 1j6yA4 ARG 21 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.76 1j6yA4 ARG 21 HG2 0.00 -0.03 0.00 -0.04 1.67 1.61 1j6yA4 ARG 21 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 1j6yA4 ARG 21 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1j6yA4 ARG 21 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 1j6yA4 ARG 22 H 0.01 0.21 -0.20 -0.55 8.46 7.92 1j6yA4 ARG 22 HA 0.02 0.14 0.86 -0.75 4.34 4.61 1j6yA4 ARG 22 HB2 0.03 -0.06 0.04 -0.04 1.90 1.87 1j6yA4 ARG 22 HB3 0.02 -0.01 -0.10 -0.04 1.80 1.66 1j6yA4 ARG 22 HG2 0.02 -0.17 -0.02 -0.04 1.67 1.46 1j6yA4 ARG 22 HG3 0.03 0.21 -0.08 -0.04 1.67 1.79 1j6yA4 ARG 22 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.11 1j6yA4 ARG 22 HD3 0.04 0.05 -0.12 -0.04 3.22 3.15 1j6yA4 LYS 23 H 0.04 0.03 0.10 -0.55 8.42 8.03 1j6yA4 LYS 23 HA 0.07 0.27 0.86 -0.75 4.32 4.77 1j6yA4 LYS 23 HB2 0.04 0.08 -0.21 -0.04 1.87 1.73 1j6yA4 LYS 23 HB3 0.05 -0.17 0.23 -0.04 1.79 1.85 1j6yA4 LYS 23 HG2 0.08 -0.06 0.09 -0.04 1.46 1.52 1j6yA4 LYS 23 HG3 0.08 0.24 0.16 -0.04 1.46 1.90 1j6yA4 LYS 23 HD2 0.03 0.13 0.04 -0.04 1.69 1.85 1j6yA4 LYS 23 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 1j6yA4 LYS 23 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 1j6yA4 LYS 23 HE3 0.07 -0.12 0.15 -0.04 2.99 3.05 1j6yA4 ALA 24 H 0.07 0.22 0.26 -0.55 8.40 8.41 1j6yA4 ALA 24 HA 0.10 0.13 0.72 -0.75 4.34 4.54 1j6yA4 ALA 24 HB3 0.16 0.01 -0.10 -0.04 1.41 1.44 1j6yA4 SER 25 H 0.11 0.16 0.09 -0.55 8.46 8.28 1j6yA4 SER 25 HA 0.09 0.21 0.96 -0.75 4.49 4.99 1j6yA4 SER 25 HB2 -0.04 -0.00 0.18 -0.04 3.95 4.04 1j6yA4 SER 25 HB3 0.00 0.04 0.04 -0.04 3.93 3.98 1j6yA4 TRP 26 H 0.23 0.27 0.10 -0.55 7.97 8.03 1j6yA4 TRP 26 HA 0.00 0.18 0.89 -0.75 4.62 4.94 1j6yA4 TRP 26 HB2 -0.00 -0.00 -0.04 -0.04 3.23 3.15 1j6yA4 TRP 26 HB3 -0.00 0.03 -0.12 -0.04 3.23 3.10 1j6yA4 TRP 26 HD1 -0.00 -0.12 -0.26 -0.04 7.22 6.79 1j6yA4 TRP 26 HE1 -0.00 -0.07 -0.05 -0.04 10.20 10.04 1j6yA4 TRP 26 HE3 -0.00 -0.00 -0.04 -0.04 7.59 7.51 1j6yA4 TRP 26 HZ2 -0.00 0.05 -0.06 -0.04 7.44 7.39 1j6yA4 TRP 26 HZ3 -0.00 0.02 -0.00 -0.04 7.13 7.10 1j6yA4 TRP 26 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1j6yA4 LYS 27 H 0.13 0.18 0.07 -0.55 8.42 8.24 1j6yA4 LYS 27 HA 0.08 0.12 0.65 -0.75 4.32 4.42 1j6yA4 LYS 27 HB2 0.04 0.03 0.10 -0.04 1.87 1.99 1j6yA4 LYS 27 HB3 -0.02 0.00 0.06 -0.04 1.79 1.79 1j6yA4 LYS 27 HG2 0.21 -0.02 0.22 -0.04 1.46 1.82 1j6yA4 LYS 27 HG3 0.07 0.02 0.15 -0.04 1.46 1.66 1j6yA4 LYS 27 HD2 -0.23 -0.02 0.08 -0.04 1.69 1.48 1j6yA4 LYS 27 HD3 -0.12 0.02 0.06 -0.04 1.68 1.61 1j6yA4 LYS 27 HE2 -0.05 0.01 0.03 -0.04 2.99 2.95 1j6yA4 LYS 27 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1j6yA4 ASP 28 H 0.12 0.28 -0.10 -0.55 8.40 8.15 1j6yA4 ASP 28 HA 0.07 0.02 0.39 -0.75 4.63 4.35 1j6yA4 ASP 28 HB2 0.21 -0.07 -0.80 -0.04 2.71 2.01 1j6yA4 ASP 28 HB3 0.06 0.00 -0.08 -0.04 2.70 2.65 1j6yA4 PRO 29 HA 0.02 0.12 0.46 -0.51 4.44 4.52 1j6yA4 PRO 29 HB2 0.03 0.08 0.24 -0.04 2.28 2.59 1j6yA4 PRO 29 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1j6yA4 PRO 29 HG2 0.13 0.04 0.05 -0.04 2.03 2.21 1j6yA4 PRO 29 HG3 0.05 0.02 0.01 -0.04 2.03 2.07 1j6yA4 PRO 29 HD2 0.20 0.03 -0.28 -0.04 3.68 3.58 1j6yA4 PRO 29 HD3 0.11 0.13 -0.08 -0.04 3.65 3.77 1j6yA4 GLU 30 H 0.03 0.55 -0.09 -0.55 8.60 8.55 1j6yA4 GLU 30 HA 0.03 0.09 0.43 -0.75 4.29 4.10 1j6yA4 GLU 30 HB2 0.02 -0.16 0.16 -0.04 2.09 2.07 1j6yA4 GLU 30 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1j6yA4 GLU 30 HG2 0.03 0.21 0.11 -0.04 2.34 2.65 1j6yA4 GLU 30 HG3 0.02 0.03 -0.13 -0.04 2.34 2.22 1j6yA4 GLY 31 H 0.02 -0.01 0.09 -0.55 8.43 7.98 1j6yA4 GLY 31 HA2 0.01 -0.14 0.43 -0.51 4.01 3.80 1j6yA4 GLY 31 HA3 0.01 0.11 0.57 -0.51 4.01 4.20 1j6yA4 LYS 32 H 0.01 -0.04 0.13 -0.55 8.42 7.97 1j6yA4 LYS 32 HA 0.01 -0.06 0.35 -0.75 4.32 3.86 1j6yA4 LYS 32 HB2 0.00 -0.08 0.12 -0.04 1.87 1.88 1j6yA4 LYS 32 HB3 0.01 -0.10 -0.23 -0.04 1.79 1.42 1j6yA4 LYS 32 HG2 0.01 0.44 -0.07 -0.04 1.46 1.80 1j6yA4 LYS 32 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 1j6yA4 LYS 32 HD2 0.00 -0.10 -0.01 -0.04 1.69 1.54 1j6yA4 LYS 32 HD3 0.00 -0.06 -0.07 -0.04 1.68 1.51 1j6yA4 LYS 32 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1j6yA4 LYS 32 HE3 0.00 0.07 -0.03 -0.04 2.99 3.00 1j6yA4 ILE 33 H 0.01 -0.02 0.13 -0.55 8.25 7.82 1j6yA4 ILE 33 HA 0.02 0.11 0.53 -0.75 4.18 4.08 1j6yA4 ILE 33 HB 0.01 0.01 0.15 -0.04 1.89 2.02 1j6yA4 ILE 33 HG12 0.01 0.17 -0.46 -0.04 1.49 1.16 1j6yA4 ILE 33 HG13 0.00 0.00 -0.07 -0.04 1.21 1.10 1j6yA4 ILE 33 HG23 0.01 -0.01 0.04 -0.04 0.93 0.93 1j6yA4 ILE 33 HD13 0.00 -0.02 -0.08 -0.04 0.88 0.74 1j6yA4 ILE 34 H 0.02 0.07 0.16 -0.55 8.25 7.95 1j6yA4 ILE 34 HA 0.01 0.15 0.76 -0.75 4.18 4.34 1j6yA4 ILE 34 HB 0.02 -0.08 0.22 -0.04 1.89 2.01 1j6yA4 ILE 34 HG12 0.02 -0.02 0.07 -0.04 1.49 1.51 1j6yA4 ILE 34 HG13 0.02 0.16 -0.12 -0.04 1.21 1.24 1j6yA4 ILE 34 HG23 0.00 0.06 -0.03 -0.04 0.93 0.92 1j6yA4 ILE 34 HD13 0.06 -0.05 0.12 -0.04 0.88 0.97 1j6yA4 LEU 35 H -0.00 0.12 0.13 -0.55 8.37 8.07 1j6yA4 LEU 35 HA -0.00 0.01 0.28 -0.75 4.35 3.88 1j6yA4 LEU 35 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.68 1j6yA4 LEU 35 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 1j6yA4 LEU 35 HG -0.01 0.00 0.03 -0.04 1.64 1.63 1j6yA4 LEU 35 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.91 1j6yA4 LEU 35 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.86 1j6yA4 THR 36 H -0.00 0.17 0.12 -0.55 8.28 8.02 1j6yA4 THR 36 HA 0.02 0.10 0.59 -0.75 4.39 4.34 1j6yA4 THR 36 HB -0.01 -0.21 -0.73 -0.04 4.32 3.33 1j6yA4 THR 36 HG23 0.02 0.11 -0.09 -0.04 1.22 1.22 1j6yA4 THR 37 H 0.04 0.20 -0.11 -0.55 8.28 7.86 1j6yA4 THR 37 HA 0.01 0.12 0.42 -0.75 4.39 4.18 1j6yA4 THR 37 HB 0.06 0.26 0.35 -0.04 4.32 4.96 1j6yA4 THR 37 HG23 0.05 -0.01 0.05 -0.04 1.22 1.27 1j6yA4 THR 38 H 0.10 0.19 0.28 -0.55 8.28 8.29 1j6yA4 THR 38 HA -0.07 0.13 0.41 -0.75 4.39 4.10 1j6yA4 THR 38 HB -0.01 -0.26 0.09 -0.04 4.32 4.10 1j6yA4 THR 38 HG23 -0.02 0.04 0.23 -0.04 1.22 1.43 1j6yA4 ARG 39 H -0.08 0.27 0.22 -0.55 8.46 8.32 1j6yA4 ARG 39 HA 0.14 0.09 0.50 -0.75 4.34 4.31 1j6yA4 ARG 39 HB2 0.02 0.12 0.06 -0.04 1.90 2.06 1j6yA4 ARG 39 HB3 -0.09 -0.01 0.18 -0.04 1.80 1.84 1j6yA4 ARG 39 HG2 -0.03 -0.27 0.28 -0.04 1.67 1.61 1j6yA4 ARG 39 HG3 -0.01 0.13 0.07 -0.04 1.67 1.82 1j6yA4 ARG 39 HD2 -0.04 0.08 0.08 -0.04 3.22 3.30 1j6yA4 ARG 39 HD3 -0.08 -0.07 0.15 -0.04 3.22 3.17 1j6yA4 GLU 40 H 0.01 0.09 -0.00 -0.55 8.60 8.15 1j6yA4 GLU 40 HA 0.02 0.13 0.41 -0.75 4.29 4.10 1j6yA4 GLU 40 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1j6yA4 GLU 40 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 1j6yA4 GLU 40 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1j6yA4 GLU 40 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1j6yA4 ALA 41 H 0.02 0.01 -0.25 -0.55 8.40 7.62 1j6yA4 ALA 41 HA 0.01 0.11 0.31 -0.75 4.34 4.02 1j6yA4 ALA 41 HB3 0.02 0.02 -0.02 -0.04 1.41 1.38 1j6yA4 ALA 42 H 0.08 0.51 -0.12 -0.55 8.40 8.32 1j6yA4 ALA 42 HA 0.01 0.05 0.36 -0.75 4.34 4.00 1j6yA4 ALA 42 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 1j6yA4 VAL 43 H 0.05 0.44 -0.10 -0.55 8.24 8.08 1j6yA4 VAL 43 HA 0.01 -0.08 0.37 -0.75 4.13 3.68 1j6yA4 VAL 43 HB 0.03 0.22 0.20 -0.04 2.12 2.53 1j6yA4 VAL 43 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1j6yA4 VAL 43 HG23 0.04 -0.03 0.08 -0.04 0.95 1.00 1j6yA4 GLU 44 H 0.01 0.41 -0.51 -0.55 8.60 7.97 1j6yA4 GLU 44 HA 0.00 -0.02 0.48 -0.75 4.29 4.01 1j6yA4 GLU 44 HB2 0.01 0.10 0.28 -0.04 2.09 2.44 1j6yA4 GLU 44 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 1j6yA4 GLU 44 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 1j6yA4 GLU 44 HG3 0.00 -0.01 0.05 -0.04 2.34 2.33 1j6yA4 GLN 45 H -0.00 0.61 0.15 -0.55 8.47 8.68 1j6yA4 GLN 45 HA -0.01 0.03 0.45 -0.75 4.36 4.07 1j6yA4 GLN 45 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 1j6yA4 GLN 45 HB3 -0.03 -0.01 0.00 -0.04 2.02 1.93 1j6yA4 GLN 45 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1j6yA4 GLN 45 HG3 -0.02 0.01 0.06 -0.04 2.39 2.40 1j6yA4 GLN 45 HE21 -0.00 -0.04 -0.11 -0.04 6.97 6.77 1j6yA4 GLN 45 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 1j6yA4 LEU 46 H -0.02 1.01 0.00 -0.55 8.37 8.81 1j6yA4 LEU 46 HA -0.04 0.06 0.42 -0.75 4.35 4.04 1j6yA4 LEU 46 HB2 -0.05 -0.02 -0.08 -0.04 1.64 1.45 1j6yA4 LEU 46 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 1j6yA4 LEU 46 HG -0.04 0.02 -0.05 -0.04 1.64 1.52 1j6yA4 LEU 46 HD13 -0.10 -0.03 -0.29 -0.04 0.93 0.46 1j6yA4 LEU 46 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 1j6yA4 LYS 47 H -0.01 0.73 -0.09 -0.55 8.42 8.49 1j6yA4 LYS 47 HA 0.00 -0.10 0.41 -0.75 4.32 3.87 1j6yA4 LYS 47 HB2 0.00 -0.03 0.22 -0.04 1.87 2.02 1j6yA4 LYS 47 HB3 -0.00 0.16 0.35 -0.04 1.79 2.26 1j6yA4 LYS 47 HG2 0.00 0.01 -0.08 -0.04 1.46 1.35 1j6yA4 LYS 47 HG3 0.00 -0.07 -0.07 -0.04 1.46 1.27 1j6yA4 LYS 47 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1j6yA4 LYS 47 HD3 0.01 -0.05 0.03 -0.04 1.68 1.62 1j6yA4 LYS 47 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1j6yA4 LYS 47 HE3 0.00 0.04 0.05 -0.04 2.99 3.05 1j6yA4 SER 48 H -0.01 0.42 -0.33 -0.55 8.46 8.00 1j6yA4 SER 48 HA -0.00 -0.01 0.44 -0.75 4.49 4.17 1j6yA4 SER 48 HB2 -0.01 0.18 0.16 -0.04 3.95 4.24 1j6yA4 SER 48 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 1j6yA4 ILE 49 H -0.01 0.28 -0.38 -0.55 8.25 7.59 1j6yA4 ILE 49 HA -0.02 -0.02 0.37 -0.75 4.18 3.75 1j6yA4 ILE 49 HB -0.03 0.04 0.34 -0.04 1.89 2.19 1j6yA4 ILE 49 HG12 -0.04 -0.00 0.02 -0.04 1.49 1.43 1j6yA4 ILE 49 HG13 -0.07 -0.04 -0.05 -0.04 1.21 1.01 1j6yA4 ILE 49 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1j6yA4 ILE 49 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 1j6yA4 ARG 50 H 0.00 0.45 -0.11 -0.55 8.46 8.26 1j6yA4 ARG 50 HA 0.04 0.07 0.31 -0.75 4.34 4.00 1j6yA4 ARG 50 HB2 0.02 0.13 0.05 -0.04 1.90 2.06 1j6yA4 ARG 50 HB3 0.01 0.11 0.13 -0.04 1.80 2.01 1j6yA4 ARG 50 HG2 0.02 0.00 -0.16 -0.04 1.67 1.49 1j6yA4 ARG 50 HG3 0.02 -0.09 -0.16 -0.04 1.67 1.40 1j6yA4 ARG 50 HD2 0.01 0.07 -0.20 -0.04 3.22 3.06 1j6yA4 ARG 50 HD3 0.01 -0.05 -0.16 -0.04 3.22 2.98 1j6yA4 GLU 51 H 0.01 0.31 -0.30 -0.55 8.60 8.07 1j6yA4 GLU 51 HA 0.01 -0.01 0.38 -0.75 4.29 3.91 1j6yA4 GLU 51 HB2 0.00 -0.05 0.11 -0.04 2.09 2.12 1j6yA4 GLU 51 HB3 0.00 0.07 0.27 -0.04 1.99 2.30 1j6yA4 GLU 51 HG2 0.00 -0.06 -0.00 -0.04 2.34 2.24 1j6yA4 GLU 51 HG3 0.00 0.05 -0.14 -0.04 2.34 2.21 1j6yA4 ASP 52 H 0.00 1.14 0.11 -0.55 8.40 9.10 1j6yA4 ASP 52 HA 0.00 -0.07 0.38 -0.75 4.63 4.19 1j6yA4 ASP 52 HB2 -0.00 0.00 0.09 -0.04 2.71 2.75 1j6yA4 ASP 52 HB3 -0.00 0.03 0.17 -0.04 2.70 2.86 1j6yA4 ILE 53 H 0.02 1.05 0.01 -0.55 8.25 8.77 1j6yA4 ILE 53 HA 0.04 -0.07 0.33 -0.75 4.18 3.73 1j6yA4 ILE 53 HB 0.05 0.08 0.06 -0.04 1.89 2.04 1j6yA4 ILE 53 HG12 0.04 -0.04 -0.05 -0.04 1.49 1.40 1j6yA4 ILE 53 HG13 0.01 0.01 0.00 -0.04 1.21 1.19 1j6yA4 ILE 53 HG23 0.13 -0.01 -0.13 -0.04 0.93 0.88 1j6yA4 ILE 53 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.74 1j6yA4 VAL 54 H 0.02 0.26 -0.71 -0.55 8.24 7.26 1j6yA4 VAL 54 HA 0.02 -0.08 0.40 -0.75 4.13 3.72 1j6yA4 VAL 54 HB 0.01 0.14 0.46 -0.04 2.12 2.69 1j6yA4 VAL 54 HG13 0.01 -0.07 -0.07 -0.04 0.97 0.79 1j6yA4 VAL 54 HG23 0.01 -0.05 -0.03 -0.04 0.95 0.84 1j6yA4 SER 55 H 0.01 0.48 -0.04 -0.55 8.46 8.36 1j6yA4 SER 55 HA 0.01 0.05 0.70 -0.75 4.49 4.50 1j6yA4 SER 55 HB2 0.01 0.10 0.09 -0.04 3.95 4.11 1j6yA4 SER 55 HB3 0.01 -0.15 0.12 -0.04 3.93 3.87 1j6yA4 GLY 56 H 0.01 0.07 0.14 -0.55 8.43 8.10 1j6yA4 GLY 56 HA2 0.01 -0.03 0.30 -0.51 4.01 3.77 1j6yA4 GLY 56 HA3 0.01 0.00 0.33 -0.51 4.01 3.84 1j6yA4 LYS 57 H 0.01 -0.02 -0.43 -0.55 8.42 7.43 1j6yA4 LYS 57 HA 0.02 0.15 0.23 -0.75 4.32 3.97 1j6yA4 LYS 57 HB2 0.01 -0.03 0.08 -0.04 1.87 1.89 1j6yA4 LYS 57 HB3 0.01 -0.12 -0.14 -0.04 1.79 1.50 1j6yA4 LYS 57 HG2 0.02 0.21 0.14 -0.04 1.46 1.79 1j6yA4 LYS 57 HG3 0.01 -0.07 0.05 -0.04 1.46 1.42 1j6yA4 LYS 57 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.58 1j6yA4 LYS 57 HD3 0.02 0.03 0.06 -0.04 1.68 1.75 1j6yA4 LYS 57 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 1j6yA4 LYS 57 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 1j6yA4 ALA 58 H 0.03 0.31 -0.30 -0.55 8.40 7.89 1j6yA4 ALA 58 HA 0.02 -0.06 0.41 -0.75 4.34 3.96 1j6yA4 ALA 58 HB3 0.03 -0.02 0.05 -0.04 1.41 1.42 1j6yA4 ASN 59 H 0.03 -0.01 0.10 -0.55 8.53 8.11 1j6yA4 ASN 59 HA 0.08 0.18 0.52 -0.75 4.76 4.78 1j6yA4 ASN 59 HB2 0.03 -0.00 0.07 -0.04 2.88 2.94 1j6yA4 ASN 59 HB3 0.06 -0.19 0.18 -0.04 2.79 2.80 1j6yA4 ASN 59 HD21 0.04 0.03 0.00 -0.04 7.03 7.05 1j6yA4 ASN 59 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 1j6yA4 PHE 60 H 0.13 -0.07 0.08 -0.55 8.34 7.92 1j6yA4 PHE 60 HA 0.01 0.11 0.37 -0.75 4.62 4.36 1j6yA4 PHE 60 HB2 0.01 0.40 -0.32 -0.04 3.15 3.20 1j6yA4 PHE 60 HB3 0.02 -0.12 -0.11 -0.04 3.06 2.81 1j6yA4 PHE 60 HD2 0.03 0.04 -0.27 -0.04 7.28 7.05 1j6yA4 PHE 60 HE2 0.07 0.14 -0.10 -0.04 7.38 7.44 1j6yA4 PHE 60 HZ 0.10 -0.10 -0.38 -0.04 7.32 6.89 1j6yA4 GLU 61 H 0.24 0.12 0.12 -0.55 8.60 8.53 1j6yA4 GLU 61 HA 0.23 0.27 0.36 -0.75 4.29 4.40 1j6yA4 GLU 61 HB2 0.08 0.06 0.11 -0.04 2.09 2.30 1j6yA4 GLU 61 HB3 0.13 0.11 0.12 -0.04 1.99 2.31 1j6yA4 GLU 61 HG2 0.09 -0.20 0.19 -0.04 2.34 2.38 1j6yA4 GLU 61 HG3 0.06 0.09 0.12 -0.04 2.34 2.58 1j6yA4 GLU 62 H 0.05 0.14 0.07 -0.55 8.60 8.31 1j6yA4 GLU 62 HA 0.02 0.08 0.31 -0.75 4.29 3.94 1j6yA4 GLU 62 HB2 0.02 -0.06 0.12 -0.04 2.09 2.13 1j6yA4 GLU 62 HB3 -0.00 0.06 -0.10 -0.04 1.99 1.92 1j6yA4 GLU 62 HG2 0.02 0.02 0.07 -0.04 2.34 2.40 1j6yA4 GLU 62 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1j6yA4 VAL 63 H -0.02 -0.13 -0.97 -0.55 8.24 6.58 1j6yA4 VAL 63 HA -0.07 -0.00 0.32 -0.75 4.13 3.62 1j6yA4 VAL 63 HB -0.19 0.24 -0.03 -0.04 2.12 2.11 1j6yA4 VAL 63 HG13 -0.17 0.01 -0.12 -0.04 0.97 0.65 1j6yA4 VAL 63 HG23 -0.04 -0.05 -0.15 -0.04 0.95 0.67 1j6yA4 ALA 64 H -0.11 0.77 0.07 -0.55 8.40 8.58 1j6yA4 ALA 64 HA -0.18 0.02 0.36 -0.75 4.34 3.79 1j6yA4 ALA 64 HB3 -0.05 -0.04 0.26 -0.04 1.41 1.54 1j6yA4 THR 65 H -0.00 0.25 -0.13 -0.55 8.28 7.85 1j6yA4 THR 65 HA 0.03 0.11 0.38 -0.75 4.39 4.16 1j6yA4 THR 65 HB 0.01 -0.01 -0.04 -0.04 4.32 4.23 1j6yA4 THR 65 HG23 0.05 -0.05 0.10 -0.04 1.22 1.28 1j6yA4 ARG 66 H -0.05 0.26 -0.80 -0.55 8.46 7.32 1j6yA4 ARG 66 HA -0.07 0.03 0.65 -0.75 4.34 4.19 1j6yA4 ARG 66 HB2 -0.05 0.05 0.08 -0.04 1.90 1.94 1j6yA4 ARG 66 HB3 -0.07 0.02 0.14 -0.04 1.80 1.85 1j6yA4 ARG 66 HG2 -0.08 -0.02 0.00 -0.04 1.67 1.53 1j6yA4 ARG 66 HG3 -0.07 -0.03 0.01 -0.04 1.67 1.54 1j6yA4 ARG 66 HD2 -0.06 0.01 -0.02 -0.04 3.22 3.11 1j6yA4 ARG 66 HD3 -0.06 -0.04 -0.02 -0.04 3.22 3.05 1j6yA4 VAL 67 H -0.09 0.71 0.18 -0.55 8.24 8.49 1j6yA4 VAL 67 HA -0.10 0.02 0.76 -0.75 4.13 4.05 1j6yA4 VAL 67 HB -0.11 -0.11 0.12 -0.04 2.12 1.98 1j6yA4 VAL 67 HG13 -0.17 -0.05 0.06 -0.04 0.97 0.78 1j6yA4 VAL 67 HG23 -0.14 -0.08 0.04 -0.04 0.95 0.74 1j6yA4 SER 68 H -0.07 0.32 -0.25 -0.55 8.46 7.91 1j6yA4 SER 68 HA -0.14 -0.02 0.85 -0.75 4.49 4.43 1j6yA4 SER 68 HB2 0.01 -0.34 -0.52 -0.04 3.95 3.05 1j6yA4 SER 68 HB3 -0.06 0.06 -0.43 -0.04 3.93 3.47 1j6yA4 ASP 69 H -0.00 0.17 -0.10 -0.55 8.40 7.92 1j6yA4 ASP 69 HA 0.03 0.19 0.37 -0.75 4.63 4.47 1j6yA4 ASP 69 HB2 0.19 0.12 0.03 -0.04 2.71 3.01 1j6yA4 ASP 69 HB3 0.14 -0.09 0.12 -0.04 2.70 2.83 1j6yA4 CYS 70 H 0.08 0.80 0.08 -0.55 8.50 8.92 1j6yA4 CYS 70 HA 0.37 0.13 0.31 -0.75 4.58 4.63 1j6yA4 CYS 70 HB2 0.26 0.04 0.03 -0.04 2.97 3.25 1j6yA4 CYS 70 HB3 0.14 0.03 -0.16 -0.04 2.97 2.94 1j6yA4 SER 71 H 0.09 0.19 0.36 -0.55 8.46 8.56 1j6yA4 SER 71 HA 0.03 0.03 0.36 -0.75 4.49 4.16 1j6yA4 SER 71 HB2 0.01 -0.00 0.20 -0.04 3.95 4.11 1j6yA4 SER 71 HB3 0.05 0.03 0.16 -0.04 3.93 4.13 1j6yA4 SER 72 H 0.10 0.49 -0.46 -0.55 8.46 8.04 1j6yA4 SER 72 HA 0.12 0.11 0.09 -0.75 4.49 4.06 1j6yA4 SER 72 HB2 0.08 -0.14 -0.23 -0.04 3.95 3.62 1j6yA4 SER 72 HB3 0.04 0.11 -0.27 -0.04 3.93 3.76 1j6yA4 ALA 73 H 0.11 0.27 -0.91 -0.55 8.40 7.32 1j6yA4 ALA 73 HA 0.05 0.02 0.21 -0.75 4.34 3.87 1j6yA4 ALA 73 HB3 0.15 0.02 0.09 -0.04 1.41 1.64 1j6yA4 LYS 74 H 0.12 0.53 -0.48 -0.55 8.42 8.03 1j6yA4 LYS 74 HA 0.09 0.01 0.51 -0.75 4.32 4.17 1j6yA4 LYS 74 HB2 0.08 -0.08 0.10 -0.04 1.87 1.93 1j6yA4 LYS 74 HB3 0.05 0.12 0.12 -0.04 1.79 2.04 1j6yA4 LYS 74 HG2 0.04 -0.02 -0.03 -0.04 1.46 1.41 1j6yA4 LYS 74 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 1j6yA4 LYS 74 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 1j6yA4 LYS 74 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1j6yA4 LYS 74 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1j6yA4 LYS 74 HE3 0.02 0.05 -0.10 -0.04 2.99 2.92 1j6yA4 ARG 75 H 0.08 0.27 -0.24 -0.55 8.46 8.02 1j6yA4 ARG 75 HA 0.07 0.08 0.80 -0.75 4.34 4.53 1j6yA4 ARG 75 HB2 0.05 -0.02 -0.10 -0.04 1.90 1.79 1j6yA4 ARG 75 HB3 0.09 -0.06 0.09 -0.04 1.80 1.87 1j6yA4 ARG 75 HG2 0.05 0.03 0.03 -0.04 1.67 1.74 1j6yA4 ARG 75 HG3 0.05 -0.02 0.08 -0.04 1.67 1.74 1j6yA4 ARG 75 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1j6yA4 ARG 75 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 1j6yA4 GLY 76 H 0.08 0.23 -0.35 -0.55 8.43 7.84 1j6yA4 GLY 76 HA2 0.10 0.04 0.23 -0.51 4.01 3.87 1j6yA4 GLY 76 HA3 0.07 -0.11 0.11 -0.51 4.01 3.57 1j6yA4 GLY 77 H 0.11 -0.01 -0.68 -0.55 8.43 7.31 1j6yA4 GLY 77 HA2 0.16 0.00 0.39 -0.51 4.01 4.06 1j6yA4 GLY 77 HA3 0.10 -0.06 0.33 -0.51 4.01 3.87 1j6yA4 ASP 78 H 0.08 0.17 0.11 -0.55 8.40 8.21 1j6yA4 ASP 78 HA 0.14 0.03 0.91 -0.75 4.63 4.96 1j6yA4 ASP 78 HB2 0.06 0.17 0.04 -0.04 2.71 2.94 1j6yA4 ASP 78 HB3 0.06 0.03 -0.28 -0.04 2.70 2.47 1j6yA4 LEU 79 H -0.07 0.34 0.31 -0.55 8.37 8.41 1j6yA4 LEU 79 HA -0.15 0.09 0.49 -0.75 4.35 4.03 1j6yA4 LEU 79 HB2 -0.04 -0.04 -0.03 -0.04 1.64 1.49 1j6yA4 LEU 79 HB3 -0.38 -0.02 -0.03 -0.04 1.64 1.16 1j6yA4 LEU 79 HG -0.62 -0.02 -0.09 -0.04 1.64 0.87 1j6yA4 LEU 79 HD13 0.04 -0.03 -0.39 -0.04 0.93 0.51 1j6yA4 LEU 79 HD23 -1.13 -0.01 -0.13 -0.04 0.89 -0.42 1j6yA4 GLY 80 H 0.09 0.42 0.11 -0.55 8.43 8.51 1j6yA4 GLY 80 HA2 0.05 0.00 0.36 -0.51 4.01 3.91 1j6yA4 GLY 80 HA3 0.05 0.23 0.86 -0.51 4.01 4.63 1j6yA4 SER 81 H 0.13 0.38 -0.12 -0.55 8.46 8.30 1j6yA4 SER 81 HA -0.09 0.06 0.58 -0.75 4.49 4.28 1j6yA4 SER 81 HB2 -0.07 0.01 0.01 -0.04 3.95 3.85 1j6yA4 SER 81 HB3 -0.00 0.01 -0.42 -0.04 3.93 3.47 1j6yA4 PHE 82 H -0.69 0.31 -0.00 -0.55 8.34 7.40 1j6yA4 PHE 82 HA -0.02 0.18 0.59 -0.75 4.62 4.63 1j6yA4 PHE 82 HB2 -0.05 -0.29 0.14 -0.04 3.15 2.92 1j6yA4 PHE 82 HB3 -0.08 0.15 -0.15 -0.04 3.06 2.94 1j6yA4 PHE 82 HD2 -0.01 -0.20 -0.30 -0.04 7.28 6.72 1j6yA4 PHE 82 HE2 0.18 -0.12 -0.21 -0.04 7.38 7.19 1j6yA4 PHE 82 HZ 0.32 0.01 -0.27 -0.04 7.32 7.34 1j6yA4 GLY 83 H 0.33 0.04 0.03 -0.55 8.43 8.29 1j6yA4 GLY 83 HA2 0.29 -0.03 0.37 -0.51 4.01 4.12 1j6yA4 GLY 83 HA3 0.09 0.16 0.77 -0.51 4.01 4.52 1j6yA4 ARG 84 H 0.22 0.11 0.05 -0.55 8.46 8.28 1j6yA4 ARG 84 HA 0.05 0.02 0.33 -0.75 4.34 3.99 1j6yA4 ARG 84 HB2 0.04 0.23 0.18 -0.04 1.90 2.31 1j6yA4 ARG 84 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 1j6yA4 ARG 84 HG2 0.05 -0.13 -0.72 -0.04 1.67 0.84 1j6yA4 ARG 84 HG3 -0.01 0.07 -0.14 -0.04 1.67 1.55 1j6yA4 ARG 84 HD2 -0.03 -0.09 0.02 -0.04 3.22 3.08 1j6yA4 ARG 84 HD3 -0.18 0.07 -0.06 -0.04 3.22 3.01 1j6yA4 GLY 85 H 0.04 0.14 -0.03 -0.55 8.43 8.04 1j6yA4 GLY 85 HA2 0.02 0.01 0.36 -0.51 4.01 3.89 1j6yA4 GLY 85 HA3 0.03 0.17 0.42 -0.51 4.01 4.12 1j6yA4 GLN 86 H 0.06 0.92 -0.07 -0.55 8.47 8.83 1j6yA4 GLN 86 HA -0.02 0.09 0.32 -0.75 4.36 4.00 1j6yA4 GLN 86 HB2 0.18 -0.19 -0.02 -0.04 2.15 2.07 1j6yA4 GLN 86 HB3 -0.02 0.07 0.01 -0.04 2.02 2.04 1j6yA4 GLN 86 HG2 0.07 0.16 0.11 -0.04 2.40 2.70 1j6yA4 GLN 86 HG3 0.18 -0.07 0.15 -0.04 2.39 2.61 1j6yA4 GLN 86 HE21 0.02 0.02 0.05 -0.04 6.97 7.02 1j6yA4 GLN 86 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1j6yA4 MET 87 H 0.04 0.03 -0.22 -0.55 8.47 7.77 1j6yA4 MET 87 HA -0.24 0.21 0.63 -0.75 4.52 4.37 1j6yA4 MET 87 HB2 -0.29 -0.03 0.02 -0.04 2.15 1.82 1j6yA4 MET 87 HB3 0.09 -0.23 0.13 -0.04 2.03 1.98 1j6yA4 MET 87 HG2 -3.00 0.06 -0.09 -0.04 2.63 -0.44 1j6yA4 MET 87 HG3 -1.24 -0.02 0.01 -0.04 2.56 1.27 1j6yA4 MET 87 HE3 -0.85 -0.01 -0.15 -0.04 2.10 1.04 1j6yA4 GLN 88 H 0.00 0.63 -0.75 -0.55 8.47 7.81 1j6yA4 GLN 88 HA 0.04 0.06 0.25 -0.75 4.36 3.96 1j6yA4 GLN 88 HB2 0.06 0.00 -0.30 -0.04 2.15 1.87 1j6yA4 GLN 88 HB3 0.05 -0.12 0.19 -0.04 2.02 2.09 1j6yA4 GLN 88 HG2 0.02 0.05 0.06 -0.04 2.40 2.49 1j6yA4 GLN 88 HG3 0.00 0.13 -0.03 -0.04 2.39 2.45 1j6yA4 GLN 88 HE21 0.01 0.07 0.01 -0.04 6.97 7.03 1j6yA4 GLN 88 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1j6yA4 LYS 89 H 0.05 0.13 0.17 -0.55 8.42 8.21 1j6yA4 LYS 89 HA 0.06 0.08 0.60 -0.75 4.32 4.31 1j6yA4 LYS 89 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1j6yA4 LYS 89 HB3 0.04 0.05 0.05 -0.04 1.79 1.89 1j6yA4 LYS 89 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1j6yA4 LYS 89 HG3 0.01 -0.01 0.04 -0.04 1.46 1.45 1j6yA4 LYS 89 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1j6yA4 LYS 89 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1j6yA4 LYS 89 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1j6yA4 LYS 89 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1j6yA4 PRO 90 HA 0.07 0.16 0.40 -0.51 4.44 4.55 1j6yA4 PRO 90 HB2 0.09 0.07 -0.07 -0.04 2.28 2.34 1j6yA4 PRO 90 HB3 0.07 0.09 0.04 -0.04 2.02 2.17 1j6yA4 PRO 90 HG2 0.11 -0.10 0.08 -0.04 2.03 2.08 1j6yA4 PRO 90 HG3 0.07 0.10 0.05 -0.04 2.03 2.21 1j6yA4 PRO 90 HD2 0.09 0.02 0.08 -0.04 3.68 3.83 1j6yA4 PRO 90 HD3 0.06 0.12 0.18 -0.04 3.65 3.97 1j6yA4 PHE 91 H 0.21 0.12 -0.04 -0.55 8.34 8.07 1j6yA4 PHE 91 HA 0.04 0.09 0.30 -0.75 4.62 4.31 1j6yA4 PHE 91 HB2 -0.05 -0.04 0.11 -0.04 3.15 3.13 1j6yA4 PHE 91 HB3 -0.03 0.16 0.18 -0.04 3.06 3.33 1j6yA4 PHE 91 HD2 -0.03 0.02 -0.33 -0.04 7.28 6.90 1j6yA4 PHE 91 HE2 0.04 0.07 -0.12 -0.04 7.38 7.33 1j6yA4 PHE 91 HZ -0.14 0.05 -0.13 -0.04 7.32 7.06 1j6yA4 GLU 92 H 0.43 0.49 -0.23 -0.55 8.60 8.74 1j6yA4 GLU 92 HA 0.73 0.00 0.28 -0.75 4.29 4.54 1j6yA4 GLU 92 HB2 0.28 0.47 0.02 -0.04 2.09 2.82 1j6yA4 GLU 92 HB3 0.26 0.05 -0.02 -0.04 1.99 2.24 1j6yA4 GLU 92 HG2 0.40 -0.12 0.03 -0.04 2.34 2.61 1j6yA4 GLU 92 HG3 0.73 0.08 0.01 -0.04 2.34 3.11 1j6yA4 GLU 93 H 0.18 0.35 -0.37 -0.55 8.60 8.20 1j6yA4 GLU 93 HA 0.14 -0.04 0.29 -0.75 4.29 3.92 1j6yA4 GLU 93 HB2 0.05 -0.05 0.17 -0.04 2.09 2.22 1j6yA4 GLU 93 HB3 0.07 0.21 0.26 -0.04 1.99 2.50 1j6yA4 GLU 93 HG2 0.05 -0.03 -0.12 -0.04 2.34 2.20 1j6yA4 GLU 93 HG3 0.03 -0.05 0.01 -0.04 2.34 2.29 1j6yA4 ALA 94 H 0.04 0.48 -0.67 -0.55 8.40 7.70 1j6yA4 ALA 94 HA -0.03 -0.04 0.44 -0.75 4.34 3.96 1j6yA4 ALA 94 HB3 -0.28 -0.04 0.13 -0.04 1.41 1.19 1j6yA4 THR 95 H -0.12 0.40 0.09 -0.55 8.28 8.10 1j6yA4 THR 95 HA -0.05 -0.00 0.41 -0.75 4.39 3.99 1j6yA4 THR 95 HB 0.16 -0.01 0.03 -0.04 4.32 4.46 1j6yA4 THR 95 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1j6yA4 TYR 96 H 0.19 0.74 -0.28 -0.55 8.29 8.39 1j6yA4 TYR 96 HA 0.01 0.04 0.41 -0.75 4.56 4.26 1j6yA4 TYR 96 HB2 0.05 0.13 -0.13 -0.04 3.06 3.07 1j6yA4 TYR 96 HB3 0.02 -0.04 -0.11 -0.04 2.98 2.81 1j6yA4 TYR 96 HD2 0.06 0.01 -0.11 -0.04 7.15 7.07 1j6yA4 TYR 96 HE2 0.02 -0.10 -0.07 -0.04 6.85 6.65 1j6yA4 ALA 97 H 0.09 0.30 -0.42 -0.55 8.40 7.83 1j6yA4 ALA 97 HA 0.06 0.01 0.60 -0.75 4.34 4.25 1j6yA4 ALA 97 HB3 0.03 -0.05 0.18 -0.04 1.41 1.54 1j6yA4 LEU 98 H 0.00 0.68 0.10 -0.55 8.37 8.61 1j6yA4 LEU 98 HA -0.00 0.00 0.59 -0.75 4.35 4.19 1j6yA4 LEU 98 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 1j6yA4 LEU 98 HB3 -0.02 0.03 0.07 -0.04 1.64 1.67 1j6yA4 LEU 98 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1j6yA4 LEU 98 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1j6yA4 LEU 98 HD23 -0.01 -0.02 -0.25 -0.04 0.89 0.57 1j6yA4 LYS 99 H -0.00 0.11 0.08 -0.55 8.42 8.04 1j6yA4 LYS 99 HA -0.02 0.29 0.77 -0.75 4.32 4.60 1j6yA4 LYS 99 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 1j6yA4 LYS 99 HB3 -0.00 0.12 -0.02 -0.04 1.79 1.84 1j6yA4 LYS 99 HG2 0.00 0.09 0.10 -0.04 1.46 1.61 1j6yA4 LYS 99 HG3 -0.01 -0.17 0.13 -0.04 1.46 1.37 1j6yA4 LYS 99 HD2 -0.01 0.01 0.07 -0.04 1.69 1.72 1j6yA4 LYS 99 HD3 -0.00 0.03 0.05 -0.04 1.68 1.71 1j6yA4 LYS 99 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 1j6yA4 LYS 99 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 1j6yA4 VAL 100 H -0.02 0.30 -0.27 -0.55 8.24 7.69 1j6yA4 VAL 100 HA -0.02 0.02 0.29 -0.75 4.13 3.67 1j6yA4 VAL 100 HB -0.03 0.02 -0.16 -0.04 2.12 1.91 1j6yA4 VAL 100 HG13 -0.02 -0.04 -0.31 -0.04 0.97 0.56 1j6yA4 VAL 100 HG23 -0.03 -0.08 0.04 -0.04 0.95 0.84 1j6yA4 GLY 101 H -0.01 -0.20 -0.80 -0.55 8.43 6.87 1j6yA4 GLY 101 HA2 -0.01 0.22 0.85 -0.51 4.01 4.56 1j6yA4 GLY 101 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.73 1j6yA4 ASP 102 H -0.00 -0.12 -0.14 -0.55 8.40 7.59 1j6yA4 ASP 102 HA 0.00 0.28 0.70 -0.75 4.63 4.86 1j6yA4 ASP 102 HB2 0.00 -0.10 0.01 -0.04 2.71 2.58 1j6yA4 ASP 102 HB3 0.01 -0.08 0.11 -0.04 2.70 2.70 1j6yA4 ILE 103 H 0.01 0.10 -0.04 -0.55 8.25 7.77 1j6yA4 ILE 103 HA 0.02 0.27 0.83 -0.75 4.18 4.56 1j6yA4 ILE 103 HB 0.03 -0.08 0.03 -0.04 1.89 1.83 1j6yA4 ILE 103 HG12 0.03 0.12 -0.18 -0.04 1.49 1.42 1j6yA4 ILE 103 HG13 0.02 -0.15 -0.53 -0.04 1.21 0.51 1j6yA4 ILE 103 HG23 0.09 0.03 0.06 -0.04 0.93 1.06 1j6yA4 ILE 103 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1j6yA4 SER 104 H 0.00 0.02 -0.16 -0.55 8.46 7.77 1j6yA4 SER 104 HA -0.02 -0.05 0.34 -0.75 4.49 4.01 1j6yA4 SER 104 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 1j6yA4 SER 104 HB3 -0.07 0.01 -0.01 -0.04 3.93 3.83 1j6yA4 ASP 105 H -0.00 -0.02 0.00 -0.55 8.40 7.83 1j6yA4 ASP 105 HA 0.01 0.04 0.27 -0.75 4.63 4.20 1j6yA4 ASP 105 HB2 0.00 0.00 0.06 -0.04 2.71 2.73 1j6yA4 ASP 105 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1j6yA4 ILE 106 H 0.01 0.03 0.13 -0.55 8.25 7.88 1j6yA4 ILE 106 HA 0.01 0.03 0.36 -0.75 4.18 3.82 1j6yA4 ILE 106 HB 0.02 -0.10 0.05 -0.04 1.89 1.82 1j6yA4 ILE 106 HG12 0.01 -0.07 0.13 -0.04 1.49 1.52 1j6yA4 ILE 106 HG13 0.02 -0.00 0.04 -0.04 1.21 1.22 1j6yA4 ILE 106 HG23 0.01 -0.00 0.12 -0.04 0.93 1.01 1j6yA4 ILE 106 HD13 0.01 0.01 0.06 -0.04 0.88 0.91 1j6yA4 VAL 107 H 0.03 0.18 0.22 -0.55 8.24 8.12 1j6yA4 VAL 107 HA 0.03 0.19 0.79 -0.75 4.13 4.39 1j6yA4 VAL 107 HB 0.14 -0.12 0.25 -0.04 2.12 2.35 1j6yA4 VAL 107 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.81 1j6yA4 VAL 107 HG23 -0.01 0.04 -0.15 -0.04 0.95 0.78 1j6yA4 ASP 108 H 0.06 0.23 -0.26 -0.55 8.40 7.88 1j6yA4 ASP 108 HA 0.10 0.03 -0.11 -0.75 4.63 3.90 1j6yA4 ASP 108 HB2 0.11 -0.02 0.01 -0.04 2.71 2.77 1j6yA4 ASP 108 HB3 0.08 -0.05 0.04 -0.04 2.70 2.72 1j6yA4 THR 109 H 0.19 0.74 -0.08 -0.55 8.28 8.58 1j6yA4 THR 109 HA 0.11 0.07 0.44 -0.75 4.39 4.26 1j6yA4 THR 109 HB 0.10 0.13 -0.17 -0.04 4.32 4.33 1j6yA4 THR 109 HG23 0.16 0.05 -0.26 -0.04 1.22 1.13 1j6yA4 ASP 110 H 0.13 0.06 0.06 -0.55 8.40 8.11 1j6yA4 ASP 110 HA 0.07 -0.02 0.35 -0.75 4.63 4.28 1j6yA4 ASP 110 HB2 0.02 -0.09 0.17 -0.04 2.71 2.77 1j6yA4 ASP 110 HB3 -0.15 0.09 0.17 -0.04 2.70 2.77 1j6yA4 SER 111 H 0.11 0.05 0.20 -0.55 8.46 8.27 1j6yA4 SER 111 HA 0.12 -0.02 0.41 -0.75 4.49 4.24 1j6yA4 SER 111 HB2 0.29 -0.04 -0.63 -0.04 3.95 3.53 1j6yA4 SER 111 HB3 0.18 0.06 0.11 -0.04 3.93 4.24 1j6yA4 GLY 112 H 0.26 0.58 -0.86 -0.55 8.43 7.86 1j6yA4 GLY 112 HA2 0.28 -0.08 0.14 -0.51 4.01 3.84 1j6yA4 GLY 112 HA3 0.04 0.10 0.46 -0.51 4.01 4.11 1j6yA4 VAL 113 H -0.45 0.05 0.03 -0.55 8.24 7.32 1j6yA4 VAL 113 HA 0.00 -0.08 -0.05 -0.75 4.13 3.25 1j6yA4 VAL 113 HB -0.10 0.05 -0.10 -0.04 2.12 1.92 1j6yA4 VAL 113 HG13 -0.01 -0.03 -0.03 -0.04 0.97 0.86 1j6yA4 VAL 113 HG23 -0.46 -0.04 -0.04 -0.04 0.95 0.37 1j6yA4 HIS 114 H 0.08 -0.06 0.14 -0.55 8.41 8.03 1j6yA4 HIS 114 HA -0.04 0.39 0.97 -0.75 4.63 5.20 1j6yA4 HIS 114 HB2 0.10 0.12 0.19 -0.04 3.26 3.63 1j6yA4 HIS 114 HB3 0.17 -0.02 0.09 -0.04 3.20 3.39 1j6yA4 HIS 114 HD2 0.08 0.07 -0.02 -0.04 6.97 7.06 1j6yA4 HIS 114 HE1 -0.11 -0.18 -0.14 -0.04 7.75 7.28 1j6yA4 ILE 115 H 0.20 0.19 0.37 -0.55 8.25 8.46 1j6yA4 ILE 115 HA 0.08 0.34 0.91 -0.75 4.18 4.75 1j6yA4 ILE 115 HB 0.10 0.14 0.05 -0.04 1.89 2.14 1j6yA4 ILE 115 HG12 0.15 -0.22 -0.10 -0.04 1.49 1.29 1j6yA4 ILE 115 HG13 0.46 0.09 -0.41 -0.04 1.21 1.31 1j6yA4 ILE 115 HG23 -0.04 0.00 -0.30 -0.04 0.93 0.55 1j6yA4 ILE 115 HD13 -0.35 0.02 -0.16 -0.04 0.88 0.35 1j6yA4 ILE 116 H 0.10 0.34 0.11 -0.55 8.25 8.25 1j6yA4 ILE 116 HA 0.24 0.50 0.97 -0.75 4.18 5.13 1j6yA4 ILE 116 HB -0.09 -0.06 -0.09 -0.04 1.89 1.60 1j6yA4 ILE 116 HG12 -0.30 -0.07 -0.02 -0.04 1.49 1.06 1j6yA4 ILE 116 HG13 0.18 0.37 -0.01 -0.04 1.21 1.72 1j6yA4 ILE 116 HG23 -0.01 -0.06 -0.11 -0.04 0.93 0.71 1j6yA4 ILE 116 HD13 -0.75 -0.04 -0.22 -0.04 0.88 -0.17 1j6yA4 LYS 117 H 0.07 0.20 0.28 -0.55 8.42 8.42 1j6yA4 LYS 117 HA -0.03 0.14 0.70 -0.75 4.32 4.37 1j6yA4 LYS 117 HB2 -0.26 0.01 -0.39 -0.04 1.87 1.18 1j6yA4 LYS 117 HB3 -0.21 -0.06 -0.07 -0.04 1.79 1.42 1j6yA4 LYS 117 HG2 -0.15 0.01 -0.05 -0.04 1.46 1.23 1j6yA4 LYS 117 HG3 -0.08 0.02 0.14 -0.04 1.46 1.50 1j6yA4 LYS 117 HD2 -0.09 0.07 -0.03 -0.04 1.69 1.60 1j6yA4 LYS 117 HD3 -0.29 -0.02 -0.14 -0.04 1.68 1.19 1j6yA4 LYS 117 HE2 -0.48 0.00 -0.11 -0.04 2.99 2.37 1j6yA4 LYS 117 HE3 -0.37 -0.07 -0.10 -0.04 2.99 2.42 1j6yA4 ARG 118 H -0.04 0.28 0.18 -0.55 8.46 8.33 1j6yA4 ARG 118 HA -0.02 0.06 0.58 -0.75 4.34 4.20 1j6yA4 ARG 118 HB2 0.00 0.09 -0.23 -0.04 1.90 1.73 1j6yA4 ARG 118 HB3 -0.03 -0.06 -0.05 -0.04 1.80 1.62 1j6yA4 ARG 118 HG2 -0.05 -0.09 0.05 -0.04 1.67 1.54 1j6yA4 ARG 118 HG3 -0.04 0.07 0.03 -0.04 1.67 1.68 1j6yA4 ARG 118 HD2 -0.11 0.09 0.04 -0.04 3.22 3.20 1j6yA4 ARG 118 HD3 -0.08 0.01 0.00 -0.04 3.22 3.11 1j6yA4 THR 119 H -0.04 0.07 0.11 -0.55 8.28 7.88 1j6yA4 THR 119 HA -0.03 0.03 0.32 -0.75 4.39 3.96 1j6yA4 THR 119 HB -0.03 0.10 0.13 -0.04 4.32 4.48 1j6yA4 THR 119 HG23 -0.03 0.02 0.05 -0.04 1.22 1.22 1j6yA4 ALA 120 H -0.02 0.04 0.10 -0.55 8.40 7.97 1j6yA4 ALA 120 HA -0.02 0.05 0.24 -0.75 4.34 3.85 1j6yA4 ALA 120 HB3 -0.03 0.06 -0.17 -0.04 1.41 1.22