============================================================================= 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 30.135 10.084 3.611 -99.200 -91.000 HIS 12 0.900 1.452 3.985 -1.159 -99.200 -91.000 HIS 17 0.900 -8.902 -1.437 6.807 -99.200 -91.000 TRP 26 1.040 -12.314 9.966 -4.102 -99.200 -91.000 TRP6 26 1.020 -11.428 11.552 -5.666 -99.200 -91.000 PHE 60 1.000 1.717 -1.699 -7.332 -99.200 -91.000 PHE 82 1.000 10.025 5.625 2.102 -99.200 -91.000 PHE 91 1.000 5.609 2.396 3.308 -99.200 -91.000 TYR 96 0.840 14.409 1.361 6.174 -99.200 -91.000 HIS 114 0.900 -1.846 1.703 3.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6yA20 HIS 1 H -0.16 0.00 0.02 -0.55 8.41 7.72 1j6yA20 HIS 1 HA 0.00 -0.10 0.20 -0.75 4.63 3.98 1j6yA20 HIS 1 HB2 0.00 0.03 0.08 -0.04 3.26 3.33 1j6yA20 HIS 1 HB3 0.00 -0.10 -0.05 -0.04 3.20 3.01 1j6yA20 HIS 1 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 1j6yA20 HIS 1 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1j6yA20 MET 2 H 0.03 0.11 -0.00 -0.55 8.47 8.06 1j6yA20 MET 2 HA 0.04 0.17 0.65 -0.75 4.52 4.64 1j6yA20 MET 2 HB2 0.01 -0.03 -0.27 -0.04 2.15 1.82 1j6yA20 MET 2 HB3 0.01 0.02 0.16 -0.04 2.03 2.18 1j6yA20 MET 2 HG2 0.02 -0.01 0.07 -0.04 2.63 2.67 1j6yA20 MET 2 HG3 0.02 0.08 0.04 -0.04 2.56 2.65 1j6yA20 MET 2 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 1j6yA20 ALA 3 H 0.05 -0.02 -0.03 -0.55 8.40 7.86 1j6yA20 ALA 3 HA 0.02 0.19 0.52 -0.75 4.34 4.31 1j6yA20 ALA 3 HB3 0.02 0.01 -0.07 -0.04 1.41 1.33 1j6yA20 SER 4 H 0.06 0.03 0.12 -0.55 8.46 8.12 1j6yA20 SER 4 HA 0.02 0.18 0.50 -0.75 4.49 4.44 1j6yA20 SER 4 HB2 0.04 0.04 0.11 -0.04 3.95 4.09 1j6yA20 SER 4 HB3 0.08 -0.13 0.13 -0.04 3.93 3.97 1j6yA20 ARG 5 H 0.03 -0.25 -0.69 -0.55 8.46 7.00 1j6yA20 ARG 5 HA -0.01 0.07 0.25 -0.75 4.34 3.90 1j6yA20 ARG 5 HB2 0.01 -0.11 0.11 -0.04 1.90 1.87 1j6yA20 ARG 5 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 1j6yA20 ARG 5 HG2 0.02 -0.09 -0.29 -0.04 1.67 1.27 1j6yA20 ARG 5 HG3 -0.00 0.18 -0.45 -0.04 1.67 1.36 1j6yA20 ARG 5 HD2 0.00 0.02 -0.21 -0.04 3.22 3.00 1j6yA20 ARG 5 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 1j6yA20 ASP 6 H -0.01 -0.08 0.08 -0.55 8.40 7.85 1j6yA20 ASP 6 HA -0.03 0.22 0.78 -0.75 4.63 4.85 1j6yA20 ASP 6 HB2 -0.02 -0.13 -0.06 -0.04 2.71 2.46 1j6yA20 ASP 6 HB3 -0.04 0.12 0.02 -0.04 2.70 2.76 1j6yA20 GLN 7 H -0.01 -0.08 0.14 -0.55 8.47 7.98 1j6yA20 GLN 7 HA -0.02 -0.03 0.37 -0.75 4.36 3.92 1j6yA20 GLN 7 HB2 -0.04 -0.09 -0.67 -0.04 2.15 1.31 1j6yA20 GLN 7 HB3 -0.11 0.05 -0.00 -0.04 2.02 1.91 1j6yA20 GLN 7 HG2 -0.02 -0.02 -0.22 -0.04 2.40 2.11 1j6yA20 GLN 7 HG3 -0.04 0.21 -0.17 -0.04 2.39 2.35 1j6yA20 GLN 7 HE21 0.02 0.04 -0.14 -0.04 6.97 6.85 1j6yA20 GLN 7 HE22 0.02 0.01 -0.08 -0.04 7.69 7.60 1j6yA20 VAL 8 H -0.38 0.80 0.36 -0.55 8.24 8.48 1j6yA20 VAL 8 HA -0.44 0.22 0.95 -0.75 4.13 4.10 1j6yA20 VAL 8 HB -1.40 0.01 -0.07 -0.04 2.12 0.63 1j6yA20 VAL 8 HG13 -0.64 -0.08 0.07 -0.04 0.97 0.27 1j6yA20 VAL 8 HG23 -0.54 0.01 -0.18 -0.04 0.95 0.20 1j6yA20 LYS 9 H -0.24 0.22 0.12 -0.55 8.42 7.96 1j6yA20 LYS 9 HA -0.07 -0.02 0.64 -0.75 4.32 4.11 1j6yA20 LYS 9 HB2 -0.08 -0.06 0.17 -0.04 1.87 1.86 1j6yA20 LYS 9 HB3 -0.01 0.02 0.26 -0.04 1.79 2.02 1j6yA20 LYS 9 HG2 -0.06 -0.23 0.19 -0.04 1.46 1.32 1j6yA20 LYS 9 HG3 -0.08 0.04 0.06 -0.04 1.46 1.44 1j6yA20 LYS 9 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1j6yA20 LYS 9 HD3 0.00 0.07 -0.03 -0.04 1.68 1.68 1j6yA20 LYS 9 HE2 0.00 -0.07 -0.16 -0.04 2.99 2.72 1j6yA20 LYS 9 HE3 -0.02 -0.04 -0.11 -0.04 2.99 2.78 1j6yA20 ALA 10 H 0.18 0.10 0.23 -0.55 8.40 8.37 1j6yA20 ALA 10 HA 0.08 0.27 0.58 -0.75 4.34 4.51 1j6yA20 ALA 10 HB3 0.39 0.04 -0.06 -0.04 1.41 1.74 1j6yA20 SER 11 H 0.12 0.28 0.36 -0.55 8.46 8.67 1j6yA20 SER 11 HA 0.09 -0.13 1.01 -0.75 4.49 4.71 1j6yA20 SER 11 HB2 0.08 0.35 0.18 -0.04 3.95 4.52 1j6yA20 SER 11 HB3 -0.00 -0.06 -0.14 -0.04 3.93 3.69 1j6yA20 HIS 12 H 0.48 0.55 0.26 -0.55 8.41 9.16 1j6yA20 HIS 12 HA 0.32 0.43 0.64 -0.75 4.63 5.27 1j6yA20 HIS 12 HB2 0.31 -0.08 -0.03 -0.04 3.26 3.42 1j6yA20 HIS 12 HB3 0.37 0.11 -0.55 -0.04 3.20 3.08 1j6yA20 HIS 12 HD2 0.31 -0.04 -0.16 -0.04 6.97 7.04 1j6yA20 HIS 12 HE1 0.07 0.04 -0.18 -0.04 7.75 7.64 1j6yA20 ILE 13 H 0.15 0.04 0.29 -0.55 8.25 8.18 1j6yA20 ILE 13 HA -0.17 0.19 0.83 -0.75 4.18 4.28 1j6yA20 ILE 13 HB -0.13 -0.07 0.07 -0.04 1.89 1.72 1j6yA20 ILE 13 HG12 -0.24 0.12 0.05 -0.04 1.49 1.38 1j6yA20 ILE 13 HG13 -0.52 -0.04 -0.32 -0.04 1.21 0.30 1j6yA20 ILE 13 HG23 -0.21 0.03 -0.01 -0.04 0.93 0.70 1j6yA20 ILE 13 HD13 -0.85 0.01 -0.11 -0.04 0.88 -0.11 1j6yA20 LEU 14 H -0.20 0.94 0.58 -0.55 8.37 9.14 1j6yA20 LEU 14 HA -0.53 0.24 0.88 -0.75 4.35 4.19 1j6yA20 LEU 14 HB2 -0.46 -0.05 -0.23 -0.04 1.64 0.86 1j6yA20 LEU 14 HB3 -0.22 -0.16 -0.16 -0.04 1.64 1.05 1j6yA20 LEU 14 HG -0.31 0.13 -0.63 -0.04 1.64 0.79 1j6yA20 LEU 14 HD13 -1.02 0.00 -0.28 -0.04 0.93 -0.41 1j6yA20 LEU 14 HD23 -0.09 -0.01 -0.36 -0.04 0.89 0.38 1j6yA20 ILE 15 H -0.30 0.53 0.20 -0.55 8.25 8.13 1j6yA20 ILE 15 HA -0.12 0.16 0.88 -0.75 4.18 4.35 1j6yA20 ILE 15 HB -0.12 0.00 0.07 -0.04 1.89 1.80 1j6yA20 ILE 15 HG12 -0.10 0.07 -0.11 -0.04 1.49 1.31 1j6yA20 ILE 15 HG13 -0.12 0.00 -0.26 -0.04 1.21 0.80 1j6yA20 ILE 15 HG23 -0.05 0.04 -0.01 -0.04 0.93 0.87 1j6yA20 ILE 15 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 1j6yA20 LYS 16 H -0.05 0.10 0.12 -0.55 8.42 8.04 1j6yA20 LYS 16 HA 0.01 0.12 0.39 -0.75 4.32 4.09 1j6yA20 LYS 16 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1j6yA20 LYS 16 HB3 0.01 0.07 0.07 -0.04 1.79 1.89 1j6yA20 LYS 16 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1j6yA20 LYS 16 HG3 0.02 -0.14 0.00 -0.04 1.46 1.30 1j6yA20 LYS 16 HD2 -0.01 0.03 0.06 -0.04 1.69 1.72 1j6yA20 LYS 16 HD3 -0.03 0.04 0.12 -0.04 1.68 1.77 1j6yA20 LYS 16 HE2 -0.00 -0.07 0.02 -0.04 2.99 2.90 1j6yA20 LYS 16 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 1j6yA20 HIS 17 H 0.32 0.21 0.13 -0.55 8.41 8.52 1j6yA20 HIS 17 HA -0.01 -0.07 0.02 -0.75 4.63 3.82 1j6yA20 HIS 17 HB2 0.00 -0.13 -0.23 -0.04 3.26 2.86 1j6yA20 HIS 17 HB3 -0.01 0.29 -0.48 -0.04 3.20 2.96 1j6yA20 HIS 17 HD2 0.02 -0.02 -0.21 -0.04 6.97 6.71 1j6yA20 HIS 17 HE1 0.02 0.11 -0.05 -0.04 7.75 7.79 1j6yA20 GLN 18 H -0.15 -0.14 -0.13 -0.55 8.47 7.50 1j6yA20 GLN 18 HA -0.14 0.27 0.52 -0.75 4.36 4.25 1j6yA20 GLN 18 HB2 -0.14 -0.33 0.29 -0.04 2.15 1.93 1j6yA20 GLN 18 HB3 -0.14 0.06 0.32 -0.04 2.02 2.21 1j6yA20 GLN 18 HG2 -0.05 0.34 0.16 -0.04 2.40 2.81 1j6yA20 GLN 18 HG3 -0.04 -0.22 0.20 -0.04 2.39 2.28 1j6yA20 GLN 18 HE21 -0.04 -0.10 0.10 -0.04 6.97 6.89 1j6yA20 GLN 18 HE22 -0.04 0.04 0.06 -0.04 7.69 7.71 1j6yA20 GLY 19 H -0.27 0.64 -0.17 -0.55 8.43 8.08 1j6yA20 GLY 19 HA2 -0.18 0.19 0.83 -0.51 4.01 4.35 1j6yA20 GLY 19 HA3 -0.02 -0.02 0.23 -0.51 4.01 3.70 1j6yA20 SER 20 H 0.12 0.21 0.00 -0.55 8.46 8.24 1j6yA20 SER 20 HA 0.02 0.20 0.83 -0.75 4.49 4.78 1j6yA20 SER 20 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1j6yA20 SER 20 HB3 0.02 0.07 -0.04 -0.04 3.93 3.94 1j6yA20 ARG 21 H 0.04 0.21 0.01 -0.55 8.46 8.16 1j6yA20 ARG 21 HA 0.04 0.21 0.71 -0.75 4.34 4.55 1j6yA20 ARG 21 HB2 0.08 -0.02 -0.27 -0.04 1.90 1.65 1j6yA20 ARG 21 HB3 0.06 -0.06 -0.03 -0.04 1.80 1.73 1j6yA20 ARG 21 HG2 0.06 0.06 0.15 -0.04 1.67 1.89 1j6yA20 ARG 21 HG3 0.05 0.04 0.02 -0.04 1.67 1.74 1j6yA20 ARG 21 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.07 1j6yA20 ARG 21 HD3 0.05 -0.06 -0.10 -0.04 3.22 3.06 1j6yA20 ARG 22 H 0.05 0.19 0.02 -0.55 8.46 8.17 1j6yA20 ARG 22 HA 0.03 0.01 0.56 -0.75 4.34 4.19 1j6yA20 ARG 22 HB2 0.04 0.05 -0.05 -0.04 1.90 1.90 1j6yA20 ARG 22 HB3 0.03 0.09 -0.13 -0.04 1.80 1.76 1j6yA20 ARG 22 HG2 0.07 -0.13 0.11 -0.04 1.67 1.68 1j6yA20 ARG 22 HG3 0.07 0.19 -0.05 -0.04 1.67 1.85 1j6yA20 ARG 22 HD2 0.03 0.09 -0.16 -0.04 3.22 3.14 1j6yA20 ARG 22 HD3 0.03 0.03 -0.34 -0.04 3.22 2.90 1j6yA20 LYS 23 H 0.02 0.06 0.06 -0.55 8.42 8.01 1j6yA20 LYS 23 HA 0.02 0.01 0.43 -0.75 4.32 4.03 1j6yA20 LYS 23 HB2 0.01 -0.06 0.13 -0.04 1.87 1.91 1j6yA20 LYS 23 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 1j6yA20 LYS 23 HG2 -0.00 0.11 -0.36 -0.04 1.46 1.17 1j6yA20 LYS 23 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1j6yA20 LYS 23 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 1j6yA20 LYS 23 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1j6yA20 LYS 23 HE2 0.00 0.04 -0.01 -0.04 2.99 2.99 1j6yA20 LYS 23 HE3 -0.00 0.05 0.01 -0.04 2.99 3.01 1j6yA20 ALA 24 H -0.00 0.10 0.18 -0.55 8.40 8.13 1j6yA20 ALA 24 HA -0.03 -0.00 0.33 -0.75 4.34 3.89 1j6yA20 ALA 24 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.38 1j6yA20 SER 25 H 0.06 0.17 -0.43 -0.55 8.46 7.71 1j6yA20 SER 25 HA 0.08 0.10 0.72 -0.75 4.49 4.64 1j6yA20 SER 25 HB2 0.05 0.10 -0.27 -0.04 3.95 3.79 1j6yA20 SER 25 HB3 0.06 -0.00 -0.21 -0.04 3.93 3.74 1j6yA20 TRP 26 H 0.25 0.10 0.01 -0.55 7.97 7.78 1j6yA20 TRP 26 HA -0.00 0.18 0.70 -0.75 4.62 4.74 1j6yA20 TRP 26 HB2 -0.00 0.04 0.09 -0.04 3.23 3.31 1j6yA20 TRP 26 HB3 -0.00 -0.13 0.18 -0.04 3.23 3.24 1j6yA20 TRP 26 HD1 -0.01 0.09 0.02 -0.04 7.22 7.28 1j6yA20 TRP 26 HE1 -0.01 0.05 0.06 -0.04 10.20 10.26 1j6yA20 TRP 26 HE3 -0.00 -0.02 0.03 -0.04 7.59 7.56 1j6yA20 TRP 26 HZ2 -0.00 0.09 0.00 -0.04 7.44 7.49 1j6yA20 TRP 26 HZ3 -0.00 0.01 0.00 -0.04 7.13 7.10 1j6yA20 TRP 26 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 1j6yA20 LYS 27 H -0.28 0.11 0.13 -0.55 8.42 7.83 1j6yA20 LYS 27 HA -0.06 0.18 0.54 -0.75 4.32 4.22 1j6yA20 LYS 27 HB2 -0.17 0.03 0.15 -0.04 1.87 1.84 1j6yA20 LYS 27 HB3 -0.35 -0.04 0.10 -0.04 1.79 1.45 1j6yA20 LYS 27 HG2 -0.65 -0.02 0.03 -0.04 1.46 0.79 1j6yA20 LYS 27 HG3 -0.22 -0.04 -0.06 -0.04 1.46 1.09 1j6yA20 LYS 27 HD2 -0.09 0.03 -0.22 -0.04 1.69 1.37 1j6yA20 LYS 27 HD3 -0.15 0.00 0.00 -0.04 1.68 1.49 1j6yA20 LYS 27 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.70 1j6yA20 LYS 27 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 1j6yA20 ASP 28 H 0.16 -0.10 -0.47 -0.55 8.40 7.45 1j6yA20 ASP 28 HA 0.04 0.16 0.85 -0.75 4.63 4.92 1j6yA20 ASP 28 HB2 0.21 -0.09 0.13 -0.04 2.71 2.91 1j6yA20 ASP 28 HB3 0.10 0.01 0.02 -0.04 2.70 2.79 1j6yA20 PRO 29 HA 0.04 0.08 0.44 -0.51 4.44 4.49 1j6yA20 PRO 29 HB2 0.05 0.18 0.16 -0.04 2.28 2.62 1j6yA20 PRO 29 HB3 0.05 -0.00 0.14 -0.04 2.02 2.16 1j6yA20 PRO 29 HG2 0.11 -0.02 0.05 -0.04 2.03 2.12 1j6yA20 PRO 29 HG3 0.08 0.05 0.08 -0.04 2.03 2.20 1j6yA20 PRO 29 HD2 0.20 -0.24 0.06 -0.04 3.68 3.67 1j6yA20 PRO 29 HD3 0.14 0.13 0.15 -0.04 3.65 4.03 1j6yA20 GLU 30 H 0.03 0.06 0.15 -0.55 8.60 8.29 1j6yA20 GLU 30 HA 0.03 0.22 0.75 -0.75 4.29 4.53 1j6yA20 GLU 30 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 1j6yA20 GLU 30 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 1j6yA20 GLU 30 HG2 0.02 -0.02 -0.05 -0.04 2.34 2.26 1j6yA20 GLU 30 HG3 0.01 0.08 -0.00 -0.04 2.34 2.39 1j6yA20 GLY 31 H 0.02 0.06 0.08 -0.55 8.43 8.05 1j6yA20 GLY 31 HA2 0.02 0.31 0.81 -0.51 4.01 4.65 1j6yA20 GLY 31 HA3 0.02 -0.04 0.28 -0.51 4.01 3.76 1j6yA20 LYS 32 H 0.01 0.15 -0.07 -0.55 8.42 7.96 1j6yA20 LYS 32 HA 0.01 -0.02 0.44 -0.75 4.32 3.99 1j6yA20 LYS 32 HB2 0.01 0.28 -0.07 -0.04 1.87 2.05 1j6yA20 LYS 32 HB3 0.01 -0.01 -0.11 -0.04 1.79 1.64 1j6yA20 LYS 32 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 1j6yA20 LYS 32 HG3 0.00 -0.06 0.00 -0.04 1.46 1.37 1j6yA20 LYS 32 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 1j6yA20 LYS 32 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1j6yA20 LYS 32 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 1j6yA20 LYS 32 HE3 0.00 -0.03 0.00 -0.04 2.99 2.93 1j6yA20 ILE 33 H 0.01 0.11 0.08 -0.55 8.25 7.90 1j6yA20 ILE 33 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 1j6yA20 ILE 33 HB 0.00 0.00 0.08 -0.04 1.89 1.93 1j6yA20 ILE 33 HG12 0.00 -0.18 -0.67 -0.04 1.49 0.61 1j6yA20 ILE 33 HG13 0.00 0.29 -0.10 -0.04 1.21 1.36 1j6yA20 ILE 33 HG23 0.00 0.00 0.04 -0.04 0.93 0.94 1j6yA20 ILE 33 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.80 1j6yA20 ILE 34 H 0.00 0.17 0.06 -0.55 8.25 7.93 1j6yA20 ILE 34 HA 0.01 0.13 0.86 -0.75 4.18 4.42 1j6yA20 ILE 34 HB 0.01 -0.14 0.02 -0.04 1.89 1.74 1j6yA20 ILE 34 HG12 0.01 -0.07 -0.08 -0.04 1.49 1.31 1j6yA20 ILE 34 HG13 0.01 -0.05 0.15 -0.04 1.21 1.28 1j6yA20 ILE 34 HG23 0.01 0.15 -0.30 -0.04 0.93 0.75 1j6yA20 ILE 34 HD13 0.02 0.00 0.07 -0.04 0.88 0.92 1j6yA20 LEU 35 H 0.00 0.12 0.16 -0.55 8.37 8.10 1j6yA20 LEU 35 HA -0.01 0.20 0.86 -0.75 4.35 4.65 1j6yA20 LEU 35 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 1j6yA20 LEU 35 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 1j6yA20 LEU 35 HG -0.00 0.03 -0.33 -0.04 1.64 1.30 1j6yA20 LEU 35 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 1j6yA20 LEU 35 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1j6yA20 THR 36 H 0.01 -0.13 0.05 -0.55 8.28 7.65 1j6yA20 THR 36 HA 0.02 -0.04 0.29 -0.75 4.39 3.91 1j6yA20 THR 36 HB 0.06 -0.13 0.00 -0.04 4.32 4.20 1j6yA20 THR 36 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 1j6yA20 THR 37 H 0.03 0.03 -0.09 -0.55 8.28 7.70 1j6yA20 THR 37 HA 0.02 0.04 0.28 -0.75 4.39 3.97 1j6yA20 THR 37 HB 0.04 0.12 -0.04 -0.04 4.32 4.40 1j6yA20 THR 37 HG23 0.08 -0.11 -0.08 -0.04 1.22 1.07 1j6yA20 THR 38 H 0.03 0.03 0.16 -0.55 8.28 7.95 1j6yA20 THR 38 HA -0.03 0.27 0.96 -0.75 4.39 4.85 1j6yA20 THR 38 HB -0.01 0.02 0.19 -0.04 4.32 4.48 1j6yA20 THR 38 HG23 -0.00 0.06 -0.26 -0.04 1.22 0.98 1j6yA20 ARG 39 H -0.02 0.28 0.20 -0.55 8.46 8.36 1j6yA20 ARG 39 HA 0.08 0.10 0.38 -0.75 4.34 4.14 1j6yA20 ARG 39 HB2 0.03 0.09 0.05 -0.04 1.90 2.02 1j6yA20 ARG 39 HB3 0.01 0.12 0.16 -0.04 1.80 2.05 1j6yA20 ARG 39 HG2 -0.01 0.15 0.15 -0.04 1.67 1.92 1j6yA20 ARG 39 HG3 0.00 -0.26 0.22 -0.04 1.67 1.59 1j6yA20 ARG 39 HD2 0.00 0.06 0.07 -0.04 3.22 3.32 1j6yA20 ARG 39 HD3 0.01 0.01 0.05 -0.04 3.22 3.25 1j6yA20 GLU 40 H 0.02 0.11 -0.04 -0.55 8.60 8.14 1j6yA20 GLU 40 HA 0.02 0.12 0.40 -0.75 4.29 4.09 1j6yA20 GLU 40 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1j6yA20 GLU 40 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 1j6yA20 GLU 40 HG2 0.01 0.05 -0.01 -0.04 2.34 2.34 1j6yA20 GLU 40 HG3 0.01 0.01 -0.15 -0.04 2.34 2.16 1j6yA20 ALA 41 H 0.02 0.04 -0.13 -0.55 8.40 7.78 1j6yA20 ALA 41 HA 0.01 0.08 0.37 -0.75 4.34 4.05 1j6yA20 ALA 41 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1j6yA20 ALA 42 H 0.05 0.86 -0.26 -0.55 8.40 8.50 1j6yA20 ALA 42 HA 0.03 0.02 0.39 -0.75 4.34 4.03 1j6yA20 ALA 42 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1j6yA20 VAL 43 H 0.04 0.53 0.09 -0.55 8.24 8.34 1j6yA20 VAL 43 HA 0.02 -0.03 0.35 -0.75 4.13 3.72 1j6yA20 VAL 43 HB 0.02 0.12 0.19 -0.04 2.12 2.41 1j6yA20 VAL 43 HG13 0.02 -0.01 0.02 -0.04 0.97 0.95 1j6yA20 VAL 43 HG23 0.03 -0.03 0.08 -0.04 0.95 1.00 1j6yA20 GLU 44 H 0.02 0.42 -0.72 -0.55 8.60 7.78 1j6yA20 GLU 44 HA 0.01 -0.01 0.48 -0.75 4.29 4.01 1j6yA20 GLU 44 HB2 0.01 0.10 0.18 -0.04 2.09 2.34 1j6yA20 GLU 44 HB3 0.01 -0.00 0.18 -0.04 1.99 2.13 1j6yA20 GLU 44 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1j6yA20 GLU 44 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1j6yA20 GLN 45 H 0.01 0.87 0.28 -0.55 8.47 9.07 1j6yA20 GLN 45 HA -0.01 -0.04 0.39 -0.75 4.36 3.95 1j6yA20 GLN 45 HB2 -0.00 0.04 0.21 -0.04 2.15 2.35 1j6yA20 GLN 45 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 1j6yA20 GLN 45 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1j6yA20 GLN 45 HG3 -0.02 -0.00 0.09 -0.04 2.39 2.42 1j6yA20 GLN 45 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1j6yA20 GLN 45 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 1j6yA20 LEU 46 H -0.00 0.64 -0.42 -0.55 8.37 8.04 1j6yA20 LEU 46 HA -0.01 0.03 0.39 -0.75 4.35 4.00 1j6yA20 LEU 46 HB2 0.00 0.11 0.00 -0.04 1.64 1.72 1j6yA20 LEU 46 HB3 0.01 -0.00 -0.07 -0.04 1.64 1.54 1j6yA20 LEU 46 HG 0.00 0.05 -0.13 -0.04 1.64 1.52 1j6yA20 LEU 46 HD13 -0.04 -0.02 -0.21 -0.04 0.93 0.61 1j6yA20 LEU 46 HD23 0.01 -0.04 -0.21 -0.04 0.89 0.61 1j6yA20 LYS 47 H 0.01 0.43 -0.20 -0.55 8.42 8.10 1j6yA20 LYS 47 HA 0.01 -0.02 0.45 -0.75 4.32 4.00 1j6yA20 LYS 47 HB2 0.01 0.17 0.50 -0.04 1.87 2.51 1j6yA20 LYS 47 HB3 0.01 -0.11 0.20 -0.04 1.79 1.85 1j6yA20 LYS 47 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 1j6yA20 LYS 47 HG3 0.01 -0.02 0.10 -0.04 1.46 1.50 1j6yA20 LYS 47 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1j6yA20 LYS 47 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1j6yA20 LYS 47 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1j6yA20 LYS 47 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1j6yA20 SER 48 H 0.00 0.44 0.05 -0.55 8.46 8.41 1j6yA20 SER 48 HA 0.01 -0.02 0.36 -0.75 4.49 4.08 1j6yA20 SER 48 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1j6yA20 SER 48 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 1j6yA20 ILE 49 H 0.00 0.23 -0.92 -0.55 8.25 7.02 1j6yA20 ILE 49 HA 0.00 -0.04 0.37 -0.75 4.18 3.76 1j6yA20 ILE 49 HB -0.00 0.07 0.24 -0.04 1.89 2.16 1j6yA20 ILE 49 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 1j6yA20 ILE 49 HG13 -0.04 -0.05 -0.04 -0.04 1.21 1.04 1j6yA20 ILE 49 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 1j6yA20 ILE 49 HD13 -0.04 -0.02 -0.01 -0.04 0.88 0.77 1j6yA20 ARG 50 H 0.02 0.61 0.06 -0.55 8.46 8.60 1j6yA20 ARG 50 HA 0.04 -0.00 0.31 -0.75 4.34 3.93 1j6yA20 ARG 50 HB2 0.02 0.19 0.27 -0.04 1.90 2.33 1j6yA20 ARG 50 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 1j6yA20 ARG 50 HG2 0.04 0.00 0.12 -0.04 1.67 1.78 1j6yA20 ARG 50 HG3 0.02 0.02 0.07 -0.04 1.67 1.74 1j6yA20 ARG 50 HD2 0.02 -0.06 0.13 -0.04 3.22 3.27 1j6yA20 ARG 50 HD3 0.02 0.01 0.16 -0.04 3.22 3.37 1j6yA20 GLU 51 H 0.01 0.37 -0.40 -0.55 8.60 8.04 1j6yA20 GLU 51 HA 0.01 -0.02 0.42 -0.75 4.29 3.95 1j6yA20 GLU 51 HB2 0.01 -0.06 0.07 -0.04 2.09 2.08 1j6yA20 GLU 51 HB3 0.01 0.06 0.22 -0.04 1.99 2.24 1j6yA20 GLU 51 HG2 0.01 -0.07 0.02 -0.04 2.34 2.25 1j6yA20 GLU 51 HG3 0.01 0.07 -0.01 -0.04 2.34 2.36 1j6yA20 ASP 52 H 0.01 1.03 0.25 -0.55 8.40 9.14 1j6yA20 ASP 52 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 1j6yA20 ASP 52 HB2 0.01 0.15 0.24 -0.04 2.71 3.06 1j6yA20 ASP 52 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 1j6yA20 ILE 53 H 0.03 0.98 -0.08 -0.55 8.25 8.63 1j6yA20 ILE 53 HA 0.07 -0.04 0.31 -0.75 4.18 3.77 1j6yA20 ILE 53 HB 0.07 0.12 -0.01 -0.04 1.89 2.02 1j6yA20 ILE 53 HG12 0.12 -0.02 -0.02 -0.04 1.49 1.54 1j6yA20 ILE 53 HG13 0.05 0.03 -0.00 -0.04 1.21 1.25 1j6yA20 ILE 53 HG23 0.13 -0.04 -0.11 -0.04 0.93 0.87 1j6yA20 ILE 53 HD13 0.20 -0.04 -0.13 -0.04 0.88 0.87 1j6yA20 VAL 54 H 0.03 0.21 -0.76 -0.55 8.24 7.16 1j6yA20 VAL 54 HA 0.02 -0.12 0.54 -0.75 4.13 3.81 1j6yA20 VAL 54 HB 0.02 0.06 0.56 -0.04 2.12 2.72 1j6yA20 VAL 54 HG13 0.01 -0.09 -0.09 -0.04 0.97 0.77 1j6yA20 VAL 54 HG23 0.02 -0.12 -0.07 -0.04 0.95 0.74 1j6yA20 SER 55 H 0.02 0.74 0.23 -0.55 8.46 8.90 1j6yA20 SER 55 HA 0.01 -0.00 0.73 -0.75 4.49 4.48 1j6yA20 SER 55 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1j6yA20 SER 55 HB3 0.01 -0.08 0.07 -0.04 3.93 3.88 1j6yA20 GLY 56 H 0.01 0.03 0.09 -0.55 8.43 8.01 1j6yA20 GLY 56 HA2 0.01 -0.11 0.40 -0.51 4.01 3.79 1j6yA20 GLY 56 HA3 0.01 0.16 0.68 -0.51 4.01 4.35 1j6yA20 LYS 57 H 0.01 0.05 0.08 -0.55 8.42 8.00 1j6yA20 LYS 57 HA 0.02 0.16 0.38 -0.75 4.32 4.13 1j6yA20 LYS 57 HB2 0.01 -0.04 0.16 -0.04 1.87 1.96 1j6yA20 LYS 57 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 1j6yA20 LYS 57 HG2 0.02 0.17 0.12 -0.04 1.46 1.73 1j6yA20 LYS 57 HG3 0.01 -0.02 0.08 -0.04 1.46 1.49 1j6yA20 LYS 57 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1j6yA20 LYS 57 HD3 0.01 -0.01 0.11 -0.04 1.68 1.75 1j6yA20 LYS 57 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1j6yA20 LYS 57 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1j6yA20 ALA 58 H 0.03 1.09 -0.14 -0.55 8.40 8.83 1j6yA20 ALA 58 HA 0.02 -0.05 0.29 -0.75 4.34 3.84 1j6yA20 ALA 58 HB3 0.03 0.04 0.08 -0.04 1.41 1.51 1j6yA20 ASN 59 H 0.03 0.03 0.08 -0.55 8.53 8.13 1j6yA20 ASN 59 HA 0.08 0.26 0.77 -0.75 4.76 5.12 1j6yA20 ASN 59 HB2 0.03 0.02 0.06 -0.04 2.88 2.94 1j6yA20 ASN 59 HB3 0.05 -0.31 0.15 -0.04 2.79 2.64 1j6yA20 ASN 59 HD21 0.04 -0.12 0.06 -0.04 7.03 6.97 1j6yA20 ASN 59 HD22 0.03 0.06 -0.01 -0.04 7.74 7.77 1j6yA20 PHE 60 H 0.15 -0.10 0.13 -0.55 8.34 7.97 1j6yA20 PHE 60 HA 0.01 0.15 0.49 -0.75 4.62 4.52 1j6yA20 PHE 60 HB2 0.02 0.24 -0.37 -0.04 3.15 2.99 1j6yA20 PHE 60 HB3 0.02 -0.07 -0.07 -0.04 3.06 2.89 1j6yA20 PHE 60 HD2 0.03 0.03 -0.28 -0.04 7.28 7.02 1j6yA20 PHE 60 HE2 0.06 0.15 -0.08 -0.04 7.38 7.46 1j6yA20 PHE 60 HZ 0.08 0.08 -0.15 -0.04 7.32 7.29 1j6yA20 GLU 61 H 0.22 0.06 0.15 -0.55 8.60 8.48 1j6yA20 GLU 61 HA 0.23 0.28 0.30 -0.75 4.29 4.34 1j6yA20 GLU 61 HB2 0.09 -0.14 0.23 -0.04 2.09 2.23 1j6yA20 GLU 61 HB3 0.08 0.09 0.05 -0.04 1.99 2.17 1j6yA20 GLU 61 HG2 0.13 0.06 0.02 -0.04 2.34 2.52 1j6yA20 GLU 61 HG3 0.14 -0.02 0.08 -0.04 2.34 2.50 1j6yA20 GLU 62 H 0.05 0.10 0.03 -0.55 8.60 8.23 1j6yA20 GLU 62 HA 0.01 0.11 0.30 -0.75 4.29 3.94 1j6yA20 GLU 62 HB2 0.01 -0.11 0.08 -0.04 2.09 2.02 1j6yA20 GLU 62 HB3 -0.01 0.08 -0.07 -0.04 1.99 1.95 1j6yA20 GLU 62 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 1j6yA20 GLU 62 HG3 0.02 -0.04 0.07 -0.04 2.34 2.35 1j6yA20 VAL 63 H -0.03 -0.10 -0.62 -0.55 8.24 6.95 1j6yA20 VAL 63 HA -0.08 -0.00 0.28 -0.75 4.13 3.57 1j6yA20 VAL 63 HB -0.22 0.12 -0.05 -0.04 2.12 1.93 1j6yA20 VAL 63 HG13 -0.20 0.01 -0.12 -0.04 0.97 0.62 1j6yA20 VAL 63 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.66 1j6yA20 ALA 64 H -0.14 0.65 -0.15 -0.55 8.40 8.21 1j6yA20 ALA 64 HA -0.18 -0.06 0.32 -0.75 4.34 3.67 1j6yA20 ALA 64 HB3 -0.02 -0.03 0.27 -0.04 1.41 1.59 1j6yA20 THR 65 H 0.01 0.52 0.01 -0.55 8.28 8.27 1j6yA20 THR 65 HA 0.04 0.20 0.47 -0.75 4.39 4.34 1j6yA20 THR 65 HB 0.00 -0.07 -0.00 -0.04 4.32 4.21 1j6yA20 THR 65 HG23 0.05 -0.10 0.08 -0.04 1.22 1.20 1j6yA20 ARG 66 H -0.05 0.27 -1.05 -0.55 8.46 7.07 1j6yA20 ARG 66 HA -0.07 0.01 0.68 -0.75 4.34 4.20 1j6yA20 ARG 66 HB2 -0.06 0.08 0.06 -0.04 1.90 1.94 1j6yA20 ARG 66 HB3 -0.07 0.01 0.22 -0.04 1.80 1.92 1j6yA20 ARG 66 HG2 -0.09 -0.03 0.03 -0.04 1.67 1.55 1j6yA20 ARG 66 HG3 -0.07 -0.08 -0.01 -0.04 1.67 1.47 1j6yA20 ARG 66 HD2 -0.07 -0.09 -0.05 -0.04 3.22 2.98 1j6yA20 ARG 66 HD3 -0.07 0.11 -0.37 -0.04 3.22 2.85 1j6yA20 VAL 67 H -0.09 0.76 0.26 -0.55 8.24 8.62 1j6yA20 VAL 67 HA -0.07 0.01 0.73 -0.75 4.13 4.05 1j6yA20 VAL 67 HB -0.09 -0.11 0.13 -0.04 2.12 2.00 1j6yA20 VAL 67 HG13 -0.15 -0.00 0.05 -0.04 0.97 0.83 1j6yA20 VAL 67 HG23 -0.11 -0.07 0.11 -0.04 0.95 0.84 1j6yA20 SER 68 H -0.03 0.40 -0.40 -0.55 8.46 7.88 1j6yA20 SER 68 HA -0.16 -0.14 0.88 -0.75 4.49 4.32 1j6yA20 SER 68 HB2 -0.01 0.18 -0.40 -0.04 3.95 3.69 1j6yA20 SER 68 HB3 -0.05 -0.12 -0.39 -0.04 3.93 3.33 1j6yA20 ASP 69 H -0.13 0.13 -0.12 -0.55 8.40 7.73 1j6yA20 ASP 69 HA 0.00 0.02 0.25 -0.75 4.63 4.14 1j6yA20 ASP 69 HB2 0.08 0.10 -0.01 -0.04 2.71 2.84 1j6yA20 ASP 69 HB3 0.08 -0.11 -0.03 -0.04 2.70 2.60 1j6yA20 CYS 70 H 0.05 0.11 0.13 -0.55 8.50 8.25 1j6yA20 CYS 70 HA 0.23 0.16 0.37 -0.75 4.58 4.59 1j6yA20 CYS 70 HB2 -0.03 0.08 0.17 -0.04 2.97 3.15 1j6yA20 CYS 70 HB3 -0.03 -0.13 0.15 -0.04 2.97 2.92 1j6yA20 SER 71 H -0.00 0.06 -0.11 -0.55 8.46 7.86 1j6yA20 SER 71 HA 0.02 0.06 0.35 -0.75 4.49 4.17 1j6yA20 SER 71 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 1j6yA20 SER 71 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 1j6yA20 SER 72 H 0.07 -0.07 -0.40 -0.55 8.46 7.52 1j6yA20 SER 72 HA 0.14 0.01 0.15 -0.75 4.49 4.03 1j6yA20 SER 72 HB2 0.06 0.06 -0.14 -0.04 3.95 3.88 1j6yA20 SER 72 HB3 0.17 0.10 -0.22 -0.04 3.93 3.94 1j6yA20 ALA 73 H 0.10 0.83 -0.60 -0.55 8.40 8.19 1j6yA20 ALA 73 HA 0.06 -0.00 0.16 -0.75 4.34 3.81 1j6yA20 ALA 73 HB3 0.19 0.02 0.08 -0.04 1.41 1.66 1j6yA20 LYS 74 H 0.12 0.49 -0.36 -0.55 8.42 8.12 1j6yA20 LYS 74 HA 0.10 -0.02 0.47 -0.75 4.32 4.11 1j6yA20 LYS 74 HB2 0.11 -0.07 0.14 -0.04 1.87 2.01 1j6yA20 LYS 74 HB3 0.07 0.14 0.14 -0.04 1.79 2.10 1j6yA20 LYS 74 HG2 0.06 -0.02 -0.05 -0.04 1.46 1.41 1j6yA20 LYS 74 HG3 0.08 -0.03 0.09 -0.04 1.46 1.56 1j6yA20 LYS 74 HD2 0.06 -0.03 0.02 -0.04 1.69 1.71 1j6yA20 LYS 74 HD3 0.04 -0.01 0.01 -0.04 1.68 1.67 1j6yA20 LYS 74 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 1j6yA20 LYS 74 HE3 0.04 -0.02 0.01 -0.04 2.99 2.97 1j6yA20 ARG 75 H 0.09 0.27 -0.32 -0.55 8.46 7.94 1j6yA20 ARG 75 HA 0.07 0.07 0.79 -0.75 4.34 4.52 1j6yA20 ARG 75 HB2 0.08 -0.05 0.02 -0.04 1.90 1.91 1j6yA20 ARG 75 HB3 0.07 -0.00 0.13 -0.04 1.80 1.96 1j6yA20 ARG 75 HG2 0.04 0.02 0.01 -0.04 1.67 1.69 1j6yA20 ARG 75 HG3 0.05 0.03 -0.32 -0.04 1.67 1.39 1j6yA20 ARG 75 HD2 0.03 -0.01 -0.12 -0.04 3.22 3.08 1j6yA20 ARG 75 HD3 0.03 -0.05 -0.10 -0.04 3.22 3.05 1j6yA20 GLY 76 H 0.09 0.29 -0.42 -0.55 8.43 7.84 1j6yA20 GLY 76 HA2 0.13 0.05 0.19 -0.51 4.01 3.87 1j6yA20 GLY 76 HA3 0.08 -0.10 0.11 -0.51 4.01 3.59 1j6yA20 GLY 77 H 0.12 -0.01 -0.74 -0.55 8.43 7.25 1j6yA20 GLY 77 HA2 0.18 -0.02 0.41 -0.51 4.01 4.08 1j6yA20 GLY 77 HA3 0.10 -0.06 0.33 -0.51 4.01 3.87 1j6yA20 ASP 78 H 0.07 0.15 0.11 -0.55 8.40 8.19 1j6yA20 ASP 78 HA 0.11 0.01 1.01 -0.75 4.63 5.01 1j6yA20 ASP 78 HB2 0.03 0.02 -0.15 -0.04 2.71 2.57 1j6yA20 ASP 78 HB3 0.04 0.02 -0.18 -0.04 2.70 2.53 1j6yA20 LEU 79 H 0.01 0.61 0.50 -0.55 8.37 8.94 1j6yA20 LEU 79 HA -0.09 0.07 0.52 -0.75 4.35 4.09 1j6yA20 LEU 79 HB2 0.03 0.13 0.19 -0.04 1.64 1.95 1j6yA20 LEU 79 HB3 -0.20 -0.05 -0.04 -0.04 1.64 1.32 1j6yA20 LEU 79 HG -0.42 -0.02 -0.06 -0.04 1.64 1.11 1j6yA20 LEU 79 HD13 -0.48 0.01 -0.22 -0.04 0.93 0.20 1j6yA20 LEU 79 HD23 -0.86 -0.01 -0.15 -0.04 0.89 -0.17 1j6yA20 GLY 80 H 0.14 0.17 0.10 -0.55 8.43 8.29 1j6yA20 GLY 80 HA2 0.05 0.03 0.31 -0.51 4.01 3.90 1j6yA20 GLY 80 HA3 0.06 0.14 0.72 -0.51 4.01 4.42 1j6yA20 SER 81 H 0.15 0.26 0.05 -0.55 8.46 8.38 1j6yA20 SER 81 HA -0.04 0.14 0.57 -0.75 4.49 4.41 1j6yA20 SER 81 HB2 -0.04 0.08 -0.06 -0.04 3.95 3.89 1j6yA20 SER 81 HB3 0.02 -0.01 -0.36 -0.04 3.93 3.53 1j6yA20 PHE 82 H -0.52 0.36 -0.01 -0.55 8.34 7.62 1j6yA20 PHE 82 HA 0.01 0.06 0.40 -0.75 4.62 4.33 1j6yA20 PHE 82 HB2 -0.02 0.02 -0.02 -0.04 3.15 3.09 1j6yA20 PHE 82 HB3 -0.04 0.13 -0.22 -0.04 3.06 2.89 1j6yA20 PHE 82 HD2 -0.01 -0.04 -0.40 -0.04 7.28 6.79 1j6yA20 PHE 82 HE2 0.10 -0.12 -0.16 -0.04 7.38 7.16 1j6yA20 PHE 82 HZ 0.35 -0.04 -0.21 -0.04 7.32 7.38 1j6yA20 GLY 83 H 0.28 0.21 -0.02 -0.55 8.43 8.36 1j6yA20 GLY 83 HA2 0.32 0.12 0.39 -0.51 4.01 4.33 1j6yA20 GLY 83 HA3 0.15 -0.01 0.50 -0.51 4.01 4.14 1j6yA20 ARG 84 H 0.08 0.12 0.10 -0.55 8.46 8.20 1j6yA20 ARG 84 HA 0.03 0.12 0.43 -0.75 4.34 4.16 1j6yA20 ARG 84 HB2 0.04 -0.06 0.11 -0.04 1.90 1.95 1j6yA20 ARG 84 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 1j6yA20 ARG 84 HG2 0.01 0.01 0.04 -0.04 1.67 1.68 1j6yA20 ARG 84 HG3 -0.01 0.04 0.06 -0.04 1.67 1.73 1j6yA20 ARG 84 HD2 -0.00 -0.02 -0.22 -0.04 3.22 2.93 1j6yA20 ARG 84 HD3 0.03 -0.04 0.03 -0.04 3.22 3.20 1j6yA20 GLY 85 H 0.11 -0.23 -0.60 -0.55 8.43 7.17 1j6yA20 GLY 85 HA2 0.04 0.26 0.84 -0.51 4.01 4.63 1j6yA20 GLY 85 HA3 0.05 -0.06 0.26 -0.51 4.01 3.74 1j6yA20 GLN 86 H -0.00 0.05 0.10 -0.55 8.47 8.08 1j6yA20 GLN 86 HA -0.09 -0.01 0.37 -0.75 4.36 3.88 1j6yA20 GLN 86 HB2 0.03 0.09 -0.48 -0.04 2.15 1.76 1j6yA20 GLN 86 HB3 -0.32 -0.07 0.05 -0.04 2.02 1.64 1j6yA20 GLN 86 HG2 -0.01 -0.06 -0.07 -0.04 2.40 2.22 1j6yA20 GLN 86 HG3 -0.04 0.08 -0.06 -0.04 2.39 2.32 1j6yA20 GLN 86 HE21 -0.15 0.04 -0.02 -0.04 6.97 6.80 1j6yA20 GLN 86 HE22 -0.12 0.01 0.00 -0.04 7.69 7.55 1j6yA20 MET 87 H -0.29 0.02 0.10 -0.55 8.47 7.76 1j6yA20 MET 87 HA -0.28 -0.04 0.30 -0.75 4.52 3.75 1j6yA20 MET 87 HB2 -0.37 0.04 -0.43 -0.04 2.15 1.34 1j6yA20 MET 87 HB3 -0.05 0.05 0.09 -0.04 2.03 2.08 1j6yA20 MET 87 HG2 -0.90 -0.13 -0.00 -0.04 2.63 1.56 1j6yA20 MET 87 HG3 -0.83 -0.01 0.05 -0.04 2.56 1.73 1j6yA20 MET 87 HE3 -1.15 -0.02 -0.07 -0.04 2.10 0.82 1j6yA20 GLN 88 H 0.02 -0.07 0.14 -0.55 8.47 8.02 1j6yA20 GLN 88 HA 0.02 0.31 0.74 -0.75 4.36 4.68 1j6yA20 GLN 88 HB2 0.03 -0.12 0.04 -0.04 2.15 2.06 1j6yA20 GLN 88 HB3 0.03 -0.12 0.21 -0.04 2.02 2.10 1j6yA20 GLN 88 HG2 -0.00 0.19 -0.00 -0.04 2.40 2.55 1j6yA20 GLN 88 HG3 -0.02 -0.07 -0.35 -0.04 2.39 1.91 1j6yA20 GLN 88 HE21 0.01 0.05 0.04 -0.04 6.97 7.02 1j6yA20 GLN 88 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 1j6yA20 LYS 89 H 0.04 0.13 0.14 -0.55 8.42 8.18 1j6yA20 LYS 89 HA 0.05 0.13 0.46 -0.75 4.32 4.21 1j6yA20 LYS 89 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 1j6yA20 LYS 89 HB3 0.03 -0.01 0.12 -0.04 1.79 1.89 1j6yA20 LYS 89 HG2 0.03 0.01 -0.20 -0.04 1.46 1.25 1j6yA20 LYS 89 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1j6yA20 LYS 89 HD2 0.00 0.02 0.00 -0.04 1.69 1.67 1j6yA20 LYS 89 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1j6yA20 LYS 89 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1j6yA20 LYS 89 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1j6yA20 PRO 90 HA 0.06 0.18 0.41 -0.51 4.44 4.58 1j6yA20 PRO 90 HB2 0.06 0.11 -0.01 -0.04 2.28 2.40 1j6yA20 PRO 90 HB3 0.05 0.09 0.07 -0.04 2.02 2.19 1j6yA20 PRO 90 HG2 0.08 -0.13 0.10 -0.04 2.03 2.04 1j6yA20 PRO 90 HG3 0.05 0.10 0.09 -0.04 2.03 2.23 1j6yA20 PRO 90 HD2 0.07 -0.11 -0.07 -0.04 3.68 3.53 1j6yA20 PRO 90 HD3 0.05 0.15 0.16 -0.04 3.65 3.96 1j6yA20 PHE 91 H 0.19 0.07 -0.05 -0.55 8.34 7.99 1j6yA20 PHE 91 HA 0.04 0.12 0.29 -0.75 4.62 4.31 1j6yA20 PHE 91 HB2 -0.05 0.03 0.09 -0.04 3.15 3.17 1j6yA20 PHE 91 HB3 0.01 -0.19 0.11 -0.04 3.06 2.95 1j6yA20 PHE 91 HD2 0.08 0.05 -0.40 -0.04 7.28 6.96 1j6yA20 PHE 91 HE2 0.28 0.06 -0.16 -0.04 7.38 7.52 1j6yA20 PHE 91 HZ 0.06 0.05 -0.16 -0.04 7.32 7.23 1j6yA20 GLU 92 H 0.43 0.13 -0.25 -0.55 8.60 8.37 1j6yA20 GLU 92 HA 0.70 0.01 0.30 -0.75 4.29 4.54 1j6yA20 GLU 92 HB2 0.27 0.34 0.15 -0.04 2.09 2.81 1j6yA20 GLU 92 HB3 0.21 0.01 0.03 -0.04 1.99 2.20 1j6yA20 GLU 92 HG2 0.72 -0.09 -0.00 -0.04 2.34 2.93 1j6yA20 GLU 92 HG3 0.48 0.04 0.01 -0.04 2.34 2.82 1j6yA20 GLU 93 H 0.16 0.34 -0.26 -0.55 8.60 8.30 1j6yA20 GLU 93 HA 0.13 -0.03 0.30 -0.75 4.29 3.93 1j6yA20 GLU 93 HB2 0.04 -0.01 0.17 -0.04 2.09 2.26 1j6yA20 GLU 93 HB3 0.06 0.19 0.18 -0.04 1.99 2.38 1j6yA20 GLU 93 HG2 0.03 -0.05 0.00 -0.04 2.34 2.28 1j6yA20 GLU 93 HG3 0.04 0.01 -0.16 -0.04 2.34 2.19 1j6yA20 ALA 94 H 0.07 0.51 -0.77 -0.55 8.40 7.66 1j6yA20 ALA 94 HA -0.03 0.02 0.49 -0.75 4.34 4.06 1j6yA20 ALA 94 HB3 -0.24 -0.02 0.17 -0.04 1.41 1.27 1j6yA20 THR 95 H -0.07 0.40 0.13 -0.55 8.28 8.19 1j6yA20 THR 95 HA -0.07 -0.06 0.40 -0.75 4.39 3.91 1j6yA20 THR 95 HB 0.05 0.04 0.02 -0.04 4.32 4.39 1j6yA20 THR 95 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.09 1j6yA20 TYR 96 H 0.18 0.65 -0.28 -0.55 8.29 8.28 1j6yA20 TYR 96 HA -0.02 0.05 0.46 -0.75 4.56 4.30 1j6yA20 TYR 96 HB2 0.03 0.16 -0.09 -0.04 3.06 3.12 1j6yA20 TYR 96 HB3 0.01 -0.04 -0.09 -0.04 2.98 2.81 1j6yA20 TYR 96 HD2 0.03 0.03 -0.08 -0.04 7.15 7.09 1j6yA20 TYR 96 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.71 1j6yA20 ALA 97 H 0.08 0.24 -0.46 -0.55 8.40 7.71 1j6yA20 ALA 97 HA 0.05 -0.00 0.57 -0.75 4.34 4.21 1j6yA20 ALA 97 HB3 0.03 -0.03 0.18 -0.04 1.41 1.54 1j6yA20 LEU 98 H -0.00 0.36 -0.10 -0.55 8.37 8.08 1j6yA20 LEU 98 HA -0.01 0.11 0.57 -0.75 4.35 4.28 1j6yA20 LEU 98 HB2 -0.02 0.16 0.07 -0.04 1.64 1.81 1j6yA20 LEU 98 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.50 1j6yA20 LEU 98 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 1j6yA20 LEU 98 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 1j6yA20 LEU 98 HD23 -0.02 -0.09 -0.04 -0.04 0.89 0.71 1j6yA20 LYS 99 H -0.01 0.06 -0.12 -0.55 8.42 7.79 1j6yA20 LYS 99 HA -0.03 0.20 0.63 -0.75 4.32 4.36 1j6yA20 LYS 99 HB2 -0.01 -0.01 -0.13 -0.04 1.87 1.67 1j6yA20 LYS 99 HB3 -0.01 -0.00 0.19 -0.04 1.79 1.92 1j6yA20 LYS 99 HG2 -0.03 0.19 0.08 -0.04 1.46 1.67 1j6yA20 LYS 99 HG3 -0.01 0.04 -0.18 -0.04 1.46 1.28 1j6yA20 LYS 99 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1j6yA20 LYS 99 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1j6yA20 LYS 99 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1j6yA20 LYS 99 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1j6yA20 VAL 100 H -0.03 0.11 -0.05 -0.55 8.24 7.71 1j6yA20 VAL 100 HA -0.02 -0.16 0.41 -0.75 4.13 3.60 1j6yA20 VAL 100 HB -0.02 0.40 0.02 -0.04 2.12 2.48 1j6yA20 VAL 100 HG13 -0.02 0.02 0.07 -0.04 0.97 1.00 1j6yA20 VAL 100 HG23 -0.03 -0.05 -0.05 -0.04 0.95 0.78 1j6yA20 GLY 101 H -0.01 -0.21 0.15 -0.55 8.43 7.82 1j6yA20 GLY 101 HA2 -0.01 0.06 0.29 -0.51 4.01 3.85 1j6yA20 GLY 101 HA3 -0.01 0.30 0.81 -0.51 4.01 4.61 1j6yA20 ASP 102 H -0.00 -0.14 0.22 -0.55 8.40 7.92 1j6yA20 ASP 102 HA 0.01 0.15 0.36 -0.75 4.63 4.39 1j6yA20 ASP 102 HB2 -0.00 -0.13 -0.65 -0.04 2.71 1.89 1j6yA20 ASP 102 HB3 -0.00 -0.07 -0.11 -0.04 2.70 2.47 1j6yA20 ILE 103 H -0.00 -0.22 0.21 -0.55 8.25 7.69 1j6yA20 ILE 103 HA 0.01 0.04 0.43 -0.75 4.18 3.91 1j6yA20 ILE 103 HB 0.04 0.25 0.39 -0.04 1.89 2.52 1j6yA20 ILE 103 HG12 0.02 -0.06 -0.07 -0.04 1.49 1.33 1j6yA20 ILE 103 HG13 0.02 -0.23 -0.72 -0.04 1.21 0.24 1j6yA20 ILE 103 HG23 0.09 0.02 -0.02 -0.04 0.93 0.98 1j6yA20 ILE 103 HD13 0.05 0.06 -0.11 -0.04 0.88 0.84 1j6yA20 SER 104 H -0.01 -0.12 -0.02 -0.55 8.46 7.76 1j6yA20 SER 104 HA -0.03 0.02 0.21 -0.75 4.49 3.93 1j6yA20 SER 104 HB2 -0.11 -0.03 -0.11 -0.04 3.95 3.66 1j6yA20 SER 104 HB3 -0.04 0.05 -0.42 -0.04 3.93 3.48 1j6yA20 ASP 105 H 0.00 -0.08 -1.12 -0.55 8.40 6.66 1j6yA20 ASP 105 HA 0.01 0.02 0.28 -0.75 4.63 4.18 1j6yA20 ASP 105 HB2 -0.00 0.17 -0.35 -0.04 2.71 2.49 1j6yA20 ASP 105 HB3 0.01 -0.18 0.16 -0.04 2.70 2.65 1j6yA20 ILE 106 H 0.01 -0.03 0.17 -0.55 8.25 7.85 1j6yA20 ILE 106 HA 0.02 0.09 0.44 -0.75 4.18 3.98 1j6yA20 ILE 106 HB 0.03 -0.11 0.04 -0.04 1.89 1.81 1j6yA20 ILE 106 HG12 0.01 0.03 0.16 -0.04 1.49 1.66 1j6yA20 ILE 106 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1j6yA20 ILE 106 HG23 0.02 -0.02 0.06 -0.04 0.93 0.95 1j6yA20 ILE 106 HD13 0.01 0.01 0.08 -0.04 0.88 0.95 1j6yA20 VAL 107 H 0.05 0.09 0.14 -0.55 8.24 7.97 1j6yA20 VAL 107 HA 0.01 0.19 0.77 -0.75 4.13 4.35 1j6yA20 VAL 107 HB 0.11 -0.21 0.24 -0.04 2.12 2.22 1j6yA20 VAL 107 HG13 -0.10 -0.02 -0.05 -0.04 0.97 0.75 1j6yA20 VAL 107 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.62 1j6yA20 ASP 108 H 0.05 0.18 -0.04 -0.55 8.40 8.04 1j6yA20 ASP 108 HA 0.10 0.05 0.40 -0.75 4.63 4.43 1j6yA20 ASP 108 HB2 0.09 0.03 -0.02 -0.04 2.71 2.78 1j6yA20 ASP 108 HB3 0.08 -0.05 0.06 -0.04 2.70 2.74 1j6yA20 THR 109 H 0.16 0.96 0.51 -0.55 8.28 9.37 1j6yA20 THR 109 HA 0.06 0.09 0.74 -0.75 4.39 4.52 1j6yA20 THR 109 HB -0.02 -0.24 0.18 -0.04 4.32 4.19 1j6yA20 THR 109 HG23 0.04 -0.02 -0.41 -0.04 1.22 0.78 1j6yA20 ASP 110 H 0.03 0.02 0.13 -0.55 8.40 8.03 1j6yA20 ASP 110 HA 0.08 0.04 0.31 -0.75 4.63 4.31 1j6yA20 ASP 110 HB2 0.05 0.02 0.09 -0.04 2.71 2.82 1j6yA20 ASP 110 HB3 0.03 0.00 0.14 -0.04 2.70 2.83 1j6yA20 SER 111 H 0.09 0.10 0.10 -0.55 8.46 8.21 1j6yA20 SER 111 HA 0.08 0.00 0.39 -0.75 4.49 4.21 1j6yA20 SER 111 HB2 0.25 0.25 0.18 -0.04 3.95 4.58 1j6yA20 SER 111 HB3 0.05 -0.07 -0.03 -0.04 3.93 3.84 1j6yA20 GLY 112 H 0.29 1.04 -0.06 -0.55 8.43 9.15 1j6yA20 GLY 112 HA2 -0.33 -0.05 0.17 -0.51 4.01 3.29 1j6yA20 GLY 112 HA3 -0.68 0.08 0.42 -0.51 4.01 3.32 1j6yA20 VAL 113 H -0.46 0.22 0.09 -0.55 8.24 7.54 1j6yA20 VAL 113 HA 0.15 0.23 0.65 -0.75 4.13 4.41 1j6yA20 VAL 113 HB 0.01 -0.01 -0.11 -0.04 2.12 1.96 1j6yA20 VAL 113 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.81 1j6yA20 VAL 113 HG23 -0.13 -0.01 -0.00 -0.04 0.95 0.76 1j6yA20 HIS 114 H 0.30 0.56 0.30 -0.55 8.41 9.02 1j6yA20 HIS 114 HA -0.04 0.26 0.98 -0.75 4.63 5.08 1j6yA20 HIS 114 HB2 0.10 -0.06 0.04 -0.04 3.26 3.31 1j6yA20 HIS 114 HB3 0.03 0.09 0.20 -0.04 3.20 3.48 1j6yA20 HIS 114 HD2 -0.01 0.08 -0.03 -0.04 6.97 6.97 1j6yA20 HIS 114 HE1 0.01 -0.12 -0.14 -0.04 7.75 7.46 1j6yA20 ILE 115 H 0.14 0.12 0.22 -0.55 8.25 8.18 1j6yA20 ILE 115 HA 0.07 0.37 0.84 -0.75 4.18 4.70 1j6yA20 ILE 115 HB 0.14 0.09 -0.03 -0.04 1.89 2.04 1j6yA20 ILE 115 HG12 -0.01 -0.04 -0.10 -0.04 1.49 1.30 1j6yA20 ILE 115 HG13 0.11 -0.13 0.23 -0.04 1.21 1.38 1j6yA20 ILE 115 HG23 0.03 0.02 -0.29 -0.04 0.93 0.65 1j6yA20 ILE 115 HD13 -0.05 0.02 -0.08 -0.04 0.88 0.73 1j6yA20 ILE 116 H 0.03 0.28 0.02 -0.55 8.25 8.03 1j6yA20 ILE 116 HA 0.23 0.37 0.92 -0.75 4.18 4.94 1j6yA20 ILE 116 HB -0.13 -0.02 0.00 -0.04 1.89 1.70 1j6yA20 ILE 116 HG12 0.17 -0.00 -0.04 -0.04 1.49 1.58 1j6yA20 ILE 116 HG13 0.20 -0.10 -0.22 -0.04 1.21 1.05 1j6yA20 ILE 116 HG23 0.08 -0.02 0.07 -0.04 0.93 1.02 1j6yA20 ILE 116 HD13 -0.89 -0.00 -0.07 -0.04 0.88 -0.13 1j6yA20 LYS 117 H 0.06 0.20 0.24 -0.55 8.42 8.36 1j6yA20 LYS 117 HA -0.03 0.03 0.73 -0.75 4.32 4.29 1j6yA20 LYS 117 HB2 -0.25 0.01 -0.10 -0.04 1.87 1.49 1j6yA20 LYS 117 HB3 -0.17 -0.00 -0.04 -0.04 1.79 1.54 1j6yA20 LYS 117 HG2 -0.03 -0.03 -0.07 -0.04 1.46 1.29 1j6yA20 LYS 117 HG3 -0.05 0.06 -0.54 -0.04 1.46 0.89 1j6yA20 LYS 117 HD2 -0.16 -0.01 -0.08 -0.04 1.69 1.40 1j6yA20 LYS 117 HD3 -0.07 0.07 -0.13 -0.04 1.68 1.51 1j6yA20 LYS 117 HE2 -2.37 0.02 -0.15 -0.04 2.99 0.45 1j6yA20 LYS 117 HE3 -0.62 -0.04 -0.14 -0.04 2.99 2.14 1j6yA20 ARG 118 H -0.06 0.03 0.06 -0.55 8.46 7.94 1j6yA20 ARG 118 HA -0.03 0.20 0.77 -0.75 4.34 4.52 1j6yA20 ARG 118 HB2 -0.04 -0.05 -0.25 -0.04 1.90 1.52 1j6yA20 ARG 118 HB3 -0.05 -0.15 0.08 -0.04 1.80 1.65 1j6yA20 ARG 118 HG2 -0.05 0.01 0.03 -0.04 1.67 1.61 1j6yA20 ARG 118 HG3 -0.08 0.15 0.02 -0.04 1.67 1.73 1j6yA20 ARG 118 HD2 -0.06 -0.12 -0.06 -0.04 3.22 2.95 1j6yA20 ARG 118 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.03 1j6yA20 THR 119 H -0.04 -0.08 0.06 -0.55 8.28 7.66 1j6yA20 THR 119 HA -0.04 0.25 0.81 -0.75 4.39 4.65 1j6yA20 THR 119 HB -0.03 -0.14 0.15 -0.04 4.32 4.26 1j6yA20 THR 119 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 1j6yA20 ALA 120 H -0.03 0.08 0.08 -0.55 8.40 7.99 1j6yA20 ALA 120 HA -0.02 0.09 0.20 -0.75 4.34 3.86 1j6yA20 ALA 120 HB3 -0.02 -0.02 -0.19 -0.04 1.41 1.13