============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 2 1.000 -24.400 24.067 -5.533 -99.200 -91.000 TYR 10 0.840 -19.882 28.580 3.835 -99.200 -91.000 HIS 11 0.900 -21.473 37.524 1.568 -99.200 -91.000 TYR 17 0.840 -24.775 29.788 13.320 -99.200 -91.000 TYR 27 0.840 -32.920 21.970 8.782 -99.200 -91.000 PHE 32 1.000 -23.096 25.367 1.047 -99.200 -91.000 HIS 39 0.900 -24.976 20.702 -7.722 -99.200 -91.000 HIS 50 0.900 -15.943 28.863 7.545 -99.200 -91.000 TYR 58 0.840 -16.104 38.477 10.796 -99.200 -91.000 PHE 66 1.000 -8.405 34.709 7.611 -99.200 -91.000 HIS 67 0.900 -0.352 31.972 8.226 -99.200 -91.000 PHE 71 1.000 -1.914 21.003 10.232 -99.200 -91.000 TYR 79 0.840 -11.543 12.988 7.086 -99.200 -91.000 TYR 83 0.840 -15.515 11.368 2.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6yD1 ASP 2 HA 0.06 0.03 0.12 -0.75 4.63 4.09 2j6yD1 ASP 2 HB2 0.05 0.04 0.05 -0.04 2.71 2.81 2j6yD1 ASP 2 HB3 0.09 -0.19 0.12 -0.04 2.70 2.68 2j6yD1 PHE 3 H 0.15 0.16 0.10 -0.55 8.34 8.20 2j6yD1 PHE 3 HA -0.10 0.08 -0.29 -0.75 4.62 3.56 2j6yD1 PHE 3 HB2 -0.36 0.04 0.07 -0.04 3.15 2.86 2j6yD1 PHE 3 HB3 -0.57 0.02 0.12 -0.04 3.06 2.59 2j6yD1 PHE 3 HD2 -0.29 0.01 -0.12 -0.04 7.28 6.84 2j6yD1 PHE 3 HE2 -0.12 0.00 -0.10 -0.04 7.38 7.13 2j6yD1 PHE 3 HZ -0.29 0.00 -0.14 -0.04 7.32 6.85 2j6yD1 ARG 4 H 0.06 0.14 0.10 -0.55 8.46 8.21 2j6yD1 ARG 4 HA -0.13 0.06 0.51 -0.75 4.34 4.03 2j6yD1 ARG 4 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2j6yD1 ARG 4 HB3 0.00 0.03 0.03 -0.04 1.80 1.82 2j6yD1 ARG 4 HG2 0.06 -0.00 0.06 -0.04 1.67 1.75 2j6yD1 ARG 4 HG3 0.15 -0.00 0.07 -0.04 1.67 1.84 2j6yD1 ARG 4 HD2 0.08 0.01 0.04 -0.04 3.22 3.31 2j6yD1 ARG 4 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 2j6yD1 GLU 5 H -0.04 0.19 -0.39 -0.55 8.60 7.81 2j6yD1 GLU 5 HA -0.03 0.03 0.28 -0.75 4.29 3.81 2j6yD1 GLU 5 HB2 -0.02 0.38 0.06 -0.04 2.09 2.46 2j6yD1 GLU 5 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 2j6yD1 GLU 5 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 2j6yD1 GLU 5 HG3 0.00 -0.11 -0.03 -0.04 2.34 2.16 2j6yD1 VAL 6 H -0.15 0.39 -0.29 -0.55 8.24 7.64 2j6yD1 VAL 6 HA -0.06 0.22 1.10 -0.75 4.13 4.63 2j6yD1 VAL 6 HB -0.04 -0.12 0.14 -0.04 2.12 2.06 2j6yD1 VAL 6 HG13 -0.02 0.04 -0.11 -0.04 0.97 0.84 2j6yD1 VAL 6 HG23 -0.10 0.05 -0.13 -0.04 0.95 0.73 2j6yD1 ILE 7 H -0.22 0.37 -0.16 -0.55 8.25 7.69 2j6yD1 ILE 7 HA -0.26 0.04 0.27 -0.75 4.18 3.48 2j6yD1 ILE 7 HB -0.51 0.13 0.12 -0.04 1.89 1.59 2j6yD1 ILE 7 HG12 0.16 -0.05 -0.12 -0.04 1.49 1.44 2j6yD1 ILE 7 HG13 0.01 -0.02 0.03 -0.04 1.21 1.19 2j6yD1 ILE 7 HG23 -0.07 0.07 0.02 -0.04 0.93 0.91 2j6yD1 ILE 7 HD13 0.03 0.01 -0.06 -0.04 0.88 0.82 2j6yD1 GLU 8 H -0.04 0.21 -0.22 -0.55 8.60 8.00 2j6yD1 GLU 8 HA 0.06 0.08 0.52 -0.75 4.29 4.20 2j6yD1 GLU 8 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 2j6yD1 GLU 8 HB3 -0.01 0.04 0.02 -0.04 1.99 2.00 2j6yD1 GLU 8 HG2 0.03 -0.03 -0.20 -0.04 2.34 2.09 2j6yD1 GLU 8 HG3 0.04 0.00 0.03 -0.04 2.34 2.36 2j6yD1 GLN 9 H -0.02 0.17 -0.20 -0.55 8.47 7.88 2j6yD1 GLN 9 HA 0.01 0.06 0.50 -0.75 4.36 4.18 2j6yD1 GLN 9 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 2j6yD1 GLN 9 HB3 0.00 0.00 0.01 -0.04 2.02 1.99 2j6yD1 GLN 9 HG2 -0.03 0.03 0.03 -0.04 2.40 2.39 2j6yD1 GLN 9 HG3 -0.06 -0.01 0.03 -0.04 2.39 2.31 2j6yD1 GLN 9 HE21 -0.04 0.04 0.02 -0.04 6.97 6.96 2j6yD1 GLN 9 HE22 -0.05 0.00 -0.00 -0.04 7.69 7.59 2j6yD1 ARG 10 H 0.01 0.59 -0.15 -0.55 8.46 8.36 2j6yD1 ARG 10 HA 0.04 0.03 0.43 -0.75 4.34 4.08 2j6yD1 ARG 10 HB2 0.05 0.03 0.05 -0.04 1.90 1.98 2j6yD1 ARG 10 HB3 0.11 0.12 0.15 -0.04 1.80 2.14 2j6yD1 ARG 10 HG2 0.42 0.00 -0.04 -0.04 1.67 2.01 2j6yD1 ARG 10 HG3 0.12 -0.05 -0.19 -0.04 1.67 1.51 2j6yD1 ARG 10 HD2 0.08 -0.04 0.05 -0.04 3.22 3.27 2j6yD1 ARG 10 HD3 0.12 0.02 -0.01 -0.04 3.22 3.31 2j6yD1 TYR 11 H 0.10 0.52 -0.16 -0.55 8.29 8.19 2j6yD1 TYR 11 HA -0.45 -0.01 0.28 -0.75 4.56 3.63 2j6yD1 TYR 11 HB2 -0.16 0.10 0.13 -0.04 3.06 3.09 2j6yD1 TYR 11 HB3 -0.07 0.06 0.07 -0.04 2.98 3.00 2j6yD1 TYR 11 HD2 -0.71 0.02 -0.11 -0.04 7.15 6.32 2j6yD1 TYR 11 HE2 -0.10 0.01 -0.02 -0.04 6.85 6.69 2j6yD1 HIS 12 H 0.13 0.67 -0.11 -0.55 8.41 8.55 2j6yD1 HIS 12 HA -0.09 -0.01 0.48 -0.75 4.63 4.26 2j6yD1 HIS 12 HB2 -0.02 -0.00 0.11 -0.04 3.26 3.32 2j6yD1 HIS 12 HB3 -0.03 0.10 0.17 -0.04 3.20 3.40 2j6yD1 HIS 12 HD2 -0.06 0.01 0.01 -0.04 6.97 6.89 2j6yD1 HIS 12 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.59 2j6yD1 GLN 13 H 0.02 0.53 -0.21 -0.55 8.47 8.27 2j6yD1 GLN 13 HA -0.13 0.01 0.43 -0.75 4.36 3.91 2j6yD1 GLN 13 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 2j6yD1 GLN 13 HB3 -0.02 0.15 0.21 -0.04 2.02 2.33 2j6yD1 GLN 13 HG2 -0.03 -0.05 0.03 -0.04 2.40 2.31 2j6yD1 GLN 13 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 2j6yD1 GLN 13 HE21 -0.01 -0.03 -0.13 -0.04 6.97 6.76 2j6yD1 GLN 13 HE22 -0.03 -0.04 -0.17 -0.04 7.69 7.40 2j6yD1 LEU 14 H -0.19 0.55 -0.08 -0.55 8.37 8.10 2j6yD1 LEU 14 HA -0.10 0.00 0.28 -0.75 4.35 3.77 2j6yD1 LEU 14 HB2 -0.42 0.07 0.13 -0.04 1.64 1.37 2j6yD1 LEU 14 HB3 -0.23 -0.06 -0.05 -0.04 1.64 1.26 2j6yD1 LEU 14 HG -0.09 0.18 0.04 -0.04 1.64 1.74 2j6yD1 LEU 14 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.64 2j6yD1 LEU 14 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 2j6yD1 LEU 15 H -0.47 0.78 -0.02 -0.55 8.37 8.10 2j6yD1 LEU 15 HA -0.22 -0.01 0.44 -0.75 4.35 3.81 2j6yD1 LEU 15 HB2 -0.89 -0.01 0.10 -0.04 1.64 0.79 2j6yD1 LEU 15 HB3 -0.37 0.08 0.11 -0.04 1.64 1.43 2j6yD1 LEU 15 HG -0.07 -0.01 -0.17 -0.04 1.64 1.34 2j6yD1 LEU 15 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 2j6yD1 LEU 15 HD23 -0.19 0.00 -0.07 -0.04 0.89 0.60 2j6yD1 SER 16 H -0.28 0.55 -0.10 -0.55 8.46 8.08 2j6yD1 SER 16 HA -0.12 0.01 0.42 -0.75 4.49 4.04 2j6yD1 SER 16 HB2 -0.21 -0.05 0.07 -0.04 3.95 3.72 2j6yD1 SER 16 HB3 -0.39 0.02 0.13 -0.04 3.93 3.65 2j6yD1 ARG 17 H -0.12 0.56 -0.24 -0.55 8.46 8.11 2j6yD1 ARG 17 HA -0.05 0.02 0.49 -0.75 4.34 4.05 2j6yD1 ARG 17 HB2 -0.05 0.08 0.13 -0.04 1.90 2.02 2j6yD1 ARG 17 HB3 -0.03 0.10 0.17 -0.04 1.80 2.01 2j6yD1 ARG 17 HG2 0.01 -0.10 -0.20 -0.04 1.67 1.35 2j6yD1 ARG 17 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2j6yD1 ARG 17 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 2j6yD1 ARG 17 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 2j6yD1 TYR 18 H 0.06 0.60 -0.04 -0.55 8.29 8.35 2j6yD1 TYR 18 HA -0.03 -0.15 0.41 -0.75 4.56 4.05 2j6yD1 TYR 18 HB2 -0.05 0.05 0.02 -0.04 3.06 3.04 2j6yD1 TYR 18 HB3 -0.07 0.13 0.15 -0.04 2.98 3.15 2j6yD1 TYR 18 HD2 -0.00 -0.04 -0.14 -0.04 7.15 6.93 2j6yD1 TYR 18 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 2j6yD1 ILE 19 H 0.01 0.67 -0.06 -0.55 8.25 8.32 2j6yD1 ILE 19 HA -0.17 -0.01 0.31 -0.75 4.18 3.55 2j6yD1 ILE 19 HB 0.01 0.07 0.11 -0.04 1.89 2.03 2j6yD1 ILE 19 HG12 0.09 -0.05 0.01 -0.04 1.49 1.50 2j6yD1 ILE 19 HG13 0.11 0.05 0.06 -0.04 1.21 1.40 2j6yD1 ILE 19 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2j6yD1 ILE 19 HD13 0.13 -0.02 -0.08 -0.04 0.88 0.88 2j6yD1 ALA 20 H -0.08 0.41 -0.30 -0.55 8.40 7.88 2j6yD1 ALA 20 HA -0.06 0.03 0.42 -0.75 4.34 3.99 2j6yD1 ALA 20 HB3 -0.05 -0.01 0.11 -0.04 1.41 1.42 2j6yD1 GLU 21 H -0.12 0.47 -0.03 -0.55 8.60 8.37 2j6yD1 GLU 21 HA -0.06 0.14 0.66 -0.75 4.29 4.27 2j6yD1 GLU 21 HB2 -0.04 0.07 0.14 -0.04 2.09 2.22 2j6yD1 GLU 21 HB3 -0.03 -0.18 0.02 -0.04 1.99 1.77 2j6yD1 GLU 21 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.25 2j6yD1 GLU 21 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 2j6yD1 LEU 22 H -0.36 0.66 0.19 -0.55 8.37 8.32 2j6yD1 LEU 22 HA -0.76 0.03 0.33 -0.75 4.35 3.20 2j6yD1 LEU 22 HB2 -0.13 0.12 -0.07 -0.04 1.64 1.51 2j6yD1 LEU 22 HB3 -0.16 -0.10 0.16 -0.04 1.64 1.50 2j6yD1 LEU 22 HG -0.24 0.11 -0.37 -0.04 1.64 1.10 2j6yD1 LEU 22 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2j6yD1 LEU 22 HD23 -0.49 0.00 0.01 -0.04 0.89 0.38 2j6yD1 THR 23 H -0.00 -0.00 -0.24 -0.55 8.28 7.48 2j6yD1 THR 23 HA 0.03 0.24 0.66 -0.75 4.39 4.57 2j6yD1 THR 23 HB 0.03 -0.09 0.14 -0.04 4.32 4.37 2j6yD1 THR 23 HG23 -0.00 0.08 -0.02 -0.04 1.22 1.24 2j6yD1 LYS 24 H 0.06 0.23 0.18 -0.55 8.42 8.33 2j6yD1 LYS 24 HA 0.12 0.13 0.53 -0.75 4.32 4.35 2j6yD1 LYS 24 HB2 0.05 0.00 0.11 -0.04 1.87 1.99 2j6yD1 LYS 24 HB3 0.07 0.03 0.05 -0.04 1.79 1.90 2j6yD1 LYS 24 HG2 0.06 0.03 0.08 -0.04 1.46 1.58 2j6yD1 LYS 24 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 2j6yD1 LYS 24 HD2 0.08 -0.04 0.04 -0.04 1.69 1.72 2j6yD1 LYS 24 HD3 0.10 0.06 -0.06 -0.04 1.68 1.73 2j6yD1 LYS 24 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2j6yD1 LYS 24 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 2j6yD1 THR 25 H 0.06 0.09 -0.11 -0.55 8.28 7.77 2j6yD1 THR 25 HA 0.06 0.12 0.45 -0.75 4.39 4.26 2j6yD1 THR 25 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 2j6yD1 THR 25 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 2j6yD1 SER 26 H 0.10 0.05 -0.28 -0.55 8.46 7.79 2j6yD1 SER 26 HA 0.10 0.10 0.47 -0.75 4.49 4.41 2j6yD1 SER 26 HB2 0.13 0.04 -0.08 -0.04 3.95 4.00 2j6yD1 SER 26 HB3 0.07 0.00 0.01 -0.04 3.93 3.97 2j6yD1 LEU 27 H 0.20 0.44 -0.20 -0.55 8.37 8.26 2j6yD1 LEU 27 HA -0.25 0.05 0.47 -0.75 4.35 3.86 2j6yD1 LEU 27 HB2 0.08 0.08 0.07 -0.04 1.64 1.82 2j6yD1 LEU 27 HB3 0.07 0.09 0.13 -0.04 1.64 1.89 2j6yD1 LEU 27 HG -0.08 -0.03 -0.15 -0.04 1.64 1.35 2j6yD1 LEU 27 HD13 -0.50 -0.01 0.03 -0.04 0.93 0.41 2j6yD1 LEU 27 HD23 0.00 0.00 -0.03 -0.04 0.89 0.82 2j6yD1 TYR 28 H 0.19 0.46 -0.32 -0.55 8.29 8.07 2j6yD1 TYR 28 HA 0.01 -0.01 0.35 -0.75 4.56 4.16 2j6yD1 TYR 28 HB2 0.02 0.10 0.17 -0.04 3.06 3.31 2j6yD1 TYR 28 HB3 0.03 0.21 0.10 -0.04 2.98 3.27 2j6yD1 TYR 28 HD2 0.02 0.03 -0.08 -0.04 7.15 7.08 2j6yD1 TYR 28 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 2j6yD1 GLN 29 H 0.11 0.39 -0.46 -0.55 8.47 7.96 2j6yD1 GLN 29 HA 0.09 -0.00 0.40 -0.75 4.36 4.09 2j6yD1 GLN 29 HB2 0.03 0.13 0.04 -0.04 2.15 2.31 2j6yD1 GLN 29 HB3 0.06 -0.06 0.08 -0.04 2.02 2.06 2j6yD1 GLN 29 HG2 0.09 0.12 0.15 -0.04 2.40 2.73 2j6yD1 GLN 29 HG3 0.06 -0.03 0.04 -0.04 2.39 2.42 2j6yD1 GLN 29 HE21 0.17 -0.06 -0.04 -0.04 6.97 6.99 2j6yD1 GLN 29 HE22 0.15 0.42 0.03 -0.04 7.69 8.25 2j6yD1 ALA 30 H -0.04 0.55 -0.26 -0.55 8.40 8.10 2j6yD1 ALA 30 HA 0.10 0.01 0.53 -0.75 4.34 4.23 2j6yD1 ALA 30 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2j6yD1 GLN 31 H -0.19 0.48 -0.18 -0.55 8.47 8.04 2j6yD1 GLN 31 HA -0.07 0.05 0.52 -0.75 4.36 4.11 2j6yD1 GLN 31 HB2 -0.60 0.09 0.08 -0.04 2.15 1.68 2j6yD1 GLN 31 HB3 -0.21 -0.02 0.06 -0.04 2.02 1.80 2j6yD1 GLN 31 HG2 -0.14 -0.02 0.01 -0.04 2.40 2.22 2j6yD1 GLN 31 HG3 -0.24 0.02 0.09 -0.04 2.39 2.21 2j6yD1 GLN 31 HE21 0.11 -0.01 -0.00 -0.04 6.97 7.02 2j6yD1 GLN 31 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.58 2j6yD1 LYS 32 H -0.12 0.32 -0.08 -0.55 8.42 7.98 2j6yD1 LYS 32 HA -0.01 0.07 0.57 -0.75 4.32 4.19 2j6yD1 LYS 32 HB2 0.10 0.11 0.06 -0.04 1.87 2.10 2j6yD1 LYS 32 HB3 0.08 -0.02 0.05 -0.04 1.79 1.85 2j6yD1 LYS 32 HG2 -0.07 0.12 0.07 -0.04 1.46 1.54 2j6yD1 LYS 32 HG3 0.15 -0.01 0.01 -0.04 1.46 1.56 2j6yD1 LYS 32 HD2 0.07 -0.00 0.01 -0.04 1.69 1.73 2j6yD1 LYS 32 HD3 0.09 -0.00 -0.05 -0.04 1.68 1.68 2j6yD1 LYS 32 HE2 0.17 -0.00 -0.02 -0.04 2.99 3.10 2j6yD1 LYS 32 HE3 0.39 -0.00 -0.03 -0.04 2.99 3.30 2j6yD1 PHE 33 H 0.21 0.51 -0.16 -0.55 8.34 8.34 2j6yD1 PHE 33 HA 0.12 0.02 0.51 -0.75 4.62 4.52 2j6yD1 PHE 33 HB2 0.09 0.07 0.10 -0.04 3.15 3.37 2j6yD1 PHE 33 HB3 0.08 0.10 0.19 -0.04 3.06 3.40 2j6yD1 PHE 33 HD2 0.17 0.03 -0.04 -0.04 7.28 7.39 2j6yD1 PHE 33 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.36 2j6yD1 PHE 33 HZ 0.04 0.00 -0.03 -0.04 7.32 7.29 2j6yD1 SER 34 H 0.13 0.62 -0.05 -0.55 8.46 8.62 2j6yD1 SER 34 HA -0.13 -0.01 0.40 -0.75 4.49 4.00 2j6yD1 SER 34 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2j6yD1 SER 34 HB3 0.06 0.04 0.12 -0.04 3.93 4.11 2j6yD1 ARG 35 H -0.03 0.46 -0.35 -0.55 8.46 7.98 2j6yD1 ARG 35 HA -0.06 0.02 0.50 -0.75 4.34 4.05 2j6yD1 ARG 35 HB2 -0.03 0.18 0.19 -0.04 1.90 2.20 2j6yD1 ARG 35 HB3 -0.03 0.09 0.11 -0.04 1.80 1.93 2j6yD1 ARG 35 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.59 2j6yD1 ARG 35 HG3 -0.05 -0.03 0.03 -0.04 1.67 1.58 2j6yD1 ARG 35 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.16 2j6yD1 ARG 35 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19 2j6yD1 LYS 36 H -0.08 0.43 -0.20 -0.55 8.42 8.02 2j6yD1 LYS 36 HA -0.16 0.03 0.44 -0.75 4.32 3.87 2j6yD1 LYS 36 HB2 -0.07 0.10 0.15 -0.04 1.87 2.00 2j6yD1 LYS 36 HB3 -0.48 -0.07 0.03 -0.04 1.79 1.23 2j6yD1 LYS 36 HG2 -0.01 0.12 0.08 -0.04 1.46 1.61 2j6yD1 LYS 36 HG3 0.07 -0.03 0.02 -0.04 1.46 1.48 2j6yD1 LYS 36 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.54 2j6yD1 LYS 36 HD3 -0.06 -0.00 -0.04 -0.04 1.68 1.54 2j6yD1 LYS 36 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2j6yD1 LYS 36 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2j6yD1 THR 37 H -0.25 0.53 -0.07 -0.55 8.28 7.95 2j6yD1 THR 37 HA -0.01 0.03 0.33 -0.75 4.39 3.99 2j6yD1 THR 37 HB -0.05 -0.04 0.01 -0.04 4.32 4.20 2j6yD1 THR 37 HG23 -0.58 0.02 -0.04 -0.04 1.22 0.58 2j6yD1 ILE 38 H -0.09 0.64 -0.09 -0.55 8.25 8.15 2j6yD1 ILE 38 HA -0.03 0.02 0.48 -0.75 4.18 3.90 2j6yD1 ILE 38 HB -0.06 0.15 0.19 -0.04 1.89 2.13 2j6yD1 ILE 38 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.43 2j6yD1 ILE 38 HG13 -0.04 -0.01 0.08 -0.04 1.21 1.20 2j6yD1 ILE 38 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2j6yD1 ILE 38 HD13 -0.04 -0.02 -0.05 -0.04 0.88 0.74 2j6yD1 GLU 39 H -0.11 0.46 -0.24 -0.55 8.60 8.16 2j6yD1 GLU 39 HA -0.14 0.01 0.38 -0.75 4.29 3.78 2j6yD1 GLU 39 HB2 -0.19 0.09 0.17 -0.04 2.09 2.12 2j6yD1 GLU 39 HB3 -0.30 -0.07 0.07 -0.04 1.99 1.64 2j6yD1 GLU 39 HG2 -0.12 -0.06 0.06 -0.04 2.34 2.18 2j6yD1 GLU 39 HG3 -0.10 0.18 0.10 -0.04 2.34 2.47 2j6yD1 HIS 40 H -0.03 0.34 -0.50 -0.55 8.41 7.68 2j6yD1 HIS 40 HA -0.08 0.17 0.95 -0.75 4.63 4.93 2j6yD1 HIS 40 HB2 -0.09 0.05 0.10 -0.04 3.26 3.28 2j6yD1 HIS 40 HB3 0.05 -0.10 0.18 -0.04 3.20 3.29 2j6yD1 HIS 40 HD2 0.02 -0.06 0.05 -0.04 6.97 6.94 2j6yD1 HIS 40 HE1 -0.50 -0.03 -0.03 -0.04 7.75 7.15 2j6yD1 GLN 41 H -0.02 0.53 -0.23 -0.55 8.47 8.20 2j6yD1 GLN 41 HA 0.01 0.06 0.29 -0.75 4.36 3.97 2j6yD1 GLN 41 HB2 0.03 0.06 -0.09 -0.04 2.15 2.11 2j6yD1 GLN 41 HB3 0.02 -0.05 0.15 -0.04 2.02 2.10 2j6yD1 GLN 41 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.28 2j6yD1 GLN 41 HG3 -0.02 0.06 0.01 -0.04 2.39 2.40 2j6yD1 GLN 41 HE21 -0.13 0.23 0.03 -0.04 6.97 7.06 2j6yD1 GLN 41 HE22 -0.07 0.00 -0.03 -0.04 7.69 7.55 2j6yD1 ILE 42 H 0.05 0.44 -0.17 -0.55 8.25 8.02 2j6yD1 ILE 42 HA 0.06 0.11 0.53 -0.75 4.18 4.13 2j6yD1 ILE 42 HB 0.04 -0.08 0.01 -0.04 1.89 1.82 2j6yD1 ILE 42 HG12 0.16 0.13 -0.09 -0.04 1.49 1.65 2j6yD1 ILE 42 HG13 0.20 -0.11 -0.02 -0.04 1.21 1.25 2j6yD1 ILE 42 HG23 0.04 0.00 -0.11 -0.04 0.93 0.82 2j6yD1 ILE 42 HD13 0.13 -0.00 -0.05 -0.04 0.88 0.92 2j6yD1 PRO 43 HA 0.08 0.23 0.47 -0.51 4.44 4.71 2j6yD1 PRO 43 HB2 0.03 -0.13 0.09 -0.04 2.28 2.22 2j6yD1 PRO 43 HB3 0.05 0.16 0.11 -0.04 2.02 2.29 2j6yD1 PRO 43 HG2 0.02 -0.24 0.08 -0.04 2.03 1.85 2j6yD1 PRO 43 HG3 0.03 0.11 0.09 -0.04 2.03 2.22 2j6yD1 PRO 43 HD2 0.04 0.00 0.24 -0.04 3.68 3.92 2j6yD1 PRO 43 HD3 0.04 0.39 0.29 -0.04 3.65 4.33 2j6yD1 PRO 44 HA 0.03 0.09 0.35 -0.51 4.44 4.40 2j6yD1 PRO 44 HB2 -0.03 0.02 0.02 -0.04 2.28 2.24 2j6yD1 PRO 44 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 2j6yD1 PRO 44 HG2 -0.03 0.02 0.13 -0.04 2.03 2.10 2j6yD1 PRO 44 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 2j6yD1 PRO 44 HD2 0.06 0.06 0.23 -0.04 3.68 3.98 2j6yD1 PRO 44 HD3 0.19 0.23 0.16 -0.04 3.65 4.20 2j6yD1 GLU 45 H -0.00 0.18 -0.21 -0.55 8.60 8.03 2j6yD1 GLU 45 HA -0.02 0.05 0.37 -0.75 4.29 3.94 2j6yD1 GLU 45 HB2 -0.01 0.03 -0.02 -0.04 2.09 2.05 2j6yD1 GLU 45 HB3 -0.01 0.01 -0.26 -0.04 1.99 1.69 2j6yD1 GLU 45 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2j6yD1 GLU 45 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.34 2j6yD1 GLU 46 H 0.01 0.28 -0.31 -0.55 8.60 8.04 2j6yD1 GLU 46 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2j6yD1 GLU 46 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 2j6yD1 GLU 46 HB3 0.02 0.20 0.05 -0.04 1.99 2.22 2j6yD1 GLU 46 HG2 0.02 -0.01 -0.24 -0.04 2.34 2.07 2j6yD1 GLU 46 HG3 0.01 -0.05 0.03 -0.04 2.34 2.29 2j6yD1 ILE 47 H 0.01 0.36 -0.26 -0.55 8.25 7.82 2j6yD1 ILE 47 HA -0.03 0.02 0.44 -0.75 4.18 3.85 2j6yD1 ILE 47 HB 0.00 0.18 0.11 -0.04 1.89 2.14 2j6yD1 ILE 47 HG12 0.02 0.15 -0.07 -0.04 1.49 1.55 2j6yD1 ILE 47 HG13 0.04 -0.01 -0.05 -0.04 1.21 1.16 2j6yD1 ILE 47 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2j6yD1 ILE 47 HD13 0.07 -0.02 -0.08 -0.04 0.88 0.82 2j6yD1 ILE 48 H -0.01 0.44 -0.16 -0.55 8.25 7.97 2j6yD1 ILE 48 HA -0.00 0.02 0.54 -0.75 4.18 3.99 2j6yD1 ILE 48 HB -0.01 0.08 0.10 -0.04 1.89 2.02 2j6yD1 ILE 48 HG12 -0.06 -0.03 -0.03 -0.04 1.49 1.34 2j6yD1 ILE 48 HG13 -0.03 0.19 0.04 -0.04 1.21 1.37 2j6yD1 ILE 48 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.81 2j6yD1 ILE 48 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.68 2j6yD1 SER 49 H 0.01 0.63 -0.02 -0.55 8.46 8.53 2j6yD1 SER 49 HA 0.05 0.02 0.51 -0.75 4.49 4.31 2j6yD1 SER 49 HB2 0.01 0.12 0.16 -0.04 3.95 4.21 2j6yD1 SER 49 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 2j6yD1 ILE 50 H -0.02 0.59 -0.21 -0.55 8.25 8.07 2j6yD1 ILE 50 HA 0.00 -0.00 0.44 -0.75 4.18 3.87 2j6yD1 ILE 50 HB -0.17 0.15 0.20 -0.04 1.89 2.04 2j6yD1 ILE 50 HG12 -0.01 -0.08 0.00 -0.04 1.49 1.37 2j6yD1 ILE 50 HG13 -0.01 0.15 0.07 -0.04 1.21 1.38 2j6yD1 ILE 50 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2j6yD1 ILE 50 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 2j6yD1 HIS 51 H -0.01 0.61 -0.08 -0.55 8.41 8.38 2j6yD1 HIS 51 HA 0.18 -0.02 0.33 -0.75 4.63 4.37 2j6yD1 HIS 51 HB2 -0.06 0.05 0.14 -0.04 3.26 3.35 2j6yD1 HIS 51 HB3 0.03 0.15 0.13 -0.04 3.20 3.46 2j6yD1 HIS 51 HD2 0.08 0.01 -0.19 -0.04 6.97 6.82 2j6yD1 HIS 51 HE1 0.13 0.00 -0.02 -0.04 7.75 7.82 2j6yD1 ARG 52 H 0.15 0.53 -0.31 -0.55 8.46 8.28 2j6yD1 ARG 52 HA 0.27 -0.01 0.32 -0.75 4.34 4.17 2j6yD1 ARG 52 HB2 0.15 0.08 0.12 -0.04 1.90 2.21 2j6yD1 ARG 52 HB3 0.12 0.14 0.13 -0.04 1.80 2.15 2j6yD1 ARG 52 HG2 0.36 -0.03 -0.05 -0.04 1.67 1.90 2j6yD1 ARG 52 HG3 0.25 -0.05 0.01 -0.04 1.67 1.83 2j6yD1 ARG 52 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.24 2j6yD1 ARG 52 HD3 0.09 0.02 -0.08 -0.04 3.22 3.21 2j6yD1 LYS 53 H 0.09 0.46 -0.19 -0.55 8.42 8.22 2j6yD1 LYS 53 HA 0.02 0.02 0.38 -0.75 4.32 3.99 2j6yD1 LYS 53 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 2j6yD1 LYS 53 HB3 0.04 0.08 0.19 -0.04 1.79 2.05 2j6yD1 LYS 53 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 2j6yD1 LYS 53 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 2j6yD1 LYS 53 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 2j6yD1 LYS 53 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 2j6yD1 LYS 53 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 2j6yD1 LYS 53 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2j6yD1 VAL 54 H 0.08 0.71 -0.02 -0.55 8.24 8.46 2j6yD1 VAL 54 HA 0.07 0.00 0.36 -0.75 4.13 3.81 2j6yD1 VAL 54 HB 0.15 0.09 0.07 -0.04 2.12 2.39 2j6yD1 VAL 54 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2j6yD1 VAL 54 HG23 0.16 -0.00 0.01 -0.04 0.95 1.08 2j6yD1 LEU 55 H 0.07 0.71 -0.17 -0.55 8.37 8.43 2j6yD1 LEU 55 HA 0.14 -0.00 0.44 -0.75 4.35 4.17 2j6yD1 LEU 55 HB2 -0.05 0.05 0.09 -0.04 1.64 1.69 2j6yD1 LEU 55 HB3 0.29 0.07 0.04 -0.04 1.64 2.00 2j6yD1 LEU 55 HG 0.27 0.00 -0.05 -0.04 1.64 1.82 2j6yD1 LEU 55 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2j6yD1 LEU 55 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.70 2j6yD1 LYS 56 H 0.19 0.43 -0.31 -0.55 8.42 8.19 2j6yD1 LYS 56 HA -0.01 0.06 0.31 -0.75 4.32 3.92 2j6yD1 LYS 56 HB2 -0.40 0.04 0.11 -0.04 1.87 1.58 2j6yD1 LYS 56 HB3 -0.10 0.11 0.17 -0.04 1.79 1.92 2j6yD1 LYS 56 HG2 -0.29 -0.06 -0.02 -0.04 1.46 1.05 2j6yD1 LYS 56 HG3 -0.23 0.00 -0.13 -0.04 1.46 1.06 2j6yD1 LYS 56 HD2 -1.81 0.00 0.01 -0.04 1.69 -0.15 2j6yD1 LYS 56 HD3 -0.78 -0.08 -0.00 -0.04 1.68 0.79 2j6yD1 LYS 56 HE2 -0.24 -0.06 0.03 -0.04 2.99 2.68 2j6yD1 LYS 56 HE3 -0.25 0.01 0.09 -0.04 2.99 2.81 2j6yD1 GLU 57 H 0.02 0.44 -0.17 -0.55 8.60 8.35 2j6yD1 GLU 57 HA -0.03 0.04 0.59 -0.75 4.29 4.13 2j6yD1 GLU 57 HB2 0.02 0.06 0.16 -0.04 2.09 2.28 2j6yD1 GLU 57 HB3 -0.03 -0.06 0.03 -0.04 1.99 1.90 2j6yD1 GLU 57 HG2 -0.04 -0.04 0.01 -0.04 2.34 2.23 2j6yD1 GLU 57 HG3 -0.03 0.04 0.01 -0.04 2.34 2.31 2j6yD1 LEU 58 H 0.01 0.58 -0.05 -0.55 8.37 8.36 2j6yD1 LEU 58 HA -0.19 0.03 0.60 -0.75 4.35 4.03 2j6yD1 LEU 58 HB2 -0.12 0.07 0.12 -0.04 1.64 1.67 2j6yD1 LEU 58 HB3 -0.85 -0.06 0.02 -0.04 1.64 0.70 2j6yD1 LEU 58 HG -0.02 0.09 0.05 -0.04 1.64 1.72 2j6yD1 LEU 58 HD13 -0.08 -0.03 -0.06 -0.04 0.93 0.72 2j6yD1 LEU 58 HD23 -0.18 -0.01 0.03 -0.04 0.89 0.69 2j6yD1 TYR 59 H 0.10 0.40 -0.47 -0.55 8.29 7.78 2j6yD1 TYR 59 HA 0.04 0.11 0.79 -0.75 4.56 4.74 2j6yD1 TYR 59 HB2 0.12 0.07 0.16 -0.04 3.06 3.37 2j6yD1 TYR 59 HB3 0.07 -0.14 0.12 -0.04 2.98 2.99 2j6yD1 TYR 59 HD2 0.04 0.04 -0.00 -0.04 7.15 7.19 2j6yD1 TYR 59 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 2j6yD1 PRO 60 HA -0.01 0.18 0.45 -0.51 4.44 4.55 2j6yD1 PRO 60 HB2 -0.01 -0.05 0.05 -0.04 2.28 2.22 2j6yD1 PRO 60 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 2j6yD1 PRO 60 HG2 0.02 -0.07 0.03 -0.04 2.03 1.98 2j6yD1 PRO 60 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2j6yD1 PRO 60 HD2 0.02 0.07 0.06 -0.04 3.68 3.78 2j6yD1 PRO 60 HD3 -0.02 0.36 -0.21 -0.04 3.65 3.75 2j6yD1 SER 61 H 0.10 0.03 -0.41 -0.55 8.46 7.64 2j6yD1 SER 61 HA 0.05 0.22 0.85 -0.75 4.49 4.85 2j6yD1 SER 61 HB2 0.05 -0.03 0.08 -0.04 3.95 4.01 2j6yD1 SER 61 HB3 0.05 -0.02 0.00 -0.04 3.93 3.92 2j6yD1 LEU 62 H 0.19 0.33 -0.18 -0.55 8.37 8.17 2j6yD1 LEU 62 HA 0.07 -0.01 0.43 -0.75 4.35 4.08 2j6yD1 LEU 62 HB2 0.38 0.23 0.09 -0.04 1.64 2.30 2j6yD1 LEU 62 HB3 0.11 -0.02 -0.05 -0.04 1.64 1.64 2j6yD1 LEU 62 HG 0.07 -0.02 0.08 -0.04 1.64 1.73 2j6yD1 LEU 62 HD13 -0.07 0.00 -0.02 -0.04 0.93 0.81 2j6yD1 LEU 62 HD23 -0.09 -0.02 0.05 -0.04 0.89 0.79 2j6yD1 PRO 63 HA 0.07 0.11 0.56 -0.51 4.44 4.66 2j6yD1 PRO 63 HB2 0.02 -0.15 0.07 -0.04 2.28 2.18 2j6yD1 PRO 63 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 2j6yD1 PRO 63 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 2j6yD1 PRO 63 HG3 0.02 0.10 0.13 -0.04 2.03 2.24 2j6yD1 PRO 63 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 2j6yD1 PRO 63 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 2j6yD1 GLU 64 H 0.08 0.18 0.21 -0.55 8.60 8.52 2j6yD1 GLU 64 HA 0.22 0.18 0.40 -0.75 4.29 4.33 2j6yD1 GLU 64 HB2 0.03 0.12 0.16 -0.04 2.09 2.36 2j6yD1 GLU 64 HB3 0.06 -0.02 0.12 -0.04 1.99 2.10 2j6yD1 GLU 64 HG2 -0.03 0.04 0.02 -0.04 2.34 2.32 2j6yD1 GLU 64 HG3 -0.63 -0.10 -0.05 -0.04 2.34 1.52 2j6yD1 ASP 65 H 0.07 0.11 -0.21 -0.55 8.40 7.83 2j6yD1 ASP 65 HA 0.23 0.03 0.37 -0.75 4.63 4.50 2j6yD1 ASP 65 HB2 0.05 0.01 0.02 -0.04 2.71 2.75 2j6yD1 ASP 65 HB3 0.05 0.05 -0.04 -0.04 2.70 2.72 2j6yD1 VAL 66 H -0.05 0.35 -0.32 -0.55 8.24 7.67 2j6yD1 VAL 66 HA -0.14 0.03 0.51 -0.75 4.13 3.78 2j6yD1 VAL 66 HB -0.58 0.19 0.01 -0.04 2.12 1.70 2j6yD1 VAL 66 HG13 -0.48 -0.01 -0.14 -0.04 0.97 0.31 2j6yD1 VAL 66 HG23 -0.14 -0.01 0.03 -0.04 0.95 0.79 2j6yD1 PHE 67 H -0.06 0.34 -0.21 -0.55 8.34 7.86 2j6yD1 PHE 67 HA 0.01 0.03 0.63 -0.75 4.62 4.54 2j6yD1 PHE 67 HB2 -0.15 0.09 0.13 -0.04 3.15 3.18 2j6yD1 PHE 67 HB3 -0.04 -0.04 0.05 -0.04 3.06 2.99 2j6yD1 PHE 67 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.19 2j6yD1 PHE 67 HE2 0.03 0.09 -0.16 -0.04 7.38 7.30 2j6yD1 PHE 67 HZ 0.07 0.14 -0.22 -0.04 7.32 7.26 2j6yD1 HIS 68 H -0.12 0.45 0.05 -0.55 8.41 8.25 2j6yD1 HIS 68 HA 0.10 0.04 0.58 -0.75 4.63 4.60 2j6yD1 HIS 68 HB2 0.05 0.06 0.12 -0.04 3.26 3.45 2j6yD1 HIS 68 HB3 0.06 -0.02 0.02 -0.04 3.20 3.22 2j6yD1 HIS 68 HD2 0.05 -0.09 -0.15 -0.04 6.97 6.74 2j6yD1 HIS 68 HE1 0.05 0.02 -0.03 -0.04 7.75 7.75 2j6yD1 SER 69 H 0.08 0.57 -0.29 -0.55 8.46 8.27 2j6yD1 SER 69 HA 0.09 -0.00 0.41 -0.75 4.49 4.23 2j6yD1 SER 69 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 2j6yD1 SER 69 HB3 0.01 0.07 0.14 -0.04 3.93 4.11 2j6yD1 LEU 70 H 0.03 0.50 -0.10 -0.55 8.37 8.25 2j6yD1 LEU 70 HA 0.05 -0.01 0.48 -0.75 4.35 4.12 2j6yD1 LEU 70 HB2 0.10 0.11 0.15 -0.04 1.64 1.96 2j6yD1 LEU 70 HB3 0.10 -0.04 0.03 -0.04 1.64 1.68 2j6yD1 LEU 70 HG -0.05 0.18 0.09 -0.04 1.64 1.82 2j6yD1 LEU 70 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.88 2j6yD1 LEU 70 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 2j6yD1 ASP 71 H 0.14 0.52 -0.29 -0.55 8.40 8.21 2j6yD1 ASP 71 HA 0.09 0.01 0.59 -0.75 4.63 4.56 2j6yD1 ASP 71 HB2 0.18 0.16 0.19 -0.04 2.71 3.21 2j6yD1 ASP 71 HB3 0.12 -0.06 0.03 -0.04 2.70 2.74 2j6yD1 PHE 72 H 0.24 0.50 -0.10 -0.55 8.34 8.43 2j6yD1 PHE 72 HA 0.03 0.01 0.51 -0.75 4.62 4.41 2j6yD1 PHE 72 HB2 0.03 0.03 0.13 -0.04 3.15 3.30 2j6yD1 PHE 72 HB3 0.02 0.13 0.13 -0.04 3.06 3.31 2j6yD1 PHE 72 HD2 0.01 0.01 -0.07 -0.04 7.28 7.20 2j6yD1 PHE 72 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.33 2j6yD1 PHE 72 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2j6yD1 LEU 73 H 0.14 0.48 -0.18 -0.55 8.37 8.27 2j6yD1 LEU 73 HA 0.04 0.00 0.36 -0.75 4.35 4.00 2j6yD1 LEU 73 HB2 0.08 0.04 0.08 -0.04 1.64 1.79 2j6yD1 LEU 73 HB3 0.04 0.09 0.19 -0.04 1.64 1.92 2j6yD1 LEU 73 HG -0.02 -0.04 -0.16 -0.04 1.64 1.37 2j6yD1 LEU 73 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 2j6yD1 LEU 73 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2j6yD1 ILE 74 H 0.02 0.62 -0.12 -0.55 8.25 8.22 2j6yD1 ILE 74 HA -0.02 -0.06 0.40 -0.75 4.18 3.76 2j6yD1 ILE 74 HB 0.02 0.18 0.18 -0.04 1.89 2.22 2j6yD1 ILE 74 HG12 0.02 -0.10 -0.08 -0.04 1.49 1.29 2j6yD1 ILE 74 HG13 0.03 0.13 0.03 -0.04 1.21 1.36 2j6yD1 ILE 74 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.71 2j6yD1 ILE 74 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 2j6yD1 GLU 75 H -0.07 0.53 -0.19 -0.55 8.60 8.32 2j6yD1 GLU 75 HA -0.08 -0.02 0.50 -0.75 4.29 3.93 2j6yD1 GLU 75 HB2 -0.12 0.12 0.18 -0.04 2.09 2.23 2j6yD1 GLU 75 HB3 -0.38 0.11 0.13 -0.04 1.99 1.81 2j6yD1 GLU 75 HG2 -0.16 -0.01 0.01 -0.04 2.34 2.14 2j6yD1 GLU 75 HG3 -0.13 -0.04 0.01 -0.04 2.34 2.14 2j6yD1 VAL 76 H -0.22 0.53 -0.08 -0.55 8.24 7.91 2j6yD1 VAL 76 HA -0.10 0.01 0.53 -0.75 4.13 3.82 2j6yD1 VAL 76 HB -0.05 0.13 0.16 -0.04 2.12 2.33 2j6yD1 VAL 76 HG13 0.08 -0.03 -0.06 -0.04 0.97 0.92 2j6yD1 VAL 76 HG23 -0.21 0.07 0.06 -0.04 0.95 0.82 2j6yD1 MET 77 H -0.04 0.59 -0.08 -0.55 8.47 8.40 2j6yD1 MET 77 HA 0.06 -0.01 0.40 -0.75 4.52 4.22 2j6yD1 MET 77 HB2 -0.06 0.16 0.09 -0.04 2.15 2.30 2j6yD1 MET 77 HB3 -0.03 0.01 0.03 -0.04 2.03 2.00 2j6yD1 MET 77 HG2 -0.07 0.06 -0.20 -0.04 2.63 2.38 2j6yD1 MET 77 HG3 -0.05 -0.20 -0.07 -0.04 2.56 2.19 2j6yD1 MET 77 HE3 -0.23 0.01 -0.05 -0.04 2.10 1.79 2j6yD1 ILE 78 H -0.03 0.58 -0.25 -0.55 8.25 8.00 2j6yD1 ILE 78 HA -0.02 -0.07 0.48 -0.75 4.18 3.81 2j6yD1 ILE 78 HB -0.04 0.24 0.16 -0.04 1.89 2.21 2j6yD1 ILE 78 HG12 -0.02 -0.10 0.04 -0.04 1.49 1.37 2j6yD1 ILE 78 HG13 -0.03 0.29 0.08 -0.04 1.21 1.51 2j6yD1 ILE 78 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2j6yD1 ILE 78 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.81 2j6yD1 GLY 79 H -0.03 0.42 -0.18 -0.55 8.43 8.10 2j6yD1 GLY 79 HA2 -0.08 0.01 0.35 -0.51 4.01 3.77 2j6yD1 GLY 79 HA3 -0.09 0.13 0.31 -0.51 4.01 3.84 2j6yD1 TYR 80 H 0.11 0.24 -0.24 -0.55 8.29 7.85 2j6yD1 TYR 80 HA -0.39 0.07 0.48 -0.75 4.56 3.97 2j6yD1 TYR 80 HB2 -0.24 0.07 0.20 -0.04 3.06 3.05 2j6yD1 TYR 80 HB3 -0.64 -0.01 0.04 -0.04 2.98 2.33 2j6yD1 TYR 80 HD2 -0.13 0.05 0.01 -0.04 7.15 7.04 2j6yD1 TYR 80 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.77 2j6yD1 GLY 81 H -0.08 0.46 0.04 -0.55 8.43 8.30 2j6yD1 GLY 81 HA2 -0.04 0.02 0.37 -0.51 4.01 3.84 2j6yD1 GLY 81 HA3 -0.03 -0.01 0.38 -0.51 4.01 3.84 2j6yD1 MET 82 H -0.08 0.44 -0.21 -0.55 8.47 8.08 2j6yD1 MET 82 HA -0.01 0.03 0.31 -0.75 4.52 4.10 2j6yD1 MET 82 HB2 -0.05 0.04 0.10 -0.04 2.15 2.19 2j6yD1 MET 82 HB3 -0.03 -0.01 0.03 -0.04 2.03 1.98 2j6yD1 MET 82 HG2 -0.03 0.16 0.04 -0.04 2.63 2.76 2j6yD1 MET 82 HG3 -0.02 -0.03 -0.01 -0.04 2.56 2.45 2j6yD1 MET 82 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2j6yD1 ALA 83 H -0.11 0.50 -0.02 -0.55 8.40 8.22 2j6yD1 ALA 83 HA -0.02 0.03 0.64 -0.75 4.34 4.24 2j6yD1 ALA 83 HB3 -0.11 0.00 0.12 -0.04 1.41 1.38 2j6yD1 TYR 84 H 0.02 0.44 -0.27 -0.55 8.29 7.92 2j6yD1 TYR 84 HA 0.00 0.02 0.58 -0.75 4.56 4.41 2j6yD1 TYR 84 HB2 0.02 0.13 0.16 -0.04 3.06 3.33 2j6yD1 TYR 84 HB3 0.01 -0.06 0.02 -0.04 2.98 2.91 2j6yD1 TYR 84 HD2 0.03 -0.01 -0.08 -0.04 7.15 7.05 2j6yD1 TYR 84 HE2 0.07 -0.04 -0.02 -0.04 6.85 6.82 2j6yD1 GLN 85 H 0.09 0.31 -0.29 -0.55 8.47 8.04 2j6yD1 GLN 85 HA 0.05 0.11 0.53 -0.75 4.36 4.29 2j6yD1 GLN 85 HB2 0.03 -0.02 0.11 -0.04 2.15 2.22 2j6yD1 GLN 85 HB3 0.04 -0.05 0.05 -0.04 2.02 2.02 2j6yD1 GLN 85 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 2j6yD1 GLN 85 HG3 0.04 0.13 0.32 -0.04 2.39 2.84 2j6yD1 GLN 85 HE21 0.03 -0.06 -0.00 -0.04 6.97 6.89 2j6yD1 GLN 85 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71