============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 13.179 52.498 32.667 -99.200 -91.000 HIS 8 0.900 18.812 55.659 38.854 -99.200 -91.000 TYR 14 0.840 7.316 47.309 40.304 -99.200 -91.000 TYR 24 0.840 -1.697 53.627 35.897 -99.200 -91.000 PHE 29 1.000 10.014 56.293 30.836 -99.200 -91.000 HIS 36 0.900 8.852 63.915 24.246 -99.200 -91.000 HIS 47 0.900 14.864 47.304 32.698 -99.200 -91.000 TYR 55 0.840 19.534 46.033 41.361 -99.200 -91.000 PHE 63 1.000 23.911 43.904 33.185 -99.200 -91.000 HIS 64 0.900 27.060 38.901 27.170 -99.200 -91.000 PHE 68 1.000 18.132 36.579 20.723 -99.200 -91.000 TYR 76 0.840 7.460 43.202 18.130 -99.200 -91.000 TYR 80 0.840 2.325 51.247 15.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6yB1 GLU 5 HA 0.01 0.09 0.18 -0.75 4.29 3.82 2j6yB1 GLU 5 HB2 -0.00 -0.26 0.21 -0.04 2.09 2.00 2j6yB1 GLU 5 HB3 0.00 0.11 0.09 -0.04 1.99 2.14 2j6yB1 GLU 5 HG2 -0.01 0.11 0.06 -0.04 2.34 2.47 2j6yB1 GLU 5 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.35 2j6yB1 VAL 6 H -0.00 0.17 0.11 -0.55 8.24 7.96 2j6yB1 VAL 6 HA 0.02 0.11 0.75 -0.75 4.13 4.26 2j6yB1 VAL 6 HB 0.01 0.02 -0.01 -0.04 2.12 2.10 2j6yB1 VAL 6 HG13 0.00 0.02 0.07 -0.04 0.97 1.02 2j6yB1 VAL 6 HG23 -0.03 0.01 0.09 -0.04 0.95 0.98 2j6yB1 ILE 7 H 0.01 0.15 -0.07 -0.55 8.25 7.79 2j6yB1 ILE 7 HA 0.15 0.05 0.37 -0.75 4.18 4.00 2j6yB1 ILE 7 HB -0.04 0.01 0.08 -0.04 1.89 1.90 2j6yB1 ILE 7 HG12 -0.02 0.05 -0.04 -0.04 1.49 1.44 2j6yB1 ILE 7 HG13 0.27 -0.00 -0.20 -0.04 1.21 1.23 2j6yB1 ILE 7 HG23 0.03 0.04 0.03 -0.04 0.93 0.99 2j6yB1 ILE 7 HD13 -0.15 -0.01 0.03 -0.04 0.88 0.70 2j6yB1 GLU 8 H 0.08 0.44 -0.11 -0.55 8.60 8.46 2j6yB1 GLU 8 HA 0.16 0.00 0.48 -0.75 4.29 4.17 2j6yB1 GLU 8 HB2 0.05 0.14 0.10 -0.04 2.09 2.34 2j6yB1 GLU 8 HB3 0.08 -0.01 -0.02 -0.04 1.99 1.99 2j6yB1 GLU 8 HG2 0.06 -0.07 0.05 -0.04 2.34 2.35 2j6yB1 GLU 8 HG3 0.05 0.14 0.07 -0.04 2.34 2.56 2j6yB1 GLN 9 H 0.06 0.48 -0.25 -0.55 8.47 8.21 2j6yB1 GLN 9 HA 0.01 0.03 0.45 -0.75 4.36 4.10 2j6yB1 GLN 9 HB2 0.03 0.09 0.20 -0.04 2.15 2.42 2j6yB1 GLN 9 HB3 0.00 -0.03 -0.01 -0.04 2.02 1.94 2j6yB1 GLN 9 HG2 -0.00 0.15 0.08 -0.04 2.40 2.58 2j6yB1 GLN 9 HG3 -0.03 -0.03 0.03 -0.04 2.39 2.33 2j6yB1 GLN 9 HE21 -0.06 0.01 -0.05 -0.04 6.97 6.82 2j6yB1 GLN 9 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.65 2j6yB1 ARG 10 H 0.11 0.69 -0.08 -0.55 8.46 8.62 2j6yB1 ARG 10 HA 0.07 -0.01 0.48 -0.75 4.34 4.13 2j6yB1 ARG 10 HB2 0.13 0.04 0.12 -0.04 1.90 2.15 2j6yB1 ARG 10 HB3 0.31 0.10 0.17 -0.04 1.80 2.34 2j6yB1 ARG 10 HG2 0.25 -0.01 -0.01 -0.04 1.67 1.86 2j6yB1 ARG 10 HG3 0.25 -0.03 -0.16 -0.04 1.67 1.69 2j6yB1 ARG 10 HD2 0.07 -0.07 0.07 -0.04 3.22 3.25 2j6yB1 ARG 10 HD3 0.08 0.02 0.03 -0.04 3.22 3.31 2j6yB1 TYR 11 H 0.24 0.79 -0.04 -0.55 8.29 8.72 2j6yB1 TYR 11 HA -0.51 -0.05 0.43 -0.75 4.56 3.68 2j6yB1 TYR 11 HB2 -0.11 0.04 0.08 -0.04 3.06 3.04 2j6yB1 TYR 11 HB3 -0.03 0.09 0.11 -0.04 2.98 3.12 2j6yB1 TYR 11 HD2 -0.78 0.02 -0.10 -0.04 7.15 6.26 2j6yB1 TYR 11 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.67 2j6yB1 HIS 12 H 0.18 0.71 -0.14 -0.55 8.41 8.62 2j6yB1 HIS 12 HA -0.09 -0.03 0.36 -0.75 4.63 4.12 2j6yB1 HIS 12 HB2 0.02 0.01 0.12 -0.04 3.26 3.37 2j6yB1 HIS 12 HB3 -0.00 0.16 0.19 -0.04 3.20 3.50 2j6yB1 HIS 12 HD2 -0.02 -0.01 0.01 -0.04 6.97 6.91 2j6yB1 HIS 12 HE1 -0.06 -0.00 -0.04 -0.04 7.75 7.61 2j6yB1 GLN 13 H 0.06 0.47 -0.25 -0.55 8.47 8.21 2j6yB1 GLN 13 HA 0.08 0.01 0.42 -0.75 4.36 4.13 2j6yB1 GLN 13 HB2 0.04 0.01 0.11 -0.04 2.15 2.27 2j6yB1 GLN 13 HB3 0.02 0.13 0.24 -0.04 2.02 2.38 2j6yB1 GLN 13 HG2 0.01 -0.03 -0.17 -0.04 2.40 2.17 2j6yB1 GLN 13 HG3 0.02 -0.04 0.02 -0.04 2.39 2.35 2j6yB1 GLN 13 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2j6yB1 GLN 13 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2j6yB1 LEU 14 H -0.12 0.69 0.02 -0.55 8.37 8.40 2j6yB1 LEU 14 HA -0.06 -0.01 0.35 -0.75 4.35 3.87 2j6yB1 LEU 14 HB2 -0.36 0.09 0.15 -0.04 1.64 1.48 2j6yB1 LEU 14 HB3 -0.17 -0.07 -0.02 -0.04 1.64 1.34 2j6yB1 LEU 14 HG -0.05 0.16 0.03 -0.04 1.64 1.74 2j6yB1 LEU 14 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 2j6yB1 LEU 14 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.81 2j6yB1 LEU 15 H -0.39 0.74 -0.05 -0.55 8.37 8.12 2j6yB1 LEU 15 HA -0.15 -0.02 0.42 -0.75 4.35 3.84 2j6yB1 LEU 15 HB2 -0.76 -0.00 0.07 -0.04 1.64 0.91 2j6yB1 LEU 15 HB3 -0.36 0.10 0.06 -0.04 1.64 1.40 2j6yB1 LEU 15 HG -0.08 0.00 -0.24 -0.04 1.64 1.29 2j6yB1 LEU 15 HD13 0.04 -0.02 0.01 -0.04 0.93 0.91 2j6yB1 LEU 15 HD23 -0.17 0.00 -0.10 -0.04 0.89 0.58 2j6yB1 SER 16 H -0.16 0.55 -0.16 -0.55 8.46 8.15 2j6yB1 SER 16 HA -0.08 0.03 0.44 -0.75 4.49 4.12 2j6yB1 SER 16 HB2 -0.08 -0.05 0.07 -0.04 3.95 3.86 2j6yB1 SER 16 HB3 -0.22 0.05 0.14 -0.04 3.93 3.86 2j6yB1 ARG 17 H -0.04 0.52 -0.21 -0.55 8.46 8.19 2j6yB1 ARG 17 HA -0.01 0.03 0.43 -0.75 4.34 4.04 2j6yB1 ARG 17 HB2 0.00 0.05 0.13 -0.04 1.90 2.05 2j6yB1 ARG 17 HB3 0.01 0.14 0.21 -0.04 1.80 2.12 2j6yB1 ARG 17 HG2 0.03 -0.11 -0.21 -0.04 1.67 1.34 2j6yB1 ARG 17 HG3 0.01 -0.00 0.03 -0.04 1.67 1.67 2j6yB1 ARG 17 HD2 0.02 0.03 -0.00 -0.04 3.22 3.23 2j6yB1 ARG 17 HD3 0.03 0.06 0.03 -0.04 3.22 3.30 2j6yB1 TYR 18 H 0.08 0.61 -0.05 -0.55 8.29 8.38 2j6yB1 TYR 18 HA -0.02 -0.19 0.39 -0.75 4.56 3.98 2j6yB1 TYR 18 HB2 -0.04 0.03 -0.03 -0.04 3.06 2.98 2j6yB1 TYR 18 HB3 -0.06 0.15 0.11 -0.04 2.98 3.14 2j6yB1 TYR 18 HD2 -0.01 -0.06 -0.09 -0.04 7.15 6.95 2j6yB1 TYR 18 HE2 0.00 0.03 -0.12 -0.04 6.85 6.73 2j6yB1 ILE 19 H -0.01 0.60 -0.16 -0.55 8.25 8.13 2j6yB1 ILE 19 HA -0.24 -0.01 0.39 -0.75 4.18 3.56 2j6yB1 ILE 19 HB 0.00 0.10 0.15 -0.04 1.89 2.09 2j6yB1 ILE 19 HG12 0.04 -0.06 0.01 -0.04 1.49 1.44 2j6yB1 ILE 19 HG13 0.08 0.13 0.06 -0.04 1.21 1.44 2j6yB1 ILE 19 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.87 2j6yB1 ILE 19 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.92 2j6yB1 ALA 20 H -0.06 0.47 -0.22 -0.55 8.40 8.04 2j6yB1 ALA 20 HA -0.05 0.04 0.55 -0.75 4.34 4.13 2j6yB1 ALA 20 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 2j6yB1 GLU 21 H -0.10 0.45 0.02 -0.55 8.60 8.42 2j6yB1 GLU 21 HA -0.05 0.10 0.47 -0.75 4.29 4.07 2j6yB1 GLU 21 HB2 -0.00 -0.09 0.11 -0.04 2.09 2.07 2j6yB1 GLU 21 HB3 -0.00 -0.13 0.02 -0.04 1.99 1.84 2j6yB1 GLU 21 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 2j6yB1 GLU 21 HG3 -0.02 0.19 0.07 -0.04 2.34 2.53 2j6yB1 LEU 22 H -0.32 0.51 0.18 -0.55 8.37 8.19 2j6yB1 LEU 22 HA -0.69 0.02 0.33 -0.75 4.35 3.26 2j6yB1 LEU 22 HB2 -0.13 0.18 -0.06 -0.04 1.64 1.59 2j6yB1 LEU 22 HB3 -0.15 -0.11 0.21 -0.04 1.64 1.55 2j6yB1 LEU 22 HG -0.26 0.24 -0.27 -0.04 1.64 1.31 2j6yB1 LEU 22 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.74 2j6yB1 LEU 22 HD23 -0.55 -0.02 0.02 -0.04 0.89 0.30 2j6yB1 THR 23 H 0.06 -0.02 -0.13 -0.55 8.28 7.64 2j6yB1 THR 23 HA 0.05 0.28 0.77 -0.75 4.39 4.74 2j6yB1 THR 23 HB 0.05 -0.07 0.11 -0.04 4.32 4.36 2j6yB1 THR 23 HG23 0.01 0.08 -0.10 -0.04 1.22 1.17 2j6yB1 LYS 24 H 0.06 0.25 0.16 -0.55 8.42 8.34 2j6yB1 LYS 24 HA 0.10 0.12 0.54 -0.75 4.32 4.32 2j6yB1 LYS 24 HB2 0.04 0.09 0.13 -0.04 1.87 2.10 2j6yB1 LYS 24 HB3 0.03 -0.01 0.14 -0.04 1.79 1.91 2j6yB1 LYS 24 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.44 2j6yB1 LYS 24 HG3 0.02 -0.04 -0.16 -0.04 1.46 1.24 2j6yB1 LYS 24 HD2 0.03 0.04 0.03 -0.04 1.69 1.75 2j6yB1 LYS 24 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 2j6yB1 LYS 24 HE2 0.09 -0.05 0.04 -0.04 2.99 3.02 2j6yB1 LYS 24 HE3 0.06 -0.03 0.08 -0.04 2.99 3.05 2j6yB1 THR 25 H 0.06 0.12 -0.13 -0.55 8.28 7.78 2j6yB1 THR 25 HA 0.07 0.14 0.39 -0.75 4.39 4.24 2j6yB1 THR 25 HB 0.05 -0.02 0.04 -0.04 4.32 4.34 2j6yB1 THR 25 HG23 0.05 0.03 -0.09 -0.04 1.22 1.16 2j6yB1 SER 26 H 0.11 0.05 -0.22 -0.55 8.46 7.85 2j6yB1 SER 26 HA 0.09 0.00 0.46 -0.75 4.49 4.29 2j6yB1 SER 26 HB2 0.16 0.00 -0.06 -0.04 3.95 4.01 2j6yB1 SER 26 HB3 0.09 0.00 0.02 -0.04 3.93 4.01 2j6yB1 LEU 27 H 0.16 0.49 -0.16 -0.55 8.37 8.31 2j6yB1 LEU 27 HA -0.45 0.06 0.44 -0.75 4.35 3.65 2j6yB1 LEU 27 HB2 -0.11 0.08 0.08 -0.04 1.64 1.65 2j6yB1 LEU 27 HB3 0.00 0.08 0.14 -0.04 1.64 1.82 2j6yB1 LEU 27 HG -0.13 -0.02 -0.16 -0.04 1.64 1.30 2j6yB1 LEU 27 HD13 -0.72 -0.01 0.03 -0.04 0.93 0.19 2j6yB1 LEU 27 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 2j6yB1 TYR 28 H 0.15 0.61 -0.15 -0.55 8.29 8.35 2j6yB1 TYR 28 HA -0.03 0.01 0.38 -0.75 4.56 4.18 2j6yB1 TYR 28 HB2 0.00 0.09 0.15 -0.04 3.06 3.25 2j6yB1 TYR 28 HB3 0.01 0.18 0.11 -0.04 2.98 3.24 2j6yB1 TYR 28 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 2j6yB1 TYR 28 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2j6yB1 GLN 29 H 0.05 0.31 -0.53 -0.55 8.47 7.76 2j6yB1 GLN 29 HA -0.04 -0.01 0.44 -0.75 4.36 4.00 2j6yB1 GLN 29 HB2 -0.01 0.17 0.07 -0.04 2.15 2.34 2j6yB1 GLN 29 HB3 0.02 -0.06 0.08 -0.04 2.02 2.02 2j6yB1 GLN 29 HG2 0.08 0.08 0.21 -0.04 2.40 2.73 2j6yB1 GLN 29 HG3 0.05 -0.04 0.07 -0.04 2.39 2.42 2j6yB1 GLN 29 HE21 0.22 -0.08 -0.03 -0.04 6.97 7.04 2j6yB1 GLN 29 HE22 0.18 1.01 0.18 -0.04 7.69 9.02 2j6yB1 ALA 30 H -0.09 0.58 -0.20 -0.55 8.40 8.14 2j6yB1 ALA 30 HA 0.02 -0.00 0.51 -0.75 4.34 4.11 2j6yB1 ALA 30 HB3 -0.07 0.02 0.08 -0.04 1.41 1.40 2j6yB1 GLN 31 H -0.26 0.57 -0.27 -0.55 8.47 7.96 2j6yB1 GLN 31 HA -0.08 0.05 0.52 -0.75 4.36 4.10 2j6yB1 GLN 31 HB2 -0.73 0.16 0.15 -0.04 2.15 1.68 2j6yB1 GLN 31 HB3 -0.21 -0.03 0.07 -0.04 2.02 1.81 2j6yB1 GLN 31 HG2 -0.10 -0.03 -0.03 -0.04 2.40 2.21 2j6yB1 GLN 31 HG3 -0.21 0.03 0.06 -0.04 2.39 2.23 2j6yB1 GLN 31 HE21 0.10 -0.01 -0.01 -0.04 6.97 7.02 2j6yB1 GLN 31 HE22 0.03 -0.01 -0.02 -0.04 7.69 7.66 2j6yB1 LYS 32 H -0.15 0.27 -0.12 -0.55 8.42 7.86 2j6yB1 LYS 32 HA -0.04 0.09 0.55 -0.75 4.32 4.17 2j6yB1 LYS 32 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 2j6yB1 LYS 32 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 2j6yB1 LYS 32 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.40 2j6yB1 LYS 32 HG3 -0.15 0.03 0.06 -0.04 1.46 1.35 2j6yB1 LYS 32 HD2 0.05 -0.00 0.02 -0.04 1.69 1.72 2j6yB1 LYS 32 HD3 0.05 0.00 0.00 -0.04 1.68 1.70 2j6yB1 LYS 32 HE2 0.18 0.00 -0.02 -0.04 2.99 3.11 2j6yB1 LYS 32 HE3 0.22 -0.00 -0.05 -0.04 2.99 3.12 2j6yB1 PHE 33 H 0.15 0.52 -0.06 -0.55 8.34 8.40 2j6yB1 PHE 33 HA 0.02 0.02 0.57 -0.75 4.62 4.47 2j6yB1 PHE 33 HB2 0.03 0.03 0.11 -0.04 3.15 3.27 2j6yB1 PHE 33 HB3 0.03 0.14 0.18 -0.04 3.06 3.37 2j6yB1 PHE 33 HD2 0.09 0.03 -0.07 -0.04 7.28 7.29 2j6yB1 PHE 33 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2j6yB1 PHE 33 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 2j6yB1 SER 34 H 0.10 0.48 -0.22 -0.55 8.46 8.27 2j6yB1 SER 34 HA -0.07 -0.01 0.26 -0.75 4.49 3.92 2j6yB1 SER 34 HB2 0.01 -0.03 0.04 -0.04 3.95 3.93 2j6yB1 SER 34 HB3 0.08 0.05 0.08 -0.04 3.93 4.10 2j6yB1 ARG 35 H -0.02 0.37 -0.29 -0.55 8.46 7.97 2j6yB1 ARG 35 HA -0.02 0.02 0.45 -0.75 4.34 4.04 2j6yB1 ARG 35 HB2 -0.02 0.03 0.15 -0.04 1.90 2.02 2j6yB1 ARG 35 HB3 -0.01 0.15 0.18 -0.04 1.80 2.07 2j6yB1 ARG 35 HG2 -0.01 -0.00 -0.28 -0.04 1.67 1.34 2j6yB1 ARG 35 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.63 2j6yB1 ARG 35 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 2j6yB1 ARG 35 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 2j6yB1 LYS 36 H -0.07 0.40 -0.29 -0.55 8.42 7.92 2j6yB1 LYS 36 HA 0.02 0.03 0.49 -0.75 4.32 4.11 2j6yB1 LYS 36 HB2 -0.22 0.20 0.23 -0.04 1.87 2.05 2j6yB1 LYS 36 HB3 -0.05 -0.07 0.01 -0.04 1.79 1.64 2j6yB1 LYS 36 HG2 0.00 -0.04 0.04 -0.04 1.46 1.43 2j6yB1 LYS 36 HG3 -0.02 0.07 0.07 -0.04 1.46 1.54 2j6yB1 LYS 36 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 2j6yB1 LYS 36 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 2j6yB1 LYS 36 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2j6yB1 LYS 36 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2j6yB1 THR 37 H -0.29 0.59 0.07 -0.55 8.28 8.10 2j6yB1 THR 37 HA -0.13 -0.03 0.18 -0.75 4.39 3.65 2j6yB1 THR 37 HB -0.13 -0.02 0.01 -0.04 4.32 4.13 2j6yB1 THR 37 HG23 -0.70 0.04 0.00 -0.04 1.22 0.52 2j6yB1 ILE 38 H -0.05 0.52 -0.38 -0.55 8.25 7.79 2j6yB1 ILE 38 HA 0.01 0.04 0.43 -0.75 4.18 3.91 2j6yB1 ILE 38 HB -0.01 0.15 0.14 -0.04 1.89 2.12 2j6yB1 ILE 38 HG12 0.01 -0.01 0.01 -0.04 1.49 1.45 2j6yB1 ILE 38 HG13 -0.02 -0.02 0.04 -0.04 1.21 1.17 2j6yB1 ILE 38 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 2j6yB1 ILE 38 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2j6yB1 GLU 39 H -0.01 0.51 0.02 -0.55 8.60 8.57 2j6yB1 GLU 39 HA -0.05 -0.00 0.56 -0.75 4.29 4.04 2j6yB1 GLU 39 HB2 -0.04 0.08 0.25 -0.04 2.09 2.34 2j6yB1 GLU 39 HB3 -0.16 -0.08 0.04 -0.04 1.99 1.75 2j6yB1 GLU 39 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.27 2j6yB1 GLU 39 HG3 -0.02 0.11 0.16 -0.04 2.34 2.55 2j6yB1 HIS 40 H 0.10 0.53 -0.25 -0.55 8.41 8.24 2j6yB1 HIS 40 HA -0.03 0.09 0.60 -0.75 4.63 4.54 2j6yB1 HIS 40 HB2 -0.07 0.02 0.02 -0.04 3.26 3.19 2j6yB1 HIS 40 HB3 -0.04 -0.06 0.11 -0.04 3.20 3.18 2j6yB1 HIS 40 HD2 -0.02 -0.00 0.01 -0.04 6.97 6.91 2j6yB1 HIS 40 HE1 -0.03 -0.04 -0.04 -0.04 7.75 7.61 2j6yB1 GLN 41 H 0.02 0.40 -0.54 -0.55 8.47 7.80 2j6yB1 GLN 41 HA 0.02 0.06 0.28 -0.75 4.36 3.96 2j6yB1 GLN 41 HB2 0.01 0.09 -0.34 -0.04 2.15 1.87 2j6yB1 GLN 41 HB3 0.01 -0.08 0.19 -0.04 2.02 2.10 2j6yB1 GLN 41 HG2 0.00 0.02 0.04 -0.04 2.40 2.42 2j6yB1 GLN 41 HG3 -0.01 0.13 -0.08 -0.04 2.39 2.39 2j6yB1 GLN 41 HE21 -0.02 -0.07 0.02 -0.04 6.97 6.85 2j6yB1 GLN 41 HE22 -0.02 0.02 0.02 -0.04 7.69 7.68 2j6yB1 ILE 42 H 0.02 0.60 -0.12 -0.55 8.25 8.20 2j6yB1 ILE 42 HA 0.01 0.09 0.61 -0.75 4.18 4.14 2j6yB1 ILE 42 HB -0.04 -0.08 0.03 -0.04 1.89 1.76 2j6yB1 ILE 42 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.41 2j6yB1 ILE 42 HG13 0.01 0.13 -0.16 -0.04 1.21 1.16 2j6yB1 ILE 42 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 2j6yB1 ILE 42 HD13 -0.10 -0.05 -0.01 -0.04 0.88 0.67 2j6yB1 PRO 43 HA 0.03 0.23 0.46 -0.51 4.44 4.65 2j6yB1 PRO 43 HB2 0.02 -0.14 0.06 -0.04 2.28 2.18 2j6yB1 PRO 43 HB3 0.03 0.17 0.10 -0.04 2.02 2.28 2j6yB1 PRO 43 HG2 0.01 -0.18 0.08 -0.04 2.03 1.90 2j6yB1 PRO 43 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2j6yB1 PRO 43 HD2 0.01 -0.02 0.23 -0.04 3.68 3.86 2j6yB1 PRO 43 HD3 0.01 0.40 0.31 -0.04 3.65 4.34 2j6yB1 PRO 44 HA -0.01 0.09 0.34 -0.51 4.44 4.36 2j6yB1 PRO 44 HB2 -0.03 0.01 0.00 -0.04 2.28 2.22 2j6yB1 PRO 44 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2j6yB1 PRO 44 HG2 0.06 0.09 0.15 -0.04 2.03 2.29 2j6yB1 PRO 44 HG3 0.08 0.09 0.01 -0.04 2.03 2.17 2j6yB1 PRO 44 HD2 0.05 0.10 0.25 -0.04 3.68 4.04 2j6yB1 PRO 44 HD3 0.05 0.25 0.17 -0.04 3.65 4.09 2j6yB1 GLU 45 H 0.01 0.21 -0.19 -0.55 8.60 8.08 2j6yB1 GLU 45 HA -0.01 0.06 0.42 -0.75 4.29 4.01 2j6yB1 GLU 45 HB2 0.00 0.07 0.07 -0.04 2.09 2.19 2j6yB1 GLU 45 HB3 0.01 0.00 -0.11 -0.04 1.99 1.85 2j6yB1 GLU 45 HG2 0.01 0.02 -0.20 -0.04 2.34 2.13 2j6yB1 GLU 45 HG3 0.01 0.04 -0.05 -0.04 2.34 2.30 2j6yB1 GLU 46 H 0.00 0.27 -0.41 -0.55 8.60 7.91 2j6yB1 GLU 46 HA 0.00 0.01 0.45 -0.75 4.29 4.00 2j6yB1 GLU 46 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 2j6yB1 GLU 46 HB3 0.00 0.25 0.07 -0.04 1.99 2.26 2j6yB1 GLU 46 HG2 -0.00 -0.01 -0.14 -0.04 2.34 2.14 2j6yB1 GLU 46 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 2j6yB1 ILE 47 H -0.01 0.35 -0.22 -0.55 8.25 7.82 2j6yB1 ILE 47 HA -0.05 0.01 0.49 -0.75 4.18 3.87 2j6yB1 ILE 47 HB -0.02 0.17 0.12 -0.04 1.89 2.11 2j6yB1 ILE 47 HG12 -0.01 0.13 -0.09 -0.04 1.49 1.49 2j6yB1 ILE 47 HG13 0.01 -0.00 -0.05 -0.04 1.21 1.13 2j6yB1 ILE 47 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.75 2j6yB1 ILE 47 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.76 2j6yB1 ILE 48 H -0.02 0.37 -0.16 -0.55 8.25 7.88 2j6yB1 ILE 48 HA 0.00 0.02 0.42 -0.75 4.18 3.87 2j6yB1 ILE 48 HB 0.01 0.07 0.05 -0.04 1.89 1.97 2j6yB1 ILE 48 HG12 -0.03 0.15 0.11 -0.04 1.49 1.68 2j6yB1 ILE 48 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.03 2j6yB1 ILE 48 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 2j6yB1 ILE 48 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.69 2j6yB1 SER 49 H 0.01 0.62 -0.01 -0.55 8.46 8.54 2j6yB1 SER 49 HA 0.05 0.01 0.57 -0.75 4.49 4.36 2j6yB1 SER 49 HB2 0.01 0.10 0.18 -0.04 3.95 4.19 2j6yB1 SER 49 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 2j6yB1 ILE 50 H -0.02 0.68 -0.12 -0.55 8.25 8.24 2j6yB1 ILE 50 HA 0.01 -0.01 0.45 -0.75 4.18 3.88 2j6yB1 ILE 50 HB -0.20 0.17 0.17 -0.04 1.89 1.99 2j6yB1 ILE 50 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 2j6yB1 ILE 50 HG13 -0.01 0.14 0.08 -0.04 1.21 1.38 2j6yB1 ILE 50 HG23 -0.09 -0.03 -0.09 -0.04 0.93 0.68 2j6yB1 ILE 50 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.74 2j6yB1 HIS 51 H 0.01 0.52 -0.17 -0.55 8.41 8.22 2j6yB1 HIS 51 HA 0.18 -0.01 0.34 -0.75 4.63 4.39 2j6yB1 HIS 51 HB2 -0.06 0.05 0.10 -0.04 3.26 3.31 2j6yB1 HIS 51 HB3 0.02 0.10 0.15 -0.04 3.20 3.43 2j6yB1 HIS 51 HD2 0.07 0.01 -0.20 -0.04 6.97 6.81 2j6yB1 HIS 51 HE1 0.10 0.00 -0.03 -0.04 7.75 7.78 2j6yB1 ARG 52 H 0.15 0.60 -0.11 -0.55 8.46 8.55 2j6yB1 ARG 52 HA 0.24 -0.02 0.38 -0.75 4.34 4.19 2j6yB1 ARG 52 HB2 0.14 0.09 0.15 -0.04 1.90 2.23 2j6yB1 ARG 52 HB3 0.11 0.14 0.17 -0.04 1.80 2.17 2j6yB1 ARG 52 HG2 0.26 -0.03 -0.04 -0.04 1.67 1.82 2j6yB1 ARG 52 HG3 0.25 -0.04 0.05 -0.04 1.67 1.89 2j6yB1 ARG 52 HD2 0.11 -0.01 -0.05 -0.04 3.22 3.23 2j6yB1 ARG 52 HD3 0.08 0.02 -0.04 -0.04 3.22 3.24 2j6yB1 LYS 53 H 0.07 0.51 -0.20 -0.55 8.42 8.25 2j6yB1 LYS 53 HA 0.02 0.02 0.34 -0.75 4.32 3.94 2j6yB1 LYS 53 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 2j6yB1 LYS 53 HB3 0.05 0.10 0.19 -0.04 1.79 2.08 2j6yB1 LYS 53 HG2 0.05 0.01 -0.29 -0.04 1.46 1.18 2j6yB1 LYS 53 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 2j6yB1 LYS 53 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 2j6yB1 LYS 53 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2j6yB1 LYS 53 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2j6yB1 LYS 53 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2j6yB1 VAL 54 H 0.06 0.68 0.02 -0.55 8.24 8.45 2j6yB1 VAL 54 HA 0.08 0.01 0.45 -0.75 4.13 3.91 2j6yB1 VAL 54 HB 0.12 0.08 0.10 -0.04 2.12 2.37 2j6yB1 VAL 54 HG13 -0.12 -0.01 -0.12 -0.04 0.97 0.67 2j6yB1 VAL 54 HG23 0.21 0.01 0.03 -0.04 0.95 1.15 2j6yB1 LEU 55 H -0.02 0.83 -0.09 -0.55 8.37 8.53 2j6yB1 LEU 55 HA 0.07 -0.01 0.46 -0.75 4.35 4.12 2j6yB1 LEU 55 HB2 -0.22 0.00 0.08 -0.04 1.64 1.46 2j6yB1 LEU 55 HB3 0.16 0.06 0.09 -0.04 1.64 1.91 2j6yB1 LEU 55 HG 0.19 0.02 -0.14 -0.04 1.64 1.67 2j6yB1 LEU 55 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.98 2j6yB1 LEU 55 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.72 2j6yB1 LYS 56 H 0.19 0.50 -0.22 -0.55 8.42 8.34 2j6yB1 LYS 56 HA 0.15 0.07 0.34 -0.75 4.32 4.12 2j6yB1 LYS 56 HB2 -0.39 -0.02 0.10 -0.04 1.87 1.52 2j6yB1 LYS 56 HB3 -0.07 0.14 0.16 -0.04 1.79 1.99 2j6yB1 LYS 56 HG2 -0.24 -0.07 -0.04 -0.04 1.46 1.08 2j6yB1 LYS 56 HG3 -0.14 0.02 -0.29 -0.04 1.46 1.00 2j6yB1 LYS 56 HD2 -0.27 0.00 0.02 -0.04 1.69 1.41 2j6yB1 LYS 56 HD3 -0.51 0.04 0.04 -0.04 1.68 1.22 2j6yB1 LYS 56 HE2 -1.54 -0.02 -0.01 -0.04 2.99 1.39 2j6yB1 LYS 56 HE3 -0.47 -0.04 -0.01 -0.04 2.99 2.44 2j6yB1 GLU 57 H 0.02 0.47 -0.15 -0.55 8.60 8.39 2j6yB1 GLU 57 HA -0.01 -0.00 0.47 -0.75 4.29 4.00 2j6yB1 GLU 57 HB2 0.06 0.09 0.17 -0.04 2.09 2.37 2j6yB1 GLU 57 HB3 0.08 -0.07 0.02 -0.04 1.99 1.98 2j6yB1 GLU 57 HG2 0.02 -0.07 0.03 -0.04 2.34 2.28 2j6yB1 GLU 57 HG3 0.04 0.49 0.11 -0.04 2.34 2.94 2j6yB1 LEU 58 H -0.07 0.60 -0.11 -0.55 8.37 8.24 2j6yB1 LEU 58 HA -0.26 0.00 0.42 -0.75 4.35 3.75 2j6yB1 LEU 58 HB2 -0.20 0.07 0.11 -0.04 1.64 1.58 2j6yB1 LEU 58 HB3 -0.82 -0.07 0.03 -0.04 1.64 0.74 2j6yB1 LEU 58 HG -0.38 0.07 0.06 -0.04 1.64 1.35 2j6yB1 LEU 58 HD13 -0.24 -0.03 -0.08 -0.04 0.93 0.55 2j6yB1 LEU 58 HD23 -0.46 -0.01 0.02 -0.04 0.89 0.40 2j6yB1 TYR 59 H 0.06 0.48 -0.40 -0.55 8.29 7.89 2j6yB1 TYR 59 HA 0.02 0.10 0.81 -0.75 4.56 4.75 2j6yB1 TYR 59 HB2 0.07 0.08 0.12 -0.04 3.06 3.30 2j6yB1 TYR 59 HB3 0.04 -0.13 0.09 -0.04 2.98 2.95 2j6yB1 TYR 59 HD2 -0.00 0.00 -0.01 -0.04 7.15 7.10 2j6yB1 TYR 59 HE2 -0.04 -0.03 -0.03 -0.04 6.85 6.70 2j6yB1 PRO 60 HA 0.04 0.15 0.46 -0.51 4.44 4.58 2j6yB1 PRO 60 HB2 0.00 -0.06 0.05 -0.04 2.28 2.22 2j6yB1 PRO 60 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 2j6yB1 PRO 60 HG2 0.01 -0.06 0.03 -0.04 2.03 1.97 2j6yB1 PRO 60 HG3 -0.01 0.06 0.06 -0.04 2.03 2.09 2j6yB1 PRO 60 HD2 0.02 0.03 0.07 -0.04 3.68 3.76 2j6yB1 PRO 60 HD3 -0.03 0.34 -0.29 -0.04 3.65 3.63 2j6yB1 SER 61 H 0.10 0.08 -0.31 -0.55 8.46 7.79 2j6yB1 SER 61 HA 0.06 0.26 0.95 -0.75 4.49 5.00 2j6yB1 SER 61 HB2 0.04 -0.03 0.13 -0.04 3.95 4.06 2j6yB1 SER 61 HB3 0.04 -0.02 0.00 -0.04 3.93 3.92 2j6yB1 LEU 62 H 0.21 0.38 -0.32 -0.55 8.37 8.09 2j6yB1 LEU 62 HA 0.06 0.04 0.50 -0.75 4.35 4.20 2j6yB1 LEU 62 HB2 0.37 0.05 0.02 -0.04 1.64 2.03 2j6yB1 LEU 62 HB3 -0.04 -0.04 0.05 -0.04 1.64 1.56 2j6yB1 LEU 62 HG 0.18 0.06 0.05 -0.04 1.64 1.89 2j6yB1 LEU 62 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2j6yB1 LEU 62 HD23 -0.09 -0.02 0.00 -0.04 0.89 0.74 2j6yB1 PRO 63 HA 0.05 0.13 0.48 -0.51 4.44 4.59 2j6yB1 PRO 63 HB2 -0.00 -0.18 0.03 -0.04 2.28 2.09 2j6yB1 PRO 63 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 2j6yB1 PRO 63 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2j6yB1 PRO 63 HG3 0.00 0.11 0.12 -0.04 2.03 2.23 2j6yB1 PRO 63 HD2 -0.04 0.03 0.21 -0.04 3.68 3.84 2j6yB1 PRO 63 HD3 0.00 0.19 0.25 -0.04 3.65 4.06 2j6yB1 GLU 64 H 0.05 0.19 0.19 -0.55 8.60 8.48 2j6yB1 GLU 64 HA 0.22 0.16 0.32 -0.75 4.29 4.23 2j6yB1 GLU 64 HB2 0.01 0.09 0.16 -0.04 2.09 2.31 2j6yB1 GLU 64 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 2j6yB1 GLU 64 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 2j6yB1 GLU 64 HG3 -0.69 -0.10 0.03 -0.04 2.34 1.54 2j6yB1 ASP 65 H 0.02 0.10 -0.33 -0.55 8.40 7.63 2j6yB1 ASP 65 HA 0.12 0.04 0.36 -0.75 4.63 4.40 2j6yB1 ASP 65 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 2j6yB1 ASP 65 HB3 0.03 0.05 -0.02 -0.04 2.70 2.71 2j6yB1 VAL 66 H -0.12 0.41 -0.27 -0.55 8.24 7.72 2j6yB1 VAL 66 HA -0.14 0.05 0.49 -0.75 4.13 3.77 2j6yB1 VAL 66 HB -0.66 0.15 0.04 -0.04 2.12 1.61 2j6yB1 VAL 66 HG13 -0.43 0.00 -0.10 -0.04 0.97 0.40 2j6yB1 VAL 66 HG23 -0.16 -0.01 0.04 -0.04 0.95 0.78 2j6yB1 PHE 67 H -0.17 0.29 -0.21 -0.55 8.34 7.69 2j6yB1 PHE 67 HA 0.02 0.05 0.52 -0.75 4.62 4.45 2j6yB1 PHE 67 HB2 -0.13 0.08 0.11 -0.04 3.15 3.17 2j6yB1 PHE 67 HB3 -0.02 -0.02 0.04 -0.04 3.06 3.02 2j6yB1 PHE 67 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.17 2j6yB1 PHE 67 HE2 0.01 0.06 -0.16 -0.04 7.38 7.25 2j6yB1 PHE 67 HZ 0.04 0.19 -0.11 -0.04 7.32 7.40 2j6yB1 HIS 68 H -0.07 0.53 0.04 -0.55 8.41 8.38 2j6yB1 HIS 68 HA 0.10 0.03 0.51 -0.75 4.63 4.52 2j6yB1 HIS 68 HB2 0.04 0.05 0.13 -0.04 3.26 3.44 2j6yB1 HIS 68 HB3 0.05 -0.01 -0.01 -0.04 3.20 3.18 2j6yB1 HIS 68 HD2 0.04 -0.06 -0.11 -0.04 6.97 6.80 2j6yB1 HIS 68 HE1 0.05 0.02 -0.02 -0.04 7.75 7.75 2j6yB1 SER 69 H 0.09 0.61 -0.27 -0.55 8.46 8.34 2j6yB1 SER 69 HA 0.09 -0.01 0.51 -0.75 4.49 4.33 2j6yB1 SER 69 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 2j6yB1 SER 69 HB3 0.01 0.19 0.18 -0.04 3.93 4.27 2j6yB1 LEU 70 H 0.07 0.44 -0.16 -0.55 8.37 8.18 2j6yB1 LEU 70 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 2j6yB1 LEU 70 HB2 0.13 0.14 0.17 -0.04 1.64 2.05 2j6yB1 LEU 70 HB3 0.11 -0.05 0.06 -0.04 1.64 1.72 2j6yB1 LEU 70 HG 0.01 0.23 0.09 -0.04 1.64 1.92 2j6yB1 LEU 70 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 2j6yB1 LEU 70 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 2j6yB1 ASP 71 H 0.15 0.44 -0.25 -0.55 8.40 8.20 2j6yB1 ASP 71 HA 0.09 -0.00 0.45 -0.75 4.63 4.42 2j6yB1 ASP 71 HB2 0.18 0.21 0.20 -0.04 2.71 3.25 2j6yB1 ASP 71 HB3 0.12 -0.05 0.04 -0.04 2.70 2.77 2j6yB1 PHE 72 H 0.24 0.44 -0.19 -0.55 8.34 8.29 2j6yB1 PHE 72 HA 0.03 0.02 0.46 -0.75 4.62 4.37 2j6yB1 PHE 72 HB2 0.03 0.03 0.14 -0.04 3.15 3.31 2j6yB1 PHE 72 HB3 0.02 0.12 0.12 -0.04 3.06 3.29 2j6yB1 PHE 72 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2j6yB1 PHE 72 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 2j6yB1 PHE 72 HZ 0.01 0.00 -0.01 -0.04 7.32 7.29 2j6yB1 LEU 73 H 0.14 0.47 -0.14 -0.55 8.37 8.30 2j6yB1 LEU 73 HA 0.00 0.00 0.42 -0.75 4.35 4.03 2j6yB1 LEU 73 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 2j6yB1 LEU 73 HB3 0.04 0.06 0.17 -0.04 1.64 1.88 2j6yB1 LEU 73 HG -0.03 -0.04 -0.14 -0.04 1.64 1.39 2j6yB1 LEU 73 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 2j6yB1 LEU 73 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.80 2j6yB1 ILE 74 H 0.03 0.82 -0.00 -0.55 8.25 8.54 2j6yB1 ILE 74 HA -0.01 -0.06 0.49 -0.75 4.18 3.85 2j6yB1 ILE 74 HB 0.03 0.17 0.17 -0.04 1.89 2.21 2j6yB1 ILE 74 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.37 2j6yB1 ILE 74 HG13 0.04 0.18 0.02 -0.04 1.21 1.41 2j6yB1 ILE 74 HG23 0.01 -0.03 -0.12 -0.04 0.93 0.76 2j6yB1 ILE 74 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.77 2j6yB1 GLU 75 H -0.06 0.50 -0.27 -0.55 8.60 8.23 2j6yB1 GLU 75 HA -0.05 -0.03 0.39 -0.75 4.29 3.84 2j6yB1 GLU 75 HB2 -0.08 0.13 0.17 -0.04 2.09 2.26 2j6yB1 GLU 75 HB3 -0.31 0.13 0.15 -0.04 1.99 1.92 2j6yB1 GLU 75 HG2 -0.11 -0.01 0.02 -0.04 2.34 2.20 2j6yB1 GLU 75 HG3 -0.10 -0.04 0.01 -0.04 2.34 2.17 2j6yB1 VAL 76 H -0.21 0.50 -0.06 -0.55 8.24 7.92 2j6yB1 VAL 76 HA -0.07 0.01 0.52 -0.75 4.13 3.83 2j6yB1 VAL 76 HB -0.07 0.15 0.17 -0.04 2.12 2.32 2j6yB1 VAL 76 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 2j6yB1 VAL 76 HG23 -0.25 0.05 0.05 -0.04 0.95 0.76 2j6yB1 MET 77 H -0.04 0.51 -0.23 -0.55 8.47 8.17 2j6yB1 MET 77 HA 0.02 -0.00 0.31 -0.75 4.52 4.08 2j6yB1 MET 77 HB2 -0.03 0.19 0.15 -0.04 2.15 2.42 2j6yB1 MET 77 HB3 -0.02 -0.20 -0.15 -0.04 2.03 1.62 2j6yB1 MET 77 HG2 -0.09 0.15 -0.00 -0.04 2.63 2.64 2j6yB1 MET 77 HG3 -0.08 -0.02 -0.09 -0.04 2.56 2.32 2j6yB1 MET 77 HE3 -0.51 0.00 -0.09 -0.04 2.10 1.46 2j6yB1 ILE 78 H 0.01 0.44 -0.31 -0.55 8.25 7.84 2j6yB1 ILE 78 HA 0.03 -0.07 0.38 -0.75 4.18 3.76 2j6yB1 ILE 78 HB -0.00 0.19 0.18 -0.04 1.89 2.22 2j6yB1 ILE 78 HG12 0.01 -0.10 0.04 -0.04 1.49 1.39 2j6yB1 ILE 78 HG13 -0.01 0.29 0.10 -0.04 1.21 1.56 2j6yB1 ILE 78 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 2j6yB1 ILE 78 HD13 -0.01 -0.00 0.01 -0.04 0.88 0.84 2j6yB1 GLY 79 H 0.04 0.36 -0.11 -0.55 8.43 8.18 2j6yB1 GLY 79 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 2j6yB1 GLY 79 HA3 -0.01 0.10 0.31 -0.51 4.01 3.91 2j6yB1 TYR 80 H 0.28 0.25 -0.32 -0.55 8.29 7.95 2j6yB1 TYR 80 HA 0.01 0.06 0.49 -0.75 4.56 4.37 2j6yB1 TYR 80 HB2 -0.01 0.10 0.19 -0.04 3.06 3.30 2j6yB1 TYR 80 HB3 -0.01 -0.01 0.01 -0.04 2.98 2.93 2j6yB1 TYR 80 HD2 -0.03 0.09 0.01 -0.04 7.15 7.18 2j6yB1 TYR 80 HE2 -0.03 0.00 -0.03 -0.04 6.85 6.75 2j6yB1 GLY 81 H 0.13 0.48 0.04 -0.55 8.43 8.53 2j6yB1 GLY 81 HA2 0.12 0.05 0.43 -0.51 4.01 4.09 2j6yB1 GLY 81 HA3 0.07 -0.02 0.37 -0.51 4.01 3.92 2j6yB1 MET 82 H 0.05 0.48 -0.11 -0.55 8.47 8.34 2j6yB1 MET 82 HA 0.02 0.04 0.37 -0.75 4.52 4.20 2j6yB1 MET 82 HB2 0.01 0.03 0.13 -0.04 2.15 2.27 2j6yB1 MET 82 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 2j6yB1 MET 82 HG2 0.01 -0.01 0.02 -0.04 2.63 2.61 2j6yB1 MET 82 HG3 0.02 0.06 0.04 -0.04 2.56 2.63 2j6yB1 MET 82 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.05 2j6yB1 ALA 83 H 0.01 0.56 -0.14 -0.55 8.40 8.29 2j6yB1 ALA 83 HA -0.01 0.02 0.45 -0.75 4.34 4.05 2j6yB1 ALA 83 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.42 2j6yB1 TYR 84 H 0.14 0.38 -0.24 -0.55 8.29 8.02 2j6yB1 TYR 84 HA -0.01 0.14 0.77 -0.75 4.56 4.70 2j6yB1 TYR 84 HB2 0.01 -0.04 0.04 -0.04 3.06 3.03 2j6yB1 TYR 84 HB3 0.03 0.09 0.09 -0.04 2.98 3.14 2j6yB1 TYR 84 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 2j6yB1 TYR 84 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2j6yB1 GLN 85 H -0.01 0.28 -0.45 -0.55 8.47 7.75 2j6yB1 GLN 85 HA 0.01 0.31 0.16 -0.75 4.36 4.09 2j6yB1 GLN 85 HB2 -0.09 0.01 0.14 -0.04 2.15 2.17 2j6yB1 GLN 85 HB3 -0.03 -0.05 0.08 -0.04 2.02 1.98 2j6yB1 GLN 85 HG2 -0.03 -0.09 0.05 -0.04 2.40 2.28 2j6yB1 GLN 85 HG3 -0.02 0.19 0.11 -0.04 2.39 2.63 2j6yB1 GLN 85 HE21 -0.03 -0.05 -0.04 -0.04 6.97 6.80 2j6yB1 GLN 85 HE22 -0.02 0.19 0.08 -0.04 7.69 7.90