============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 3 1.000 3.649 -17.135 5.539 -99.200 -91.000 TYR 7 0.840 8.693 -7.435 3.806 -99.200 -91.000 PHE 15 1.000 6.298 10.670 -4.450 -99.200 -91.000 PHE 18 1.000 -2.677 6.676 -5.021 -99.200 -91.000 HIS 43 0.900 0.351 -14.952 3.478 -99.200 -91.000 TYR 54 0.840 2.435 10.039 5.469 -99.200 -91.000 HIS 60 0.900 -5.797 0.546 11.541 -99.200 -91.000 PHE 63 1.000 -5.912 -4.771 2.772 -99.200 -91.000 PHE 95 1.000 -12.605 1.745 -5.282 -99.200 -91.000 PHE 104 1.000 3.521 -8.845 1.000 -99.200 -91.000 TYR 120 0.840 1.746 5.076 -4.449 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju7A5 MET 1 HA 0.08 -0.18 0.23 -0.75 4.52 3.90 2ju7A5 MET 1 HB2 0.06 -0.01 0.07 -0.04 2.15 2.23 2ju7A5 MET 1 HB3 0.06 0.00 -0.05 -0.04 2.03 2.00 2ju7A5 MET 1 HG2 0.03 -0.03 0.02 -0.04 2.63 2.61 2ju7A5 MET 1 HG3 0.03 -0.01 0.02 -0.04 2.56 2.55 2ju7A5 MET 1 HE3 0.00 -0.01 0.00 -0.04 2.10 2.06 2ju7A5 ASN 2 H 0.15 -0.05 0.12 -0.55 8.53 8.20 2ju7A5 ASN 2 HA 0.27 0.03 0.34 -0.75 4.76 4.65 2ju7A5 ASN 2 HB2 0.25 -0.00 -0.11 -0.04 2.88 2.97 2ju7A5 ASN 2 HB3 0.19 -0.12 -0.21 -0.04 2.79 2.60 2ju7A5 ASN 2 HD21 0.11 0.51 0.01 -0.04 7.03 7.62 2ju7A5 ASN 2 HD22 0.11 -0.13 0.09 -0.04 7.74 7.76 2ju7A5 PHE 3 H 0.31 0.19 0.07 -0.55 8.34 8.35 2ju7A5 PHE 3 HA 0.33 -0.09 0.31 -0.75 4.62 4.41 2ju7A5 PHE 3 HB2 0.11 0.35 0.13 -0.04 3.15 3.69 2ju7A5 PHE 3 HB3 0.10 0.02 0.09 -0.04 3.06 3.22 2ju7A5 PHE 3 HD2 0.08 0.03 0.08 -0.04 7.28 7.44 2ju7A5 PHE 3 HE2 -0.11 -0.02 0.03 -0.04 7.38 7.25 2ju7A5 PHE 3 HZ -0.23 -0.08 -0.00 -0.04 7.32 6.96 2ju7A5 SER 4 H 0.20 0.03 0.09 -0.55 8.46 8.23 2ju7A5 SER 4 HA -0.20 -0.00 0.23 -0.75 4.49 3.77 2ju7A5 SER 4 HB2 0.02 0.09 -0.47 -0.04 3.95 3.54 2ju7A5 SER 4 HB3 0.04 -0.04 -0.26 -0.04 3.93 3.62 2ju7A5 GLY 5 H 0.05 0.55 0.39 -0.55 8.43 8.87 2ju7A5 GLY 5 HA2 0.05 0.05 0.43 -0.51 4.01 4.03 2ju7A5 GLY 5 HA3 0.08 0.28 0.90 -0.51 4.01 4.75 2ju7A5 LYS 6 H -0.09 0.17 0.20 -0.55 8.42 8.14 2ju7A5 LYS 6 HA 0.03 0.26 1.07 -0.75 4.32 4.93 2ju7A5 LYS 6 HB2 -0.09 -0.09 0.21 -0.04 1.87 1.86 2ju7A5 LYS 6 HB3 -0.03 0.08 0.07 -0.04 1.79 1.87 2ju7A5 LYS 6 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 2ju7A5 LYS 6 HG3 -0.03 -0.11 0.08 -0.04 1.46 1.36 2ju7A5 LYS 6 HD2 -0.02 0.02 0.03 -0.04 1.69 1.67 2ju7A5 LYS 6 HD3 -0.05 -0.01 0.09 -0.04 1.68 1.67 2ju7A5 LYS 6 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2ju7A5 LYS 6 HE3 -0.05 -0.02 0.03 -0.04 2.99 2.91 2ju7A5 TYR 7 H 0.15 0.81 0.30 -0.55 8.29 9.00 2ju7A5 TYR 7 HA -0.05 0.11 0.63 -0.75 4.56 4.49 2ju7A5 TYR 7 HB2 -0.12 -0.05 -0.11 -0.04 3.06 2.73 2ju7A5 TYR 7 HB3 -0.07 -0.01 -0.49 -0.04 2.98 2.36 2ju7A5 TYR 7 HD2 -0.12 0.06 -0.45 -0.04 7.15 6.59 2ju7A5 TYR 7 HE2 -0.11 -0.01 -0.68 -0.04 6.85 6.00 2ju7A5 GLN 8 H 0.02 0.96 0.23 -0.55 8.47 9.12 2ju7A5 GLN 8 HA 0.02 -0.09 0.75 -0.75 4.36 4.29 2ju7A5 GLN 8 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.09 2ju7A5 GLN 8 HB3 -0.01 0.05 0.12 -0.04 2.02 2.15 2ju7A5 GLN 8 HG2 -0.00 0.05 0.10 -0.04 2.40 2.51 2ju7A5 GLN 8 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.25 2ju7A5 GLN 8 HE21 -0.01 -0.01 -0.15 -0.04 6.97 6.76 2ju7A5 GLN 8 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.63 2ju7A5 VAL 9 H 0.02 0.47 0.37 -0.55 8.24 8.54 2ju7A5 VAL 9 HA 0.01 -0.04 0.54 -0.75 4.13 3.89 2ju7A5 VAL 9 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 2ju7A5 VAL 9 HG13 -0.00 0.03 -0.24 -0.04 0.97 0.72 2ju7A5 VAL 9 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2ju7A5 GLN 10 H -0.00 0.40 0.43 -0.55 8.47 8.75 2ju7A5 GLN 10 HA -0.01 0.17 0.69 -0.75 4.36 4.46 2ju7A5 GLN 10 HB2 0.01 0.10 -0.04 -0.04 2.15 2.17 2ju7A5 GLN 10 HB3 -0.00 -0.05 0.06 -0.04 2.02 1.99 2ju7A5 GLN 10 HG2 0.00 0.10 -0.14 -0.04 2.40 2.32 2ju7A5 GLN 10 HG3 0.01 -0.06 -0.06 -0.04 2.39 2.23 2ju7A5 GLN 10 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.89 2ju7A5 GLN 10 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 2ju7A5 SER 11 H -0.02 0.41 0.39 -0.55 8.46 8.70 2ju7A5 SER 11 HA -0.09 0.18 0.91 -0.75 4.49 4.74 2ju7A5 SER 11 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.87 2ju7A5 SER 11 HB3 -0.00 0.04 0.01 -0.04 3.93 3.95 2ju7A5 GLN 12 H -0.21 0.22 0.21 -0.55 8.47 8.14 2ju7A5 GLN 12 HA 0.09 0.33 1.22 -0.75 4.36 5.24 2ju7A5 GLN 12 HB2 -0.59 -0.00 -0.16 -0.04 2.15 1.35 2ju7A5 GLN 12 HB3 0.27 -0.03 0.07 -0.04 2.02 2.28 2ju7A5 GLN 12 HG2 -0.45 0.00 -0.10 -0.04 2.40 1.82 2ju7A5 GLN 12 HG3 -0.34 0.06 -0.06 -0.04 2.39 2.01 2ju7A5 GLN 12 HE21 -0.09 -0.16 -0.59 -0.04 6.97 6.09 2ju7A5 GLN 12 HE22 -0.01 -0.01 -0.20 -0.04 7.69 7.42 2ju7A5 GLU 13 H 0.28 0.56 0.41 -0.55 8.60 9.31 2ju7A5 GLU 13 HA 0.25 0.17 0.90 -0.75 4.29 4.86 2ju7A5 GLU 13 HB2 0.18 -0.32 0.38 -0.04 2.09 2.28 2ju7A5 GLU 13 HB3 0.13 0.08 0.13 -0.04 1.99 2.29 2ju7A5 GLU 13 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 2ju7A5 GLU 13 HG3 0.10 0.08 -0.06 -0.04 2.34 2.41 2ju7A5 ASN 14 H 0.06 0.21 0.12 -0.55 8.53 8.37 2ju7A5 ASN 14 HA -0.16 0.06 0.45 -0.75 4.76 4.35 2ju7A5 ASN 14 HB2 0.09 0.36 -0.04 -0.04 2.88 3.25 2ju7A5 ASN 14 HB3 0.00 -0.30 0.18 -0.04 2.79 2.63 2ju7A5 ASN 14 HD21 0.02 0.03 0.10 -0.04 7.03 7.14 2ju7A5 ASN 14 HD22 -0.00 -0.05 0.15 -0.04 7.74 7.80 2ju7A5 PHE 15 H -0.09 0.48 0.36 -0.55 8.34 8.54 2ju7A5 PHE 15 HA -0.55 -0.06 0.27 -0.75 4.62 3.53 2ju7A5 PHE 15 HB2 -0.26 0.09 0.17 -0.04 3.15 3.10 2ju7A5 PHE 15 HB3 -0.47 -0.00 -0.02 -0.04 3.06 2.52 2ju7A5 PHE 15 HD2 -0.05 -0.04 -0.54 -0.04 7.28 6.61 2ju7A5 PHE 15 HE2 0.00 0.02 -0.24 -0.04 7.38 7.12 2ju7A5 PHE 15 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.18 2ju7A5 GLU 16 H -0.11 -0.18 -0.39 -0.55 8.60 7.37 2ju7A5 GLU 16 HA -0.08 0.18 0.75 -0.75 4.29 4.39 2ju7A5 GLU 16 HB2 -0.28 0.04 -0.01 -0.04 2.09 1.80 2ju7A5 GLU 16 HB3 -0.16 -0.07 -0.02 -0.04 1.99 1.70 2ju7A5 GLU 16 HG2 -0.23 0.03 -0.13 -0.04 2.34 1.96 2ju7A5 GLU 16 HG3 -0.95 0.26 -0.46 -0.04 2.34 1.16 2ju7A5 PRO 17 HA -0.03 0.19 0.69 -0.51 4.44 4.79 2ju7A5 PRO 17 HB2 0.01 0.07 0.02 -0.04 2.28 2.34 2ju7A5 PRO 17 HB3 -0.02 0.12 0.12 -0.04 2.02 2.19 2ju7A5 PRO 17 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2ju7A5 PRO 17 HG3 -0.03 0.16 0.10 -0.04 2.03 2.22 2ju7A5 PRO 17 HD2 -0.08 -0.32 0.04 -0.04 3.68 3.27 2ju7A5 PRO 17 HD3 -0.14 0.35 0.11 -0.04 3.65 3.93 2ju7A5 PHE 18 H 0.10 -0.04 -0.13 -0.55 8.34 7.72 2ju7A5 PHE 18 HA -0.00 0.18 0.45 -0.75 4.62 4.50 2ju7A5 PHE 18 HB2 -0.06 0.01 0.01 -0.04 3.15 3.08 2ju7A5 PHE 18 HB3 -0.18 -0.08 -0.04 -0.04 3.06 2.72 2ju7A5 PHE 18 HD2 0.04 -0.01 -0.27 -0.04 7.28 7.01 2ju7A5 PHE 18 HE2 0.13 -0.02 -0.19 -0.04 7.38 7.26 2ju7A5 PHE 18 HZ 0.15 0.04 -0.15 -0.04 7.32 7.32 2ju7A5 MET 19 H 0.13 0.02 -0.42 -0.55 8.47 7.64 2ju7A5 MET 19 HA 0.05 0.04 0.34 -0.75 4.52 4.19 2ju7A5 MET 19 HB2 0.02 0.10 -0.05 -0.04 2.15 2.18 2ju7A5 MET 19 HB3 0.02 -0.01 -0.05 -0.04 2.03 1.95 2ju7A5 MET 19 HG2 0.06 0.00 -0.36 -0.04 2.63 2.29 2ju7A5 MET 19 HG3 0.05 0.14 -0.05 -0.04 2.56 2.65 2ju7A5 MET 19 HE3 -0.06 0.02 -0.05 -0.04 2.10 1.96 2ju7A5 LYS 20 H -0.01 0.23 -0.53 -0.55 8.42 7.55 2ju7A5 LYS 20 HA -0.02 0.34 0.35 -0.75 4.32 4.23 2ju7A5 LYS 20 HB2 -0.02 -0.11 0.11 -0.04 1.87 1.81 2ju7A5 LYS 20 HB3 -0.03 0.18 0.24 -0.04 1.79 2.14 2ju7A5 LYS 20 HG2 -0.03 0.07 0.22 -0.04 1.46 1.68 2ju7A5 LYS 20 HG3 -0.03 0.07 -0.31 -0.04 1.46 1.15 2ju7A5 LYS 20 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2ju7A5 LYS 20 HD3 -0.03 -0.06 0.04 -0.04 1.68 1.59 2ju7A5 LYS 20 HE2 -0.02 -0.14 0.10 -0.04 2.99 2.89 2ju7A5 LYS 20 HE3 -0.02 0.05 0.04 -0.04 2.99 3.01 2ju7A5 ALA 21 H -0.07 0.43 -0.29 -0.55 8.40 7.92 2ju7A5 ALA 21 HA -0.06 0.06 0.46 -0.75 4.34 4.04 2ju7A5 ALA 21 HB3 -0.11 0.03 0.06 -0.04 1.41 1.34 2ju7A5 MET 22 H -0.12 0.06 -0.77 -0.55 8.47 7.09 2ju7A5 MET 22 HA -0.13 0.05 0.47 -0.75 4.52 4.15 2ju7A5 MET 22 HB2 -0.31 -0.02 -0.04 -0.04 2.15 1.74 2ju7A5 MET 22 HB3 -0.08 -0.07 0.23 -0.04 2.03 2.07 2ju7A5 MET 22 HG2 0.03 -0.13 -0.09 -0.04 2.63 2.40 2ju7A5 MET 22 HG3 -0.02 0.01 -0.28 -0.04 2.56 2.23 2ju7A5 MET 22 HE3 -0.08 -0.01 -0.08 -0.04 2.10 1.89 2ju7A5 GLY 23 H -0.04 0.76 0.08 -0.55 8.43 8.68 2ju7A5 GLY 23 HA2 -0.02 0.04 0.22 -0.51 4.01 3.74 2ju7A5 GLY 23 HA3 -0.02 0.05 0.51 -0.51 4.01 4.05 2ju7A5 LEU 24 H -0.01 0.18 0.14 -0.55 8.37 8.13 2ju7A5 LEU 24 HA 0.00 0.18 0.72 -0.75 4.35 4.50 2ju7A5 LEU 24 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.58 2ju7A5 LEU 24 HB3 0.01 -0.11 -0.01 -0.04 1.64 1.49 2ju7A5 LEU 24 HG 0.02 0.06 -0.19 -0.04 1.64 1.49 2ju7A5 LEU 24 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2ju7A5 LEU 24 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 2ju7A5 PRO 25 HA -0.01 0.14 0.46 -0.51 4.44 4.52 2ju7A5 PRO 25 HB2 -0.00 -0.12 0.03 -0.04 2.28 2.15 2ju7A5 PRO 25 HB3 -0.00 0.15 0.10 -0.04 2.02 2.22 2ju7A5 PRO 25 HG2 0.01 -0.24 0.10 -0.04 2.03 1.86 2ju7A5 PRO 25 HG3 0.00 0.14 0.09 -0.04 2.03 2.21 2ju7A5 PRO 25 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 2ju7A5 PRO 25 HD3 0.00 0.33 0.24 -0.04 3.65 4.18 2ju7A5 GLU 26 H -0.02 0.21 0.16 -0.55 8.60 8.41 2ju7A5 GLU 26 HA -0.03 0.11 0.35 -0.75 4.29 3.97 2ju7A5 GLU 26 HB2 -0.03 0.03 0.17 -0.04 2.09 2.22 2ju7A5 GLU 26 HB3 -0.02 0.04 0.03 -0.04 1.99 2.00 2ju7A5 GLU 26 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.26 2ju7A5 GLU 26 HG3 -0.06 -0.01 -0.04 -0.04 2.34 2.20 2ju7A5 ASP 27 H -0.01 0.10 -0.21 -0.55 8.40 7.73 2ju7A5 ASP 27 HA -0.00 0.08 0.26 -0.75 4.63 4.22 2ju7A5 ASP 27 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 2ju7A5 ASP 27 HB3 -0.00 -0.02 0.06 -0.04 2.70 2.70 2ju7A5 LEU 28 H 0.01 0.13 -0.32 -0.55 8.37 7.64 2ju7A5 LEU 28 HA 0.02 0.08 0.51 -0.75 4.35 4.21 2ju7A5 LEU 28 HB2 0.02 0.10 0.10 -0.04 1.64 1.81 2ju7A5 LEU 28 HB3 0.03 0.03 -0.01 -0.04 1.64 1.64 2ju7A5 LEU 28 HG 0.01 -0.09 0.00 -0.04 1.64 1.53 2ju7A5 LEU 28 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 2ju7A5 LEU 28 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2ju7A5 ILE 29 H 0.02 0.50 -0.20 -0.55 8.25 8.02 2ju7A5 ILE 29 HA 0.06 0.08 0.36 -0.75 4.18 3.93 2ju7A5 ILE 29 HB -0.01 0.10 0.19 -0.04 1.89 2.13 2ju7A5 ILE 29 HG12 0.02 -0.04 -0.10 -0.04 1.49 1.33 2ju7A5 ILE 29 HG13 0.01 0.23 -0.28 -0.04 1.21 1.13 2ju7A5 ILE 29 HG23 0.04 -0.02 0.07 -0.04 0.93 0.97 2ju7A5 ILE 29 HD13 -0.02 -0.10 -0.20 -0.04 0.88 0.52 2ju7A5 GLN 30 H 0.01 0.79 -0.04 -0.55 8.47 8.69 2ju7A5 GLN 30 HA 0.02 -0.03 0.15 -0.75 4.36 3.75 2ju7A5 GLN 30 HB2 0.01 0.13 0.12 -0.04 2.15 2.37 2ju7A5 GLN 30 HB3 0.01 -0.03 0.00 -0.04 2.02 1.96 2ju7A5 GLN 30 HG2 -0.01 0.33 -0.46 -0.04 2.40 2.22 2ju7A5 GLN 30 HG3 -0.01 -0.07 -0.12 -0.04 2.39 2.14 2ju7A5 GLN 30 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.84 2ju7A5 GLN 30 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2ju7A5 LYS 31 H 0.03 0.30 -0.39 -0.55 8.42 7.81 2ju7A5 LYS 31 HA 0.03 0.03 0.55 -0.75 4.32 4.18 2ju7A5 LYS 31 HB2 0.03 0.13 0.13 -0.04 1.87 2.12 2ju7A5 LYS 31 HB3 0.03 -0.03 -0.00 -0.04 1.79 1.74 2ju7A5 LYS 31 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 2ju7A5 LYS 31 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2ju7A5 LYS 31 HD2 0.02 -0.16 0.00 -0.04 1.69 1.51 2ju7A5 LYS 31 HD3 0.02 0.16 0.09 -0.04 1.68 1.91 2ju7A5 LYS 31 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 2ju7A5 LYS 31 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2ju7A5 GLY 32 H 0.06 0.35 -0.23 -0.55 8.43 8.07 2ju7A5 GLY 32 HA2 0.06 0.14 0.71 -0.51 4.01 4.40 2ju7A5 GLY 32 HA3 0.08 -0.02 0.31 -0.51 4.01 3.87 2ju7A5 LYS 33 H 0.11 0.21 -0.28 -0.55 8.42 7.91 2ju7A5 LYS 33 HA 0.22 0.04 0.29 -0.75 4.32 4.12 2ju7A5 LYS 33 HB2 0.49 -0.04 -0.06 -0.04 1.87 2.21 2ju7A5 LYS 33 HB3 0.14 0.10 -0.28 -0.04 1.79 1.71 2ju7A5 LYS 33 HG2 0.15 0.10 0.01 -0.04 1.46 1.68 2ju7A5 LYS 33 HG3 0.37 -0.03 -0.06 -0.04 1.46 1.69 2ju7A5 LYS 33 HD2 0.10 -0.06 -0.08 -0.04 1.69 1.61 2ju7A5 LYS 33 HD3 0.07 0.04 -0.01 -0.04 1.68 1.75 2ju7A5 LYS 33 HE2 0.08 -0.06 0.00 -0.04 2.99 2.97 2ju7A5 LYS 33 HE3 0.10 0.07 0.03 -0.04 2.99 3.15 2ju7A5 ASP 34 H 0.11 0.13 -0.09 -0.55 8.40 8.00 2ju7A5 ASP 34 HA -0.23 0.21 0.67 -0.75 4.63 4.53 2ju7A5 ASP 34 HB2 -0.09 0.04 0.16 -0.04 2.71 2.78 2ju7A5 ASP 34 HB3 -0.07 -0.02 -0.01 -0.04 2.70 2.56 2ju7A5 ILE 35 H 0.09 0.33 -0.47 -0.55 8.25 7.65 2ju7A5 ILE 35 HA -0.04 0.06 0.56 -0.75 4.18 4.01 2ju7A5 ILE 35 HB 0.13 0.03 0.06 -0.04 1.89 2.08 2ju7A5 ILE 35 HG12 0.05 -0.06 -0.28 -0.04 1.49 1.16 2ju7A5 ILE 35 HG13 -0.04 0.05 -0.01 -0.04 1.21 1.17 2ju7A5 ILE 35 HG23 -0.42 -0.01 -0.15 -0.04 0.93 0.30 2ju7A5 ILE 35 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.72 2ju7A5 LYS 36 H -0.04 0.16 0.21 -0.55 8.42 8.19 2ju7A5 LYS 36 HA -0.00 0.05 0.58 -0.75 4.32 4.20 2ju7A5 LYS 36 HB2 -0.03 -0.08 0.22 -0.04 1.87 1.94 2ju7A5 LYS 36 HB3 -0.02 0.27 0.09 -0.04 1.79 2.09 2ju7A5 LYS 36 HG2 -0.05 -0.01 -0.19 -0.04 1.46 1.17 2ju7A5 LYS 36 HG3 -0.04 0.15 0.03 -0.04 1.46 1.55 2ju7A5 LYS 36 HD2 -0.02 -0.10 0.10 -0.04 1.69 1.63 2ju7A5 LYS 36 HD3 -0.03 0.11 0.14 -0.04 1.68 1.86 2ju7A5 LYS 36 HE2 -0.02 -0.09 0.10 -0.04 2.99 2.94 2ju7A5 LYS 36 HE3 -0.05 0.06 0.12 -0.04 2.99 3.07 2ju7A5 GLY 37 H 0.03 0.09 0.20 -0.55 8.43 8.20 2ju7A5 GLY 37 HA2 -0.01 0.15 0.94 -0.51 4.01 4.58 2ju7A5 GLY 37 HA3 0.03 0.55 0.56 -0.51 4.01 4.64 2ju7A5 VAL 38 H 0.02 0.28 0.33 -0.55 8.24 8.32 2ju7A5 VAL 38 HA 0.01 0.08 1.10 -0.75 4.13 4.57 2ju7A5 VAL 38 HB 0.00 -0.05 0.04 -0.04 2.12 2.07 2ju7A5 VAL 38 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 2ju7A5 VAL 38 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 2ju7A5 SER 39 H 0.03 0.55 0.33 -0.55 8.46 8.83 2ju7A5 SER 39 HA 0.01 0.50 1.32 -0.75 4.49 5.57 2ju7A5 SER 39 HB2 0.01 -0.07 0.03 -0.04 3.95 3.88 2ju7A5 SER 39 HB3 0.03 0.26 0.22 -0.04 3.93 4.41 2ju7A5 GLU 40 H 0.00 0.92 0.44 -0.55 8.60 9.41 2ju7A5 GLU 40 HA 0.03 0.21 0.79 -0.75 4.29 4.56 2ju7A5 GLU 40 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2ju7A5 GLU 40 HB3 0.00 0.00 -0.07 -0.04 1.99 1.89 2ju7A5 GLU 40 HG2 0.00 0.04 -0.14 -0.04 2.34 2.20 2ju7A5 GLU 40 HG3 0.01 -0.01 -0.55 -0.04 2.34 1.74 2ju7A5 ILE 41 H 0.02 0.62 0.21 -0.55 8.25 8.56 2ju7A5 ILE 41 HA -0.03 0.48 1.13 -0.75 4.18 5.01 2ju7A5 ILE 41 HB -0.14 -0.17 0.11 -0.04 1.89 1.65 2ju7A5 ILE 41 HG12 -0.08 -0.00 -0.17 -0.04 1.49 1.20 2ju7A5 ILE 41 HG13 -0.10 -0.07 -0.29 -0.04 1.21 0.71 2ju7A5 ILE 41 HG23 0.01 0.00 -0.30 -0.04 0.93 0.60 2ju7A5 ILE 41 HD13 -0.55 -0.00 -0.16 -0.04 0.88 0.13 2ju7A5 VAL 42 H -0.01 0.83 0.40 -0.55 8.24 8.90 2ju7A5 VAL 42 HA 0.03 0.18 0.79 -0.75 4.13 4.39 2ju7A5 VAL 42 HB 0.00 -0.05 0.21 -0.04 2.12 2.24 2ju7A5 VAL 42 HG13 0.03 0.01 -0.15 -0.04 0.97 0.83 2ju7A5 VAL 42 HG23 0.01 0.00 -0.09 -0.04 0.95 0.84 2ju7A5 HIS 43 H -0.00 0.26 -0.10 -0.55 8.41 8.03 2ju7A5 HIS 43 HA -0.12 0.12 0.92 -0.75 4.63 4.79 2ju7A5 HIS 43 HB2 -0.17 -0.08 -0.09 -0.04 3.26 2.87 2ju7A5 HIS 43 HB3 -0.85 0.06 -0.07 -0.04 3.20 2.29 2ju7A5 HIS 43 HD2 -0.14 0.23 -0.32 -0.04 6.97 6.69 2ju7A5 HIS 43 HE1 -0.04 0.14 0.01 -0.04 7.75 7.80 2ju7A5 GLU 44 H 0.10 0.50 0.13 -0.55 8.60 8.77 2ju7A5 GLU 44 HA -0.05 0.12 0.79 -0.75 4.29 4.40 2ju7A5 GLU 44 HB2 0.03 0.29 0.15 -0.04 2.09 2.52 2ju7A5 GLU 44 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 2ju7A5 GLU 44 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 2ju7A5 GLU 44 HG3 0.02 -0.09 -0.38 -0.04 2.34 1.85 2ju7A5 GLY 45 H -0.01 0.16 0.09 -0.55 8.43 8.12 2ju7A5 GLY 45 HA2 0.05 -0.02 0.41 -0.51 4.01 3.94 2ju7A5 GLY 45 HA3 0.03 0.07 0.36 -0.51 4.01 3.96 2ju7A5 LYS 46 H 0.12 0.08 0.19 -0.55 8.42 8.26 2ju7A5 LYS 46 HA 0.06 -0.08 0.48 -0.75 4.32 4.02 2ju7A5 LYS 46 HB2 0.04 0.13 0.22 -0.04 1.87 2.22 2ju7A5 LYS 46 HB3 0.04 0.00 0.15 -0.04 1.79 1.93 2ju7A5 LYS 46 HG2 0.04 -0.05 -0.05 -0.04 1.46 1.36 2ju7A5 LYS 46 HG3 0.04 0.06 -0.43 -0.04 1.46 1.09 2ju7A5 LYS 46 HD2 0.02 0.08 0.01 -0.04 1.69 1.77 2ju7A5 LYS 46 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2ju7A5 LYS 46 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2ju7A5 LYS 46 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 2ju7A5 LYS 47 H 0.05 0.40 -0.83 -0.55 8.42 7.48 2ju7A5 LYS 47 HA 0.04 0.25 0.89 -0.75 4.32 4.75 2ju7A5 LYS 47 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.77 2ju7A5 LYS 47 HB3 0.03 -0.01 -0.01 -0.04 1.79 1.75 2ju7A5 LYS 47 HG2 0.03 0.24 -0.05 -0.04 1.46 1.64 2ju7A5 LYS 47 HG3 0.02 -0.09 0.01 -0.04 1.46 1.36 2ju7A5 LYS 47 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2ju7A5 LYS 47 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2ju7A5 LYS 47 HE2 0.03 0.08 0.03 -0.04 2.99 3.09 2ju7A5 LYS 47 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 2ju7A5 VAL 48 H 0.04 0.91 0.44 -0.55 8.24 9.07 2ju7A5 VAL 48 HA 0.03 0.27 1.14 -0.75 4.13 4.82 2ju7A5 VAL 48 HB 0.03 -0.01 0.09 -0.04 2.12 2.20 2ju7A5 VAL 48 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.68 2ju7A5 VAL 48 HG23 -0.03 -0.03 -0.23 -0.04 0.95 0.62 2ju7A5 LYS 49 H -0.02 0.69 0.37 -0.55 8.42 8.91 2ju7A5 LYS 49 HA -0.15 0.15 1.01 -0.75 4.32 4.58 2ju7A5 LYS 49 HB2 -0.03 -0.09 0.19 -0.04 1.87 1.90 2ju7A5 LYS 49 HB3 -0.06 0.03 -0.05 -0.04 1.79 1.67 2ju7A5 LYS 49 HG2 -0.05 0.01 -0.13 -0.04 1.46 1.24 2ju7A5 LYS 49 HG3 -0.03 0.01 -0.20 -0.04 1.46 1.21 2ju7A5 LYS 49 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2ju7A5 LYS 49 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 2ju7A5 LYS 49 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2ju7A5 LYS 49 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.84 2ju7A5 LEU 50 H -0.19 0.63 0.18 -0.55 8.37 8.43 2ju7A5 LEU 50 HA -0.05 0.11 0.83 -0.75 4.35 4.49 2ju7A5 LEU 50 HB2 -0.14 0.05 0.00 -0.04 1.64 1.51 2ju7A5 LEU 50 HB3 -0.12 -0.07 0.11 -0.04 1.64 1.52 2ju7A5 LEU 50 HG -0.03 -0.04 -0.13 -0.04 1.64 1.40 2ju7A5 LEU 50 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 2ju7A5 LEU 50 HD23 -0.02 -0.02 -0.26 -0.04 0.89 0.55 2ju7A5 THR 51 H -0.02 0.76 0.33 -0.55 8.28 8.81 2ju7A5 THR 51 HA 0.02 0.19 1.13 -0.75 4.39 4.97 2ju7A5 THR 51 HB 0.01 -0.09 0.17 -0.04 4.32 4.36 2ju7A5 THR 51 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 2ju7A5 ILE 52 H 0.01 0.81 0.24 -0.55 8.25 8.77 2ju7A5 ILE 52 HA 0.02 0.45 1.16 -0.75 4.18 5.06 2ju7A5 ILE 52 HB 0.01 0.10 0.03 -0.04 1.89 1.99 2ju7A5 ILE 52 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 2ju7A5 ILE 52 HG13 0.00 -0.07 -0.32 -0.04 1.21 0.78 2ju7A5 ILE 52 HG23 0.04 -0.03 -0.24 -0.04 0.93 0.67 2ju7A5 ILE 52 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2ju7A5 THR 53 H 0.03 0.72 0.31 -0.55 8.28 8.80 2ju7A5 THR 53 HA 0.04 0.11 0.91 -0.75 4.39 4.70 2ju7A5 THR 53 HB 0.01 -0.17 0.17 -0.04 4.32 4.29 2ju7A5 THR 53 HG23 0.00 0.01 -0.31 -0.04 1.22 0.88 2ju7A5 TYR 54 H 0.12 0.93 0.23 -0.55 8.29 9.01 2ju7A5 TYR 54 HA -0.01 0.10 0.85 -0.75 4.56 4.75 2ju7A5 TYR 54 HB2 0.00 -0.04 -0.06 -0.04 3.06 2.92 2ju7A5 TYR 54 HB3 -0.00 0.10 0.15 -0.04 2.98 3.18 2ju7A5 TYR 54 HD2 -0.00 -0.02 0.02 -0.04 7.15 7.12 2ju7A5 TYR 54 HE2 0.01 -0.01 0.02 -0.04 6.85 6.83 2ju7A5 GLY 55 H -0.25 0.21 -0.14 -0.55 8.43 7.70 2ju7A5 GLY 55 HA2 -0.23 0.06 0.31 -0.51 4.01 3.64 2ju7A5 GLY 55 HA3 -0.45 0.03 0.34 -0.51 4.01 3.41 2ju7A5 SER 56 H -0.12 0.20 0.41 -0.55 8.46 8.41 2ju7A5 SER 56 HA -0.03 0.16 0.77 -0.75 4.49 4.63 2ju7A5 SER 56 HB2 -0.03 -0.03 0.04 -0.04 3.95 3.89 2ju7A5 SER 56 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2ju7A5 LYS 57 H 0.04 0.57 0.22 -0.55 8.42 8.70 2ju7A5 LYS 57 HA 0.03 0.13 0.77 -0.75 4.32 4.49 2ju7A5 LYS 57 HB2 0.11 -0.03 0.09 -0.04 1.87 2.00 2ju7A5 LYS 57 HB3 0.09 0.03 -0.09 -0.04 1.79 1.77 2ju7A5 LYS 57 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 2ju7A5 LYS 57 HG3 0.04 0.04 -0.03 -0.04 1.46 1.47 2ju7A5 LYS 57 HD2 0.02 -0.09 0.13 -0.04 1.69 1.70 2ju7A5 LYS 57 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2ju7A5 LYS 57 HE2 -0.02 -0.04 -0.46 -0.04 2.99 2.43 2ju7A5 LYS 57 HE3 -0.06 0.07 0.01 -0.04 2.99 2.97 2ju7A5 VAL 58 H 0.02 0.19 0.15 -0.55 8.24 8.05 2ju7A5 VAL 58 HA 0.03 0.13 1.07 -0.75 4.13 4.61 2ju7A5 VAL 58 HB 0.03 -0.02 0.09 -0.04 2.12 2.18 2ju7A5 VAL 58 HG13 0.03 -0.00 -0.35 -0.04 0.97 0.61 2ju7A5 VAL 58 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 2ju7A5 ILE 59 H -0.00 0.95 0.37 -0.55 8.25 9.02 2ju7A5 ILE 59 HA -0.24 0.09 0.82 -0.75 4.18 4.10 2ju7A5 ILE 59 HB -0.07 0.04 -0.13 -0.04 1.89 1.69 2ju7A5 ILE 59 HG12 -0.01 -0.13 -0.02 -0.04 1.49 1.29 2ju7A5 ILE 59 HG13 -0.03 -0.02 -0.32 -0.04 1.21 0.80 2ju7A5 ILE 59 HG23 0.01 0.08 -0.10 -0.04 0.93 0.88 2ju7A5 ILE 59 HD13 0.02 0.02 -0.29 -0.04 0.88 0.59 2ju7A5 HIS 60 H -0.71 0.22 0.17 -0.55 8.41 7.54 2ju7A5 HIS 60 HA -0.05 0.27 1.11 -0.75 4.63 5.21 2ju7A5 HIS 60 HB2 -0.05 -0.02 -0.01 -0.04 3.26 3.15 2ju7A5 HIS 60 HB3 -0.03 -0.00 0.01 -0.04 3.20 3.14 2ju7A5 HIS 60 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.93 2ju7A5 HIS 60 HE1 -0.00 -0.01 0.05 -0.04 7.75 7.75 2ju7A5 ASN 61 H -0.07 1.00 0.31 -0.55 8.53 9.23 2ju7A5 ASN 61 HA -0.16 0.20 0.99 -0.75 4.76 5.04 2ju7A5 ASN 61 HB2 -0.34 -0.07 0.16 -0.04 2.88 2.59 2ju7A5 ASN 61 HB3 -0.47 0.03 -0.00 -0.04 2.79 2.30 2ju7A5 ASN 61 HD21 0.05 0.07 -0.17 -0.04 7.03 6.93 2ju7A5 ASN 61 HD22 0.06 -0.06 -0.13 -0.04 7.74 7.57 2ju7A5 GLU 62 H -0.21 0.24 0.13 -0.55 8.60 8.22 2ju7A5 GLU 62 HA -0.33 0.36 1.33 -0.75 4.29 4.90 2ju7A5 GLU 62 HB2 -0.11 -0.06 0.02 -0.04 2.09 1.90 2ju7A5 GLU 62 HB3 -0.09 -0.01 0.12 -0.04 1.99 1.97 2ju7A5 GLU 62 HG2 -0.02 -0.03 -0.38 -0.04 2.34 1.87 2ju7A5 GLU 62 HG3 -0.05 0.07 -0.21 -0.04 2.34 2.10 2ju7A5 PHE 63 H -0.17 0.82 0.39 -0.55 8.34 8.83 2ju7A5 PHE 63 HA -0.01 0.15 0.91 -0.75 4.62 4.92 2ju7A5 PHE 63 HB2 -0.02 -0.04 -0.08 -0.04 3.15 2.96 2ju7A5 PHE 63 HB3 -0.02 0.03 -0.02 -0.04 3.06 3.00 2ju7A5 PHE 63 HD2 -0.02 0.03 -0.20 -0.04 7.28 7.06 2ju7A5 PHE 63 HE2 -0.01 0.16 -0.16 -0.04 7.38 7.34 2ju7A5 PHE 63 HZ -0.01 -0.04 -0.11 -0.04 7.32 7.12 2ju7A5 THR 64 H 0.14 0.19 0.09 -0.55 8.28 8.16 2ju7A5 THR 64 HA 0.07 0.58 1.01 -0.75 4.39 5.30 2ju7A5 THR 64 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 2ju7A5 THR 64 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 2ju7A5 LEU 65 H 0.04 0.56 0.25 -0.55 8.37 8.67 2ju7A5 LEU 65 HA -0.00 0.04 0.44 -0.75 4.35 4.08 2ju7A5 LEU 65 HB2 0.01 0.06 0.11 -0.04 1.64 1.78 2ju7A5 LEU 65 HB3 -0.01 -0.20 0.20 -0.04 1.64 1.59 2ju7A5 LEU 65 HG 0.04 -0.08 0.36 -0.04 1.64 1.92 2ju7A5 LEU 65 HD13 0.05 -0.03 0.06 -0.04 0.93 0.97 2ju7A5 LEU 65 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 2ju7A5 GLY 66 H -0.02 0.73 0.67 -0.55 8.43 9.27 2ju7A5 GLY 66 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.74 2ju7A5 GLY 66 HA3 -0.00 0.07 0.54 -0.51 4.01 4.10 2ju7A5 GLU 67 H -0.01 0.38 0.17 -0.55 8.60 8.59 2ju7A5 GLU 67 HA 0.00 0.14 0.89 -0.75 4.29 4.57 2ju7A5 GLU 67 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 2ju7A5 GLU 67 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2ju7A5 GLU 67 HG2 0.01 0.12 -0.58 -0.04 2.34 1.86 2ju7A5 GLU 67 HG3 0.02 -0.08 -0.14 -0.04 2.34 2.10 2ju7A5 GLU 68 H 0.00 0.15 0.16 -0.55 8.60 8.37 2ju7A5 GLU 68 HA -0.04 0.11 0.71 -0.75 4.29 4.32 2ju7A5 GLU 68 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 2ju7A5 GLU 68 HB3 0.00 0.00 0.11 -0.04 1.99 2.07 2ju7A5 GLU 68 HG2 -0.02 0.01 -0.20 -0.04 2.34 2.08 2ju7A5 GLU 68 HG3 -0.01 -0.03 -0.18 -0.04 2.34 2.08 2ju7A5 CYS 69 H -0.07 0.67 0.41 -0.55 8.50 8.95 2ju7A5 CYS 69 HA 0.05 0.13 0.86 -0.75 4.58 4.87 2ju7A5 CYS 69 HB2 0.01 0.00 0.07 -0.04 2.97 3.01 2ju7A5 CYS 69 HB3 0.35 0.16 0.19 -0.04 2.97 3.63 2ju7A5 GLU 70 H 0.11 0.18 0.19 -0.55 8.60 8.54 2ju7A5 GLU 70 HA -0.03 0.32 0.75 -0.75 4.29 4.57 2ju7A5 GLU 70 HB2 0.01 -0.05 -0.17 -0.04 2.09 1.83 2ju7A5 GLU 70 HB3 0.03 -0.01 -0.03 -0.04 1.99 1.93 2ju7A5 GLU 70 HG2 0.10 -0.00 0.06 -0.04 2.34 2.47 2ju7A5 GLU 70 HG3 0.07 -0.00 -0.33 -0.04 2.34 2.04 2ju7A5 LEU 71 H -0.03 0.69 0.42 -0.55 8.37 8.91 2ju7A5 LEU 71 HA 0.26 0.14 0.75 -0.75 4.35 4.74 2ju7A5 LEU 71 HB2 -0.03 -0.07 0.04 -0.04 1.64 1.54 2ju7A5 LEU 71 HB3 0.06 0.03 -0.10 -0.04 1.64 1.59 2ju7A5 LEU 71 HG -0.17 0.28 0.06 -0.04 1.64 1.77 2ju7A5 LEU 71 HD13 -0.15 -0.03 -0.18 -0.04 0.93 0.53 2ju7A5 LEU 71 HD23 -0.29 -0.00 -0.30 -0.04 0.89 0.26 2ju7A5 GLU 72 H 0.11 0.19 0.07 -0.55 8.60 8.42 2ju7A5 GLU 72 HA 0.01 0.23 0.71 -0.75 4.29 4.49 2ju7A5 GLU 72 HB2 -0.03 0.08 0.04 -0.04 2.09 2.14 2ju7A5 GLU 72 HB3 -0.05 -0.07 -0.05 -0.04 1.99 1.78 2ju7A5 GLU 72 HG2 -0.06 0.04 -0.12 -0.04 2.34 2.15 2ju7A5 GLU 72 HG3 -0.06 0.16 -0.07 -0.04 2.34 2.32 2ju7A5 THR 73 H 0.00 0.33 -0.06 -0.55 8.28 8.01 2ju7A5 THR 73 HA 0.06 0.19 0.44 -0.75 4.39 4.33 2ju7A5 THR 73 HB 0.06 -0.17 0.11 -0.04 4.32 4.28 2ju7A5 THR 73 HG23 0.07 0.06 -0.10 -0.04 1.22 1.21 2ju7A5 MET 74 H 0.04 0.15 0.07 -0.55 8.47 8.18 2ju7A5 MET 74 HA -0.17 0.18 0.35 -0.75 4.52 4.13 2ju7A5 MET 74 HB2 -0.05 -0.02 0.05 -0.04 2.15 2.09 2ju7A5 MET 74 HB3 -0.15 -0.02 -0.03 -0.04 2.03 1.79 2ju7A5 MET 74 HG2 -0.86 0.05 0.03 -0.04 2.63 1.80 2ju7A5 MET 74 HG3 -0.29 0.02 0.02 -0.04 2.56 2.27 2ju7A5 MET 74 HE3 0.12 0.00 0.03 -0.04 2.10 2.21 2ju7A5 THR 75 H -0.05 -0.13 -0.39 -0.55 8.28 7.16 2ju7A5 THR 75 HA -0.10 0.24 0.75 -0.75 4.39 4.52 2ju7A5 THR 75 HB -0.01 0.06 -0.07 -0.04 4.32 4.25 2ju7A5 THR 75 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.08 2ju7A5 GLY 76 H -0.02 -0.15 -0.18 -0.55 8.43 7.53 2ju7A5 GLY 76 HA2 -0.03 0.13 0.15 -0.51 4.01 3.74 2ju7A5 GLY 76 HA3 -0.01 0.24 0.81 -0.51 4.01 4.55 2ju7A5 GLU 77 H -0.01 -0.06 0.03 -0.55 8.60 8.02 2ju7A5 GLU 77 HA 0.00 0.14 0.48 -0.75 4.29 4.15 2ju7A5 GLU 77 HB2 0.00 0.01 0.03 -0.04 2.09 2.08 2ju7A5 GLU 77 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 2ju7A5 GLU 77 HG2 -0.00 0.15 -0.04 -0.04 2.34 2.41 2ju7A5 GLU 77 HG3 0.00 -0.02 0.08 -0.04 2.34 2.37 2ju7A5 LYS 78 H 0.00 0.11 0.20 -0.55 8.42 8.19 2ju7A5 LYS 78 HA 0.01 0.53 0.69 -0.75 4.32 4.79 2ju7A5 LYS 78 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2ju7A5 LYS 78 HB3 0.03 -0.03 -0.09 -0.04 1.79 1.66 2ju7A5 LYS 78 HG2 0.01 -0.05 0.13 -0.04 1.46 1.51 2ju7A5 LYS 78 HG3 0.03 -0.00 0.01 -0.04 1.46 1.47 2ju7A5 LYS 78 HD2 0.01 0.00 -0.26 -0.04 1.69 1.41 2ju7A5 LYS 78 HD3 0.01 0.08 -0.01 -0.04 1.68 1.73 2ju7A5 LYS 78 HE2 0.07 -0.04 -0.21 -0.04 2.99 2.77 2ju7A5 LYS 78 HE3 0.08 0.06 -0.04 -0.04 2.99 3.04 2ju7A5 VAL 79 H -0.04 0.38 0.36 -0.55 8.24 8.39 2ju7A5 VAL 79 HA -0.10 0.16 0.84 -0.75 4.13 4.28 2ju7A5 VAL 79 HB -0.13 0.05 0.03 -0.04 2.12 2.04 2ju7A5 VAL 79 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 2ju7A5 VAL 79 HG23 -0.58 -0.01 -0.28 -0.04 0.95 0.03 2ju7A5 LYS 80 H -0.19 0.16 0.15 -0.55 8.42 7.98 2ju7A5 LYS 80 HA -0.13 0.20 0.56 -0.75 4.32 4.21 2ju7A5 LYS 80 HB2 -0.05 -0.02 0.12 -0.04 1.87 1.88 2ju7A5 LYS 80 HB3 -0.05 0.02 -0.08 -0.04 1.79 1.64 2ju7A5 LYS 80 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.23 2ju7A5 LYS 80 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.37 2ju7A5 LYS 80 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2ju7A5 LYS 80 HD3 0.00 0.02 -0.05 -0.04 1.68 1.61 2ju7A5 LYS 80 HE2 0.02 0.01 0.01 -0.04 2.99 2.98 2ju7A5 LYS 80 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 2ju7A5 ALA 81 H -0.18 0.89 0.45 -0.55 8.40 9.01 2ju7A5 ALA 81 HA -0.08 0.10 0.58 -0.75 4.34 4.19 2ju7A5 ALA 81 HB3 -0.25 0.01 -0.15 -0.04 1.41 0.98 2ju7A5 VAL 82 H -0.01 0.33 0.18 -0.55 8.24 8.19 2ju7A5 VAL 82 HA -0.07 0.31 0.91 -0.75 4.13 4.53 2ju7A5 VAL 82 HB -0.00 0.02 0.20 -0.04 2.12 2.29 2ju7A5 VAL 82 HG13 -0.02 -0.00 -0.40 -0.04 0.97 0.50 2ju7A5 VAL 82 HG23 -0.00 -0.03 -0.14 -0.04 0.95 0.74 2ju7A5 VAL 83 H -0.13 0.49 0.32 -0.55 8.24 8.36 2ju7A5 VAL 83 HA -0.12 0.15 0.80 -0.75 4.13 4.20 2ju7A5 VAL 83 HB -0.28 -0.01 -0.19 -0.04 2.12 1.60 2ju7A5 VAL 83 HG13 -0.66 0.04 -0.05 -0.04 0.97 0.26 2ju7A5 VAL 83 HG23 -0.08 0.00 -0.32 -0.04 0.95 0.50 2ju7A5 LYS 84 H -0.08 0.81 0.29 -0.55 8.42 8.88 2ju7A5 LYS 84 HA -0.04 -0.04 1.01 -0.75 4.32 4.50 2ju7A5 LYS 84 HB2 -0.05 0.11 0.23 -0.04 1.87 2.12 2ju7A5 LYS 84 HB3 -0.04 0.02 0.08 -0.04 1.79 1.80 2ju7A5 LYS 84 HG2 -0.04 -0.01 -0.11 -0.04 1.46 1.27 2ju7A5 LYS 84 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2ju7A5 LYS 84 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2ju7A5 LYS 84 HD3 -0.02 -0.07 0.09 -0.04 1.68 1.64 2ju7A5 LYS 84 HE2 -0.02 -0.01 -0.10 -0.04 2.99 2.82 2ju7A5 LYS 84 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.92 2ju7A5 MET 85 H -0.04 0.22 0.22 -0.55 8.47 8.32 2ju7A5 MET 85 HA -0.11 0.42 1.11 -0.75 4.52 5.19 2ju7A5 MET 85 HB2 -0.14 0.06 -0.06 -0.04 2.15 1.97 2ju7A5 MET 85 HB3 -0.05 -0.02 0.08 -0.04 2.03 2.00 2ju7A5 MET 85 HG2 -0.12 0.05 -0.10 -0.04 2.63 2.41 2ju7A5 MET 85 HG3 -0.06 0.01 -0.49 -0.04 2.56 1.99 2ju7A5 MET 85 HE3 -0.67 0.05 -0.20 -0.04 2.10 1.23 2ju7A5 GLU 86 H -0.10 0.65 0.33 -0.55 8.60 8.93 2ju7A5 GLU 86 HA -0.02 0.17 0.54 -0.75 4.29 4.22 2ju7A5 GLU 86 HB2 -0.05 0.07 0.09 -0.04 2.09 2.16 2ju7A5 GLU 86 HB3 -0.07 -0.12 0.20 -0.04 1.99 1.96 2ju7A5 GLU 86 HG2 -0.03 0.05 0.01 -0.04 2.34 2.33 2ju7A5 GLU 86 HG3 -0.02 -0.13 -0.10 -0.04 2.34 2.05 2ju7A5 GLY 87 H -0.06 -0.03 0.03 -0.55 8.43 7.81 2ju7A5 GLY 87 HA2 0.12 0.05 0.30 -0.51 4.01 3.98 2ju7A5 GLY 87 HA3 0.07 0.33 0.87 -0.51 4.01 4.78 2ju7A5 ASP 88 H 0.01 0.20 -0.21 -0.55 8.40 7.86 2ju7A5 ASP 88 HA 0.10 0.24 0.64 -0.75 4.63 4.86 2ju7A5 ASP 88 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 2ju7A5 ASP 88 HB3 -0.00 -0.04 0.06 -0.04 2.70 2.67 2ju7A5 ASN 89 H -0.04 -0.16 -1.22 -0.55 8.53 6.55 2ju7A5 ASN 89 HA -0.38 0.01 0.13 -0.75 4.76 3.77 2ju7A5 ASN 89 HB2 0.09 0.42 -0.07 -0.04 2.88 3.27 2ju7A5 ASN 89 HB3 0.22 -0.11 0.11 -0.04 2.79 2.97 2ju7A5 ASN 89 HD21 0.19 -0.02 -0.57 -0.04 7.03 6.59 2ju7A5 ASN 89 HD22 0.42 0.20 -0.19 -0.04 7.74 8.12 2ju7A5 LYS 90 H -0.23 -0.17 -0.07 -0.55 8.42 7.39 2ju7A5 LYS 90 HA -0.42 0.36 1.23 -0.75 4.32 4.74 2ju7A5 LYS 90 HB2 -0.13 -0.02 0.02 -0.04 1.87 1.69 2ju7A5 LYS 90 HB3 -0.15 0.09 0.04 -0.04 1.79 1.73 2ju7A5 LYS 90 HG2 -0.12 0.32 -0.63 -0.04 1.46 0.99 2ju7A5 LYS 90 HG3 -0.11 -0.34 -0.06 -0.04 1.46 0.91 2ju7A5 LYS 90 HD2 -0.04 -0.08 -0.05 -0.04 1.69 1.48 2ju7A5 LYS 90 HD3 -0.06 0.04 -0.05 -0.04 1.68 1.57 2ju7A5 LYS 90 HE2 -0.05 0.02 -0.11 -0.04 2.99 2.81 2ju7A5 LYS 90 HE3 -0.02 0.12 -0.06 -0.04 2.99 2.99 2ju7A5 MET 91 H -0.35 0.69 0.31 -0.55 8.47 8.57 2ju7A5 MET 91 HA -0.15 0.42 1.29 -0.75 4.52 5.33 2ju7A5 MET 91 HB2 -0.12 -0.03 0.06 -0.04 2.15 2.02 2ju7A5 MET 91 HB3 -0.09 0.02 -0.10 -0.04 2.03 1.82 2ju7A5 MET 91 HG2 -0.20 -0.04 -0.24 -0.04 2.63 2.11 2ju7A5 MET 91 HG3 -0.40 -0.04 -0.27 -0.04 2.56 1.81 2ju7A5 MET 91 HE3 0.16 0.01 -0.14 -0.04 2.10 2.09 2ju7A5 VAL 92 H -0.10 0.69 0.34 -0.55 8.24 8.62 2ju7A5 VAL 92 HA -0.08 0.30 1.22 -0.75 4.13 4.81 2ju7A5 VAL 92 HB -0.05 -0.04 0.11 -0.04 2.12 2.10 2ju7A5 VAL 92 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 2ju7A5 VAL 92 HG23 -0.08 0.00 -0.19 -0.04 0.95 0.64 2ju7A5 THR 93 H -0.07 0.62 0.36 -0.55 8.28 8.64 2ju7A5 THR 93 HA -0.07 0.32 1.28 -0.75 4.39 5.16 2ju7A5 THR 93 HB -0.18 -0.11 -0.34 -0.04 4.32 3.65 2ju7A5 THR 93 HG23 -0.17 -0.01 -0.11 -0.04 1.22 0.89 2ju7A5 THR 94 H -0.02 0.51 0.31 -0.55 8.28 8.53 2ju7A5 THR 94 HA 0.03 0.22 1.13 -0.75 4.39 5.02 2ju7A5 THR 94 HB 0.01 -0.02 0.17 -0.04 4.32 4.44 2ju7A5 THR 94 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 2ju7A5 PHE 95 H 0.11 0.83 0.41 -0.55 8.34 9.14 2ju7A5 PHE 95 HA -0.03 0.12 0.82 -0.75 4.62 4.78 2ju7A5 PHE 95 HB2 -0.03 -0.02 -0.10 -0.04 3.15 2.95 2ju7A5 PHE 95 HB3 -0.02 0.02 0.02 -0.04 3.06 3.05 2ju7A5 PHE 95 HD2 -0.02 -0.01 0.10 -0.04 7.28 7.30 2ju7A5 PHE 95 HE2 -0.02 -0.01 0.07 -0.04 7.38 7.37 2ju7A5 PHE 95 HZ -0.02 -0.02 0.07 -0.04 7.32 7.31 2ju7A5 LYS 96 H -1.09 0.18 0.17 -0.55 8.42 7.12 2ju7A5 LYS 96 HA -0.32 0.03 0.46 -0.75 4.32 3.73 2ju7A5 LYS 96 HB2 -0.89 0.03 0.20 -0.04 1.87 1.17 2ju7A5 LYS 96 HB3 -1.05 0.02 0.20 -0.04 1.79 0.91 2ju7A5 LYS 96 HG2 -0.24 0.01 -0.09 -0.04 1.46 1.10 2ju7A5 LYS 96 HG3 -0.25 0.00 0.04 -0.04 1.46 1.22 2ju7A5 LYS 96 HD2 -0.27 0.01 0.05 -0.04 1.69 1.44 2ju7A5 LYS 96 HD3 -0.14 0.02 0.02 -0.04 1.68 1.53 2ju7A5 LYS 96 HE2 -0.30 -0.02 0.08 -0.04 2.99 2.70 2ju7A5 LYS 96 HE3 -0.10 0.02 0.04 -0.04 2.99 2.90 2ju7A5 GLY 97 H -0.12 0.14 0.32 -0.55 8.43 8.21 2ju7A5 GLY 97 HA2 -0.05 0.01 0.38 -0.51 4.01 3.85 2ju7A5 GLY 97 HA3 -0.07 0.01 0.46 -0.51 4.01 3.91 2ju7A5 ILE 98 H -0.04 0.53 -0.82 -0.55 8.25 7.37 2ju7A5 ILE 98 HA 0.08 0.63 1.05 -0.75 4.18 5.19 2ju7A5 ILE 98 HB 0.31 -0.17 0.00 -0.04 1.89 1.98 2ju7A5 ILE 98 HG12 0.02 0.38 -0.28 -0.04 1.49 1.57 2ju7A5 ILE 98 HG13 0.45 -0.06 -0.10 -0.04 1.21 1.46 2ju7A5 ILE 98 HG23 0.19 0.00 -0.18 -0.04 0.93 0.90 2ju7A5 ILE 98 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 2ju7A5 LYS 99 H 0.07 0.30 0.25 -0.55 8.42 8.48 2ju7A5 LYS 99 HA 0.03 0.23 1.19 -0.75 4.32 5.02 2ju7A5 LYS 99 HB2 0.02 -0.00 -0.07 -0.04 1.87 1.78 2ju7A5 LYS 99 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 2ju7A5 LYS 99 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 2ju7A5 LYS 99 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 2ju7A5 LYS 99 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.57 2ju7A5 LYS 99 HD3 0.00 -0.01 -0.06 -0.04 1.68 1.58 2ju7A5 LYS 99 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 2ju7A5 LYS 99 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.89 2ju7A5 SER 100 H 0.01 0.67 0.32 -0.55 8.46 8.91 2ju7A5 SER 100 HA -0.01 0.39 1.14 -0.75 4.49 5.26 2ju7A5 SER 100 HB2 -0.04 -0.08 0.14 -0.04 3.95 3.93 2ju7A5 SER 100 HB3 -0.03 -0.01 -0.07 -0.04 3.93 3.78 2ju7A5 VAL 101 H -0.05 0.83 0.38 -0.55 8.24 8.86 2ju7A5 VAL 101 HA -0.06 0.13 1.07 -0.75 4.13 4.51 2ju7A5 VAL 101 HB -0.04 -0.02 0.21 -0.04 2.12 2.23 2ju7A5 VAL 101 HG13 -0.05 -0.00 -0.18 -0.04 0.97 0.70 2ju7A5 VAL 101 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 2ju7A5 THR 102 H -0.10 0.66 0.27 -0.55 8.28 8.57 2ju7A5 THR 102 HA -0.07 0.38 1.17 -0.75 4.39 5.12 2ju7A5 THR 102 HB -0.12 -0.04 0.21 -0.04 4.32 4.32 2ju7A5 THR 102 HG23 0.09 -0.01 -0.17 -0.04 1.22 1.09 2ju7A5 GLU 103 H -0.06 0.60 0.25 -0.55 8.60 8.85 2ju7A5 GLU 103 HA -0.28 0.10 1.06 -0.75 4.29 4.41 2ju7A5 GLU 103 HB2 -0.09 -0.04 -0.14 -0.04 2.09 1.78 2ju7A5 GLU 103 HB3 -0.04 0.00 0.11 -0.04 1.99 2.02 2ju7A5 GLU 103 HG2 -0.03 0.11 -0.42 -0.04 2.34 1.96 2ju7A5 GLU 103 HG3 -0.08 -0.06 -0.10 -0.04 2.34 2.06 2ju7A5 PHE 104 H -0.44 0.80 0.20 -0.55 8.34 8.35 2ju7A5 PHE 104 HA -0.13 0.11 0.86 -0.75 4.62 4.70 2ju7A5 PHE 104 HB2 -0.07 -0.02 0.15 -0.04 3.15 3.17 2ju7A5 PHE 104 HB3 -0.19 0.01 -0.10 -0.04 3.06 2.74 2ju7A5 PHE 104 HD2 -0.18 -0.09 -0.18 -0.04 7.28 6.79 2ju7A5 PHE 104 HE2 -0.18 -0.04 -0.16 -0.04 7.38 6.96 2ju7A5 PHE 104 HZ -0.13 -0.00 -0.16 -0.04 7.32 6.98 2ju7A5 ASN 105 H 0.11 0.60 0.10 -0.55 8.53 8.79 2ju7A5 ASN 105 HA 0.08 0.17 0.97 -0.75 4.76 5.23 2ju7A5 ASN 105 HB2 0.03 -0.02 -0.16 -0.04 2.88 2.70 2ju7A5 ASN 105 HB3 0.05 0.02 0.16 -0.04 2.79 2.98 2ju7A5 ASN 105 HD21 0.02 0.03 -0.06 -0.04 7.03 6.97 2ju7A5 ASN 105 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 2ju7A5 GLY 106 H 0.10 0.18 0.10 -0.55 8.43 8.26 2ju7A5 GLY 106 HA2 0.08 0.04 0.41 -0.51 4.01 4.03 2ju7A5 GLY 106 HA3 0.07 0.04 0.66 -0.51 4.01 4.27 2ju7A5 ASP 107 H 0.11 0.19 0.30 -0.55 8.40 8.44 2ju7A5 ASP 107 HA 0.31 0.20 0.51 -0.75 4.63 4.89 2ju7A5 ASP 107 HB2 -0.02 -0.07 0.18 -0.04 2.71 2.75 2ju7A5 ASP 107 HB3 0.04 0.26 -0.15 -0.04 2.70 2.81 2ju7A5 THR 108 H 0.14 0.42 0.19 -0.55 8.28 8.48 2ju7A5 THR 108 HA 0.20 0.15 1.06 -0.75 4.39 5.05 2ju7A5 THR 108 HB 0.06 -0.00 0.11 -0.04 4.32 4.45 2ju7A5 THR 108 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 2ju7A5 ILE 109 H 0.08 1.00 0.43 -0.55 8.25 9.21 2ju7A5 ILE 109 HA 0.06 0.25 0.93 -0.75 4.18 4.67 2ju7A5 ILE 109 HB -0.07 -0.01 0.07 -0.04 1.89 1.84 2ju7A5 ILE 109 HG12 -0.51 -0.03 -0.22 -0.04 1.49 0.69 2ju7A5 ILE 109 HG13 -0.59 0.03 -0.21 -0.04 1.21 0.39 2ju7A5 ILE 109 HG23 0.12 -0.02 -0.30 -0.04 0.93 0.68 2ju7A5 ILE 109 HD13 -1.16 -0.00 -0.21 -0.04 0.88 -0.53 2ju7A5 THR 110 H 0.03 0.52 0.34 -0.55 8.28 8.63 2ju7A5 THR 110 HA -0.02 0.42 1.20 -0.75 4.39 5.24 2ju7A5 THR 110 HB -0.01 -0.06 0.19 -0.04 4.32 4.40 2ju7A5 THR 110 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2ju7A5 ASN 111 H -0.07 0.58 0.26 -0.55 8.53 8.75 2ju7A5 ASN 111 HA -0.08 0.40 1.19 -0.75 4.76 5.52 2ju7A5 ASN 111 HB2 -0.07 -0.01 -0.02 -0.04 2.88 2.73 2ju7A5 ASN 111 HB3 -0.18 -0.04 0.12 -0.04 2.79 2.65 2ju7A5 ASN 111 HD21 -0.06 0.01 -0.15 -0.04 7.03 6.79 2ju7A5 ASN 111 HD22 -0.09 -0.04 -0.21 -0.04 7.74 7.35 2ju7A5 THR 112 H -0.10 0.85 0.36 -0.55 8.28 8.84 2ju7A5 THR 112 HA -0.15 0.28 1.29 -0.75 4.39 5.06 2ju7A5 THR 112 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 2ju7A5 THR 112 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 2ju7A5 MET 113 H -0.18 0.84 0.41 -0.55 8.47 8.99 2ju7A5 MET 113 HA 0.04 0.38 1.10 -0.75 4.52 5.29 2ju7A5 MET 113 HB2 -0.27 -0.02 0.00 -0.04 2.15 1.82 2ju7A5 MET 113 HB3 0.38 -0.06 -0.13 -0.04 2.03 2.18 2ju7A5 MET 113 HG2 0.21 0.01 -0.14 -0.04 2.63 2.67 2ju7A5 MET 113 HG3 0.00 -0.01 -0.15 -0.04 2.56 2.37 2ju7A5 MET 113 HE3 0.10 0.01 -0.17 -0.04 2.10 2.00 2ju7A5 THR 114 H 0.14 0.23 0.20 -0.55 8.28 8.30 2ju7A5 THR 114 HA 0.16 0.29 1.09 -0.75 4.39 5.18 2ju7A5 THR 114 HB 0.06 -0.17 0.20 -0.04 4.32 4.38 2ju7A5 THR 114 HG23 0.05 0.02 -0.23 -0.04 1.22 1.02 2ju7A5 LEU 115 H 0.17 0.54 0.12 -0.55 8.37 8.66 2ju7A5 LEU 115 HA 0.02 0.25 0.97 -0.75 4.35 4.84 2ju7A5 LEU 115 HB2 -0.01 -0.09 -0.06 -0.04 1.64 1.43 2ju7A5 LEU 115 HB3 -0.09 -0.07 0.10 -0.04 1.64 1.54 2ju7A5 LEU 115 HG -0.25 0.04 -0.06 -0.04 1.64 1.33 2ju7A5 LEU 115 HD13 -1.02 -0.03 -0.10 -0.04 0.93 -0.25 2ju7A5 LEU 115 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.61 2ju7A5 GLY 116 H -0.01 0.36 0.05 -0.55 8.43 8.28 2ju7A5 GLY 116 HA2 -0.02 0.06 0.41 -0.51 4.01 3.94 2ju7A5 GLY 116 HA3 -0.02 -0.00 0.56 -0.51 4.01 4.04 2ju7A5 ASP 117 H 0.00 0.19 0.41 -0.55 8.40 8.46 2ju7A5 ASP 117 HA 0.01 0.21 0.76 -0.75 4.63 4.87 2ju7A5 ASP 117 HB2 0.01 -0.00 0.14 -0.04 2.71 2.81 2ju7A5 ASP 117 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 2ju7A5 ILE 118 H 0.03 0.71 0.20 -0.55 8.25 8.65 2ju7A5 ILE 118 HA 0.05 0.11 0.60 -0.75 4.18 4.18 2ju7A5 ILE 118 HB 0.08 -0.11 -0.01 -0.04 1.89 1.81 2ju7A5 ILE 118 HG12 0.11 0.05 -0.14 -0.04 1.49 1.47 2ju7A5 ILE 118 HG13 0.18 -0.29 0.12 -0.04 1.21 1.17 2ju7A5 ILE 118 HG23 0.01 0.09 -0.01 -0.04 0.93 0.98 2ju7A5 ILE 118 HD13 0.42 -0.04 -0.42 -0.04 0.88 0.81 2ju7A5 VAL 119 H 0.08 0.15 0.18 -0.55 8.24 8.09 2ju7A5 VAL 119 HA 0.13 0.29 1.12 -0.75 4.13 4.91 2ju7A5 VAL 119 HB 0.06 0.07 -0.02 -0.04 2.12 2.19 2ju7A5 VAL 119 HG13 0.05 -0.02 0.12 -0.04 0.97 1.08 2ju7A5 VAL 119 HG23 0.06 0.00 -0.16 -0.04 0.95 0.82 2ju7A5 TYR 120 H 0.21 1.01 0.34 -0.55 8.29 9.30 2ju7A5 TYR 120 HA 0.03 0.29 1.01 -0.75 4.56 5.13 2ju7A5 TYR 120 HB2 -0.07 -0.16 0.00 -0.04 3.06 2.79 2ju7A5 TYR 120 HB3 -0.13 0.02 0.15 -0.04 2.98 2.98 2ju7A5 TYR 120 HD2 -0.98 0.03 0.01 -0.04 7.15 6.17 2ju7A5 TYR 120 HE2 -0.33 0.01 -0.10 -0.04 6.85 6.39 2ju7A5 LYS 121 H 0.27 0.19 0.32 -0.55 8.42 8.65 2ju7A5 LYS 121 HA -0.12 0.33 1.27 -0.75 4.32 5.06 2ju7A5 LYS 121 HB2 0.04 -0.02 -0.09 -0.04 1.87 1.76 2ju7A5 LYS 121 HB3 0.05 -0.03 0.06 -0.04 1.79 1.84 2ju7A5 LYS 121 HG2 -0.01 0.04 -0.09 -0.04 1.46 1.35 2ju7A5 LYS 121 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2ju7A5 LYS 121 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 2ju7A5 LYS 121 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.57 2ju7A5 LYS 121 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2ju7A5 LYS 121 HE3 0.02 0.02 -0.09 -0.04 2.99 2.89 2ju7A5 ARG 122 H -0.16 0.86 0.42 -0.55 8.46 9.03 2ju7A5 ARG 122 HA 0.01 0.26 1.16 -0.75 4.34 5.01 2ju7A5 ARG 122 HB2 -0.26 -0.05 -0.06 -0.04 1.90 1.49 2ju7A5 ARG 122 HB3 -0.23 -0.03 0.20 -0.04 1.80 1.70 2ju7A5 ARG 122 HG2 -0.04 0.02 -0.46 -0.04 1.67 1.15 2ju7A5 ARG 122 HG3 -0.00 0.03 -0.10 -0.04 1.67 1.56 2ju7A5 ARG 122 HD2 -0.10 -0.05 -0.11 -0.04 3.22 2.92 2ju7A5 ARG 122 HD3 -0.02 0.01 -0.16 -0.04 3.22 3.01 2ju7A5 VAL 123 H -0.00 0.83 0.44 -0.55 8.24 8.96 2ju7A5 VAL 123 HA 0.00 0.27 1.12 -0.75 4.13 4.77 2ju7A5 VAL 123 HB 0.01 -0.00 0.08 -0.04 2.12 2.17 2ju7A5 VAL 123 HG13 0.00 0.01 0.21 -0.04 0.97 1.15 2ju7A5 VAL 123 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2ju7A5 SER 124 H 0.02 0.75 0.34 -0.55 8.46 9.02 2ju7A5 SER 124 HA 0.02 0.15 0.84 -0.75 4.49 4.75 2ju7A5 SER 124 HB2 -0.00 0.01 -0.01 -0.04 3.95 3.91 2ju7A5 SER 124 HB3 0.03 0.05 -0.28 -0.04 3.93 3.69 2ju7A5 LYS 125 H 0.05 0.79 0.23 -0.55 8.42 8.95 2ju7A5 LYS 125 HA 0.17 0.12 1.27 -0.75 4.32 5.12 2ju7A5 LYS 125 HB2 0.03 0.14 0.05 -0.04 1.87 2.04 2ju7A5 LYS 125 HB3 0.05 -0.06 -0.02 -0.04 1.79 1.72 2ju7A5 LYS 125 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 2ju7A5 LYS 125 HG3 0.03 -0.03 0.06 -0.04 1.46 1.47 2ju7A5 LYS 125 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2ju7A5 LYS 125 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 2ju7A5 LYS 125 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 2ju7A5 LYS 125 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2ju7A5 ARG 126 H 0.03 0.71 0.43 -0.55 8.46 9.08 2ju7A5 ARG 126 HA -0.49 0.07 0.59 -0.75 4.34 3.75 2ju7A5 ARG 126 HB2 -1.17 -0.02 0.12 -0.04 1.90 0.79 2ju7A5 ARG 126 HB3 -0.27 -0.00 0.19 -0.04 1.80 1.68 2ju7A5 ARG 126 HG2 -0.34 -0.13 -0.01 -0.04 1.67 1.15 2ju7A5 ARG 126 HG3 -0.88 0.16 0.10 -0.04 1.67 1.01 2ju7A5 ARG 126 HD2 -0.52 0.06 -0.02 -0.04 3.22 2.70 2ju7A5 ARG 126 HD3 -0.21 0.02 0.02 -0.04 3.22 3.01 2ju7A5 ILE 127 H -0.25 0.48 0.28 -0.55 8.25 8.20 2ju7A5 ILE 127 HA -0.08 0.17 0.34 -0.75 4.18 3.85 2ju7A5 ILE 127 HB -0.06 -0.01 0.10 -0.04 1.89 1.88 2ju7A5 ILE 127 HG12 -0.07 -0.06 0.03 -0.04 1.49 1.36 2ju7A5 ILE 127 HG13 -0.14 0.28 0.11 -0.04 1.21 1.42 2ju7A5 ILE 127 HG23 -0.05 -0.00 -0.02 -0.04 0.93 0.82 2ju7A5 ILE 127 HD13 -0.11 -0.03 0.15 -0.04 0.88 0.85