============================================================================= 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 5.954 -17.793 4.259 -99.200 -91.000 TYR 7 0.840 8.696 -7.003 3.713 -99.200 -91.000 PHE 15 1.000 5.972 11.120 -4.460 -99.200 -91.000 PHE 18 1.000 -2.805 7.044 -4.960 -99.200 -91.000 HIS 43 0.900 1.378 -15.473 4.779 -99.200 -91.000 TYR 54 0.840 2.184 10.146 5.179 -99.200 -91.000 HIS 60 0.900 -6.037 -0.218 11.797 -99.200 -91.000 PHE 63 1.000 -4.292 -7.016 2.827 -99.200 -91.000 PHE 95 1.000 -12.961 1.561 -4.684 -99.200 -91.000 PHE 104 1.000 3.435 -8.540 0.919 -99.200 -91.000 TYR 120 0.840 1.850 4.187 -5.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ju7A8 MET 1 HA 0.10 -0.04 0.12 -0.75 4.52 3.94 2ju7A8 MET 1 HB2 0.04 0.01 0.12 -0.04 2.15 2.27 2ju7A8 MET 1 HB3 0.03 -0.04 0.06 -0.04 2.03 2.05 2ju7A8 MET 1 HG2 -0.00 -0.07 0.01 -0.04 2.63 2.53 2ju7A8 MET 1 HG3 0.01 0.22 -0.17 -0.04 2.56 2.57 2ju7A8 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2ju7A8 ASN 2 H -0.25 0.23 0.09 -0.55 8.53 8.05 2ju7A8 ASN 2 HA 0.01 0.23 0.88 -0.75 4.76 5.13 2ju7A8 ASN 2 HB2 -0.06 0.18 -0.21 -0.04 2.88 2.76 2ju7A8 ASN 2 HB3 -0.05 -0.31 0.03 -0.04 2.79 2.43 2ju7A8 ASN 2 HD21 -0.12 0.45 0.08 -0.04 7.03 7.39 2ju7A8 ASN 2 HD22 -0.17 -0.09 0.12 -0.04 7.74 7.55 2ju7A8 PHE 3 H 0.14 0.28 0.02 -0.55 8.34 8.22 2ju7A8 PHE 3 HA -0.21 0.11 0.44 -0.75 4.62 4.21 2ju7A8 PHE 3 HB2 0.10 -0.07 -0.01 -0.04 3.15 3.12 2ju7A8 PHE 3 HB3 0.17 -0.04 -0.05 -0.04 3.06 3.09 2ju7A8 PHE 3 HD2 -0.10 -0.04 -0.10 -0.04 7.28 7.00 2ju7A8 PHE 3 HE2 0.06 -0.04 -0.01 -0.04 7.38 7.35 2ju7A8 PHE 3 HZ 0.05 -0.05 0.01 -0.04 7.32 7.28 2ju7A8 SER 4 H 0.31 0.19 0.12 -0.55 8.46 8.53 2ju7A8 SER 4 HA 0.17 0.18 0.63 -0.75 4.49 4.72 2ju7A8 SER 4 HB2 0.14 0.45 0.04 -0.04 3.95 4.54 2ju7A8 SER 4 HB3 0.27 -0.02 -0.18 -0.04 3.93 3.95 2ju7A8 GLY 5 H 0.11 0.63 0.37 -0.55 8.43 9.00 2ju7A8 GLY 5 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 2ju7A8 GLY 5 HA3 -0.03 0.24 0.93 -0.51 4.01 4.64 2ju7A8 LYS 6 H -0.16 0.18 0.21 -0.55 8.42 8.11 2ju7A8 LYS 6 HA 0.01 0.22 0.95 -0.75 4.32 4.74 2ju7A8 LYS 6 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.83 2ju7A8 LYS 6 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2ju7A8 LYS 6 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2ju7A8 LYS 6 HG3 -0.06 -0.11 0.17 -0.04 1.46 1.41 2ju7A8 LYS 6 HD2 -0.04 0.01 0.02 -0.04 1.69 1.63 2ju7A8 LYS 6 HD3 -0.04 0.00 0.04 -0.04 1.68 1.64 2ju7A8 LYS 6 HE2 -0.10 -0.05 0.14 -0.04 2.99 2.94 2ju7A8 LYS 6 HE3 -0.10 -0.10 0.13 -0.04 2.99 2.89 2ju7A8 TYR 7 H 0.14 1.16 0.46 -0.55 8.29 9.50 2ju7A8 TYR 7 HA -0.05 0.16 0.81 -0.75 4.56 4.73 2ju7A8 TYR 7 HB2 -0.12 -0.01 -0.05 -0.04 3.06 2.84 2ju7A8 TYR 7 HB3 -0.07 -0.04 -0.43 -0.04 2.98 2.40 2ju7A8 TYR 7 HD2 -0.12 0.06 -0.37 -0.04 7.15 6.68 2ju7A8 TYR 7 HE2 -0.10 -0.08 -0.63 -0.04 6.85 5.99 2ju7A8 GLN 8 H 0.03 0.86 0.32 -0.55 8.47 9.12 2ju7A8 GLN 8 HA 0.02 -0.08 0.93 -0.75 4.36 4.48 2ju7A8 GLN 8 HB2 -0.01 -0.06 0.07 -0.04 2.15 2.11 2ju7A8 GLN 8 HB3 -0.01 0.01 0.06 -0.04 2.02 2.05 2ju7A8 GLN 8 HG2 -0.01 0.45 0.08 -0.04 2.40 2.88 2ju7A8 GLN 8 HG3 -0.01 -0.12 -0.08 -0.04 2.39 2.14 2ju7A8 GLN 8 HE21 -0.02 0.53 0.06 -0.04 6.97 7.49 2ju7A8 GLN 8 HE22 -0.03 -0.09 0.02 -0.04 7.69 7.54 2ju7A8 VAL 9 H 0.02 0.54 0.43 -0.55 8.24 8.67 2ju7A8 VAL 9 HA 0.01 0.04 0.81 -0.75 4.13 4.24 2ju7A8 VAL 9 HB 0.03 -0.01 0.09 -0.04 2.12 2.19 2ju7A8 VAL 9 HG13 -0.01 -0.05 0.01 -0.04 0.97 0.87 2ju7A8 VAL 9 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 2ju7A8 GLN 10 H -0.01 0.57 0.53 -0.55 8.47 9.01 2ju7A8 GLN 10 HA -0.03 0.14 0.74 -0.75 4.36 4.47 2ju7A8 GLN 10 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 2ju7A8 GLN 10 HB3 -0.01 -0.06 0.01 -0.04 2.02 1.91 2ju7A8 GLN 10 HG2 0.01 0.06 0.00 -0.04 2.40 2.42 2ju7A8 GLN 10 HG3 -0.00 -0.06 -0.06 -0.04 2.39 2.23 2ju7A8 GLN 10 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.88 2ju7A8 GLN 10 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 2ju7A8 SER 11 H -0.04 0.38 0.45 -0.55 8.46 8.71 2ju7A8 SER 11 HA -0.09 0.16 0.60 -0.75 4.49 4.40 2ju7A8 SER 11 HB2 -0.02 -0.08 0.01 -0.04 3.95 3.83 2ju7A8 SER 11 HB3 -0.01 0.02 0.10 -0.04 3.93 4.00 2ju7A8 GLN 12 H -0.09 0.25 0.24 -0.55 8.47 8.32 2ju7A8 GLN 12 HA -0.05 0.24 1.14 -0.75 4.36 4.94 2ju7A8 GLN 12 HB2 -0.11 0.01 0.03 -0.04 2.15 2.04 2ju7A8 GLN 12 HB3 0.37 -0.01 0.06 -0.04 2.02 2.39 2ju7A8 GLN 12 HG2 0.18 -0.00 -0.05 -0.04 2.40 2.48 2ju7A8 GLN 12 HG3 -0.03 0.05 -0.58 -0.04 2.39 1.80 2ju7A8 GLN 12 HE21 -0.17 -0.21 -0.27 -0.04 6.97 6.28 2ju7A8 GLN 12 HE22 -0.18 0.29 -0.07 -0.04 7.69 7.69 2ju7A8 GLU 13 H -0.03 0.48 0.33 -0.55 8.60 8.84 2ju7A8 GLU 13 HA 0.18 0.12 1.02 -0.75 4.29 4.85 2ju7A8 GLU 13 HB2 -0.05 0.37 0.34 -0.04 2.09 2.70 2ju7A8 GLU 13 HB3 0.02 -0.03 0.28 -0.04 1.99 2.22 2ju7A8 GLU 13 HG2 0.05 0.04 0.07 -0.04 2.34 2.46 2ju7A8 GLU 13 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2ju7A8 ASN 14 H 0.01 0.23 0.22 -0.55 8.53 8.44 2ju7A8 ASN 14 HA -0.07 0.01 0.42 -0.75 4.76 4.37 2ju7A8 ASN 14 HB2 0.22 0.35 -0.16 -0.04 2.88 3.25 2ju7A8 ASN 14 HB3 0.15 -0.16 0.21 -0.04 2.79 2.94 2ju7A8 ASN 14 HD21 0.08 -0.16 -0.26 -0.04 7.03 6.65 2ju7A8 ASN 14 HD22 0.04 -0.01 0.08 -0.04 7.74 7.81 2ju7A8 PHE 15 H 0.03 0.15 -0.36 -0.55 8.34 7.61 2ju7A8 PHE 15 HA -0.12 0.12 0.40 -0.75 4.62 4.27 2ju7A8 PHE 15 HB2 -0.00 0.09 0.11 -0.04 3.15 3.31 2ju7A8 PHE 15 HB3 0.10 -0.00 -0.04 -0.04 3.06 3.08 2ju7A8 PHE 15 HD2 0.06 -0.06 -0.32 -0.04 7.28 6.92 2ju7A8 PHE 15 HE2 0.04 0.05 -0.02 -0.04 7.38 7.40 2ju7A8 PHE 15 HZ 0.03 0.00 -0.06 -0.04 7.32 7.25 2ju7A8 GLU 16 H -0.18 -0.07 -1.09 -0.55 8.60 6.71 2ju7A8 GLU 16 HA 0.00 0.26 0.83 -0.75 4.29 4.63 2ju7A8 GLU 16 HB2 -0.25 0.01 0.04 -0.04 2.09 1.85 2ju7A8 GLU 16 HB3 -0.10 -0.01 -0.00 -0.04 1.99 1.84 2ju7A8 GLU 16 HG2 -0.15 0.16 -0.33 -0.04 2.34 1.98 2ju7A8 GLU 16 HG3 -1.23 -0.12 -0.24 -0.04 2.34 0.71 2ju7A8 PRO 17 HA 0.01 0.12 0.52 -0.51 4.44 4.57 2ju7A8 PRO 17 HB2 0.03 0.09 -0.00 -0.04 2.28 2.35 2ju7A8 PRO 17 HB3 -0.00 0.07 0.13 -0.04 2.02 2.17 2ju7A8 PRO 17 HG2 0.07 0.17 0.18 -0.04 2.03 2.42 2ju7A8 PRO 17 HG3 -0.00 0.09 0.15 -0.04 2.03 2.22 2ju7A8 PRO 17 HD2 -0.06 -0.41 -0.05 -0.04 3.68 3.12 2ju7A8 PRO 17 HD3 -0.10 0.21 0.15 -0.04 3.65 3.86 2ju7A8 PHE 18 H 0.17 0.32 -0.17 -0.55 8.34 8.11 2ju7A8 PHE 18 HA -0.02 0.11 0.42 -0.75 4.62 4.38 2ju7A8 PHE 18 HB2 -0.02 0.06 0.07 -0.04 3.15 3.22 2ju7A8 PHE 18 HB3 -0.03 -0.01 0.08 -0.04 3.06 3.05 2ju7A8 PHE 18 HD2 -0.10 0.02 -0.38 -0.04 7.28 6.79 2ju7A8 PHE 18 HE2 -0.15 -0.02 -0.15 -0.04 7.38 7.02 2ju7A8 PHE 18 HZ -0.14 -0.00 -0.12 -0.04 7.32 7.01 2ju7A8 MET 19 H 0.26 0.11 -0.47 -0.55 8.47 7.81 2ju7A8 MET 19 HA 0.19 0.01 0.40 -0.75 4.52 4.37 2ju7A8 MET 19 HB2 0.09 0.07 0.08 -0.04 2.15 2.35 2ju7A8 MET 19 HB3 0.08 -0.04 0.01 -0.04 2.03 2.04 2ju7A8 MET 19 HG2 0.13 0.31 0.06 -0.04 2.63 3.10 2ju7A8 MET 19 HG3 0.10 0.02 0.04 -0.04 2.56 2.69 2ju7A8 MET 19 HE3 0.04 -0.03 0.02 -0.04 2.10 2.09 2ju7A8 LYS 20 H 0.05 0.36 -0.41 -0.55 8.42 7.87 2ju7A8 LYS 20 HA 0.01 0.25 0.12 -0.75 4.32 3.95 2ju7A8 LYS 20 HB2 0.00 -0.14 0.07 -0.04 1.87 1.76 2ju7A8 LYS 20 HB3 0.01 0.12 0.15 -0.04 1.79 2.03 2ju7A8 LYS 20 HG2 0.00 0.19 0.22 -0.04 1.46 1.83 2ju7A8 LYS 20 HG3 -0.01 0.03 -0.23 -0.04 1.46 1.22 2ju7A8 LYS 20 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 2ju7A8 LYS 20 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2ju7A8 LYS 20 HE2 -0.01 0.06 -0.02 -0.04 2.99 2.98 2ju7A8 LYS 20 HE3 -0.00 -0.12 0.03 -0.04 2.99 2.85 2ju7A8 ALA 21 H -0.02 0.41 -0.35 -0.55 8.40 7.90 2ju7A8 ALA 21 HA -0.03 0.04 0.45 -0.75 4.34 4.03 2ju7A8 ALA 21 HB3 -0.08 0.03 0.05 -0.04 1.41 1.36 2ju7A8 MET 22 H -0.05 0.19 -0.61 -0.55 8.47 7.46 2ju7A8 MET 22 HA -0.06 0.08 0.64 -0.75 4.52 4.43 2ju7A8 MET 22 HB2 -0.01 -0.08 0.25 -0.04 2.15 2.27 2ju7A8 MET 22 HB3 -0.03 -0.06 0.02 -0.04 2.03 1.92 2ju7A8 MET 22 HG2 -0.21 0.44 0.08 -0.04 2.63 2.90 2ju7A8 MET 22 HG3 -0.09 -0.12 -0.04 -0.04 2.56 2.27 2ju7A8 MET 22 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.96 2ju7A8 GLY 23 H 0.00 0.43 0.18 -0.55 8.43 8.49 2ju7A8 GLY 23 HA2 -0.00 0.16 0.68 -0.51 4.01 4.33 2ju7A8 GLY 23 HA3 0.00 -0.03 0.13 -0.51 4.01 3.59 2ju7A8 LEU 24 H 0.02 0.10 0.15 -0.55 8.37 8.10 2ju7A8 LEU 24 HA 0.02 0.17 0.64 -0.75 4.35 4.42 2ju7A8 LEU 24 HB2 0.02 -0.00 0.04 -0.04 1.64 1.66 2ju7A8 LEU 24 HB3 0.04 -0.08 0.05 -0.04 1.64 1.61 2ju7A8 LEU 24 HG 0.04 0.06 -0.24 -0.04 1.64 1.46 2ju7A8 LEU 24 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2ju7A8 LEU 24 HD23 0.06 0.00 -0.17 -0.04 0.89 0.74 2ju7A8 PRO 25 HA 0.01 0.14 0.39 -0.51 4.44 4.47 2ju7A8 PRO 25 HB2 0.01 -0.15 0.04 -0.04 2.28 2.14 2ju7A8 PRO 25 HB3 0.01 0.17 0.11 -0.04 2.02 2.26 2ju7A8 PRO 25 HG2 0.02 -0.25 0.12 -0.04 2.03 1.87 2ju7A8 PRO 25 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 2ju7A8 PRO 25 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 2ju7A8 PRO 25 HD3 0.01 0.38 0.29 -0.04 3.65 4.29 2ju7A8 GLU 26 H 0.01 0.23 0.16 -0.55 8.60 8.45 2ju7A8 GLU 26 HA 0.01 0.10 0.38 -0.75 4.29 4.02 2ju7A8 GLU 26 HB2 -0.00 0.06 0.14 -0.04 2.09 2.25 2ju7A8 GLU 26 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2ju7A8 GLU 26 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.26 2ju7A8 GLU 26 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.20 2ju7A8 ASP 27 H 0.01 0.11 -0.23 -0.55 8.40 7.75 2ju7A8 ASP 27 HA 0.02 0.08 0.35 -0.75 4.63 4.33 2ju7A8 ASP 27 HB2 0.01 0.02 0.07 -0.04 2.71 2.78 2ju7A8 ASP 27 HB3 0.01 -0.01 0.05 -0.04 2.70 2.72 2ju7A8 LEU 28 H 0.03 0.14 -0.31 -0.55 8.37 7.68 2ju7A8 LEU 28 HA 0.03 0.07 0.45 -0.75 4.35 4.15 2ju7A8 LEU 28 HB2 0.03 0.11 0.10 -0.04 1.64 1.83 2ju7A8 LEU 28 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 2ju7A8 LEU 28 HG 0.02 -0.09 0.00 -0.04 1.64 1.53 2ju7A8 LEU 28 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2ju7A8 LEU 28 HD23 0.02 0.01 0.00 -0.04 0.89 0.89 2ju7A8 ILE 29 H 0.05 0.51 -0.22 -0.55 8.25 8.03 2ju7A8 ILE 29 HA 0.10 0.10 0.38 -0.75 4.18 4.00 2ju7A8 ILE 29 HB 0.05 0.08 0.15 -0.04 1.89 2.12 2ju7A8 ILE 29 HG12 0.08 0.01 -0.08 -0.04 1.49 1.46 2ju7A8 ILE 29 HG13 0.05 0.24 -0.28 -0.04 1.21 1.19 2ju7A8 ILE 29 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.96 2ju7A8 ILE 29 HD13 0.04 -0.06 -0.13 -0.04 0.88 0.68 2ju7A8 GLN 30 H 0.05 0.77 -0.06 -0.55 8.47 8.68 2ju7A8 GLN 30 HA 0.07 -0.05 0.21 -0.75 4.36 3.84 2ju7A8 GLN 30 HB2 0.03 0.21 0.18 -0.04 2.15 2.54 2ju7A8 GLN 30 HB3 0.04 -0.03 -0.02 -0.04 2.02 1.96 2ju7A8 GLN 30 HG2 0.02 0.51 -0.13 -0.04 2.40 2.77 2ju7A8 GLN 30 HG3 0.02 -0.08 -0.05 -0.04 2.39 2.24 2ju7A8 GLN 30 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 2ju7A8 GLN 30 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 2ju7A8 LYS 31 H 0.05 0.37 -0.30 -0.55 8.42 7.99 2ju7A8 LYS 31 HA 0.04 0.03 0.45 -0.75 4.32 4.08 2ju7A8 LYS 31 HB2 0.04 0.12 0.09 -0.04 1.87 2.08 2ju7A8 LYS 31 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 2ju7A8 LYS 31 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2ju7A8 LYS 31 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 2ju7A8 LYS 31 HD2 0.03 0.34 0.18 -0.04 1.69 2.20 2ju7A8 LYS 31 HD3 0.02 -0.08 0.00 -0.04 1.68 1.58 2ju7A8 LYS 31 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 2ju7A8 LYS 31 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2ju7A8 GLY 32 H 0.07 0.35 -0.45 -0.55 8.43 7.86 2ju7A8 GLY 32 HA2 0.04 0.16 0.87 -0.51 4.01 4.57 2ju7A8 GLY 32 HA3 0.08 -0.01 0.29 -0.51 4.01 3.86 2ju7A8 LYS 33 H 0.10 0.24 -0.25 -0.55 8.42 7.96 2ju7A8 LYS 33 HA 0.25 0.04 0.21 -0.75 4.32 4.07 2ju7A8 LYS 33 HB2 0.85 -0.14 -0.08 -0.04 1.87 2.46 2ju7A8 LYS 33 HB3 0.24 0.06 -0.29 -0.04 1.79 1.76 2ju7A8 LYS 33 HG2 0.12 0.13 0.09 -0.04 1.46 1.76 2ju7A8 LYS 33 HG3 0.20 -0.04 -0.06 -0.04 1.46 1.51 2ju7A8 LYS 33 HD2 0.11 -0.05 0.08 -0.04 1.69 1.80 2ju7A8 LYS 33 HD3 0.11 0.00 0.04 -0.04 1.68 1.79 2ju7A8 LYS 33 HE2 0.20 -0.07 -0.08 -0.04 2.99 2.99 2ju7A8 LYS 33 HE3 0.09 -0.04 -0.02 -0.04 2.99 2.98 2ju7A8 ASP 34 H 0.02 0.14 -0.15 -0.55 8.40 7.86 2ju7A8 ASP 34 HA -0.25 0.15 0.43 -0.75 4.63 4.21 2ju7A8 ASP 34 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2ju7A8 ASP 34 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 2ju7A8 ILE 35 H -0.11 0.33 -0.51 -0.55 8.25 7.41 2ju7A8 ILE 35 HA -0.14 0.07 0.73 -0.75 4.18 4.08 2ju7A8 ILE 35 HB -0.30 0.01 0.03 -0.04 1.89 1.59 2ju7A8 ILE 35 HG12 -0.11 -0.03 -0.15 -0.04 1.49 1.16 2ju7A8 ILE 35 HG13 -0.05 0.23 -0.23 -0.04 1.21 1.12 2ju7A8 ILE 35 HG23 -0.50 -0.02 -0.05 -0.04 0.93 0.32 2ju7A8 ILE 35 HD13 -0.21 -0.01 -0.01 -0.04 0.88 0.61 2ju7A8 LYS 36 H -0.13 0.13 0.20 -0.55 8.42 8.07 2ju7A8 LYS 36 HA -0.09 0.14 0.79 -0.75 4.32 4.41 2ju7A8 LYS 36 HB2 -0.05 0.17 0.14 -0.04 1.87 2.08 2ju7A8 LYS 36 HB3 -0.07 0.04 0.07 -0.04 1.79 1.79 2ju7A8 LYS 36 HG2 -0.06 0.00 0.07 -0.04 1.46 1.43 2ju7A8 LYS 36 HG3 -0.08 -0.08 0.18 -0.04 1.46 1.44 2ju7A8 LYS 36 HD2 -0.06 -0.01 -0.43 -0.04 1.69 1.15 2ju7A8 LYS 36 HD3 -0.04 0.03 -0.07 -0.04 1.68 1.55 2ju7A8 LYS 36 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 2ju7A8 LYS 36 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2ju7A8 GLY 37 H -0.03 0.25 0.27 -0.55 8.43 8.38 2ju7A8 GLY 37 HA2 -0.04 0.13 0.84 -0.51 4.01 4.42 2ju7A8 GLY 37 HA3 0.01 0.16 0.43 -0.51 4.01 4.09 2ju7A8 VAL 38 H 0.02 0.36 0.33 -0.55 8.24 8.40 2ju7A8 VAL 38 HA 0.01 0.09 1.09 -0.75 4.13 4.56 2ju7A8 VAL 38 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2ju7A8 VAL 38 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 2ju7A8 VAL 38 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 2ju7A8 SER 39 H 0.04 0.68 0.32 -0.55 8.46 8.96 2ju7A8 SER 39 HA 0.05 0.41 1.13 -0.75 4.49 5.33 2ju7A8 SER 39 HB2 0.05 0.06 0.18 -0.04 3.95 4.21 2ju7A8 SER 39 HB3 0.05 -0.05 -0.06 -0.04 3.93 3.83 2ju7A8 GLU 40 H 0.05 0.90 0.41 -0.55 8.60 9.42 2ju7A8 GLU 40 HA 0.05 0.20 1.04 -0.75 4.29 4.82 2ju7A8 GLU 40 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 2ju7A8 GLU 40 HB3 0.02 0.00 -0.10 -0.04 1.99 1.87 2ju7A8 GLU 40 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.10 2ju7A8 GLU 40 HG3 0.02 0.02 -0.34 -0.04 2.34 2.00 2ju7A8 ILE 41 H 0.06 0.69 0.25 -0.55 8.25 8.70 2ju7A8 ILE 41 HA 0.04 0.47 1.07 -0.75 4.18 5.02 2ju7A8 ILE 41 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 2ju7A8 ILE 41 HG12 0.07 0.03 -0.15 -0.04 1.49 1.40 2ju7A8 ILE 41 HG13 0.01 -0.13 -0.41 -0.04 1.21 0.64 2ju7A8 ILE 41 HG23 0.14 0.03 -0.13 -0.04 0.93 0.93 2ju7A8 ILE 41 HD13 -0.33 0.00 -0.18 -0.04 0.88 0.32 2ju7A8 VAL 42 H 0.03 0.64 0.36 -0.55 8.24 8.71 2ju7A8 VAL 42 HA 0.06 0.11 0.94 -0.75 4.13 4.48 2ju7A8 VAL 42 HB -0.01 -0.04 0.19 -0.04 2.12 2.21 2ju7A8 VAL 42 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.78 2ju7A8 VAL 42 HG23 0.01 -0.00 -0.12 -0.04 0.95 0.80 2ju7A8 HIS 43 H 0.15 0.13 0.02 -0.55 8.41 8.17 2ju7A8 HIS 43 HA 0.05 0.17 0.74 -0.75 4.63 4.83 2ju7A8 HIS 43 HB2 0.21 0.25 -0.43 -0.04 3.26 3.25 2ju7A8 HIS 43 HB3 0.14 -0.10 -0.12 -0.04 3.20 3.08 2ju7A8 HIS 43 HD2 0.11 0.03 -0.19 -0.04 6.97 6.87 2ju7A8 HIS 43 HE1 0.19 -0.03 -0.10 -0.04 7.75 7.77 2ju7A8 GLU 44 H -0.19 0.59 0.27 -0.55 8.60 8.73 2ju7A8 GLU 44 HA -0.41 0.06 0.44 -0.75 4.29 3.62 2ju7A8 GLU 44 HB2 -0.13 -0.02 0.03 -0.04 2.09 1.93 2ju7A8 GLU 44 HB3 -0.14 0.13 0.17 -0.04 1.99 2.11 2ju7A8 GLU 44 HG2 -0.10 -0.03 0.06 -0.04 2.34 2.24 2ju7A8 GLU 44 HG3 -0.12 0.10 0.06 -0.04 2.34 2.34 2ju7A8 GLY 45 H -0.28 0.12 0.07 -0.55 8.43 7.80 2ju7A8 GLY 45 HA2 -0.01 0.02 0.45 -0.51 4.01 3.96 2ju7A8 GLY 45 HA3 -0.06 0.05 0.32 -0.51 4.01 3.81 2ju7A8 LYS 46 H 0.06 0.10 0.12 -0.55 8.42 8.14 2ju7A8 LYS 46 HA 0.05 -0.06 0.46 -0.75 4.32 4.02 2ju7A8 LYS 46 HB2 -0.00 0.07 0.10 -0.04 1.87 2.00 2ju7A8 LYS 46 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 2ju7A8 LYS 46 HG2 0.01 -0.09 -0.27 -0.04 1.46 1.07 2ju7A8 LYS 46 HG3 -0.02 0.32 -0.56 -0.04 1.46 1.16 2ju7A8 LYS 46 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2ju7A8 LYS 46 HD3 0.00 0.02 -0.03 -0.04 1.68 1.63 2ju7A8 LYS 46 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2ju7A8 LYS 46 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2ju7A8 LYS 47 H -0.06 0.72 -0.65 -0.55 8.42 7.88 2ju7A8 LYS 47 HA -0.07 0.10 0.62 -0.75 4.32 4.22 2ju7A8 LYS 47 HB2 -0.08 -0.01 0.13 -0.04 1.87 1.87 2ju7A8 LYS 47 HB3 -0.07 -0.02 -0.04 -0.04 1.79 1.63 2ju7A8 LYS 47 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.30 2ju7A8 LYS 47 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 2ju7A8 LYS 47 HD2 -0.05 0.00 0.01 -0.04 1.69 1.62 2ju7A8 LYS 47 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 2ju7A8 LYS 47 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2ju7A8 LYS 47 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 2ju7A8 VAL 48 H -0.27 0.69 0.44 -0.55 8.24 8.56 2ju7A8 VAL 48 HA -0.09 0.26 1.11 -0.75 4.13 4.64 2ju7A8 VAL 48 HB -0.54 -0.01 0.04 -0.04 2.12 1.57 2ju7A8 VAL 48 HG13 0.07 -0.00 -0.24 -0.04 0.97 0.75 2ju7A8 VAL 48 HG23 0.19 -0.03 -0.30 -0.04 0.95 0.76 2ju7A8 LYS 49 H -0.09 0.55 0.36 -0.55 8.42 8.68 2ju7A8 LYS 49 HA -0.17 0.21 1.11 -0.75 4.32 4.71 2ju7A8 LYS 49 HB2 -0.04 -0.10 0.19 -0.04 1.87 1.89 2ju7A8 LYS 49 HB3 -0.04 0.01 0.00 -0.04 1.79 1.73 2ju7A8 LYS 49 HG2 -0.09 -0.00 -0.06 -0.04 1.46 1.26 2ju7A8 LYS 49 HG3 -0.10 0.01 -0.19 -0.04 1.46 1.13 2ju7A8 LYS 49 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2ju7A8 LYS 49 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 2ju7A8 LYS 49 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2ju7A8 LYS 49 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 2ju7A8 LEU 50 H 0.02 0.64 0.32 -0.55 8.37 8.81 2ju7A8 LEU 50 HA 0.07 0.18 0.86 -0.75 4.35 4.71 2ju7A8 LEU 50 HB2 0.27 0.02 -0.12 -0.04 1.64 1.77 2ju7A8 LEU 50 HB3 0.21 -0.06 0.12 -0.04 1.64 1.87 2ju7A8 LEU 50 HG 0.13 0.01 -0.17 -0.04 1.64 1.57 2ju7A8 LEU 50 HD13 0.23 -0.00 -0.16 -0.04 0.93 0.96 2ju7A8 LEU 50 HD23 0.09 -0.02 -0.29 -0.04 0.89 0.62 2ju7A8 THR 51 H 0.06 0.79 0.31 -0.55 8.28 8.89 2ju7A8 THR 51 HA 0.10 0.14 1.12 -0.75 4.39 4.99 2ju7A8 THR 51 HB 0.05 -0.07 0.17 -0.04 4.32 4.42 2ju7A8 THR 51 HG23 0.06 0.00 -0.16 -0.04 1.22 1.08 2ju7A8 ILE 52 H 0.07 0.53 0.10 -0.55 8.25 8.40 2ju7A8 ILE 52 HA 0.06 0.43 1.18 -0.75 4.18 5.09 2ju7A8 ILE 52 HB 0.07 0.19 0.06 -0.04 1.89 2.17 2ju7A8 ILE 52 HG12 0.06 0.01 -0.17 -0.04 1.49 1.35 2ju7A8 ILE 52 HG13 0.08 -0.10 -0.33 -0.04 1.21 0.82 2ju7A8 ILE 52 HG23 0.07 -0.03 -0.24 -0.04 0.93 0.68 2ju7A8 ILE 52 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.75 2ju7A8 THR 53 H 0.04 0.73 0.36 -0.55 8.28 8.86 2ju7A8 THR 53 HA 0.05 0.15 0.93 -0.75 4.39 4.77 2ju7A8 THR 53 HB 0.01 -0.16 0.13 -0.04 4.32 4.26 2ju7A8 THR 53 HG23 0.01 0.01 -0.44 -0.04 1.22 0.75 2ju7A8 TYR 54 H 0.12 0.99 0.22 -0.55 8.29 9.07 2ju7A8 TYR 54 HA -0.02 0.12 0.93 -0.75 4.56 4.84 2ju7A8 TYR 54 HB2 -0.01 -0.05 -0.06 -0.04 3.06 2.89 2ju7A8 TYR 54 HB3 -0.01 0.08 0.19 -0.04 2.98 3.19 2ju7A8 TYR 54 HD2 -0.02 -0.08 -0.04 -0.04 7.15 6.98 2ju7A8 TYR 54 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 2ju7A8 GLY 55 H -0.28 0.34 0.00 -0.55 8.43 7.95 2ju7A8 GLY 55 HA2 -0.22 0.08 0.40 -0.51 4.01 3.77 2ju7A8 GLY 55 HA3 -0.27 0.03 0.45 -0.51 4.01 3.71 2ju7A8 SER 56 H -0.01 0.34 0.45 -0.55 8.46 8.69 2ju7A8 SER 56 HA -0.02 0.19 0.89 -0.75 4.49 4.80 2ju7A8 SER 56 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 2ju7A8 SER 56 HB3 0.01 0.00 0.10 -0.04 3.93 4.00 2ju7A8 LYS 57 H 0.06 0.27 0.24 -0.55 8.42 8.44 2ju7A8 LYS 57 HA 0.02 0.11 0.61 -0.75 4.32 4.31 2ju7A8 LYS 57 HB2 0.02 0.04 0.05 -0.04 1.87 1.93 2ju7A8 LYS 57 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 2ju7A8 LYS 57 HG2 0.07 0.01 0.06 -0.04 1.46 1.57 2ju7A8 LYS 57 HG3 0.14 0.06 0.23 -0.04 1.46 1.85 2ju7A8 LYS 57 HD2 0.02 0.08 -0.16 -0.04 1.69 1.59 2ju7A8 LYS 57 HD3 0.02 -0.01 -0.66 -0.04 1.68 0.99 2ju7A8 LYS 57 HE2 -0.03 0.04 -0.14 -0.04 2.99 2.82 2ju7A8 LYS 57 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.87 2ju7A8 VAL 58 H 0.00 0.16 0.19 -0.55 8.24 8.04 2ju7A8 VAL 58 HA 0.03 0.16 0.97 -0.75 4.13 4.53 2ju7A8 VAL 58 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 2ju7A8 VAL 58 HG13 0.03 -0.01 -0.35 -0.04 0.97 0.59 2ju7A8 VAL 58 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.82 2ju7A8 ILE 59 H 0.02 1.14 0.41 -0.55 8.25 9.26 2ju7A8 ILE 59 HA -0.16 0.09 0.95 -0.75 4.18 4.30 2ju7A8 ILE 59 HB -0.00 0.02 -0.02 -0.04 1.89 1.85 2ju7A8 ILE 59 HG12 -0.08 -0.01 -0.03 -0.04 1.49 1.32 2ju7A8 ILE 59 HG13 -0.06 -0.01 -0.23 -0.04 1.21 0.86 2ju7A8 ILE 59 HG23 0.00 0.02 -0.33 -0.04 0.93 0.58 2ju7A8 ILE 59 HD13 -0.05 0.10 -0.19 -0.04 0.88 0.69 2ju7A8 HIS 60 H -0.41 0.15 0.14 -0.55 8.41 7.74 2ju7A8 HIS 60 HA 0.04 0.13 0.92 -0.75 4.63 4.97 2ju7A8 HIS 60 HB2 0.03 0.02 0.02 -0.04 3.26 3.28 2ju7A8 HIS 60 HB3 0.02 -0.03 0.05 -0.04 3.20 3.21 2ju7A8 HIS 60 HD2 0.01 0.00 -0.00 -0.04 6.97 6.94 2ju7A8 HIS 60 HE1 0.02 0.00 0.03 -0.04 7.75 7.75 2ju7A8 ASN 61 H 0.17 1.00 0.40 -0.55 8.53 9.55 2ju7A8 ASN 61 HA 0.19 0.13 0.96 -0.75 4.76 5.29 2ju7A8 ASN 61 HB2 0.25 -0.05 0.16 -0.04 2.88 3.20 2ju7A8 ASN 61 HB3 0.33 -0.01 -0.03 -0.04 2.79 3.04 2ju7A8 ASN 61 HD21 0.06 0.17 -0.10 -0.04 7.03 7.12 2ju7A8 ASN 61 HD22 0.09 -0.07 -0.11 -0.04 7.74 7.62 2ju7A8 GLU 62 H 0.10 0.25 0.12 -0.55 8.60 8.53 2ju7A8 GLU 62 HA -0.09 0.23 1.18 -0.75 4.29 4.86 2ju7A8 GLU 62 HB2 -0.05 -0.01 0.13 -0.04 2.09 2.12 2ju7A8 GLU 62 HB3 -0.06 0.02 -0.04 -0.04 1.99 1.88 2ju7A8 GLU 62 HG2 -0.09 0.01 0.01 -0.04 2.34 2.23 2ju7A8 GLU 62 HG3 -0.14 -0.05 -0.15 -0.04 2.34 1.96 2ju7A8 PHE 63 H -0.39 0.66 0.30 -0.55 8.34 8.35 2ju7A8 PHE 63 HA 0.01 0.08 0.70 -0.75 4.62 4.66 2ju7A8 PHE 63 HB2 0.02 0.04 -0.04 -0.04 3.15 3.13 2ju7A8 PHE 63 HB3 0.02 0.04 -0.28 -0.04 3.06 2.80 2ju7A8 PHE 63 HD2 0.04 -0.04 -0.45 -0.04 7.28 6.79 2ju7A8 PHE 63 HE2 0.07 -0.02 -0.19 -0.04 7.38 7.20 2ju7A8 PHE 63 HZ 0.17 -0.01 -0.20 -0.04 7.32 7.23 2ju7A8 THR 64 H 0.16 0.20 0.11 -0.55 8.28 8.21 2ju7A8 THR 64 HA 0.04 0.36 0.98 -0.75 4.39 5.01 2ju7A8 THR 64 HB 0.05 -0.00 0.02 -0.04 4.32 4.34 2ju7A8 THR 64 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 2ju7A8 LEU 65 H 0.10 0.63 0.27 -0.55 8.37 8.83 2ju7A8 LEU 65 HA 0.11 0.13 0.49 -0.75 4.35 4.32 2ju7A8 LEU 65 HB2 0.06 -0.20 0.26 -0.04 1.64 1.71 2ju7A8 LEU 65 HB3 0.09 0.04 0.20 -0.04 1.64 1.92 2ju7A8 LEU 65 HG 0.05 -0.06 0.26 -0.04 1.64 1.85 2ju7A8 LEU 65 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 2ju7A8 LEU 65 HD23 0.05 0.02 0.11 -0.04 0.89 1.03 2ju7A8 GLY 66 H 0.05 0.31 0.65 -0.55 8.43 8.89 2ju7A8 GLY 66 HA2 0.03 -0.05 0.32 -0.51 4.01 3.80 2ju7A8 GLY 66 HA3 0.03 0.02 0.40 -0.51 4.01 3.95 2ju7A8 GLU 67 H 0.06 0.40 -0.02 -0.55 8.60 8.50 2ju7A8 GLU 67 HA 0.03 0.11 0.94 -0.75 4.29 4.62 2ju7A8 GLU 67 HB2 0.07 0.25 0.06 -0.04 2.09 2.42 2ju7A8 GLU 67 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 2ju7A8 GLU 67 HG2 0.04 0.24 -0.43 -0.04 2.34 2.14 2ju7A8 GLU 67 HG3 0.03 -0.10 -0.10 -0.04 2.34 2.13 2ju7A8 GLU 68 H 0.03 0.15 0.14 -0.55 8.60 8.37 2ju7A8 GLU 68 HA 0.03 0.24 0.67 -0.75 4.29 4.47 2ju7A8 GLU 68 HB2 0.03 -0.03 -0.07 -0.04 2.09 1.98 2ju7A8 GLU 68 HB3 0.03 -0.00 0.13 -0.04 1.99 2.10 2ju7A8 GLU 68 HG2 0.02 0.00 -0.34 -0.04 2.34 1.98 2ju7A8 GLU 68 HG3 0.01 -0.05 -0.30 -0.04 2.34 1.96 2ju7A8 CYS 69 H 0.02 0.73 0.42 -0.55 8.50 9.12 2ju7A8 CYS 69 HA 0.03 0.16 0.91 -0.75 4.58 4.92 2ju7A8 CYS 69 HB2 0.11 0.00 0.05 -0.04 2.97 3.09 2ju7A8 CYS 69 HB3 0.10 0.20 0.21 -0.04 2.97 3.44 2ju7A8 GLU 70 H 0.03 0.19 0.16 -0.55 8.60 8.44 2ju7A8 GLU 70 HA -0.04 0.26 0.73 -0.75 4.29 4.49 2ju7A8 GLU 70 HB2 0.02 0.01 0.10 -0.04 2.09 2.19 2ju7A8 GLU 70 HB3 -0.00 -0.01 -0.21 -0.04 1.99 1.72 2ju7A8 GLU 70 HG2 -0.02 -0.03 -0.30 -0.04 2.34 1.95 2ju7A8 GLU 70 HG3 0.00 -0.01 -0.09 -0.04 2.34 2.21 2ju7A8 LEU 71 H -0.06 0.92 0.37 -0.55 8.37 9.05 2ju7A8 LEU 71 HA 0.04 0.08 0.58 -0.75 4.35 4.30 2ju7A8 LEU 71 HB2 -0.09 -0.04 0.13 -0.04 1.64 1.60 2ju7A8 LEU 71 HB3 -0.04 0.01 -0.09 -0.04 1.64 1.47 2ju7A8 LEU 71 HG -0.09 0.21 0.09 -0.04 1.64 1.80 2ju7A8 LEU 71 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 2ju7A8 LEU 71 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 2ju7A8 GLU 72 H 0.07 0.21 0.17 -0.55 8.60 8.50 2ju7A8 GLU 72 HA 0.00 0.15 0.72 -0.75 4.29 4.41 2ju7A8 GLU 72 HB2 0.08 0.03 0.08 -0.04 2.09 2.23 2ju7A8 GLU 72 HB3 0.04 0.03 -0.06 -0.04 1.99 1.96 2ju7A8 GLU 72 HG2 -0.03 0.05 -0.18 -0.04 2.34 2.14 2ju7A8 GLU 72 HG3 -0.01 0.01 -0.15 -0.04 2.34 2.15 2ju7A8 THR 73 H -0.02 0.42 -0.02 -0.55 8.28 8.11 2ju7A8 THR 73 HA -0.01 0.16 0.32 -0.75 4.39 4.10 2ju7A8 THR 73 HB -0.01 -0.13 0.07 -0.04 4.32 4.21 2ju7A8 THR 73 HG23 0.02 0.05 -0.08 -0.04 1.22 1.16 2ju7A8 MET 74 H -0.07 0.16 0.07 -0.55 8.47 8.07 2ju7A8 MET 74 HA -0.09 0.17 0.30 -0.75 4.52 4.14 2ju7A8 MET 74 HB2 -0.20 -0.03 -0.02 -0.04 2.15 1.86 2ju7A8 MET 74 HB3 -0.22 0.06 0.00 -0.04 2.03 1.83 2ju7A8 MET 74 HG2 0.03 0.03 -0.06 -0.04 2.63 2.58 2ju7A8 MET 74 HG3 0.02 0.06 -0.09 -0.04 2.56 2.51 2ju7A8 MET 74 HE3 0.04 0.01 -0.11 -0.04 2.10 2.01 2ju7A8 THR 75 H -0.13 -0.09 -0.47 -0.55 8.28 7.04 2ju7A8 THR 75 HA -0.25 0.15 0.52 -0.75 4.39 4.06 2ju7A8 THR 75 HB -0.05 -0.12 0.02 -0.04 4.32 4.13 2ju7A8 THR 75 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.10 2ju7A8 GLY 76 H -0.07 -0.01 -0.21 -0.55 8.43 7.60 2ju7A8 GLY 76 HA2 -0.05 0.11 0.19 -0.51 4.01 3.74 2ju7A8 GLY 76 HA3 -0.05 0.18 0.70 -0.51 4.01 4.34 2ju7A8 GLU 77 H -0.03 0.01 -0.00 -0.55 8.60 8.04 2ju7A8 GLU 77 HA -0.02 0.11 0.46 -0.75 4.29 4.09 2ju7A8 GLU 77 HB2 -0.01 0.02 0.03 -0.04 2.09 2.08 2ju7A8 GLU 77 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.93 2ju7A8 GLU 77 HG2 -0.02 0.07 -0.21 -0.04 2.34 2.14 2ju7A8 GLU 77 HG3 -0.01 -0.01 0.06 -0.04 2.34 2.34 2ju7A8 LYS 78 H -0.01 0.13 0.20 -0.55 8.42 8.19 2ju7A8 LYS 78 HA -0.02 0.48 0.92 -0.75 4.32 4.95 2ju7A8 LYS 78 HB2 -0.00 -0.05 -0.23 -0.04 1.87 1.54 2ju7A8 LYS 78 HB3 0.02 0.04 -0.16 -0.04 1.79 1.64 2ju7A8 LYS 78 HG2 -0.00 -0.04 0.13 -0.04 1.46 1.50 2ju7A8 LYS 78 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 2ju7A8 LYS 78 HD2 -0.01 -0.02 0.16 -0.04 1.69 1.78 2ju7A8 LYS 78 HD3 0.00 -0.02 0.07 -0.04 1.68 1.69 2ju7A8 LYS 78 HE2 0.03 -0.04 0.00 -0.04 2.99 2.95 2ju7A8 LYS 78 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2ju7A8 VAL 79 H -0.08 0.63 0.31 -0.55 8.24 8.54 2ju7A8 VAL 79 HA -0.12 0.15 0.91 -0.75 4.13 4.31 2ju7A8 VAL 79 HB -0.21 0.03 -0.01 -0.04 2.12 1.89 2ju7A8 VAL 79 HG13 -0.13 0.01 -0.17 -0.04 0.97 0.63 2ju7A8 VAL 79 HG23 -0.87 -0.00 -0.29 -0.04 0.95 -0.26 2ju7A8 LYS 80 H -0.15 0.15 0.13 -0.55 8.42 7.99 2ju7A8 LYS 80 HA -0.08 0.29 0.60 -0.75 4.32 4.37 2ju7A8 LYS 80 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.92 2ju7A8 LYS 80 HB3 -0.01 0.01 -0.12 -0.04 1.79 1.63 2ju7A8 LYS 80 HG2 -0.02 0.02 -0.21 -0.04 1.46 1.20 2ju7A8 LYS 80 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 2ju7A8 LYS 80 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2ju7A8 LYS 80 HD3 0.01 0.03 -0.09 -0.04 1.68 1.59 2ju7A8 LYS 80 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 2ju7A8 LYS 80 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 2ju7A8 ALA 81 H -0.08 0.75 0.42 -0.55 8.40 8.94 2ju7A8 ALA 81 HA 0.05 0.11 0.68 -0.75 4.34 4.42 2ju7A8 ALA 81 HB3 -0.14 0.02 -0.17 -0.04 1.41 1.08 2ju7A8 VAL 82 H 0.06 0.24 0.15 -0.55 8.24 8.14 2ju7A8 VAL 82 HA 0.02 0.34 0.75 -0.75 4.13 4.49 2ju7A8 VAL 82 HB 0.04 0.01 0.18 -0.04 2.12 2.31 2ju7A8 VAL 82 HG13 0.03 -0.00 -0.37 -0.04 0.97 0.58 2ju7A8 VAL 82 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 2ju7A8 VAL 83 H 0.01 0.53 0.28 -0.55 8.24 8.51 2ju7A8 VAL 83 HA -0.03 0.20 0.96 -0.75 4.13 4.50 2ju7A8 VAL 83 HB -0.18 -0.02 -0.20 -0.04 2.12 1.68 2ju7A8 VAL 83 HG13 -0.17 0.04 -0.07 -0.04 0.97 0.73 2ju7A8 VAL 83 HG23 -0.06 0.03 -0.35 -0.04 0.95 0.53 2ju7A8 LYS 84 H -0.00 1.02 0.42 -0.55 8.42 9.30 2ju7A8 LYS 84 HA 0.04 -0.23 1.11 -0.75 4.32 4.48 2ju7A8 LYS 84 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2ju7A8 LYS 84 HB3 0.02 -0.01 0.18 -0.04 1.79 1.94 2ju7A8 LYS 84 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 2ju7A8 LYS 84 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 2ju7A8 LYS 84 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 2ju7A8 LYS 84 HD3 0.02 -0.08 0.01 -0.04 1.68 1.58 2ju7A8 LYS 84 HE2 0.02 0.02 -0.10 -0.04 2.99 2.89 2ju7A8 LYS 84 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2ju7A8 MET 85 H 0.04 0.16 0.26 -0.55 8.47 8.38 2ju7A8 MET 85 HA 0.00 0.54 1.32 -0.75 4.52 5.62 2ju7A8 MET 85 HB2 0.12 0.03 -0.15 -0.04 2.15 2.11 2ju7A8 MET 85 HB3 0.08 -0.10 0.12 -0.04 2.03 2.09 2ju7A8 MET 85 HG2 -0.00 0.11 -0.03 -0.04 2.63 2.67 2ju7A8 MET 85 HG3 0.11 0.03 -0.15 -0.04 2.56 2.50 2ju7A8 MET 85 HE3 0.14 0.04 -0.12 -0.04 2.10 2.12 2ju7A8 GLU 86 H -0.04 0.84 0.40 -0.55 8.60 9.25 2ju7A8 GLU 86 HA 0.00 0.18 0.93 -0.75 4.29 4.65 2ju7A8 GLU 86 HB2 -0.03 0.07 0.01 -0.04 2.09 2.10 2ju7A8 GLU 86 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.98 2ju7A8 GLU 86 HG2 -0.03 0.07 0.00 -0.04 2.34 2.35 2ju7A8 GLU 86 HG3 -0.03 -0.17 -0.02 -0.04 2.34 2.08 2ju7A8 GLY 87 H 0.00 0.19 0.18 -0.55 8.43 8.26 2ju7A8 GLY 87 HA2 0.05 0.09 0.22 -0.51 4.01 3.86 2ju7A8 GLY 87 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 2ju7A8 ASP 88 H -0.05 0.02 -0.31 -0.55 8.40 7.51 2ju7A8 ASP 88 HA -0.11 0.20 0.66 -0.75 4.63 4.62 2ju7A8 ASP 88 HB2 -0.07 -0.05 0.01 -0.04 2.71 2.56 2ju7A8 ASP 88 HB3 -0.07 0.08 0.16 -0.04 2.70 2.82 2ju7A8 ASN 89 H -0.12 0.08 -1.08 -0.55 8.53 6.87 2ju7A8 ASN 89 HA -0.22 0.02 0.23 -0.75 4.76 4.03 2ju7A8 ASN 89 HB2 -0.30 -0.12 0.22 -0.04 2.88 2.64 2ju7A8 ASN 89 HB3 -0.07 0.07 0.03 -0.04 2.79 2.78 2ju7A8 ASN 89 HD21 -0.18 0.02 -0.01 -0.04 7.03 6.82 2ju7A8 ASN 89 HD22 -0.35 0.23 0.01 -0.04 7.74 7.58 2ju7A8 LYS 90 H -0.17 0.44 0.05 -0.55 8.42 8.19 2ju7A8 LYS 90 HA -0.32 0.48 1.17 -0.75 4.32 4.89 2ju7A8 LYS 90 HB2 -0.09 -0.12 0.03 -0.04 1.87 1.65 2ju7A8 LYS 90 HB3 -0.11 0.06 -0.01 -0.04 1.79 1.69 2ju7A8 LYS 90 HG2 -0.13 0.32 -0.46 -0.04 1.46 1.15 2ju7A8 LYS 90 HG3 -0.11 -0.10 -0.33 -0.04 1.46 0.88 2ju7A8 LYS 90 HD2 -0.06 -0.07 -0.09 -0.04 1.69 1.43 2ju7A8 LYS 90 HD3 -0.05 -0.05 -0.06 -0.04 1.68 1.47 2ju7A8 LYS 90 HE2 -0.05 0.01 -0.09 -0.04 2.99 2.82 2ju7A8 LYS 90 HE3 -0.06 0.09 -0.10 -0.04 2.99 2.87 2ju7A8 MET 91 H -0.22 1.01 0.42 -0.55 8.47 9.14 2ju7A8 MET 91 HA -0.04 0.27 1.03 -0.75 4.52 5.02 2ju7A8 MET 91 HB2 -0.09 -0.07 0.13 -0.04 2.15 2.08 2ju7A8 MET 91 HB3 -0.12 -0.00 -0.08 -0.04 2.03 1.78 2ju7A8 MET 91 HG2 -0.38 0.11 -0.24 -0.04 2.63 2.08 2ju7A8 MET 91 HG3 0.23 -0.00 -0.16 -0.04 2.56 2.59 2ju7A8 MET 91 HE3 0.02 0.01 -0.25 -0.04 2.10 1.83 2ju7A8 VAL 92 H -0.04 0.87 0.37 -0.55 8.24 8.89 2ju7A8 VAL 92 HA -0.03 0.44 1.22 -0.75 4.13 5.00 2ju7A8 VAL 92 HB -0.02 -0.08 0.14 -0.04 2.12 2.12 2ju7A8 VAL 92 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2ju7A8 VAL 92 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 2ju7A8 THR 93 H -0.02 0.56 0.36 -0.55 8.28 8.63 2ju7A8 THR 93 HA -0.01 0.27 1.22 -0.75 4.39 5.12 2ju7A8 THR 93 HB -0.07 -0.10 -0.20 -0.04 4.32 3.91 2ju7A8 THR 93 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.93 2ju7A8 THR 94 H 0.03 0.43 0.28 -0.55 8.28 8.48 2ju7A8 THR 94 HA 0.05 0.36 1.11 -0.75 4.39 5.16 2ju7A8 THR 94 HB 0.03 -0.02 0.14 -0.04 4.32 4.43 2ju7A8 THR 94 HG23 0.01 -0.02 -0.13 -0.04 1.22 1.04 2ju7A8 PHE 95 H 0.12 0.80 0.20 -0.55 8.34 8.91 2ju7A8 PHE 95 HA -0.01 0.10 0.91 -0.75 4.62 4.86 2ju7A8 PHE 95 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.01 2ju7A8 PHE 95 HB3 -0.02 0.03 0.05 -0.04 3.06 3.08 2ju7A8 PHE 95 HD2 -0.02 -0.02 0.06 -0.04 7.28 7.25 2ju7A8 PHE 95 HE2 -0.02 -0.01 0.00 -0.04 7.38 7.31 2ju7A8 PHE 95 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2ju7A8 LYS 96 H -0.26 0.18 0.11 -0.55 8.42 7.90 2ju7A8 LYS 96 HA -0.25 0.04 0.37 -0.75 4.32 3.72 2ju7A8 LYS 96 HB2 -0.93 0.09 -0.09 -0.04 1.87 0.90 2ju7A8 LYS 96 HB3 -0.36 0.04 0.20 -0.04 1.79 1.63 2ju7A8 LYS 96 HG2 -0.36 0.00 0.10 -0.04 1.46 1.16 2ju7A8 LYS 96 HG3 -1.14 -0.01 -0.00 -0.04 1.46 0.26 2ju7A8 LYS 96 HD2 -0.24 0.01 0.04 -0.04 1.69 1.46 2ju7A8 LYS 96 HD3 -0.23 0.01 0.03 -0.04 1.68 1.45 2ju7A8 LYS 96 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 2ju7A8 LYS 96 HE3 -0.82 -0.00 -0.02 -0.04 2.99 2.11 2ju7A8 GLY 97 H -0.09 0.06 -0.17 -0.55 8.43 7.68 2ju7A8 GLY 97 HA2 -0.04 -0.01 0.28 -0.51 4.01 3.72 2ju7A8 GLY 97 HA3 -0.07 0.15 0.49 -0.51 4.01 4.07 2ju7A8 ILE 98 H -0.05 0.45 -0.70 -0.55 8.25 7.40 2ju7A8 ILE 98 HA 0.02 0.39 0.89 -0.75 4.18 4.72 2ju7A8 ILE 98 HB 0.17 0.04 0.24 -0.04 1.89 2.30 2ju7A8 ILE 98 HG12 0.03 0.14 0.08 -0.04 1.49 1.69 2ju7A8 ILE 98 HG13 0.02 -0.10 0.04 -0.04 1.21 1.12 2ju7A8 ILE 98 HG23 0.08 -0.00 -0.15 -0.04 0.93 0.81 2ju7A8 ILE 98 HD13 -0.05 0.08 0.04 -0.04 0.88 0.91 2ju7A8 LYS 99 H 0.04 0.30 0.30 -0.55 8.42 8.51 2ju7A8 LYS 99 HA 0.04 0.19 1.06 -0.75 4.32 4.86 2ju7A8 LYS 99 HB2 0.02 0.04 0.05 -0.04 1.87 1.94 2ju7A8 LYS 99 HB3 0.04 -0.00 0.00 -0.04 1.79 1.78 2ju7A8 LYS 99 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.33 2ju7A8 LYS 99 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.36 2ju7A8 LYS 99 HD2 0.02 0.03 -0.15 -0.04 1.69 1.55 2ju7A8 LYS 99 HD3 0.02 0.13 0.11 -0.04 1.68 1.89 2ju7A8 LYS 99 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 2ju7A8 LYS 99 HE3 0.01 0.00 -0.12 -0.04 2.99 2.83 2ju7A8 SER 100 H 0.03 0.54 0.36 -0.55 8.46 8.84 2ju7A8 SER 100 HA 0.08 0.37 1.20 -0.75 4.49 5.39 2ju7A8 SER 100 HB2 0.06 -0.03 -0.14 -0.04 3.95 3.80 2ju7A8 SER 100 HB3 0.01 -0.09 0.16 -0.04 3.93 3.96 2ju7A8 VAL 101 H 0.04 0.85 0.37 -0.55 8.24 8.96 2ju7A8 VAL 101 HA -0.02 0.20 1.02 -0.75 4.13 4.58 2ju7A8 VAL 101 HB 0.01 -0.02 0.19 -0.04 2.12 2.25 2ju7A8 VAL 101 HG13 -0.02 -0.01 -0.17 -0.04 0.97 0.73 2ju7A8 VAL 101 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.72 2ju7A8 THR 102 H -0.05 0.72 0.27 -0.55 8.28 8.67 2ju7A8 THR 102 HA 0.02 0.24 1.11 -0.75 4.39 5.01 2ju7A8 THR 102 HB -0.05 -0.08 0.17 -0.04 4.32 4.32 2ju7A8 THR 102 HG23 0.30 0.00 -0.14 -0.04 1.22 1.34 2ju7A8 GLU 103 H 0.02 0.46 0.19 -0.55 8.60 8.73 2ju7A8 GLU 103 HA -0.25 0.24 1.01 -0.75 4.29 4.54 2ju7A8 GLU 103 HB2 -0.06 -0.06 -0.15 -0.04 2.09 1.78 2ju7A8 GLU 103 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.96 2ju7A8 GLU 103 HG2 -0.08 0.23 -0.18 -0.04 2.34 2.27 2ju7A8 GLU 103 HG3 -0.09 -0.08 -0.09 -0.04 2.34 2.04 2ju7A8 PHE 104 H -0.33 0.57 0.12 -0.55 8.34 8.15 2ju7A8 PHE 104 HA -0.19 0.11 0.85 -0.75 4.62 4.65 2ju7A8 PHE 104 HB2 -0.15 -0.00 -0.01 -0.04 3.15 2.95 2ju7A8 PHE 104 HB3 -0.28 -0.03 -0.19 -0.04 3.06 2.51 2ju7A8 PHE 104 HD2 -0.13 0.03 -0.40 -0.04 7.28 6.74 2ju7A8 PHE 104 HE2 0.00 -0.05 -0.18 -0.04 7.38 7.10 2ju7A8 PHE 104 HZ 0.12 -0.05 -0.18 -0.04 7.32 7.16 2ju7A8 ASN 105 H 0.04 0.66 0.19 -0.55 8.53 8.87 2ju7A8 ASN 105 HA -0.01 0.17 0.94 -0.75 4.76 5.10 2ju7A8 ASN 105 HB2 -0.00 0.01 -0.11 -0.04 2.88 2.73 2ju7A8 ASN 105 HB3 0.01 -0.05 0.09 -0.04 2.79 2.79 2ju7A8 ASN 105 HD21 -0.03 0.05 -0.11 -0.04 7.03 6.89 2ju7A8 ASN 105 HD22 -0.03 -0.05 0.00 -0.04 7.74 7.61 2ju7A8 GLY 106 H -0.02 0.20 0.05 -0.55 8.43 8.11 2ju7A8 GLY 106 HA2 0.00 0.07 0.31 -0.51 4.01 3.88 2ju7A8 GLY 106 HA3 0.02 0.02 0.51 -0.51 4.01 4.05 2ju7A8 ASP 107 H 0.07 0.20 0.37 -0.55 8.40 8.49 2ju7A8 ASP 107 HA 0.24 0.22 0.66 -0.75 4.63 4.99 2ju7A8 ASP 107 HB2 -0.03 -0.03 0.20 -0.04 2.71 2.81 2ju7A8 ASP 107 HB3 0.02 0.06 -0.13 -0.04 2.70 2.61 2ju7A8 THR 108 H 0.11 0.49 0.25 -0.55 8.28 8.59 2ju7A8 THR 108 HA 0.17 0.15 1.11 -0.75 4.39 5.07 2ju7A8 THR 108 HB 0.04 0.05 0.09 -0.04 4.32 4.46 2ju7A8 THR 108 HG23 0.05 -0.02 -0.01 -0.04 1.22 1.19 2ju7A8 ILE 109 H 0.03 0.86 0.42 -0.55 8.25 9.02 2ju7A8 ILE 109 HA 0.02 0.37 1.13 -0.75 4.18 4.95 2ju7A8 ILE 109 HB -0.11 -0.06 -0.02 -0.04 1.89 1.67 2ju7A8 ILE 109 HG12 -0.36 0.01 -0.29 -0.04 1.49 0.82 2ju7A8 ILE 109 HG13 -0.67 -0.06 -0.43 -0.04 1.21 0.01 2ju7A8 ILE 109 HG23 0.13 0.03 -0.33 -0.04 0.93 0.72 2ju7A8 ILE 109 HD13 -1.52 0.00 -0.27 -0.04 0.88 -0.94 2ju7A8 THR 110 H 0.02 0.40 0.29 -0.55 8.28 8.45 2ju7A8 THR 110 HA -0.02 0.37 1.15 -0.75 4.39 5.13 2ju7A8 THR 110 HB -0.01 -0.04 0.17 -0.04 4.32 4.41 2ju7A8 THR 110 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 2ju7A8 ASN 111 H -0.04 0.37 0.23 -0.55 8.53 8.54 2ju7A8 ASN 111 HA 0.02 0.42 1.26 -0.75 4.76 5.71 2ju7A8 ASN 111 HB2 0.08 -0.01 0.00 -0.04 2.88 2.91 2ju7A8 ASN 111 HB3 0.04 -0.05 0.11 -0.04 2.79 2.84 2ju7A8 ASN 111 HD21 0.07 -0.00 -0.16 -0.04 7.03 6.90 2ju7A8 ASN 111 HD22 0.10 -0.03 -0.22 -0.04 7.74 7.54 2ju7A8 THR 112 H 0.02 0.87 0.39 -0.55 8.28 9.02 2ju7A8 THR 112 HA -0.05 0.40 1.33 -0.75 4.39 5.32 2ju7A8 THR 112 HB 0.02 -0.08 0.16 -0.04 4.32 4.39 2ju7A8 THR 112 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 2ju7A8 MET 113 H 0.32 0.70 0.39 -0.55 8.47 9.34 2ju7A8 MET 113 HA 0.17 0.49 1.17 -0.75 4.52 5.60 2ju7A8 MET 113 HB2 0.55 -0.05 -0.03 -0.04 2.15 2.58 2ju7A8 MET 113 HB3 0.39 -0.04 -0.13 -0.04 2.03 2.22 2ju7A8 MET 113 HG2 0.17 0.05 -0.12 -0.04 2.63 2.69 2ju7A8 MET 113 HG3 0.17 -0.03 -0.08 -0.04 2.56 2.58 2ju7A8 MET 113 HE3 0.07 0.00 -0.17 -0.04 2.10 1.97 2ju7A8 THR 114 H 0.12 0.41 0.28 -0.55 8.28 8.54 2ju7A8 THR 114 HA 0.13 0.28 1.14 -0.75 4.39 5.18 2ju7A8 THR 114 HB 0.04 -0.09 0.24 -0.04 4.32 4.47 2ju7A8 THR 114 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 2ju7A8 LEU 115 H 0.06 0.54 0.11 -0.55 8.37 8.53 2ju7A8 LEU 115 HA -0.10 0.19 0.96 -0.75 4.35 4.65 2ju7A8 LEU 115 HB2 -0.40 -0.01 -0.20 -0.04 1.64 0.99 2ju7A8 LEU 115 HB3 -0.25 -0.08 0.08 -0.04 1.64 1.34 2ju7A8 LEU 115 HG -1.34 -0.01 -0.06 -0.04 1.64 0.18 2ju7A8 LEU 115 HD13 -0.27 -0.01 -0.21 -0.04 0.93 0.41 2ju7A8 LEU 115 HD23 -0.26 -0.00 -0.01 -0.04 0.89 0.58 2ju7A8 GLY 116 H -0.08 0.23 0.08 -0.55 8.43 8.12 2ju7A8 GLY 116 HA2 -0.05 0.08 0.38 -0.51 4.01 3.91 2ju7A8 GLY 116 HA3 -0.05 0.02 0.62 -0.51 4.01 4.09 2ju7A8 ASP 117 H -0.02 0.17 0.27 -0.55 8.40 8.27 2ju7A8 ASP 117 HA -0.00 0.23 0.81 -0.75 4.63 4.91 2ju7A8 ASP 117 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 2ju7A8 ASP 117 HB3 -0.00 -0.00 0.15 -0.04 2.70 2.81 2ju7A8 ILE 118 H 0.01 0.54 -0.03 -0.55 8.25 8.21 2ju7A8 ILE 118 HA 0.04 0.10 0.60 -0.75 4.18 4.17 2ju7A8 ILE 118 HB 0.08 -0.08 0.05 -0.04 1.89 1.90 2ju7A8 ILE 118 HG12 0.05 0.03 -0.02 -0.04 1.49 1.51 2ju7A8 ILE 118 HG13 0.08 -0.35 0.17 -0.04 1.21 1.07 2ju7A8 ILE 118 HG23 0.01 0.05 -0.07 -0.04 0.93 0.88 2ju7A8 ILE 118 HD13 0.34 0.01 -0.22 -0.04 0.88 0.96 2ju7A8 VAL 119 H 0.07 0.13 0.18 -0.55 8.24 8.07 2ju7A8 VAL 119 HA 0.11 0.24 1.09 -0.75 4.13 4.81 2ju7A8 VAL 119 HB 0.05 0.05 -0.02 -0.04 2.12 2.15 2ju7A8 VAL 119 HG13 0.04 -0.02 0.13 -0.04 0.97 1.07 2ju7A8 VAL 119 HG23 0.04 0.00 -0.16 -0.04 0.95 0.80 2ju7A8 TYR 120 H 0.24 0.95 0.40 -0.55 8.29 9.32 2ju7A8 TYR 120 HA 0.07 0.28 0.92 -0.75 4.56 5.08 2ju7A8 TYR 120 HB2 0.16 -0.02 -0.05 -0.04 3.06 3.11 2ju7A8 TYR 120 HB3 0.20 0.06 0.12 -0.04 2.98 3.31 2ju7A8 TYR 120 HD2 0.04 0.01 -0.09 -0.04 7.15 7.06 2ju7A8 TYR 120 HE2 -0.04 -0.03 -0.15 -0.04 6.85 6.59 2ju7A8 LYS 121 H -0.16 0.18 0.35 -0.55 8.42 8.23 2ju7A8 LYS 121 HA -0.31 0.36 1.12 -0.75 4.32 4.74 2ju7A8 LYS 121 HB2 -0.08 -0.05 0.08 -0.04 1.87 1.78 2ju7A8 LYS 121 HB3 -0.11 0.01 -0.08 -0.04 1.79 1.57 2ju7A8 LYS 121 HG2 -0.08 0.05 -0.01 -0.04 1.46 1.38 2ju7A8 LYS 121 HG3 -0.04 -0.01 -0.12 -0.04 1.46 1.25 2ju7A8 LYS 121 HD2 -0.04 0.01 -0.07 -0.04 1.69 1.55 2ju7A8 LYS 121 HD3 -0.02 0.00 -0.07 -0.04 1.68 1.55 2ju7A8 LYS 121 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.85 2ju7A8 LYS 121 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.88 2ju7A8 ARG 122 H -0.31 0.68 0.38 -0.55 8.46 8.66 2ju7A8 ARG 122 HA -0.19 0.19 1.23 -0.75 4.34 4.82 2ju7A8 ARG 122 HB2 -0.06 0.09 0.14 -0.04 1.90 2.03 2ju7A8 ARG 122 HB3 -0.38 -0.05 -0.01 -0.04 1.80 1.32 2ju7A8 ARG 122 HG2 -0.09 0.01 0.19 -0.04 1.67 1.75 2ju7A8 ARG 122 HG3 -0.04 -0.00 -0.26 -0.04 1.67 1.33 2ju7A8 ARG 122 HD2 0.06 0.02 -0.09 -0.04 3.22 3.17 2ju7A8 ARG 122 HD3 0.17 -0.01 -0.08 -0.04 3.22 3.27 2ju7A8 VAL 123 H -0.06 0.67 0.36 -0.55 8.24 8.66 2ju7A8 VAL 123 HA -0.03 0.23 1.10 -0.75 4.13 4.68 2ju7A8 VAL 123 HB -0.02 0.00 0.06 -0.04 2.12 2.12 2ju7A8 VAL 123 HG13 -0.02 -0.04 0.17 -0.04 0.97 1.03 2ju7A8 VAL 123 HG23 -0.00 0.02 -0.05 -0.04 0.95 0.87 2ju7A8 SER 124 H 0.00 0.68 0.38 -0.55 8.46 8.97 2ju7A8 SER 124 HA 0.02 0.22 1.04 -0.75 4.49 5.01 2ju7A8 SER 124 HB2 0.04 0.05 -0.26 -0.04 3.95 3.74 2ju7A8 SER 124 HB3 0.01 -0.08 -0.19 -0.04 3.93 3.64 2ju7A8 LYS 125 H 0.06 0.70 0.28 -0.55 8.42 8.91 2ju7A8 LYS 125 HA 0.15 0.13 1.21 -0.75 4.32 5.06 2ju7A8 LYS 125 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 2ju7A8 LYS 125 HB3 0.03 -0.08 -0.08 -0.04 1.79 1.62 2ju7A8 LYS 125 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 2ju7A8 LYS 125 HG3 -0.00 0.12 -0.26 -0.04 1.46 1.28 2ju7A8 LYS 125 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.58 2ju7A8 LYS 125 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2ju7A8 LYS 125 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 2ju7A8 LYS 125 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2ju7A8 ARG 126 H 0.08 0.73 0.44 -0.55 8.46 9.16 2ju7A8 ARG 126 HA -0.44 0.16 0.83 -0.75 4.34 4.14 2ju7A8 ARG 126 HB2 -0.80 0.01 0.16 -0.04 1.90 1.23 2ju7A8 ARG 126 HB3 -0.23 -0.07 0.18 -0.04 1.80 1.65 2ju7A8 ARG 126 HG2 -0.42 0.00 0.27 -0.04 1.67 1.48 2ju7A8 ARG 126 HG3 -1.00 -0.04 0.01 -0.04 1.67 0.60 2ju7A8 ARG 126 HD2 -0.21 -0.03 0.08 -0.04 3.22 3.01 2ju7A8 ARG 126 HD3 -0.20 0.03 0.07 -0.04 3.22 3.08 2ju7A8 ILE 127 H -0.22 0.55 0.31 -0.55 8.25 8.34 2ju7A8 ILE 127 HA -0.07 0.21 0.65 -0.75 4.18 4.21 2ju7A8 ILE 127 HB -0.06 -0.02 0.10 -0.04 1.89 1.87 2ju7A8 ILE 127 HG12 -0.08 -0.02 -0.03 -0.04 1.49 1.32 2ju7A8 ILE 127 HG13 -0.13 0.15 0.16 -0.04 1.21 1.35 2ju7A8 ILE 127 HG23 -0.04 0.01 0.01 -0.04 0.93 0.86 2ju7A8 ILE 127 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.70