============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 28 0.840 -26.125 5.202 13.923 -99.200 -91.000 TYR 34 0.840 -30.976 12.580 0.637 -99.200 -91.000 TYR 40 0.840 -20.531 6.339 -5.496 -99.200 -91.000 TYR 57 0.840 -31.662 0.148 -0.796 -99.200 -91.000 PHE 73 1.000 -7.378 -0.734 0.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsxA7 ALA 1 HA 0.00 0.01 0.14 -0.75 4.34 3.74 1xsxA7 ALA 1 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 1xsxA7 LYS 2 H 0.01 0.14 0.07 -0.55 8.42 8.09 1xsxA7 LYS 2 HA 0.00 -0.04 0.44 -0.75 4.32 3.97 1xsxA7 LYS 2 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 1xsxA7 LYS 2 HB3 0.00 -0.11 -0.03 -0.04 1.79 1.61 1xsxA7 LYS 2 HG2 0.01 0.02 -0.01 -0.04 1.46 1.44 1xsxA7 LYS 2 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 1xsxA7 LYS 2 HD2 0.01 0.05 -0.12 -0.04 1.69 1.59 1xsxA7 LYS 2 HD3 0.01 0.03 0.08 -0.04 1.68 1.75 1xsxA7 LYS 2 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1xsxA7 LYS 2 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 1xsxA7 LYS 3 H -0.01 -0.10 0.14 -0.55 8.42 7.89 1xsxA7 LYS 3 HA -0.00 0.11 0.48 -0.75 4.32 4.15 1xsxA7 LYS 3 HB2 -0.00 0.24 -0.46 -0.04 1.87 1.61 1xsxA7 LYS 3 HB3 -0.01 -0.03 -0.03 -0.04 1.79 1.68 1xsxA7 LYS 3 HG2 -0.01 -0.09 0.04 -0.04 1.46 1.36 1xsxA7 LYS 3 HG3 -0.00 0.06 0.12 -0.04 1.46 1.60 1xsxA7 LYS 3 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 1xsxA7 LYS 3 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.64 1xsxA7 LYS 3 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 1xsxA7 LYS 3 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 1xsxA7 LYS 4 H -0.02 0.29 0.11 -0.55 8.42 8.25 1xsxA7 LYS 4 HA -0.05 -0.22 0.85 -0.75 4.32 4.15 1xsxA7 LYS 4 HB2 -0.02 0.11 0.19 -0.04 1.87 2.11 1xsxA7 LYS 4 HB3 -0.03 -0.03 0.14 -0.04 1.79 1.82 1xsxA7 LYS 4 HG2 -0.03 0.09 0.04 -0.04 1.46 1.52 1xsxA7 LYS 4 HG3 -0.02 -0.01 -0.48 -0.04 1.46 0.91 1xsxA7 LYS 4 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1xsxA7 LYS 4 HD3 -0.03 0.02 0.02 -0.04 1.68 1.66 1xsxA7 LYS 4 HE2 -0.02 0.05 -0.03 -0.04 2.99 2.96 1xsxA7 LYS 4 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1xsxA7 SER 5 H -0.10 -0.43 0.21 -0.55 8.46 7.60 1xsxA7 SER 5 HA -0.04 0.10 0.39 -0.75 4.49 4.19 1xsxA7 SER 5 HB2 -0.00 -0.08 -0.43 -0.04 3.95 3.40 1xsxA7 SER 5 HB3 0.04 0.06 -0.06 -0.04 3.93 3.93 1xsxA7 LYS 6 H -0.14 -0.59 0.22 -0.55 8.42 7.36 1xsxA7 LYS 6 HA -0.56 0.17 0.46 -0.75 4.32 3.64 1xsxA7 LYS 6 HB2 0.11 0.20 -0.22 -0.04 1.87 1.92 1xsxA7 LYS 6 HB3 -0.01 -0.05 -0.11 -0.04 1.79 1.57 1xsxA7 LYS 6 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 1xsxA7 LYS 6 HG3 0.08 0.01 0.11 -0.04 1.46 1.62 1xsxA7 LYS 6 HD2 0.20 0.03 0.00 -0.04 1.69 1.89 1xsxA7 LYS 6 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.66 1xsxA7 LYS 6 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 1xsxA7 LYS 6 HE3 0.03 0.00 -0.04 -0.04 2.99 2.93 1xsxA7 LEU 7 H -0.09 -0.31 0.14 -0.55 8.37 7.56 1xsxA7 LEU 7 HA -0.09 0.32 0.79 -0.75 4.35 4.62 1xsxA7 LEU 7 HB2 -0.03 0.01 0.03 -0.04 1.64 1.61 1xsxA7 LEU 7 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.62 1xsxA7 LEU 7 HG -0.04 0.03 -0.04 -0.04 1.64 1.55 1xsxA7 LEU 7 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.81 1xsxA7 LEU 7 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1xsxA7 GLU 8 H -0.06 0.07 0.11 -0.55 8.60 8.18 1xsxA7 GLU 8 HA -0.03 0.22 0.58 -0.75 4.29 4.30 1xsxA7 GLU 8 HB2 -0.02 0.14 0.20 -0.04 2.09 2.37 1xsxA7 GLU 8 HB3 -0.04 -0.02 0.44 -0.04 1.99 2.34 1xsxA7 GLU 8 HG2 -0.04 -0.07 -0.16 -0.04 2.34 2.03 1xsxA7 GLU 8 HG3 -0.03 0.01 -0.06 -0.04 2.34 2.23 1xsxA7 ILE 9 H -0.08 0.04 0.11 -0.55 8.25 7.78 1xsxA7 ILE 9 HA -0.07 0.14 0.24 -0.75 4.18 3.74 1xsxA7 ILE 9 HB -0.10 -0.04 -0.05 -0.04 1.89 1.66 1xsxA7 ILE 9 HG12 -0.06 -0.01 -0.11 -0.04 1.49 1.26 1xsxA7 ILE 9 HG13 -0.06 0.07 -0.06 -0.04 1.21 1.12 1xsxA7 ILE 9 HG23 -0.32 -0.04 -0.36 -0.04 0.93 0.16 1xsxA7 ILE 9 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.78 1xsxA7 ILE 10 H -0.21 -0.17 -1.05 -0.55 8.25 6.27 1xsxA7 ILE 10 HA -0.16 0.01 0.28 -0.75 4.18 3.56 1xsxA7 ILE 10 HB -0.19 -0.04 -0.41 -0.04 1.89 1.20 1xsxA7 ILE 10 HG12 -0.57 -0.14 -0.14 -0.04 1.49 0.60 1xsxA7 ILE 10 HG13 -0.36 0.18 0.00 -0.04 1.21 1.00 1xsxA7 ILE 10 HG23 -0.07 0.01 -0.14 -0.04 0.93 0.69 1xsxA7 ILE 10 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1xsxA7 GLN 11 H -0.07 0.37 0.02 -0.55 8.47 8.23 1xsxA7 GLN 11 HA -0.02 -0.02 0.37 -0.75 4.36 3.93 1xsxA7 GLN 11 HB2 -0.02 0.10 0.25 -0.04 2.15 2.44 1xsxA7 GLN 11 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1xsxA7 GLN 11 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 1xsxA7 GLN 11 HG3 0.00 -0.01 0.05 -0.04 2.39 2.38 1xsxA7 GLN 11 HE21 0.01 0.00 -0.11 -0.04 6.97 6.83 1xsxA7 GLN 11 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 1xsxA7 ALA 12 H -0.04 0.44 -0.47 -0.55 8.40 7.78 1xsxA7 ALA 12 HA -0.01 0.06 0.36 -0.75 4.34 4.00 1xsxA7 ALA 12 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.33 1xsxA7 ILE 13 H -0.04 0.44 -0.24 -0.55 8.25 7.86 1xsxA7 ILE 13 HA -0.02 0.02 0.43 -0.75 4.18 3.85 1xsxA7 ILE 13 HB -0.03 0.13 0.19 -0.04 1.89 2.14 1xsxA7 ILE 13 HG12 -0.04 -0.06 -0.06 -0.04 1.49 1.29 1xsxA7 ILE 13 HG13 -0.05 0.21 0.00 -0.04 1.21 1.34 1xsxA7 ILE 13 HG23 -0.01 -0.02 -0.18 -0.04 0.93 0.67 1xsxA7 ILE 13 HD13 -0.02 -0.04 -0.21 -0.04 0.88 0.56 1xsxA7 LEU 14 H -0.01 0.49 -0.01 -0.55 8.37 8.29 1xsxA7 LEU 14 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 1xsxA7 LEU 14 HB2 0.00 0.10 0.03 -0.04 1.64 1.73 1xsxA7 LEU 14 HB3 0.01 -0.01 0.02 -0.04 1.64 1.62 1xsxA7 LEU 14 HG -0.01 0.18 0.01 -0.04 1.64 1.79 1xsxA7 LEU 14 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1xsxA7 LEU 14 HD23 0.02 -0.03 -0.08 -0.04 0.89 0.76 1xsxA7 GLU 15 H 0.00 0.43 -0.43 -0.55 8.60 8.06 1xsxA7 GLU 15 HA 0.02 0.02 0.42 -0.75 4.29 4.00 1xsxA7 GLU 15 HB2 0.01 0.21 0.14 -0.04 2.09 2.41 1xsxA7 GLU 15 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 1xsxA7 GLU 15 HG2 0.02 -0.02 0.05 -0.04 2.34 2.36 1xsxA7 GLU 15 HG3 0.01 -0.04 0.01 -0.04 2.34 2.29 1xsxA7 ALA 16 H 0.02 0.42 -0.30 -0.55 8.40 7.99 1xsxA7 ALA 16 HA 0.04 0.06 0.38 -0.75 4.34 4.06 1xsxA7 ALA 16 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 1xsxA7 CYS 17 H 0.04 0.42 -0.30 -0.55 8.50 8.10 1xsxA7 CYS 17 HA 0.08 0.28 0.54 -0.75 4.58 4.72 1xsxA7 CYS 17 HB2 0.06 -0.06 -0.63 -0.04 2.97 2.30 1xsxA7 CYS 17 HB3 0.11 -0.06 -0.59 -0.04 2.97 2.38 1xsxA7 LYS 18 H 0.03 0.35 -0.66 -0.55 8.42 7.59 1xsxA7 LYS 18 HA 0.02 -0.09 0.30 -0.75 4.32 3.81 1xsxA7 LYS 18 HB2 0.02 -0.10 0.14 -0.04 1.87 1.89 1xsxA7 LYS 18 HB3 0.02 0.04 0.18 -0.04 1.79 1.99 1xsxA7 LYS 18 HG2 0.03 0.12 -0.15 -0.04 1.46 1.41 1xsxA7 LYS 18 HG3 0.02 -0.08 -0.29 -0.04 1.46 1.06 1xsxA7 LYS 18 HD2 0.02 0.02 0.10 -0.04 1.69 1.79 1xsxA7 LYS 18 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 1xsxA7 LYS 18 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1xsxA7 LYS 18 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1xsxA7 SER 19 H 0.03 0.05 -1.25 -0.55 8.46 6.74 1xsxA7 SER 19 HA 0.02 0.04 0.54 -0.75 4.49 4.33 1xsxA7 SER 19 HB2 0.02 -0.03 -0.42 -0.04 3.95 3.47 1xsxA7 SER 19 HB3 0.02 0.04 0.03 -0.04 3.93 3.98 1xsxA7 GLY 20 H 0.04 0.32 0.22 -0.55 8.43 8.45 1xsxA7 GLY 20 HA2 0.04 0.02 0.21 -0.51 4.01 3.77 1xsxA7 GLY 20 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1xsxA7 SER 21 H 0.11 0.60 0.26 -0.55 8.46 8.89 1xsxA7 SER 21 HA 0.05 0.18 0.79 -0.75 4.49 4.76 1xsxA7 SER 21 HB2 0.07 -0.08 -0.07 -0.04 3.95 3.83 1xsxA7 SER 21 HB3 0.04 -0.06 0.06 -0.04 3.93 3.94 1xsxA7 PRO 22 HA 0.28 0.11 0.49 -0.51 4.44 4.81 1xsxA7 PRO 22 HB2 0.07 -0.25 0.08 -0.04 2.28 2.15 1xsxA7 PRO 22 HB3 0.10 0.13 0.22 -0.04 2.02 2.43 1xsxA7 PRO 22 HG2 0.04 0.04 0.12 -0.04 2.03 2.19 1xsxA7 PRO 22 HG3 0.04 0.17 0.15 -0.04 2.03 2.35 1xsxA7 PRO 22 HD2 0.05 0.11 0.25 -0.04 3.68 4.04 1xsxA7 PRO 22 HD3 0.05 0.27 0.19 -0.04 3.65 4.11 1xsxA7 LYS 23 H 0.36 0.21 0.19 -0.55 8.42 8.63 1xsxA7 LYS 23 HA -0.32 0.14 0.38 -0.75 4.32 3.76 1xsxA7 LYS 23 HB2 -0.27 0.05 0.12 -0.04 1.87 1.73 1xsxA7 LYS 23 HB3 0.00 0.02 0.06 -0.04 1.79 1.82 1xsxA7 LYS 23 HG2 -0.18 -0.01 0.08 -0.04 1.46 1.31 1xsxA7 LYS 23 HG3 -0.18 0.01 -0.00 -0.04 1.46 1.25 1xsxA7 LYS 23 HD2 -0.03 0.03 -0.29 -0.04 1.69 1.36 1xsxA7 LYS 23 HD3 0.05 -0.10 -0.06 -0.04 1.68 1.52 1xsxA7 LYS 23 HE2 0.11 0.01 -0.04 -0.04 2.99 3.03 1xsxA7 LYS 23 HE3 0.04 0.03 -0.03 -0.04 2.99 2.99 1xsxA7 THR 24 H 0.04 0.05 -0.39 -0.55 8.28 7.43 1xsxA7 THR 24 HA -0.02 0.09 0.45 -0.75 4.39 4.15 1xsxA7 THR 24 HB -0.01 0.06 0.03 -0.04 4.32 4.36 1xsxA7 THR 24 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1xsxA7 ARG 25 H 0.03 0.20 -0.24 -0.55 8.46 7.90 1xsxA7 ARG 25 HA 0.04 0.04 0.36 -0.75 4.34 4.02 1xsxA7 ARG 25 HB2 0.04 -0.05 0.09 -0.04 1.90 1.94 1xsxA7 ARG 25 HB3 0.04 0.10 -0.09 -0.04 1.80 1.81 1xsxA7 ARG 25 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 1xsxA7 ARG 25 HG3 0.01 0.07 0.07 -0.04 1.67 1.78 1xsxA7 ARG 25 HD2 0.02 0.07 0.02 -0.04 3.22 3.29 1xsxA7 ARG 25 HD3 0.03 -0.07 0.15 -0.04 3.22 3.29 1xsxA7 ILE 26 H 0.01 0.15 -1.11 -0.55 8.25 6.75 1xsxA7 ILE 26 HA 0.03 0.17 0.53 -0.75 4.18 4.16 1xsxA7 ILE 26 HB -0.03 0.10 0.03 -0.04 1.89 1.95 1xsxA7 ILE 26 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.31 1xsxA7 ILE 26 HG13 -0.05 0.10 -0.02 -0.04 1.21 1.20 1xsxA7 ILE 26 HG23 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1xsxA7 ILE 26 HD13 -0.18 -0.02 -0.04 -0.04 0.88 0.59 1xsxA7 MET 27 H 0.03 0.48 -0.16 -0.55 8.47 8.27 1xsxA7 MET 27 HA 0.03 0.01 0.47 -0.75 4.52 4.27 1xsxA7 MET 27 HB2 0.04 0.17 0.21 -0.04 2.15 2.52 1xsxA7 MET 27 HB3 0.03 0.01 0.04 -0.04 2.03 2.07 1xsxA7 MET 27 HG2 0.03 -0.03 0.06 -0.04 2.63 2.64 1xsxA7 MET 27 HG3 -0.00 0.01 0.16 -0.04 2.56 2.69 1xsxA7 MET 27 HE3 -0.08 0.00 0.01 -0.04 2.10 1.99 1xsxA7 TYR 28 H 0.15 0.22 -0.30 -0.55 8.29 7.80 1xsxA7 TYR 28 HA -0.00 0.03 0.30 -0.75 4.56 4.13 1xsxA7 TYR 28 HB2 -0.00 -0.06 0.07 -0.04 3.06 3.03 1xsxA7 TYR 28 HB3 -0.00 0.16 -0.02 -0.04 2.98 3.07 1xsxA7 TYR 28 HD2 0.00 0.01 -0.05 -0.04 7.15 7.07 1xsxA7 TYR 28 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1xsxA7 GLY 29 H 0.04 0.22 -1.38 -0.55 8.43 6.77 1xsxA7 GLY 29 HA2 -0.04 0.10 0.69 -0.51 4.01 4.24 1xsxA7 GLY 29 HA3 0.01 -0.01 0.27 -0.51 4.01 3.77 1xsxA7 ALA 30 H -0.02 0.50 0.17 -0.55 8.40 8.51 1xsxA7 ALA 30 HA -0.06 0.13 0.42 -0.75 4.34 4.08 1xsxA7 ALA 30 HB3 -0.03 -0.03 -0.00 -0.04 1.41 1.31 1xsxA7 ASN 31 H -0.02 0.14 0.13 -0.55 8.53 8.24 1xsxA7 ASN 31 HA 0.01 0.17 0.42 -0.75 4.76 4.60 1xsxA7 ASN 31 HB2 -0.00 -0.07 0.10 -0.04 2.88 2.87 1xsxA7 ASN 31 HB3 0.02 0.03 0.13 -0.04 2.79 2.92 1xsxA7 ASN 31 HD21 0.01 0.00 0.06 -0.04 7.03 7.06 1xsxA7 ASN 31 HD22 0.00 0.03 0.01 -0.04 7.74 7.74 1xsxA7 LEU 32 H 0.02 0.01 -1.25 -0.55 8.37 6.60 1xsxA7 LEU 32 HA 0.04 -0.09 0.28 -0.75 4.35 3.82 1xsxA7 LEU 32 HB2 0.08 0.20 -0.09 -0.04 1.64 1.79 1xsxA7 LEU 32 HB3 0.21 -0.07 0.10 -0.04 1.64 1.84 1xsxA7 LEU 32 HG 0.04 0.09 -0.11 -0.04 1.64 1.62 1xsxA7 LEU 32 HD13 0.06 -0.09 -0.10 -0.04 0.93 0.77 1xsxA7 LEU 32 HD23 0.01 0.02 -0.22 -0.04 0.89 0.65 1xsxA7 SER 33 H 0.02 0.13 -0.01 -0.55 8.46 8.06 1xsxA7 SER 33 HA -0.08 0.27 0.47 -0.75 4.49 4.39 1xsxA7 SER 33 HB2 0.00 -0.29 0.12 -0.04 3.95 3.74 1xsxA7 SER 33 HB3 -0.03 0.16 0.15 -0.04 3.93 4.16 1xsxA7 TYR 34 H 0.14 0.05 -1.47 -0.55 8.29 6.46 1xsxA7 TYR 34 HA -0.01 -0.06 0.17 -0.75 4.56 3.91 1xsxA7 TYR 34 HB2 -0.01 0.01 -0.03 -0.04 3.06 2.99 1xsxA7 TYR 34 HB3 -0.01 0.07 0.01 -0.04 2.98 3.01 1xsxA7 TYR 34 HD2 0.00 0.15 -0.16 -0.04 7.15 7.11 1xsxA7 TYR 34 HE2 0.00 0.05 -0.00 -0.04 6.85 6.86 1xsxA7 ALA 35 H -1.57 0.13 -0.45 -0.55 8.40 5.96 1xsxA7 ALA 35 HA -0.17 0.05 0.41 -0.75 4.34 3.87 1xsxA7 ALA 35 HB3 -0.42 0.00 0.09 -0.04 1.41 1.05 1xsxA7 LEU 36 H -0.22 0.62 0.13 -0.55 8.37 8.36 1xsxA7 LEU 36 HA -0.06 0.18 0.75 -0.75 4.35 4.47 1xsxA7 LEU 36 HB2 -0.08 -0.00 0.18 -0.04 1.64 1.70 1xsxA7 LEU 36 HB3 -0.02 -0.04 -0.05 -0.04 1.64 1.49 1xsxA7 LEU 36 HG -0.05 0.01 0.04 -0.04 1.64 1.61 1xsxA7 LEU 36 HD13 -0.08 0.00 -0.12 -0.04 0.93 0.69 1xsxA7 LEU 36 HD23 -0.03 0.00 0.01 -0.04 0.89 0.83 1xsxA7 THR 37 H -0.03 0.46 -0.24 -0.55 8.28 7.93 1xsxA7 THR 37 HA 0.20 0.05 0.26 -0.75 4.39 4.15 1xsxA7 THR 37 HB 0.05 -0.04 -0.50 -0.04 4.32 3.79 1xsxA7 THR 37 HG23 0.06 0.02 -0.20 -0.04 1.22 1.05 1xsxA7 GLY 38 H 0.03 0.44 -0.66 -0.55 8.43 7.69 1xsxA7 GLY 38 HA2 0.02 -0.06 0.30 -0.51 4.01 3.76 1xsxA7 GLY 38 HA3 0.04 0.19 0.23 -0.51 4.01 3.96 1xsxA7 ARG 39 H -0.01 0.79 -0.68 -0.55 8.46 8.01 1xsxA7 ARG 39 HA -0.06 0.02 0.41 -0.75 4.34 3.96 1xsxA7 ARG 39 HB2 -0.09 0.04 0.12 -0.04 1.90 1.93 1xsxA7 ARG 39 HB3 -0.18 0.00 0.05 -0.04 1.80 1.63 1xsxA7 ARG 39 HG2 -0.19 -0.07 0.04 -0.04 1.67 1.41 1xsxA7 ARG 39 HG3 -0.14 0.01 0.02 -0.04 1.67 1.53 1xsxA7 ARG 39 HD2 -0.30 0.00 -0.06 -0.04 3.22 2.83 1xsxA7 ARG 39 HD3 -0.73 -0.03 -0.23 -0.04 3.22 2.19 1xsxA7 TYR 40 H 0.06 0.69 -0.01 -0.55 8.29 8.47 1xsxA7 TYR 40 HA -0.01 0.08 0.52 -0.75 4.56 4.40 1xsxA7 TYR 40 HB2 -0.02 0.04 0.12 -0.04 3.06 3.16 1xsxA7 TYR 40 HB3 -0.02 -0.03 -0.08 -0.04 2.98 2.81 1xsxA7 TYR 40 HD2 -0.02 -0.05 -0.01 -0.04 7.15 7.03 1xsxA7 TYR 40 HE2 -0.02 0.00 0.04 -0.04 6.85 6.84 1xsxA7 ILE 41 H 0.08 0.37 -0.20 -0.55 8.25 7.95 1xsxA7 ILE 41 HA 0.06 0.04 0.35 -0.75 4.18 3.87 1xsxA7 ILE 41 HB 0.02 0.10 0.14 -0.04 1.89 2.11 1xsxA7 ILE 41 HG12 -0.14 0.03 -0.06 -0.04 1.49 1.29 1xsxA7 ILE 41 HG13 -0.01 -0.04 -0.10 -0.04 1.21 1.02 1xsxA7 ILE 41 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 1xsxA7 ILE 41 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 1xsxA7 LYS 42 H 0.05 0.59 -0.05 -0.55 8.42 8.45 1xsxA7 LYS 42 HA 0.06 0.01 0.36 -0.75 4.32 4.00 1xsxA7 LYS 42 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 1xsxA7 LYS 42 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 1xsxA7 LYS 42 HG2 0.04 -0.02 0.05 -0.04 1.46 1.49 1xsxA7 LYS 42 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 1xsxA7 LYS 42 HD2 0.01 0.03 -0.23 -0.04 1.69 1.47 1xsxA7 LYS 42 HD3 0.03 -0.09 0.10 -0.04 1.68 1.68 1xsxA7 LYS 42 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1xsxA7 LYS 42 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1xsxA7 MET 43 H 0.01 0.42 -0.40 -0.55 8.47 7.95 1xsxA7 MET 43 HA 0.00 0.03 0.41 -0.75 4.52 4.21 1xsxA7 MET 43 HB2 -0.07 0.16 0.16 -0.04 2.15 2.36 1xsxA7 MET 43 HB3 0.03 0.03 0.11 -0.04 2.03 2.17 1xsxA7 MET 43 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.53 1xsxA7 MET 43 HG3 0.01 -0.05 -0.02 -0.04 2.56 2.46 1xsxA7 MET 43 HE3 -0.02 -0.00 -0.03 -0.04 2.10 2.01 1xsxA7 LEU 44 H 0.07 0.59 -0.18 -0.55 8.37 8.30 1xsxA7 LEU 44 HA 0.05 0.05 0.32 -0.75 4.35 4.01 1xsxA7 LEU 44 HB2 0.07 0.16 0.14 -0.04 1.64 1.97 1xsxA7 LEU 44 HB3 0.05 -0.13 0.02 -0.04 1.64 1.53 1xsxA7 LEU 44 HG 0.12 0.08 0.10 -0.04 1.64 1.89 1xsxA7 LEU 44 HD13 0.07 -0.05 -0.13 -0.04 0.93 0.78 1xsxA7 LEU 44 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 1xsxA7 MET 45 H 0.05 0.38 -0.61 -0.55 8.47 7.75 1xsxA7 MET 45 HA 0.04 -0.03 0.70 -0.75 4.52 4.48 1xsxA7 MET 45 HB2 0.04 0.14 0.21 -0.04 2.15 2.50 1xsxA7 MET 45 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 1xsxA7 MET 45 HG2 0.09 0.08 0.01 -0.04 2.63 2.76 1xsxA7 MET 45 HG3 0.11 -0.07 -0.11 -0.04 2.56 2.44 1xsxA7 MET 45 HE3 0.12 -0.02 -0.16 -0.04 2.10 2.00 1xsxA7 ASP 46 H 0.03 0.75 0.15 -0.55 8.40 8.78 1xsxA7 ASP 46 HA 0.01 0.00 0.42 -0.75 4.63 4.32 1xsxA7 ASP 46 HB2 0.01 0.10 0.17 -0.04 2.71 2.95 1xsxA7 ASP 46 HB3 0.01 0.03 0.01 -0.04 2.70 2.70 1xsxA7 LEU 47 H 0.02 0.43 -0.48 -0.55 8.37 7.80 1xsxA7 LEU 47 HA 0.01 0.10 0.66 -0.75 4.35 4.37 1xsxA7 LEU 47 HB2 0.02 0.11 0.00 -0.04 1.64 1.73 1xsxA7 LEU 47 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1xsxA7 LEU 47 HG 0.01 -0.01 0.01 -0.04 1.64 1.61 1xsxA7 LEU 47 HD13 0.01 0.06 -0.16 -0.04 0.93 0.79 1xsxA7 LEU 47 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 1xsxA7 GLU 48 H 0.02 0.24 -0.53 -0.55 8.60 7.79 1xsxA7 GLU 48 HA 0.02 -0.00 0.39 -0.75 4.29 3.94 1xsxA7 GLU 48 HB2 0.01 0.03 -0.38 -0.04 2.09 1.71 1xsxA7 GLU 48 HB3 0.01 0.03 0.47 -0.04 1.99 2.46 1xsxA7 GLU 48 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 1xsxA7 GLU 48 HG3 0.01 -0.13 -0.01 -0.04 2.34 2.17 1xsxA7 ILE 49 H 0.03 0.14 0.29 -0.55 8.25 8.16 1xsxA7 ILE 49 HA 0.02 -0.08 0.64 -0.75 4.18 4.00 1xsxA7 ILE 49 HB 0.03 0.10 0.04 -0.04 1.89 2.03 1xsxA7 ILE 49 HG12 0.01 -0.07 -0.09 -0.04 1.49 1.30 1xsxA7 ILE 49 HG13 0.01 0.15 -0.02 -0.04 1.21 1.31 1xsxA7 ILE 49 HG23 0.02 -0.05 -0.07 -0.04 0.93 0.79 1xsxA7 ILE 49 HD13 0.02 -0.02 -0.44 -0.04 0.88 0.39 1xsxA7 ILE 50 H 0.04 0.24 0.04 -0.55 8.25 8.03 1xsxA7 ILE 50 HA 0.06 0.22 1.02 -0.75 4.18 4.72 1xsxA7 ILE 50 HB 0.10 -0.03 -0.03 -0.04 1.89 1.89 1xsxA7 ILE 50 HG12 0.07 0.08 -0.10 -0.04 1.49 1.50 1xsxA7 ILE 50 HG13 0.06 -0.10 -0.21 -0.04 1.21 0.92 1xsxA7 ILE 50 HG23 0.19 0.04 -0.10 -0.04 0.93 1.03 1xsxA7 ILE 50 HD13 0.08 0.02 -0.06 -0.04 0.88 0.88 1xsxA7 ARG 51 H 0.05 1.29 0.26 -0.55 8.46 9.51 1xsxA7 ARG 51 HA 0.01 0.15 0.75 -0.75 4.34 4.50 1xsxA7 ARG 51 HB2 0.02 -0.06 -0.49 -0.04 1.90 1.33 1xsxA7 ARG 51 HB3 0.02 -0.08 -0.47 -0.04 1.80 1.22 1xsxA7 ARG 51 HG2 0.00 0.04 -0.19 -0.04 1.67 1.48 1xsxA7 ARG 51 HG3 -0.01 0.04 -0.21 -0.04 1.67 1.45 1xsxA7 ARG 51 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1xsxA7 ARG 51 HD3 0.01 -0.05 -0.07 -0.04 3.22 3.07 1xsxA7 GLN 52 H -0.02 0.17 0.10 -0.55 8.47 8.18 1xsxA7 GLN 52 HA -0.12 0.39 0.92 -0.75 4.36 4.79 1xsxA7 GLN 52 HB2 -0.09 -0.07 -0.03 -0.04 2.15 1.92 1xsxA7 GLN 52 HB3 -0.10 0.03 -0.00 -0.04 2.02 1.91 1xsxA7 GLN 52 HG2 -0.02 0.02 0.11 -0.04 2.40 2.46 1xsxA7 GLN 52 HG3 -0.03 -0.01 0.22 -0.04 2.39 2.53 1xsxA7 GLN 52 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 1xsxA7 GLN 52 HE22 -0.03 0.01 -0.00 -0.04 7.69 7.63 1xsxA7 GLU 53 H -0.09 0.51 -0.06 -0.55 8.60 8.41 1xsxA7 GLU 53 HA -0.03 0.14 0.85 -0.75 4.29 4.49 1xsxA7 GLU 53 HB2 -0.02 -0.04 -0.11 -0.04 2.09 1.88 1xsxA7 GLU 53 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1xsxA7 GLU 53 HG2 -0.01 -0.01 -0.20 -0.04 2.34 2.07 1xsxA7 GLU 53 HG3 -0.00 0.04 -0.10 -0.04 2.34 2.23 1xsxA7 GLY 54 H -0.04 0.18 -0.01 -0.55 8.43 8.02 1xsxA7 GLY 54 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.79 1xsxA7 GLY 54 HA3 -0.03 0.10 0.30 -0.51 4.01 3.87 1xsxA7 LYS 55 H -0.06 0.08 -0.01 -0.55 8.42 7.87 1xsxA7 LYS 55 HA -0.12 -0.02 0.24 -0.75 4.32 3.68 1xsxA7 LYS 55 HB2 -0.04 -0.04 -0.03 -0.04 1.87 1.72 1xsxA7 LYS 55 HB3 -0.04 0.11 0.02 -0.04 1.79 1.85 1xsxA7 LYS 55 HG2 -0.05 -0.02 0.11 -0.04 1.46 1.45 1xsxA7 LYS 55 HG3 -0.03 -0.01 0.05 -0.04 1.46 1.43 1xsxA7 LYS 55 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1xsxA7 LYS 55 HD3 -0.00 -0.01 0.10 -0.04 1.68 1.72 1xsxA7 LYS 55 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 1xsxA7 LYS 55 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1xsxA7 GLN 56 H -0.17 -0.06 -0.83 -0.55 8.47 6.86 1xsxA7 GLN 56 HA -0.12 0.02 0.70 -0.75 4.36 4.21 1xsxA7 GLN 56 HB2 -0.04 0.36 -0.12 -0.04 2.15 2.31 1xsxA7 GLN 56 HB3 -0.04 -0.07 -0.10 -0.04 2.02 1.78 1xsxA7 GLN 56 HG2 0.07 -0.13 -0.35 -0.04 2.40 1.95 1xsxA7 GLN 56 HG3 0.05 -0.08 -0.12 -0.04 2.39 2.21 1xsxA7 GLN 56 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 1xsxA7 GLN 56 HE22 0.02 -0.08 -0.00 -0.04 7.69 7.59 1xsxA7 TYR 57 H 0.22 0.33 -0.09 -0.55 8.29 8.19 1xsxA7 TYR 57 HA 0.01 0.21 0.94 -0.75 4.56 4.98 1xsxA7 TYR 57 HB2 0.02 0.19 0.14 -0.04 3.06 3.37 1xsxA7 TYR 57 HB3 0.02 -0.00 0.01 -0.04 2.98 2.97 1xsxA7 TYR 57 HD2 0.02 0.11 -0.03 -0.04 7.15 7.21 1xsxA7 TYR 57 HE2 0.02 -0.14 -0.02 -0.04 6.85 6.67 1xsxA7 MET 58 H 0.05 1.27 0.47 -0.55 8.47 9.71 1xsxA7 MET 58 HA 0.06 0.20 1.09 -0.75 4.52 5.12 1xsxA7 MET 58 HB2 0.02 0.00 -0.09 -0.04 2.15 2.04 1xsxA7 MET 58 HB3 0.01 -0.07 -0.21 -0.04 2.03 1.73 1xsxA7 MET 58 HG2 0.02 0.17 -0.03 -0.04 2.63 2.74 1xsxA7 MET 58 HG3 0.02 0.04 0.16 -0.04 2.56 2.74 1xsxA7 MET 58 HE3 0.01 0.02 -0.06 -0.04 2.10 2.03 1xsxA7 LEU 59 H 0.03 0.30 0.14 -0.55 8.37 8.30 1xsxA7 LEU 59 HA 0.04 0.15 0.91 -0.75 4.35 4.69 1xsxA7 LEU 59 HB2 0.02 -0.04 -0.03 -0.04 1.64 1.55 1xsxA7 LEU 59 HB3 0.03 0.05 -0.32 -0.04 1.64 1.36 1xsxA7 LEU 59 HG 0.02 -0.05 -0.28 -0.04 1.64 1.29 1xsxA7 LEU 59 HD13 0.02 0.03 -0.03 -0.04 0.93 0.90 1xsxA7 LEU 59 HD23 0.02 0.06 0.05 -0.04 0.89 0.98 1xsxA7 THR 60 H 0.02 0.51 0.21 -0.55 8.28 8.48 1xsxA7 THR 60 HA 0.01 0.22 0.66 -0.75 4.39 4.53 1xsxA7 THR 60 HB 0.01 0.03 -0.01 -0.04 4.32 4.31 1xsxA7 THR 60 HG23 0.02 -0.02 -0.61 -0.04 1.22 0.58 1xsxA7 LYS 61 H 0.01 0.21 0.11 -0.55 8.42 8.20 1xsxA7 LYS 61 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1xsxA7 LYS 61 HB2 0.01 0.06 0.04 -0.04 1.87 1.93 1xsxA7 LYS 61 HB3 0.01 0.05 0.14 -0.04 1.79 1.94 1xsxA7 LYS 61 HG2 0.01 -0.27 0.10 -0.04 1.46 1.26 1xsxA7 LYS 61 HG3 0.01 0.09 -0.06 -0.04 1.46 1.46 1xsxA7 LYS 61 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 1xsxA7 LYS 61 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1xsxA7 LYS 61 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1xsxA7 LYS 61 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 1xsxA7 LYS 62 H 0.01 0.05 -0.36 -0.55 8.42 7.57 1xsxA7 LYS 62 HA 0.01 0.06 0.45 -0.75 4.32 4.08 1xsxA7 LYS 62 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 1xsxA7 LYS 62 HB3 0.01 0.07 0.09 -0.04 1.79 1.91 1xsxA7 LYS 62 HG2 0.01 -0.15 0.02 -0.04 1.46 1.30 1xsxA7 LYS 62 HG3 0.01 0.10 0.08 -0.04 1.46 1.60 1xsxA7 LYS 62 HD2 0.01 0.11 0.07 -0.04 1.69 1.84 1xsxA7 LYS 62 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 1xsxA7 LYS 62 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1xsxA7 LYS 62 HE3 0.01 -0.06 0.01 -0.04 2.99 2.90 1xsxA7 GLY 63 H 0.01 0.04 -0.12 -0.55 8.43 7.81 1xsxA7 GLY 63 HA2 0.01 0.00 0.45 -0.51 4.01 3.97 1xsxA7 GLY 63 HA3 0.02 0.11 0.44 -0.51 4.01 4.07 1xsxA7 GLU 64 H 0.01 0.56 -0.22 -0.55 8.60 8.40 1xsxA7 GLU 64 HA 0.01 0.04 0.43 -0.75 4.29 4.02 1xsxA7 GLU 64 HB2 0.01 0.02 -0.06 -0.04 2.09 2.03 1xsxA7 GLU 64 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1xsxA7 GLU 64 HG2 0.01 -0.03 -0.16 -0.04 2.34 2.13 1xsxA7 GLU 64 HG3 0.01 0.15 0.07 -0.04 2.34 2.53 1xsxA7 GLU 65 H 0.01 0.47 -0.19 -0.55 8.60 8.35 1xsxA7 GLU 65 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 1xsxA7 GLU 65 HB2 0.01 0.17 0.27 -0.04 2.09 2.50 1xsxA7 GLU 65 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1xsxA7 GLU 65 HG2 0.01 -0.05 0.08 -0.04 2.34 2.33 1xsxA7 GLU 65 HG3 0.01 0.07 0.09 -0.04 2.34 2.47 1xsxA7 LEU 66 H 0.01 0.49 -0.33 -0.55 8.37 7.99 1xsxA7 LEU 66 HA -0.00 0.01 0.57 -0.75 4.35 4.17 1xsxA7 LEU 66 HB2 -0.01 0.02 0.09 -0.04 1.64 1.70 1xsxA7 LEU 66 HB3 0.00 0.16 0.19 -0.04 1.64 1.95 1xsxA7 LEU 66 HG -0.01 0.01 -0.27 -0.04 1.64 1.32 1xsxA7 LEU 66 HD13 -0.04 -0.06 0.07 -0.04 0.93 0.85 1xsxA7 LEU 66 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1xsxA7 LEU 67 H 0.01 0.53 -0.05 -0.55 8.37 8.31 1xsxA7 LEU 67 HA 0.01 -0.04 0.35 -0.75 4.35 3.93 1xsxA7 LEU 67 HB2 0.01 0.11 0.25 -0.04 1.64 1.98 1xsxA7 LEU 67 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.59 1xsxA7 LEU 67 HG 0.02 0.03 -0.02 -0.04 1.64 1.62 1xsxA7 LEU 67 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1xsxA7 LEU 67 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1xsxA7 GLU 68 H 0.02 0.46 -0.36 -0.55 8.60 8.17 1xsxA7 GLU 68 HA 0.02 0.03 0.49 -0.75 4.29 4.08 1xsxA7 GLU 68 HB2 0.02 0.08 0.11 -0.04 2.09 2.25 1xsxA7 GLU 68 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1xsxA7 GLU 68 HG2 0.02 -0.05 0.03 -0.04 2.34 2.29 1xsxA7 GLU 68 HG3 0.02 -0.00 0.04 -0.04 2.34 2.35 1xsxA7 ASP 69 H 0.02 0.45 -0.05 -0.55 8.40 8.28 1xsxA7 ASP 69 HA 0.04 -0.02 0.45 -0.75 4.63 4.35 1xsxA7 ASP 69 HB2 0.00 -0.01 0.25 -0.04 2.71 2.91 1xsxA7 ASP 69 HB3 0.01 -0.06 0.09 -0.04 2.70 2.70 1xsxA7 ILE 70 H 0.02 0.85 0.05 -0.55 8.25 8.62 1xsxA7 ILE 70 HA 0.09 -0.05 0.40 -0.75 4.18 3.86 1xsxA7 ILE 70 HB -0.02 -0.02 0.09 -0.04 1.89 1.90 1xsxA7 ILE 70 HG12 0.07 0.02 -0.06 -0.04 1.49 1.48 1xsxA7 ILE 70 HG13 0.21 -0.08 0.08 -0.04 1.21 1.37 1xsxA7 ILE 70 HG23 0.03 0.06 -0.00 -0.04 0.93 0.98 1xsxA7 ILE 70 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.75 1xsxA7 ARG 71 H 0.06 0.44 -0.43 -0.55 8.46 7.98 1xsxA7 ARG 71 HA 0.06 -0.03 0.39 -0.75 4.34 4.01 1xsxA7 ARG 71 HB2 0.04 0.14 0.20 -0.04 1.90 2.24 1xsxA7 ARG 71 HB3 0.04 0.13 0.25 -0.04 1.80 2.18 1xsxA7 ARG 71 HG2 0.02 -0.03 -0.15 -0.04 1.67 1.47 1xsxA7 ARG 71 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 1xsxA7 ARG 71 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1xsxA7 ARG 71 HD3 0.02 0.02 0.02 -0.04 3.22 3.24 1xsxA7 LYS 72 H 0.06 0.63 -0.02 -0.55 8.42 8.54 1xsxA7 LYS 72 HA 0.02 0.00 0.48 -0.75 4.32 4.07 1xsxA7 LYS 72 HB2 0.07 0.06 0.22 -0.04 1.87 2.18 1xsxA7 LYS 72 HB3 0.03 -0.07 0.07 -0.04 1.79 1.79 1xsxA7 LYS 72 HG2 0.03 -0.06 0.07 -0.04 1.46 1.46 1xsxA7 LYS 72 HG3 0.04 0.23 0.10 -0.04 1.46 1.79 1xsxA7 LYS 72 HD2 0.02 -0.03 0.03 -0.04 1.69 1.66 1xsxA7 LYS 72 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1xsxA7 LYS 72 HE2 0.03 0.03 0.03 -0.04 2.99 3.04 1xsxA7 LYS 72 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1xsxA7 PHE 73 H 0.20 0.72 0.06 -0.55 8.34 8.76 1xsxA7 PHE 73 HA -0.00 -0.04 0.38 -0.75 4.62 4.21 1xsxA7 PHE 73 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 1xsxA7 PHE 73 HB3 -0.00 0.17 0.18 -0.04 3.06 3.37 1xsxA7 PHE 73 HD2 -0.00 0.09 0.06 -0.04 7.28 7.38 1xsxA7 PHE 73 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1xsxA7 PHE 73 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.21 1xsxA7 ASN 74 H 0.21 0.70 -0.17 -0.55 8.53 8.72 1xsxA7 ASN 74 HA -0.78 -0.06 0.43 -0.75 4.76 3.59 1xsxA7 ASN 74 HB2 0.15 0.20 0.17 -0.04 2.88 3.36 1xsxA7 ASN 74 HB3 -0.03 0.06 0.03 -0.04 2.79 2.82 1xsxA7 ASN 74 HD21 -0.05 0.03 -0.03 -0.04 7.03 6.95 1xsxA7 ASN 74 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1xsxA7 GLU 75 H -0.07 0.47 -0.26 -0.55 8.60 8.19 1xsxA7 GLU 75 HA -0.07 0.01 0.53 -0.75 4.29 4.00 1xsxA7 GLU 75 HB2 -0.03 0.13 0.35 -0.04 2.09 2.51 1xsxA7 GLU 75 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.88 1xsxA7 GLU 75 HG2 -0.03 -0.05 0.06 -0.04 2.34 2.28 1xsxA7 GLU 75 HG3 -0.02 0.08 0.07 -0.04 2.34 2.43 1xsxA7 MET 76 H -0.08 0.84 0.15 -0.55 8.47 8.83 1xsxA7 MET 76 HA -0.06 0.01 0.48 -0.75 4.52 4.20 1xsxA7 MET 76 HB2 -0.05 0.05 0.11 -0.04 2.15 2.23 1xsxA7 MET 76 HB3 -0.03 -0.04 0.03 -0.04 2.03 1.95 1xsxA7 MET 76 HG2 -0.02 -0.03 0.02 -0.04 2.63 2.56 1xsxA7 MET 76 HG3 -0.00 -0.01 -0.02 -0.04 2.56 2.49 1xsxA7 MET 76 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1xsxA7 ARG 77 H -0.32 1.07 0.03 -0.55 8.46 8.68 1xsxA7 ARG 77 HA -0.16 -0.03 0.43 -0.75 4.34 3.83 1xsxA7 ARG 77 HB2 -0.87 0.01 0.09 -0.04 1.90 1.10 1xsxA7 ARG 77 HB3 -0.70 0.02 0.15 -0.04 1.80 1.23 1xsxA7 ARG 77 HG2 -0.14 -0.07 0.04 -0.04 1.67 1.46 1xsxA7 ARG 77 HG3 -0.15 -0.03 -0.00 -0.04 1.67 1.45 1xsxA7 ARG 77 HD2 -0.25 -0.02 -0.04 -0.04 3.22 2.87 1xsxA7 ARG 77 HD3 -0.20 0.05 -0.22 -0.04 3.22 2.81 1xsxA7 LYS 78 H -0.22 0.59 -0.18 -0.55 8.42 8.06 1xsxA7 LYS 78 HA -0.09 -0.03 0.44 -0.75 4.32 3.89 1xsxA7 LYS 78 HB2 -0.09 -0.05 0.16 -0.04 1.87 1.85 1xsxA7 LYS 78 HB3 -0.10 0.24 0.27 -0.04 1.79 2.16 1xsxA7 LYS 78 HG2 -0.05 0.02 -0.19 -0.04 1.46 1.20 1xsxA7 LYS 78 HG3 -0.05 -0.10 0.02 -0.04 1.46 1.30 1xsxA7 LYS 78 HD2 -0.04 0.03 0.02 -0.04 1.69 1.66 1xsxA7 LYS 78 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.58 1xsxA7 LYS 78 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.92 1xsxA7 LYS 78 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1xsxA7 ASN 79 H -0.09 0.53 -0.29 -0.55 8.53 8.14 1xsxA7 ASN 79 HA -0.04 -0.02 0.44 -0.75 4.76 4.39 1xsxA7 ASN 79 HB2 -0.05 0.23 0.26 -0.04 2.88 3.28 1xsxA7 ASN 79 HB3 -0.04 -0.00 0.05 -0.04 2.79 2.76 1xsxA7 ASN 79 HD21 -0.03 0.02 0.03 -0.04 7.03 7.01 1xsxA7 ASN 79 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.67 1xsxA7 MET 80 H -0.06 0.78 -0.10 -0.55 8.47 8.54 1xsxA7 MET 80 HA -0.03 -0.02 0.41 -0.75 4.52 4.12 1xsxA7 MET 80 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1xsxA7 MET 80 HB3 -0.05 0.21 0.29 -0.04 2.03 2.43 1xsxA7 MET 80 HG2 -0.02 -0.07 -0.09 -0.04 2.63 2.40 1xsxA7 MET 80 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 1xsxA7 MET 80 HE3 -0.01 -0.02 -0.07 -0.04 2.10 1.97 1xsxA7 ASP 81 H -0.05 0.57 -0.03 -0.55 8.40 8.34 1xsxA7 ASP 81 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 1xsxA7 ASP 81 HB2 -0.04 0.11 0.19 -0.04 2.71 2.92 1xsxA7 ASP 81 HB3 -0.03 0.04 0.02 -0.04 2.70 2.68 1xsxA7 GLN 82 H -0.03 0.66 -0.22 -0.55 8.47 8.34 1xsxA7 GLN 82 HA -0.02 -0.02 0.43 -0.75 4.36 4.00 1xsxA7 GLN 82 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 1xsxA7 GLN 82 HB3 -0.03 0.09 0.27 -0.04 2.02 2.31 1xsxA7 GLN 82 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1xsxA7 GLN 82 HG3 -0.02 -0.05 -0.02 -0.04 2.39 2.26 1xsxA7 GLN 82 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1xsxA7 GLN 82 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.61 1xsxA7 LEU 83 H -0.02 1.04 0.03 -0.55 8.37 8.87 1xsxA7 LEU 83 HA -0.01 -0.04 0.46 -0.75 4.35 4.01 1xsxA7 LEU 83 HB2 -0.02 0.11 0.23 -0.04 1.64 1.92 1xsxA7 LEU 83 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 1xsxA7 LEU 83 HG -0.02 0.05 0.10 -0.04 1.64 1.73 1xsxA7 LEU 83 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 1xsxA7 LEU 83 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1xsxA7 LYS 84 H -0.02 1.05 -0.01 -0.55 8.42 8.89 1xsxA7 LYS 84 HA -0.01 -0.05 0.39 -0.75 4.32 3.89 1xsxA7 LYS 84 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 1xsxA7 LYS 84 HB3 -0.01 0.15 0.21 -0.04 1.79 2.10 1xsxA7 LYS 84 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.39 1xsxA7 LYS 84 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 1xsxA7 LYS 84 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1xsxA7 LYS 84 HD3 -0.01 0.05 -0.25 -0.04 1.68 1.43 1xsxA7 LYS 84 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xsxA7 LYS 84 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1xsxA7 GLU 85 H -0.01 0.67 -0.23 -0.55 8.60 8.49 1xsxA7 GLU 85 HA -0.01 -0.03 0.45 -0.75 4.29 3.94 1xsxA7 GLU 85 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.12 1xsxA7 GLU 85 HB3 -0.01 0.22 0.24 -0.04 1.99 2.39 1xsxA7 GLU 85 HG2 -0.01 0.03 -0.27 -0.04 2.34 2.05 1xsxA7 GLU 85 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.20 1xsxA7 LYS 86 H -0.01 0.51 -0.16 -0.55 8.42 8.21 1xsxA7 LYS 86 HA -0.01 -0.01 0.43 -0.75 4.32 3.98 1xsxA7 LYS 86 HB2 -0.01 0.12 0.25 -0.04 1.87 2.19 1xsxA7 LYS 86 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.74 1xsxA7 LYS 86 HG2 -0.01 -0.04 0.08 -0.04 1.46 1.45 1xsxA7 LYS 86 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 1xsxA7 LYS 86 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1xsxA7 LYS 86 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1xsxA7 LYS 86 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 1xsxA7 LYS 86 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1xsxA7 ILE 87 H -0.01 0.51 -0.32 -0.55 8.25 7.88 1xsxA7 ILE 87 HA -0.00 -0.00 0.49 -0.75 4.18 3.91 1xsxA7 ILE 87 HB -0.00 0.24 0.22 -0.04 1.89 2.30 1xsxA7 ILE 87 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1xsxA7 ILE 87 HG13 -0.01 0.18 0.05 -0.04 1.21 1.39 1xsxA7 ILE 87 HG23 -0.00 -0.03 -0.03 -0.04 0.93 0.82 1xsxA7 ILE 87 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 1xsxA7 ASN 88 H -0.00 0.51 -0.03 -0.55 8.53 8.45 1xsxA7 ASN 88 HA -0.00 -0.03 0.28 -0.75 4.76 4.26 1xsxA7 ASN 88 HB2 -0.00 0.11 0.15 -0.04 2.88 3.10 1xsxA7 ASN 88 HB3 -0.00 -0.01 -0.05 -0.04 2.79 2.69 1xsxA7 ASN 88 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1xsxA7 ASN 88 HD22 -0.00 -0.04 0.05 -0.04 7.74 7.71 1xsxA7 SER 89 H -0.00 0.47 -0.39 -0.55 8.46 7.98 1xsxA7 SER 89 HA -0.00 0.03 0.47 -0.75 4.49 4.24 1xsxA7 SER 89 HB2 -0.00 0.04 0.11 -0.04 3.95 4.05 1xsxA7 SER 89 HB3 -0.00 0.10 0.12 -0.04 3.93 4.11 1xsxA7 VAL 90 H -0.00 0.44 -0.12 -0.55 8.24 8.00 1xsxA7 VAL 90 HA -0.00 0.07 0.58 -0.75 4.13 4.02 1xsxA7 VAL 90 HB -0.00 0.02 0.22 -0.04 2.12 2.31 1xsxA7 VAL 90 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1xsxA7 VAL 90 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 1xsxA7 LEU 91 H -0.00 0.69 0.08 -0.55 8.37 8.59 1xsxA7 LEU 91 HA -0.00 0.09 0.53 -0.75 4.35 4.21 1xsxA7 LEU 91 HB2 -0.00 0.02 0.13 -0.04 1.64 1.74 1xsxA7 LEU 91 HB3 -0.00 -0.00 0.01 -0.04 1.64 1.60 1xsxA7 LEU 91 HG -0.00 0.01 0.19 -0.04 1.64 1.79 1xsxA7 LEU 91 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1xsxA7 LEU 91 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1xsxA7 SER 92 H -0.00 0.06 -1.00 -0.55 8.46 6.97 1xsxA7 SER 92 HA -0.00 0.11 0.42 -0.75 4.49 4.27 1xsxA7 SER 92 HB2 -0.00 0.10 -0.55 -0.04 3.95 3.46 1xsxA7 SER 92 HB3 -0.00 -0.13 -0.07 -0.04 3.93 3.68 1xsxA7 ILE 93 H -0.00 0.80 -1.15 -0.55 8.25 7.35 1xsxA7 ILE 93 HA -0.00 -0.01 0.34 -0.75 4.18 3.75 1xsxA7 ILE 93 HB -0.00 0.16 0.08 -0.04 1.89 2.09 1xsxA7 ILE 93 HG12 -0.00 -0.03 -0.27 -0.04 1.49 1.15 1xsxA7 ILE 93 HG13 -0.00 -0.03 -0.12 -0.04 1.21 1.02 1xsxA7 ILE 93 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1xsxA7 ILE 93 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1xsxA7 ARG 94 H -0.00 0.99 0.22 -0.55 8.46 9.11 1xsxA7 ARG 94 HA -0.00 0.11 0.75 -0.75 4.34 4.44 1xsxA7 ARG 94 HB2 -0.00 0.07 0.02 -0.04 1.90 1.95 1xsxA7 ARG 94 HB3 -0.00 -0.05 0.09 -0.04 1.80 1.79 1xsxA7 ARG 94 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1xsxA7 ARG 94 HG3 -0.00 0.17 -0.49 -0.04 1.67 1.31 1xsxA7 ARG 94 HD2 -0.00 0.02 -0.07 -0.04 3.22 3.13 1xsxA7 ARG 94 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1xsxA7 GLN 95 H -0.00 0.21 -0.03 -0.55 8.47 8.10 1xsxA7 GLN 95 HA -0.00 0.06 0.21 -0.75 4.36 3.87 1xsxA7 GLN 95 HB2 -0.00 -0.03 -0.51 -0.04 2.15 1.57 1xsxA7 GLN 95 HB3 -0.00 0.08 0.28 -0.04 2.02 2.34 1xsxA7 GLN 95 HG2 -0.00 -0.02 0.06 -0.04 2.40 2.39 1xsxA7 GLN 95 HG3 -0.00 0.01 -0.03 -0.04 2.39 2.33 1xsxA7 GLN 95 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1xsxA7 GLN 95 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63