============================================================================= 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 -26.721 5.131 15.156 -99.200 -91.000 TYR 34 0.840 -31.420 13.313 1.615 -99.200 -91.000 TYR 40 0.840 -21.821 7.799 -2.404 -99.200 -91.000 TYR 57 0.840 -31.788 0.149 -0.388 -99.200 -91.000 PHE 73 1.000 -7.669 -0.771 0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsxA2 ALA 1 HA -0.00 0.02 0.13 -0.75 4.34 3.73 1xsxA2 ALA 1 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.43 1xsxA2 LYS 2 H -0.00 0.20 0.10 -0.55 8.42 8.17 1xsxA2 LYS 2 HA -0.00 0.03 0.75 -0.75 4.32 4.34 1xsxA2 LYS 2 HB2 -0.00 0.08 0.11 -0.04 1.87 2.02 1xsxA2 LYS 2 HB3 -0.00 0.00 -0.08 -0.04 1.79 1.67 1xsxA2 LYS 2 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.44 1xsxA2 LYS 2 HG3 -0.00 -0.17 0.05 -0.04 1.46 1.30 1xsxA2 LYS 2 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1xsxA2 LYS 2 HD3 -0.00 0.06 -0.20 -0.04 1.68 1.50 1xsxA2 LYS 2 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 1xsxA2 LYS 2 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1xsxA2 LYS 3 H -0.01 -0.19 0.20 -0.55 8.42 7.87 1xsxA2 LYS 3 HA 0.00 0.18 0.51 -0.75 4.32 4.26 1xsxA2 LYS 3 HB2 -0.00 0.10 -0.47 -0.04 1.87 1.46 1xsxA2 LYS 3 HB3 -0.01 -0.11 -0.08 -0.04 1.79 1.56 1xsxA2 LYS 3 HG2 0.02 -0.07 0.10 -0.04 1.46 1.47 1xsxA2 LYS 3 HG3 0.01 0.14 0.12 -0.04 1.46 1.70 1xsxA2 LYS 3 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1xsxA2 LYS 3 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1xsxA2 LYS 3 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xsxA2 LYS 3 HE3 0.00 0.05 -0.01 -0.04 2.99 2.98 1xsxA2 LYS 4 H -0.02 0.00 0.20 -0.55 8.42 8.05 1xsxA2 LYS 4 HA -0.07 -0.23 0.52 -0.75 4.32 3.79 1xsxA2 LYS 4 HB2 -0.02 0.11 0.28 -0.04 1.87 2.19 1xsxA2 LYS 4 HB3 -0.05 -0.05 0.26 -0.04 1.79 1.90 1xsxA2 LYS 4 HG2 -0.03 -0.06 0.12 -0.04 1.46 1.45 1xsxA2 LYS 4 HG3 -0.02 0.11 0.17 -0.04 1.46 1.68 1xsxA2 LYS 4 HD2 -0.00 -0.00 0.10 -0.04 1.69 1.75 1xsxA2 LYS 4 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 1xsxA2 LYS 4 HE2 -0.01 0.07 0.06 -0.04 2.99 3.07 1xsxA2 LYS 4 HE3 -0.01 0.06 0.08 -0.04 2.99 3.08 1xsxA2 SER 5 H -0.04 0.14 0.15 -0.55 8.46 8.16 1xsxA2 SER 5 HA -0.01 0.06 0.33 -0.75 4.49 4.12 1xsxA2 SER 5 HB2 -0.01 0.01 -0.01 -0.04 3.95 3.90 1xsxA2 SER 5 HB3 -0.03 0.15 -0.43 -0.04 3.93 3.59 1xsxA2 LYS 6 H -0.24 -0.03 -0.14 -0.55 8.42 7.46 1xsxA2 LYS 6 HA -0.65 -0.07 0.23 -0.75 4.32 3.08 1xsxA2 LYS 6 HB2 -0.02 -0.08 -0.48 -0.04 1.87 1.24 1xsxA2 LYS 6 HB3 -0.07 0.20 0.16 -0.04 1.79 2.03 1xsxA2 LYS 6 HG2 -0.07 0.01 0.10 -0.04 1.46 1.46 1xsxA2 LYS 6 HG3 0.11 -0.09 -0.02 -0.04 1.46 1.41 1xsxA2 LYS 6 HD2 0.08 0.01 -0.04 -0.04 1.69 1.70 1xsxA2 LYS 6 HD3 0.06 -0.01 -0.06 -0.04 1.68 1.63 1xsxA2 LYS 6 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1xsxA2 LYS 6 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1xsxA2 LEU 7 H -0.13 0.34 -0.99 -0.55 8.37 7.04 1xsxA2 LEU 7 HA -0.09 0.17 0.76 -0.75 4.35 4.43 1xsxA2 LEU 7 HB2 -0.05 0.19 0.16 -0.04 1.64 1.90 1xsxA2 LEU 7 HB3 -0.03 0.11 0.22 -0.04 1.64 1.90 1xsxA2 LEU 7 HG -0.05 -0.06 0.05 -0.04 1.64 1.54 1xsxA2 LEU 7 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1xsxA2 LEU 7 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1xsxA2 GLU 8 H -0.07 0.49 0.28 -0.55 8.60 8.75 1xsxA2 GLU 8 HA -0.03 0.17 0.47 -0.75 4.29 4.15 1xsxA2 GLU 8 HB2 -0.03 0.15 -0.35 -0.04 2.09 1.82 1xsxA2 GLU 8 HB3 -0.04 -0.18 0.03 -0.04 1.99 1.75 1xsxA2 GLU 8 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.19 1xsxA2 GLU 8 HG3 -0.00 0.09 -0.04 -0.04 2.34 2.35 1xsxA2 ILE 9 H -0.10 0.02 -0.00 -0.55 8.25 7.62 1xsxA2 ILE 9 HA -0.05 0.12 0.25 -0.75 4.18 3.75 1xsxA2 ILE 9 HB -0.41 -0.06 -0.07 -0.04 1.89 1.32 1xsxA2 ILE 9 HG12 -0.01 0.08 0.06 -0.04 1.49 1.58 1xsxA2 ILE 9 HG13 -0.08 -0.09 0.14 -0.04 1.21 1.14 1xsxA2 ILE 9 HG23 0.07 0.01 -0.09 -0.04 0.93 0.89 1xsxA2 ILE 9 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 1xsxA2 ILE 10 H -0.22 -0.05 -1.14 -0.55 8.25 6.29 1xsxA2 ILE 10 HA -0.08 -0.04 0.33 -0.75 4.18 3.64 1xsxA2 ILE 10 HB -0.14 0.23 -0.12 -0.04 1.89 1.82 1xsxA2 ILE 10 HG12 -0.13 0.24 0.05 -0.04 1.49 1.61 1xsxA2 ILE 10 HG13 -0.06 -0.05 -0.01 -0.04 1.21 1.04 1xsxA2 ILE 10 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1xsxA2 ILE 10 HD13 -0.64 -0.10 -0.22 -0.04 0.88 -0.12 1xsxA2 GLN 11 H -0.05 0.48 0.11 -0.55 8.47 8.46 1xsxA2 GLN 11 HA -0.00 -0.01 0.37 -0.75 4.36 3.96 1xsxA2 GLN 11 HB2 -0.01 0.08 0.27 -0.04 2.15 2.45 1xsxA2 GLN 11 HB3 0.00 -0.01 -0.03 -0.04 2.02 1.94 1xsxA2 GLN 11 HG2 0.02 -0.02 0.06 -0.04 2.40 2.41 1xsxA2 GLN 11 HG3 0.02 0.02 0.08 -0.04 2.39 2.46 1xsxA2 GLN 11 HE21 0.04 0.04 -0.02 -0.04 6.97 6.99 1xsxA2 GLN 11 HE22 0.07 -0.00 -0.02 -0.04 7.69 7.69 1xsxA2 ALA 12 H -0.02 0.41 -0.51 -0.55 8.40 7.73 1xsxA2 ALA 12 HA 0.01 0.05 0.37 -0.75 4.34 4.02 1xsxA2 ALA 12 HB3 0.00 -0.00 -0.03 -0.04 1.41 1.33 1xsxA2 ILE 13 H -0.01 0.46 -0.19 -0.55 8.25 7.97 1xsxA2 ILE 13 HA 0.01 0.01 0.47 -0.75 4.18 3.92 1xsxA2 ILE 13 HB 0.00 0.12 0.21 -0.04 1.89 2.19 1xsxA2 ILE 13 HG12 -0.00 -0.06 -0.04 -0.04 1.49 1.35 1xsxA2 ILE 13 HG13 0.03 0.07 -0.02 -0.04 1.21 1.24 1xsxA2 ILE 13 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 1xsxA2 ILE 13 HD13 0.11 -0.04 -0.20 -0.04 0.88 0.71 1xsxA2 LEU 14 H 0.00 0.71 -0.04 -0.55 8.37 8.50 1xsxA2 LEU 14 HA 0.02 -0.01 0.30 -0.75 4.35 3.90 1xsxA2 LEU 14 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 1xsxA2 LEU 14 HB3 0.01 0.05 -0.06 -0.04 1.64 1.61 1xsxA2 LEU 14 HG 0.01 -0.05 -0.05 -0.04 1.64 1.51 1xsxA2 LEU 14 HD13 0.01 0.02 -0.05 -0.04 0.93 0.87 1xsxA2 LEU 14 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 1xsxA2 GLU 15 H 0.02 0.56 -0.25 -0.55 8.60 8.38 1xsxA2 GLU 15 HA 0.02 0.03 0.42 -0.75 4.29 4.01 1xsxA2 GLU 15 HB2 0.02 0.17 0.13 -0.04 2.09 2.36 1xsxA2 GLU 15 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 1xsxA2 GLU 15 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 1xsxA2 GLU 15 HG3 0.02 -0.03 0.01 -0.04 2.34 2.31 1xsxA2 ALA 16 H 0.03 0.37 -0.38 -0.55 8.40 7.88 1xsxA2 ALA 16 HA 0.04 0.07 0.41 -0.75 4.34 4.11 1xsxA2 ALA 16 HB3 0.04 0.05 0.02 -0.04 1.41 1.49 1xsxA2 CYS 17 H 0.04 0.54 -0.25 -0.55 8.50 8.28 1xsxA2 CYS 17 HA 0.08 0.24 0.48 -0.75 4.58 4.63 1xsxA2 CYS 17 HB2 0.09 -0.18 -0.46 -0.04 2.97 2.38 1xsxA2 CYS 17 HB3 0.08 0.04 -0.10 -0.04 2.97 2.95 1xsxA2 LYS 18 H 0.04 0.27 -0.84 -0.55 8.42 7.33 1xsxA2 LYS 18 HA 0.03 -0.08 0.29 -0.75 4.32 3.81 1xsxA2 LYS 18 HB2 0.03 0.07 0.19 -0.04 1.87 2.11 1xsxA2 LYS 18 HB3 0.02 0.05 -0.04 -0.04 1.79 1.78 1xsxA2 LYS 18 HG2 0.02 -0.02 0.05 -0.04 1.46 1.46 1xsxA2 LYS 18 HG3 0.02 -0.05 0.18 -0.04 1.46 1.56 1xsxA2 LYS 18 HD2 0.02 0.04 0.00 -0.04 1.69 1.72 1xsxA2 LYS 18 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1xsxA2 LYS 18 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1xsxA2 LYS 18 HE3 0.02 -0.02 0.03 -0.04 2.99 2.97 1xsxA2 SER 19 H 0.04 0.07 -1.33 -0.55 8.46 6.69 1xsxA2 SER 19 HA 0.02 0.03 0.54 -0.75 4.49 4.32 1xsxA2 SER 19 HB2 0.02 0.04 -0.09 -0.04 3.95 3.87 1xsxA2 SER 19 HB3 0.01 -0.06 0.18 -0.04 3.93 4.03 1xsxA2 GLY 20 H 0.04 0.29 0.22 -0.55 8.43 8.43 1xsxA2 GLY 20 HA2 0.04 -0.05 0.07 -0.51 4.01 3.56 1xsxA2 GLY 20 HA3 0.02 0.00 0.35 -0.51 4.01 3.86 1xsxA2 SER 21 H 0.10 0.83 0.27 -0.55 8.46 9.11 1xsxA2 SER 21 HA 0.05 0.16 0.75 -0.75 4.49 4.70 1xsxA2 SER 21 HB2 0.09 -0.09 -0.11 -0.04 3.95 3.80 1xsxA2 SER 21 HB3 0.06 -0.08 0.03 -0.04 3.93 3.89 1xsxA2 PRO 22 HA 0.22 0.10 0.48 -0.51 4.44 4.73 1xsxA2 PRO 22 HB2 0.09 -0.24 0.07 -0.04 2.28 2.16 1xsxA2 PRO 22 HB3 0.09 0.13 0.19 -0.04 2.02 2.38 1xsxA2 PRO 22 HG2 0.04 0.05 0.10 -0.04 2.03 2.18 1xsxA2 PRO 22 HG3 0.03 0.14 0.10 -0.04 2.03 2.25 1xsxA2 PRO 22 HD2 0.05 0.11 0.22 -0.04 3.68 4.03 1xsxA2 PRO 22 HD3 0.04 0.25 0.16 -0.04 3.65 4.05 1xsxA2 LYS 23 H 0.42 0.22 0.21 -0.55 8.42 8.71 1xsxA2 LYS 23 HA -0.09 0.14 0.39 -0.75 4.32 4.01 1xsxA2 LYS 23 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 1xsxA2 LYS 23 HB3 0.08 0.02 0.08 -0.04 1.79 1.92 1xsxA2 LYS 23 HG2 -0.05 -0.02 0.08 -0.04 1.46 1.43 1xsxA2 LYS 23 HG3 -0.13 -0.01 -0.01 -0.04 1.46 1.28 1xsxA2 LYS 23 HD2 0.04 0.03 -0.21 -0.04 1.69 1.50 1xsxA2 LYS 23 HD3 0.07 -0.11 -0.05 -0.04 1.68 1.55 1xsxA2 LYS 23 HE2 0.10 0.02 -0.03 -0.04 2.99 3.04 1xsxA2 LYS 23 HE3 0.04 0.02 -0.01 -0.04 2.99 3.01 1xsxA2 THR 24 H 0.09 0.06 -0.31 -0.55 8.28 7.57 1xsxA2 THR 24 HA 0.03 0.09 0.45 -0.75 4.39 4.21 1xsxA2 THR 24 HB 0.02 0.06 0.05 -0.04 4.32 4.41 1xsxA2 THR 24 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1xsxA2 ARG 25 H 0.07 0.17 -0.24 -0.55 8.46 7.90 1xsxA2 ARG 25 HA 0.05 0.04 0.34 -0.75 4.34 4.02 1xsxA2 ARG 25 HB2 0.05 -0.06 0.10 -0.04 1.90 1.95 1xsxA2 ARG 25 HB3 0.07 0.14 -0.09 -0.04 1.80 1.87 1xsxA2 ARG 25 HG2 0.03 0.09 0.02 -0.04 1.67 1.77 1xsxA2 ARG 25 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 1xsxA2 ARG 25 HD2 -0.01 0.04 0.03 -0.04 3.22 3.25 1xsxA2 ARG 25 HD3 -0.00 -0.02 0.07 -0.04 3.22 3.23 1xsxA2 ILE 26 H 0.06 0.12 -1.15 -0.55 8.25 6.72 1xsxA2 ILE 26 HA 0.06 0.17 0.53 -0.75 4.18 4.19 1xsxA2 ILE 26 HB 0.02 0.15 0.06 -0.04 1.89 2.07 1xsxA2 ILE 26 HG12 0.04 0.03 -0.19 -0.04 1.49 1.33 1xsxA2 ILE 26 HG13 0.03 0.15 -0.02 -0.04 1.21 1.33 1xsxA2 ILE 26 HG23 0.02 -0.03 -0.05 -0.04 0.93 0.83 1xsxA2 ILE 26 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.73 1xsxA2 MET 27 H 0.06 0.49 -0.09 -0.55 8.47 8.39 1xsxA2 MET 27 HA 0.05 -0.02 0.47 -0.75 4.52 4.27 1xsxA2 MET 27 HB2 0.07 0.16 0.23 -0.04 2.15 2.57 1xsxA2 MET 27 HB3 0.05 0.01 0.04 -0.04 2.03 2.09 1xsxA2 MET 27 HG2 0.04 -0.04 0.07 -0.04 2.63 2.66 1xsxA2 MET 27 HG3 0.04 0.02 0.17 -0.04 2.56 2.75 1xsxA2 MET 27 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 1xsxA2 TYR 28 H 0.17 0.24 -0.27 -0.55 8.29 7.89 1xsxA2 TYR 28 HA 0.01 0.03 0.31 -0.75 4.56 4.15 1xsxA2 TYR 28 HB2 0.01 -0.05 0.07 -0.04 3.06 3.05 1xsxA2 TYR 28 HB3 0.01 0.12 -0.05 -0.04 2.98 3.03 1xsxA2 TYR 28 HD2 0.01 0.00 -0.01 -0.04 7.15 7.11 1xsxA2 TYR 28 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1xsxA2 GLY 29 H 0.07 0.31 -1.32 -0.55 8.43 6.94 1xsxA2 GLY 29 HA2 0.02 0.10 0.71 -0.51 4.01 4.33 1xsxA2 GLY 29 HA3 0.04 -0.01 0.28 -0.51 4.01 3.80 1xsxA2 ALA 30 H 0.00 0.60 0.18 -0.55 8.40 8.63 1xsxA2 ALA 30 HA -0.03 0.12 0.44 -0.75 4.34 4.11 1xsxA2 ALA 30 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1xsxA2 ASN 31 H 0.00 0.14 0.13 -0.55 8.53 8.26 1xsxA2 ASN 31 HA 0.02 0.17 0.43 -0.75 4.76 4.63 1xsxA2 ASN 31 HB2 0.02 -0.08 0.10 -0.04 2.88 2.88 1xsxA2 ASN 31 HB3 0.03 0.03 0.15 -0.04 2.79 2.96 1xsxA2 ASN 31 HD21 -0.01 -0.09 0.07 -0.04 7.03 6.96 1xsxA2 ASN 31 HD22 -0.02 0.06 0.00 -0.04 7.74 7.75 1xsxA2 LEU 32 H 0.04 0.04 -1.39 -0.55 8.37 6.52 1xsxA2 LEU 32 HA 0.08 -0.09 0.30 -0.75 4.35 3.88 1xsxA2 LEU 32 HB2 0.08 0.20 -0.06 -0.04 1.64 1.81 1xsxA2 LEU 32 HB3 0.16 -0.06 0.14 -0.04 1.64 1.84 1xsxA2 LEU 32 HG 0.06 0.10 -0.04 -0.04 1.64 1.72 1xsxA2 LEU 32 HD13 0.08 -0.08 -0.08 -0.04 0.93 0.81 1xsxA2 LEU 32 HD23 0.05 0.01 -0.24 -0.04 0.89 0.67 1xsxA2 SER 33 H 0.08 0.13 0.01 -0.55 8.46 8.13 1xsxA2 SER 33 HA -0.05 0.26 0.43 -0.75 4.49 4.38 1xsxA2 SER 33 HB2 -0.08 -0.21 0.08 -0.04 3.95 3.69 1xsxA2 SER 33 HB3 -0.04 0.13 0.16 -0.04 3.93 4.13 1xsxA2 TYR 34 H 0.15 0.13 -1.55 -0.55 8.29 6.47 1xsxA2 TYR 34 HA -0.04 -0.05 0.20 -0.75 4.56 3.92 1xsxA2 TYR 34 HB2 -0.01 0.01 0.00 -0.04 3.06 3.02 1xsxA2 TYR 34 HB3 -0.01 0.10 0.05 -0.04 2.98 3.09 1xsxA2 TYR 34 HD2 -0.01 0.17 -0.12 -0.04 7.15 7.15 1xsxA2 TYR 34 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.85 1xsxA2 ALA 35 H -1.75 0.11 -0.39 -0.55 8.40 5.82 1xsxA2 ALA 35 HA -0.31 0.06 0.43 -0.75 4.34 3.76 1xsxA2 ALA 35 HB3 -0.52 -0.00 0.10 -0.04 1.41 0.94 1xsxA2 LEU 36 H -0.33 0.73 0.16 -0.55 8.37 8.39 1xsxA2 LEU 36 HA -0.20 0.19 0.74 -0.75 4.35 4.33 1xsxA2 LEU 36 HB2 -0.18 0.01 0.15 -0.04 1.64 1.58 1xsxA2 LEU 36 HB3 -0.24 -0.10 -0.06 -0.04 1.64 1.20 1xsxA2 LEU 36 HG -0.16 -0.01 0.04 -0.04 1.64 1.47 1xsxA2 LEU 36 HD13 -0.12 0.00 -0.09 -0.04 0.93 0.69 1xsxA2 LEU 36 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 1xsxA2 THR 37 H -0.21 0.44 -0.39 -0.55 8.28 7.57 1xsxA2 THR 37 HA -0.68 -0.01 0.25 -0.75 4.39 3.21 1xsxA2 THR 37 HB -0.04 0.11 -0.22 -0.04 4.32 4.14 1xsxA2 THR 37 HG23 0.11 0.00 -0.07 -0.04 1.22 1.21 1xsxA2 GLY 38 H -0.14 0.37 -0.72 -0.55 8.43 7.39 1xsxA2 GLY 38 HA2 -0.08 -0.06 0.30 -0.51 4.01 3.65 1xsxA2 GLY 38 HA3 -0.08 0.17 0.24 -0.51 4.01 3.83 1xsxA2 ARG 39 H -0.31 0.96 -0.66 -0.55 8.46 7.89 1xsxA2 ARG 39 HA -0.11 0.04 0.43 -0.75 4.34 3.95 1xsxA2 ARG 39 HB2 -0.23 0.07 0.09 -0.04 1.90 1.79 1xsxA2 ARG 39 HB3 -0.61 -0.11 -0.02 -0.04 1.80 1.02 1xsxA2 ARG 39 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 1xsxA2 ARG 39 HG3 -0.07 0.02 0.02 -0.04 1.67 1.59 1xsxA2 ARG 39 HD2 0.00 -0.07 -0.13 -0.04 3.22 2.98 1xsxA2 ARG 39 HD3 0.02 0.03 -0.06 -0.04 3.22 3.17 1xsxA2 TYR 40 H -0.49 0.57 0.05 -0.55 8.29 7.87 1xsxA2 TYR 40 HA -0.02 0.12 0.52 -0.75 4.56 4.42 1xsxA2 TYR 40 HB2 -0.04 0.01 0.02 -0.04 3.06 3.01 1xsxA2 TYR 40 HB3 -0.03 0.01 -0.01 -0.04 2.98 2.91 1xsxA2 TYR 40 HD2 -0.03 0.07 -0.11 -0.04 7.15 7.04 1xsxA2 TYR 40 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.72 1xsxA2 ILE 41 H -0.02 0.36 -0.15 -0.55 8.25 7.90 1xsxA2 ILE 41 HA -0.00 0.06 0.39 -0.75 4.18 3.88 1xsxA2 ILE 41 HB -0.09 0.01 0.11 -0.04 1.89 1.87 1xsxA2 ILE 41 HG12 -0.23 0.05 -0.05 -0.04 1.49 1.22 1xsxA2 ILE 41 HG13 -0.08 -0.05 -0.08 -0.04 1.21 0.96 1xsxA2 ILE 41 HG23 -0.19 -0.00 -0.11 -0.04 0.93 0.58 1xsxA2 ILE 41 HD13 -0.37 -0.00 -0.08 -0.04 0.88 0.39 1xsxA2 LYS 42 H -0.02 0.50 -0.00 -0.55 8.42 8.35 1xsxA2 LYS 42 HA 0.04 -0.02 0.34 -0.75 4.32 3.93 1xsxA2 LYS 42 HB2 -0.00 0.16 0.20 -0.04 1.87 2.19 1xsxA2 LYS 42 HB3 -0.00 0.04 0.05 -0.04 1.79 1.83 1xsxA2 LYS 42 HG2 0.03 -0.04 0.05 -0.04 1.46 1.46 1xsxA2 LYS 42 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1xsxA2 LYS 42 HD2 0.01 0.05 -0.23 -0.04 1.69 1.48 1xsxA2 LYS 42 HD3 0.03 -0.09 0.10 -0.04 1.68 1.68 1xsxA2 LYS 42 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1xsxA2 LYS 42 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1xsxA2 MET 43 H 0.02 0.33 -0.49 -0.55 8.47 7.79 1xsxA2 MET 43 HA 0.02 0.01 0.37 -0.75 4.52 4.17 1xsxA2 MET 43 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 1xsxA2 MET 43 HB3 0.07 0.02 0.18 -0.04 2.03 2.26 1xsxA2 MET 43 HG2 0.03 -0.00 -0.30 -0.04 2.63 2.32 1xsxA2 MET 43 HG3 0.03 -0.03 -0.00 -0.04 2.56 2.52 1xsxA2 MET 43 HE3 0.04 0.00 -0.01 -0.04 2.10 2.09 1xsxA2 LEU 44 H 0.05 0.56 -0.19 -0.55 8.37 8.23 1xsxA2 LEU 44 HA 0.02 0.05 0.36 -0.75 4.35 4.03 1xsxA2 LEU 44 HB2 0.04 0.12 0.27 -0.04 1.64 2.03 1xsxA2 LEU 44 HB3 0.03 -0.14 -0.03 -0.04 1.64 1.45 1xsxA2 LEU 44 HG 0.05 0.11 0.10 -0.04 1.64 1.85 1xsxA2 LEU 44 HD13 0.02 -0.05 -0.12 -0.04 0.93 0.74 1xsxA2 LEU 44 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1xsxA2 MET 45 H 0.05 0.76 0.02 -0.55 8.47 8.75 1xsxA2 MET 45 HA 0.04 -0.27 0.70 -0.75 4.52 4.24 1xsxA2 MET 45 HB2 0.05 -0.02 0.07 -0.04 2.15 2.21 1xsxA2 MET 45 HB3 0.09 0.05 0.12 -0.04 2.03 2.24 1xsxA2 MET 45 HG2 0.08 0.04 -0.13 -0.04 2.63 2.58 1xsxA2 MET 45 HG3 0.05 0.09 0.20 -0.04 2.56 2.86 1xsxA2 MET 45 HE3 0.18 -0.03 -0.14 -0.04 2.10 2.07 1xsxA2 ASP 46 H 0.03 0.67 -0.08 -0.55 8.40 8.47 1xsxA2 ASP 46 HA 0.02 -0.03 0.40 -0.75 4.63 4.26 1xsxA2 ASP 46 HB2 0.02 -0.06 0.12 -0.04 2.71 2.75 1xsxA2 ASP 46 HB3 0.02 0.09 0.16 -0.04 2.70 2.93 1xsxA2 LEU 47 H 0.02 0.32 -0.63 -0.55 8.37 7.53 1xsxA2 LEU 47 HA 0.01 0.09 0.69 -0.75 4.35 4.38 1xsxA2 LEU 47 HB2 0.01 0.19 0.10 -0.04 1.64 1.91 1xsxA2 LEU 47 HB3 0.01 -0.07 0.04 -0.04 1.64 1.58 1xsxA2 LEU 47 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 1xsxA2 LEU 47 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 1xsxA2 LEU 47 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1xsxA2 GLU 48 H 0.02 0.40 -0.44 -0.55 8.60 8.03 1xsxA2 GLU 48 HA 0.02 -0.01 0.34 -0.75 4.29 3.89 1xsxA2 GLU 48 HB2 0.01 0.03 -0.37 -0.04 2.09 1.72 1xsxA2 GLU 48 HB3 0.01 0.04 0.47 -0.04 1.99 2.47 1xsxA2 GLU 48 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1xsxA2 GLU 48 HG3 0.01 -0.16 0.00 -0.04 2.34 2.16 1xsxA2 ILE 49 H 0.03 0.08 0.18 -0.55 8.25 7.99 1xsxA2 ILE 49 HA 0.02 0.04 0.68 -0.75 4.18 4.17 1xsxA2 ILE 49 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 1xsxA2 ILE 49 HG12 0.01 0.06 -0.77 -0.04 1.49 0.75 1xsxA2 ILE 49 HG13 0.01 -0.05 -0.13 -0.04 1.21 1.00 1xsxA2 ILE 49 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.80 1xsxA2 ILE 49 HD13 0.01 0.02 -0.14 -0.04 0.88 0.73 1xsxA2 ILE 50 H 0.04 0.10 -0.16 -0.55 8.25 7.68 1xsxA2 ILE 50 HA 0.06 0.33 1.01 -0.75 4.18 4.82 1xsxA2 ILE 50 HB 0.08 -0.09 0.05 -0.04 1.89 1.88 1xsxA2 ILE 50 HG12 0.07 0.11 -0.11 -0.04 1.49 1.53 1xsxA2 ILE 50 HG13 0.05 -0.06 -0.27 -0.04 1.21 0.89 1xsxA2 ILE 50 HG23 0.21 0.01 -0.12 -0.04 0.93 0.98 1xsxA2 ILE 50 HD13 0.02 -0.00 -0.09 -0.04 0.88 0.77 1xsxA2 ARG 51 H 0.06 0.93 0.24 -0.55 8.46 9.13 1xsxA2 ARG 51 HA 0.03 0.18 0.81 -0.75 4.34 4.62 1xsxA2 ARG 51 HB2 0.02 0.00 -0.31 -0.04 1.90 1.58 1xsxA2 ARG 51 HB3 0.01 0.02 -0.23 -0.04 1.80 1.57 1xsxA2 ARG 51 HG2 0.01 -0.03 0.06 -0.04 1.67 1.67 1xsxA2 ARG 51 HG3 0.02 -0.01 -0.11 -0.04 1.67 1.52 1xsxA2 ARG 51 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.09 1xsxA2 ARG 51 HD3 0.01 0.04 -0.12 -0.04 3.22 3.11 1xsxA2 GLN 52 H -0.00 0.16 0.11 -0.55 8.47 8.20 1xsxA2 GLN 52 HA -0.12 0.40 0.86 -0.75 4.36 4.75 1xsxA2 GLN 52 HB2 -0.02 0.03 0.03 -0.04 2.15 2.14 1xsxA2 GLN 52 HB3 -0.04 -0.02 0.16 -0.04 2.02 2.07 1xsxA2 GLN 52 HG2 -0.14 -0.19 -0.15 -0.04 2.40 1.87 1xsxA2 GLN 52 HG3 -0.16 0.07 -0.10 -0.04 2.39 2.16 1xsxA2 GLN 52 HE21 -0.04 0.03 -0.05 -0.04 6.97 6.87 1xsxA2 GLN 52 HE22 -0.03 0.02 -0.03 -0.04 7.69 7.62 1xsxA2 GLU 53 H -0.11 0.94 0.13 -0.55 8.60 9.01 1xsxA2 GLU 53 HA -0.04 0.17 0.88 -0.75 4.29 4.55 1xsxA2 GLU 53 HB2 -0.03 -0.01 -0.13 -0.04 2.09 1.88 1xsxA2 GLU 53 HB3 -0.03 0.04 -0.01 -0.04 1.99 1.95 1xsxA2 GLU 53 HG2 -0.02 0.01 -0.03 -0.04 2.34 2.27 1xsxA2 GLU 53 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1xsxA2 GLY 54 H -0.04 0.26 0.06 -0.55 8.43 8.16 1xsxA2 GLY 54 HA2 -0.04 0.06 0.31 -0.51 4.01 3.83 1xsxA2 GLY 54 HA3 -0.04 0.11 0.37 -0.51 4.01 3.94 1xsxA2 LYS 55 H -0.10 0.06 -0.45 -0.55 8.42 7.38 1xsxA2 LYS 55 HA -0.15 -0.01 0.21 -0.75 4.32 3.60 1xsxA2 LYS 55 HB2 -0.06 -0.04 -0.41 -0.04 1.87 1.32 1xsxA2 LYS 55 HB3 -0.08 0.09 0.25 -0.04 1.79 2.01 1xsxA2 LYS 55 HG2 -0.10 -0.04 0.13 -0.04 1.46 1.41 1xsxA2 LYS 55 HG3 -0.05 -0.02 0.01 -0.04 1.46 1.36 1xsxA2 LYS 55 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1xsxA2 LYS 55 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.64 1xsxA2 LYS 55 HE2 -0.01 0.00 0.01 -0.04 2.99 2.96 1xsxA2 LYS 55 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1xsxA2 GLN 56 H -0.16 0.25 -0.79 -0.55 8.47 7.23 1xsxA2 GLN 56 HA -0.28 0.07 0.65 -0.75 4.36 4.06 1xsxA2 GLN 56 HB2 -0.07 0.15 -0.05 -0.04 2.15 2.13 1xsxA2 GLN 56 HB3 -0.07 -0.08 -0.05 -0.04 2.02 1.78 1xsxA2 GLN 56 HG2 0.02 -0.08 -0.37 -0.04 2.40 1.93 1xsxA2 GLN 56 HG3 -0.01 -0.08 -0.14 -0.04 2.39 2.13 1xsxA2 GLN 56 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1xsxA2 GLN 56 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.54 1xsxA2 TYR 57 H 0.04 0.30 -0.13 -0.55 8.29 7.95 1xsxA2 TYR 57 HA 0.01 0.32 0.95 -0.75 4.56 5.09 1xsxA2 TYR 57 HB2 0.02 0.22 0.18 -0.04 3.06 3.44 1xsxA2 TYR 57 HB3 0.02 -0.01 0.02 -0.04 2.98 2.98 1xsxA2 TYR 57 HD2 0.02 0.10 -0.03 -0.04 7.15 7.20 1xsxA2 TYR 57 HE2 0.02 -0.17 0.01 -0.04 6.85 6.67 1xsxA2 MET 58 H 0.08 0.68 0.33 -0.55 8.47 9.01 1xsxA2 MET 58 HA 0.06 0.24 1.10 -0.75 4.52 5.17 1xsxA2 MET 58 HB2 0.03 0.03 0.15 -0.04 2.15 2.31 1xsxA2 MET 58 HB3 0.02 -0.06 -0.16 -0.04 2.03 1.79 1xsxA2 MET 58 HG2 0.02 -0.18 -0.35 -0.04 2.63 2.08 1xsxA2 MET 58 HG3 0.02 0.21 -0.09 -0.04 2.56 2.65 1xsxA2 MET 58 HE3 0.01 0.03 -0.07 -0.04 2.10 2.02 1xsxA2 LEU 59 H 0.03 0.31 0.15 -0.55 8.37 8.32 1xsxA2 LEU 59 HA 0.04 0.22 0.89 -0.75 4.35 4.74 1xsxA2 LEU 59 HB2 0.02 -0.04 -0.04 -0.04 1.64 1.54 1xsxA2 LEU 59 HB3 0.03 0.07 -0.25 -0.04 1.64 1.45 1xsxA2 LEU 59 HG 0.02 -0.07 -0.25 -0.04 1.64 1.30 1xsxA2 LEU 59 HD13 0.02 0.03 -0.03 -0.04 0.93 0.91 1xsxA2 LEU 59 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 1xsxA2 THR 60 H 0.03 0.50 0.19 -0.55 8.28 8.45 1xsxA2 THR 60 HA 0.02 0.22 0.69 -0.75 4.39 4.56 1xsxA2 THR 60 HB 0.02 0.06 -0.10 -0.04 4.32 4.26 1xsxA2 THR 60 HG23 0.02 0.00 -0.45 -0.04 1.22 0.76 1xsxA2 LYS 61 H 0.01 0.21 0.12 -0.55 8.42 8.21 1xsxA2 LYS 61 HA 0.01 0.07 0.36 -0.75 4.32 4.01 1xsxA2 LYS 61 HB2 0.01 0.06 -0.00 -0.04 1.87 1.90 1xsxA2 LYS 61 HB3 0.01 0.06 0.14 -0.04 1.79 1.95 1xsxA2 LYS 61 HG2 0.01 -0.29 0.10 -0.04 1.46 1.23 1xsxA2 LYS 61 HG3 0.01 0.10 0.03 -0.04 1.46 1.55 1xsxA2 LYS 61 HD2 0.01 0.07 0.05 -0.04 1.69 1.78 1xsxA2 LYS 61 HD3 0.01 -0.03 0.13 -0.04 1.68 1.75 1xsxA2 LYS 61 HE2 0.01 -0.06 0.05 -0.04 2.99 2.95 1xsxA2 LYS 61 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 1xsxA2 LYS 62 H 0.01 0.06 -0.34 -0.55 8.42 7.60 1xsxA2 LYS 62 HA 0.01 0.03 0.44 -0.75 4.32 4.04 1xsxA2 LYS 62 HB2 0.01 -0.05 0.08 -0.04 1.87 1.87 1xsxA2 LYS 62 HB3 0.01 0.15 0.11 -0.04 1.79 2.01 1xsxA2 LYS 62 HG2 0.01 0.12 0.10 -0.04 1.46 1.65 1xsxA2 LYS 62 HG3 0.01 -0.03 0.08 -0.04 1.46 1.47 1xsxA2 LYS 62 HD2 0.01 -0.13 -0.09 -0.04 1.69 1.44 1xsxA2 LYS 62 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1xsxA2 LYS 62 HE2 0.01 0.00 0.02 -0.04 2.99 2.97 1xsxA2 LYS 62 HE3 0.00 0.06 0.02 -0.04 2.99 3.04 1xsxA2 GLY 63 H 0.02 0.16 -0.24 -0.55 8.43 7.83 1xsxA2 GLY 63 HA2 0.01 0.04 0.53 -0.51 4.01 4.08 1xsxA2 GLY 63 HA3 0.02 0.09 0.43 -0.51 4.01 4.03 1xsxA2 GLU 64 H 0.01 0.48 -0.13 -0.55 8.60 8.42 1xsxA2 GLU 64 HA 0.02 0.07 0.43 -0.75 4.29 4.05 1xsxA2 GLU 64 HB2 0.01 0.01 -0.01 -0.04 2.09 2.06 1xsxA2 GLU 64 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1xsxA2 GLU 64 HG2 0.01 0.00 -0.15 -0.04 2.34 2.16 1xsxA2 GLU 64 HG3 0.01 0.15 0.11 -0.04 2.34 2.57 1xsxA2 GLU 65 H 0.01 0.51 -0.03 -0.55 8.60 8.55 1xsxA2 GLU 65 HA 0.01 0.00 0.39 -0.75 4.29 3.94 1xsxA2 GLU 65 HB2 0.01 0.12 0.15 -0.04 2.09 2.32 1xsxA2 GLU 65 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1xsxA2 GLU 65 HG2 0.01 0.00 0.03 -0.04 2.34 2.34 1xsxA2 GLU 65 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1xsxA2 LEU 66 H 0.01 0.35 -0.58 -0.55 8.37 7.60 1xsxA2 LEU 66 HA 0.01 0.00 0.53 -0.75 4.35 4.14 1xsxA2 LEU 66 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 1xsxA2 LEU 66 HB3 0.01 0.12 0.21 -0.04 1.64 1.94 1xsxA2 LEU 66 HG -0.00 -0.04 -0.22 -0.04 1.64 1.34 1xsxA2 LEU 66 HD13 -0.02 -0.04 0.07 -0.04 0.93 0.90 1xsxA2 LEU 66 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 1xsxA2 LEU 67 H 0.01 0.56 -0.07 -0.55 8.37 8.33 1xsxA2 LEU 67 HA 0.02 -0.02 0.40 -0.75 4.35 3.99 1xsxA2 LEU 67 HB2 0.02 0.09 0.16 -0.04 1.64 1.86 1xsxA2 LEU 67 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 1xsxA2 LEU 67 HG 0.02 -0.07 0.06 -0.04 1.64 1.61 1xsxA2 LEU 67 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1xsxA2 LEU 67 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1xsxA2 GLU 68 H 0.02 0.46 -0.29 -0.55 8.60 8.24 1xsxA2 GLU 68 HA 0.02 0.03 0.46 -0.75 4.29 4.05 1xsxA2 GLU 68 HB2 0.02 0.12 0.13 -0.04 2.09 2.32 1xsxA2 GLU 68 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1xsxA2 GLU 68 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1xsxA2 GLU 68 HG3 0.02 0.18 0.06 -0.04 2.34 2.56 1xsxA2 ASP 69 H 0.02 0.46 -0.11 -0.55 8.40 8.23 1xsxA2 ASP 69 HA 0.04 -0.04 0.41 -0.75 4.63 4.29 1xsxA2 ASP 69 HB2 0.01 0.11 0.23 -0.04 2.71 3.03 1xsxA2 ASP 69 HB3 0.02 -0.07 0.07 -0.04 2.70 2.68 1xsxA2 ILE 70 H 0.04 0.75 -0.16 -0.55 8.25 8.34 1xsxA2 ILE 70 HA 0.17 -0.06 0.38 -0.75 4.18 3.92 1xsxA2 ILE 70 HB 0.06 0.16 0.15 -0.04 1.89 2.22 1xsxA2 ILE 70 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1xsxA2 ILE 70 HG13 0.00 0.09 0.06 -0.04 1.21 1.32 1xsxA2 ILE 70 HG23 0.14 -0.04 -0.04 -0.04 0.93 0.96 1xsxA2 ILE 70 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.75 1xsxA2 ARG 71 H 0.06 0.45 -0.34 -0.55 8.46 8.08 1xsxA2 ARG 71 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 1xsxA2 ARG 71 HB2 0.03 0.16 0.28 -0.04 1.90 2.33 1xsxA2 ARG 71 HB3 0.02 -0.05 0.12 -0.04 1.80 1.85 1xsxA2 ARG 71 HG2 0.01 -0.04 0.02 -0.04 1.67 1.61 1xsxA2 ARG 71 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1xsxA2 ARG 71 HD2 0.02 0.01 0.03 -0.04 3.22 3.23 1xsxA2 ARG 71 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 1xsxA2 LYS 72 H 0.05 0.51 0.02 -0.55 8.42 8.44 1xsxA2 LYS 72 HA 0.01 -0.01 0.36 -0.75 4.32 3.93 1xsxA2 LYS 72 HB2 0.07 0.02 0.20 -0.04 1.87 2.11 1xsxA2 LYS 72 HB3 0.03 -0.04 0.05 -0.04 1.79 1.79 1xsxA2 LYS 72 HG2 0.02 -0.04 0.07 -0.04 1.46 1.47 1xsxA2 LYS 72 HG3 0.04 0.30 0.13 -0.04 1.46 1.88 1xsxA2 LYS 72 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1xsxA2 LYS 72 HD3 0.02 -0.03 0.01 -0.04 1.68 1.65 1xsxA2 LYS 72 HE2 0.02 0.02 -0.06 -0.04 2.99 2.92 1xsxA2 LYS 72 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1xsxA2 PHE 73 H 0.18 0.53 -0.01 -0.55 8.34 8.49 1xsxA2 PHE 73 HA -0.00 -0.04 0.40 -0.75 4.62 4.22 1xsxA2 PHE 73 HB2 -0.00 -0.03 0.12 -0.04 3.15 3.19 1xsxA2 PHE 73 HB3 -0.01 0.21 0.18 -0.04 3.06 3.40 1xsxA2 PHE 73 HD2 -0.01 0.09 0.08 -0.04 7.28 7.41 1xsxA2 PHE 73 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.32 1xsxA2 PHE 73 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1xsxA2 ASN 74 H -0.08 0.63 -0.07 -0.55 8.53 8.46 1xsxA2 ASN 74 HA -1.13 -0.07 0.49 -0.75 4.76 3.29 1xsxA2 ASN 74 HB2 -0.09 0.03 0.17 -0.04 2.88 2.96 1xsxA2 ASN 74 HB3 -0.12 0.12 0.12 -0.04 2.79 2.87 1xsxA2 ASN 74 HD21 -0.12 0.06 -0.21 -0.04 7.03 6.71 1xsxA2 ASN 74 HD22 -0.09 -0.03 0.00 -0.04 7.74 7.58 1xsxA2 GLU 75 H -0.14 0.71 -0.14 -0.55 8.60 8.49 1xsxA2 GLU 75 HA -0.09 -0.02 0.54 -0.75 4.29 3.96 1xsxA2 GLU 75 HB2 -0.04 0.12 0.06 -0.04 2.09 2.18 1xsxA2 GLU 75 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.01 1xsxA2 GLU 75 HG2 -0.04 -0.04 0.04 -0.04 2.34 2.26 1xsxA2 GLU 75 HG3 -0.04 -0.03 0.07 -0.04 2.34 2.30 1xsxA2 MET 76 H -0.13 0.78 0.05 -0.55 8.47 8.62 1xsxA2 MET 76 HA -0.05 0.09 0.77 -0.75 4.52 4.57 1xsxA2 MET 76 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 1xsxA2 MET 76 HB3 -0.01 -0.06 0.02 -0.04 2.03 1.93 1xsxA2 MET 76 HG2 -0.02 0.01 -0.15 -0.04 2.63 2.42 1xsxA2 MET 76 HG3 0.00 -0.04 -0.08 -0.04 2.56 2.41 1xsxA2 MET 76 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1xsxA2 ARG 77 H -0.27 1.19 0.28 -0.55 8.46 9.11 1xsxA2 ARG 77 HA -0.07 -0.02 0.45 -0.75 4.34 3.95 1xsxA2 ARG 77 HB2 -0.42 0.00 0.11 -0.04 1.90 1.54 1xsxA2 ARG 77 HB3 -0.62 0.01 0.18 -0.04 1.80 1.33 1xsxA2 ARG 77 HG2 -0.04 -0.07 0.05 -0.04 1.67 1.57 1xsxA2 ARG 77 HG3 0.11 -0.01 0.01 -0.04 1.67 1.74 1xsxA2 ARG 77 HD2 -0.18 0.00 -0.03 -0.04 3.22 2.97 1xsxA2 ARG 77 HD3 -0.15 0.03 -0.32 -0.04 3.22 2.74 1xsxA2 LYS 78 H -0.22 0.50 -0.15 -0.55 8.42 8.00 1xsxA2 LYS 78 HA -0.08 0.01 0.44 -0.75 4.32 3.93 1xsxA2 LYS 78 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.82 1xsxA2 LYS 78 HB3 -0.12 0.28 0.18 -0.04 1.79 2.09 1xsxA2 LYS 78 HG2 -0.06 0.04 -0.27 -0.04 1.46 1.12 1xsxA2 LYS 78 HG3 -0.05 -0.09 -0.05 -0.04 1.46 1.23 1xsxA2 LYS 78 HD2 -0.06 0.05 0.01 -0.04 1.69 1.64 1xsxA2 LYS 78 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1xsxA2 LYS 78 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1xsxA2 LYS 78 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.90 1xsxA2 ASN 79 H -0.08 0.21 -0.54 -0.55 8.53 7.57 1xsxA2 ASN 79 HA -0.03 0.01 0.42 -0.75 4.76 4.40 1xsxA2 ASN 79 HB2 -0.05 0.24 0.29 -0.04 2.88 3.32 1xsxA2 ASN 79 HB3 -0.03 0.00 0.05 -0.04 2.79 2.77 1xsxA2 ASN 79 HD21 -0.02 -0.08 0.07 -0.04 7.03 6.97 1xsxA2 ASN 79 HD22 -0.02 -0.00 0.04 -0.04 7.74 7.71 1xsxA2 MET 80 H -0.04 0.69 -0.16 -0.55 8.47 8.41 1xsxA2 MET 80 HA -0.01 -0.02 0.41 -0.75 4.52 4.14 1xsxA2 MET 80 HB2 -0.01 -0.01 0.13 -0.04 2.15 2.22 1xsxA2 MET 80 HB3 -0.02 0.21 0.28 -0.04 2.03 2.45 1xsxA2 MET 80 HG2 -0.00 -0.08 -0.08 -0.04 2.63 2.43 1xsxA2 MET 80 HG3 0.00 -0.02 0.00 -0.04 2.56 2.51 1xsxA2 MET 80 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1xsxA2 ASP 81 H -0.03 0.55 -0.03 -0.55 8.40 8.35 1xsxA2 ASP 81 HA -0.01 -0.02 0.39 -0.75 4.63 4.24 1xsxA2 ASP 81 HB2 -0.03 0.11 0.18 -0.04 2.71 2.94 1xsxA2 ASP 81 HB3 -0.02 0.03 -0.01 -0.04 2.70 2.66 1xsxA2 GLN 82 H -0.03 0.57 -0.33 -0.55 8.47 8.14 1xsxA2 GLN 82 HA -0.02 -0.01 0.43 -0.75 4.36 4.01 1xsxA2 GLN 82 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1xsxA2 GLN 82 HB3 -0.02 0.11 0.26 -0.04 2.02 2.33 1xsxA2 GLN 82 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1xsxA2 GLN 82 HG3 -0.01 -0.05 -0.04 -0.04 2.39 2.24 1xsxA2 GLN 82 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 1xsxA2 GLN 82 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1xsxA2 LEU 83 H -0.02 0.96 0.05 -0.55 8.37 8.82 1xsxA2 LEU 83 HA -0.01 -0.03 0.46 -0.75 4.35 4.02 1xsxA2 LEU 83 HB2 -0.01 0.10 0.25 -0.04 1.64 1.93 1xsxA2 LEU 83 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 1xsxA2 LEU 83 HG -0.01 0.11 0.11 -0.04 1.64 1.81 1xsxA2 LEU 83 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1xsxA2 LEU 83 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1xsxA2 LYS 84 H -0.01 1.23 0.06 -0.55 8.42 9.15 1xsxA2 LYS 84 HA -0.00 -0.05 0.38 -0.75 4.32 3.88 1xsxA2 LYS 84 HB2 -0.00 0.02 0.05 -0.04 1.87 1.90 1xsxA2 LYS 84 HB3 -0.01 0.12 0.16 -0.04 1.79 2.03 1xsxA2 LYS 84 HG2 -0.00 -0.07 0.04 -0.04 1.46 1.38 1xsxA2 LYS 84 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.40 1xsxA2 LYS 84 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 1xsxA2 LYS 84 HD3 -0.00 0.04 -0.17 -0.04 1.68 1.51 1xsxA2 LYS 84 HE2 -0.00 0.00 -0.03 -0.04 2.99 2.91 1xsxA2 LYS 84 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1xsxA2 GLU 85 H -0.01 0.65 -0.32 -0.55 8.60 8.38 1xsxA2 GLU 85 HA -0.00 -0.04 0.42 -0.75 4.29 3.92 1xsxA2 GLU 85 HB2 -0.01 -0.05 0.12 -0.04 2.09 2.11 1xsxA2 GLU 85 HB3 -0.01 0.24 0.24 -0.04 1.99 2.42 1xsxA2 GLU 85 HG2 -0.01 0.03 -0.26 -0.04 2.34 2.06 1xsxA2 GLU 85 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 1xsxA2 LYS 86 H -0.01 0.48 -0.23 -0.55 8.42 8.11 1xsxA2 LYS 86 HA -0.00 -0.02 0.45 -0.75 4.32 3.99 1xsxA2 LYS 86 HB2 -0.01 0.11 0.27 -0.04 1.87 2.20 1xsxA2 LYS 86 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.76 1xsxA2 LYS 86 HG2 -0.00 -0.06 0.09 -0.04 1.46 1.44 1xsxA2 LYS 86 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.48 1xsxA2 LYS 86 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 1xsxA2 LYS 86 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1xsxA2 LYS 86 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1xsxA2 LYS 86 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.97 1xsxA2 ILE 87 H -0.00 0.52 -0.22 -0.55 8.25 8.00 1xsxA2 ILE 87 HA -0.00 -0.02 0.45 -0.75 4.18 3.85 1xsxA2 ILE 87 HB -0.00 0.24 0.23 -0.04 1.89 2.31 1xsxA2 ILE 87 HG12 -0.00 -0.04 0.03 -0.04 1.49 1.43 1xsxA2 ILE 87 HG13 -0.00 0.06 0.02 -0.04 1.21 1.24 1xsxA2 ILE 87 HG23 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1xsxA2 ILE 87 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 1xsxA2 ASN 88 H -0.00 0.50 -0.07 -0.55 8.53 8.41 1xsxA2 ASN 88 HA -0.00 -0.03 0.21 -0.75 4.76 4.19 1xsxA2 ASN 88 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.91 1xsxA2 ASN 88 HB3 -0.00 -0.04 -0.03 -0.04 2.79 2.68 1xsxA2 ASN 88 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.94 1xsxA2 ASN 88 HD22 -0.00 -0.05 -0.18 -0.04 7.74 7.47 1xsxA2 SER 89 H -0.00 0.46 -0.44 -0.55 8.46 7.93 1xsxA2 SER 89 HA -0.00 0.02 0.44 -0.75 4.49 4.19 1xsxA2 SER 89 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.91 1xsxA2 SER 89 HB3 -0.00 0.15 0.16 -0.04 3.93 4.19 1xsxA2 VAL 90 H -0.00 0.52 0.08 -0.55 8.24 8.29 1xsxA2 VAL 90 HA -0.00 0.06 0.51 -0.75 4.13 3.95 1xsxA2 VAL 90 HB -0.00 0.02 0.12 -0.04 2.12 2.21 1xsxA2 VAL 90 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 1xsxA2 VAL 90 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1xsxA2 LEU 91 H -0.00 0.54 -0.04 -0.55 8.37 8.32 1xsxA2 LEU 91 HA -0.00 0.06 0.49 -0.75 4.35 4.14 1xsxA2 LEU 91 HB2 -0.00 0.06 0.16 -0.04 1.64 1.81 1xsxA2 LEU 91 HB3 -0.00 -0.06 -0.03 -0.04 1.64 1.51 1xsxA2 LEU 91 HG -0.00 -0.01 0.08 -0.04 1.64 1.67 1xsxA2 LEU 91 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.88 1xsxA2 LEU 91 HD23 -0.00 -0.03 0.12 -0.04 0.89 0.94 1xsxA2 SER 92 H -0.00 0.05 -1.20 -0.55 8.46 6.76 1xsxA2 SER 92 HA -0.00 0.09 0.43 -0.75 4.49 4.26 1xsxA2 SER 92 HB2 -0.00 0.10 -0.52 -0.04 3.95 3.49 1xsxA2 SER 92 HB3 -0.00 -0.14 -0.14 -0.04 3.93 3.61 1xsxA2 ILE 93 H -0.00 0.65 -1.32 -0.55 8.25 7.03 1xsxA2 ILE 93 HA -0.00 -0.02 0.33 -0.75 4.18 3.74 1xsxA2 ILE 93 HB -0.00 0.12 -0.29 -0.04 1.89 1.68 1xsxA2 ILE 93 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.36 1xsxA2 ILE 93 HG13 -0.00 -0.04 -0.07 -0.04 1.21 1.06 1xsxA2 ILE 93 HG23 -0.00 -0.03 -0.09 -0.04 0.93 0.77 1xsxA2 ILE 93 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1xsxA2 ARG 94 H -0.00 0.74 0.47 -0.55 8.46 9.12 1xsxA2 ARG 94 HA -0.00 0.06 0.53 -0.75 4.34 4.17 1xsxA2 ARG 94 HB2 -0.00 -0.07 -0.27 -0.04 1.90 1.52 1xsxA2 ARG 94 HB3 -0.00 0.08 -0.07 -0.04 1.80 1.76 1xsxA2 ARG 94 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.57 1xsxA2 ARG 94 HG3 -0.00 -0.01 0.12 -0.04 1.67 1.74 1xsxA2 ARG 94 HD2 -0.00 0.31 0.21 -0.04 3.22 3.69 1xsxA2 ARG 94 HD3 -0.00 -0.09 0.04 -0.04 3.22 3.14 1xsxA2 GLN 95 H -0.00 0.19 0.26 -0.55 8.47 8.37 1xsxA2 GLN 95 HA -0.00 0.04 0.26 -0.75 4.36 3.91 1xsxA2 GLN 95 HB2 -0.00 0.00 -0.17 -0.04 2.15 1.94 1xsxA2 GLN 95 HB3 -0.00 0.06 0.03 -0.04 2.02 2.07 1xsxA2 GLN 95 HG2 -0.00 -0.04 0.09 -0.04 2.40 2.40 1xsxA2 GLN 95 HG3 -0.00 0.04 0.09 -0.04 2.39 2.48 1xsxA2 GLN 95 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1xsxA2 GLN 95 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64