============================================================================= 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 -26.881 3.882 14.961 -99.200 -91.000 TYR 34 0.840 -32.234 13.356 1.365 -99.200 -91.000 TYR 40 0.840 -21.986 7.657 -3.019 -99.200 -91.000 TYR 57 0.840 -31.883 -0.111 -0.319 -99.200 -91.000 PHE 73 1.000 -7.575 -0.753 0.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsxA1 ALA 1 HA 0.01 -0.07 0.21 -0.75 4.34 3.73 1xsxA1 ALA 1 HB3 0.01 0.00 -0.01 -0.04 1.41 1.37 1xsxA1 LYS 2 H 0.01 0.10 0.09 -0.55 8.42 8.07 1xsxA1 LYS 2 HA 0.01 0.03 0.60 -0.75 4.32 4.21 1xsxA1 LYS 2 HB2 0.01 0.02 0.15 -0.04 1.87 2.01 1xsxA1 LYS 2 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1xsxA1 LYS 2 HG2 0.00 0.02 0.03 -0.04 1.46 1.46 1xsxA1 LYS 2 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1xsxA1 LYS 2 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 1xsxA1 LYS 2 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1xsxA1 LYS 2 HE2 0.01 0.03 -0.47 -0.04 2.99 2.51 1xsxA1 LYS 2 HE3 0.00 0.09 -0.08 -0.04 2.99 2.96 1xsxA1 LYS 3 H 0.02 -0.12 0.33 -0.55 8.42 8.09 1xsxA1 LYS 3 HA 0.02 0.05 0.38 -0.75 4.32 4.03 1xsxA1 LYS 3 HB2 0.01 0.12 -0.58 -0.04 1.87 1.39 1xsxA1 LYS 3 HB3 0.02 -0.07 -0.06 -0.04 1.79 1.63 1xsxA1 LYS 3 HG2 0.02 -0.11 0.16 -0.04 1.46 1.50 1xsxA1 LYS 3 HG3 0.02 0.18 0.21 -0.04 1.46 1.84 1xsxA1 LYS 3 HD2 0.01 0.04 -0.04 -0.04 1.69 1.67 1xsxA1 LYS 3 HD3 0.01 -0.05 0.00 -0.04 1.68 1.60 1xsxA1 LYS 3 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1xsxA1 LYS 3 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 1xsxA1 LYS 4 H 0.02 0.04 0.33 -0.55 8.42 8.25 1xsxA1 LYS 4 HA 0.04 -0.18 0.91 -0.75 4.32 4.33 1xsxA1 LYS 4 HB2 0.03 0.16 0.05 -0.04 1.87 2.07 1xsxA1 LYS 4 HB3 0.04 -0.13 0.25 -0.04 1.79 1.91 1xsxA1 LYS 4 HG2 0.02 0.19 -0.32 -0.04 1.46 1.31 1xsxA1 LYS 4 HG3 0.02 0.03 -0.34 -0.04 1.46 1.13 1xsxA1 LYS 4 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1xsxA1 LYS 4 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1xsxA1 LYS 4 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1xsxA1 LYS 4 HE3 0.01 0.04 -0.08 -0.04 2.99 2.92 1xsxA1 SER 5 H 0.10 0.11 0.20 -0.55 8.46 8.32 1xsxA1 SER 5 HA 0.29 0.04 0.34 -0.75 4.49 4.42 1xsxA1 SER 5 HB2 0.07 -0.04 -0.36 -0.04 3.95 3.58 1xsxA1 SER 5 HB3 0.07 0.14 0.28 -0.04 3.93 4.38 1xsxA1 LYS 6 H 0.03 -0.29 -0.47 -0.55 8.42 7.13 1xsxA1 LYS 6 HA -0.33 0.10 0.33 -0.75 4.32 3.67 1xsxA1 LYS 6 HB2 -0.15 0.21 0.11 -0.04 1.87 2.00 1xsxA1 LYS 6 HB3 -0.05 -0.03 -0.34 -0.04 1.79 1.32 1xsxA1 LYS 6 HG2 -0.07 -0.03 -0.39 -0.04 1.46 0.93 1xsxA1 LYS 6 HG3 -0.14 -0.01 -0.05 -0.04 1.46 1.22 1xsxA1 LYS 6 HD2 -0.11 0.02 -0.03 -0.04 1.69 1.54 1xsxA1 LYS 6 HD3 -0.06 0.01 -0.07 -0.04 1.68 1.51 1xsxA1 LYS 6 HE2 -0.08 -0.00 -0.08 -0.04 2.99 2.78 1xsxA1 LYS 6 HE3 -0.07 0.03 -0.05 -0.04 2.99 2.86 1xsxA1 LEU 7 H -0.01 -0.01 -0.13 -0.55 8.37 7.67 1xsxA1 LEU 7 HA -0.01 0.28 0.76 -0.75 4.35 4.63 1xsxA1 LEU 7 HB2 0.01 -0.02 -0.04 -0.04 1.64 1.55 1xsxA1 LEU 7 HB3 0.03 0.09 0.02 -0.04 1.64 1.74 1xsxA1 LEU 7 HG 0.06 0.02 -0.00 -0.04 1.64 1.68 1xsxA1 LEU 7 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 1xsxA1 LEU 7 HD23 0.11 0.02 -0.04 -0.04 0.89 0.94 1xsxA1 GLU 8 H 0.03 0.18 0.14 -0.55 8.60 8.40 1xsxA1 GLU 8 HA 0.03 0.21 0.56 -0.75 4.29 4.34 1xsxA1 GLU 8 HB2 0.03 0.16 0.21 -0.04 2.09 2.45 1xsxA1 GLU 8 HB3 0.03 -0.11 0.43 -0.04 1.99 2.30 1xsxA1 GLU 8 HG2 0.02 -0.08 -0.10 -0.04 2.34 2.14 1xsxA1 GLU 8 HG3 0.02 0.01 -0.11 -0.04 2.34 2.23 1xsxA1 ILE 9 H 0.05 0.03 0.16 -0.55 8.25 7.94 1xsxA1 ILE 9 HA 0.05 0.19 0.28 -0.75 4.18 3.95 1xsxA1 ILE 9 HB 0.12 -0.40 0.19 -0.04 1.89 1.76 1xsxA1 ILE 9 HG12 0.04 0.03 0.05 -0.04 1.49 1.58 1xsxA1 ILE 9 HG13 0.04 0.12 0.00 -0.04 1.21 1.33 1xsxA1 ILE 9 HG23 0.21 0.03 -0.21 -0.04 0.93 0.92 1xsxA1 ILE 9 HD13 0.03 0.01 0.09 -0.04 0.88 0.97 1xsxA1 ILE 10 H 0.06 -0.11 -0.74 -0.55 8.25 6.91 1xsxA1 ILE 10 HA 0.08 0.02 0.30 -0.75 4.18 3.83 1xsxA1 ILE 10 HB -0.05 -0.01 -0.32 -0.04 1.89 1.47 1xsxA1 ILE 10 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.32 1xsxA1 ILE 10 HG13 -0.15 -0.13 -0.13 -0.04 1.21 0.76 1xsxA1 ILE 10 HG23 -0.03 0.02 -0.17 -0.04 0.93 0.71 1xsxA1 ILE 10 HD13 -0.32 0.09 0.00 -0.04 0.88 0.61 1xsxA1 GLN 11 H 0.02 0.37 -0.20 -0.55 8.47 8.11 1xsxA1 GLN 11 HA 0.03 -0.03 0.37 -0.75 4.36 3.97 1xsxA1 GLN 11 HB2 0.04 0.22 0.29 -0.04 2.15 2.65 1xsxA1 GLN 11 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1xsxA1 GLN 11 HG2 0.03 -0.05 0.03 -0.04 2.40 2.38 1xsxA1 GLN 11 HG3 0.04 -0.01 0.08 -0.04 2.39 2.45 1xsxA1 GLN 11 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1xsxA1 GLN 11 HE22 0.04 0.00 -0.02 -0.04 7.69 7.67 1xsxA1 ALA 12 H 0.04 0.45 -0.50 -0.55 8.40 7.84 1xsxA1 ALA 12 HA 0.04 0.03 0.38 -0.75 4.34 4.04 1xsxA1 ALA 12 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 1xsxA1 ILE 13 H 0.05 0.45 -0.19 -0.55 8.25 8.01 1xsxA1 ILE 13 HA 0.03 0.02 0.45 -0.75 4.18 3.93 1xsxA1 ILE 13 HB 0.04 0.12 0.17 -0.04 1.89 2.18 1xsxA1 ILE 13 HG12 0.01 -0.04 -0.03 -0.04 1.49 1.38 1xsxA1 ILE 13 HG13 0.06 0.10 -0.03 -0.04 1.21 1.29 1xsxA1 ILE 13 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1xsxA1 ILE 13 HD13 0.14 -0.04 -0.13 -0.04 0.88 0.80 1xsxA1 LEU 14 H 0.03 0.58 -0.10 -0.55 8.37 8.34 1xsxA1 LEU 14 HA 0.03 0.01 0.34 -0.75 4.35 3.97 1xsxA1 LEU 14 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1xsxA1 LEU 14 HB3 0.02 0.04 -0.06 -0.04 1.64 1.61 1xsxA1 LEU 14 HG 0.01 -0.05 -0.06 -0.04 1.64 1.49 1xsxA1 LEU 14 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1xsxA1 LEU 14 HD23 0.02 0.03 -0.02 -0.04 0.89 0.87 1xsxA1 GLU 15 H 0.03 0.68 -0.11 -0.55 8.60 8.66 1xsxA1 GLU 15 HA 0.03 0.02 0.41 -0.75 4.29 4.00 1xsxA1 GLU 15 HB2 0.04 0.21 0.15 -0.04 2.09 2.45 1xsxA1 GLU 15 HB3 0.04 0.03 -0.07 -0.04 1.99 1.95 1xsxA1 GLU 15 HG2 0.03 -0.02 0.04 -0.04 2.34 2.36 1xsxA1 GLU 15 HG3 0.03 -0.03 0.02 -0.04 2.34 2.31 1xsxA1 ALA 16 H 0.05 0.49 -0.32 -0.55 8.40 8.08 1xsxA1 ALA 16 HA 0.06 0.05 0.34 -0.75 4.34 4.03 1xsxA1 ALA 16 HB3 0.07 0.01 0.02 -0.04 1.41 1.47 1xsxA1 CYS 17 H 0.06 0.39 -0.46 -0.55 8.50 7.94 1xsxA1 CYS 17 HA 0.09 0.24 0.62 -0.75 4.58 4.78 1xsxA1 CYS 17 HB2 0.10 -0.17 -0.48 -0.04 2.97 2.38 1xsxA1 CYS 17 HB3 0.08 0.05 -0.05 -0.04 2.97 3.02 1xsxA1 LYS 18 H 0.04 0.37 -0.64 -0.55 8.42 7.64 1xsxA1 LYS 18 HA 0.03 -0.08 0.32 -0.75 4.32 3.83 1xsxA1 LYS 18 HB2 0.02 -0.11 0.14 -0.04 1.87 1.89 1xsxA1 LYS 18 HB3 0.03 0.07 0.21 -0.04 1.79 2.06 1xsxA1 LYS 18 HG2 0.03 0.08 -0.23 -0.04 1.46 1.30 1xsxA1 LYS 18 HG3 0.02 -0.09 -0.19 -0.04 1.46 1.16 1xsxA1 LYS 18 HD2 0.03 0.09 0.06 -0.04 1.69 1.83 1xsxA1 LYS 18 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 1xsxA1 LYS 18 HE2 0.02 -0.03 0.00 -0.04 2.99 2.94 1xsxA1 LYS 18 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 1xsxA1 SER 19 H 0.04 0.05 -1.26 -0.55 8.46 6.75 1xsxA1 SER 19 HA 0.02 0.04 0.53 -0.75 4.49 4.33 1xsxA1 SER 19 HB2 0.02 0.02 -0.17 -0.04 3.95 3.78 1xsxA1 SER 19 HB3 0.01 -0.04 0.17 -0.04 3.93 4.04 1xsxA1 GLY 20 H 0.04 0.31 0.21 -0.55 8.43 8.44 1xsxA1 GLY 20 HA2 0.03 -0.00 0.11 -0.51 4.01 3.64 1xsxA1 GLY 20 HA3 0.01 0.01 0.39 -0.51 4.01 3.91 1xsxA1 SER 21 H 0.07 0.58 0.25 -0.55 8.46 8.82 1xsxA1 SER 21 HA 0.02 0.16 0.77 -0.75 4.49 4.69 1xsxA1 SER 21 HB2 0.09 -0.07 -0.09 -0.04 3.95 3.84 1xsxA1 SER 21 HB3 0.05 -0.09 0.05 -0.04 3.93 3.90 1xsxA1 PRO 22 HA -0.15 0.11 0.52 -0.51 4.44 4.41 1xsxA1 PRO 22 HB2 0.01 -0.16 0.14 -0.04 2.28 2.24 1xsxA1 PRO 22 HB3 -0.06 0.16 0.15 -0.04 2.02 2.23 1xsxA1 PRO 22 HG2 0.02 -0.18 0.08 -0.04 2.03 1.91 1xsxA1 PRO 22 HG3 -0.02 0.15 0.10 -0.04 2.03 2.22 1xsxA1 PRO 22 HD2 0.01 0.14 0.24 -0.04 3.68 4.04 1xsxA1 PRO 22 HD3 -0.02 0.24 0.16 -0.04 3.65 3.99 1xsxA1 LYS 23 H 0.20 0.21 0.19 -0.55 8.42 8.48 1xsxA1 LYS 23 HA 0.23 0.11 0.38 -0.75 4.32 4.28 1xsxA1 LYS 23 HB2 0.27 0.05 0.18 -0.04 1.87 2.33 1xsxA1 LYS 23 HB3 0.12 0.02 -0.02 -0.04 1.79 1.87 1xsxA1 LYS 23 HG2 0.07 -0.04 0.06 -0.04 1.46 1.51 1xsxA1 LYS 23 HG3 0.09 0.04 0.04 -0.04 1.46 1.58 1xsxA1 LYS 23 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 1xsxA1 LYS 23 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1xsxA1 LYS 23 HE2 0.17 0.03 0.03 -0.04 2.99 3.18 1xsxA1 LYS 23 HE3 0.11 0.01 0.02 -0.04 2.99 3.09 1xsxA1 THR 24 H 0.07 0.08 -0.26 -0.55 8.28 7.62 1xsxA1 THR 24 HA 0.05 0.07 0.45 -0.75 4.39 4.19 1xsxA1 THR 24 HB 0.02 0.07 -0.03 -0.04 4.32 4.34 1xsxA1 THR 24 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1xsxA1 ARG 25 H 0.06 0.17 -0.22 -0.55 8.46 7.91 1xsxA1 ARG 25 HA 0.05 0.04 0.37 -0.75 4.34 4.06 1xsxA1 ARG 25 HB2 0.06 0.04 0.06 -0.04 1.90 2.01 1xsxA1 ARG 25 HB3 0.06 0.09 -0.03 -0.04 1.80 1.87 1xsxA1 ARG 25 HG2 0.01 -0.08 0.04 -0.04 1.67 1.59 1xsxA1 ARG 25 HG3 0.01 0.06 0.08 -0.04 1.67 1.77 1xsxA1 ARG 25 HD2 -0.00 0.08 0.03 -0.04 3.22 3.29 1xsxA1 ARG 25 HD3 -0.02 -0.04 0.08 -0.04 3.22 3.21 1xsxA1 ILE 26 H 0.09 0.21 -0.92 -0.55 8.25 7.08 1xsxA1 ILE 26 HA 0.09 0.17 0.51 -0.75 4.18 4.18 1xsxA1 ILE 26 HB 0.07 0.13 0.08 -0.04 1.89 2.13 1xsxA1 ILE 26 HG12 0.10 0.03 -0.19 -0.04 1.49 1.38 1xsxA1 ILE 26 HG13 0.14 0.13 -0.03 -0.04 1.21 1.41 1xsxA1 ILE 26 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.84 1xsxA1 ILE 26 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1xsxA1 MET 27 H 0.08 0.47 -0.14 -0.55 8.47 8.33 1xsxA1 MET 27 HA 0.05 0.16 0.51 -0.75 4.52 4.49 1xsxA1 MET 27 HB2 0.06 -0.04 0.23 -0.04 2.15 2.36 1xsxA1 MET 27 HB3 0.08 0.08 0.13 -0.04 2.03 2.28 1xsxA1 MET 27 HG2 0.04 0.03 -0.01 -0.04 2.63 2.65 1xsxA1 MET 27 HG3 0.05 -0.20 0.17 -0.04 2.56 2.53 1xsxA1 MET 27 HE3 0.02 -0.01 0.06 -0.04 2.10 2.12 1xsxA1 TYR 28 H 0.18 0.22 -0.36 -0.55 8.29 7.79 1xsxA1 TYR 28 HA 0.02 0.01 0.26 -0.75 4.56 4.09 1xsxA1 TYR 28 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 1xsxA1 TYR 28 HB3 0.02 0.14 -0.04 -0.04 2.98 3.06 1xsxA1 TYR 28 HD2 0.01 -0.00 -0.02 -0.04 7.15 7.10 1xsxA1 TYR 28 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1xsxA1 GLY 29 H 0.07 0.20 -1.39 -0.55 8.43 6.77 1xsxA1 GLY 29 HA2 0.00 0.10 0.71 -0.51 4.01 4.31 1xsxA1 GLY 29 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 1xsxA1 ALA 30 H 0.01 0.37 0.14 -0.55 8.40 8.37 1xsxA1 ALA 30 HA -0.03 0.05 0.39 -0.75 4.34 4.00 1xsxA1 ALA 30 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.24 1xsxA1 ASN 31 H -0.01 0.11 0.12 -0.55 8.53 8.20 1xsxA1 ASN 31 HA 0.02 0.04 0.42 -0.75 4.76 4.48 1xsxA1 ASN 31 HB2 -0.00 -0.04 0.17 -0.04 2.88 2.97 1xsxA1 ASN 31 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 1xsxA1 ASN 31 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 1xsxA1 ASN 31 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 1xsxA1 LEU 32 H 0.05 0.13 0.28 -0.55 8.37 8.29 1xsxA1 LEU 32 HA 0.02 0.07 0.58 -0.75 4.35 4.26 1xsxA1 LEU 32 HB2 0.07 0.09 0.24 -0.04 1.64 2.00 1xsxA1 LEU 32 HB3 0.16 -0.11 0.15 -0.04 1.64 1.80 1xsxA1 LEU 32 HG 0.08 0.06 0.01 -0.04 1.64 1.74 1xsxA1 LEU 32 HD13 0.02 -0.08 -0.06 -0.04 0.93 0.77 1xsxA1 LEU 32 HD23 0.04 0.06 -0.22 -0.04 0.89 0.73 1xsxA1 SER 33 H -0.07 0.25 0.18 -0.55 8.46 8.27 1xsxA1 SER 33 HA -0.16 0.22 0.50 -0.75 4.49 4.30 1xsxA1 SER 33 HB2 -0.18 0.11 0.16 -0.04 3.95 4.00 1xsxA1 SER 33 HB3 -0.26 -0.33 0.18 -0.04 3.93 3.47 1xsxA1 TYR 34 H 0.11 0.13 -1.25 -0.55 8.29 6.73 1xsxA1 TYR 34 HA -0.05 -0.03 0.21 -0.75 4.56 3.93 1xsxA1 TYR 34 HB2 -0.01 0.04 -0.02 -0.04 3.06 3.03 1xsxA1 TYR 34 HB3 -0.01 0.05 0.03 -0.04 2.98 3.00 1xsxA1 TYR 34 HD2 -0.01 0.15 -0.13 -0.04 7.15 7.12 1xsxA1 TYR 34 HE2 -0.01 0.05 -0.01 -0.04 6.85 6.84 1xsxA1 ALA 35 H -1.72 0.08 -0.40 -0.55 8.40 5.81 1xsxA1 ALA 35 HA -0.13 0.06 0.41 -0.75 4.34 3.92 1xsxA1 ALA 35 HB3 -0.41 0.01 0.09 -0.04 1.41 1.05 1xsxA1 LEU 36 H -0.31 0.59 0.13 -0.55 8.37 8.23 1xsxA1 LEU 36 HA -0.12 0.20 0.77 -0.75 4.35 4.44 1xsxA1 LEU 36 HB2 -0.19 0.01 0.14 -0.04 1.64 1.56 1xsxA1 LEU 36 HB3 -0.24 -0.05 -0.04 -0.04 1.64 1.27 1xsxA1 LEU 36 HG -0.09 0.05 -0.00 -0.04 1.64 1.55 1xsxA1 LEU 36 HD13 -0.06 0.01 0.00 -0.04 0.93 0.83 1xsxA1 LEU 36 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 1xsxA1 THR 37 H -0.27 0.36 -0.24 -0.55 8.28 7.58 1xsxA1 THR 37 HA -0.68 0.05 0.27 -0.75 4.39 3.28 1xsxA1 THR 37 HB -0.10 0.03 -0.24 -0.04 4.32 3.97 1xsxA1 THR 37 HG23 -0.11 0.01 -0.06 -0.04 1.22 1.02 1xsxA1 GLY 38 H -0.08 0.38 -0.63 -0.55 8.43 7.55 1xsxA1 GLY 38 HA2 -0.04 -0.05 0.32 -0.51 4.01 3.73 1xsxA1 GLY 38 HA3 -0.01 0.17 0.24 -0.51 4.01 3.90 1xsxA1 ARG 39 H -0.07 0.94 -0.53 -0.55 8.46 8.24 1xsxA1 ARG 39 HA 0.04 0.02 0.41 -0.75 4.34 4.05 1xsxA1 ARG 39 HB2 0.00 0.03 0.14 -0.04 1.90 2.03 1xsxA1 ARG 39 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1xsxA1 ARG 39 HG2 0.09 -0.05 0.06 -0.04 1.67 1.73 1xsxA1 ARG 39 HG3 0.05 0.01 0.03 -0.04 1.67 1.72 1xsxA1 ARG 39 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.25 1xsxA1 ARG 39 HD3 0.28 -0.03 -0.16 -0.04 3.22 3.27 1xsxA1 TYR 40 H 0.07 0.68 -0.10 -0.55 8.29 8.38 1xsxA1 TYR 40 HA -0.03 0.10 0.51 -0.75 4.56 4.39 1xsxA1 TYR 40 HB2 -0.05 0.07 0.15 -0.04 3.06 3.19 1xsxA1 TYR 40 HB3 -0.04 -0.03 -0.05 -0.04 2.98 2.82 1xsxA1 TYR 40 HD2 -0.03 -0.04 -0.25 -0.04 7.15 6.79 1xsxA1 TYR 40 HE2 -0.02 -0.11 -0.14 -0.04 6.85 6.54 1xsxA1 ILE 41 H 0.03 0.36 -0.05 -0.55 8.25 8.04 1xsxA1 ILE 41 HA -0.08 0.04 0.32 -0.75 4.18 3.71 1xsxA1 ILE 41 HB -0.18 0.07 0.08 -0.04 1.89 1.83 1xsxA1 ILE 41 HG12 -0.16 0.01 -0.03 -0.04 1.49 1.27 1xsxA1 ILE 41 HG13 -0.10 0.05 -0.05 -0.04 1.21 1.08 1xsxA1 ILE 41 HG23 -0.62 0.00 -0.08 -0.04 0.93 0.20 1xsxA1 ILE 41 HD13 -0.39 0.01 -0.04 -0.04 0.88 0.41 1xsxA1 LYS 42 H -0.01 0.60 -0.18 -0.55 8.42 8.28 1xsxA1 LYS 42 HA 0.01 -0.00 0.34 -0.75 4.32 3.92 1xsxA1 LYS 42 HB2 0.01 0.21 0.15 -0.04 1.87 2.21 1xsxA1 LYS 42 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 1xsxA1 LYS 42 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1xsxA1 LYS 42 HG3 0.02 0.01 -0.00 -0.04 1.46 1.45 1xsxA1 LYS 42 HD2 0.01 0.04 -0.18 -0.04 1.69 1.52 1xsxA1 LYS 42 HD3 0.02 -0.09 0.12 -0.04 1.68 1.69 1xsxA1 LYS 42 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 1xsxA1 LYS 42 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 1xsxA1 MET 43 H 0.03 0.33 -0.53 -0.55 8.47 7.76 1xsxA1 MET 43 HA 0.00 0.02 0.41 -0.75 4.52 4.20 1xsxA1 MET 43 HB2 0.02 0.22 0.22 -0.04 2.15 2.57 1xsxA1 MET 43 HB3 -0.02 0.06 0.20 -0.04 2.03 2.23 1xsxA1 MET 43 HG2 -0.04 -0.03 -0.15 -0.04 2.63 2.37 1xsxA1 MET 43 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.51 1xsxA1 MET 43 HE3 -0.07 -0.00 -0.04 -0.04 2.10 1.95 1xsxA1 LEU 44 H -0.01 0.72 -0.03 -0.55 8.37 8.50 1xsxA1 LEU 44 HA -0.02 0.05 0.29 -0.75 4.35 3.93 1xsxA1 LEU 44 HB2 -0.02 0.11 0.07 -0.04 1.64 1.76 1xsxA1 LEU 44 HB3 -0.01 -0.11 -0.01 -0.04 1.64 1.48 1xsxA1 LEU 44 HG -0.02 0.17 0.03 -0.04 1.64 1.78 1xsxA1 LEU 44 HD13 -0.01 -0.03 -0.15 -0.04 0.93 0.70 1xsxA1 LEU 44 HD23 -0.03 -0.01 -0.08 -0.04 0.89 0.73 1xsxA1 MET 45 H 0.00 0.39 -0.71 -0.55 8.47 7.60 1xsxA1 MET 45 HA 0.02 -0.03 0.66 -0.75 4.52 4.42 1xsxA1 MET 45 HB2 0.02 0.14 0.17 -0.04 2.15 2.44 1xsxA1 MET 45 HB3 0.04 -0.04 -0.00 -0.04 2.03 1.98 1xsxA1 MET 45 HG2 0.01 -0.03 -0.08 -0.04 2.63 2.48 1xsxA1 MET 45 HG3 0.02 -0.05 -0.20 -0.04 2.56 2.28 1xsxA1 MET 45 HE3 0.21 -0.01 -0.16 -0.04 2.10 2.11 1xsxA1 ASP 46 H 0.01 0.77 0.15 -0.55 8.40 8.78 1xsxA1 ASP 46 HA 0.01 -0.00 0.43 -0.75 4.63 4.31 1xsxA1 ASP 46 HB2 0.01 0.16 0.19 -0.04 2.71 3.02 1xsxA1 ASP 46 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1xsxA1 LEU 47 H -0.00 0.42 -0.42 -0.55 8.37 7.83 1xsxA1 LEU 47 HA -0.01 0.11 0.66 -0.75 4.35 4.36 1xsxA1 LEU 47 HB2 -0.01 0.10 -0.02 -0.04 1.64 1.66 1xsxA1 LEU 47 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 1xsxA1 LEU 47 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1xsxA1 LEU 47 HD13 -0.01 0.06 -0.17 -0.04 0.93 0.78 1xsxA1 LEU 47 HD23 -0.03 -0.03 -0.07 -0.04 0.89 0.72 1xsxA1 GLU 48 H 0.01 0.18 -0.52 -0.55 8.60 7.72 1xsxA1 GLU 48 HA 0.01 0.01 0.41 -0.75 4.29 3.96 1xsxA1 GLU 48 HB2 0.00 0.03 -0.37 -0.04 2.09 1.71 1xsxA1 GLU 48 HB3 0.00 0.03 0.45 -0.04 1.99 2.44 1xsxA1 GLU 48 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1xsxA1 GLU 48 HG3 0.01 -0.10 -0.00 -0.04 2.34 2.21 1xsxA1 ILE 49 H 0.01 0.15 0.34 -0.55 8.25 8.20 1xsxA1 ILE 49 HA 0.01 -0.05 0.56 -0.75 4.18 3.95 1xsxA1 ILE 49 HB -0.00 0.08 0.06 -0.04 1.89 1.99 1xsxA1 ILE 49 HG12 -0.01 -0.07 -0.09 -0.04 1.49 1.28 1xsxA1 ILE 49 HG13 -0.00 0.17 -0.05 -0.04 1.21 1.29 1xsxA1 ILE 49 HG23 0.00 -0.05 -0.08 -0.04 0.93 0.77 1xsxA1 ILE 49 HD13 -0.01 -0.03 -0.45 -0.04 0.88 0.35 1xsxA1 ILE 50 H 0.02 0.25 0.16 -0.55 8.25 8.14 1xsxA1 ILE 50 HA 0.04 0.26 0.92 -0.75 4.18 4.66 1xsxA1 ILE 50 HB 0.03 -0.03 -0.11 -0.04 1.89 1.73 1xsxA1 ILE 50 HG12 0.03 0.10 -0.09 -0.04 1.49 1.50 1xsxA1 ILE 50 HG13 0.01 -0.08 -0.22 -0.04 1.21 0.87 1xsxA1 ILE 50 HG23 0.13 -0.00 -0.01 -0.04 0.93 1.00 1xsxA1 ILE 50 HD13 -0.07 0.01 -0.08 -0.04 0.88 0.70 1xsxA1 ARG 51 H 0.09 0.67 0.39 -0.55 8.46 9.05 1xsxA1 ARG 51 HA 0.05 0.14 0.76 -0.75 4.34 4.54 1xsxA1 ARG 51 HB2 0.04 -0.02 -0.62 -0.04 1.90 1.25 1xsxA1 ARG 51 HB3 0.04 -0.03 -0.29 -0.04 1.80 1.48 1xsxA1 ARG 51 HG2 0.03 -0.05 0.04 -0.04 1.67 1.65 1xsxA1 ARG 51 HG3 0.03 0.05 -0.00 -0.04 1.67 1.70 1xsxA1 ARG 51 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.03 1xsxA1 ARG 51 HD3 0.02 0.06 -0.18 -0.04 3.22 3.07 1xsxA1 GLN 52 H 0.04 0.17 0.10 -0.55 8.47 8.23 1xsxA1 GLN 52 HA 0.02 0.40 0.82 -0.75 4.36 4.85 1xsxA1 GLN 52 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 1xsxA1 GLN 52 HB3 0.01 -0.05 0.10 -0.04 2.02 2.04 1xsxA1 GLN 52 HG2 -0.03 -0.09 -0.08 -0.04 2.40 2.16 1xsxA1 GLN 52 HG3 0.07 0.05 -0.11 -0.04 2.39 2.35 1xsxA1 GLN 52 HE21 0.07 0.01 -0.06 -0.04 6.97 6.95 1xsxA1 GLN 52 HE22 0.04 0.02 -0.03 -0.04 7.69 7.67 1xsxA1 GLU 53 H -0.04 0.82 0.11 -0.55 8.60 8.95 1xsxA1 GLU 53 HA -0.01 0.17 0.85 -0.75 4.29 4.54 1xsxA1 GLU 53 HB2 -0.01 -0.01 -0.10 -0.04 2.09 1.93 1xsxA1 GLU 53 HB3 -0.02 0.04 0.02 -0.04 1.99 1.99 1xsxA1 GLU 53 HG2 0.00 0.01 -0.14 -0.04 2.34 2.17 1xsxA1 GLU 53 HG3 0.00 0.04 -0.09 -0.04 2.34 2.25 1xsxA1 GLY 54 H -0.02 0.26 0.04 -0.55 8.43 8.16 1xsxA1 GLY 54 HA2 -0.03 0.06 0.32 -0.51 4.01 3.85 1xsxA1 GLY 54 HA3 -0.04 0.13 0.41 -0.51 4.01 4.01 1xsxA1 LYS 55 H -0.05 0.06 -0.35 -0.55 8.42 7.53 1xsxA1 LYS 55 HA -0.08 -0.01 0.22 -0.75 4.32 3.70 1xsxA1 LYS 55 HB2 -0.05 -0.05 -0.41 -0.04 1.87 1.31 1xsxA1 LYS 55 HB3 -0.09 0.11 0.22 -0.04 1.79 1.99 1xsxA1 LYS 55 HG2 -0.08 -0.03 0.13 -0.04 1.46 1.44 1xsxA1 LYS 55 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.38 1xsxA1 LYS 55 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1xsxA1 LYS 55 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 1xsxA1 LYS 55 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 1xsxA1 LYS 55 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1xsxA1 GLN 56 H -0.12 0.14 -0.98 -0.55 8.47 6.96 1xsxA1 GLN 56 HA -0.43 0.08 0.61 -0.75 4.36 3.87 1xsxA1 GLN 56 HB2 -0.10 0.14 -0.05 -0.04 2.15 2.09 1xsxA1 GLN 56 HB3 -0.08 -0.05 -0.07 -0.04 2.02 1.78 1xsxA1 GLN 56 HG2 -0.07 -0.07 -0.39 -0.04 2.40 1.83 1xsxA1 GLN 56 HG3 -0.12 -0.08 -0.22 -0.04 2.39 1.92 1xsxA1 GLN 56 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.90 1xsxA1 GLN 56 HE22 -0.05 -0.08 -0.04 -0.04 7.69 7.47 1xsxA1 TYR 57 H -0.23 0.34 -0.00 -0.55 8.29 7.84 1xsxA1 TYR 57 HA 0.02 0.27 0.93 -0.75 4.56 5.02 1xsxA1 TYR 57 HB2 0.02 0.15 0.23 -0.04 3.06 3.42 1xsxA1 TYR 57 HB3 0.02 -0.02 0.06 -0.04 2.98 3.01 1xsxA1 TYR 57 HD2 0.02 0.14 -0.11 -0.04 7.15 7.16 1xsxA1 TYR 57 HE2 0.02 -0.10 -0.04 -0.04 6.85 6.69 1xsxA1 MET 58 H 0.11 0.85 0.43 -0.55 8.47 9.31 1xsxA1 MET 58 HA 0.06 0.20 1.09 -0.75 4.52 5.12 1xsxA1 MET 58 HB2 0.03 -0.02 -0.08 -0.04 2.15 2.04 1xsxA1 MET 58 HB3 0.03 -0.06 -0.13 -0.04 2.03 1.84 1xsxA1 MET 58 HG2 0.03 0.18 -0.07 -0.04 2.63 2.73 1xsxA1 MET 58 HG3 0.03 0.01 0.14 -0.04 2.56 2.70 1xsxA1 MET 58 HE3 0.01 0.00 -0.05 -0.04 2.10 2.03 1xsxA1 LEU 59 H 0.04 0.26 0.15 -0.55 8.37 8.27 1xsxA1 LEU 59 HA 0.04 0.18 0.85 -0.75 4.35 4.67 1xsxA1 LEU 59 HB2 0.03 -0.05 -0.04 -0.04 1.64 1.54 1xsxA1 LEU 59 HB3 0.03 0.06 -0.25 -0.04 1.64 1.45 1xsxA1 LEU 59 HG 0.02 -0.06 -0.22 -0.04 1.64 1.34 1xsxA1 LEU 59 HD13 0.02 0.03 -0.02 -0.04 0.93 0.91 1xsxA1 LEU 59 HD23 0.02 0.05 0.06 -0.04 0.89 0.98 1xsxA1 THR 60 H 0.02 0.46 0.11 -0.55 8.28 8.33 1xsxA1 THR 60 HA 0.02 0.21 0.65 -0.75 4.39 4.52 1xsxA1 THR 60 HB 0.02 0.09 -0.12 -0.04 4.32 4.27 1xsxA1 THR 60 HG23 0.02 0.04 -0.36 -0.04 1.22 0.88 1xsxA1 LYS 61 H 0.01 0.21 0.11 -0.55 8.42 8.20 1xsxA1 LYS 61 HA 0.01 0.08 0.35 -0.75 4.32 4.00 1xsxA1 LYS 61 HB2 0.01 0.05 -0.00 -0.04 1.87 1.89 1xsxA1 LYS 61 HB3 0.01 0.06 0.13 -0.04 1.79 1.94 1xsxA1 LYS 61 HG2 0.01 -0.28 0.10 -0.04 1.46 1.25 1xsxA1 LYS 61 HG3 0.01 0.09 0.02 -0.04 1.46 1.53 1xsxA1 LYS 61 HD2 0.01 0.06 0.05 -0.04 1.69 1.77 1xsxA1 LYS 61 HD3 0.01 -0.03 0.13 -0.04 1.68 1.75 1xsxA1 LYS 61 HE2 0.01 -0.05 0.05 -0.04 2.99 2.96 1xsxA1 LYS 61 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 1xsxA1 LYS 62 H 0.01 0.05 -0.36 -0.55 8.42 7.57 1xsxA1 LYS 62 HA 0.01 0.05 0.41 -0.75 4.32 4.03 1xsxA1 LYS 62 HB2 0.01 -0.11 -0.03 -0.04 1.87 1.70 1xsxA1 LYS 62 HB3 0.00 0.20 0.05 -0.04 1.79 2.01 1xsxA1 LYS 62 HG2 0.00 0.14 0.08 -0.04 1.46 1.65 1xsxA1 LYS 62 HG3 0.00 -0.02 0.07 -0.04 1.46 1.46 1xsxA1 LYS 62 HD2 0.01 -0.10 -0.11 -0.04 1.69 1.44 1xsxA1 LYS 62 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1xsxA1 LYS 62 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1xsxA1 LYS 62 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1xsxA1 GLY 63 H 0.01 0.11 -0.20 -0.55 8.43 7.81 1xsxA1 GLY 63 HA2 0.01 0.03 0.50 -0.51 4.01 4.04 1xsxA1 GLY 63 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 1xsxA1 GLU 64 H 0.01 0.48 -0.16 -0.55 8.60 8.39 1xsxA1 GLU 64 HA 0.02 0.05 0.43 -0.75 4.29 4.04 1xsxA1 GLU 64 HB2 0.01 0.01 -0.03 -0.04 2.09 2.04 1xsxA1 GLU 64 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1xsxA1 GLU 64 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 1xsxA1 GLU 64 HG3 0.01 0.14 0.10 -0.04 2.34 2.55 1xsxA1 GLU 65 H 0.01 0.51 -0.07 -0.55 8.60 8.51 1xsxA1 GLU 65 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 1xsxA1 GLU 65 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1xsxA1 GLU 65 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 1xsxA1 GLU 65 HG2 0.01 -0.04 0.06 -0.04 2.34 2.32 1xsxA1 GLU 65 HG3 0.01 0.08 0.12 -0.04 2.34 2.51 1xsxA1 LEU 66 H 0.01 0.36 -0.58 -0.55 8.37 7.62 1xsxA1 LEU 66 HA 0.01 -0.00 0.53 -0.75 4.35 4.14 1xsxA1 LEU 66 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 1xsxA1 LEU 66 HB3 0.01 0.15 0.23 -0.04 1.64 1.98 1xsxA1 LEU 66 HG 0.01 -0.03 -0.23 -0.04 1.64 1.35 1xsxA1 LEU 66 HD13 -0.00 -0.04 0.06 -0.04 0.93 0.90 1xsxA1 LEU 66 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 1xsxA1 LEU 67 H 0.02 0.59 -0.01 -0.55 8.37 8.42 1xsxA1 LEU 67 HA 0.03 -0.03 0.39 -0.75 4.35 3.98 1xsxA1 LEU 67 HB2 0.02 0.12 0.19 -0.04 1.64 1.93 1xsxA1 LEU 67 HB3 0.02 0.03 0.09 -0.04 1.64 1.75 1xsxA1 LEU 67 HG 0.03 -0.06 0.04 -0.04 1.64 1.61 1xsxA1 LEU 67 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1xsxA1 LEU 67 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.84 1xsxA1 GLU 68 H 0.02 0.47 -0.27 -0.55 8.60 8.28 1xsxA1 GLU 68 HA 0.02 0.02 0.46 -0.75 4.29 4.04 1xsxA1 GLU 68 HB2 0.02 0.12 0.14 -0.04 2.09 2.32 1xsxA1 GLU 68 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.92 1xsxA1 GLU 68 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 1xsxA1 GLU 68 HG3 0.02 0.00 0.00 -0.04 2.34 2.32 1xsxA1 ASP 69 H 0.03 0.46 -0.14 -0.55 8.40 8.20 1xsxA1 ASP 69 HA 0.04 -0.04 0.41 -0.75 4.63 4.30 1xsxA1 ASP 69 HB2 0.03 0.07 0.22 -0.04 2.71 2.99 1xsxA1 ASP 69 HB3 0.03 -0.07 0.08 -0.04 2.70 2.69 1xsxA1 ILE 70 H 0.06 0.76 -0.07 -0.55 8.25 8.45 1xsxA1 ILE 70 HA 0.27 -0.05 0.39 -0.75 4.18 4.02 1xsxA1 ILE 70 HB 0.07 0.16 0.14 -0.04 1.89 2.22 1xsxA1 ILE 70 HG12 0.07 -0.06 0.05 -0.04 1.49 1.51 1xsxA1 ILE 70 HG13 0.04 0.02 0.04 -0.04 1.21 1.27 1xsxA1 ILE 70 HG23 0.16 -0.03 -0.09 -0.04 0.93 0.94 1xsxA1 ILE 70 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1xsxA1 ARG 71 H 0.06 0.46 -0.35 -0.55 8.46 8.07 1xsxA1 ARG 71 HA 0.00 -0.03 0.39 -0.75 4.34 3.95 1xsxA1 ARG 71 HB2 0.02 0.20 0.27 -0.04 1.90 2.36 1xsxA1 ARG 71 HB3 0.01 -0.04 0.12 -0.04 1.80 1.86 1xsxA1 ARG 71 HG2 -0.01 -0.05 0.02 -0.04 1.67 1.59 1xsxA1 ARG 71 HG3 0.01 -0.01 0.05 -0.04 1.67 1.67 1xsxA1 ARG 71 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1xsxA1 ARG 71 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 1xsxA1 LYS 72 H 0.04 0.58 0.04 -0.55 8.42 8.52 1xsxA1 LYS 72 HA -0.01 -0.01 0.36 -0.75 4.32 3.91 1xsxA1 LYS 72 HB2 0.06 0.05 0.19 -0.04 1.87 2.12 1xsxA1 LYS 72 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1xsxA1 LYS 72 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 1xsxA1 LYS 72 HG3 0.03 0.25 0.08 -0.04 1.46 1.77 1xsxA1 LYS 72 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1xsxA1 LYS 72 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 1xsxA1 LYS 72 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1xsxA1 LYS 72 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1xsxA1 PHE 73 H 0.17 0.55 -0.07 -0.55 8.34 8.44 1xsxA1 PHE 73 HA -0.00 -0.03 0.40 -0.75 4.62 4.23 1xsxA1 PHE 73 HB2 -0.00 -0.03 0.11 -0.04 3.15 3.19 1xsxA1 PHE 73 HB3 -0.00 0.21 0.19 -0.04 3.06 3.42 1xsxA1 PHE 73 HD2 -0.01 0.05 0.07 -0.04 7.28 7.35 1xsxA1 PHE 73 HE2 -0.01 -0.02 -0.01 -0.04 7.38 7.30 1xsxA1 PHE 73 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1xsxA1 ASN 74 H -0.53 0.63 -0.04 -0.55 8.53 8.05 1xsxA1 ASN 74 HA -1.27 -0.07 0.47 -0.75 4.76 3.13 1xsxA1 ASN 74 HB2 -0.55 -0.03 0.16 -0.04 2.88 2.42 1xsxA1 ASN 74 HB3 -0.27 0.18 0.18 -0.04 2.79 2.84 1xsxA1 ASN 74 HD21 -0.10 -0.03 -0.01 -0.04 7.03 6.85 1xsxA1 ASN 74 HD22 -0.10 0.03 -0.01 -0.04 7.74 7.62 1xsxA1 GLU 75 H -0.19 0.69 -0.18 -0.55 8.60 8.38 1xsxA1 GLU 75 HA -0.11 -0.01 0.52 -0.75 4.29 3.94 1xsxA1 GLU 75 HB2 -0.06 0.18 0.14 -0.04 2.09 2.31 1xsxA1 GLU 75 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.85 1xsxA1 GLU 75 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 1xsxA1 GLU 75 HG3 -0.06 -0.01 0.01 -0.04 2.34 2.23 1xsxA1 MET 76 H -0.12 0.63 -0.06 -0.55 8.47 8.38 1xsxA1 MET 76 HA -0.03 0.09 0.79 -0.75 4.52 4.62 1xsxA1 MET 76 HB2 0.02 0.05 0.13 -0.04 2.15 2.31 1xsxA1 MET 76 HB3 0.01 -0.07 0.03 -0.04 2.03 1.97 1xsxA1 MET 76 HG2 -0.01 -0.00 -0.16 -0.04 2.63 2.42 1xsxA1 MET 76 HG3 0.01 -0.03 -0.10 -0.04 2.56 2.41 1xsxA1 MET 76 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.04 1xsxA1 ARG 77 H -0.16 1.24 0.31 -0.55 8.46 9.30 1xsxA1 ARG 77 HA 0.03 -0.01 0.45 -0.75 4.34 4.05 1xsxA1 ARG 77 HB2 0.11 0.01 0.10 -0.04 1.90 2.08 1xsxA1 ARG 77 HB3 -0.33 0.03 0.17 -0.04 1.80 1.62 1xsxA1 ARG 77 HG2 0.06 -0.08 0.05 -0.04 1.67 1.65 1xsxA1 ARG 77 HG3 0.25 -0.01 0.01 -0.04 1.67 1.89 1xsxA1 ARG 77 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 1xsxA1 ARG 77 HD3 -0.04 0.02 -0.24 -0.04 3.22 2.92 1xsxA1 LYS 78 H -0.15 0.52 -0.17 -0.55 8.42 8.05 1xsxA1 LYS 78 HA -0.05 -0.01 0.40 -0.75 4.32 3.92 1xsxA1 LYS 78 HB2 -0.09 -0.02 0.13 -0.04 1.87 1.85 1xsxA1 LYS 78 HB3 -0.10 0.20 0.14 -0.04 1.79 2.00 1xsxA1 LYS 78 HG2 -0.04 0.04 -0.26 -0.04 1.46 1.15 1xsxA1 LYS 78 HG3 -0.04 -0.08 -0.01 -0.04 1.46 1.29 1xsxA1 LYS 78 HD2 -0.05 0.04 0.01 -0.04 1.69 1.64 1xsxA1 LYS 78 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1xsxA1 LYS 78 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 1xsxA1 LYS 78 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 1xsxA1 ASN 79 H -0.05 0.19 -0.60 -0.55 8.53 7.52 1xsxA1 ASN 79 HA -0.02 0.00 0.42 -0.75 4.76 4.41 1xsxA1 ASN 79 HB2 -0.03 0.20 0.28 -0.04 2.88 3.29 1xsxA1 ASN 79 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1xsxA1 ASN 79 HD21 -0.01 -0.04 0.04 -0.04 7.03 6.97 1xsxA1 ASN 79 HD22 -0.02 0.08 0.09 -0.04 7.74 7.85 1xsxA1 MET 80 H -0.01 0.76 -0.04 -0.55 8.47 8.63 1xsxA1 MET 80 HA 0.00 -0.02 0.40 -0.75 4.52 4.15 1xsxA1 MET 80 HB2 0.01 -0.02 0.12 -0.04 2.15 2.23 1xsxA1 MET 80 HB3 0.01 0.14 0.28 -0.04 2.03 2.43 1xsxA1 MET 80 HG2 0.01 -0.07 -0.09 -0.04 2.63 2.44 1xsxA1 MET 80 HG3 0.02 -0.02 0.00 -0.04 2.56 2.52 1xsxA1 MET 80 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1xsxA1 ASP 81 H -0.00 0.64 -0.01 -0.55 8.40 8.49 1xsxA1 ASP 81 HA 0.00 -0.03 0.40 -0.75 4.63 4.25 1xsxA1 ASP 81 HB2 -0.00 0.10 0.16 -0.04 2.71 2.92 1xsxA1 ASP 81 HB3 -0.01 0.05 0.02 -0.04 2.70 2.73 1xsxA1 GLN 82 H -0.01 0.63 -0.26 -0.55 8.47 8.28 1xsxA1 GLN 82 HA -0.01 -0.02 0.43 -0.75 4.36 4.01 1xsxA1 GLN 82 HB2 -0.02 0.10 0.16 -0.04 2.15 2.35 1xsxA1 GLN 82 HB3 -0.01 0.08 0.25 -0.04 2.02 2.29 1xsxA1 GLN 82 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 1xsxA1 GLN 82 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1xsxA1 GLN 82 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.91 1xsxA1 GLN 82 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 1xsxA1 LEU 83 H -0.01 1.00 0.04 -0.55 8.37 8.86 1xsxA1 LEU 83 HA -0.00 -0.03 0.46 -0.75 4.35 4.03 1xsxA1 LEU 83 HB2 -0.00 0.09 0.23 -0.04 1.64 1.92 1xsxA1 LEU 83 HB3 -0.00 -0.08 0.04 -0.04 1.64 1.56 1xsxA1 LEU 83 HG -0.01 0.10 0.11 -0.04 1.64 1.80 1xsxA1 LEU 83 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 1xsxA1 LEU 83 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 1xsxA1 LYS 84 H 0.00 1.18 0.04 -0.55 8.42 9.09 1xsxA1 LYS 84 HA 0.00 -0.05 0.39 -0.75 4.32 3.90 1xsxA1 LYS 84 HB2 0.00 0.04 0.06 -0.04 1.87 1.94 1xsxA1 LYS 84 HB3 0.00 0.11 0.19 -0.04 1.79 2.05 1xsxA1 LYS 84 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 1xsxA1 LYS 84 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1xsxA1 LYS 84 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.62 1xsxA1 LYS 84 HD3 0.00 0.03 -0.08 -0.04 1.68 1.60 1xsxA1 LYS 84 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1xsxA1 LYS 84 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1xsxA1 GLU 85 H -0.00 0.75 -0.17 -0.55 8.60 8.63 1xsxA1 GLU 85 HA -0.00 -0.05 0.39 -0.75 4.29 3.88 1xsxA1 GLU 85 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 1xsxA1 GLU 85 HB3 -0.00 0.24 0.23 -0.04 1.99 2.42 1xsxA1 GLU 85 HG2 -0.00 0.03 -0.26 -0.04 2.34 2.06 1xsxA1 GLU 85 HG3 -0.00 -0.08 0.00 -0.04 2.34 2.22 1xsxA1 LYS 86 H -0.00 0.47 -0.34 -0.55 8.42 7.99 1xsxA1 LYS 86 HA -0.00 -0.03 0.45 -0.75 4.32 3.98 1xsxA1 LYS 86 HB2 -0.00 0.14 0.28 -0.04 1.87 2.25 1xsxA1 LYS 86 HB3 -0.00 -0.05 0.02 -0.04 1.79 1.72 1xsxA1 LYS 86 HG2 -0.00 -0.06 0.09 -0.04 1.46 1.45 1xsxA1 LYS 86 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 1xsxA1 LYS 86 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1xsxA1 LYS 86 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1xsxA1 LYS 86 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1xsxA1 LYS 86 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1xsxA1 ILE 87 H -0.00 0.52 -0.21 -0.55 8.25 8.01 1xsxA1 ILE 87 HA 0.00 -0.01 0.47 -0.75 4.18 3.88 1xsxA1 ILE 87 HB 0.00 0.15 0.23 -0.04 1.89 2.23 1xsxA1 ILE 87 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1xsxA1 ILE 87 HG13 0.00 0.27 0.08 -0.04 1.21 1.51 1xsxA1 ILE 87 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.84 1xsxA1 ILE 87 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.80 1xsxA1 ASN 88 H 0.00 0.48 -0.01 -0.55 8.53 8.45 1xsxA1 ASN 88 HA 0.00 -0.03 0.25 -0.75 4.76 4.24 1xsxA1 ASN 88 HB2 0.00 0.09 0.09 -0.04 2.88 3.03 1xsxA1 ASN 88 HB3 0.00 0.00 -0.08 -0.04 2.79 2.67 1xsxA1 ASN 88 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1xsxA1 ASN 88 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 1xsxA1 SER 89 H -0.00 0.44 -0.48 -0.55 8.46 7.87 1xsxA1 SER 89 HA -0.00 0.02 0.42 -0.75 4.49 4.18 1xsxA1 SER 89 HB2 -0.00 0.11 0.14 -0.04 3.95 4.16 1xsxA1 SER 89 HB3 -0.00 0.04 0.24 -0.04 3.93 4.17 1xsxA1 VAL 90 H -0.00 0.51 0.10 -0.55 8.24 8.30 1xsxA1 VAL 90 HA -0.00 0.03 0.46 -0.75 4.13 3.87 1xsxA1 VAL 90 HB -0.00 0.04 0.14 -0.04 2.12 2.26 1xsxA1 VAL 90 HG13 -0.00 -0.02 0.00 -0.04 0.97 0.91 1xsxA1 VAL 90 HG23 -0.00 0.03 0.10 -0.04 0.95 1.04 1xsxA1 LEU 91 H 0.00 0.58 -0.14 -0.55 8.37 8.26 1xsxA1 LEU 91 HA 0.00 0.05 0.51 -0.75 4.35 4.16 1xsxA1 LEU 91 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 1xsxA1 LEU 91 HB3 0.00 0.00 -0.02 -0.04 1.64 1.59 1xsxA1 LEU 91 HG 0.00 -0.02 0.18 -0.04 1.64 1.76 1xsxA1 LEU 91 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1xsxA1 LEU 91 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1xsxA1 SER 92 H -0.00 0.16 -0.87 -0.55 8.46 7.20 1xsxA1 SER 92 HA -0.00 0.09 0.46 -0.75 4.49 4.29 1xsxA1 SER 92 HB2 -0.00 0.10 -0.54 -0.04 3.95 3.47 1xsxA1 SER 92 HB3 0.00 -0.26 -0.05 -0.04 3.93 3.57 1xsxA1 ILE 93 H 0.00 0.58 -1.08 -0.55 8.25 7.19 1xsxA1 ILE 93 HA 0.00 -0.03 0.33 -0.75 4.18 3.72 1xsxA1 ILE 93 HB 0.00 -0.00 0.41 -0.04 1.89 2.26 1xsxA1 ILE 93 HG12 0.00 -0.07 -0.19 -0.04 1.49 1.19 1xsxA1 ILE 93 HG13 0.00 0.17 -0.52 -0.04 1.21 0.82 1xsxA1 ILE 93 HG23 0.00 -0.02 -0.03 -0.04 0.93 0.84 1xsxA1 ILE 93 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1xsxA1 ARG 94 H 0.00 0.38 0.10 -0.55 8.46 8.39 1xsxA1 ARG 94 HA 0.00 0.12 0.58 -0.75 4.34 4.28 1xsxA1 ARG 94 HB2 0.00 -0.01 0.15 -0.04 1.90 2.00 1xsxA1 ARG 94 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1xsxA1 ARG 94 HG2 0.00 -0.05 -0.07 -0.04 1.67 1.51 1xsxA1 ARG 94 HG3 0.00 -0.12 -0.33 -0.04 1.67 1.18 1xsxA1 ARG 94 HD2 0.00 -0.01 0.01 -0.04 3.22 3.19 1xsxA1 ARG 94 HD3 0.00 0.33 -0.24 -0.04 3.22 3.27 1xsxA1 GLN 95 H 0.00 0.14 -0.13 -0.55 8.47 7.94 1xsxA1 GLN 95 HA -0.00 0.07 0.21 -0.75 4.36 3.89 1xsxA1 GLN 95 HB2 -0.00 -0.02 -0.34 -0.04 2.15 1.75 1xsxA1 GLN 95 HB3 -0.00 0.15 0.14 -0.04 2.02 2.27 1xsxA1 GLN 95 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.40 1xsxA1 GLN 95 HG3 -0.00 0.01 0.01 -0.04 2.39 2.37 1xsxA1 GLN 95 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 1xsxA1 GLN 95 HE22 -0.00 -0.02 0.01 -0.04 7.69 7.63