============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 24 0.900 -23.029 2.003 20.737 -99.200 -91.000 PHE 31 1.000 -26.993 20.303 24.533 -99.200 -91.000 HIS 32 0.900 -25.579 29.610 20.396 -99.200 -91.000 HIS 36 0.900 -19.456 18.401 30.381 -99.200 -91.000 PHE 38 1.000 -23.661 17.947 28.051 -99.200 -91.000 TYR 41 0.840 -22.883 5.554 21.896 -99.200 -91.000 HIS 44 0.900 -36.120 4.786 14.555 -99.200 -91.000 PHE 65 1.000 -27.544 22.283 29.204 -99.200 -91.000 HIS 71 0.900 -31.303 26.708 17.714 -99.200 -91.000 PHE 72 1.000 -28.693 18.922 19.557 -99.200 -91.000 PHE 77 1.000 -13.537 11.856 13.746 -99.200 -91.000 HIS 78 0.900 -19.013 4.322 9.540 -99.200 -91.000 TRP 85 1.040 -26.661 16.163 12.747 -99.200 -91.000 TRP6 85 1.020 -25.639 14.040 13.000 -99.200 -91.000 HIS 89 0.900 -33.843 19.362 13.863 -99.200 -91.000 HIS 99 0.900 -32.001 0.982 27.756 -99.200 -91.000 TYR 102 0.840 -32.372 13.024 24.545 -99.200 -91.000 TYR 112 0.840 -17.703 11.289 3.774 -99.200 -91.000 HIS 113 0.900 -12.720 18.255 6.528 -99.200 -91.000 PHE 119 1.000 -5.875 2.686 7.588 -99.200 -91.000 HIS 137 0.900 19.314 22.963 9.276 -99.200 -91.000 PHE 160 1.000 11.640 11.112 18.851 -99.200 -91.000 TYR 174 0.840 14.244 17.747 12.497 -99.200 -91.000 PHE 177 1.000 12.410 8.509 10.436 -99.200 -91.000 HIS 194 0.900 1.159 15.518 15.000 -99.200 -91.000 HIS 196 0.900 0.940 15.106 22.060 -99.200 -91.000 TYR 197 0.840 6.988 15.967 28.550 -99.200 -91.000 PHE 205 1.000 2.973 10.001 22.616 -99.200 -91.000 PHE 210 1.000 7.841 8.653 5.622 -99.200 -91.000 HIS 211 0.900 8.728 16.933 2.568 -99.200 -91.000 PHE 224 1.000 6.079 -1.909 8.995 -99.200 -91.000 TYR 226 0.840 -1.442 -5.503 1.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kyfA1 PRO 8 HA 0.05 -0.03 0.14 -0.51 4.44 4.09 3kyfA1 PRO 8 HB2 0.04 -0.25 0.15 -0.04 2.28 2.18 3kyfA1 PRO 8 HB3 0.04 0.00 0.02 -0.04 2.02 2.05 3kyfA1 PRO 8 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 3kyfA1 PRO 8 HG3 0.03 0.00 0.03 -0.04 2.03 2.05 3kyfA1 PRO 8 HD2 0.03 -0.02 0.01 -0.04 3.68 3.66 3kyfA1 PRO 8 HD3 0.03 -0.01 0.02 -0.04 3.65 3.64 3kyfA1 GLN 9 H 0.05 0.02 0.04 -0.55 8.47 8.04 3kyfA1 GLN 9 HA 0.06 -0.01 0.42 -0.75 4.36 4.07 3kyfA1 GLN 9 HB2 0.07 0.02 -0.38 -0.04 2.15 1.82 3kyfA1 GLN 9 HB3 0.11 0.07 0.09 -0.04 2.02 2.25 3kyfA1 GLN 9 HG2 0.05 -0.07 0.02 -0.04 2.40 2.35 3kyfA1 GLN 9 HG3 0.05 -0.03 -0.03 -0.04 2.39 2.35 3kyfA1 GLN 9 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.91 3kyfA1 GLN 9 HE22 0.09 0.01 -0.08 -0.04 7.69 7.67 3kyfA1 PRO 10 HA -0.13 0.07 0.38 -0.51 4.44 4.25 3kyfA1 PRO 10 HB2 -0.08 0.11 0.04 -0.04 2.28 2.32 3kyfA1 PRO 10 HB3 -0.04 -0.04 0.08 -0.04 2.02 1.97 3kyfA1 PRO 10 HG2 0.00 0.08 -0.02 -0.04 2.03 2.05 3kyfA1 PRO 10 HG3 -0.00 -0.00 0.04 -0.04 2.03 2.03 3kyfA1 PRO 10 HD2 0.04 0.07 0.18 -0.04 3.68 3.93 3kyfA1 PRO 10 HD3 0.03 0.05 0.15 -0.04 3.65 3.84 3kyfA1 PRO 11 HA 0.10 0.13 0.59 -0.51 4.44 4.75 3kyfA1 PRO 11 HB2 -0.03 -0.04 -0.13 -0.04 2.28 2.04 3kyfA1 PRO 11 HB3 -0.23 -0.05 -0.14 -0.04 2.02 1.55 3kyfA1 PRO 11 HG2 -0.16 0.01 -0.02 -0.04 2.03 1.82 3kyfA1 PRO 11 HG3 -0.29 0.01 -0.02 -0.04 2.03 1.70 3kyfA1 PRO 11 HD2 -0.31 0.04 0.17 -0.04 3.68 3.54 3kyfA1 PRO 11 HD3 -1.28 0.13 0.10 -0.04 3.65 2.56 3kyfA1 LYS 12 H 0.18 0.68 0.41 -0.55 8.42 9.13 3kyfA1 LYS 12 HA 0.03 0.07 0.55 -0.75 4.32 4.21 3kyfA1 LYS 12 HB2 0.07 -0.05 0.14 -0.04 1.87 1.99 3kyfA1 LYS 12 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 3kyfA1 LYS 12 HG2 0.03 0.01 0.06 -0.04 1.46 1.52 3kyfA1 LYS 12 HG3 0.17 0.09 0.14 -0.04 1.46 1.81 3kyfA1 LYS 12 HD2 -0.50 -0.03 -0.00 -0.04 1.69 1.12 3kyfA1 LYS 12 HD3 -0.17 -0.04 -0.01 -0.04 1.68 1.42 3kyfA1 LYS 12 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3kyfA1 LYS 12 HE3 0.04 0.03 -0.00 -0.04 2.99 3.02 3kyfA1 VAL 13 H 0.00 0.18 0.15 -0.55 8.24 8.02 3kyfA1 VAL 13 HA 0.02 0.21 0.87 -0.75 4.13 4.47 3kyfA1 VAL 13 HB -0.01 -0.05 0.17 -0.04 2.12 2.20 3kyfA1 VAL 13 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 3kyfA1 VAL 13 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 3kyfA1 LEU 14 H 0.02 0.83 0.28 -0.55 8.37 8.96 3kyfA1 LEU 14 HA -0.03 0.03 0.73 -0.75 4.35 4.33 3kyfA1 LEU 14 HB2 -0.00 0.03 0.12 -0.04 1.64 1.74 3kyfA1 LEU 14 HB3 -0.04 -0.14 -0.02 -0.04 1.64 1.41 3kyfA1 LEU 14 HG 0.04 0.13 -0.14 -0.04 1.64 1.62 3kyfA1 LEU 14 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3kyfA1 LEU 14 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.55 3kyfA1 SER 15 H -0.03 0.08 0.20 -0.55 8.46 8.16 3kyfA1 SER 15 HA -0.03 0.41 1.16 -0.75 4.49 5.27 3kyfA1 SER 15 HB2 -0.02 0.03 0.19 -0.04 3.95 4.11 3kyfA1 SER 15 HB3 -0.02 0.02 -0.12 -0.04 3.93 3.77 3kyfA1 THR 16 H -0.04 -0.01 0.10 -0.55 8.28 7.78 3kyfA1 THR 16 HA -0.04 0.40 1.08 -0.75 4.39 5.08 3kyfA1 THR 16 HB -0.04 0.03 0.12 -0.04 4.32 4.39 3kyfA1 THR 16 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.14 3kyfA1 PRO 17 HA -0.08 0.13 0.38 -0.51 4.44 4.36 3kyfA1 PRO 17 HB2 -0.05 -0.03 0.07 -0.04 2.28 2.24 3kyfA1 PRO 17 HB3 -0.06 0.08 0.08 -0.04 2.02 2.07 3kyfA1 PRO 17 HG2 -0.04 0.07 0.10 -0.04 2.03 2.12 3kyfA1 PRO 17 HG3 -0.05 0.13 0.07 -0.04 2.03 2.14 3kyfA1 PRO 17 HD2 -0.04 0.06 0.25 -0.04 3.68 3.91 3kyfA1 PRO 17 HD3 -0.04 0.33 0.26 -0.04 3.65 4.16 3kyfA1 LEU 18 H -0.04 0.13 -0.24 -0.55 8.37 7.67 3kyfA1 LEU 18 HA -0.05 0.08 0.36 -0.75 4.35 3.99 3kyfA1 LEU 18 HB2 -0.04 0.04 0.08 -0.04 1.64 1.68 3kyfA1 LEU 18 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.55 3kyfA1 LEU 18 HG -0.03 0.02 -0.21 -0.04 1.64 1.38 3kyfA1 LEU 18 HD13 -0.03 0.01 0.01 -0.04 0.93 0.87 3kyfA1 LEU 18 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 3kyfA1 GLU 19 H -0.05 0.08 -0.14 -0.55 8.60 7.95 3kyfA1 GLU 19 HA -0.05 0.09 0.42 -0.75 4.29 4.00 3kyfA1 GLU 19 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 3kyfA1 GLU 19 HB3 -0.06 0.05 -0.05 -0.04 1.99 1.90 3kyfA1 GLU 19 HG2 -0.06 0.07 0.02 -0.04 2.34 2.33 3kyfA1 GLU 19 HG3 -0.05 -0.05 0.04 -0.04 2.34 2.24 3kyfA1 ILE 20 H -0.07 0.63 -0.09 -0.55 8.25 8.17 3kyfA1 ILE 20 HA -0.09 0.03 0.30 -0.75 4.18 3.66 3kyfA1 ILE 20 HB -0.11 -0.00 -0.02 -0.04 1.89 1.73 3kyfA1 ILE 20 HG12 -0.09 -0.04 -0.22 -0.04 1.49 1.10 3kyfA1 ILE 20 HG13 -0.07 -0.14 -0.23 -0.04 1.21 0.74 3kyfA1 ILE 20 HG23 -0.23 0.05 -0.24 -0.04 0.93 0.47 3kyfA1 ILE 20 HD13 -0.08 0.12 -0.48 -0.04 0.88 0.40 3kyfA1 ALA 21 H -0.09 0.72 -0.14 -0.55 8.40 8.34 3kyfA1 ALA 21 HA -0.13 0.01 0.34 -0.75 4.34 3.80 3kyfA1 ALA 21 HB3 -0.08 0.00 0.05 -0.04 1.41 1.34 3kyfA1 ALA 22 H -0.06 0.43 -0.30 -0.55 8.40 7.92 3kyfA1 ALA 22 HA -0.05 0.01 0.44 -0.75 4.34 3.99 3kyfA1 ALA 22 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 3kyfA1 ASN 23 H -0.04 0.56 -0.14 -0.55 8.53 8.36 3kyfA1 ASN 23 HA -0.00 0.06 0.52 -0.75 4.76 4.58 3kyfA1 ASN 23 HB2 0.00 0.12 0.10 -0.04 2.88 3.06 3kyfA1 ASN 23 HB3 0.08 -0.02 -0.04 -0.04 2.79 2.76 3kyfA1 ASN 23 HD21 0.28 -0.01 -0.06 -0.04 7.03 7.20 3kyfA1 ASN 23 HD22 0.23 -0.00 -0.02 -0.04 7.74 7.91 3kyfA1 LEU 24 H -0.10 0.52 -0.13 -0.55 8.37 8.11 3kyfA1 LEU 24 HA -0.05 0.04 0.37 -0.75 4.35 3.95 3kyfA1 LEU 24 HB2 -0.15 0.06 0.09 -0.04 1.64 1.60 3kyfA1 LEU 24 HB3 -0.13 -0.06 -0.04 -0.04 1.64 1.37 3kyfA1 LEU 24 HG -0.32 0.21 -0.00 -0.04 1.64 1.48 3kyfA1 LEU 24 HD13 -0.37 -0.02 -0.14 -0.04 0.93 0.35 3kyfA1 LEU 24 HD23 -0.82 -0.01 -0.10 -0.04 0.89 -0.08 3kyfA1 ARG 25 H -0.07 0.52 -0.29 -0.55 8.46 8.06 3kyfA1 ARG 25 HA -0.04 0.00 0.41 -0.75 4.34 3.96 3kyfA1 ARG 25 HB2 -0.05 0.14 0.14 -0.04 1.90 2.08 3kyfA1 ARG 25 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 3kyfA1 ARG 25 HG2 -0.07 -0.07 0.03 -0.04 1.67 1.52 3kyfA1 ARG 25 HG3 -0.07 0.29 0.06 -0.04 1.67 1.91 3kyfA1 ARG 25 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.09 3kyfA1 ARG 25 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.13 3kyfA1 GLN 26 H -0.10 0.36 -0.34 -0.55 8.47 7.84 3kyfA1 GLN 26 HA -0.15 0.02 0.42 -0.75 4.36 3.89 3kyfA1 GLN 26 HB2 -0.34 0.18 0.16 -0.04 2.15 2.10 3kyfA1 GLN 26 HB3 -1.23 -0.05 -0.00 -0.04 2.02 0.70 3kyfA1 GLN 26 HG2 -0.08 -0.06 0.02 -0.04 2.40 2.24 3kyfA1 GLN 26 HG3 -0.08 0.32 0.14 -0.04 2.39 2.72 3kyfA1 GLN 26 HE21 0.18 -0.01 -0.03 -0.04 6.97 7.06 3kyfA1 GLN 26 HE22 0.11 -0.01 -0.02 -0.04 7.69 7.73 3kyfA1 LEU 27 H -0.08 0.42 -0.20 -0.55 8.37 7.97 3kyfA1 LEU 27 HA 0.06 0.03 0.37 -0.75 4.35 4.06 3kyfA1 LEU 27 HB2 0.10 0.10 0.09 -0.04 1.64 1.89 3kyfA1 LEU 27 HB3 0.14 0.00 -0.01 -0.04 1.64 1.73 3kyfA1 LEU 27 HG 0.06 0.11 -0.03 -0.04 1.64 1.75 3kyfA1 LEU 27 HD13 0.31 -0.02 -0.13 -0.04 0.93 1.05 3kyfA1 LEU 27 HD23 0.14 0.01 -0.23 -0.04 0.89 0.77 3kyfA1 GLN 28 H 0.02 0.34 -0.38 -0.55 8.47 7.90 3kyfA1 GLN 28 HA 0.11 0.16 0.50 -0.75 4.36 4.39 3kyfA1 GLN 28 HB2 0.05 -0.08 -0.05 -0.04 2.15 2.03 3kyfA1 GLN 28 HB3 0.01 0.10 0.20 -0.04 2.02 2.29 3kyfA1 GLN 28 HG2 0.03 0.02 -0.30 -0.04 2.40 2.12 3kyfA1 GLN 28 HG3 0.07 0.11 -0.15 -0.04 2.39 2.38 3kyfA1 GLN 28 HE21 0.02 -0.18 -0.21 -0.04 6.97 6.55 3kyfA1 GLN 28 HE22 0.06 0.19 -0.44 -0.04 7.69 7.46 3kyfA1 GLU 29 H 0.01 0.76 0.10 -0.55 8.60 8.92 3kyfA1 GLU 29 HA 0.03 0.02 0.39 -0.75 4.29 3.98 3kyfA1 GLU 29 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 3kyfA1 GLU 29 HB3 0.02 -0.05 0.07 -0.04 1.99 2.00 3kyfA1 GLU 29 HG2 0.00 -0.05 0.04 -0.04 2.34 2.29 3kyfA1 GLU 29 HG3 0.00 0.03 0.12 -0.04 2.34 2.45 3kyfA1 SER 30 H 0.08 0.35 -0.47 -0.55 8.46 7.87 3kyfA1 SER 30 HA 0.11 0.11 0.73 -0.75 4.49 4.69 3kyfA1 SER 30 HB2 0.22 0.04 0.07 -0.04 3.95 4.25 3kyfA1 SER 30 HB3 0.19 -0.07 0.12 -0.04 3.93 4.13 3kyfA1 HIS 31 H 0.16 0.44 -0.30 -0.55 8.41 8.16 3kyfA1 HIS 31 HA 0.09 0.03 0.38 -0.75 4.63 4.37 3kyfA1 HIS 31 HB2 -0.04 -0.00 -0.15 -0.04 3.26 3.03 3kyfA1 HIS 31 HB3 0.01 0.10 0.08 -0.04 3.20 3.35 3kyfA1 HIS 31 HD2 -0.11 -0.02 0.07 -0.04 6.97 6.87 3kyfA1 HIS 31 HE1 -0.88 -0.05 -0.04 -0.04 7.75 6.74 3kyfA1 ASP 32 H 0.17 0.42 -0.04 -0.55 8.40 8.40 3kyfA1 ASP 32 HA 0.15 0.10 0.58 -0.75 4.63 4.70 3kyfA1 ASP 32 HB2 0.16 -0.15 0.16 -0.04 2.71 2.84 3kyfA1 ASP 32 HB3 0.15 0.09 0.11 -0.04 2.70 3.01 3kyfA1 PRO 33 HA -0.58 0.16 0.65 -0.51 4.44 4.16 3kyfA1 PRO 33 HB2 -0.14 0.01 0.05 -0.04 2.28 2.16 3kyfA1 PRO 33 HB3 -0.12 0.02 0.17 -0.04 2.02 2.06 3kyfA1 PRO 33 HG2 0.02 -0.06 0.18 -0.04 2.03 2.12 3kyfA1 PRO 33 HG3 0.03 -0.00 0.14 -0.04 2.03 2.15 3kyfA1 PRO 33 HD2 0.09 0.02 0.34 -0.04 3.68 4.09 3kyfA1 PRO 33 HD3 0.14 0.27 0.33 -0.04 3.65 4.36 3kyfA1 LEU 34 H -0.37 0.49 0.37 -0.55 8.37 8.32 3kyfA1 LEU 34 HA -0.09 0.27 0.98 -0.75 4.35 4.76 3kyfA1 LEU 34 HB2 -0.12 -0.15 -0.18 -0.04 1.64 1.15 3kyfA1 LEU 34 HB3 -0.14 -0.02 -0.11 -0.04 1.64 1.33 3kyfA1 LEU 34 HG -0.05 0.11 -0.18 -0.04 1.64 1.48 3kyfA1 LEU 34 HD13 0.13 -0.04 -0.33 -0.04 0.93 0.64 3kyfA1 LEU 34 HD23 0.06 0.01 -0.28 -0.04 0.89 0.64 3kyfA1 ILE 35 H -0.13 0.71 0.41 -0.55 8.25 8.69 3kyfA1 ILE 35 HA -0.09 0.36 1.12 -0.75 4.18 4.81 3kyfA1 ILE 35 HB -0.08 -0.05 0.16 -0.04 1.89 1.88 3kyfA1 ILE 35 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.30 3kyfA1 ILE 35 HG13 -0.08 0.06 -0.04 -0.04 1.21 1.11 3kyfA1 ILE 35 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.62 3kyfA1 ILE 35 HD13 -0.04 -0.05 -0.42 -0.04 0.88 0.34 3kyfA1 ILE 36 H -0.05 0.76 0.27 -0.55 8.25 8.68 3kyfA1 ILE 36 HA -0.18 0.31 1.04 -0.75 4.18 4.59 3kyfA1 ILE 36 HB -0.11 -0.07 0.00 -0.04 1.89 1.68 3kyfA1 ILE 36 HG12 -0.17 0.05 -0.16 -0.04 1.49 1.17 3kyfA1 ILE 36 HG13 -0.12 -0.04 -0.36 -0.04 1.21 0.65 3kyfA1 ILE 36 HG23 -0.87 -0.01 -0.24 -0.04 0.93 -0.22 3kyfA1 ILE 36 HD13 -0.24 -0.01 -0.21 -0.04 0.88 0.39 3kyfA1 THR 37 H -0.15 0.62 0.29 -0.55 8.28 8.49 3kyfA1 THR 37 HA 0.00 0.26 1.05 -0.75 4.39 4.95 3kyfA1 THR 37 HB -0.05 -0.11 0.14 -0.04 4.32 4.25 3kyfA1 THR 37 HG23 0.01 0.05 -0.10 -0.04 1.22 1.14 3kyfA1 PHE 38 H 0.16 0.24 0.11 -0.55 8.34 8.29 3kyfA1 PHE 38 HA 0.14 0.14 0.72 -0.75 4.62 4.87 3kyfA1 PHE 38 HB2 -0.17 -0.02 0.05 -0.04 3.15 2.96 3kyfA1 PHE 38 HB3 -0.16 0.08 -0.04 -0.04 3.06 2.91 3kyfA1 PHE 38 HD2 0.08 0.11 -0.16 -0.04 7.28 7.27 3kyfA1 PHE 38 HE2 -0.60 0.01 -0.17 -0.04 7.38 6.58 3kyfA1 PHE 38 HZ -0.49 -0.03 -0.16 -0.04 7.32 6.60 3kyfA1 HIS 39 H 0.31 0.76 0.30 -0.55 8.41 9.24 3kyfA1 HIS 39 HA 0.04 -0.05 0.37 -0.75 4.63 4.24 3kyfA1 HIS 39 HB2 0.08 0.02 0.08 -0.04 3.26 3.40 3kyfA1 HIS 39 HB3 0.04 -0.01 0.16 -0.04 3.20 3.34 3kyfA1 HIS 39 HD2 0.01 -0.11 0.05 -0.04 6.97 6.87 3kyfA1 HIS 39 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 3kyfA1 ASP 40 H 0.15 0.09 0.17 -0.55 8.40 8.25 3kyfA1 ASP 40 HA -0.05 -0.03 0.31 -0.75 4.63 4.11 3kyfA1 ASP 40 HB2 -0.61 -0.07 -0.18 -0.04 2.71 1.81 3kyfA1 ASP 40 HB3 -0.32 0.21 0.02 -0.04 2.70 2.57 3kyfA1 ARG 41 H 0.02 0.42 -0.16 -0.55 8.46 8.19 3kyfA1 ARG 41 HA -0.03 0.03 0.69 -0.75 4.34 4.28 3kyfA1 ARG 41 HB2 0.01 0.04 -0.05 -0.04 1.90 1.86 3kyfA1 ARG 41 HB3 -0.05 -0.09 -0.03 -0.04 1.80 1.59 3kyfA1 ARG 41 HG2 -0.20 0.02 0.00 -0.04 1.67 1.45 3kyfA1 ARG 41 HG3 -0.21 0.21 -0.53 -0.04 1.67 1.10 3kyfA1 ARG 41 HD2 -1.06 -0.05 -0.09 -0.04 3.22 1.98 3kyfA1 ARG 41 HD3 -1.15 -0.07 -0.04 -0.04 3.22 1.91 3kyfA1 SER 42 H 0.02 0.11 0.06 -0.55 8.46 8.11 3kyfA1 SER 42 HA 0.01 0.06 0.34 -0.75 4.49 4.15 3kyfA1 SER 42 HB2 0.04 -0.07 0.13 -0.04 3.95 4.01 3kyfA1 SER 42 HB3 0.01 0.02 0.00 -0.04 3.93 3.92 3kyfA1 HIS 43 H 0.14 -0.02 -0.06 -0.55 8.41 7.92 3kyfA1 HIS 43 HA -0.12 -0.01 0.37 -0.75 4.63 4.12 3kyfA1 HIS 43 HB2 -0.06 -0.06 0.10 -0.04 3.26 3.20 3kyfA1 HIS 43 HB3 -0.14 -0.01 -0.01 -0.04 3.20 3.00 3kyfA1 HIS 43 HD2 -2.09 -0.04 -0.36 -0.04 6.97 4.43 3kyfA1 HIS 43 HE1 -0.13 -0.03 0.05 -0.04 7.75 7.60 3kyfA1 ARG 44 H -0.65 0.07 0.23 -0.55 8.46 7.56 3kyfA1 ARG 44 HA -0.07 0.32 1.12 -0.75 4.34 4.95 3kyfA1 ARG 44 HB2 -0.13 0.04 0.04 -0.04 1.90 1.81 3kyfA1 ARG 44 HB3 -0.13 0.03 0.06 -0.04 1.80 1.72 3kyfA1 ARG 44 HG2 -0.37 -0.07 0.20 -0.04 1.67 1.39 3kyfA1 ARG 44 HG3 -0.17 0.00 0.01 -0.04 1.67 1.47 3kyfA1 ARG 44 HD2 -0.20 -0.02 0.08 -0.04 3.22 3.04 3kyfA1 ARG 44 HD3 -0.15 -0.04 0.03 -0.04 3.22 3.02 3kyfA1 PHE 45 H 0.22 0.59 0.39 -0.55 8.34 8.98 3kyfA1 PHE 45 HA 0.07 0.28 1.03 -0.75 4.62 5.24 3kyfA1 PHE 45 HB2 0.04 -0.03 0.06 -0.04 3.15 3.18 3kyfA1 PHE 45 HB3 0.11 -0.08 0.04 -0.04 3.06 3.09 3kyfA1 PHE 45 HD2 0.20 0.11 -0.09 -0.04 7.28 7.46 3kyfA1 PHE 45 HE2 0.27 -0.02 -0.07 -0.04 7.38 7.51 3kyfA1 PHE 45 HZ 0.41 -0.04 -0.09 -0.04 7.32 7.56 3kyfA1 GLN 46 H 0.15 0.57 0.44 -0.55 8.47 9.09 3kyfA1 GLN 46 HA -0.07 0.42 1.25 -0.75 4.36 5.21 3kyfA1 GLN 46 HB2 -0.06 -0.02 0.09 -0.04 2.15 2.12 3kyfA1 GLN 46 HB3 0.00 -0.05 0.19 -0.04 2.02 2.12 3kyfA1 GLN 46 HG2 -0.27 0.01 -0.22 -0.04 2.40 1.87 3kyfA1 GLN 46 HG3 -0.31 0.08 0.24 -0.04 2.39 2.36 3kyfA1 GLN 46 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 3kyfA1 GLN 46 HE22 -0.08 0.02 0.03 -0.04 7.69 7.62 3kyfA1 SER 47 H -0.23 0.42 0.32 -0.55 8.46 8.43 3kyfA1 SER 47 HA -0.00 0.22 0.48 -0.75 4.49 4.44 3kyfA1 SER 47 HB2 0.04 0.02 -0.35 -0.04 3.95 3.63 3kyfA1 SER 47 HB3 -0.02 -0.06 -0.17 -0.04 3.93 3.64 3kyfA1 TYR 48 H 0.14 0.19 0.24 -0.55 8.29 8.31 3kyfA1 TYR 48 HA 0.01 0.24 0.62 -0.75 4.56 4.68 3kyfA1 TYR 48 HB2 0.05 -0.11 -0.09 -0.04 3.06 2.87 3kyfA1 TYR 48 HB3 0.00 0.15 -0.02 -0.04 2.98 3.07 3kyfA1 TYR 48 HD2 -0.18 -0.00 -0.32 -0.04 7.15 6.61 3kyfA1 TYR 48 HE2 -0.20 0.08 -0.10 -0.04 6.85 6.59 3kyfA1 VAL 49 H 0.21 0.28 0.06 -0.55 8.24 8.24 3kyfA1 VAL 49 HA 0.20 0.12 0.70 -0.75 4.13 4.40 3kyfA1 VAL 49 HB 0.14 0.01 0.00 -0.04 2.12 2.23 3kyfA1 VAL 49 HG13 0.08 0.02 -0.16 -0.04 0.97 0.86 3kyfA1 VAL 49 HG23 0.26 0.01 -0.06 -0.04 0.95 1.12 3kyfA1 VAL 50 H 0.14 0.60 0.31 -0.55 8.24 8.75 3kyfA1 VAL 50 HA 0.11 0.28 1.01 -0.75 4.13 4.77 3kyfA1 VAL 50 HB 0.06 -0.01 0.01 -0.04 2.12 2.15 3kyfA1 VAL 50 HG13 0.11 0.01 -0.27 -0.04 0.97 0.78 3kyfA1 VAL 50 HG23 0.08 0.02 -0.39 -0.04 0.95 0.62 3kyfA1 HIS 51 H 0.13 0.23 0.12 -0.55 8.41 8.34 3kyfA1 HIS 51 HA 0.01 0.11 0.53 -0.75 4.63 4.53 3kyfA1 HIS 51 HB2 0.02 0.16 -0.33 -0.04 3.26 3.07 3kyfA1 HIS 51 HB3 0.03 -0.10 -0.07 -0.04 3.20 3.01 3kyfA1 HIS 51 HD2 0.01 -0.03 -0.36 -0.04 6.97 6.55 3kyfA1 HIS 51 HE1 -0.00 -0.01 -0.08 -0.04 7.75 7.62 3kyfA1 VAL 52 H -0.33 0.28 0.06 -0.55 8.24 7.70 3kyfA1 VAL 52 HA -0.15 0.25 0.92 -0.75 4.13 4.39 3kyfA1 VAL 52 HB -0.12 -0.01 0.07 -0.04 2.12 2.02 3kyfA1 VAL 52 HG13 -0.12 0.01 -0.06 -0.04 0.97 0.77 3kyfA1 VAL 52 HG23 -0.05 0.01 -0.39 -0.04 0.95 0.48 3kyfA1 ASP 53 H -0.15 0.73 0.10 -0.55 8.40 8.52 3kyfA1 ASP 53 HA -0.13 0.13 0.81 -0.75 4.63 4.68 3kyfA1 ASP 53 HB2 -0.22 0.09 -0.16 -0.04 2.71 2.39 3kyfA1 ASP 53 HB3 -0.04 0.05 0.09 -0.04 2.70 2.77 3kyfA1 ARG 54 H -0.08 0.24 0.04 -0.55 8.46 8.10 3kyfA1 ARG 54 HA -0.07 0.10 0.41 -0.75 4.34 4.03 3kyfA1 ARG 54 HB2 -0.07 0.04 0.07 -0.04 1.90 1.90 3kyfA1 ARG 54 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.75 3kyfA1 ARG 54 HG2 -0.05 0.04 -0.18 -0.04 1.67 1.44 3kyfA1 ARG 54 HG3 -0.06 0.02 -0.04 -0.04 1.67 1.55 3kyfA1 ARG 54 HD2 -0.05 -0.11 -0.29 -0.04 3.22 2.73 3kyfA1 ARG 54 HD3 -0.05 0.07 -0.14 -0.04 3.22 3.05 3kyfA1 GLU 55 H -0.04 0.08 -0.10 -0.55 8.60 7.99 3kyfA1 GLU 55 HA -0.03 0.11 0.42 -0.75 4.29 4.04 3kyfA1 GLU 55 HB2 -0.02 -0.06 0.06 -0.04 2.09 2.04 3kyfA1 GLU 55 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.96 3kyfA1 GLU 55 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 3kyfA1 GLU 55 HG3 -0.02 -0.06 0.04 -0.04 2.34 2.26 3kyfA1 SER 56 H -0.02 0.03 -0.30 -0.55 8.46 7.62 3kyfA1 SER 56 HA -0.01 0.17 0.57 -0.75 4.49 4.47 3kyfA1 SER 56 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.91 3kyfA1 SER 56 HB3 0.02 0.05 0.05 -0.04 3.93 4.01 3kyfA1 ASN 57 H -0.04 0.19 -0.67 -0.55 8.53 7.47 3kyfA1 ASN 57 HA -0.06 -0.03 0.31 -0.75 4.76 4.23 3kyfA1 ASN 57 HB2 -0.04 0.05 -0.05 -0.04 2.88 2.79 3kyfA1 ASN 57 HB3 -0.04 0.13 0.04 -0.04 2.79 2.87 3kyfA1 ASN 57 HD21 -0.09 0.03 0.08 -0.04 7.03 7.01 3kyfA1 ASN 57 HD22 -0.06 0.05 0.10 -0.04 7.74 7.78 3kyfA1 THR 58 H -0.03 0.44 -0.13 -0.55 8.28 8.01 3kyfA1 THR 58 HA -0.00 0.41 1.01 -0.75 4.39 5.05 3kyfA1 THR 58 HB 0.08 -0.15 -0.08 -0.04 4.32 4.13 3kyfA1 THR 58 HG23 0.12 -0.00 -0.25 -0.04 1.22 1.04 3kyfA1 LEU 59 H 0.04 0.87 0.26 -0.55 8.37 8.99 3kyfA1 LEU 59 HA 0.02 0.20 0.89 -0.75 4.35 4.70 3kyfA1 LEU 59 HB2 -0.08 -0.08 -0.14 -0.04 1.64 1.29 3kyfA1 LEU 59 HB3 0.02 0.14 -0.17 -0.04 1.64 1.59 3kyfA1 LEU 59 HG 0.17 -0.01 -0.40 -0.04 1.64 1.35 3kyfA1 LEU 59 HD13 0.03 -0.01 0.03 -0.04 0.93 0.94 3kyfA1 LEU 59 HD23 -0.09 -0.00 -0.13 -0.04 0.89 0.63 3kyfA1 ALA 60 H 0.14 0.55 0.29 -0.55 8.40 8.83 3kyfA1 ALA 60 HA 0.16 0.39 1.14 -0.75 4.34 5.28 3kyfA1 ALA 60 HB3 0.13 -0.03 -0.16 -0.04 1.41 1.31 3kyfA1 LEU 61 H 0.20 0.81 0.36 -0.55 8.37 9.19 3kyfA1 LEU 61 HA 0.19 0.19 1.06 -0.75 4.35 5.03 3kyfA1 LEU 61 HB2 0.34 -0.01 0.07 -0.04 1.64 2.00 3kyfA1 LEU 61 HB3 0.22 0.04 -0.00 -0.04 1.64 1.86 3kyfA1 LEU 61 HG 0.36 0.01 -0.19 -0.04 1.64 1.78 3kyfA1 LEU 61 HD13 0.34 -0.00 -0.16 -0.04 0.93 1.07 3kyfA1 LEU 61 HD23 0.36 0.00 -0.20 -0.04 0.89 1.01 3kyfA1 ASP 62 H 0.15 0.64 0.34 -0.55 8.40 8.98 3kyfA1 ASP 62 HA 0.00 0.07 0.49 -0.75 4.63 4.45 3kyfA1 ASP 62 HB2 0.20 0.04 0.03 -0.04 2.71 2.95 3kyfA1 ASP 62 HB3 0.24 -0.18 0.11 -0.04 2.70 2.84 3kyfA1 GLU 63 H -0.03 0.24 0.24 -0.55 8.60 8.51 3kyfA1 GLU 63 HA -0.13 -0.08 0.35 -0.75 4.29 3.67 3kyfA1 GLU 63 HB2 -0.03 0.17 0.23 -0.04 2.09 2.42 3kyfA1 GLU 63 HB3 0.08 -0.03 0.16 -0.04 1.99 2.15 3kyfA1 GLU 63 HG2 0.11 0.21 -0.11 -0.04 2.34 2.50 3kyfA1 GLU 63 HG3 0.08 -0.07 0.06 -0.04 2.34 2.37 3kyfA1 MET 64 H 0.42 -0.02 0.11 -0.55 8.47 8.43 3kyfA1 MET 64 HA 0.18 0.23 0.36 -0.75 4.52 4.54 3kyfA1 MET 64 HB2 0.10 -0.11 -0.03 -0.04 2.15 2.06 3kyfA1 MET 64 HB3 0.12 0.03 -0.08 -0.04 2.03 2.06 3kyfA1 MET 64 HG2 0.10 0.00 -0.05 -0.04 2.63 2.64 3kyfA1 MET 64 HG3 -0.15 -0.10 -0.43 -0.04 2.56 1.85 3kyfA1 MET 64 HE3 0.14 0.01 -0.17 -0.04 2.10 2.03 3kyfA1 ILE 65 H 0.23 0.24 0.18 -0.55 8.25 8.35 3kyfA1 ILE 65 HA 0.16 -0.09 0.60 -0.75 4.18 4.10 3kyfA1 ILE 65 HB 0.11 0.03 0.18 -0.04 1.89 2.18 3kyfA1 ILE 65 HG12 0.12 -0.06 -0.01 -0.04 1.49 1.51 3kyfA1 ILE 65 HG13 0.14 0.26 -0.53 -0.04 1.21 1.04 3kyfA1 ILE 65 HG23 0.10 -0.02 -0.05 -0.04 0.93 0.91 3kyfA1 ILE 65 HD13 0.15 -0.02 -0.06 -0.04 0.88 0.91 3kyfA1 PRO 66 HA 0.13 0.11 0.41 -0.51 4.44 4.58 3kyfA1 PRO 66 HB2 0.10 -0.10 0.03 -0.04 2.28 2.27 3kyfA1 PRO 66 HB3 0.09 0.11 0.14 -0.04 2.02 2.32 3kyfA1 PRO 66 HG2 0.39 -0.09 0.05 -0.04 2.03 2.33 3kyfA1 PRO 66 HG3 -0.01 0.09 0.09 -0.04 2.03 2.15 3kyfA1 PRO 66 HD2 0.21 0.18 0.42 -0.04 3.68 4.45 3kyfA1 PRO 66 HD3 0.18 0.15 0.28 -0.04 3.65 4.22 3kyfA1 ARG 67 H 0.09 0.19 0.13 -0.55 8.46 8.31 3kyfA1 ARG 67 HA 0.08 0.24 0.27 -0.75 4.34 4.18 3kyfA1 ARG 67 HB2 0.05 0.02 0.17 -0.04 1.90 2.10 3kyfA1 ARG 67 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.78 3kyfA1 ARG 67 HG2 0.03 -0.04 0.06 -0.04 1.67 1.67 3kyfA1 ARG 67 HG3 0.06 0.10 0.08 -0.04 1.67 1.87 3kyfA1 ARG 67 HD2 0.03 0.01 0.04 -0.04 3.22 3.27 3kyfA1 ARG 67 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 3kyfA1 ASP 68 H 0.05 0.07 -0.38 -0.55 8.40 7.59 3kyfA1 ASP 68 HA -0.10 0.10 0.36 -0.75 4.63 4.24 3kyfA1 ASP 68 HB2 -0.10 0.04 0.04 -0.04 2.71 2.65 3kyfA1 ASP 68 HB3 -0.03 0.01 0.06 -0.04 2.70 2.70 3kyfA1 GLY 69 H 0.04 0.51 -0.37 -0.55 8.43 8.06 3kyfA1 GLY 69 HA2 -0.68 0.04 0.33 -0.51 4.01 3.19 3kyfA1 GLY 69 HA3 -0.73 0.12 0.22 -0.51 4.01 3.11 3kyfA1 GLU 70 H -0.17 0.50 -0.42 -0.55 8.60 7.97 3kyfA1 GLU 70 HA -0.32 0.02 0.33 -0.75 4.29 3.57 3kyfA1 GLU 70 HB2 0.04 0.02 0.13 -0.04 2.09 2.24 3kyfA1 GLU 70 HB3 -0.08 0.08 0.04 -0.04 1.99 1.98 3kyfA1 GLU 70 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 3kyfA1 GLU 70 HG3 -0.05 -0.03 0.06 -0.04 2.34 2.28 3kyfA1 LYS 71 H -0.47 0.52 -0.48 -0.55 8.42 7.44 3kyfA1 LYS 71 HA -0.26 0.05 0.40 -0.75 4.32 3.75 3kyfA1 LYS 71 HB2 -0.36 0.01 0.12 -0.04 1.87 1.60 3kyfA1 LYS 71 HB3 -0.91 0.07 0.10 -0.04 1.79 1.01 3kyfA1 LYS 71 HG2 -0.36 -0.00 -0.20 -0.04 1.46 0.86 3kyfA1 LYS 71 HG3 -0.22 -0.02 0.05 -0.04 1.46 1.23 3kyfA1 LYS 71 HD2 -0.19 -0.01 0.01 -0.04 1.69 1.45 3kyfA1 LYS 71 HD3 -0.32 0.01 -0.02 -0.04 1.68 1.31 3kyfA1 LYS 71 HE2 -0.08 -0.01 -0.01 -0.04 2.99 2.85 3kyfA1 LYS 71 HE3 -0.07 0.01 -0.04 -0.04 2.99 2.85 3kyfA1 PHE 72 H -0.96 0.45 -0.13 -0.55 8.34 7.15 3kyfA1 PHE 72 HA -0.33 0.07 0.45 -0.75 4.62 4.06 3kyfA1 PHE 72 HB2 -1.91 0.11 0.04 -0.04 3.15 1.35 3kyfA1 PHE 72 HB3 -1.01 0.00 0.02 -0.04 3.06 2.04 3kyfA1 PHE 72 HD2 -0.80 0.03 -0.01 -0.04 7.28 6.45 3kyfA1 PHE 72 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.26 3kyfA1 PHE 72 HZ -0.03 -0.03 -0.04 -0.04 7.32 7.18 3kyfA1 ILE 73 H -0.33 0.24 -0.30 -0.55 8.25 7.31 3kyfA1 ILE 73 HA 0.02 0.14 0.49 -0.75 4.18 4.08 3kyfA1 ILE 73 HB -0.44 0.08 0.09 -0.04 1.89 1.58 3kyfA1 ILE 73 HG12 -0.17 0.06 -0.07 -0.04 1.49 1.28 3kyfA1 ILE 73 HG13 -0.14 -0.02 -0.10 -0.04 1.21 0.91 3kyfA1 ILE 73 HG23 -0.25 0.00 -0.15 -0.04 0.93 0.49 3kyfA1 ILE 73 HD13 -0.91 -0.02 -0.11 -0.04 0.88 -0.20 3kyfA1 GLU 74 H -0.16 0.38 -0.20 -0.55 8.60 8.07 3kyfA1 GLU 74 HA -0.02 0.05 0.44 -0.75 4.29 4.00 3kyfA1 GLU 74 HB2 -0.11 0.16 0.21 -0.04 2.09 2.31 3kyfA1 GLU 74 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 3kyfA1 GLU 74 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.27 3kyfA1 GLU 74 HG3 -0.10 0.18 0.07 -0.04 2.34 2.45 3kyfA1 ASN 75 H -0.07 0.43 -0.13 -0.55 8.53 8.21 3kyfA1 ASN 75 HA -0.00 0.00 0.34 -0.75 4.76 4.34 3kyfA1 ASN 75 HB2 0.03 0.05 0.07 -0.04 2.88 2.99 3kyfA1 ASN 75 HB3 0.02 -0.04 0.05 -0.04 2.79 2.79 3kyfA1 ASN 75 HD21 -0.04 -0.07 -0.02 -0.04 7.03 6.87 3kyfA1 ASN 75 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 3kyfA1 GLY 76 H 0.03 0.14 -1.09 -0.55 8.43 6.97 3kyfA1 GLY 76 HA2 0.12 0.05 0.27 -0.51 4.01 3.93 3kyfA1 GLY 76 HA3 0.09 -0.01 0.40 -0.51 4.01 3.98 3kyfA1 GLU 77 H 0.13 0.52 -0.01 -0.55 8.60 8.68 3kyfA1 GLU 77 HA 0.13 0.07 0.56 -0.75 4.29 4.29 3kyfA1 GLU 77 HB2 0.10 -0.01 0.03 -0.04 2.09 2.17 3kyfA1 GLU 77 HB3 0.16 0.01 0.01 -0.04 1.99 2.14 3kyfA1 GLU 77 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 3kyfA1 GLU 77 HG3 0.05 -0.01 -0.11 -0.04 2.34 2.22 3kyfA1 HIS 78 H 0.20 0.06 0.19 -0.55 8.41 8.31 3kyfA1 HIS 78 HA 0.00 0.26 0.62 -0.75 4.63 4.76 3kyfA1 HIS 78 HB2 0.06 -0.10 0.16 -0.04 3.26 3.34 3kyfA1 HIS 78 HB3 -0.07 0.00 0.09 -0.04 3.20 3.17 3kyfA1 HIS 78 HD2 0.04 0.12 -0.19 -0.04 6.97 6.89 3kyfA1 HIS 78 HE1 -0.01 -0.05 0.05 -0.04 7.75 7.71 3kyfA1 PHE 79 H -0.39 0.52 0.37 -0.55 8.34 8.29 3kyfA1 PHE 79 HA -0.06 0.12 0.84 -0.75 4.62 4.77 3kyfA1 PHE 79 HB2 -0.50 0.03 -0.11 -0.04 3.15 2.53 3kyfA1 PHE 79 HB3 -0.41 -0.01 -0.26 -0.04 3.06 2.34 3kyfA1 PHE 79 HD2 -0.07 0.18 -0.30 -0.04 7.28 7.05 3kyfA1 PHE 79 HE2 0.01 0.02 -0.15 -0.04 7.38 7.22 3kyfA1 PHE 79 HZ 0.07 -0.01 -0.14 -0.04 7.32 7.21 3kyfA1 ARG 80 H -0.02 0.62 0.38 -0.55 8.46 8.88 3kyfA1 ARG 80 HA -0.22 0.18 1.09 -0.75 4.34 4.63 3kyfA1 ARG 80 HB2 -0.13 0.02 0.11 -0.04 1.90 1.85 3kyfA1 ARG 80 HB3 -0.08 -0.04 0.05 -0.04 1.80 1.69 3kyfA1 ARG 80 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.51 3kyfA1 ARG 80 HG3 -0.12 -0.10 -0.07 -0.04 1.67 1.35 3kyfA1 ARG 80 HD2 -0.12 -0.03 -0.17 -0.04 3.22 2.87 3kyfA1 ARG 80 HD3 -0.20 0.06 -0.38 -0.04 3.22 2.65 3kyfA1 VAL 81 H -0.51 0.69 0.42 -0.55 8.24 8.29 3kyfA1 VAL 81 HA -0.33 0.31 1.05 -0.75 4.13 4.40 3kyfA1 VAL 81 HB -2.09 -0.06 0.00 -0.04 2.12 -0.07 3kyfA1 VAL 81 HG13 -0.62 -0.00 -0.21 -0.04 0.97 0.10 3kyfA1 VAL 81 HG23 -0.10 -0.00 -0.30 -0.04 0.95 0.50 3kyfA1 GLU 82 H -0.29 0.49 0.35 -0.55 8.60 8.60 3kyfA1 GLU 82 HA -0.30 0.31 0.95 -0.75 4.29 4.50 3kyfA1 GLU 82 HB2 -0.19 0.01 0.05 -0.04 2.09 1.92 3kyfA1 GLU 82 HB3 -0.19 -0.01 -0.09 -0.04 1.99 1.67 3kyfA1 GLU 82 HG2 -0.14 0.08 0.04 -0.04 2.34 2.28 3kyfA1 GLU 82 HG3 -0.08 -0.02 -0.06 -0.04 2.34 2.13 3kyfA1 GLY 83 H -0.17 0.70 0.41 -0.55 8.43 8.83 3kyfA1 GLY 83 HA2 0.02 0.15 0.68 -0.51 4.01 4.35 3kyfA1 GLY 83 HA3 0.00 0.08 0.33 -0.51 4.01 3.91 3kyfA1 PHE 84 H 0.25 0.28 0.18 -0.55 8.34 8.50 3kyfA1 PHE 84 HA 0.01 0.40 1.13 -0.75 4.62 5.42 3kyfA1 PHE 84 HB2 -0.01 0.02 0.09 -0.04 3.15 3.20 3kyfA1 PHE 84 HB3 -0.01 -0.13 -0.15 -0.04 3.06 2.72 3kyfA1 PHE 84 HD2 -0.04 -0.02 -0.33 -0.04 7.28 6.85 3kyfA1 PHE 84 HE2 -0.06 0.03 -0.09 -0.04 7.38 7.23 3kyfA1 PHE 84 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 3kyfA1 HIS 85 H 0.11 0.70 0.19 -0.55 8.41 8.87 3kyfA1 HIS 85 HA 0.10 0.18 0.81 -0.75 4.63 4.97 3kyfA1 HIS 85 HB2 0.08 0.05 -0.13 -0.04 3.26 3.22 3kyfA1 HIS 85 HB3 0.04 -0.00 0.07 -0.04 3.20 3.27 3kyfA1 HIS 85 HD2 0.08 -0.02 -0.11 -0.04 6.97 6.87 3kyfA1 HIS 85 HE1 0.05 0.03 -0.02 -0.04 7.75 7.77 3kyfA1 ASP 86 H -0.21 0.22 0.07 -0.55 8.40 7.93 3kyfA1 ASP 86 HA -0.11 0.06 0.33 -0.75 4.63 4.16 3kyfA1 ASP 86 HB2 -0.56 0.01 -0.08 -0.04 2.71 2.04 3kyfA1 ASP 86 HB3 -0.19 0.13 0.01 -0.04 2.70 2.62 3kyfA1 GLY 87 H 0.06 0.07 -0.27 -0.55 8.43 7.75 3kyfA1 GLY 87 HA2 0.10 -0.01 0.26 -0.51 4.01 3.86 3kyfA1 GLY 87 HA3 0.07 0.11 0.44 -0.51 4.01 4.12 3kyfA1 VAL 88 H 0.01 0.51 -0.59 -0.55 8.24 7.62 3kyfA1 VAL 88 HA -0.13 0.15 0.65 -0.75 4.13 4.05 3kyfA1 VAL 88 HB -0.23 0.04 0.06 -0.04 2.12 1.95 3kyfA1 VAL 88 HG13 -1.22 -0.01 -0.29 -0.04 0.97 -0.59 3kyfA1 VAL 88 HG23 -0.19 0.03 -0.05 -0.04 0.95 0.70 3kyfA1 ARG 89 H -0.25 0.76 0.37 -0.55 8.46 8.79 3kyfA1 ARG 89 HA -1.03 0.16 0.72 -0.75 4.34 3.44 3kyfA1 ARG 89 HB2 -0.70 -0.00 0.10 -0.04 1.90 1.25 3kyfA1 ARG 89 HB3 -0.22 -0.05 0.23 -0.04 1.80 1.72 3kyfA1 ARG 89 HG2 -0.32 0.04 -0.32 -0.04 1.67 1.03 3kyfA1 ARG 89 HG3 -0.76 -0.01 -0.09 -0.04 1.67 0.78 3kyfA1 ARG 89 HD2 -0.06 -0.03 -0.07 -0.04 3.22 3.02 3kyfA1 ARG 89 HD3 -0.12 -0.01 -0.10 -0.04 3.22 2.94 3kyfA1 ILE 90 H -0.23 0.88 0.47 -0.55 8.25 8.81 3kyfA1 ILE 90 HA 0.05 0.30 0.94 -0.75 4.18 4.72 3kyfA1 ILE 90 HB 0.13 -0.02 0.11 -0.04 1.89 2.08 3kyfA1 ILE 90 HG12 -0.01 0.11 -0.08 -0.04 1.49 1.47 3kyfA1 ILE 90 HG13 0.11 -0.02 -0.08 -0.04 1.21 1.18 3kyfA1 ILE 90 HG23 0.29 -0.01 -0.15 -0.04 0.93 1.02 3kyfA1 ILE 90 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 3kyfA1 ALA 91 H 0.13 0.53 0.37 -0.55 8.40 8.88 3kyfA1 ALA 91 HA -0.13 0.29 1.06 -0.75 4.34 4.81 3kyfA1 ALA 91 HB3 -0.09 -0.02 0.00 -0.04 1.41 1.27 3kyfA1 TRP 92 H -0.38 0.67 0.45 -0.55 7.97 8.16 3kyfA1 TRP 92 HA -0.04 0.06 0.59 -0.75 4.62 4.47 3kyfA1 TRP 92 HB2 -0.03 0.10 0.31 -0.04 3.23 3.57 3kyfA1 TRP 92 HB3 -0.02 0.02 -0.00 -0.04 3.23 3.19 3kyfA1 TRP 92 HD1 -0.07 0.21 -0.39 -0.04 7.22 6.94 3kyfA1 TRP 92 HE1 0.04 0.01 -0.21 -0.04 10.20 10.00 3kyfA1 TRP 92 HE3 -0.01 -0.06 -0.41 -0.04 7.59 7.07 3kyfA1 TRP 92 HZ2 0.08 -0.00 -0.18 -0.04 7.44 7.30 3kyfA1 TRP 92 HZ3 0.00 0.02 -0.24 -0.04 7.13 6.87 3kyfA1 TRP 92 HH2 0.03 -0.01 -0.18 -0.04 7.19 7.00 3kyfA1 GLU 93 H 0.20 0.22 0.26 -0.55 8.60 8.74 3kyfA1 GLU 93 HA -0.18 0.23 1.08 -0.75 4.29 4.67 3kyfA1 GLU 93 HB2 -0.02 -0.04 0.11 -0.04 2.09 2.10 3kyfA1 GLU 93 HB3 -0.13 0.03 -0.02 -0.04 1.99 1.84 3kyfA1 GLU 93 HG2 -0.05 -0.07 -0.19 -0.04 2.34 1.99 3kyfA1 GLU 93 HG3 -0.06 -0.00 -0.05 -0.04 2.34 2.19 3kyfA1 CYS 94 H -0.49 0.75 0.30 -0.55 8.50 8.51 3kyfA1 CYS 94 HA -0.46 0.10 0.86 -0.75 4.58 4.33 3kyfA1 CYS 94 HB2 -0.43 -0.01 -0.11 -0.04 2.97 2.38 3kyfA1 CYS 94 HB3 -2.08 0.01 0.16 -0.04 2.97 1.01 3kyfA1 ASP 95 H -0.50 0.17 0.07 -0.55 8.40 7.59 3kyfA1 ASP 95 HA -0.89 0.21 0.93 -0.75 4.63 4.12 3kyfA1 ASP 95 HB2 -0.60 0.03 0.17 -0.04 2.71 2.26 3kyfA1 ASP 95 HB3 -0.44 -0.03 -0.03 -0.04 2.70 2.17 3kyfA1 HIS 96 H -0.98 0.03 -0.08 -0.55 8.41 6.83 3kyfA1 HIS 96 HA -0.03 0.20 0.91 -0.75 4.63 4.95 3kyfA1 HIS 96 HB2 0.01 0.12 0.05 -0.04 3.26 3.40 3kyfA1 HIS 96 HB3 -0.03 -0.01 0.04 -0.04 3.20 3.16 3kyfA1 HIS 96 HD2 0.05 0.07 -0.24 -0.04 6.97 6.80 3kyfA1 HIS 96 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 3kyfA1 ALA 97 H 0.14 0.08 0.15 -0.55 8.40 8.22 3kyfA1 ALA 97 HA 0.13 0.13 0.54 -0.75 4.34 4.39 3kyfA1 ALA 97 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 3kyfA1 LEU 98 H 0.15 0.19 0.19 -0.55 8.37 8.35 3kyfA1 LEU 98 HA 0.18 0.29 0.92 -0.75 4.35 4.98 3kyfA1 LEU 98 HB2 0.18 -0.03 -0.04 -0.04 1.64 1.71 3kyfA1 LEU 98 HB3 0.26 -0.07 -0.16 -0.04 1.64 1.63 3kyfA1 LEU 98 HG 0.28 0.13 -0.19 -0.04 1.64 1.82 3kyfA1 LEU 98 HD13 0.42 -0.02 -0.16 -0.04 0.93 1.13 3kyfA1 LEU 98 HD23 0.34 0.01 -0.40 -0.04 0.89 0.80 3kyfA1 LYS 99 H 0.14 0.74 0.37 -0.55 8.42 9.12 3kyfA1 LYS 99 HA 0.09 0.13 0.84 -0.75 4.32 4.63 3kyfA1 LYS 99 HB2 0.07 0.02 0.05 -0.04 1.87 1.97 3kyfA1 LYS 99 HB3 0.08 -0.00 0.18 -0.04 1.79 2.01 3kyfA1 LYS 99 HG2 0.06 0.01 -0.49 -0.04 1.46 1.00 3kyfA1 LYS 99 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 3kyfA1 LYS 99 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.57 3kyfA1 LYS 99 HD3 0.03 -0.02 -0.10 -0.04 1.68 1.55 3kyfA1 LYS 99 HE2 0.04 0.03 -0.03 -0.04 2.99 3.00 3kyfA1 LYS 99 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3kyfA1 ILE 100 H 0.10 0.18 0.17 -0.55 8.25 8.16 3kyfA1 ILE 100 HA 0.24 0.26 0.87 -0.75 4.18 4.80 3kyfA1 ILE 100 HB 0.10 -0.03 0.16 -0.04 1.89 2.08 3kyfA1 ILE 100 HG12 0.36 0.00 -0.14 -0.04 1.49 1.67 3kyfA1 ILE 100 HG13 0.12 0.07 -0.05 -0.04 1.21 1.31 3kyfA1 ILE 100 HG23 0.18 -0.01 -0.10 -0.04 0.93 0.95 3kyfA1 ILE 100 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.83 3kyfA1 SER 101 H 0.02 0.74 0.43 -0.55 8.46 9.11 3kyfA1 SER 101 HA 0.02 0.17 0.92 -0.75 4.49 4.85 3kyfA1 SER 101 HB2 -0.01 -0.00 -0.04 -0.04 3.95 3.85 3kyfA1 SER 101 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 3kyfA1 GLU 102 H 0.00 0.24 0.13 -0.55 8.60 8.42 3kyfA1 GLU 102 HA -0.00 0.28 0.82 -0.75 4.29 4.64 3kyfA1 GLU 102 HB2 0.00 0.01 -0.18 -0.04 2.09 1.88 3kyfA1 GLU 102 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.93 3kyfA1 GLU 102 HG2 -0.01 -0.20 -0.37 -0.04 2.34 1.72 3kyfA1 GLU 102 HG3 -0.01 0.09 -0.39 -0.04 2.34 1.98 3kyfA1 VAL 103 H 0.03 0.96 0.14 -0.55 8.24 8.81 3kyfA1 VAL 103 HA 0.01 0.12 0.90 -0.75 4.13 4.41 3kyfA1 VAL 103 HB 0.02 0.07 0.08 -0.04 2.12 2.24 3kyfA1 VAL 103 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 3kyfA1 VAL 103 HG23 -0.02 -0.00 -0.24 -0.04 0.95 0.65 3kyfA1 ASP 104 H 0.02 0.18 0.08 -0.55 8.40 8.13 3kyfA1 ASP 104 HA 0.02 0.04 0.32 -0.75 4.63 4.26 3kyfA1 ASP 104 HB2 0.13 0.13 -0.26 -0.04 2.71 2.66 3kyfA1 ASP 104 HB3 0.11 0.03 0.24 -0.04 2.70 3.04 3kyfA1 GLY 105 H -0.01 0.04 -0.40 -0.55 8.43 7.51 3kyfA1 GLY 105 HA2 -0.07 -0.02 0.24 -0.51 4.01 3.65 3kyfA1 GLY 105 HA3 -0.16 0.15 0.51 -0.51 4.01 4.01 3kyfA1 HIS 106 H 0.05 0.52 -0.52 -0.55 8.41 7.92 3kyfA1 HIS 106 HA -0.01 0.07 0.72 -0.75 4.63 4.65 3kyfA1 HIS 106 HB2 -0.02 0.05 0.14 -0.04 3.26 3.39 3kyfA1 HIS 106 HB3 -0.01 0.01 0.05 -0.04 3.20 3.21 3kyfA1 HIS 106 HD2 -0.01 0.10 0.08 -0.04 6.97 7.08 3kyfA1 HIS 106 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 3kyfA1 ARG 107 H 0.01 0.12 0.24 -0.55 8.46 8.27 3kyfA1 ARG 107 HA -0.03 0.29 1.11 -0.75 4.34 4.95 3kyfA1 ARG 107 HB2 -0.05 0.05 0.11 -0.04 1.90 1.97 3kyfA1 ARG 107 HB3 -0.01 -0.05 0.00 -0.04 1.80 1.70 3kyfA1 ARG 107 HG2 -0.01 -0.07 0.21 -0.04 1.67 1.76 3kyfA1 ARG 107 HG3 -0.04 -0.04 -0.01 -0.04 1.67 1.54 3kyfA1 ARG 107 HD2 0.01 0.05 0.04 -0.04 3.22 3.27 3kyfA1 ARG 107 HD3 0.04 -0.02 0.05 -0.04 3.22 3.24 3kyfA1 CYS 108 H -0.15 0.64 0.42 -0.55 8.50 8.86 3kyfA1 CYS 108 HA -0.56 0.13 0.58 -0.75 4.58 3.97 3kyfA1 CYS 108 HB2 -0.08 0.06 -0.10 -0.04 2.97 2.81 3kyfA1 CYS 108 HB3 -0.09 0.03 -0.22 -0.04 2.97 2.65 3kyfA1 TYR 109 H -0.20 0.66 0.26 -0.55 8.29 8.46 3kyfA1 TYR 109 HA 0.08 0.39 1.00 -0.75 4.56 5.27 3kyfA1 TYR 109 HB2 0.13 -0.05 0.08 -0.04 3.06 3.17 3kyfA1 TYR 109 HB3 0.11 0.03 -0.09 -0.04 2.98 3.00 3kyfA1 TYR 109 HD2 0.05 0.05 -0.19 -0.04 7.15 7.02 3kyfA1 TYR 109 HE2 0.01 0.03 -0.09 -0.04 6.85 6.77 3kyfA1 SER 110 H 0.17 0.59 0.34 -0.55 8.46 9.01 3kyfA1 SER 110 HA 0.17 0.37 1.32 -0.75 4.49 5.60 3kyfA1 SER 110 HB2 0.10 0.03 -0.07 -0.04 3.95 3.97 3kyfA1 SER 110 HB3 0.08 -0.09 -0.17 -0.04 3.93 3.71 3kyfA1 GLY 111 H 0.13 0.67 0.38 -0.55 8.43 9.06 3kyfA1 GLY 111 HA2 0.06 0.07 0.50 -0.51 4.01 4.14 3kyfA1 GLY 111 HA3 0.15 0.09 0.37 -0.51 4.01 4.11 3kyfA1 PRO 112 HA -0.11 0.51 0.77 -0.51 4.44 5.11 3kyfA1 PRO 112 HB2 -0.24 0.09 0.07 -0.04 2.28 2.16 3kyfA1 PRO 112 HB3 -0.14 0.04 0.18 -0.04 2.02 2.06 3kyfA1 PRO 112 HG2 -0.94 -0.02 0.06 -0.04 2.03 1.09 3kyfA1 PRO 112 HG3 -0.24 0.00 0.09 -0.04 2.03 1.85 3kyfA1 PRO 112 HD2 -0.16 0.12 0.21 -0.04 3.68 3.81 3kyfA1 PRO 112 HD3 -0.09 0.12 0.16 -0.04 3.65 3.81 3kyfA1 LEU 113 H -0.12 0.13 -0.02 -0.55 8.37 7.82 3kyfA1 LEU 113 HA -0.16 0.05 0.27 -0.75 4.35 3.76 3kyfA1 LEU 113 HB2 -0.12 -0.03 -0.05 -0.04 1.64 1.40 3kyfA1 LEU 113 HB3 -0.17 0.09 -0.08 -0.04 1.64 1.45 3kyfA1 LEU 113 HG -0.09 -0.07 -0.26 -0.04 1.64 1.18 3kyfA1 LEU 113 HD13 -0.11 -0.03 -0.07 -0.04 0.93 0.69 3kyfA1 LEU 113 HD23 -0.14 -0.00 -0.26 -0.04 0.89 0.45 3kyfA1 PRO 114 HA 0.03 0.07 0.57 -0.51 4.44 4.60 3kyfA1 PRO 114 HB2 -0.06 0.12 0.08 -0.04 2.28 2.39 3kyfA1 PRO 114 HB3 -0.03 0.11 0.11 -0.04 2.02 2.17 3kyfA1 PRO 114 HG2 -0.44 -0.03 -0.08 -0.04 2.03 1.44 3kyfA1 PRO 114 HG3 -1.43 0.02 -0.04 -0.04 2.03 0.54 3kyfA1 PRO 114 HD2 -0.43 -0.01 0.09 -0.04 3.68 3.29 3kyfA1 PRO 114 HD3 -0.41 0.17 0.05 -0.04 3.65 3.42 3kyfA1 GLN 115 H -0.00 0.11 0.17 -0.55 8.47 8.20 3kyfA1 GLN 115 HA -0.05 0.08 0.40 -0.75 4.36 4.04 3kyfA1 GLN 115 HB2 -0.01 -0.04 0.13 -0.04 2.15 2.19 3kyfA1 GLN 115 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 3kyfA1 GLN 115 HG2 -0.03 0.04 0.04 -0.04 2.40 2.41 3kyfA1 GLN 115 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 3kyfA1 GLN 115 HE21 -0.02 -0.02 0.03 -0.04 6.97 6.92 3kyfA1 GLN 115 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 3kyfA1 GLU 116 H 0.00 0.10 -0.07 -0.55 8.60 8.09 3kyfA1 GLU 116 HA -0.02 0.34 0.79 -0.75 4.29 4.65 3kyfA1 GLU 116 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 3kyfA1 GLU 116 HB3 -0.00 -0.06 -0.20 -0.04 1.99 1.68 3kyfA1 GLU 116 HG2 0.03 -0.10 -0.05 -0.04 2.34 2.19 3kyfA1 GLU 116 HG3 0.04 0.04 -0.47 -0.04 2.34 1.91 3kyfA1 VAL 117 H 0.02 0.57 0.31 -0.55 8.24 8.59 3kyfA1 VAL 117 HA 0.19 0.23 0.92 -0.75 4.13 4.72 3kyfA1 VAL 117 HB 0.01 -0.11 0.01 -0.04 2.12 1.99 3kyfA1 VAL 117 HG13 0.21 0.03 -0.12 -0.04 0.97 1.05 3kyfA1 VAL 117 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.48 3kyfA1 THR 118 H 0.14 0.77 0.43 -0.55 8.28 9.07 3kyfA1 THR 118 HA 0.07 0.31 1.09 -0.75 4.39 5.11 3kyfA1 THR 118 HB -0.00 -0.00 0.01 -0.04 4.32 4.29 3kyfA1 THR 118 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 3kyfA1 TYR 119 H 0.16 0.58 0.25 -0.55 8.29 8.73 3kyfA1 TYR 119 HA 0.04 0.25 0.84 -0.75 4.56 4.94 3kyfA1 TYR 119 HB2 0.03 0.00 -0.18 -0.04 3.06 2.88 3kyfA1 TYR 119 HB3 0.03 -0.06 0.15 -0.04 2.98 3.06 3kyfA1 TYR 119 HD2 0.05 -0.03 -0.12 -0.04 7.15 7.00 3kyfA1 TYR 119 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 3kyfA1 HIS 120 H -0.06 0.59 0.24 -0.55 8.41 8.63 3kyfA1 HIS 120 HA 0.03 0.14 0.96 -0.75 4.63 5.02 3kyfA1 HIS 120 HB2 -0.02 -0.04 -0.10 -0.04 3.26 3.07 3kyfA1 HIS 120 HB3 -0.07 -0.03 0.11 -0.04 3.20 3.17 3kyfA1 HIS 120 HD2 0.04 0.04 -0.13 -0.04 6.97 6.87 3kyfA1 HIS 120 HE1 0.01 -0.05 -0.10 -0.04 7.75 7.57 3kyfA1 GLN 121 H 0.02 0.35 0.06 -0.55 8.47 8.36 3kyfA1 GLN 121 HA -0.08 0.13 0.80 -0.75 4.36 4.46 3kyfA1 GLN 121 HB2 -0.10 -0.05 -0.15 -0.04 2.15 1.81 3kyfA1 GLN 121 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3kyfA1 GLN 121 HG2 0.00 0.18 -0.14 -0.04 2.40 2.40 3kyfA1 GLN 121 HG3 0.02 0.02 -0.08 -0.04 2.39 2.31 3kyfA1 GLN 121 HE21 0.04 0.37 -0.02 -0.04 6.97 7.32 3kyfA1 GLN 121 HE22 0.05 -0.02 -0.07 -0.04 7.69 7.61 3kyfA1 ARG 122 H -0.16 0.13 0.07 -0.55 8.46 7.94 3kyfA1 ARG 122 HA -0.12 0.28 0.62 -0.75 4.34 4.36 3kyfA1 ARG 122 HB2 -0.12 -0.06 0.03 -0.04 1.90 1.72 3kyfA1 ARG 122 HB3 -0.10 0.04 0.10 -0.04 1.80 1.80 3kyfA1 ARG 122 HG2 -0.51 0.20 -0.04 -0.04 1.67 1.27 3kyfA1 ARG 122 HG3 -0.59 -0.11 -0.08 -0.04 1.67 0.85 3kyfA1 ARG 122 HD2 -0.08 0.00 -0.02 -0.04 3.22 3.08 3kyfA1 ARG 122 HD3 -0.10 0.00 -0.06 -0.04 3.22 3.02 3kyfA1 ARG 123 H -0.03 0.06 -0.14 -0.55 8.46 7.80 3kyfA1 ARG 123 HA -0.01 0.11 0.73 -0.75 4.34 4.42 3kyfA1 ARG 123 HB2 -0.00 0.02 0.02 -0.04 1.90 1.89 3kyfA1 ARG 123 HB3 -0.02 0.02 0.03 -0.04 1.80 1.80 3kyfA1 ARG 123 HG2 -0.05 0.03 -0.06 -0.04 1.67 1.55 3kyfA1 ARG 123 HG3 -0.04 -0.08 -0.01 -0.04 1.67 1.49 3kyfA1 ARG 123 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 3kyfA1 ARG 123 HD3 -0.08 0.01 -0.01 -0.04 3.22 3.09 3kyfA1 ASN 124 H 0.01 0.14 0.16 -0.55 8.53 8.30 3kyfA1 ASN 124 HA 0.04 0.17 0.45 -0.75 4.76 4.67 3kyfA1 ASN 124 HB2 0.04 -0.01 0.12 -0.04 2.88 2.99 3kyfA1 ASN 124 HB3 0.03 0.08 0.09 -0.04 2.79 2.95 3kyfA1 ASN 124 HD21 0.02 -0.01 0.00 -0.04 7.03 7.00 3kyfA1 ASN 124 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 3kyfA1 ALA 125 H 0.04 0.17 -0.31 -0.55 8.40 7.75 3kyfA1 ALA 125 HA 0.09 0.15 0.58 -0.75 4.34 4.41 3kyfA1 ALA 125 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.39 3kyfA1 PHE 126 H 0.22 0.15 0.11 -0.55 8.34 8.26 3kyfA1 PHE 126 HA 0.00 0.06 0.41 -0.75 4.62 4.34 3kyfA1 PHE 126 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 3kyfA1 PHE 126 HB3 0.01 -0.02 0.08 -0.04 3.06 3.09 3kyfA1 PHE 126 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.03 3kyfA1 PHE 126 HE2 -0.04 -0.02 -0.08 -0.04 7.38 7.20 3kyfA1 PHE 126 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.21 3kyfA1 ARG 127 H -0.69 0.15 0.14 -0.55 8.46 7.51 3kyfA1 ARG 127 HA -0.18 0.21 0.61 -0.75 4.34 4.22 3kyfA1 ARG 127 HB2 -0.33 -0.00 0.08 -0.04 1.90 1.60 3kyfA1 ARG 127 HB3 -0.19 -0.02 -0.18 -0.04 1.80 1.37 3kyfA1 ARG 127 HG2 -0.10 -0.04 -0.25 -0.04 1.67 1.25 3kyfA1 ARG 127 HG3 -0.15 0.06 -0.07 -0.04 1.67 1.48 3kyfA1 ARG 127 HD2 -0.13 0.01 -0.07 -0.04 3.22 2.99 3kyfA1 ARG 127 HD3 -0.08 -0.02 -0.16 -0.04 3.22 2.91 3kyfA1 ALA 128 H -0.10 0.76 0.36 -0.55 8.40 8.87 3kyfA1 ALA 128 HA -0.08 0.10 0.77 -0.75 4.34 4.38 3kyfA1 ALA 128 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3kyfA1 ALA 129 H -0.07 0.15 0.16 -0.55 8.40 8.10 3kyfA1 ALA 129 HA -0.06 0.12 0.83 -0.75 4.34 4.48 3kyfA1 ALA 129 HB3 -0.05 0.00 0.06 -0.04 1.41 1.39 3kyfA1 LEU 130 H -0.01 0.64 0.29 -0.55 8.37 8.74 3kyfA1 LEU 130 HA -0.04 0.13 0.72 -0.75 4.35 4.39 3kyfA1 LEU 130 HB2 0.04 0.06 0.06 -0.04 1.64 1.75 3kyfA1 LEU 130 HB3 0.05 0.10 -0.09 -0.04 1.64 1.66 3kyfA1 LEU 130 HG 0.00 0.01 -0.07 -0.04 1.64 1.54 3kyfA1 LEU 130 HD13 0.06 -0.03 -0.36 -0.04 0.93 0.55 3kyfA1 LEU 130 HD23 0.22 0.11 0.06 -0.04 0.89 1.23 3kyfA1 LYS 131 H 0.00 0.16 0.12 -0.55 8.42 8.15 3kyfA1 LYS 131 HA 0.00 0.08 0.46 -0.75 4.32 4.11 3kyfA1 LYS 131 HB2 0.02 -0.05 0.07 -0.04 1.87 1.86 3kyfA1 LYS 131 HB3 0.01 -0.04 0.08 -0.04 1.79 1.80 3kyfA1 LYS 131 HG2 -0.00 0.06 0.05 -0.04 1.46 1.53 3kyfA1 LYS 131 HG3 -0.01 0.05 0.13 -0.04 1.46 1.59 3kyfA1 LYS 131 HD2 0.00 0.10 0.04 -0.04 1.69 1.80 3kyfA1 LYS 131 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 3kyfA1 LYS 131 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 3kyfA1 LYS 131 HE3 0.01 -0.08 0.01 -0.04 2.99 2.88 3kyfA1 LEU 132 H 0.01 0.17 0.19 -0.55 8.37 8.19 3kyfA1 LEU 132 HA 0.02 0.13 0.34 -0.75 4.35 4.08 3kyfA1 LEU 132 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3kyfA1 LEU 132 HB3 0.02 0.02 0.08 -0.04 1.64 1.71 3kyfA1 LEU 132 HG 0.01 0.02 0.14 -0.04 1.64 1.77 3kyfA1 LEU 132 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 3kyfA1 LEU 132 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 3kyfA1 SER 133 H 0.01 0.01 -0.54 -0.55 8.46 7.40 3kyfA1 SER 133 HA 0.01 0.16 0.63 -0.75 4.49 4.54 3kyfA1 SER 133 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 3kyfA1 SER 133 HB3 0.01 -0.02 0.02 -0.04 3.93 3.90 3kyfA1 GLN 134 H 0.03 0.70 -0.39 -0.55 8.47 8.26 3kyfA1 GLN 134 HA 0.03 0.17 0.71 -0.75 4.36 4.53 3kyfA1 GLN 134 HB2 0.04 -0.06 0.09 -0.04 2.15 2.18 3kyfA1 GLN 134 HB3 0.07 -0.00 0.17 -0.04 2.02 2.21 3kyfA1 GLN 134 HG2 0.03 0.05 -0.03 -0.04 2.40 2.41 3kyfA1 GLN 134 HG3 0.03 -0.09 -0.60 -0.04 2.39 1.68 3kyfA1 GLN 134 HE21 0.03 0.02 0.01 -0.04 6.97 6.99 3kyfA1 GLN 134 HE22 0.06 0.01 0.02 -0.04 7.69 7.75 3kyfA1 LEU 135 H 0.03 0.14 -0.16 -0.55 8.37 7.83 3kyfA1 LEU 135 HA 0.06 0.10 0.54 -0.75 4.35 4.30 3kyfA1 LEU 135 HB2 0.01 -0.04 0.06 -0.04 1.64 1.63 3kyfA1 LEU 135 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 3kyfA1 LEU 135 HG 0.02 0.14 0.04 -0.04 1.64 1.80 3kyfA1 LEU 135 HD13 0.01 -0.04 -0.01 -0.04 0.93 0.85 3kyfA1 LEU 135 HD23 0.03 0.05 -0.09 -0.04 0.89 0.84 3kyfA1 VAL 136 H 0.09 0.16 0.25 -0.55 8.24 8.18 3kyfA1 VAL 136 HA 0.01 0.14 0.62 -0.75 4.13 4.15 3kyfA1 VAL 136 HB 0.09 -0.09 0.12 -0.04 2.12 2.20 3kyfA1 VAL 136 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.67 3kyfA1 VAL 136 HG23 0.03 0.08 0.06 -0.04 0.95 1.07 3kyfA1 ASP 137 H -0.02 0.12 0.22 -0.55 8.40 8.17 3kyfA1 ASP 137 HA -0.03 0.24 0.73 -0.75 4.63 4.82 3kyfA1 ASP 137 HB2 -0.04 -0.13 0.20 -0.04 2.71 2.70 3kyfA1 ASP 137 HB3 -0.04 0.04 0.06 -0.04 2.70 2.72 3kyfA1 ILE 138 H -0.06 0.66 0.33 -0.55 8.25 8.63 3kyfA1 ILE 138 HA -0.19 0.15 0.94 -0.75 4.18 4.32 3kyfA1 ILE 138 HB -0.38 0.14 0.07 -0.04 1.89 1.68 3kyfA1 ILE 138 HG12 0.02 0.01 -0.41 -0.04 1.49 1.07 3kyfA1 ILE 138 HG13 -0.07 -0.02 -0.47 -0.04 1.21 0.60 3kyfA1 ILE 138 HG23 0.04 0.00 -0.32 -0.04 0.93 0.61 3kyfA1 ILE 138 HD13 0.12 -0.00 -0.49 -0.04 0.88 0.46 3kyfA1 ILE 139 H -0.39 0.63 0.29 -0.55 8.25 8.22 3kyfA1 ILE 139 HA -0.01 0.30 0.99 -0.75 4.18 4.71 3kyfA1 ILE 139 HB -0.13 -0.06 0.06 -0.04 1.89 1.72 3kyfA1 ILE 139 HG12 -0.10 -0.08 -0.38 -0.04 1.49 0.88 3kyfA1 ILE 139 HG13 -0.06 -0.01 -0.14 -0.04 1.21 0.96 3kyfA1 ILE 139 HG23 -0.03 -0.00 -0.30 -0.04 0.93 0.57 3kyfA1 ILE 139 HD13 -0.03 0.06 -0.09 -0.04 0.88 0.78 3kyfA1 LEU 140 H 0.08 0.85 0.25 -0.55 8.37 9.00 3kyfA1 LEU 140 HA 0.22 0.09 0.85 -0.75 4.35 4.76 3kyfA1 LEU 140 HB2 0.40 -0.01 -0.10 -0.04 1.64 1.89 3kyfA1 LEU 140 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 3kyfA1 LEU 140 HG -0.32 -0.00 -0.26 -0.04 1.64 1.01 3kyfA1 LEU 140 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.92 3kyfA1 LEU 140 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.48 3kyfA1 ASP 141 H 0.13 0.25 -0.08 -0.55 8.40 8.14 3kyfA1 ASP 141 HA 0.03 0.17 0.56 -0.75 4.63 4.64 3kyfA1 ASP 141 HB2 0.01 0.01 -0.33 -0.04 2.71 2.36 3kyfA1 ASP 141 HB3 0.03 0.12 -0.11 -0.04 2.70 2.71 3kyfA1 GLY 142 H 0.07 0.36 0.14 -0.55 8.43 8.45 3kyfA1 GLY 142 HA2 0.04 0.06 0.33 -0.51 4.01 3.93 3kyfA1 GLY 142 HA3 0.12 0.01 0.60 -0.51 4.01 4.23 3kyfA1 ALA 143 H -0.10 0.13 0.17 -0.55 8.40 8.05 3kyfA1 ALA 143 HA -0.02 0.12 0.42 -0.75 4.34 4.10 3kyfA1 ALA 143 HB3 -0.21 0.02 0.12 -0.04 1.41 1.29 3kyfA1 HIS 144 H -0.19 0.00 -0.18 -0.55 8.41 7.50 3kyfA1 HIS 144 HA 0.00 0.24 0.71 -0.75 4.63 4.83 3kyfA1 HIS 144 HB2 -0.17 0.04 0.04 -0.04 3.26 3.13 3kyfA1 HIS 144 HB3 -0.06 0.02 0.12 -0.04 3.20 3.23 3kyfA1 HIS 144 HD2 -0.11 0.01 0.06 -0.04 6.97 6.89 3kyfA1 HIS 144 HE1 -0.02 0.01 -0.05 -0.04 7.75 7.65 3kyfA1 LEU 145 H 0.15 0.25 -0.45 -0.55 8.37 7.77 3kyfA1 LEU 145 HA 0.31 0.05 0.45 -0.75 4.35 4.41 3kyfA1 LEU 145 HB2 0.20 -0.20 -0.04 -0.04 1.64 1.55 3kyfA1 LEU 145 HB3 0.08 0.07 0.05 -0.04 1.64 1.81 3kyfA1 LEU 145 HG -0.01 0.17 -0.32 -0.04 1.64 1.44 3kyfA1 LEU 145 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.75 3kyfA1 LEU 145 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.72 3kyfA1 LYS 146 H 0.07 0.44 0.26 -0.55 8.42 8.63 3kyfA1 LYS 146 HA 0.03 0.10 0.74 -0.75 4.32 4.44 3kyfA1 LYS 146 HB2 0.01 0.01 0.16 -0.04 1.87 2.01 3kyfA1 LYS 146 HB3 0.01 -0.08 0.05 -0.04 1.79 1.72 3kyfA1 LYS 146 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 3kyfA1 LYS 146 HG3 0.06 0.08 -0.05 -0.04 1.46 1.50 3kyfA1 LYS 146 HD2 0.02 0.15 -0.09 -0.04 1.69 1.73 3kyfA1 LYS 146 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.57 3kyfA1 LYS 146 HE2 0.03 -0.01 -0.13 -0.04 2.99 2.83 3kyfA1 LYS 146 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.85 3kyfA1 GLY 147 H 0.00 0.09 0.16 -0.55 8.43 8.14 3kyfA1 GLY 147 HA2 -0.02 -0.04 0.31 -0.51 4.01 3.75 3kyfA1 GLY 147 HA3 -0.03 0.19 0.80 -0.51 4.01 4.46 3kyfA1 ASN 148 H -0.03 0.15 0.11 -0.55 8.53 8.22 3kyfA1 ASN 148 HA -0.01 0.18 1.05 -0.75 4.76 5.23 3kyfA1 ASN 148 HB2 -0.01 -0.00 0.01 -0.04 2.88 2.84 3kyfA1 ASN 148 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.70 3kyfA1 ASN 148 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 3kyfA1 ASN 148 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 3kyfA1 GLY 149 H -0.01 0.12 0.04 -0.55 8.43 8.03 3kyfA1 GLY 149 HA2 -0.01 -0.08 0.35 -0.51 4.01 3.76 3kyfA1 GLY 149 HA3 -0.02 0.19 0.61 -0.51 4.01 4.27 3kyfA1 ALA 150 H -0.02 0.04 0.12 -0.55 8.40 8.00 3kyfA1 ALA 150 HA -0.03 0.10 0.55 -0.75 4.34 4.20 3kyfA1 ALA 150 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.32 3kyfA1 MET 151 H -0.07 0.62 0.30 -0.55 8.47 8.77 3kyfA1 MET 151 HA -0.06 0.15 0.85 -0.75 4.52 4.69 3kyfA1 MET 151 HB2 -0.32 -0.06 0.17 -0.04 2.15 1.89 3kyfA1 MET 151 HB3 -0.40 0.06 -0.01 -0.04 2.03 1.63 3kyfA1 MET 151 HG2 -0.21 0.03 -0.07 -0.04 2.63 2.34 3kyfA1 MET 151 HG3 -0.19 0.08 -0.06 -0.04 2.56 2.34 3kyfA1 MET 151 HE3 -1.24 -0.02 -0.11 -0.04 2.10 0.69 3kyfA1 ARG 152 H 0.03 0.15 0.22 -0.55 8.46 8.31 3kyfA1 ARG 152 HA 0.05 0.16 0.81 -0.75 4.34 4.61 3kyfA1 ARG 152 HB2 0.03 -0.03 0.14 -0.04 1.90 2.00 3kyfA1 ARG 152 HB3 0.02 0.04 0.14 -0.04 1.80 1.95 3kyfA1 ARG 152 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.56 3kyfA1 ARG 152 HG3 0.00 0.02 0.05 -0.04 1.67 1.71 3kyfA1 ARG 152 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 3kyfA1 ARG 152 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3kyfA1 GLY 153 H 0.03 0.65 0.44 -0.55 8.43 8.99 3kyfA1 GLY 153 HA2 -0.04 0.07 0.67 -0.51 4.01 4.21 3kyfA1 GLY 153 HA3 -0.31 0.02 0.40 -0.51 4.01 3.62 3kyfA1 LYS 154 H -0.30 0.51 0.42 -0.55 8.42 8.49 3kyfA1 LYS 154 HA -0.06 0.29 1.05 -0.75 4.32 4.85 3kyfA1 LYS 154 HB2 -0.10 -0.07 0.04 -0.04 1.87 1.71 3kyfA1 LYS 154 HB3 -0.03 0.08 -0.01 -0.04 1.79 1.78 3kyfA1 LYS 154 HG2 -0.06 -0.08 -0.30 -0.04 1.46 0.98 3kyfA1 LYS 154 HG3 -0.04 0.00 -0.09 -0.04 1.46 1.30 3kyfA1 LYS 154 HD2 -0.01 0.04 -0.21 -0.04 1.69 1.46 3kyfA1 LYS 154 HD3 -0.03 0.13 0.04 -0.04 1.68 1.78 3kyfA1 LYS 154 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3kyfA1 LYS 154 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3kyfA1 LEU 155 H 0.01 0.56 0.27 -0.55 8.37 8.67 3kyfA1 LEU 155 HA 0.04 0.14 0.82 -0.75 4.35 4.59 3kyfA1 LEU 155 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 3kyfA1 LEU 155 HB3 0.11 -0.11 0.21 -0.04 1.64 1.80 3kyfA1 LEU 155 HG 0.15 -0.00 -0.24 -0.04 1.64 1.51 3kyfA1 LEU 155 HD13 0.17 0.03 0.01 -0.04 0.93 1.10 3kyfA1 LEU 155 HD23 0.28 -0.01 -0.09 -0.04 0.89 1.03 3kyfA1 LEU 156 H 0.03 0.78 0.41 -0.55 8.37 9.04 3kyfA1 LEU 156 HA 0.03 0.18 0.92 -0.75 4.35 4.73 3kyfA1 LEU 156 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.58 3kyfA1 LEU 156 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.58 3kyfA1 LEU 156 HG 0.02 0.01 -0.33 -0.04 1.64 1.30 3kyfA1 LEU 156 HD13 0.27 -0.01 -0.17 -0.04 0.93 0.98 3kyfA1 LEU 156 HD23 0.05 0.03 -0.17 -0.04 0.89 0.76 3kyfA1 ASP 157 H 0.02 0.21 0.39 -0.55 8.40 8.46 3kyfA1 ASP 157 HA -0.02 0.33 0.68 -0.75 4.63 4.87 3kyfA1 ASP 157 HB2 -0.09 0.06 -0.28 -0.04 2.71 2.36 3kyfA1 ASP 157 HB3 -0.05 0.04 -0.16 -0.04 2.70 2.48 3kyfA1 ILE 158 H -0.03 0.63 0.29 -0.55 8.25 8.59 3kyfA1 ILE 158 HA 0.06 0.14 0.99 -0.75 4.18 4.61 3kyfA1 ILE 158 HB 0.19 -0.03 -0.21 -0.04 1.89 1.79 3kyfA1 ILE 158 HG12 0.24 0.13 -0.05 -0.04 1.49 1.76 3kyfA1 ILE 158 HG13 0.32 0.05 0.11 -0.04 1.21 1.65 3kyfA1 ILE 158 HG23 0.12 0.02 -0.06 -0.04 0.93 0.96 3kyfA1 ILE 158 HD13 0.33 -0.03 -0.06 -0.04 0.88 1.09 3kyfA1 SER 159 H 0.11 0.80 0.40 -0.55 8.46 9.21 3kyfA1 SER 159 HA 0.07 0.37 0.83 -0.75 4.49 5.01 3kyfA1 SER 159 HB2 0.04 -0.04 -0.24 -0.04 3.95 3.67 3kyfA1 SER 159 HB3 -0.03 0.00 -0.35 -0.04 3.93 3.52 3kyfA1 ALA 160 H 0.10 0.18 0.10 -0.55 8.40 8.24 3kyfA1 ALA 160 HA 0.12 0.10 0.38 -0.75 4.34 4.19 3kyfA1 ALA 160 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 3kyfA1 THR 161 H 0.11 -0.03 -0.31 -0.55 8.28 7.50 3kyfA1 THR 161 HA 0.20 0.24 0.85 -0.75 4.39 4.92 3kyfA1 THR 161 HB 0.03 0.04 0.08 -0.04 4.32 4.43 3kyfA1 THR 161 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.12 3kyfA1 GLY 162 H 0.08 0.17 -0.07 -0.55 8.43 8.06 3kyfA1 GLY 162 HA2 -1.13 -0.00 0.45 -0.51 4.01 2.83 3kyfA1 GLY 162 HA3 -0.33 0.19 0.54 -0.51 4.01 3.90 3kyfA1 CYS 163 H -0.39 0.52 0.34 -0.55 8.50 8.42 3kyfA1 CYS 163 HA -0.05 0.08 0.69 -0.75 4.58 4.55 3kyfA1 CYS 163 HB2 0.04 0.14 0.24 -0.04 2.97 3.35 3kyfA1 CYS 163 HB3 0.11 0.05 0.01 -0.04 2.97 3.10 3kyfA1 LYS 164 H -0.01 0.67 0.42 -0.55 8.42 8.94 3kyfA1 LYS 164 HA -0.04 0.28 1.12 -0.75 4.32 4.93 3kyfA1 LYS 164 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 3kyfA1 LYS 164 HB3 0.01 -0.20 0.20 -0.04 1.79 1.76 3kyfA1 LYS 164 HG2 0.09 0.07 -0.12 -0.04 1.46 1.47 3kyfA1 LYS 164 HG3 0.09 0.02 -0.01 -0.04 1.46 1.52 3kyfA1 LYS 164 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.54 3kyfA1 LYS 164 HD3 0.04 0.01 -0.09 -0.04 1.68 1.60 3kyfA1 LYS 164 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 3kyfA1 LYS 164 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.84 3kyfA1 LEU 165 H -0.04 0.80 0.46 -0.55 8.37 9.04 3kyfA1 LEU 165 HA -0.10 0.31 1.20 -0.75 4.35 5.01 3kyfA1 LEU 165 HB2 -0.15 -0.07 -0.02 -0.04 1.64 1.35 3kyfA1 LEU 165 HB3 -0.44 0.04 0.01 -0.04 1.64 1.21 3kyfA1 LEU 165 HG -0.05 -0.04 -0.32 -0.04 1.64 1.19 3kyfA1 LEU 165 HD13 0.14 -0.01 -0.20 -0.04 0.93 0.82 3kyfA1 LEU 165 HD23 0.15 0.03 -0.22 -0.04 0.89 0.81 3kyfA1 ARG 166 H -0.41 0.53 0.38 -0.55 8.46 8.42 3kyfA1 ARG 166 HA -0.40 0.25 1.06 -0.75 4.34 4.49 3kyfA1 ARG 166 HB2 -0.08 -0.02 -0.15 -0.04 1.90 1.61 3kyfA1 ARG 166 HB3 -0.19 -0.07 0.07 -0.04 1.80 1.57 3kyfA1 ARG 166 HG2 -0.35 0.04 -0.15 -0.04 1.67 1.18 3kyfA1 ARG 166 HG3 -0.71 -0.00 -0.03 -0.04 1.67 0.89 3kyfA1 ARG 166 HD2 -0.05 0.00 -0.08 -0.04 3.22 3.05 3kyfA1 ARG 166 HD3 0.02 -0.01 -0.10 -0.04 3.22 3.10 3kyfA1 PHE 167 H -0.26 0.61 0.35 -0.55 8.34 8.49 3kyfA1 PHE 167 HA -0.09 0.16 1.03 -0.75 4.62 4.96 3kyfA1 PHE 167 HB2 -0.11 -0.06 0.05 -0.04 3.15 2.99 3kyfA1 PHE 167 HB3 -0.08 0.11 0.01 -0.04 3.06 3.06 3kyfA1 PHE 167 HD2 -0.07 0.20 -0.11 -0.04 7.28 7.26 3kyfA1 PHE 167 HE2 -0.05 0.00 -0.35 -0.04 7.38 6.94 3kyfA1 PHE 167 HZ -0.00 -0.05 -0.20 -0.04 7.32 7.02 3kyfA1 GLU 168 H 0.07 0.14 0.19 -0.55 8.60 8.46 3kyfA1 GLU 168 HA -0.02 0.14 0.65 -0.75 4.29 4.31 3kyfA1 GLU 168 HB2 0.00 -0.02 0.16 -0.04 2.09 2.19 3kyfA1 GLU 168 HB3 0.02 -0.02 0.13 -0.04 1.99 2.07 3kyfA1 GLU 168 HG2 0.01 0.00 0.02 -0.04 2.34 2.34 3kyfA1 GLU 168 HG3 -0.00 0.06 0.13 -0.04 2.34 2.49 3kyfA1 GLY 169 H 0.05 0.72 0.31 -0.55 8.43 8.96 3kyfA1 GLY 169 HA2 0.11 -0.03 0.27 -0.51 4.01 3.85 3kyfA1 GLY 169 HA3 0.00 0.08 0.35 -0.51 4.01 3.93 3kyfA1 ASN 170 H -0.21 0.14 0.08 -0.55 8.53 7.99 3kyfA1 ASN 170 HA -0.40 0.03 0.51 -0.75 4.76 4.15 3kyfA1 ASN 170 HB2 -1.87 0.00 0.03 -0.04 2.88 1.00 3kyfA1 ASN 170 HB3 -0.50 0.06 0.14 -0.04 2.79 2.45 3kyfA1 ASN 170 HD21 -0.23 0.02 -0.02 -0.04 7.03 6.77 3kyfA1 ASN 170 HD22 -0.76 0.04 -0.02 -0.04 7.74 6.95 3kyfA1 VAL 171 H -0.11 0.14 0.07 -0.55 8.24 7.80 3kyfA1 VAL 171 HA -0.14 0.28 0.92 -0.75 4.13 4.44 3kyfA1 VAL 171 HB -0.23 0.01 0.06 -0.04 2.12 1.92 3kyfA1 VAL 171 HG13 -0.15 0.05 -0.29 -0.04 0.97 0.54 3kyfA1 VAL 171 HG23 -0.20 0.01 -0.17 -0.04 0.95 0.54 3kyfA1 GLU 172 H -0.11 0.05 -0.08 -0.55 8.60 7.91 3kyfA1 GLU 172 HA -0.02 0.08 0.26 -0.75 4.29 3.86 3kyfA1 GLU 172 HB2 -0.04 -0.02 0.03 -0.04 2.09 2.02 3kyfA1 GLU 172 HB3 0.01 0.09 -0.05 -0.04 1.99 2.00 3kyfA1 GLU 172 HG2 0.05 0.02 -0.08 -0.04 2.34 2.29 3kyfA1 GLU 172 HG3 -0.02 -0.09 0.02 -0.04 2.34 2.20 3kyfA1 ASP 173 H -0.07 0.06 -0.23 -0.55 8.40 7.61 3kyfA1 ASP 173 HA -0.02 0.13 0.38 -0.75 4.63 4.36 3kyfA1 ASP 173 HB2 -0.05 0.01 -0.06 -0.04 2.71 2.57 3kyfA1 ASP 173 HB3 -0.03 0.04 0.04 -0.04 2.70 2.71 3kyfA1 ARG 174 H -0.07 0.27 -0.56 -0.55 8.46 7.54 3kyfA1 ARG 174 HA -0.03 0.10 0.66 -0.75 4.34 4.32 3kyfA1 ARG 174 HB2 -0.13 0.07 0.03 -0.04 1.90 1.83 3kyfA1 ARG 174 HB3 -0.09 0.15 0.15 -0.04 1.80 1.97 3kyfA1 ARG 174 HG2 -0.06 -0.02 -0.14 -0.04 1.67 1.42 3kyfA1 ARG 174 HG3 -0.09 -0.15 -0.09 -0.04 1.67 1.31 3kyfA1 ARG 174 HD2 -0.08 -0.08 -0.01 -0.04 3.22 3.02 3kyfA1 ARG 174 HD3 -0.13 -0.03 -0.01 -0.04 3.22 3.00 3kyfA1 LEU 175 H -0.02 0.45 -0.21 -0.55 8.37 8.04 3kyfA1 LEU 175 HA 0.10 0.16 0.87 -0.75 4.35 4.73 3kyfA1 LEU 175 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.53 3kyfA1 LEU 175 HB3 0.04 -0.11 -0.03 -0.04 1.64 1.50 3kyfA1 LEU 175 HG -0.18 0.03 -0.38 -0.04 1.64 1.07 3kyfA1 LEU 175 HD13 -0.17 -0.03 -0.21 -0.04 0.93 0.48 3kyfA1 LEU 175 HD23 -0.39 0.02 -0.13 -0.04 0.89 0.35 3kyfA1 GLN 176 H 0.22 0.19 0.06 -0.55 8.47 8.39 3kyfA1 GLN 176 HA 0.05 0.13 0.70 -0.75 4.36 4.49 3kyfA1 GLN 176 HB2 0.05 0.11 -0.18 -0.04 2.15 2.09 3kyfA1 GLN 176 HB3 0.06 -0.07 0.01 -0.04 2.02 1.98 3kyfA1 GLN 176 HG2 0.02 0.11 -0.19 -0.04 2.40 2.30 3kyfA1 GLN 176 HG3 0.03 -0.04 0.05 -0.04 2.39 2.38 3kyfA1 GLN 176 HE21 -0.03 -0.02 -0.03 -0.04 6.97 6.84 3kyfA1 GLN 176 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 3kyfA1 LEU 177 H 0.05 0.14 0.07 -0.55 8.37 8.09 3kyfA1 LEU 177 HA 0.07 0.02 0.32 -0.75 4.35 4.00 3kyfA1 LEU 177 HB2 0.04 -0.02 0.10 -0.04 1.64 1.73 3kyfA1 LEU 177 HB3 0.05 0.11 -0.04 -0.04 1.64 1.72 3kyfA1 LEU 177 HG 0.06 -0.05 -0.01 -0.04 1.64 1.60 3kyfA1 LEU 177 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 3kyfA1 LEU 177 HD23 0.08 0.02 -0.28 -0.04 0.89 0.67 3kyfA1 GLY 178 H 0.06 0.73 0.31 -0.55 8.43 8.98 3kyfA1 GLY 178 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 3kyfA1 GLY 178 HA3 0.02 0.07 0.57 -0.51 4.01 4.17 3kyfA1 GLN 179 H 0.04 0.47 -0.41 -0.55 8.47 8.02 3kyfA1 GLN 179 HA -0.09 0.03 0.44 -0.75 4.36 3.99 3kyfA1 GLN 179 HB2 -0.02 0.03 0.04 -0.04 2.15 2.15 3kyfA1 GLN 179 HB3 -0.02 -0.06 0.07 -0.04 2.02 1.98 3kyfA1 GLN 179 HG2 -0.18 0.06 -0.10 -0.04 2.40 2.14 3kyfA1 GLN 179 HG3 -0.86 0.04 -0.22 -0.04 2.39 1.31 3kyfA1 GLN 179 HE21 -0.20 -0.03 0.01 -0.04 6.97 6.71 3kyfA1 GLN 179 HE22 -0.05 0.09 -0.01 -0.04 7.69 7.68 3kyfA1 VAL 180 H -0.17 0.14 0.20 -0.55 8.24 7.86 3kyfA1 VAL 180 HA -0.04 0.27 0.99 -0.75 4.13 4.59 3kyfA1 VAL 180 HB -0.04 -0.05 0.13 -0.04 2.12 2.12 3kyfA1 VAL 180 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 3kyfA1 VAL 180 HG23 0.02 0.04 -0.08 -0.04 0.95 0.89 3kyfA1 TYR 181 H 0.12 0.85 0.33 -0.55 8.29 9.04 3kyfA1 TYR 181 HA 0.03 -0.01 0.87 -0.75 4.56 4.70 3kyfA1 TYR 181 HB2 0.08 0.00 0.16 -0.04 3.06 3.27 3kyfA1 TYR 181 HB3 0.08 0.11 -0.04 -0.04 2.98 3.09 3kyfA1 TYR 181 HD2 0.03 -0.01 -0.23 -0.04 7.15 6.89 3kyfA1 TYR 181 HE2 0.02 0.04 -0.19 -0.04 6.85 6.68 3kyfA1 GLU 182 H 0.04 0.07 0.16 -0.55 8.60 8.33 3kyfA1 GLU 182 HA 0.11 0.16 0.58 -0.75 4.29 4.38 3kyfA1 GLU 182 HB2 0.04 0.08 0.10 -0.04 2.09 2.26 3kyfA1 GLU 182 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3kyfA1 GLU 182 HG2 0.02 0.05 -0.19 -0.04 2.34 2.17 3kyfA1 GLU 182 HG3 -0.02 0.04 0.01 -0.04 2.34 2.34 3kyfA1 ARG 183 H 0.16 0.42 -0.18 -0.55 8.46 8.31 3kyfA1 ARG 183 HA 0.08 0.17 0.93 -0.75 4.34 4.76 3kyfA1 ARG 183 HB2 0.07 -0.12 -0.43 -0.04 1.90 1.37 3kyfA1 ARG 183 HB3 0.04 -0.00 0.03 -0.04 1.80 1.83 3kyfA1 ARG 183 HG2 0.04 -0.15 -0.36 -0.04 1.67 1.16 3kyfA1 ARG 183 HG3 0.03 -0.06 -0.18 -0.04 1.67 1.42 3kyfA1 ARG 183 HD2 0.01 -0.01 -0.07 -0.04 3.22 3.12 3kyfA1 ARG 183 HD3 0.03 0.05 -0.02 -0.04 3.22 3.24 3kyfA1 PHE 184 H 0.28 0.74 -0.04 -0.55 8.34 8.77 3kyfA1 PHE 184 HA 0.07 0.18 0.72 -0.75 4.62 4.84 3kyfA1 PHE 184 HB2 0.12 -0.02 0.07 -0.04 3.15 3.28 3kyfA1 PHE 184 HB3 0.12 0.01 -0.05 -0.04 3.06 3.10 3kyfA1 PHE 184 HD2 0.11 -0.08 -0.21 -0.04 7.28 7.06 3kyfA1 PHE 184 HE2 0.12 -0.04 -0.24 -0.04 7.38 7.18 3kyfA1 PHE 184 HZ 0.08 -0.02 -0.19 -0.04 7.32 7.15 3kyfA1 LYS 185 H -0.66 0.64 0.40 -0.55 8.42 8.24 3kyfA1 LYS 185 HA -0.16 0.19 0.63 -0.75 4.32 4.23 3kyfA1 LYS 185 HB2 -0.17 -0.06 0.04 -0.04 1.87 1.63 3kyfA1 LYS 185 HB3 -0.14 0.05 -0.00 -0.04 1.79 1.66 3kyfA1 LYS 185 HG2 -0.05 0.01 0.14 -0.04 1.46 1.52 3kyfA1 LYS 185 HG3 -0.05 -0.00 -0.38 -0.04 1.46 0.98 3kyfA1 LYS 185 HD2 -0.05 -0.01 -0.07 -0.04 1.69 1.52 3kyfA1 LYS 185 HD3 -0.06 0.03 -0.05 -0.04 1.68 1.56 3kyfA1 LYS 185 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 3kyfA1 LYS 185 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 3kyfA1 ALA 186 H -0.13 0.60 0.22 -0.55 8.40 8.54 3kyfA1 ALA 186 HA -0.18 0.22 0.91 -0.75 4.34 4.53 3kyfA1 ALA 186 HB3 -0.00 -0.02 -0.05 -0.04 1.41 1.30 3kyfA1 GLY 187 H -0.08 0.81 0.27 -0.55 8.43 8.88 3kyfA1 GLY 187 HA2 -0.07 0.08 0.46 -0.51 4.01 3.97 3kyfA1 GLY 187 HA3 -0.06 0.03 0.45 -0.51 4.01 3.92 3kyfA1 ASN 188 H -0.06 0.12 0.17 -0.55 8.53 8.22 3kyfA1 ASN 188 HA -0.09 0.01 0.40 -0.75 4.76 4.33 3kyfA1 ASN 188 HB2 -0.04 0.01 0.12 -0.04 2.88 2.92 3kyfA1 ASN 188 HB3 -0.05 0.08 0.02 -0.04 2.79 2.80 3kyfA1 ASN 188 HD21 -0.02 0.02 0.03 -0.04 7.03 7.01 3kyfA1 ASN 188 HD22 -0.02 0.02 0.05 -0.04 7.74 7.74 3kyfA1 PRO 189 HA -0.10 -0.01 0.32 -0.51 4.44 4.14 3kyfA1 PRO 189 HB2 -0.08 0.05 0.14 -0.04 2.28 2.35 3kyfA1 PRO 189 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 3kyfA1 PRO 189 HG2 -0.53 0.05 -0.08 -0.04 2.03 1.43 3kyfA1 PRO 189 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 3kyfA1 PRO 189 HD2 -0.57 0.09 0.32 -0.04 3.68 3.49 3kyfA1 PRO 189 HD3 -0.09 0.12 0.01 -0.04 3.65 3.65 3kyfA1 LEU 190 H -0.25 0.39 0.02 -0.55 8.37 7.99 3kyfA1 LEU 190 HA -0.18 0.15 0.61 -0.75 4.35 4.17 3kyfA1 LEU 190 HB2 -0.15 0.12 0.03 -0.04 1.64 1.60 3kyfA1 LEU 190 HB3 -0.09 -0.09 -0.09 -0.04 1.64 1.33 3kyfA1 LEU 190 HG -0.64 0.01 -0.08 -0.04 1.64 0.89 3kyfA1 LEU 190 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 3kyfA1 LEU 190 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3kyfA1 GLY 191 H -0.10 0.42 -0.09 -0.55 8.43 8.12 3kyfA1 GLY 191 HA2 -0.06 -0.00 0.26 -0.51 4.01 3.70 3kyfA1 GLY 191 HA3 -0.05 0.04 0.34 -0.51 4.01 3.83 3kyfA1 LEU 192 H -0.05 0.12 -0.05 -0.55 8.37 7.85 3kyfA1 LEU 192 HA -0.01 0.09 0.50 -0.75 4.35 4.17 3kyfA1 LEU 192 HB2 0.03 -0.05 0.06 -0.04 1.64 1.63 3kyfA1 LEU 192 HB3 0.09 0.03 -0.17 -0.04 1.64 1.54 3kyfA1 LEU 192 HG 0.02 -0.00 -0.07 -0.04 1.64 1.55 3kyfA1 LEU 192 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.72 3kyfA1 LEU 192 HD23 0.11 -0.00 -0.13 -0.04 0.89 0.83 3kyfA1 VAL 193 H 0.01 0.26 0.19 -0.55 8.24 8.15 3kyfA1 VAL 193 HA -0.01 0.12 0.80 -0.75 4.13 4.28 3kyfA1 VAL 193 HB -0.00 -0.03 0.00 -0.04 2.12 2.05 3kyfA1 VAL 193 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.68 3kyfA1 VAL 193 HG23 -0.00 0.01 -0.03 -0.04 0.95 0.89 3kyfA1 ASP 194 H 0.02 0.12 0.01 -0.55 8.40 8.00 3kyfA1 ASP 194 HA 0.06 0.02 0.39 -0.75 4.63 4.35 3kyfA1 ASP 194 HB2 0.03 0.08 -0.09 -0.04 2.71 2.68 3kyfA1 ASP 194 HB3 0.03 0.02 0.23 -0.04 2.70 2.95 3kyfA1 THR 195 H 0.16 0.49 -0.12 -0.55 8.28 8.26 3kyfA1 THR 195 HA 0.12 0.16 0.85 -0.75 4.39 4.77 3kyfA1 THR 195 HB 0.47 -0.01 -0.14 -0.04 4.32 4.60 3kyfA1 THR 195 HG23 0.21 0.00 -0.17 -0.04 1.22 1.22 3kyfA1 MET 196 H 0.14 0.24 0.20 -0.55 8.47 8.50 3kyfA1 MET 196 HA 0.15 0.24 0.81 -0.75 4.52 4.97 3kyfA1 MET 196 HB2 0.10 0.02 0.06 -0.04 2.15 2.29 3kyfA1 MET 196 HB3 0.15 0.15 0.16 -0.04 2.03 2.46 3kyfA1 MET 196 HG2 0.19 0.01 -0.28 -0.04 2.63 2.51 3kyfA1 MET 196 HG3 0.09 -0.08 -0.18 -0.04 2.56 2.36 3kyfA1 MET 196 HE3 0.03 -0.01 -0.04 -0.04 2.10 2.04 3kyfA1 VAL 197 H 0.15 0.51 0.33 -0.55 8.24 8.67 3kyfA1 VAL 197 HA -0.07 0.34 0.84 -0.75 4.13 4.49 3kyfA1 VAL 197 HB -0.27 -0.06 -0.11 -0.04 2.12 1.63 3kyfA1 VAL 197 HG13 -0.41 -0.01 -0.38 -0.04 0.97 0.13 3kyfA1 VAL 197 HG23 0.04 0.02 -0.06 -0.04 0.95 0.91 3kyfA1 GLU 198 H -0.12 0.55 0.31 -0.55 8.60 8.80 3kyfA1 GLU 198 HA 0.10 0.31 1.03 -0.75 4.29 4.98 3kyfA1 GLU 198 HB2 0.27 -0.04 -0.09 -0.04 2.09 2.19 3kyfA1 GLU 198 HB3 0.04 -0.04 0.12 -0.04 1.99 2.06 3kyfA1 GLU 198 HG2 0.07 0.05 -0.29 -0.04 2.34 2.13 3kyfA1 GLU 198 HG3 0.09 0.13 -0.22 -0.04 2.34 2.31 3kyfA1 LEU 199 H 0.17 0.57 0.18 -0.55 8.37 8.74 3kyfA1 LEU 199 HA 0.01 0.06 0.56 -0.75 4.35 4.24 3kyfA1 LEU 199 HB2 0.21 0.01 0.03 -0.04 1.64 1.84 3kyfA1 LEU 199 HB3 0.18 0.06 0.16 -0.04 1.64 2.00 3kyfA1 LEU 199 HG 0.06 -0.07 -0.35 -0.04 1.64 1.23 3kyfA1 LEU 199 HD13 -0.01 0.03 -0.06 -0.04 0.93 0.85 3kyfA1 LEU 199 HD23 0.08 0.00 -0.34 -0.04 0.89 0.59 3kyfA1 ARG 200 H -0.05 0.76 0.55 -0.55 8.46 9.17 3kyfA1 ARG 200 HA 0.05 0.14 0.93 -0.75 4.34 4.70 3kyfA1 ARG 200 HB2 0.04 0.03 -0.00 -0.04 1.90 1.92 3kyfA1 ARG 200 HB3 0.09 -0.02 -0.00 -0.04 1.80 1.83 3kyfA1 ARG 200 HG2 -0.02 0.13 -0.16 -0.04 1.67 1.57 3kyfA1 ARG 200 HG3 -0.03 -0.03 -0.15 -0.04 1.67 1.42 3kyfA1 ARG 200 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 3kyfA1 ARG 200 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 3kyfA1 HIS 201 H -0.14 0.31 0.37 -0.55 8.41 8.41 3kyfA1 HIS 201 HA 0.05 0.12 0.51 -0.75 4.63 4.56 3kyfA1 HIS 201 HB2 0.04 0.02 0.11 -0.04 3.26 3.39 3kyfA1 HIS 201 HB3 0.02 0.17 -0.12 -0.04 3.20 3.22 3kyfA1 HIS 201 HD2 -0.01 0.03 -0.12 -0.04 6.97 6.82 3kyfA1 HIS 201 HE1 0.05 0.02 -0.20 -0.04 7.75 7.58 3kyfA1 LEU 202 H 0.20 0.34 0.24 -0.55 8.37 8.61 3kyfA1 LEU 202 HA 0.21 0.31 0.68 -0.75 4.35 4.79 3kyfA1 LEU 202 HB2 0.09 0.11 0.14 -0.04 1.64 1.94 3kyfA1 LEU 202 HB3 0.05 -0.02 -0.24 -0.04 1.64 1.38 3kyfA1 LEU 202 HG 0.10 -0.04 -0.35 -0.04 1.64 1.31 3kyfA1 LEU 202 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 3kyfA1 LEU 202 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 3kyfA1 HIS 203 H 0.11 0.53 0.37 -0.55 8.41 8.88 3kyfA1 HIS 203 HA 0.13 0.06 0.55 -0.75 4.63 4.62 3kyfA1 HIS 203 HB2 0.10 0.03 0.11 -0.04 3.26 3.46 3kyfA1 HIS 203 HB3 0.11 0.13 -0.07 -0.04 3.20 3.33 3kyfA1 HIS 203 HD2 0.21 -0.06 -0.22 -0.04 6.97 6.85 3kyfA1 HIS 203 HE1 -0.18 0.02 -0.10 -0.04 7.75 7.45 3kyfA1 TYR 204 H 0.25 0.19 0.21 -0.55 8.29 8.40 3kyfA1 TYR 204 HA -0.04 0.27 1.01 -0.75 4.56 5.05 3kyfA1 TYR 204 HB2 0.01 -0.09 0.01 -0.04 3.06 2.95 3kyfA1 TYR 204 HB3 0.04 0.01 0.13 -0.04 2.98 3.12 3kyfA1 TYR 204 HD2 -0.01 0.07 -0.29 -0.04 7.15 6.88 3kyfA1 TYR 204 HE2 -0.01 0.01 -0.29 -0.04 6.85 6.53 3kyfA1 GLU 205 H -0.30 0.85 0.25 -0.55 8.60 8.85 3kyfA1 GLU 205 HA -0.16 0.16 0.94 -0.75 4.29 4.49 3kyfA1 GLU 205 HB2 0.06 0.10 0.19 -0.04 2.09 2.39 3kyfA1 GLU 205 HB3 -0.02 -0.09 0.04 -0.04 1.99 1.89 3kyfA1 GLU 205 HG2 0.12 0.04 -0.06 -0.04 2.34 2.40 3kyfA1 GLU 205 HG3 0.20 0.03 -0.21 -0.04 2.34 2.32 3kyfA1 GLU 206 H -0.39 0.26 0.03 -0.55 8.60 7.96 3kyfA1 GLU 206 HA -0.51 0.04 0.38 -0.75 4.29 3.44 3kyfA1 GLU 206 HB2 -0.06 0.03 0.07 -0.04 2.09 2.10 3kyfA1 GLU 206 HB3 0.02 0.06 0.06 -0.04 1.99 2.10 3kyfA1 GLU 206 HG2 -0.13 -0.05 0.00 -0.04 2.34 2.13 3kyfA1 GLU 206 HG3 -0.07 0.03 0.10 -0.04 2.34 2.36 3kyfA1 ARG 207 H -0.10 0.08 -0.10 -0.55 8.46 7.80 3kyfA1 ARG 207 HA -0.03 0.07 0.33 -0.75 4.34 3.96 3kyfA1 ARG 207 HB2 -0.02 0.07 -0.09 -0.04 1.90 1.82 3kyfA1 ARG 207 HB3 -0.02 0.05 0.08 -0.04 1.80 1.87 3kyfA1 ARG 207 HG2 -0.05 -0.11 -0.00 -0.04 1.67 1.48 3kyfA1 ARG 207 HG3 -0.02 0.07 0.01 -0.04 1.67 1.70 3kyfA1 ARG 207 HD2 -0.05 -0.16 0.10 -0.04 3.22 3.06 3kyfA1 ARG 207 HD3 -0.02 0.05 0.05 -0.04 3.22 3.25 3kyfA1 ILE 208 H -0.07 0.13 -0.41 -0.55 8.25 7.36 3kyfA1 ILE 208 HA -0.00 0.26 0.97 -0.75 4.18 4.65 3kyfA1 ILE 208 HB 0.02 0.03 0.12 -0.04 1.89 2.01 3kyfA1 ILE 208 HG12 0.04 -0.10 -0.04 -0.04 1.49 1.34 3kyfA1 ILE 208 HG13 -0.00 0.04 -0.24 -0.04 1.21 0.97 3kyfA1 ILE 208 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.76 3kyfA1 ILE 208 HD13 0.20 0.00 -0.06 -0.04 0.88 0.98 3kyfA1 ASN 209 H -0.08 0.42 -0.13 -0.55 8.53 8.19 3kyfA1 ASN 209 HA 0.10 -0.09 0.33 -0.75 4.76 4.34 3kyfA1 ASN 209 HB2 0.06 0.08 0.01 -0.04 2.88 2.99 3kyfA1 ASN 209 HB3 0.04 0.10 0.04 -0.04 2.79 2.93 3kyfA1 ASN 209 HD21 0.04 -0.01 0.07 -0.04 7.03 7.09 3kyfA1 ASN 209 HD22 0.04 0.07 0.11 -0.04 7.74 7.92 3kyfA1 THR 210 H -0.14 0.27 -0.02 -0.55 8.28 7.84 3kyfA1 THR 210 HA -0.05 0.30 0.88 -0.75 4.39 4.77 3kyfA1 THR 210 HB -0.17 -0.13 -0.07 -0.04 4.32 3.91 3kyfA1 THR 210 HG23 -0.93 0.00 -0.19 -0.04 1.22 0.07 3kyfA1 THR 211 H -0.09 0.72 0.31 -0.55 8.28 8.66 3kyfA1 THR 211 HA 0.01 0.18 1.12 -0.75 4.39 4.95 3kyfA1 THR 211 HB 0.07 -0.02 -0.03 -0.04 4.32 4.29 3kyfA1 THR 211 HG23 0.10 -0.15 0.14 -0.04 1.22 1.27 3kyfA1 PHE 212 H -0.08 0.55 0.40 -0.55 8.34 8.65 3kyfA1 PHE 212 HA -0.07 0.34 1.08 -0.75 4.62 5.22 3kyfA1 PHE 212 HB2 -0.26 -0.06 0.09 -0.04 3.15 2.88 3kyfA1 PHE 212 HB3 0.02 0.03 0.05 -0.04 3.06 3.12 3kyfA1 PHE 212 HD2 -0.26 0.05 -0.06 -0.04 7.28 6.96 3kyfA1 PHE 212 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.18 3kyfA1 PHE 212 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 3kyfA1 ALA 213 H 0.06 0.59 0.37 -0.55 8.40 8.86 3kyfA1 ALA 213 HA -0.08 0.30 1.04 -0.75 4.34 4.85 3kyfA1 ALA 213 HB3 0.06 -0.01 -0.09 -0.04 1.41 1.33 3kyfA1 GLY 214 H -0.64 0.65 0.41 -0.55 8.43 8.31 3kyfA1 GLY 214 HA2 -0.19 0.28 1.15 -0.51 4.01 4.73 3kyfA1 GLY 214 HA3 -0.55 0.00 0.38 -0.51 4.01 3.34 3kyfA1 VAL 215 H -0.21 0.64 0.39 -0.55 8.24 8.52 3kyfA1 VAL 215 HA -0.14 0.26 1.08 -0.75 4.13 4.59 3kyfA1 VAL 215 HB -0.21 -0.03 -0.12 -0.04 2.12 1.72 3kyfA1 VAL 215 HG13 -0.09 -0.02 -0.35 -0.04 0.97 0.47 3kyfA1 VAL 215 HG23 -0.48 0.02 -0.18 -0.04 0.95 0.28 3kyfA1 ARG 216 H -0.21 0.49 0.36 -0.55 8.46 8.54 3kyfA1 ARG 216 HA -0.36 0.18 1.02 -0.75 4.34 4.43 3kyfA1 ARG 216 HB2 -0.14 -0.04 0.02 -0.04 1.90 1.70 3kyfA1 ARG 216 HB3 -0.21 -0.03 0.18 -0.04 1.80 1.70 3kyfA1 ARG 216 HG2 -0.41 0.33 -0.10 -0.04 1.67 1.44 3kyfA1 ARG 216 HG3 -0.14 -0.02 0.09 -0.04 1.67 1.56 3kyfA1 ARG 216 HD2 -0.15 -0.06 -0.04 -0.04 3.22 2.94 3kyfA1 ARG 216 HD3 0.02 -0.00 0.00 -0.04 3.22 3.20 3kyfA1 PHE 217 H -0.38 0.50 0.28 -0.55 8.34 8.18 3kyfA1 PHE 217 HA -0.16 0.17 0.63 -0.75 4.62 4.52 3kyfA1 PHE 217 HB2 -0.06 0.03 0.01 -0.04 3.15 3.08 3kyfA1 PHE 217 HB3 -0.04 -0.04 0.03 -0.04 3.06 2.97 3kyfA1 PHE 217 HD2 -0.08 0.06 -0.26 -0.04 7.28 6.96 3kyfA1 PHE 217 HE2 -0.10 0.10 -0.19 -0.04 7.38 7.15 3kyfA1 PHE 217 HZ 0.01 0.01 -0.20 -0.04 7.32 7.10 3kyfA1 HIS 218 H 0.19 0.48 0.26 -0.55 8.41 8.80 3kyfA1 HIS 218 HA 0.08 0.08 0.70 -0.75 4.63 4.73 3kyfA1 HIS 218 HB2 0.06 -0.02 -0.15 -0.04 3.26 3.11 3kyfA1 HIS 218 HB3 0.04 -0.03 -0.07 -0.04 3.20 3.10 3kyfA1 HIS 218 HD2 0.02 -0.07 -0.27 -0.04 6.97 6.60 3kyfA1 HIS 218 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 3kyfA1 ASN 219 H 0.15 0.15 0.13 -0.55 8.53 8.41 3kyfA1 ASN 219 HA 0.07 0.03 0.34 -0.75 4.76 4.45 3kyfA1 ASN 219 HB2 0.08 0.10 -0.04 -0.04 2.88 2.97 3kyfA1 ASN 219 HB3 0.04 0.00 0.21 -0.04 2.79 3.01 3kyfA1 ASN 219 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 3kyfA1 ASN 219 HD22 0.04 0.01 -0.13 -0.04 7.74 7.63 3kyfA1 LEU 220 H 0.06 0.06 -0.13 -0.55 8.37 7.82 3kyfA1 LEU 220 HA 0.01 0.14 0.69 -0.75 4.35 4.44 3kyfA1 LEU 220 HB2 -0.00 -0.02 0.02 -0.04 1.64 1.61 3kyfA1 LEU 220 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.49 3kyfA1 LEU 220 HG 0.05 -0.07 -0.18 -0.04 1.64 1.40 3kyfA1 LEU 220 HD13 -0.27 0.01 -0.08 -0.04 0.93 0.55 3kyfA1 LEU 220 HD23 -0.10 0.02 -0.04 -0.04 0.89 0.73 3kyfA1 SER 221 H -0.00 0.13 0.20 -0.55 8.46 8.25 3kyfA1 SER 221 HA 0.01 0.17 0.49 -0.75 4.49 4.39 3kyfA1 SER 221 HB2 -0.00 -0.05 0.18 -0.04 3.95 4.04 3kyfA1 SER 221 HB3 0.00 0.16 0.17 -0.04 3.93 4.22 3kyfA1 GLY 222 H -0.00 0.19 0.19 -0.55 8.43 8.27 3kyfA1 GLY 222 HA2 -0.00 0.14 0.40 -0.51 4.01 4.04 3kyfA1 GLY 222 HA3 -0.00 0.10 0.37 -0.51 4.01 3.96 3kyfA1 GLN 223 H -0.01 0.09 -0.05 -0.55 8.47 7.96 3kyfA1 GLN 223 HA -0.01 0.10 0.37 -0.75 4.36 4.06 3kyfA1 GLN 223 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 3kyfA1 GLN 223 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 3kyfA1 GLN 223 HG2 -0.02 0.06 -0.25 -0.04 2.40 2.15 3kyfA1 GLN 223 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 3kyfA1 GLN 223 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3kyfA1 GLN 223 HE22 -0.01 0.04 -0.05 -0.04 7.69 7.63 3kyfA1 ALA 224 H -0.02 0.01 -0.34 -0.55 8.40 7.50 3kyfA1 ALA 224 HA -0.05 0.13 0.40 -0.75 4.34 4.06 3kyfA1 ALA 224 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 3kyfA1 GLN 225 H -0.04 0.50 -0.21 -0.55 8.47 8.17 3kyfA1 GLN 225 HA -0.07 0.05 0.46 -0.75 4.36 4.05 3kyfA1 GLN 225 HB2 -0.01 0.07 0.19 -0.04 2.15 2.36 3kyfA1 GLN 225 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 3kyfA1 GLN 225 HG2 -0.03 0.00 0.00 -0.04 2.40 2.34 3kyfA1 GLN 225 HG3 -0.03 0.10 -0.12 -0.04 2.39 2.31 3kyfA1 GLN 225 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 3kyfA1 GLN 225 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 3kyfA1 ARG 226 H -0.01 0.75 0.04 -0.55 8.46 8.69 3kyfA1 ARG 226 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 3kyfA1 ARG 226 HB2 -0.01 0.07 0.12 -0.04 1.90 2.04 3kyfA1 ARG 226 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.77 3kyfA1 ARG 226 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 3kyfA1 ARG 226 HG3 -0.01 0.08 0.05 -0.04 1.67 1.75 3kyfA1 ARG 226 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3kyfA1 ARG 226 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 3kyfA1 LYS 227 H -0.02 0.42 -0.38 -0.55 8.42 7.89 3kyfA1 LYS 227 HA 0.01 0.04 0.49 -0.75 4.32 4.11 3kyfA1 LYS 227 HB2 -0.02 0.10 0.14 -0.04 1.87 2.04 3kyfA1 LYS 227 HB3 -0.04 0.04 0.12 -0.04 1.79 1.88 3kyfA1 LYS 227 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 3kyfA1 LYS 227 HG3 -0.02 -0.07 0.11 -0.04 1.46 1.44 3kyfA1 LYS 227 HD2 -0.04 0.09 0.05 -0.04 1.69 1.76 3kyfA1 LYS 227 HD3 -0.02 -0.13 0.01 -0.04 1.68 1.50 3kyfA1 LYS 227 HE2 -0.03 -0.15 -0.09 -0.04 2.99 2.68 3kyfA1 LYS 227 HE3 -0.04 -0.05 -0.06 -0.04 2.99 2.80 3kyfA1 ILE 228 H -0.03 0.54 -0.03 -0.55 8.25 8.18 3kyfA1 ILE 228 HA 0.08 0.03 0.45 -0.75 4.18 3.99 3kyfA1 ILE 228 HB -0.09 0.08 0.23 -0.04 1.89 2.07 3kyfA1 ILE 228 HG12 -0.12 -0.05 -0.02 -0.04 1.49 1.26 3kyfA1 ILE 228 HG13 -0.15 0.05 0.04 -0.04 1.21 1.11 3kyfA1 ILE 228 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.74 3kyfA1 ILE 228 HD13 -0.83 -0.02 -0.09 -0.04 0.88 -0.10 3kyfA1 GLU 229 H 0.04 0.78 0.01 -0.55 8.60 8.88 3kyfA1 GLU 229 HA 0.11 -0.02 0.38 -0.75 4.29 3.99 3kyfA1 GLU 229 HB2 0.03 0.12 0.13 -0.04 2.09 2.32 3kyfA1 GLU 229 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 3kyfA1 GLU 229 HG2 0.07 -0.09 0.06 -0.04 2.34 2.34 3kyfA1 GLU 229 HG3 0.05 0.03 0.09 -0.04 2.34 2.47 3kyfA1 SER 230 H 0.08 0.55 -0.28 -0.55 8.46 8.26 3kyfA1 SER 230 HA 0.09 0.01 0.47 -0.75 4.49 4.31 3kyfA1 SER 230 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 3kyfA1 SER 230 HB3 0.03 0.08 0.15 -0.04 3.93 4.15 3kyfA1 PHE 231 H 0.25 0.40 -0.35 -0.55 8.34 8.08 3kyfA1 PHE 231 HA 0.07 0.03 0.46 -0.75 4.62 4.43 3kyfA1 PHE 231 HB2 0.04 0.12 0.11 -0.04 3.15 3.37 3kyfA1 PHE 231 HB3 0.06 0.14 0.16 -0.04 3.06 3.38 3kyfA1 PHE 231 HD2 0.05 -0.00 -0.02 -0.04 7.28 7.27 3kyfA1 PHE 231 HE2 0.04 -0.02 -0.04 -0.04 7.38 7.32 3kyfA1 PHE 231 HZ 0.03 0.05 -0.00 -0.04 7.32 7.35 3kyfA1 VAL 232 H 0.18 0.54 -0.06 -0.55 8.24 8.35 3kyfA1 VAL 232 HA -0.08 0.03 0.34 -0.75 4.13 3.66 3kyfA1 VAL 232 HB 0.13 0.09 0.13 -0.04 2.12 2.42 3kyfA1 VAL 232 HG13 0.15 -0.03 -0.09 -0.04 0.97 0.96 3kyfA1 VAL 232 HG23 0.12 0.04 -0.20 -0.04 0.95 0.86 3kyfA1 TYR 233 H 0.21 0.53 -0.28 -0.55 8.29 8.19 3kyfA1 TYR 233 HA 0.01 -0.01 0.36 -0.75 4.56 4.17 3kyfA1 TYR 233 HB2 0.03 -0.00 0.11 -0.04 3.06 3.15 3kyfA1 TYR 233 HB3 0.03 0.12 0.15 -0.04 2.98 3.25 3kyfA1 TYR 233 HD2 0.01 0.02 -0.10 -0.04 7.15 7.05 3kyfA1 TYR 233 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 3kyfA1 GLN 234 H 0.17 0.51 -0.19 -0.55 8.47 8.42 3kyfA1 GLN 234 HA -0.02 -0.01 0.51 -0.75 4.36 4.09 3kyfA1 GLN 234 HB2 0.16 0.11 0.25 -0.04 2.15 2.62 3kyfA1 GLN 234 HB3 0.09 -0.06 0.04 -0.04 2.02 2.04 3kyfA1 GLN 234 HG2 0.13 -0.06 0.05 -0.04 2.40 2.47 3kyfA1 GLN 234 HG3 0.28 -0.05 0.03 -0.04 2.39 2.60 3kyfA1 GLN 234 HE21 0.11 -0.08 -0.02 -0.04 6.97 6.93 3kyfA1 GLN 234 HE22 0.19 -0.06 0.03 -0.04 7.69 7.82 3kyfA1 LEU 235 H -0.17 0.75 -0.12 -0.55 8.37 8.28 3kyfA1 LEU 235 HA -0.15 -0.02 0.37 -0.75 4.35 3.79 3kyfA1 LEU 235 HB2 -0.20 0.13 0.12 -0.04 1.64 1.64 3kyfA1 LEU 235 HB3 -0.17 0.02 -0.05 -0.04 1.64 1.39 3kyfA1 LEU 235 HG -1.05 0.15 -0.04 -0.04 1.64 0.66 3kyfA1 LEU 235 HD13 -0.58 -0.02 -0.21 -0.04 0.93 0.08 3kyfA1 LEU 235 HD23 -0.37 -0.02 -0.01 -0.04 0.89 0.46 3kyfA1 GLN 236 H -0.12 0.38 -0.29 -0.55 8.47 7.89 3kyfA1 GLN 236 HA -0.06 0.16 0.75 -0.75 4.36 4.46 3kyfA1 GLN 236 HB2 -0.14 -0.04 0.06 -0.04 2.15 1.99 3kyfA1 GLN 236 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 3kyfA1 GLN 236 HG2 -0.06 0.25 0.14 -0.04 2.40 2.69 3kyfA1 GLN 236 HG3 -0.23 0.09 0.03 -0.04 2.39 2.24 3kyfA1 GLN 236 HE21 0.11 -0.12 -0.10 -0.04 6.97 6.81 3kyfA1 GLN 236 HE22 0.07 0.10 -0.30 -0.04 7.69 7.52 3kyfA1 ARG 237 H -0.18 0.35 -0.34 -0.55 8.46 7.74 3kyfA1 ARG 237 HA -0.20 -0.01 0.46 -0.75 4.34 3.83 3kyfA1 ARG 237 HB2 -0.10 0.28 0.24 -0.04 1.90 2.28 3kyfA1 ARG 237 HB3 -0.08 -0.10 0.02 -0.04 1.80 1.61 3kyfA1 ARG 237 HG2 -0.59 0.32 0.03 -0.04 1.67 1.39 3kyfA1 ARG 237 HG3 -0.06 -0.09 0.01 -0.04 1.67 1.49 3kyfA1 ARG 237 HD2 -0.23 -0.07 -0.01 -0.04 3.22 2.87 3kyfA1 ARG 237 HD3 -0.10 -0.04 0.05 -0.04 3.22 3.08 3kyfA1 GLU 238 H -0.07 0.34 -0.37 -0.55 8.60 7.95 3kyfA1 GLU 238 HA -0.03 0.14 0.51 -0.75 4.29 4.15 3kyfA1 GLU 238 HB2 -0.03 0.09 0.07 -0.04 2.09 2.19 3kyfA1 GLU 238 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 3kyfA1 GLU 238 HG2 -0.01 -0.02 -0.12 -0.04 2.34 2.15 3kyfA1 GLU 238 HG3 -0.02 0.14 -0.01 -0.04 2.34 2.40