============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 7 1.040 31.264 42.360 33.866 -99.200 -91.000 TRP6 7 1.020 32.173 40.214 33.374 -99.200 -91.000 HIS 13 0.900 21.304 36.766 27.204 -99.200 -91.000 HIS 17 0.900 20.565 29.854 27.170 -99.200 -91.000 TYR 27 0.840 15.297 18.865 32.431 -99.200 -91.000 TRP 29 1.040 23.550 23.047 26.604 -99.200 -91.000 TRP6 29 1.020 25.060 24.821 26.113 -99.200 -91.000 PHE 32 1.000 28.063 26.847 30.686 -99.200 -91.000 HIS 46 0.900 35.308 39.710 43.297 -99.200 -91.000 TRP 54 1.040 41.456 37.858 36.935 -99.200 -91.000 TRP6 54 1.020 41.201 38.832 34.786 -99.200 -91.000 HIS 56 0.900 35.312 30.007 33.923 -99.200 -91.000 TYR 85 0.840 24.855 22.134 38.715 -99.200 -91.000 TYR 86 0.840 33.497 26.781 33.324 -99.200 -91.000 TYR 91 0.840 33.773 20.642 27.693 -99.200 -91.000 HIS 95 0.900 28.750 13.673 33.789 -99.200 -91.000 HIS 103 0.900 25.652 10.988 33.035 -99.200 -91.000 TYR 104 0.840 24.625 17.604 34.793 -99.200 -91.000 PHE 122 1.000 26.342 38.323 48.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ufbD1 MET 1 HA 0.01 -0.04 0.24 -0.75 4.52 3.98 1ufbD1 MET 1 HB2 0.00 0.02 0.13 -0.04 2.15 2.27 1ufbD1 MET 1 HB3 -0.00 0.11 0.01 -0.04 2.03 2.11 1ufbD1 MET 1 HG2 0.01 -0.07 0.06 -0.04 2.63 2.58 1ufbD1 MET 1 HG3 -0.00 0.10 0.05 -0.04 2.56 2.66 1ufbD1 MET 1 HE3 -0.01 0.02 0.02 -0.04 2.10 2.09 1ufbD1 ASN 2 H 0.02 0.12 0.13 -0.55 8.53 8.25 1ufbD1 ASN 2 HA 0.02 -0.00 0.32 -0.75 4.76 4.34 1ufbD1 ASN 2 HB2 0.00 -0.02 0.20 -0.04 2.88 3.02 1ufbD1 ASN 2 HB3 0.00 -0.03 0.10 -0.04 2.79 2.82 1ufbD1 ASN 2 HD21 -0.03 0.38 0.19 -0.04 7.03 7.53 1ufbD1 ASN 2 HD22 -0.01 -0.14 0.05 -0.04 7.74 7.60 1ufbD1 ARG 3 H 0.05 0.07 -0.12 -0.55 8.46 7.91 1ufbD1 ARG 3 HA 0.10 -0.07 0.26 -0.75 4.34 3.88 1ufbD1 ARG 3 HB2 0.21 0.34 0.09 -0.04 1.90 2.50 1ufbD1 ARG 3 HB3 0.28 -0.08 0.14 -0.04 1.80 2.09 1ufbD1 ARG 3 HG2 0.08 -0.05 -0.03 -0.04 1.67 1.63 1ufbD1 ARG 3 HG3 0.09 0.03 -0.37 -0.04 1.67 1.38 1ufbD1 ARG 3 HD2 0.07 -0.00 -0.04 -0.04 3.22 3.20 1ufbD1 ARG 3 HD3 0.15 0.06 -0.05 -0.04 3.22 3.33 1ufbD1 ALA 4 H 0.06 0.50 -0.75 -0.55 8.40 7.66 1ufbD1 ALA 4 HA 0.09 0.05 0.39 -0.75 4.34 4.12 1ufbD1 ALA 4 HB3 0.01 0.05 0.05 -0.04 1.41 1.49 1ufbD1 ARG 5 H 0.07 0.34 -0.20 -0.55 8.46 8.12 1ufbD1 ARG 5 HA 0.06 0.10 0.36 -0.75 4.34 4.11 1ufbD1 ARG 5 HB2 0.04 -0.03 0.02 -0.04 1.90 1.88 1ufbD1 ARG 5 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 1ufbD1 ARG 5 HG2 0.03 0.13 0.05 -0.04 1.67 1.83 1ufbD1 ARG 5 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1ufbD1 ARG 5 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 1ufbD1 ARG 5 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1ufbD1 ASP 6 H 0.10 0.17 -0.39 -0.55 8.40 7.74 1ufbD1 ASP 6 HA -0.02 0.04 0.47 -0.75 4.63 4.36 1ufbD1 ASP 6 HB2 0.08 0.28 0.15 -0.04 2.71 3.18 1ufbD1 ASP 6 HB3 -0.14 -0.01 -0.01 -0.04 2.70 2.50 1ufbD1 TRP 7 H 0.36 0.51 -0.10 -0.55 7.97 8.19 1ufbD1 TRP 7 HA -0.00 -0.01 0.56 -0.75 4.62 4.42 1ufbD1 TRP 7 HB2 -0.02 0.14 0.18 -0.04 3.23 3.49 1ufbD1 TRP 7 HB3 -0.01 0.17 0.06 -0.04 3.23 3.41 1ufbD1 TRP 7 HD1 -0.03 0.32 -0.02 -0.04 7.22 7.45 1ufbD1 TRP 7 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.06 1ufbD1 TRP 7 HE3 -0.02 -0.01 0.09 -0.04 7.59 7.61 1ufbD1 TRP 7 HZ2 -0.06 -0.01 -0.01 -0.04 7.44 7.31 1ufbD1 TRP 7 HZ3 -0.03 -0.02 -0.04 -0.04 7.13 7.00 1ufbD1 TRP 7 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.08 1ufbD1 LEU 8 H 0.17 0.54 -0.08 -0.55 8.37 8.45 1ufbD1 LEU 8 HA 0.12 0.04 0.52 -0.75 4.35 4.26 1ufbD1 LEU 8 HB2 0.08 0.08 0.15 -0.04 1.64 1.90 1ufbD1 LEU 8 HB3 0.06 -0.04 -0.06 -0.04 1.64 1.56 1ufbD1 LEU 8 HG 0.04 0.08 -0.05 -0.04 1.64 1.67 1ufbD1 LEU 8 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1ufbD1 LEU 8 HD23 0.08 0.03 -0.05 -0.04 0.89 0.90 1ufbD1 GLU 9 H 0.04 0.59 -0.16 -0.55 8.60 8.53 1ufbD1 GLU 9 HA 0.03 0.01 0.49 -0.75 4.29 4.07 1ufbD1 GLU 9 HB2 -0.03 0.15 0.16 -0.04 2.09 2.33 1ufbD1 GLU 9 HB3 -0.01 -0.07 -0.01 -0.04 1.99 1.85 1ufbD1 GLU 9 HG2 0.01 -0.06 0.04 -0.04 2.34 2.30 1ufbD1 GLU 9 HG3 0.02 0.25 0.10 -0.04 2.34 2.66 1ufbD1 GLN 10 H -0.03 0.53 -0.21 -0.55 8.47 8.20 1ufbD1 GLN 10 HA -0.04 -0.01 0.47 -0.75 4.36 4.03 1ufbD1 GLN 10 HB2 -0.26 0.06 0.15 -0.04 2.15 2.07 1ufbD1 GLN 10 HB3 -0.06 0.15 0.15 -0.04 2.02 2.21 1ufbD1 GLN 10 HG2 -0.21 0.00 -0.01 -0.04 2.40 2.13 1ufbD1 GLN 10 HG3 -0.01 -0.03 -0.19 -0.04 2.39 2.12 1ufbD1 GLN 10 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 1ufbD1 GLN 10 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.65 1ufbD1 ALA 11 H 0.09 0.66 -0.22 -0.55 8.40 8.38 1ufbD1 ALA 11 HA 0.09 -0.01 0.47 -0.75 4.34 4.13 1ufbD1 ALA 11 HB3 0.10 0.05 0.10 -0.04 1.41 1.62 1ufbD1 ARG 12 H 0.07 0.59 -0.17 -0.55 8.46 8.40 1ufbD1 ARG 12 HA 0.05 -0.01 0.61 -0.75 4.34 4.24 1ufbD1 ARG 12 HB2 0.06 0.11 0.14 -0.04 1.90 2.16 1ufbD1 ARG 12 HB3 0.05 -0.08 -0.00 -0.04 1.80 1.73 1ufbD1 ARG 12 HG2 0.04 -0.06 0.02 -0.04 1.67 1.64 1ufbD1 ARG 12 HG3 0.05 0.20 0.05 -0.04 1.67 1.93 1ufbD1 ARG 12 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 1ufbD1 ARG 12 HD3 0.03 -0.04 -0.01 -0.04 3.22 3.16 1ufbD1 HIS 13 H 0.13 0.72 -0.05 -0.55 8.41 8.67 1ufbD1 HIS 13 HA 0.03 -0.01 0.55 -0.75 4.63 4.44 1ufbD1 HIS 13 HB2 -0.01 0.03 0.13 -0.04 3.26 3.38 1ufbD1 HIS 13 HB3 -0.01 0.11 0.16 -0.04 3.20 3.42 1ufbD1 HIS 13 HD2 0.01 -0.00 0.02 -0.04 6.97 6.95 1ufbD1 HIS 13 HE1 -0.06 -0.01 -0.04 -0.04 7.75 7.60 1ufbD1 ASN 14 H 0.11 0.68 -0.20 -0.55 8.53 8.57 1ufbD1 ASN 14 HA 0.06 -0.01 0.43 -0.75 4.76 4.48 1ufbD1 ASN 14 HB2 0.07 0.16 0.13 -0.04 2.88 3.19 1ufbD1 ASN 14 HB3 0.04 0.05 -0.01 -0.04 2.79 2.84 1ufbD1 ASN 14 HD21 0.05 -0.05 -0.13 -0.04 7.03 6.86 1ufbD1 ASN 14 HD22 0.06 0.13 -0.55 -0.04 7.74 7.34 1ufbD1 LEU 15 H 0.05 0.44 -0.16 -0.55 8.37 8.16 1ufbD1 LEU 15 HA 0.04 0.03 0.44 -0.75 4.35 4.10 1ufbD1 LEU 15 HB2 0.05 0.09 0.14 -0.04 1.64 1.87 1ufbD1 LEU 15 HB3 0.04 0.07 0.17 -0.04 1.64 1.88 1ufbD1 LEU 15 HG 0.03 -0.05 -0.12 -0.04 1.64 1.46 1ufbD1 LEU 15 HD13 0.04 -0.01 0.07 -0.04 0.93 0.98 1ufbD1 LEU 15 HD23 0.04 0.00 -0.04 -0.04 0.89 0.85 1ufbD1 ARG 16 H 0.01 0.64 -0.06 -0.55 8.46 8.49 1ufbD1 ARG 16 HA -0.01 -0.02 0.49 -0.75 4.34 4.04 1ufbD1 ARG 16 HB2 -0.07 0.14 0.16 -0.04 1.90 2.09 1ufbD1 ARG 16 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 1ufbD1 ARG 16 HG2 0.00 -0.06 0.05 -0.04 1.67 1.62 1ufbD1 ARG 16 HG3 0.01 0.13 0.11 -0.04 1.67 1.88 1ufbD1 ARG 16 HD2 0.02 0.01 0.02 -0.04 3.22 3.22 1ufbD1 ARG 16 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 1ufbD1 HIS 17 H -0.02 0.62 -0.24 -0.55 8.41 8.23 1ufbD1 HIS 17 HA -0.10 0.01 0.53 -0.75 4.63 4.31 1ufbD1 HIS 17 HB2 -0.21 0.08 0.11 -0.04 3.26 3.20 1ufbD1 HIS 17 HB3 -0.02 0.12 0.07 -0.04 3.20 3.32 1ufbD1 HIS 17 HD2 -0.09 0.00 0.01 -0.04 6.97 6.85 1ufbD1 HIS 17 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.58 1ufbD1 ALA 18 H 0.06 0.55 -0.26 -0.55 8.40 8.21 1ufbD1 ALA 18 HA 0.04 -0.03 0.55 -0.75 4.34 4.16 1ufbD1 ALA 18 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 1ufbD1 GLN 19 H -0.01 0.63 -0.03 -0.55 8.47 8.52 1ufbD1 GLN 19 HA 0.00 -0.01 0.45 -0.75 4.36 4.05 1ufbD1 GLN 19 HB2 -0.02 0.11 0.18 -0.04 2.15 2.38 1ufbD1 GLN 19 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1ufbD1 GLN 19 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 1ufbD1 GLN 19 HG3 0.01 0.13 0.07 -0.04 2.39 2.57 1ufbD1 GLN 19 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.90 1ufbD1 GLN 19 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 1ufbD1 GLY 20 H -0.09 0.67 -0.10 -0.55 8.43 8.37 1ufbD1 GLY 20 HA2 -0.06 0.01 0.41 -0.51 4.01 3.85 1ufbD1 GLY 20 HA3 -0.12 0.07 0.30 -0.51 4.01 3.74 1ufbD1 SER 21 H -0.20 0.60 -0.29 -0.55 8.46 8.03 1ufbD1 SER 21 HA -0.16 -0.01 0.42 -0.75 4.49 3.99 1ufbD1 SER 21 HB2 -0.03 0.11 0.15 -0.04 3.95 4.15 1ufbD1 SER 21 HB3 0.03 -0.03 -0.00 -0.04 3.93 3.88 1ufbD1 LEU 22 H 0.00 0.60 -0.21 -0.55 8.37 8.21 1ufbD1 LEU 22 HA 0.20 -0.06 0.26 -0.75 4.35 4.00 1ufbD1 LEU 22 HB2 0.07 0.06 0.07 -0.04 1.64 1.80 1ufbD1 LEU 22 HB3 0.04 0.17 0.13 -0.04 1.64 1.94 1ufbD1 LEU 22 HG 0.09 0.01 -0.15 -0.04 1.64 1.55 1ufbD1 LEU 22 HD13 0.16 -0.04 -0.02 -0.04 0.93 0.99 1ufbD1 LEU 22 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 1ufbD1 GLY 23 H -0.01 0.49 -0.19 -0.55 8.43 8.18 1ufbD1 GLY 23 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1ufbD1 GLY 23 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 1ufbD1 LEU 24 H -0.06 0.38 -0.37 -0.55 8.37 7.77 1ufbD1 LEU 24 HA -0.07 0.09 0.60 -0.75 4.35 4.22 1ufbD1 LEU 24 HB2 -0.12 0.00 0.15 -0.04 1.64 1.63 1ufbD1 LEU 24 HB3 -0.11 -0.07 0.12 -0.04 1.64 1.55 1ufbD1 LEU 24 HG -0.10 0.14 0.00 -0.04 1.64 1.65 1ufbD1 LEU 24 HD13 -0.15 -0.03 -0.05 -0.04 0.93 0.66 1ufbD1 LEU 24 HD23 -0.08 -0.01 0.01 -0.04 0.89 0.77 1ufbD1 GLY 25 H -0.08 0.56 -0.49 -0.55 8.43 7.88 1ufbD1 GLY 25 HA2 -0.43 0.00 0.32 -0.51 4.01 3.39 1ufbD1 GLY 25 HA3 -0.27 0.07 0.62 -0.51 4.01 3.93 1ufbD1 ASP 26 H -0.18 0.56 -0.14 -0.55 8.40 8.09 1ufbD1 ASP 26 HA -0.15 0.11 0.54 -0.75 4.63 4.37 1ufbD1 ASP 26 HB2 -0.06 0.04 0.17 -0.04 2.71 2.82 1ufbD1 ASP 26 HB3 0.10 -0.14 0.11 -0.04 2.70 2.72 1ufbD1 TYR 27 H -0.42 0.45 0.02 -0.55 8.29 7.79 1ufbD1 TYR 27 HA 0.03 0.05 0.12 -0.75 4.56 4.00 1ufbD1 TYR 27 HB2 0.08 0.22 -0.11 -0.04 3.06 3.21 1ufbD1 TYR 27 HB3 0.05 -0.01 -0.30 -0.04 2.98 2.68 1ufbD1 TYR 27 HD2 0.02 0.10 -0.07 -0.04 7.15 7.17 1ufbD1 TYR 27 HE2 0.01 0.08 0.06 -0.04 6.85 6.96 1ufbD1 ALA 28 H 0.12 0.21 -0.03 -0.55 8.40 8.15 1ufbD1 ALA 28 HA -0.37 0.07 0.44 -0.75 4.34 3.71 1ufbD1 ALA 28 HB3 -0.18 0.06 0.10 -0.04 1.41 1.35 1ufbD1 TRP 29 H 0.20 0.09 -0.23 -0.55 7.97 7.49 1ufbD1 TRP 29 HA 0.03 0.07 0.42 -0.75 4.62 4.39 1ufbD1 TRP 29 HB2 -0.04 0.04 0.08 -0.04 3.23 3.27 1ufbD1 TRP 29 HB3 0.06 0.03 -0.04 -0.04 3.23 3.23 1ufbD1 TRP 29 HD1 -0.08 -0.05 0.02 -0.04 7.22 7.08 1ufbD1 TRP 29 HE1 -0.11 0.00 0.02 -0.04 10.20 10.07 1ufbD1 TRP 29 HE3 0.24 -0.03 0.01 -0.04 7.59 7.77 1ufbD1 TRP 29 HZ2 -0.15 0.01 0.01 -0.04 7.44 7.26 1ufbD1 TRP 29 HZ3 0.08 0.00 -0.02 -0.04 7.13 7.15 1ufbD1 TRP 29 HH2 -0.14 0.01 -0.01 -0.04 7.19 7.01 1ufbD1 ALA 30 H 0.16 0.48 -0.23 -0.55 8.40 8.26 1ufbD1 ALA 30 HA 0.11 0.02 0.50 -0.75 4.34 4.22 1ufbD1 ALA 30 HB3 0.09 0.01 -0.02 -0.04 1.41 1.46 1ufbD1 CYS 31 H -0.08 0.52 -0.18 -0.55 8.50 8.21 1ufbD1 CYS 31 HA -0.19 -0.01 0.47 -0.75 4.58 4.09 1ufbD1 CYS 31 HB2 -0.56 0.17 0.17 -0.04 2.97 2.71 1ufbD1 CYS 31 HB3 -1.44 -0.04 -0.01 -0.04 2.97 1.45 1ufbD1 PHE 32 H -0.01 0.55 -0.09 -0.55 8.34 8.25 1ufbD1 PHE 32 HA -0.03 0.18 0.49 -0.75 4.62 4.51 1ufbD1 PHE 32 HB2 -0.38 0.02 0.08 -0.04 3.15 2.83 1ufbD1 PHE 32 HB3 -0.21 0.05 0.17 -0.04 3.06 3.02 1ufbD1 PHE 32 HD2 -0.07 0.13 0.06 -0.04 7.28 7.36 1ufbD1 PHE 32 HE2 -0.10 -0.01 0.02 -0.04 7.38 7.24 1ufbD1 PHE 32 HZ 0.02 -0.03 -0.01 -0.04 7.32 7.25 1ufbD1 ALA 33 H 0.19 0.65 -0.14 -0.55 8.40 8.54 1ufbD1 ALA 33 HA -0.09 -0.01 0.40 -0.75 4.34 3.88 1ufbD1 ALA 33 HB3 0.27 0.05 0.09 -0.04 1.41 1.77 1ufbD1 ALA 34 H 0.02 0.41 -0.41 -0.55 8.40 7.87 1ufbD1 ALA 34 HA 0.04 0.01 0.47 -0.75 4.34 4.11 1ufbD1 ALA 34 HB3 0.06 0.07 0.01 -0.04 1.41 1.52 1ufbD1 GLN 35 H 0.03 0.59 -0.09 -0.55 8.47 8.46 1ufbD1 GLN 35 HA 0.08 -0.04 0.46 -0.75 4.36 4.10 1ufbD1 GLN 35 HB2 0.20 0.07 0.13 -0.04 2.15 2.51 1ufbD1 GLN 35 HB3 0.01 0.19 0.09 -0.04 2.02 2.27 1ufbD1 GLN 35 HG2 0.09 -0.14 -0.02 -0.04 2.40 2.30 1ufbD1 GLN 35 HG3 0.19 0.01 -0.02 -0.04 2.39 2.52 1ufbD1 GLN 35 HE21 0.08 -0.05 0.01 -0.04 6.97 6.96 1ufbD1 GLN 35 HE22 0.07 0.13 0.07 -0.04 7.69 7.92 1ufbD1 GLN 36 H -0.19 0.53 -0.27 -0.55 8.47 8.00 1ufbD1 GLN 36 HA -0.02 0.00 0.47 -0.75 4.36 4.06 1ufbD1 GLN 36 HB2 -0.20 0.10 0.16 -0.04 2.15 2.17 1ufbD1 GLN 36 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.89 1ufbD1 GLN 36 HG2 -0.74 0.07 0.01 -0.04 2.40 1.70 1ufbD1 GLN 36 HG3 -0.94 -0.02 -0.05 -0.04 2.39 1.34 1ufbD1 GLN 36 HE21 0.28 -0.02 -0.03 -0.04 6.97 7.16 1ufbD1 GLN 36 HE22 0.10 0.00 -0.06 -0.04 7.69 7.69 1ufbD1 ALA 37 H 0.01 0.50 -0.24 -0.55 8.40 8.12 1ufbD1 ALA 37 HA 0.06 0.02 0.46 -0.75 4.34 4.13 1ufbD1 ALA 37 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 1ufbD1 ALA 38 H 0.05 0.54 -0.10 -0.55 8.40 8.35 1ufbD1 ALA 38 HA 0.07 0.01 0.52 -0.75 4.34 4.18 1ufbD1 ALA 38 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1ufbD1 GLU 39 H 0.06 0.66 -0.17 -0.55 8.60 8.60 1ufbD1 GLU 39 HA 0.04 -0.01 0.37 -0.75 4.29 3.93 1ufbD1 GLU 39 HB2 0.06 0.04 0.06 -0.04 2.09 2.21 1ufbD1 GLU 39 HB3 0.09 0.07 0.15 -0.04 1.99 2.26 1ufbD1 GLU 39 HG2 0.07 -0.03 -0.23 -0.04 2.34 2.11 1ufbD1 GLU 39 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.21 1ufbD1 ALA 40 H 0.13 0.61 -0.14 -0.55 8.40 8.45 1ufbD1 ALA 40 HA 0.47 0.00 0.35 -0.75 4.34 4.41 1ufbD1 ALA 40 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 1ufbD1 ALA 41 H 0.12 0.50 -0.22 -0.55 8.40 8.25 1ufbD1 ALA 41 HA 0.13 0.03 0.37 -0.75 4.34 4.11 1ufbD1 ALA 41 HB3 0.09 0.01 0.07 -0.04 1.41 1.54 1ufbD1 LEU 42 H 0.08 0.58 -0.18 -0.55 8.37 8.30 1ufbD1 LEU 42 HA 0.09 0.03 0.41 -0.75 4.35 4.12 1ufbD1 LEU 42 HB2 0.05 0.10 0.07 -0.04 1.64 1.82 1ufbD1 LEU 42 HB3 0.12 0.00 -0.10 -0.04 1.64 1.62 1ufbD1 LEU 42 HG 0.11 -0.01 -0.02 -0.04 1.64 1.68 1ufbD1 LEU 42 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1ufbD1 LEU 42 HD23 0.20 0.01 -0.08 -0.04 0.89 0.97 1ufbD1 LYS 43 H -0.03 0.60 -0.24 -0.55 8.42 8.19 1ufbD1 LYS 43 HA -0.34 -0.00 0.42 -0.75 4.32 3.65 1ufbD1 LYS 43 HB2 -0.34 0.08 0.13 -0.04 1.87 1.69 1ufbD1 LYS 43 HB3 -1.26 -0.05 0.03 -0.04 1.79 0.46 1ufbD1 LYS 43 HG2 -0.51 -0.07 -0.11 -0.04 1.46 0.73 1ufbD1 LYS 43 HG3 -0.23 0.07 -0.06 -0.04 1.46 1.21 1ufbD1 LYS 43 HD2 0.03 -0.03 -0.17 -0.04 1.69 1.48 1ufbD1 LYS 43 HD3 -0.42 -0.04 -0.05 -0.04 1.68 1.13 1ufbD1 LYS 43 HE2 -0.31 -0.05 -0.33 -0.04 2.99 2.25 1ufbD1 LYS 43 HE3 -0.18 0.07 -0.22 -0.04 2.99 2.62 1ufbD1 GLY 44 H -0.01 0.46 -0.40 -0.55 8.43 7.93 1ufbD1 GLY 44 HA2 -0.14 -0.02 0.39 -0.51 4.01 3.73 1ufbD1 GLY 44 HA3 0.08 0.07 0.30 -0.51 4.01 3.95 1ufbD1 LEU 45 H -0.01 0.45 -0.12 -0.55 8.37 8.15 1ufbD1 LEU 45 HA -0.07 0.02 0.37 -0.75 4.35 3.92 1ufbD1 LEU 45 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.59 1ufbD1 LEU 45 HB3 -0.03 0.11 0.11 -0.04 1.64 1.79 1ufbD1 LEU 45 HG -0.17 0.02 -0.21 -0.04 1.64 1.24 1ufbD1 LEU 45 HD13 -0.14 -0.01 -0.08 -0.04 0.93 0.66 1ufbD1 LEU 45 HD23 -0.13 -0.02 -0.08 -0.04 0.89 0.62 1ufbD1 HIS 46 H 0.02 0.57 -0.20 -0.55 8.41 8.25 1ufbD1 HIS 46 HA -0.11 0.02 0.35 -0.75 4.63 4.13 1ufbD1 HIS 46 HB2 -0.28 0.08 0.07 -0.04 3.26 3.08 1ufbD1 HIS 46 HB3 -0.23 -0.02 -0.33 -0.04 3.20 2.58 1ufbD1 HIS 46 HD2 -0.11 0.26 -0.12 -0.04 6.97 6.95 1ufbD1 HIS 46 HE1 -0.05 -0.02 -0.31 -0.04 7.75 7.32 1ufbD1 LEU 47 H -0.18 0.51 -0.16 -0.55 8.37 8.00 1ufbD1 LEU 47 HA -0.13 0.12 0.47 -0.75 4.35 4.06 1ufbD1 LEU 47 HB2 -0.17 0.04 0.18 -0.04 1.64 1.65 1ufbD1 LEU 47 HB3 -0.10 0.07 0.07 -0.04 1.64 1.64 1ufbD1 LEU 47 HG -0.48 0.09 0.13 -0.04 1.64 1.34 1ufbD1 LEU 47 HD13 -0.63 -0.04 -0.07 -0.04 0.93 0.15 1ufbD1 LEU 47 HD23 -0.22 0.02 0.07 -0.04 0.89 0.72 1ufbD1 ALA 48 H -0.08 0.52 -0.19 -0.55 8.40 8.11 1ufbD1 ALA 48 HA -0.04 0.03 0.43 -0.75 4.34 4.02 1ufbD1 ALA 48 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 1ufbD1 ARG 49 H -0.08 0.44 -0.33 -0.55 8.46 7.94 1ufbD1 ARG 49 HA -0.06 0.09 0.80 -0.75 4.34 4.42 1ufbD1 ARG 49 HB2 -0.12 0.08 0.14 -0.04 1.90 1.96 1ufbD1 ARG 49 HB3 -0.08 -0.11 0.21 -0.04 1.80 1.78 1ufbD1 ARG 49 HG2 -0.11 0.15 -0.00 -0.04 1.67 1.67 1ufbD1 ARG 49 HG3 -0.12 -0.08 0.02 -0.04 1.67 1.46 1ufbD1 ARG 49 HD2 -0.06 -0.09 0.05 -0.04 3.22 3.08 1ufbD1 ARG 49 HD3 -0.06 0.10 -0.10 -0.04 3.22 3.11 1ufbD1 GLY 50 H -0.05 0.50 -0.33 -0.55 8.43 8.00 1ufbD1 GLY 50 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1ufbD1 GLY 50 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.84 1ufbD1 GLN 51 H -0.05 0.66 -0.09 -0.55 8.47 8.45 1ufbD1 GLN 51 HA -0.02 0.17 1.05 -0.75 4.36 4.80 1ufbD1 GLN 51 HB2 0.08 -0.06 -0.11 -0.04 2.15 2.02 1ufbD1 GLN 51 HB3 0.07 0.02 -0.01 -0.04 2.02 2.05 1ufbD1 GLN 51 HG2 0.01 -0.04 -0.05 -0.04 2.40 2.27 1ufbD1 GLN 51 HG3 -0.03 0.12 -0.26 -0.04 2.39 2.18 1ufbD1 GLN 51 HE21 0.01 0.50 0.10 -0.04 6.97 7.54 1ufbD1 GLN 51 HE22 0.03 -0.11 0.01 -0.04 7.69 7.58 1ufbD1 VAL 52 H -0.07 0.15 0.15 -0.55 8.24 7.92 1ufbD1 VAL 52 HA -0.37 0.25 0.96 -0.75 4.13 4.21 1ufbD1 VAL 52 HB -0.58 -0.00 0.04 -0.04 2.12 1.53 1ufbD1 VAL 52 HG13 -0.10 0.01 -0.12 -0.04 0.97 0.71 1ufbD1 VAL 52 HG23 0.11 -0.02 -0.00 -0.04 0.95 1.00 1ufbD1 ALA 53 H -0.86 0.25 0.16 -0.55 8.40 7.41 1ufbD1 ALA 53 HA -0.56 0.19 0.79 -0.75 4.34 4.01 1ufbD1 ALA 53 HB3 -0.89 0.02 -0.08 -0.04 1.41 0.42 1ufbD1 TRP 54 H -0.18 0.22 0.15 -0.55 7.97 7.61 1ufbD1 TRP 54 HA -0.17 0.21 0.91 -0.75 4.62 4.81 1ufbD1 TRP 54 HB2 -0.12 -0.02 -0.06 -0.04 3.23 3.00 1ufbD1 TRP 54 HB3 -0.11 -0.04 0.06 -0.04 3.23 3.09 1ufbD1 TRP 54 HD1 -0.09 0.03 -0.11 -0.04 7.22 7.01 1ufbD1 TRP 54 HE1 -0.06 0.04 -0.15 -0.04 10.20 9.98 1ufbD1 TRP 54 HE3 -0.05 -0.05 0.02 -0.04 7.59 7.47 1ufbD1 TRP 54 HZ2 -0.03 0.01 -0.07 -0.04 7.44 7.30 1ufbD1 TRP 54 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.08 1ufbD1 TRP 54 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 1ufbD1 GLY 55 H -0.03 0.13 0.13 -0.55 8.43 8.11 1ufbD1 GLY 55 HA2 -0.30 0.02 0.34 -0.51 4.01 3.57 1ufbD1 GLY 55 HA3 -0.11 0.12 0.56 -0.51 4.01 4.07 1ufbD1 HIS 56 H -0.17 0.08 0.17 -0.55 8.41 7.95 1ufbD1 HIS 56 HA -0.16 0.29 0.83 -0.75 4.63 4.83 1ufbD1 HIS 56 HB2 -0.52 -0.01 0.03 -0.04 3.26 2.72 1ufbD1 HIS 56 HB3 -0.77 0.03 0.12 -0.04 3.20 2.54 1ufbD1 HIS 56 HD2 -0.22 0.00 -0.03 -0.04 6.97 6.67 1ufbD1 HIS 56 HE1 0.11 0.03 -0.07 -0.04 7.75 7.78 1ufbD1 SER 57 H -0.06 0.10 0.04 -0.55 8.46 8.00 1ufbD1 SER 57 HA 0.01 0.20 0.89 -0.75 4.49 4.83 1ufbD1 SER 57 HB2 0.00 0.11 0.11 -0.04 3.95 4.14 1ufbD1 SER 57 HB3 -0.01 0.05 0.20 -0.04 3.93 4.12 1ufbD1 ILE 58 H 0.01 0.28 0.17 -0.55 8.25 8.17 1ufbD1 ILE 58 HA 0.00 0.15 0.34 -0.75 4.18 3.91 1ufbD1 ILE 58 HB 0.00 0.01 0.11 -0.04 1.89 1.96 1ufbD1 ILE 58 HG12 0.03 0.04 0.04 -0.04 1.49 1.55 1ufbD1 ILE 58 HG13 0.03 0.01 -0.02 -0.04 1.21 1.19 1ufbD1 ILE 58 HG23 0.00 0.02 -0.07 -0.04 0.93 0.85 1ufbD1 ILE 58 HD13 0.03 0.04 -0.24 -0.04 0.88 0.66 1ufbD1 LEU 59 H -0.01 0.06 -0.21 -0.55 8.37 7.67 1ufbD1 LEU 59 HA -0.01 0.12 0.38 -0.75 4.35 4.08 1ufbD1 LEU 59 HB2 -0.01 0.01 0.01 -0.04 1.64 1.60 1ufbD1 LEU 59 HB3 -0.01 -0.05 0.02 -0.04 1.64 1.56 1ufbD1 LEU 59 HG -0.01 0.03 -0.11 -0.04 1.64 1.52 1ufbD1 LEU 59 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 1ufbD1 LEU 59 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 1ufbD1 ASP 60 H -0.01 0.03 -0.16 -0.55 8.40 7.72 1ufbD1 ASP 60 HA 0.01 0.08 0.49 -0.75 4.63 4.46 1ufbD1 ASP 60 HB2 -0.02 0.02 0.07 -0.04 2.71 2.75 1ufbD1 ASP 60 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.66 1ufbD1 LEU 61 H -0.01 0.46 -0.26 -0.55 8.37 8.01 1ufbD1 LEU 61 HA 0.00 0.06 0.30 -0.75 4.35 3.96 1ufbD1 LEU 61 HB2 0.02 -0.01 0.04 -0.04 1.64 1.64 1ufbD1 LEU 61 HB3 0.07 -0.01 -0.14 -0.04 1.64 1.53 1ufbD1 LEU 61 HG -0.09 0.03 -0.10 -0.04 1.64 1.44 1ufbD1 LEU 61 HD13 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1ufbD1 LEU 61 HD23 -0.35 0.01 -0.18 -0.04 0.89 0.32 1ufbD1 LEU 62 H 0.03 0.40 -0.30 -0.55 8.37 7.95 1ufbD1 LEU 62 HA 0.06 0.10 0.56 -0.75 4.35 4.32 1ufbD1 LEU 62 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1ufbD1 LEU 62 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.46 1ufbD1 LEU 62 HG -0.02 0.09 -0.00 -0.04 1.64 1.67 1ufbD1 LEU 62 HD13 -0.11 -0.04 -0.20 -0.04 0.93 0.54 1ufbD1 LEU 62 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 1ufbD1 ALA 63 H 0.02 0.46 -0.07 -0.55 8.40 8.26 1ufbD1 ALA 63 HA 0.01 0.04 0.35 -0.75 4.34 3.98 1ufbD1 ALA 63 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 1ufbD1 ASP 64 H 0.08 0.36 -0.43 -0.55 8.40 7.87 1ufbD1 ASP 64 HA 0.05 0.05 0.45 -0.75 4.63 4.43 1ufbD1 ASP 64 HB2 0.19 0.07 -0.01 -0.04 2.71 2.92 1ufbD1 ASP 64 HB3 0.13 -0.06 0.07 -0.04 2.70 2.80 1ufbD1 LEU 65 H 0.02 0.29 -0.44 -0.55 8.37 7.69 1ufbD1 LEU 65 HA -0.27 0.02 0.45 -0.75 4.35 3.80 1ufbD1 LEU 65 HB2 -0.01 0.10 0.03 -0.04 1.64 1.72 1ufbD1 LEU 65 HB3 -0.08 -0.02 0.02 -0.04 1.64 1.53 1ufbD1 LEU 65 HG -0.06 0.21 0.12 -0.04 1.64 1.87 1ufbD1 LEU 65 HD13 0.15 -0.04 -0.02 -0.04 0.93 0.99 1ufbD1 LEU 65 HD23 -0.47 -0.02 -0.06 -0.04 0.89 0.30 1ufbD1 PRO 66 HA -0.02 0.03 0.40 -0.51 4.44 4.34 1ufbD1 PRO 66 HB2 -0.04 -0.08 -0.02 -0.04 2.28 2.10 1ufbD1 PRO 66 HB3 -0.03 -0.01 0.11 -0.04 2.02 2.05 1ufbD1 PRO 66 HG2 -0.08 0.06 0.09 -0.04 2.03 2.06 1ufbD1 PRO 66 HG3 -0.06 0.10 0.11 -0.04 2.03 2.14 1ufbD1 PRO 66 HD2 -0.13 0.07 0.16 -0.04 3.68 3.73 1ufbD1 PRO 66 HD3 -0.19 0.17 0.22 -0.04 3.65 3.80 1ufbD1 GLU 67 H -0.01 0.09 0.18 -0.55 8.60 8.31 1ufbD1 GLU 67 HA -0.00 0.21 0.29 -0.75 4.29 4.04 1ufbD1 GLU 67 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 1ufbD1 GLU 67 HB3 -0.00 0.03 0.15 -0.04 1.99 2.12 1ufbD1 GLU 67 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.33 1ufbD1 GLU 67 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 1ufbD1 ASP 68 H -0.02 0.03 -0.28 -0.55 8.40 7.58 1ufbD1 ASP 68 HA -0.01 0.05 0.35 -0.75 4.63 4.27 1ufbD1 ASP 68 HB2 -0.02 0.00 0.09 -0.04 2.71 2.74 1ufbD1 ASP 68 HB3 -0.01 -0.05 0.06 -0.04 2.70 2.66 1ufbD1 VAL 69 H -0.01 0.58 -0.60 -0.55 8.24 7.67 1ufbD1 VAL 69 HA -0.01 0.06 0.77 -0.75 4.13 4.20 1ufbD1 VAL 69 HB 0.01 0.14 0.00 -0.04 2.12 2.23 1ufbD1 VAL 69 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.76 1ufbD1 VAL 69 HG23 -0.07 -0.03 -0.08 -0.04 0.95 0.73 1ufbD1 ASP 70 H 0.04 0.15 0.12 -0.55 8.40 8.17 1ufbD1 ASP 70 HA 0.05 0.12 0.61 -0.75 4.63 4.66 1ufbD1 ASP 70 HB2 0.04 0.04 0.14 -0.04 2.71 2.90 1ufbD1 ASP 70 HB3 0.08 -0.06 0.01 -0.04 2.70 2.70 1ufbD1 VAL 71 H 0.04 0.22 0.11 -0.55 8.24 8.06 1ufbD1 VAL 71 HA 0.01 0.23 0.85 -0.75 4.13 4.47 1ufbD1 VAL 71 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1ufbD1 VAL 71 HG13 -0.22 -0.01 -0.17 -0.04 0.97 0.53 1ufbD1 VAL 71 HG23 0.09 0.09 -0.15 -0.04 0.95 0.93 1ufbD1 PRO 72 HA -0.02 0.08 0.45 -0.51 4.44 4.44 1ufbD1 PRO 72 HB2 -0.07 -0.15 0.04 -0.04 2.28 2.05 1ufbD1 PRO 72 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 1ufbD1 PRO 72 HG2 0.02 0.06 0.07 -0.04 2.03 2.15 1ufbD1 PRO 72 HG3 0.03 0.09 0.04 -0.04 2.03 2.15 1ufbD1 PRO 72 HD2 -0.26 0.05 0.21 -0.04 3.68 3.63 1ufbD1 PRO 72 HD3 0.11 0.50 0.21 -0.04 3.65 4.43 1ufbD1 GLU 73 H -0.03 0.20 0.20 -0.55 8.60 8.43 1ufbD1 GLU 73 HA -0.04 0.13 0.34 -0.75 4.29 3.97 1ufbD1 GLU 73 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1ufbD1 GLU 73 HB3 -0.02 -0.01 0.14 -0.04 1.99 2.06 1ufbD1 GLU 73 HG2 -0.01 0.05 0.01 -0.04 2.34 2.34 1ufbD1 GLU 73 HG3 -0.02 -0.05 -0.11 -0.04 2.34 2.11 1ufbD1 ASP 74 H -0.04 0.12 -0.27 -0.55 8.40 7.66 1ufbD1 ASP 74 HA -0.03 0.12 0.44 -0.75 4.63 4.41 1ufbD1 ASP 74 HB2 -0.02 0.03 0.09 -0.04 2.71 2.77 1ufbD1 ASP 74 HB3 -0.02 0.02 0.05 -0.04 2.70 2.71 1ufbD1 LEU 75 H -0.10 0.45 -0.34 -0.55 8.37 7.83 1ufbD1 LEU 75 HA -0.10 0.08 0.54 -0.75 4.35 4.12 1ufbD1 LEU 75 HB2 -0.28 0.18 0.01 -0.04 1.64 1.51 1ufbD1 LEU 75 HB3 -0.29 -0.00 -0.04 -0.04 1.64 1.27 1ufbD1 LEU 75 HG -0.22 -0.05 0.01 -0.04 1.64 1.34 1ufbD1 LEU 75 HD13 -0.92 0.02 0.01 -0.04 0.93 0.00 1ufbD1 LEU 75 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 1ufbD1 VAL 76 H -0.09 0.31 -0.16 -0.55 8.24 7.75 1ufbD1 VAL 76 HA -0.06 0.06 0.45 -0.75 4.13 3.83 1ufbD1 VAL 76 HB -0.04 0.12 0.13 -0.04 2.12 2.28 1ufbD1 VAL 76 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 1ufbD1 VAL 76 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1ufbD1 GLU 77 H -0.04 0.48 -0.19 -0.55 8.60 8.31 1ufbD1 GLU 77 HA -0.03 0.04 0.48 -0.75 4.29 4.03 1ufbD1 GLU 77 HB2 -0.02 0.06 0.14 -0.04 2.09 2.23 1ufbD1 GLU 77 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1ufbD1 GLU 77 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1ufbD1 GLU 77 HG3 -0.02 0.00 0.03 -0.04 2.34 2.31 1ufbD1 ALA 78 H -0.04 0.48 -0.23 -0.55 8.40 8.07 1ufbD1 ALA 78 HA -0.01 0.01 0.47 -0.75 4.34 4.06 1ufbD1 ALA 78 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 1ufbD1 ALA 79 H -0.04 0.54 -0.35 -0.55 8.40 8.01 1ufbD1 ALA 79 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 1ufbD1 ALA 79 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1ufbD1 LYS 80 H -0.03 0.47 -0.23 -0.55 8.42 8.07 1ufbD1 LYS 80 HA -0.03 -0.03 0.42 -0.75 4.32 3.92 1ufbD1 LYS 80 HB2 -0.03 0.16 0.14 -0.04 1.87 2.10 1ufbD1 LYS 80 HB3 -0.03 -0.03 0.03 -0.04 1.79 1.72 1ufbD1 LYS 80 HG2 -0.02 -0.08 0.04 -0.04 1.46 1.36 1ufbD1 LYS 80 HG3 -0.03 0.23 0.13 -0.04 1.46 1.76 1ufbD1 LYS 80 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1ufbD1 LYS 80 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1ufbD1 LYS 80 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1ufbD1 LYS 80 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1ufbD1 VAL 81 H -0.05 0.35 -0.26 -0.55 8.24 7.73 1ufbD1 VAL 81 HA -0.14 0.06 0.44 -0.75 4.13 3.74 1ufbD1 VAL 81 HB -0.03 0.13 0.17 -0.04 2.12 2.34 1ufbD1 VAL 81 HG13 -0.06 -0.02 -0.14 -0.04 0.97 0.71 1ufbD1 VAL 81 HG23 -0.02 0.04 0.04 -0.04 0.95 0.96 1ufbD1 LEU 82 H -0.06 0.61 0.01 -0.55 8.37 8.38 1ufbD1 LEU 82 HA -0.09 0.04 0.39 -0.75 4.35 3.94 1ufbD1 LEU 82 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 1ufbD1 LEU 82 HB3 0.08 -0.05 0.04 -0.04 1.64 1.67 1ufbD1 LEU 82 HG 0.06 0.09 0.05 -0.04 1.64 1.79 1ufbD1 LEU 82 HD13 0.05 -0.02 -0.16 -0.04 0.93 0.76 1ufbD1 LEU 82 HD23 0.23 0.00 -0.05 -0.04 0.89 1.03 1ufbD1 ASP 83 H -0.06 0.55 -0.33 -0.55 8.40 8.02 1ufbD1 ASP 83 HA 0.05 0.03 0.49 -0.75 4.63 4.45 1ufbD1 ASP 83 HB2 -0.02 0.20 0.15 -0.04 2.71 3.00 1ufbD1 ASP 83 HB3 0.02 -0.06 0.12 -0.04 2.70 2.74 1ufbD1 LYS 84 H -0.21 0.51 -0.38 -0.55 8.42 7.78 1ufbD1 LYS 84 HA 0.02 0.06 0.67 -0.75 4.32 4.31 1ufbD1 LYS 84 HB2 -0.31 0.15 0.10 -0.04 1.87 1.77 1ufbD1 LYS 84 HB3 -0.00 -0.05 0.18 -0.04 1.79 1.88 1ufbD1 LYS 84 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.39 1ufbD1 LYS 84 HG3 -0.09 0.19 0.12 -0.04 1.46 1.63 1ufbD1 LYS 84 HD2 -0.10 0.00 0.07 -0.04 1.69 1.63 1ufbD1 LYS 84 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 1ufbD1 LYS 84 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1ufbD1 LYS 84 HE3 -0.05 0.07 -0.01 -0.04 2.99 2.96 1ufbD1 TYR 85 H 0.05 0.58 -0.47 -0.55 8.29 7.90 1ufbD1 TYR 85 HA 0.05 0.13 0.81 -0.75 4.56 4.80 1ufbD1 TYR 85 HB2 0.07 0.20 0.09 -0.04 3.06 3.38 1ufbD1 TYR 85 HB3 0.03 -0.08 -0.18 -0.04 2.98 2.72 1ufbD1 TYR 85 HD2 0.11 0.05 -0.10 -0.04 7.15 7.17 1ufbD1 TYR 85 HE2 0.21 -0.03 -0.08 -0.04 6.85 6.92 1ufbD1 TYR 86 H 0.27 0.28 -0.14 -0.55 8.29 8.15 1ufbD1 TYR 86 HA 0.29 0.12 0.51 -0.75 4.56 4.72 1ufbD1 TYR 86 HB2 0.11 0.05 0.13 -0.04 3.06 3.31 1ufbD1 TYR 86 HB3 0.10 0.02 0.18 -0.04 2.98 3.23 1ufbD1 TYR 86 HD2 0.07 0.01 -0.01 -0.04 7.15 7.17 1ufbD1 TYR 86 HE2 -0.10 -0.00 -0.04 -0.04 6.85 6.66 1ufbD1 ILE 87 H 0.13 0.14 -0.04 -0.55 8.25 7.92 1ufbD1 ILE 87 HA -0.16 0.21 0.83 -0.75 4.18 4.31 1ufbD1 ILE 87 HB 0.10 0.03 0.11 -0.04 1.89 2.09 1ufbD1 ILE 87 HG12 -0.03 -0.00 -0.02 -0.04 1.49 1.40 1ufbD1 ILE 87 HG13 -0.20 -0.01 -0.19 -0.04 1.21 0.77 1ufbD1 ILE 87 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 1ufbD1 ILE 87 HD13 0.14 0.00 -0.03 -0.04 0.88 0.95 1ufbD1 PRO 88 HA 0.11 0.08 0.37 -0.51 4.44 4.49 1ufbD1 PRO 88 HB2 0.29 0.18 0.08 -0.04 2.28 2.80 1ufbD1 PRO 88 HB3 0.07 0.08 0.10 -0.04 2.02 2.22 1ufbD1 PRO 88 HG2 0.06 0.09 0.14 -0.04 2.03 2.28 1ufbD1 PRO 88 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1ufbD1 PRO 88 HD2 0.13 0.23 -0.11 -0.04 3.68 3.90 1ufbD1 PRO 88 HD3 0.09 -0.02 0.17 -0.04 3.65 3.86 1ufbD1 THR 89 H -0.07 0.16 -0.59 -0.55 8.28 7.24 1ufbD1 THR 89 HA -0.58 0.11 0.37 -0.75 4.39 3.53 1ufbD1 THR 89 HB -0.53 -0.07 -0.13 -0.04 4.32 3.54 1ufbD1 THR 89 HG23 -0.61 -0.04 -0.00 -0.04 1.22 0.53 1ufbD1 ARG 90 H -0.33 0.44 -0.25 -0.55 8.46 7.77 1ufbD1 ARG 90 HA -0.58 0.10 0.82 -0.75 4.34 3.93 1ufbD1 ARG 90 HB2 -0.99 0.11 0.07 -0.04 1.90 1.04 1ufbD1 ARG 90 HB3 -1.04 -0.06 0.06 -0.04 1.80 0.72 1ufbD1 ARG 90 HG2 -1.55 -0.04 -0.12 -0.04 1.67 -0.07 1ufbD1 ARG 90 HG3 -1.10 -0.01 -0.24 -0.04 1.67 0.28 1ufbD1 ARG 90 HD2 -1.07 -0.05 -0.00 -0.04 3.22 2.06 1ufbD1 ARG 90 HD3 -2.26 -0.03 -0.02 -0.04 3.22 0.87 1ufbD1 TYR 91 H -0.05 0.33 -0.01 -0.55 8.29 8.01 1ufbD1 TYR 91 HA -0.04 0.28 1.03 -0.75 4.56 5.07 1ufbD1 TYR 91 HB2 -0.06 0.05 0.02 -0.04 3.06 3.03 1ufbD1 TYR 91 HB3 -0.03 -0.09 -0.06 -0.04 2.98 2.75 1ufbD1 TYR 91 HD2 -0.12 0.03 0.02 -0.04 7.15 7.04 1ufbD1 TYR 91 HE2 -0.17 0.01 -0.02 -0.04 6.85 6.63 1ufbD1 PRO 92 HA 0.21 0.12 0.22 -0.51 4.44 4.48 1ufbD1 PRO 92 HB2 0.09 0.04 0.03 -0.04 2.28 2.40 1ufbD1 PRO 92 HB3 0.10 0.25 0.13 -0.04 2.02 2.46 1ufbD1 PRO 92 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 1ufbD1 PRO 92 HG3 0.05 -0.20 0.16 -0.04 2.03 2.00 1ufbD1 PRO 92 HD2 0.15 0.09 0.21 -0.04 3.68 4.09 1ufbD1 PRO 92 HD3 0.03 0.34 0.37 -0.04 3.65 4.36 1ufbD1 ASP 93 H 0.12 0.06 -0.30 -0.55 8.40 7.73 1ufbD1 ASP 93 HA 0.05 0.25 0.38 -0.75 4.63 4.56 1ufbD1 ASP 93 HB2 0.01 0.03 0.12 -0.04 2.71 2.83 1ufbD1 ASP 93 HB3 0.03 -0.02 0.04 -0.04 2.70 2.71 1ufbD1 ALA 94 H 0.09 0.43 -0.48 -0.55 8.40 7.89 1ufbD1 ALA 94 HA -0.09 0.07 0.65 -0.75 4.34 4.22 1ufbD1 ALA 94 HB3 -0.11 0.00 0.07 -0.04 1.41 1.33 1ufbD1 HIS 95 H 0.05 0.49 -0.19 -0.55 8.41 8.22 1ufbD1 HIS 95 HA -0.12 0.15 0.88 -0.75 4.63 4.78 1ufbD1 HIS 95 HB2 -0.05 0.13 -0.05 -0.04 3.26 3.25 1ufbD1 HIS 95 HB3 -0.49 -0.04 0.08 -0.04 3.20 2.70 1ufbD1 HIS 95 HD2 0.08 -0.03 -0.16 -0.04 6.97 6.82 1ufbD1 HIS 95 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.67 1ufbD1 PRO 96 HA 0.02 0.12 0.55 -0.51 4.44 4.63 1ufbD1 PRO 96 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 1ufbD1 PRO 96 HB3 0.01 0.00 0.09 -0.04 2.02 2.07 1ufbD1 PRO 96 HG2 0.03 0.02 0.11 -0.04 2.03 2.15 1ufbD1 PRO 96 HG3 0.00 0.00 0.08 -0.04 2.03 2.07 1ufbD1 PRO 96 HD2 -0.08 0.11 0.25 -0.04 3.68 3.92 1ufbD1 PRO 96 HD3 -0.04 0.12 0.10 -0.04 3.65 3.79 1ufbD1 ALA 97 H 0.12 0.29 -0.02 -0.55 8.40 8.24 1ufbD1 ALA 97 HA 0.08 0.12 0.62 -0.75 4.34 4.41 1ufbD1 ALA 97 HB3 0.07 -0.01 -0.06 -0.04 1.41 1.37 1ufbD1 GLY 98 H 0.07 0.05 0.10 -0.55 8.43 8.10 1ufbD1 GLY 98 HA2 0.03 -0.03 0.33 -0.51 4.01 3.84 1ufbD1 GLY 98 HA3 0.03 0.11 0.44 -0.51 4.01 4.09 1ufbD1 PRO 99 HA 0.05 0.12 0.54 -0.51 4.44 4.63 1ufbD1 PRO 99 HB2 0.01 -0.12 0.08 -0.04 2.28 2.21 1ufbD1 PRO 99 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 1ufbD1 PRO 99 HG2 -0.04 -0.13 0.01 -0.04 2.03 1.84 1ufbD1 PRO 99 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 1ufbD1 PRO 99 HD2 -0.03 0.11 0.23 -0.04 3.68 3.95 1ufbD1 PRO 99 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 1ufbD1 ALA 100 H 0.04 0.14 -0.01 -0.55 8.40 8.03 1ufbD1 ALA 100 HA 0.03 0.20 0.26 -0.75 4.34 4.07 1ufbD1 ALA 100 HB3 0.08 0.07 -0.49 -0.04 1.41 1.03 1ufbD1 ALA 101 H 0.01 0.02 -0.17 -0.55 8.40 7.71 1ufbD1 ALA 101 HA 0.06 0.07 0.24 -0.75 4.34 3.96 1ufbD1 ALA 101 HB3 0.03 0.00 0.07 -0.04 1.41 1.48 1ufbD1 ARG 102 H -0.09 0.19 -0.43 -0.55 8.46 7.57 1ufbD1 ARG 102 HA -0.05 0.12 0.51 -0.75 4.34 4.18 1ufbD1 ARG 102 HB2 -0.14 -0.01 0.15 -0.04 1.90 1.86 1ufbD1 ARG 102 HB3 -0.11 -0.07 0.07 -0.04 1.80 1.65 1ufbD1 ARG 102 HG2 -0.44 0.21 -0.03 -0.04 1.67 1.37 1ufbD1 ARG 102 HG3 -0.64 0.03 -0.23 -0.04 1.67 0.78 1ufbD1 ARG 102 HD2 -0.14 -0.03 0.01 -0.04 3.22 3.02 1ufbD1 ARG 102 HD3 -0.12 -0.06 0.05 -0.04 3.22 3.05 1ufbD1 HIS 103 H -0.07 0.51 -0.41 -0.55 8.41 7.91 1ufbD1 HIS 103 HA -0.16 0.13 0.71 -0.75 4.63 4.55 1ufbD1 HIS 103 HB2 -0.59 0.17 0.08 -0.04 3.26 2.89 1ufbD1 HIS 103 HB3 -0.38 -0.07 0.18 -0.04 3.20 2.88 1ufbD1 HIS 103 HD2 -0.58 0.07 0.06 -0.04 6.97 6.47 1ufbD1 HIS 103 HE1 -0.01 -0.08 -0.01 -0.04 7.75 7.60 1ufbD1 TYR 104 H 0.13 0.35 -0.30 -0.55 8.29 7.92 1ufbD1 TYR 104 HA 0.07 0.14 0.98 -0.75 4.56 4.99 1ufbD1 TYR 104 HB2 0.06 -0.08 -0.02 -0.04 3.06 2.98 1ufbD1 TYR 104 HB3 0.02 -0.02 -0.19 -0.04 2.98 2.75 1ufbD1 TYR 104 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 1ufbD1 TYR 104 HE2 0.22 0.11 -0.10 -0.04 6.85 7.04 1ufbD1 THR 105 H 0.04 0.11 0.14 -0.55 8.28 8.02 1ufbD1 THR 105 HA 0.03 0.33 0.87 -0.75 4.39 4.87 1ufbD1 THR 105 HB -0.08 -0.04 0.15 -0.04 4.32 4.32 1ufbD1 THR 105 HG23 -0.02 0.07 -0.08 -0.04 1.22 1.16 1ufbD1 ARG 106 H -0.44 0.24 0.19 -0.55 8.46 7.90 1ufbD1 ARG 106 HA -1.28 0.12 0.40 -0.75 4.34 2.83 1ufbD1 ARG 106 HB2 -0.71 0.10 0.17 -0.04 1.90 1.41 1ufbD1 ARG 106 HB3 -0.29 -0.02 0.13 -0.04 1.80 1.58 1ufbD1 ARG 106 HG2 -0.21 -0.05 -0.11 -0.04 1.67 1.26 1ufbD1 ARG 106 HG3 -0.31 0.06 0.06 -0.04 1.67 1.43 1ufbD1 ARG 106 HD2 -0.03 0.04 0.03 -0.04 3.22 3.22 1ufbD1 ARG 106 HD3 -0.08 -0.02 -0.02 -0.04 3.22 3.06 1ufbD1 LEU 107 H -0.16 0.11 -0.08 -0.55 8.37 7.70 1ufbD1 LEU 107 HA -0.07 0.12 0.45 -0.75 4.35 4.10 1ufbD1 LEU 107 HB2 -0.05 0.04 0.10 -0.04 1.64 1.68 1ufbD1 LEU 107 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 1ufbD1 LEU 107 HG -0.00 -0.01 -0.15 -0.04 1.64 1.43 1ufbD1 LEU 107 HD13 -0.02 0.01 0.03 -0.04 0.93 0.91 1ufbD1 LEU 107 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1ufbD1 GLU 108 H -0.05 0.05 -0.28 -0.55 8.60 7.77 1ufbD1 GLU 108 HA 0.07 0.07 0.35 -0.75 4.29 4.02 1ufbD1 GLU 108 HB2 0.04 0.01 0.16 -0.04 2.09 2.26 1ufbD1 GLU 108 HB3 0.10 0.07 -0.06 -0.04 1.99 2.06 1ufbD1 GLU 108 HG2 0.17 0.05 0.04 -0.04 2.34 2.56 1ufbD1 GLU 108 HG3 0.05 -0.06 0.06 -0.04 2.34 2.35 1ufbD1 ALA 109 H -0.08 0.46 -0.20 -0.55 8.40 8.03 1ufbD1 ALA 109 HA -0.04 0.03 0.35 -0.75 4.34 3.93 1ufbD1 ALA 109 HB3 0.03 0.02 0.03 -0.04 1.41 1.46 1ufbD1 GLU 110 H -0.06 0.64 -0.08 -0.55 8.60 8.56 1ufbD1 GLU 110 HA 0.00 0.03 0.44 -0.75 4.29 4.01 1ufbD1 GLU 110 HB2 -0.03 0.08 0.21 -0.04 2.09 2.32 1ufbD1 GLU 110 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.91 1ufbD1 GLU 110 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.29 1ufbD1 GLU 110 HG3 -0.05 0.07 0.06 -0.04 2.34 2.37 1ufbD1 GLU 111 H 0.02 0.66 -0.09 -0.55 8.60 8.64 1ufbD1 GLU 111 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1ufbD1 GLU 111 HB2 0.07 0.10 0.16 -0.04 2.09 2.38 1ufbD1 GLU 111 HB3 0.06 -0.05 0.03 -0.04 1.99 2.00 1ufbD1 GLU 111 HG2 0.02 -0.04 0.02 -0.04 2.34 2.30 1ufbD1 GLU 111 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 1ufbD1 ALA 112 H 0.07 0.62 -0.14 -0.55 8.40 8.40 1ufbD1 ALA 112 HA 0.18 -0.02 0.39 -0.75 4.34 4.13 1ufbD1 ALA 112 HB3 0.06 0.04 0.10 -0.04 1.41 1.56 1ufbD1 LEU 113 H 0.04 0.52 -0.22 -0.55 8.37 8.16 1ufbD1 LEU 113 HA 0.04 0.01 0.43 -0.75 4.35 4.08 1ufbD1 LEU 113 HB2 0.03 0.15 0.15 -0.04 1.64 1.93 1ufbD1 LEU 113 HB3 0.03 -0.06 -0.00 -0.04 1.64 1.57 1ufbD1 LEU 113 HG 0.03 0.25 0.02 -0.04 1.64 1.89 1ufbD1 LEU 113 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.85 1ufbD1 LEU 113 HD23 0.03 -0.01 -0.17 -0.04 0.89 0.69 1ufbD1 ASP 114 H 0.04 0.51 -0.14 -0.55 8.40 8.26 1ufbD1 ASP 114 HA 0.03 0.01 0.43 -0.75 4.63 4.35 1ufbD1 ASP 114 HB2 0.03 0.16 0.17 -0.04 2.71 3.03 1ufbD1 ASP 114 HB3 0.03 -0.07 -0.01 -0.04 2.70 2.61 1ufbD1 LEU 115 H 0.06 0.57 -0.11 -0.55 8.37 8.34 1ufbD1 LEU 115 HA 0.03 -0.01 0.48 -0.75 4.35 4.10 1ufbD1 LEU 115 HB2 0.08 0.10 0.16 -0.04 1.64 1.95 1ufbD1 LEU 115 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1ufbD1 LEU 115 HG 0.06 0.33 0.06 -0.04 1.64 2.05 1ufbD1 LEU 115 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 1ufbD1 LEU 115 HD23 0.02 -0.03 0.02 -0.04 0.89 0.86 1ufbD1 ALA 116 H 0.06 0.68 -0.04 -0.55 8.40 8.56 1ufbD1 ALA 116 HA 0.05 -0.02 0.47 -0.75 4.34 4.08 1ufbD1 ALA 116 HB3 0.06 0.03 0.16 -0.04 1.41 1.61 1ufbD1 GLN 117 H 0.04 0.56 -0.22 -0.55 8.47 8.31 1ufbD1 GLN 117 HA 0.05 -0.01 0.48 -0.75 4.36 4.12 1ufbD1 GLN 117 HB2 0.03 0.13 0.17 -0.04 2.15 2.44 1ufbD1 GLN 117 HB3 0.03 -0.06 0.03 -0.04 2.02 1.98 1ufbD1 GLN 117 HG2 0.03 -0.08 0.03 -0.04 2.40 2.34 1ufbD1 GLN 117 HG3 0.04 0.49 0.13 -0.04 2.39 3.00 1ufbD1 GLN 117 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1ufbD1 GLN 117 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1ufbD1 LYS 118 H 0.04 0.56 -0.11 -0.55 8.42 8.35 1ufbD1 LYS 118 HA 0.04 -0.01 0.45 -0.75 4.32 4.05 1ufbD1 LYS 118 HB2 0.02 0.12 0.19 -0.04 1.87 2.16 1ufbD1 LYS 118 HB3 0.02 0.14 0.18 -0.04 1.79 2.08 1ufbD1 LYS 118 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.28 1ufbD1 LYS 118 HG3 0.02 -0.03 0.04 -0.04 1.46 1.45 1ufbD1 LYS 118 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 1ufbD1 LYS 118 HD3 -0.01 -0.08 -0.07 -0.04 1.68 1.49 1ufbD1 LYS 118 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1ufbD1 LYS 118 HE3 0.02 0.09 -0.03 -0.04 2.99 3.02 1ufbD1 ILE 119 H 0.04 0.50 -0.19 -0.55 8.25 8.06 1ufbD1 ILE 119 HA 0.06 0.00 0.43 -0.75 4.18 3.93 1ufbD1 ILE 119 HB 0.05 0.11 0.20 -0.04 1.89 2.22 1ufbD1 ILE 119 HG12 0.00 0.07 0.04 -0.04 1.49 1.56 1ufbD1 ILE 119 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.11 1ufbD1 ILE 119 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 1ufbD1 ILE 119 HD13 -0.08 0.00 -0.02 -0.04 0.88 0.74 1ufbD1 LEU 120 H 0.07 0.63 -0.06 -0.55 8.37 8.47 1ufbD1 LEU 120 HA 0.09 0.00 0.34 -0.75 4.35 4.02 1ufbD1 LEU 120 HB2 0.06 0.10 0.16 -0.04 1.64 1.92 1ufbD1 LEU 120 HB3 0.06 -0.03 -0.07 -0.04 1.64 1.56 1ufbD1 LEU 120 HG 0.07 -0.04 0.01 -0.04 1.64 1.65 1ufbD1 LEU 120 HD13 0.07 0.03 -0.12 -0.04 0.93 0.87 1ufbD1 LEU 120 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 1ufbD1 ALA 121 H 0.08 0.56 -0.26 -0.55 8.40 8.24 1ufbD1 ALA 121 HA 0.05 0.01 0.44 -0.75 4.34 4.08 1ufbD1 ALA 121 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1ufbD1 PHE 122 H 0.22 0.49 -0.14 -0.55 8.34 8.36 1ufbD1 PHE 122 HA 0.00 0.00 0.51 -0.75 4.62 4.37 1ufbD1 PHE 122 HB2 0.00 -0.05 0.14 -0.04 3.15 3.21 1ufbD1 PHE 122 HB3 0.01 0.14 0.24 -0.04 3.06 3.40 1ufbD1 PHE 122 HD2 -0.00 0.00 -0.00 -0.04 7.28 7.23 1ufbD1 PHE 122 HE2 -0.02 0.17 -0.00 -0.04 7.38 7.48 1ufbD1 PHE 122 HZ -0.03 0.04 -0.18 -0.04 7.32 7.12 1ufbD1 VAL 123 H 0.18 0.62 -0.13 -0.55 8.24 8.35 1ufbD1 VAL 123 HA -0.23 0.02 0.25 -0.75 4.13 3.42 1ufbD1 VAL 123 HB 0.06 0.07 0.12 -0.04 2.12 2.34 1ufbD1 VAL 123 HG13 0.00 0.00 -0.17 -0.04 0.97 0.77 1ufbD1 VAL 123 HG23 0.16 0.01 -0.15 -0.04 0.95 0.92 1ufbD1 GLU 124 H 0.01 0.60 -0.12 -0.55 8.60 8.54 1ufbD1 GLU 124 HA -0.02 0.03 0.35 -0.75 4.29 3.90 1ufbD1 GLU 124 HB2 0.01 0.08 0.19 -0.04 2.09 2.33 1ufbD1 GLU 124 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1ufbD1 GLU 124 HG2 0.01 -0.04 0.03 -0.04 2.34 2.31 1ufbD1 GLU 124 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 1ufbD1 GLU 125 H -0.06 0.51 -0.27 -0.55 8.60 8.24 1ufbD1 GLU 125 HA -0.05 -0.02 0.38 -0.75 4.29 3.84 1ufbD1 GLU 125 HB2 -0.02 -0.00 0.14 -0.04 2.09 2.17 1ufbD1 GLU 125 HB3 -0.11 0.15 0.22 -0.04 1.99 2.20 1ufbD1 GLU 125 HG2 -0.06 0.02 -0.13 -0.04 2.34 2.13 1ufbD1 GLU 125 HG3 -0.02 -0.08 0.03 -0.04 2.34 2.24 1ufbD1 LYS 126 H -0.29 0.61 -0.03 -0.55 8.42 8.16 1ufbD1 LYS 126 HA -0.17 0.03 0.53 -0.75 4.32 3.95 1ufbD1 LYS 126 HB2 -0.44 0.01 0.00 -0.04 1.87 1.40 1ufbD1 LYS 126 HB3 -0.29 -0.05 0.11 -0.04 1.79 1.51 1ufbD1 LYS 126 HG2 -0.87 0.20 0.07 -0.04 1.46 0.83 1ufbD1 LYS 126 HG3 -1.21 -0.06 -0.04 -0.04 1.46 0.11 1ufbD1 LYS 126 HD2 -0.20 -0.04 0.04 -0.04 1.69 1.45 1ufbD1 LYS 126 HD3 -0.20 0.02 -0.06 -0.04 1.68 1.40 1ufbD1 LYS 126 HE2 -0.09 -0.04 0.01 -0.04 2.99 2.83 1ufbD1 LYS 126 HE3 0.00 0.10 0.05 -0.04 2.99 3.10 1ufbD1 LEU 127 H -0.11 0.26 -0.72 -0.55 8.37 7.24 1ufbD1 LEU 127 HA -0.05 0.06 0.10 -0.75 4.35 3.71 1ufbD1 LEU 127 HB2 -0.08 0.45 0.71 -0.04 1.64 2.67 1ufbD1 LEU 127 HB3 -0.05 -0.10 0.12 -0.04 1.64 1.57 1ufbD1 LEU 127 HG -0.06 0.06 -0.17 -0.04 1.64 1.43 1ufbD1 LEU 127 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1ufbD1 LEU 127 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72