============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 3 0.900 0.436 44.358 17.665 -99.200 -91.000 PHE 8 1.000 11.615 40.904 18.286 -99.200 -91.000 PHE 42 1.000 33.775 42.868 23.739 -99.200 -91.000 PHE 48 1.000 30.602 29.752 19.794 -99.200 -91.000 TYR 50 0.840 33.478 36.928 9.500 -99.200 -91.000 HIS 59 0.900 42.757 34.251 29.253 -99.200 -91.000 TYR 83 0.840 40.412 24.581 36.859 -99.200 -91.000 TYR 84 0.840 33.396 24.258 28.166 -99.200 -91.000 PHE 98 1.000 30.702 32.216 43.021 -99.200 -91.000 TYR 100 0.840 35.558 22.500 41.108 -99.200 -91.000 TRP 103 1.040 39.867 28.064 33.127 -99.200 -91.000 TRP6 103 1.020 37.755 27.830 32.064 -99.200 -91.000 TYR 104 0.840 37.623 33.594 34.627 -99.200 -91.000 HIS 108 0.900 43.161 36.553 34.547 -99.200 -91.000 TYR 135 0.840 30.978 46.922 14.528 -99.200 -91.000 PHE 138 1.000 24.313 47.461 21.321 -99.200 -91.000 PHE 139 1.000 29.181 49.166 21.077 -99.200 -91.000 HIS 145 0.900 18.382 58.764 20.136 -99.200 -91.000 PHE 150 1.000 28.321 48.198 34.773 -99.200 -91.000 PHE 152 1.000 29.518 42.864 35.995 -99.200 -91.000 TYR 170 0.840 36.017 52.475 25.721 -99.200 -91.000 HIS 171 0.900 30.723 56.058 19.900 -99.200 -91.000 PHE 180 1.000 39.677 47.678 32.760 -99.200 -91.000 PHE 182 1.000 49.493 46.865 31.652 -99.200 -91.000 PHE 191 1.000 44.729 40.055 34.485 -99.200 -91.000 HIS 197 0.900 33.717 33.659 39.226 -99.200 -91.000 PHE 199 1.000 29.426 29.426 37.031 -99.200 -91.000 HIS 202 0.900 24.266 39.392 44.106 -99.200 -91.000 TYR 211 0.840 27.131 52.859 35.176 -99.200 -91.000 PHE 212 1.000 24.547 49.468 37.601 -99.200 -91.000 HIS 241 0.900 7.951 48.654 31.885 -99.200 -91.000 TYR 247 0.840 23.356 37.546 20.956 -99.200 -91.000 TYR 259 0.840 21.316 30.042 27.594 -99.200 -91.000 TYR 262 0.840 19.682 35.269 28.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bduB1 ALA 7 HA -0.15 -0.04 0.15 -0.75 4.34 3.54 2bduB1 ALA 7 HB3 -0.24 -0.03 -0.02 -0.04 1.41 1.08 2bduB1 VAL 8 H -0.30 0.15 0.07 -0.55 8.24 7.61 2bduB1 VAL 8 HA -0.16 0.25 0.95 -0.75 4.13 4.42 2bduB1 VAL 8 HB -0.16 0.01 0.12 -0.04 2.12 2.06 2bduB1 VAL 8 HG13 -0.15 -0.03 -0.21 -0.04 0.97 0.53 2bduB1 VAL 8 HG23 -0.11 0.01 -0.25 -0.04 0.95 0.56 2bduB1 HIS 9 H -0.04 0.29 0.03 -0.55 8.41 8.14 2bduB1 HIS 9 HA -0.08 0.17 1.05 -0.75 4.63 5.00 2bduB1 HIS 9 HB2 -0.05 0.06 0.07 -0.04 3.26 3.30 2bduB1 HIS 9 HB3 -0.05 -0.10 -0.06 -0.04 3.20 2.95 2bduB1 HIS 9 HD2 -0.03 0.08 -0.17 -0.04 6.97 6.81 2bduB1 HIS 9 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 2bduB1 LEU 10 H -0.07 0.19 0.06 -0.55 8.37 8.00 2bduB1 LEU 10 HA -0.37 0.09 0.33 -0.75 4.35 3.65 2bduB1 LEU 10 HB2 -0.07 -0.01 0.01 -0.04 1.64 1.52 2bduB1 LEU 10 HB3 -0.19 0.05 0.00 -0.04 1.64 1.45 2bduB1 LEU 10 HG -0.16 0.01 0.02 -0.04 1.64 1.47 2bduB1 LEU 10 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.86 2bduB1 LEU 10 HD23 -0.80 -0.00 -0.13 -0.04 0.89 -0.09 2bduB1 LYS 11 H 0.00 0.04 -0.30 -0.55 8.42 7.61 2bduB1 LYS 11 HA 0.02 0.13 0.17 -0.75 4.32 3.88 2bduB1 LYS 11 HB2 -0.03 0.01 -0.01 -0.04 1.87 1.80 2bduB1 LYS 11 HB3 -0.01 0.04 0.03 -0.04 1.79 1.80 2bduB1 LYS 11 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 2bduB1 LYS 11 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 2bduB1 LYS 11 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 2bduB1 LYS 11 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 2bduB1 LYS 11 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2bduB1 LYS 11 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 2bduB1 PRO 14 HA 0.06 0.03 0.28 -0.51 4.44 4.31 2bduB1 PRO 14 HB2 0.05 -0.03 -0.06 -0.04 2.28 2.20 2bduB1 PRO 14 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 2bduB1 PRO 14 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 2bduB1 PRO 14 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 2bduB1 PRO 14 HD2 0.07 -0.02 0.09 -0.04 3.68 3.78 2bduB1 PRO 14 HD3 0.05 0.07 -0.05 -0.04 3.65 3.69 2bduB1 GLU 15 H 0.11 0.25 0.11 -0.55 8.60 8.53 2bduB1 GLU 15 HA 0.01 0.04 0.42 -0.75 4.29 4.01 2bduB1 GLU 15 HB2 0.09 0.07 0.06 -0.04 2.09 2.27 2bduB1 GLU 15 HB3 -0.07 -0.10 -0.13 -0.04 1.99 1.64 2bduB1 GLU 15 HG2 0.03 0.13 -0.10 -0.04 2.34 2.36 2bduB1 GLU 15 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.25 2bduB1 PHE 16 H 0.34 0.18 -0.20 -0.55 8.34 8.10 2bduB1 PHE 16 HA -0.00 0.07 0.41 -0.75 4.62 4.34 2bduB1 PHE 16 HB2 0.01 0.19 0.06 -0.04 3.15 3.38 2bduB1 PHE 16 HB3 0.01 0.01 0.03 -0.04 3.06 3.08 2bduB1 PHE 16 HD2 0.01 -0.02 -0.02 -0.04 7.28 7.21 2bduB1 PHE 16 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 2bduB1 PHE 16 HZ 0.01 0.03 -0.10 -0.04 7.32 7.22 2bduB1 GLN 17 H 0.09 0.24 -0.67 -0.55 8.47 7.58 2bduB1 GLN 17 HA 0.06 0.19 0.67 -0.75 4.36 4.53 2bduB1 GLN 17 HB2 0.05 0.09 -0.00 -0.04 2.15 2.24 2bduB1 GLN 17 HB3 0.04 -0.04 0.07 -0.04 2.02 2.04 2bduB1 GLN 17 HG2 0.08 -0.05 -0.47 -0.04 2.40 1.91 2bduB1 GLN 17 HG3 0.04 0.01 -0.05 -0.04 2.39 2.35 2bduB1 GLN 17 HE21 0.04 -0.03 -0.08 -0.04 6.97 6.86 2bduB1 GLN 17 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.64 2bduB1 LYS 18 H 0.00 0.20 -0.21 -0.55 8.42 7.86 2bduB1 LYS 18 HA 0.00 0.06 0.53 -0.75 4.32 4.15 2bduB1 LYS 18 HB2 -0.04 0.16 0.12 -0.04 1.87 2.07 2bduB1 LYS 18 HB3 -0.03 -0.22 0.05 -0.04 1.79 1.55 2bduB1 LYS 18 HG2 -0.00 -0.00 0.07 -0.04 1.46 1.48 2bduB1 LYS 18 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 2bduB1 LYS 18 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2bduB1 LYS 18 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2bduB1 LYS 18 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 2bduB1 LYS 18 HE3 -0.00 0.03 0.03 -0.04 2.99 3.00 2bduB1 SER 19 H -0.01 0.11 0.17 -0.55 8.46 8.19 2bduB1 SER 19 HA -0.00 0.21 0.45 -0.75 4.49 4.40 2bduB1 SER 19 HB2 -0.01 0.02 0.10 -0.04 3.95 4.03 2bduB1 SER 19 HB3 -0.00 0.02 0.12 -0.04 3.93 4.03 2bduB1 SER 20 H -0.03 -0.05 -0.36 -0.55 8.46 7.47 2bduB1 SER 20 HA -0.04 0.16 0.58 -0.75 4.49 4.45 2bduB1 SER 20 HB2 -0.04 0.22 0.04 -0.04 3.95 4.12 2bduB1 SER 20 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 2bduB1 VAL 21 H -0.04 0.31 -0.42 -0.55 8.24 7.54 2bduB1 VAL 21 HA -0.10 0.11 0.62 -0.75 4.13 4.01 2bduB1 VAL 21 HB -0.03 0.25 0.07 -0.04 2.12 2.37 2bduB1 VAL 21 HG13 -0.04 -0.03 -0.14 -0.04 0.97 0.71 2bduB1 VAL 21 HG23 -0.18 -0.05 -0.04 -0.04 0.95 0.64 2bduB1 ARG 22 H -0.05 0.79 0.39 -0.55 8.46 9.04 2bduB1 ARG 22 HA 0.01 0.18 0.98 -0.75 4.34 4.75 2bduB1 ARG 22 HB2 -0.00 -0.06 0.08 -0.04 1.90 1.88 2bduB1 ARG 22 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.74 2bduB1 ARG 22 HG2 -0.04 0.10 -0.29 -0.04 1.67 1.41 2bduB1 ARG 22 HG3 -0.02 -0.08 -0.09 -0.04 1.67 1.43 2bduB1 ARG 22 HD2 -0.01 0.22 -0.46 -0.04 3.22 2.93 2bduB1 ARG 22 HD3 -0.02 0.02 -0.13 -0.04 3.22 3.05 2bduB1 ILE 23 H 0.04 0.26 0.05 -0.55 8.25 8.05 2bduB1 ILE 23 HA 0.05 0.26 1.01 -0.75 4.18 4.75 2bduB1 ILE 23 HB 0.07 0.00 0.04 -0.04 1.89 1.97 2bduB1 ILE 23 HG12 0.10 0.10 -0.01 -0.04 1.49 1.64 2bduB1 ILE 23 HG13 0.07 -0.07 -0.58 -0.04 1.21 0.60 2bduB1 ILE 23 HG23 0.07 0.02 -0.26 -0.04 0.93 0.72 2bduB1 ILE 23 HD13 0.26 -0.01 -0.10 -0.04 0.88 0.99 2bduB1 LYS 24 H 0.05 0.32 0.07 -0.55 8.42 8.31 2bduB1 LYS 24 HA 0.03 0.05 0.48 -0.75 4.32 4.13 2bduB1 LYS 24 HB2 0.04 0.11 0.08 -0.04 1.87 2.07 2bduB1 LYS 24 HB3 0.04 0.02 0.08 -0.04 1.79 1.89 2bduB1 LYS 24 HG2 0.03 -0.07 0.06 -0.04 1.46 1.44 2bduB1 LYS 24 HG3 0.03 -0.01 0.06 -0.04 1.46 1.50 2bduB1 LYS 24 HD2 0.03 0.18 0.07 -0.04 1.69 1.93 2bduB1 LYS 24 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 2bduB1 LYS 24 HE2 0.02 -0.08 0.02 -0.04 2.99 2.91 2bduB1 LYS 24 HE3 0.02 -0.03 0.04 -0.04 2.99 2.99 2bduB1 ASN 25 H 0.04 0.16 -0.22 -0.55 8.53 7.97 2bduB1 ASN 25 HA 0.02 0.23 0.93 -0.75 4.76 5.19 2bduB1 ASN 25 HB2 0.02 0.10 -0.16 -0.04 2.88 2.81 2bduB1 ASN 25 HB3 0.03 0.01 0.18 -0.04 2.79 2.96 2bduB1 ASN 25 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 2bduB1 ASN 25 HD22 0.02 0.09 -0.00 -0.04 7.74 7.81 2bduB1 PRO 26 HA 0.03 0.07 0.35 -0.51 4.44 4.38 2bduB1 PRO 26 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.25 2bduB1 PRO 26 HB3 0.03 0.10 0.07 -0.04 2.02 2.17 2bduB1 PRO 26 HG2 0.02 -0.04 0.11 -0.04 2.03 2.07 2bduB1 PRO 26 HG3 0.02 0.12 0.06 -0.04 2.03 2.20 2bduB1 PRO 26 HD2 0.02 0.16 0.23 -0.04 3.68 4.05 2bduB1 PRO 26 HD3 0.03 0.37 -0.14 -0.04 3.65 3.87 2bduB1 THR 27 H 0.01 0.18 -0.09 -0.55 8.28 7.83 2bduB1 THR 27 HA -0.00 0.08 0.46 -0.75 4.39 4.18 2bduB1 THR 27 HB 0.01 0.01 0.08 -0.04 4.32 4.38 2bduB1 THR 27 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 2bduB1 ARG 28 H 0.01 0.11 -0.21 -0.55 8.46 7.82 2bduB1 ARG 28 HA 0.01 0.06 0.51 -0.75 4.34 4.17 2bduB1 ARG 28 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 2bduB1 ARG 28 HB3 0.02 0.18 0.17 -0.04 1.80 2.13 2bduB1 ARG 28 HG2 0.02 0.05 0.01 -0.04 1.67 1.71 2bduB1 ARG 28 HG3 0.03 0.00 -0.19 -0.04 1.67 1.48 2bduB1 ARG 28 HD2 0.03 -0.06 0.10 -0.04 3.22 3.24 2bduB1 ARG 28 HD3 0.02 -0.02 0.05 -0.04 3.22 3.22 2bduB1 VAL 29 H 0.02 0.42 -0.08 -0.55 8.24 8.05 2bduB1 VAL 29 HA 0.03 0.03 0.41 -0.75 4.13 3.85 2bduB1 VAL 29 HB 0.02 0.04 0.13 -0.04 2.12 2.27 2bduB1 VAL 29 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 2bduB1 VAL 29 HG23 0.07 0.04 -0.04 -0.04 0.95 0.97 2bduB1 GLU 30 H -0.03 0.62 -0.08 -0.55 8.60 8.56 2bduB1 GLU 30 HA -0.10 -0.03 0.39 -0.75 4.29 3.80 2bduB1 GLU 30 HB2 -0.05 0.07 0.21 -0.04 2.09 2.28 2bduB1 GLU 30 HB3 -0.11 0.10 0.10 -0.04 1.99 2.04 2bduB1 GLU 30 HG2 -0.13 -0.13 -0.03 -0.04 2.34 2.01 2bduB1 GLU 30 HG3 -0.06 0.27 0.12 -0.04 2.34 2.63 2bduB1 GLU 31 H -0.03 0.53 -0.05 -0.55 8.60 8.50 2bduB1 GLU 31 HA -0.06 0.02 0.59 -0.75 4.29 4.08 2bduB1 GLU 31 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 2bduB1 GLU 31 HB3 -0.02 -0.02 0.15 -0.04 1.99 2.06 2bduB1 GLU 31 HG2 0.01 0.08 0.28 -0.04 2.34 2.67 2bduB1 GLU 31 HG3 0.03 0.04 0.02 -0.04 2.34 2.39 2bduB1 ILE 32 H 0.00 0.57 -0.09 -0.55 8.25 8.19 2bduB1 ILE 32 HA 0.03 0.04 0.49 -0.75 4.18 3.99 2bduB1 ILE 32 HB 0.03 0.06 0.13 -0.04 1.89 2.07 2bduB1 ILE 32 HG12 0.09 -0.03 0.07 -0.04 1.49 1.57 2bduB1 ILE 32 HG13 0.04 0.18 0.11 -0.04 1.21 1.50 2bduB1 ILE 32 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.64 2bduB1 ILE 32 HD13 0.05 0.02 0.05 -0.04 0.88 0.95 2bduB1 ILE 33 H -0.03 0.71 -0.01 -0.55 8.25 8.37 2bduB1 ILE 33 HA -0.03 -0.00 0.40 -0.75 4.18 3.80 2bduB1 ILE 33 HB -0.08 0.05 0.09 -0.04 1.89 1.91 2bduB1 ILE 33 HG12 0.04 -0.03 -0.01 -0.04 1.49 1.45 2bduB1 ILE 33 HG13 0.01 0.12 0.04 -0.04 1.21 1.34 2bduB1 ILE 33 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2bduB1 ILE 33 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 2bduB1 CYS 34 H -0.10 0.56 -0.22 -0.55 8.50 8.20 2bduB1 CYS 34 HA -0.10 0.03 0.46 -0.75 4.58 4.21 2bduB1 CYS 34 HB2 -0.11 -0.06 0.10 -0.04 2.97 2.86 2bduB1 CYS 34 HB3 -0.10 0.14 0.20 -0.04 2.97 3.17 2bduB1 GLY 35 H -0.30 0.45 -0.15 -0.55 8.43 7.88 2bduB1 GLY 35 HA2 -0.43 -0.01 0.49 -0.51 4.01 3.55 2bduB1 GLY 35 HA3 -1.50 0.04 0.30 -0.51 4.01 2.35 2bduB1 LEU 36 H -0.19 0.54 -0.04 -0.55 8.37 8.14 2bduB1 LEU 36 HA -0.02 0.02 0.45 -0.75 4.35 4.04 2bduB1 LEU 36 HB2 -0.03 0.13 0.09 -0.04 1.64 1.78 2bduB1 LEU 36 HB3 -0.00 -0.02 -0.08 -0.04 1.64 1.50 2bduB1 LEU 36 HG -0.01 0.18 -0.09 -0.04 1.64 1.67 2bduB1 LEU 36 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.78 2bduB1 LEU 36 HD23 0.06 -0.00 -0.17 -0.04 0.89 0.74 2bduB1 ILE 37 H -0.08 0.56 -0.18 -0.55 8.25 8.01 2bduB1 ILE 37 HA -0.04 0.04 0.41 -0.75 4.18 3.84 2bduB1 ILE 37 HB -0.06 0.03 0.12 -0.04 1.89 1.93 2bduB1 ILE 37 HG12 -0.03 0.01 -0.32 -0.04 1.49 1.10 2bduB1 ILE 37 HG13 -0.05 0.15 -0.02 -0.04 1.21 1.26 2bduB1 ILE 37 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.76 2bduB1 ILE 37 HD13 -0.05 -0.04 -0.12 -0.04 0.88 0.63 2bduB1 LYS 38 H -0.08 0.49 -0.11 -0.55 8.42 8.17 2bduB1 LYS 38 HA -0.02 -0.00 0.41 -0.75 4.32 3.95 2bduB1 LYS 38 HB2 -0.05 0.10 0.16 -0.04 1.87 2.03 2bduB1 LYS 38 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 2bduB1 LYS 38 HG2 -0.03 -0.06 0.04 -0.04 1.46 1.37 2bduB1 LYS 38 HG3 -0.06 0.18 0.09 -0.04 1.46 1.64 2bduB1 LYS 38 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 2bduB1 LYS 38 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 2bduB1 LYS 38 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2bduB1 LYS 38 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2bduB1 GLY 39 H -0.02 0.44 -0.21 -0.55 8.43 8.09 2bduB1 GLY 39 HA2 0.02 -0.03 0.53 -0.51 4.01 4.02 2bduB1 GLY 39 HA3 0.02 -0.00 0.28 -0.51 4.01 3.80 2bduB1 GLY 40 H -0.01 0.41 -0.18 -0.55 8.43 8.10 2bduB1 GLY 40 HA2 -0.02 0.33 0.36 -0.51 4.01 4.17 2bduB1 GLY 40 HA3 -0.00 -0.06 0.42 -0.51 4.01 3.85 2bduB1 ALA 41 H -0.01 0.11 0.18 -0.55 8.40 8.14 2bduB1 ALA 41 HA -0.00 0.05 0.45 -0.75 4.34 4.09 2bduB1 ALA 41 HB3 0.06 0.02 0.14 -0.04 1.41 1.59 2bduB1 ALA 42 H 0.02 0.09 -0.03 -0.55 8.40 7.93 2bduB1 ALA 42 HA 0.03 0.05 0.24 -0.75 4.34 3.90 2bduB1 ALA 42 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2bduB1 LYS 43 H 0.02 0.30 -0.54 -0.55 8.42 7.65 2bduB1 LYS 43 HA 0.03 0.27 0.93 -0.75 4.32 4.80 2bduB1 LYS 43 HB2 0.03 0.06 0.02 -0.04 1.87 1.94 2bduB1 LYS 43 HB3 0.04 -0.20 0.21 -0.04 1.79 1.80 2bduB1 LYS 43 HG2 0.03 0.10 0.10 -0.04 1.46 1.65 2bduB1 LYS 43 HG3 0.02 -0.08 -0.22 -0.04 1.46 1.15 2bduB1 LYS 43 HD2 0.02 -0.01 0.05 -0.04 1.69 1.71 2bduB1 LYS 43 HD3 0.03 -0.03 0.11 -0.04 1.68 1.75 2bduB1 LYS 43 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.98 2bduB1 LYS 43 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 2bduB1 LEU 44 H 0.03 0.49 -0.08 -0.55 8.37 8.27 2bduB1 LEU 44 HA 0.05 0.26 0.72 -0.75 4.35 4.63 2bduB1 LEU 44 HB2 0.02 0.09 -0.02 -0.04 1.64 1.69 2bduB1 LEU 44 HB3 0.03 0.01 0.07 -0.04 1.64 1.70 2bduB1 LEU 44 HG 0.05 0.03 -0.20 -0.04 1.64 1.48 2bduB1 LEU 44 HD13 0.05 -0.00 -0.18 -0.04 0.93 0.75 2bduB1 LEU 44 HD23 0.00 -0.04 -0.16 -0.04 0.89 0.66 2bduB1 GLN 45 H 0.08 0.59 0.45 -0.55 8.47 9.05 2bduB1 GLN 45 HA 0.10 0.16 0.51 -0.75 4.36 4.38 2bduB1 GLN 45 HB2 0.17 -0.06 0.14 -0.04 2.15 2.36 2bduB1 GLN 45 HB3 0.10 0.07 0.03 -0.04 2.02 2.18 2bduB1 GLN 45 HG2 0.11 0.19 0.00 -0.04 2.40 2.66 2bduB1 GLN 45 HG3 0.17 -0.14 -0.27 -0.04 2.39 2.10 2bduB1 GLN 45 HE21 0.19 -0.13 0.01 -0.04 6.97 7.00 2bduB1 GLN 45 HE22 0.09 0.64 0.11 -0.04 7.69 8.49 2bduB1 ILE 46 H 0.17 0.78 0.32 -0.55 8.25 8.97 2bduB1 ILE 46 HA 0.16 0.21 1.11 -0.75 4.18 4.91 2bduB1 ILE 46 HB 0.16 -0.09 0.18 -0.04 1.89 2.10 2bduB1 ILE 46 HG12 0.05 0.15 -0.12 -0.04 1.49 1.53 2bduB1 ILE 46 HG13 -0.06 -0.07 -0.10 -0.04 1.21 0.94 2bduB1 ILE 46 HG23 0.25 -0.03 -0.13 -0.04 0.93 0.99 2bduB1 ILE 46 HD13 0.08 0.01 -0.19 -0.04 0.88 0.74 2bduB1 ILE 47 H 0.21 0.70 0.39 -0.55 8.25 9.01 2bduB1 ILE 47 HA 0.39 0.23 1.04 -0.75 4.18 5.09 2bduB1 ILE 47 HB 0.21 -0.03 0.12 -0.04 1.89 2.15 2bduB1 ILE 47 HG12 0.38 0.06 -0.13 -0.04 1.49 1.76 2bduB1 ILE 47 HG13 0.23 -0.00 -0.39 -0.04 1.21 1.01 2bduB1 ILE 47 HG23 0.40 -0.00 -0.10 -0.04 0.93 1.19 2bduB1 ILE 47 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 2bduB1 THR 48 H 0.33 0.67 0.40 -0.55 8.28 9.14 2bduB1 THR 48 HA 0.20 0.21 1.24 -0.75 4.39 5.29 2bduB1 THR 48 HB 0.23 -0.02 -0.26 -0.04 4.32 4.23 2bduB1 THR 48 HG23 0.26 -0.02 -0.14 -0.04 1.22 1.28 2bduB1 ASP 49 H 0.14 0.57 0.40 -0.55 8.40 8.96 2bduB1 ASP 49 HA 0.11 0.20 0.75 -0.75 4.63 4.94 2bduB1 ASP 49 HB2 0.08 0.05 0.32 -0.04 2.71 3.12 2bduB1 ASP 49 HB3 0.05 0.05 -0.04 -0.04 2.70 2.72 2bduB1 PHE 50 H 0.16 -0.05 0.00 -0.55 8.34 7.90 2bduB1 PHE 50 HA 0.01 0.32 0.97 -0.75 4.62 5.15 2bduB1 PHE 50 HB2 -0.01 0.10 -0.15 -0.04 3.15 3.06 2bduB1 PHE 50 HB3 -0.03 -0.21 0.08 -0.04 3.06 2.86 2bduB1 PHE 50 HD2 -0.01 -0.04 -0.09 -0.04 7.28 7.10 2bduB1 PHE 50 HE2 -0.06 0.03 -0.11 -0.04 7.38 7.19 2bduB1 PHE 50 HZ -0.12 0.08 -0.12 -0.04 7.32 7.12 2bduB1 ASP 51 H 0.18 -0.06 0.05 -0.55 8.40 8.02 2bduB1 ASP 51 HA -0.13 0.13 0.14 -0.75 4.63 4.02 2bduB1 ASP 51 HB2 0.04 -0.03 0.15 -0.04 2.71 2.82 2bduB1 ASP 51 HB3 0.00 0.13 0.13 -0.04 2.70 2.92 2bduB1 THR 53 HA -0.44 -0.06 0.23 -0.75 4.39 3.37 2bduB1 THR 53 HB -0.08 -0.03 -0.62 -0.04 4.32 3.55 2bduB1 THR 53 HG23 0.04 0.03 -0.31 -0.04 1.22 0.93 2bduB1 LEU 54 H -0.36 0.53 0.14 -0.55 8.37 8.13 2bduB1 LEU 54 HA -0.31 0.09 0.77 -0.75 4.35 4.14 2bduB1 LEU 54 HB2 -0.50 -0.07 0.11 -0.04 1.64 1.14 2bduB1 LEU 54 HB3 -0.07 -0.06 0.03 -0.04 1.64 1.49 2bduB1 LEU 54 HG -0.04 0.20 -0.02 -0.04 1.64 1.73 2bduB1 LEU 54 HD13 0.42 -0.03 -0.07 -0.04 0.93 1.21 2bduB1 LEU 54 HD23 -0.36 0.01 -0.07 -0.04 0.89 0.43 2bduB1 SER 55 H -0.58 0.33 0.15 -0.55 8.46 7.81 2bduB1 SER 55 HA -0.32 0.12 0.76 -0.75 4.49 4.30 2bduB1 SER 55 HB2 -0.24 0.09 0.07 -0.04 3.95 3.83 2bduB1 SER 55 HB3 -0.72 -0.09 -0.04 -0.04 3.93 3.05 2bduB1 ARG 56 H -0.16 0.19 0.02 -0.55 8.46 7.95 2bduB1 ARG 56 HA -0.09 0.10 0.48 -0.75 4.34 4.07 2bduB1 ARG 56 HB2 -0.08 0.02 -0.12 -0.04 1.90 1.69 2bduB1 ARG 56 HB3 0.01 0.01 -0.04 -0.04 1.80 1.74 2bduB1 ARG 56 HG2 -0.05 -0.05 -0.14 -0.04 1.67 1.39 2bduB1 ARG 56 HG3 -0.11 0.09 -0.38 -0.04 1.67 1.24 2bduB1 ARG 56 HD2 -0.09 -0.01 -0.11 -0.04 3.22 2.98 2bduB1 ARG 56 HD3 0.10 -0.03 0.04 -0.04 3.22 3.29 2bduB1 PHE 57 H 0.11 0.13 0.11 -0.55 8.34 8.14 2bduB1 PHE 57 HA -0.06 0.11 0.62 -0.75 4.62 4.54 2bduB1 PHE 57 HB2 -0.06 0.04 0.05 -0.04 3.15 3.14 2bduB1 PHE 57 HB3 -0.03 -0.03 0.08 -0.04 3.06 3.04 2bduB1 PHE 57 HD2 -0.02 -0.00 -0.13 -0.04 7.28 7.08 2bduB1 PHE 57 HE2 -0.01 -0.03 -0.04 -0.04 7.38 7.25 2bduB1 PHE 57 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.17 2bduB1 SER 58 H 0.15 0.12 0.04 -0.55 8.46 8.22 2bduB1 SER 58 HA -0.02 0.17 0.46 -0.75 4.49 4.34 2bduB1 SER 58 HB2 0.05 0.04 -0.30 -0.04 3.95 3.70 2bduB1 SER 58 HB3 -0.00 0.03 -0.15 -0.04 3.93 3.76 2bduB1 TYR 59 H 0.10 1.26 0.27 -0.55 8.29 9.37 2bduB1 TYR 59 HA -0.00 0.05 0.66 -0.75 4.56 4.51 2bduB1 TYR 59 HB2 -0.02 0.03 -0.23 -0.04 3.06 2.79 2bduB1 TYR 59 HB3 -0.02 0.06 -0.10 -0.04 2.98 2.88 2bduB1 TYR 59 HD2 -0.00 0.04 -0.00 -0.04 7.15 7.14 2bduB1 TYR 59 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 2bduB1 ASN 60 H -0.53 0.17 0.12 -0.55 8.53 7.74 2bduB1 ASN 60 HA -0.20 0.02 0.35 -0.75 4.76 4.17 2bduB1 ASN 60 HB2 -0.04 0.10 0.06 -0.04 2.88 2.96 2bduB1 ASN 60 HB3 -0.09 0.01 0.20 -0.04 2.79 2.87 2bduB1 ASN 60 HD21 0.03 0.03 -0.02 -0.04 7.03 7.04 2bduB1 ASN 60 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 2bduB1 GLY 61 H -0.05 0.04 -0.35 -0.55 8.43 7.53 2bduB1 GLY 61 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.70 2bduB1 GLY 61 HA3 -0.02 0.11 0.60 -0.51 4.01 4.19 2bduB1 LYS 62 H 0.00 1.10 -0.22 -0.55 8.42 8.75 2bduB1 LYS 62 HA -0.02 0.03 0.41 -0.75 4.32 4.00 2bduB1 LYS 62 HB2 0.00 0.01 -0.06 -0.04 1.87 1.78 2bduB1 LYS 62 HB3 0.03 0.08 0.03 -0.04 1.79 1.88 2bduB1 LYS 62 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 2bduB1 LYS 62 HG3 -0.01 0.22 -0.12 -0.04 1.46 1.52 2bduB1 LYS 62 HD2 -0.02 -0.09 0.11 -0.04 1.69 1.65 2bduB1 LYS 62 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2bduB1 LYS 62 HE2 -0.03 0.00 0.01 -0.04 2.99 2.94 2bduB1 LYS 62 HE3 -0.05 0.23 0.10 -0.04 2.99 3.23 2bduB1 ARG 63 H -0.06 0.10 0.19 -0.55 8.46 8.14 2bduB1 ARG 63 HA -0.20 0.13 0.60 -0.75 4.34 4.12 2bduB1 ARG 63 HB2 -0.12 -0.03 0.17 -0.04 1.90 1.88 2bduB1 ARG 63 HB3 -0.11 -0.03 0.11 -0.04 1.80 1.73 2bduB1 ARG 63 HG2 -0.20 -0.08 -0.00 -0.04 1.67 1.35 2bduB1 ARG 63 HG3 -0.31 0.17 -0.01 -0.04 1.67 1.47 2bduB1 ARG 63 HD2 -0.67 0.14 0.10 -0.04 3.22 2.75 2bduB1 ARG 63 HD3 -0.25 -0.06 0.04 -0.04 3.22 2.91 2bduB1 CYS 64 H -0.23 0.56 0.19 -0.55 8.50 8.47 2bduB1 CYS 64 HA -0.08 0.20 0.69 -0.75 4.58 4.64 2bduB1 CYS 64 HB2 -0.12 0.15 -0.25 -0.04 2.97 2.71 2bduB1 CYS 64 HB3 -0.10 0.02 -0.06 -0.04 2.97 2.79 2bduB1 PRO 65 HA -0.07 -0.00 0.48 -0.51 4.44 4.34 2bduB1 PRO 65 HB2 -0.03 0.03 -0.14 -0.04 2.28 2.10 2bduB1 PRO 65 HB3 -0.04 0.06 -0.09 -0.04 2.02 1.91 2bduB1 PRO 65 HG2 -0.05 -0.03 -0.14 -0.04 2.03 1.77 2bduB1 PRO 65 HG3 -0.04 -0.07 -0.15 -0.04 2.03 1.73 2bduB1 PRO 65 HD2 -0.07 0.25 -0.05 -0.04 3.68 3.77 2bduB1 PRO 65 HD3 -0.06 0.19 0.05 -0.04 3.65 3.79 2bduB1 THR 66 H -0.05 0.10 0.17 -0.55 8.28 7.95 2bduB1 THR 66 HA -0.00 0.18 0.67 -0.75 4.39 4.49 2bduB1 THR 66 HB -0.00 -0.09 0.16 -0.04 4.32 4.35 2bduB1 THR 66 HG23 -0.05 0.07 0.08 -0.04 1.22 1.28 2bduB1 CYS 67 H 0.07 0.14 0.10 -0.55 8.50 8.26 2bduB1 CYS 67 HA 0.00 0.19 0.38 -0.75 4.58 4.40 2bduB1 CYS 67 HB2 0.01 -0.16 0.17 -0.04 2.97 2.95 2bduB1 CYS 67 HB3 -0.04 0.04 0.04 -0.04 2.97 2.97 2bduB1 HIS 68 H 0.08 0.05 -0.18 -0.55 8.41 7.81 2bduB1 HIS 68 HA -0.02 0.12 0.46 -0.75 4.63 4.43 2bduB1 HIS 68 HB2 -0.12 -0.04 0.07 -0.04 3.26 3.14 2bduB1 HIS 68 HB3 -0.13 0.03 -0.00 -0.04 3.20 3.06 2bduB1 HIS 68 HD2 -0.01 0.02 -0.04 -0.04 6.97 6.90 2bduB1 HIS 68 HE1 -0.05 0.08 -0.10 -0.04 7.75 7.64 2bduB1 ASN 69 H 0.04 0.01 -0.31 -0.55 8.53 7.72 2bduB1 ASN 69 HA 0.03 0.05 0.30 -0.75 4.76 4.38 2bduB1 ASN 69 HB2 -0.02 0.12 0.11 -0.04 2.88 3.04 2bduB1 ASN 69 HB3 -0.02 0.10 -0.04 -0.04 2.79 2.79 2bduB1 ASN 69 HD21 -0.03 0.05 -0.03 -0.04 7.03 6.98 2bduB1 ASN 69 HD22 0.04 -0.01 -0.09 -0.04 7.74 7.64 2bduB1 ILE 70 H -0.01 0.36 -0.25 -0.55 8.25 7.80 2bduB1 ILE 70 HA -0.02 0.07 0.39 -0.75 4.18 3.86 2bduB1 ILE 70 HB -0.03 0.11 0.05 -0.04 1.89 1.98 2bduB1 ILE 70 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.40 2bduB1 ILE 70 HG13 -0.02 0.05 -0.12 -0.04 1.21 1.08 2bduB1 ILE 70 HG23 -0.03 0.01 -0.24 -0.04 0.93 0.63 2bduB1 ILE 70 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2bduB1 ILE 71 H -0.06 0.25 -0.28 -0.55 8.25 7.61 2bduB1 ILE 71 HA -0.04 0.07 0.60 -0.75 4.18 4.06 2bduB1 ILE 71 HB -0.16 0.05 0.09 -0.04 1.89 1.82 2bduB1 ILE 71 HG12 -0.08 0.08 0.04 -0.04 1.49 1.49 2bduB1 ILE 71 HG13 -0.09 -0.06 -0.01 -0.04 1.21 1.01 2bduB1 ILE 71 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 2bduB1 ILE 71 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 2bduB1 ASP 72 H -0.05 0.54 0.07 -0.55 8.40 8.41 2bduB1 ASP 72 HA 0.01 -0.03 0.31 -0.75 4.63 4.16 2bduB1 ASP 72 HB2 0.03 0.02 0.10 -0.04 2.71 2.82 2bduB1 ASP 72 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 2bduB1 ASN 73 H -0.01 0.48 -0.54 -0.55 8.53 7.92 2bduB1 ASN 73 HA -0.00 0.10 0.44 -0.75 4.76 4.54 2bduB1 ASN 73 HB2 -0.01 0.08 0.03 -0.04 2.88 2.94 2bduB1 ASN 73 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.83 2bduB1 ASN 73 HD21 -0.02 -0.08 -0.07 -0.04 7.03 6.81 2bduB1 ASN 73 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.57 2bduB1 CYS 74 H -0.01 0.48 -0.25 -0.55 8.50 8.16 2bduB1 CYS 74 HA -0.01 0.19 0.54 -0.75 4.58 4.54 2bduB1 CYS 74 HB2 -0.01 -0.15 0.15 -0.04 2.97 2.92 2bduB1 CYS 74 HB3 -0.02 0.30 0.10 -0.04 2.97 3.31 2bduB1 LYS 75 H -0.01 0.14 0.16 -0.55 8.42 8.16 2bduB1 LYS 75 HA -0.00 0.13 0.41 -0.75 4.32 4.11 2bduB1 LYS 75 HB2 -0.00 0.00 0.12 -0.04 1.87 1.94 2bduB1 LYS 75 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 2bduB1 LYS 75 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.47 2bduB1 LYS 75 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.36 2bduB1 LYS 75 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.65 2bduB1 LYS 75 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2bduB1 LYS 75 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2bduB1 LYS 75 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2bduB1 LEU 76 H -0.01 0.01 -0.33 -0.55 8.37 7.50 2bduB1 LEU 76 HA 0.00 0.13 0.51 -0.75 4.35 4.24 2bduB1 LEU 76 HB2 -0.00 -0.05 -0.01 -0.04 1.64 1.54 2bduB1 LEU 76 HB3 0.00 0.15 0.13 -0.04 1.64 1.88 2bduB1 LEU 76 HG -0.00 -0.11 -0.03 -0.04 1.64 1.46 2bduB1 LEU 76 HD13 -0.00 -0.00 0.05 -0.04 0.93 0.93 2bduB1 LEU 76 HD23 -0.00 0.03 0.02 -0.04 0.89 0.90 2bduB1 VAL 77 H 0.00 0.44 -0.56 -0.55 8.24 7.57 2bduB1 VAL 77 HA 0.01 0.09 0.87 -0.75 4.13 4.35 2bduB1 VAL 77 HB 0.00 0.17 -0.00 -0.04 2.12 2.25 2bduB1 VAL 77 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2bduB1 VAL 77 HG23 0.00 -0.04 -0.26 -0.04 0.95 0.61 2bduB1 THR 78 H 0.01 0.11 0.14 -0.55 8.28 7.99 2bduB1 THR 78 HA 0.01 0.20 0.46 -0.75 4.39 4.30 2bduB1 THR 78 HB 0.01 -0.05 0.19 -0.04 4.32 4.43 2bduB1 THR 78 HG23 0.01 0.07 0.07 -0.04 1.22 1.33 2bduB1 ASP 79 H 0.01 0.20 0.21 -0.55 8.40 8.26 2bduB1 ASP 79 HA 0.01 0.18 0.55 -0.75 4.63 4.62 2bduB1 ASP 79 HB2 0.01 -0.05 0.16 -0.04 2.71 2.78 2bduB1 ASP 79 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 2bduB1 GLU 80 H 0.01 0.08 -0.11 -0.55 8.60 8.04 2bduB1 GLU 80 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2bduB1 GLU 80 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2bduB1 GLU 80 HB3 0.02 0.07 -0.04 -0.04 1.99 1.99 2bduB1 GLU 80 HG2 0.01 -0.01 0.02 -0.04 2.34 2.33 2bduB1 GLU 80 HG3 0.01 0.05 0.02 -0.04 2.34 2.39 2bduB1 CYS 81 H 0.02 0.05 -0.23 -0.55 8.50 7.79 2bduB1 CYS 81 HA 0.03 0.06 0.54 -0.75 4.58 4.46 2bduB1 CYS 81 HB2 0.02 -0.01 0.11 -0.04 2.97 3.05 2bduB1 CYS 81 HB3 0.02 0.13 0.09 -0.04 2.97 3.17 2bduB1 ARG 82 H 0.02 0.54 -0.20 -0.55 8.46 8.27 2bduB1 ARG 82 HA 0.04 0.00 0.51 -0.75 4.34 4.13 2bduB1 ARG 82 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 2bduB1 ARG 82 HB3 0.01 -0.06 -0.06 -0.04 1.80 1.65 2bduB1 ARG 82 HG2 0.02 -0.16 -0.02 -0.04 1.67 1.47 2bduB1 ARG 82 HG3 0.02 0.19 0.05 -0.04 1.67 1.89 2bduB1 ARG 82 HD2 0.01 -0.11 -0.05 -0.04 3.22 3.02 2bduB1 ARG 82 HD3 0.00 0.04 -0.12 -0.04 3.22 3.11 2bduB1 ARG 83 H 0.02 0.39 -0.31 -0.55 8.46 8.00 2bduB1 ARG 83 HA 0.02 0.02 0.45 -0.75 4.34 4.07 2bduB1 ARG 83 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 2bduB1 ARG 83 HB3 0.02 0.16 0.22 -0.04 1.80 2.16 2bduB1 ARG 83 HG2 0.01 -0.01 -0.16 -0.04 1.67 1.47 2bduB1 ARG 83 HG3 0.01 -0.03 -0.00 -0.04 1.67 1.61 2bduB1 ARG 83 HD2 0.01 0.00 -0.01 -0.04 3.22 3.18 2bduB1 ARG 83 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 2bduB1 LYS 84 H 0.03 0.53 -0.02 -0.55 8.42 8.41 2bduB1 LYS 84 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 2bduB1 LYS 84 HB2 0.04 0.12 0.21 -0.04 1.87 2.20 2bduB1 LYS 84 HB3 0.05 -0.01 0.02 -0.04 1.79 1.81 2bduB1 LYS 84 HG2 0.03 -0.02 0.04 -0.04 1.46 1.48 2bduB1 LYS 84 HG3 0.03 -0.04 0.06 -0.04 1.46 1.46 2bduB1 LYS 84 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.63 2bduB1 LYS 84 HD3 0.03 0.04 -0.01 -0.04 1.68 1.70 2bduB1 LYS 84 HE2 0.04 -0.00 0.01 -0.04 2.99 2.99 2bduB1 LYS 84 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2bduB1 LEU 85 H 0.05 0.63 -0.18 -0.55 8.37 8.33 2bduB1 LEU 85 HA 0.11 -0.02 0.47 -0.75 4.35 4.15 2bduB1 LEU 85 HB2 0.06 0.11 0.16 -0.04 1.64 1.93 2bduB1 LEU 85 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 2bduB1 LEU 85 HG 0.07 0.14 0.04 -0.04 1.64 1.85 2bduB1 LEU 85 HD13 0.07 -0.02 -0.13 -0.04 0.93 0.81 2bduB1 LEU 85 HD23 0.14 -0.02 0.02 -0.04 0.89 0.99 2bduB1 LEU 86 H 0.04 0.76 -0.03 -0.55 8.37 8.59 2bduB1 LEU 86 HA 0.04 -0.06 0.53 -0.75 4.35 4.11 2bduB1 LEU 86 HB2 0.02 0.23 0.28 -0.04 1.64 2.13 2bduB1 LEU 86 HB3 0.01 -0.04 -0.06 -0.04 1.64 1.51 2bduB1 LEU 86 HG 0.00 -0.08 0.05 -0.04 1.64 1.57 2bduB1 LEU 86 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2bduB1 LEU 86 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 2bduB1 GLN 87 H 0.03 0.73 -0.11 -0.55 8.47 8.58 2bduB1 GLN 87 HA -0.01 -0.01 0.53 -0.75 4.36 4.12 2bduB1 GLN 87 HB2 0.02 0.09 0.18 -0.04 2.15 2.40 2bduB1 GLN 87 HB3 0.00 -0.06 0.03 -0.04 2.02 1.95 2bduB1 GLN 87 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.33 2bduB1 GLN 87 HG3 0.01 0.16 -0.02 -0.04 2.39 2.51 2bduB1 GLN 87 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2bduB1 GLN 87 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2bduB1 LEU 88 H 0.06 0.73 0.04 -0.55 8.37 8.66 2bduB1 LEU 88 HA 0.07 -0.03 0.51 -0.75 4.35 4.14 2bduB1 LEU 88 HB2 0.20 0.16 0.18 -0.04 1.64 2.14 2bduB1 LEU 88 HB3 0.20 -0.09 0.04 -0.04 1.64 1.75 2bduB1 LEU 88 HG 0.10 0.22 0.08 -0.04 1.64 2.00 2bduB1 LEU 88 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.87 2bduB1 LEU 88 HD23 0.15 -0.02 0.01 -0.04 0.89 0.99 2bduB1 LYS 89 H 0.10 0.61 -0.15 -0.55 8.42 8.43 2bduB1 LYS 89 HA -0.09 -0.05 0.38 -0.75 4.32 3.80 2bduB1 LYS 89 HB2 0.26 0.03 0.10 -0.04 1.87 2.21 2bduB1 LYS 89 HB3 0.07 0.13 0.13 -0.04 1.79 2.08 2bduB1 LYS 89 HG2 0.08 -0.04 -0.07 -0.04 1.46 1.39 2bduB1 LYS 89 HG3 0.64 -0.07 0.04 -0.04 1.46 2.04 2bduB1 LYS 89 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.61 2bduB1 LYS 89 HD3 0.04 0.03 -0.02 -0.04 1.68 1.69 2bduB1 LYS 89 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.89 2bduB1 LYS 89 HE3 -0.23 -0.03 -0.08 -0.04 2.99 2.60 2bduB1 GLU 90 H -0.04 0.59 -0.11 -0.55 8.60 8.50 2bduB1 GLU 90 HA -0.04 -0.01 0.48 -0.75 4.29 3.97 2bduB1 GLU 90 HB2 -0.05 0.13 0.18 -0.04 2.09 2.31 2bduB1 GLU 90 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.92 2bduB1 GLU 90 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.23 2bduB1 GLU 90 HG3 -0.02 0.38 0.16 -0.04 2.34 2.82 2bduB1 GLN 91 H -0.15 0.48 -0.08 -0.55 8.47 8.17 2bduB1 GLN 91 HA -0.19 0.06 0.53 -0.75 4.36 4.01 2bduB1 GLN 91 HB2 -0.38 0.02 0.10 -0.04 2.15 1.85 2bduB1 GLN 91 HB3 -0.29 -0.04 0.07 -0.04 2.02 1.72 2bduB1 GLN 91 HG2 -0.11 -0.06 0.02 -0.04 2.40 2.21 2bduB1 GLN 91 HG3 -0.10 0.45 0.16 -0.04 2.39 2.86 2bduB1 GLN 91 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2bduB1 GLN 91 HE22 -0.04 0.03 0.03 -0.04 7.69 7.66 2bduB1 TYR 92 H -0.43 0.68 0.07 -0.55 8.29 8.06 2bduB1 TYR 92 HA -0.34 0.09 0.58 -0.75 4.56 4.14 2bduB1 TYR 92 HB2 -1.95 0.15 0.14 -0.04 3.06 1.36 2bduB1 TYR 92 HB3 -0.94 -0.08 0.06 -0.04 2.98 1.98 2bduB1 TYR 92 HD2 -0.17 0.05 0.13 -0.04 7.15 7.12 2bduB1 TYR 92 HE2 0.07 -0.02 0.03 -0.04 6.85 6.89 2bduB1 TYR 93 H -0.46 0.67 -0.05 -0.55 8.29 7.89 2bduB1 TYR 93 HA -0.20 -0.04 0.47 -0.75 4.56 4.04 2bduB1 TYR 93 HB2 -0.13 0.01 0.17 -0.04 3.06 3.08 2bduB1 TYR 93 HB3 -0.14 0.10 0.13 -0.04 2.98 3.03 2bduB1 TYR 93 HD2 0.14 0.01 -0.06 -0.04 7.15 7.20 2bduB1 TYR 93 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.84 2bduB1 ALA 94 H -0.11 0.36 -0.29 -0.55 8.40 7.82 2bduB1 ALA 94 HA -0.13 0.01 0.37 -0.75 4.34 3.84 2bduB1 ALA 94 HB3 -0.11 0.06 0.10 -0.04 1.41 1.42 2bduB1 ILE 95 H -0.23 0.24 -0.59 -0.55 8.25 7.12 2bduB1 ILE 95 HA -0.25 0.07 0.68 -0.75 4.18 3.93 2bduB1 ILE 95 HB -0.22 0.12 0.20 -0.04 1.89 1.95 2bduB1 ILE 95 HG12 -0.30 0.11 0.02 -0.04 1.49 1.28 2bduB1 ILE 95 HG13 -0.41 -0.03 0.05 -0.04 1.21 0.77 2bduB1 ILE 95 HG23 -0.87 -0.02 -0.05 -0.04 0.93 -0.05 2bduB1 ILE 95 HD13 -0.42 -0.01 -0.01 -0.04 0.88 0.39 2bduB1 GLU 96 H -0.08 0.51 0.15 -0.55 8.60 8.63 2bduB1 GLU 96 HA 0.23 -0.02 0.50 -0.75 4.29 4.24 2bduB1 GLU 96 HB2 0.22 -0.02 0.17 -0.04 2.09 2.42 2bduB1 GLU 96 HB3 -0.17 0.13 0.21 -0.04 1.99 2.12 2bduB1 GLU 96 HG2 0.11 0.04 -0.10 -0.04 2.34 2.34 2bduB1 GLU 96 HG3 0.16 -0.07 0.06 -0.04 2.34 2.45 2bduB1 VAL 97 H -0.31 0.56 -0.26 -0.55 8.24 7.68 2bduB1 VAL 97 HA -0.08 0.14 0.43 -0.75 4.13 3.87 2bduB1 VAL 97 HB -0.14 -0.06 0.11 -0.04 2.12 1.99 2bduB1 VAL 97 HG13 -0.55 -0.02 -0.07 -0.04 0.97 0.29 2bduB1 VAL 97 HG23 -0.28 0.05 -0.08 -0.04 0.95 0.60 2bduB1 ASP 98 H -0.11 0.35 -0.58 -0.55 8.40 7.51 2bduB1 ASP 98 HA -0.08 0.04 0.53 -0.75 4.63 4.37 2bduB1 ASP 98 HB2 -0.14 0.18 0.31 -0.04 2.71 3.01 2bduB1 ASP 98 HB3 -0.11 -0.09 0.16 -0.04 2.70 2.62 2bduB1 PRO 99 HA -0.02 0.16 0.50 -0.51 4.44 4.57 2bduB1 PRO 99 HB2 -0.01 0.00 0.03 -0.04 2.28 2.26 2bduB1 PRO 99 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 2bduB1 PRO 99 HG2 -0.03 -0.03 0.06 -0.04 2.03 2.00 2bduB1 PRO 99 HG3 -0.02 0.01 0.10 -0.04 2.03 2.07 2bduB1 PRO 99 HD2 -0.05 0.01 0.28 -0.04 3.68 3.88 2bduB1 PRO 99 HD3 -0.04 0.28 0.31 -0.04 3.65 4.16 2bduB1 VAL 100 H -0.04 -0.00 -0.24 -0.55 8.24 7.41 2bduB1 VAL 100 HA -0.02 0.16 0.64 -0.75 4.13 4.15 2bduB1 VAL 100 HB -0.02 -0.01 -0.04 -0.04 2.12 2.00 2bduB1 VAL 100 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.89 2bduB1 VAL 100 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 2bduB1 LEU 101 H -0.06 0.04 -0.08 -0.55 8.37 7.73 2bduB1 LEU 101 HA -0.02 -0.02 0.42 -0.75 4.35 3.97 2bduB1 LEU 101 HB2 -0.09 0.13 0.02 -0.04 1.64 1.67 2bduB1 LEU 101 HB3 -0.04 0.01 -0.02 -0.04 1.64 1.55 2bduB1 LEU 101 HG -0.02 -0.03 0.01 -0.04 1.64 1.55 2bduB1 LEU 101 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.80 2bduB1 LEU 101 HD23 -0.20 0.02 -0.08 -0.04 0.89 0.58 2bduB1 THR 102 H -0.02 0.01 0.18 -0.55 8.28 7.90 2bduB1 THR 102 HA -0.05 0.27 0.70 -0.75 4.39 4.56 2bduB1 THR 102 HB -0.04 -0.06 0.18 -0.04 4.32 4.36 2bduB1 THR 102 HG23 -0.02 0.05 0.07 -0.04 1.22 1.27 2bduB1 VAL 103 H -0.09 0.20 0.15 -0.55 8.24 7.95 2bduB1 VAL 103 HA -0.45 0.16 0.39 -0.75 4.13 3.48 2bduB1 VAL 103 HB -0.20 0.08 0.11 -0.04 2.12 2.07 2bduB1 VAL 103 HG13 -0.04 0.01 0.08 -0.04 0.97 0.98 2bduB1 VAL 103 HG23 -0.36 0.00 -0.03 -0.04 0.95 0.52 2bduB1 GLU 104 H -0.05 0.07 -0.18 -0.55 8.60 7.90 2bduB1 GLU 104 HA 0.06 0.11 0.42 -0.75 4.29 4.13 2bduB1 GLU 104 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.02 2bduB1 GLU 104 HB3 -0.11 0.06 0.04 -0.04 1.99 1.94 2bduB1 GLU 104 HG2 -0.09 0.06 0.02 -0.04 2.34 2.29 2bduB1 GLU 104 HG3 -0.06 0.01 -0.00 -0.04 2.34 2.25 2bduB1 GLU 105 H 0.00 0.05 -0.21 -0.55 8.60 7.90 2bduB1 GLU 105 HA 0.09 0.12 0.70 -0.75 4.29 4.45 2bduB1 GLU 105 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 2bduB1 GLU 105 HB3 0.12 0.02 0.09 -0.04 1.99 2.19 2bduB1 GLU 105 HG2 0.05 0.05 0.06 -0.04 2.34 2.45 2bduB1 GLU 105 HG3 0.02 -0.08 0.02 -0.04 2.34 2.26 2bduB1 LYS 106 H 0.03 0.30 -0.46 -0.55 8.42 7.74 2bduB1 LYS 106 HA 0.33 0.07 0.58 -0.75 4.32 4.54 2bduB1 LYS 106 HB2 -0.33 0.14 0.08 -0.04 1.87 1.72 2bduB1 LYS 106 HB3 0.22 -0.10 -0.01 -0.04 1.79 1.85 2bduB1 LYS 106 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.21 2bduB1 LYS 106 HG3 -0.08 0.00 -0.16 -0.04 1.46 1.18 2bduB1 LYS 106 HD2 -0.35 -0.13 -0.07 -0.04 1.69 1.09 2bduB1 LYS 106 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 2bduB1 LYS 106 HE2 -0.08 0.01 0.01 -0.04 2.99 2.88 2bduB1 LYS 106 HE3 -0.10 0.01 -0.30 -0.04 2.99 2.56 2bduB1 PHE 107 H 0.37 0.22 -0.19 -0.55 8.34 8.18 2bduB1 PHE 107 HA 0.18 -0.07 0.37 -0.75 4.62 4.35 2bduB1 PHE 107 HB2 0.08 0.28 0.16 -0.04 3.15 3.63 2bduB1 PHE 107 HB3 0.10 0.01 -0.10 -0.04 3.06 3.03 2bduB1 PHE 107 HD2 0.13 0.08 -0.01 -0.04 7.28 7.44 2bduB1 PHE 107 HE2 0.16 0.04 -0.04 -0.04 7.38 7.50 2bduB1 PHE 107 HZ 0.13 -0.03 -0.08 -0.04 7.32 7.30 2bduB1 PRO 108 HA 0.09 0.07 0.60 -0.51 4.44 4.69 2bduB1 PRO 108 HB2 -0.12 0.01 -0.05 -0.04 2.28 2.07 2bduB1 PRO 108 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2bduB1 PRO 108 HG2 -0.05 0.10 0.03 -0.04 2.03 2.07 2bduB1 PRO 108 HG3 0.02 0.01 0.04 -0.04 2.03 2.06 2bduB1 PRO 108 HD2 0.24 0.11 -0.40 -0.04 3.68 3.59 2bduB1 PRO 108 HD3 0.18 0.11 0.04 -0.04 3.65 3.93 2bduB1 TYR 109 H 0.27 0.22 -0.29 -0.55 8.29 7.93 2bduB1 TYR 109 HA 0.26 -0.00 0.27 -0.75 4.56 4.34 2bduB1 TYR 109 HB2 0.19 0.25 0.16 -0.04 3.06 3.63 2bduB1 TYR 109 HB3 0.34 -0.08 0.14 -0.04 2.98 3.34 2bduB1 TYR 109 HD2 0.06 0.03 0.12 -0.04 7.15 7.31 2bduB1 TYR 109 HE2 -0.01 0.03 0.02 -0.04 6.85 6.85 2bduB1 VAL 111 HA -0.08 -0.13 0.33 -0.75 4.13 3.50 2bduB1 VAL 111 HB 0.03 0.20 0.17 -0.04 2.12 2.47 2bduB1 VAL 111 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 2bduB1 VAL 111 HG23 0.03 -0.00 0.07 -0.04 0.95 1.00 2bduB1 GLU 112 H 0.02 0.54 -0.95 -0.55 8.60 7.66 2bduB1 GLU 112 HA -0.01 0.01 0.39 -0.75 4.29 3.92 2bduB1 GLU 112 HB2 0.01 0.14 0.14 -0.04 2.09 2.34 2bduB1 GLU 112 HB3 0.02 -0.08 0.04 -0.04 1.99 1.92 2bduB1 GLU 112 HG2 0.03 -0.07 0.01 -0.04 2.34 2.27 2bduB1 GLU 112 HG3 0.03 0.22 0.02 -0.04 2.34 2.57 2bduB1 TRP 113 H -0.14 0.56 0.31 -0.55 7.97 8.15 2bduB1 TRP 113 HA -0.74 0.05 0.54 -0.75 4.62 3.71 2bduB1 TRP 113 HB2 -0.71 0.15 0.14 -0.04 3.23 2.78 2bduB1 TRP 113 HB3 -0.25 -0.07 0.05 -0.04 3.23 2.92 2bduB1 TRP 113 HD1 -0.28 -0.05 -0.00 -0.04 7.22 6.85 2bduB1 TRP 113 HE1 -0.16 0.01 -0.17 -0.04 10.20 9.84 2bduB1 TRP 113 HE3 -0.01 0.05 -0.07 -0.04 7.59 7.52 2bduB1 TRP 113 HZ2 -0.09 -0.01 0.01 -0.04 7.44 7.31 2bduB1 TRP 113 HZ3 0.06 0.01 -0.05 -0.04 7.13 7.11 2bduB1 TRP 113 HH2 0.13 0.01 -0.00 -0.04 7.19 7.29 2bduB1 TYR 114 H 0.11 0.19 -0.08 -0.55 8.29 7.96 2bduB1 TYR 114 HA -0.70 0.01 0.48 -0.75 4.56 3.60 2bduB1 TYR 114 HB2 -0.27 0.11 0.09 -0.04 3.06 2.95 2bduB1 TYR 114 HB3 -0.60 0.02 0.03 -0.04 2.98 2.39 2bduB1 TYR 114 HD2 -0.33 0.03 0.05 -0.04 7.15 6.86 2bduB1 TYR 114 HE2 -0.27 0.13 0.10 -0.04 6.85 6.77 2bduB1 THR 115 H -0.03 0.54 -0.21 -0.55 8.28 8.03 2bduB1 THR 115 HA 0.02 0.01 0.41 -0.75 4.39 4.07 2bduB1 THR 115 HB 0.00 0.06 0.16 -0.04 4.32 4.50 2bduB1 THR 115 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 2bduB1 LYS 116 H -0.03 0.75 0.01 -0.55 8.42 8.59 2bduB1 LYS 116 HA 0.04 0.03 0.52 -0.75 4.32 4.15 2bduB1 LYS 116 HB2 0.01 0.15 0.26 -0.04 1.87 2.25 2bduB1 LYS 116 HB3 0.07 -0.07 0.02 -0.04 1.79 1.77 2bduB1 LYS 116 HG2 0.06 -0.05 0.06 -0.04 1.46 1.49 2bduB1 LYS 116 HG3 0.04 0.00 0.10 -0.04 1.46 1.55 2bduB1 LYS 116 HD2 0.04 0.06 -0.05 -0.04 1.69 1.69 2bduB1 LYS 116 HD3 0.17 -0.05 0.01 -0.04 1.68 1.77 2bduB1 LYS 116 HE2 0.09 -0.01 0.01 -0.04 2.99 3.03 2bduB1 LYS 116 HE3 0.14 -0.01 -0.01 -0.04 2.99 3.08 2bduB1 SER 117 H -0.06 0.55 -0.16 -0.55 8.46 8.25 2bduB1 SER 117 HA 0.08 0.06 0.44 -0.75 4.49 4.32 2bduB1 SER 117 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 2bduB1 SER 117 HB3 -0.01 0.12 0.10 -0.04 3.93 4.09 2bduB1 HIS 118 H -0.09 0.73 -0.02 -0.55 8.41 8.48 2bduB1 HIS 118 HA 0.07 -0.01 0.54 -0.75 4.63 4.48 2bduB1 HIS 118 HB2 -0.07 0.16 0.16 -0.04 3.26 3.47 2bduB1 HIS 118 HB3 0.03 -0.05 -0.05 -0.04 3.20 3.08 2bduB1 HIS 118 HD2 0.01 -0.06 -0.04 -0.04 6.97 6.83 2bduB1 HIS 118 HE1 -0.37 0.02 0.01 -0.04 7.75 7.37 2bduB1 GLY 119 H 0.12 0.49 -0.31 -0.55 8.43 8.19 2bduB1 GLY 119 HA2 0.11 0.02 0.33 -0.51 4.01 3.97 2bduB1 GLY 119 HA3 0.09 0.13 0.28 -0.51 4.01 3.99 2bduB1 LEU 120 H 0.09 0.29 -0.39 -0.55 8.37 7.81 2bduB1 LEU 120 HA 0.06 0.07 0.56 -0.75 4.35 4.28 2bduB1 LEU 120 HB2 0.09 0.12 0.15 -0.04 1.64 1.96 2bduB1 LEU 120 HB3 0.06 -0.06 0.01 -0.04 1.64 1.61 2bduB1 LEU 120 HG 0.07 0.15 0.04 -0.04 1.64 1.86 2bduB1 LEU 120 HD13 0.07 -0.02 -0.08 -0.04 0.93 0.86 2bduB1 LEU 120 HD23 0.05 -0.02 0.02 -0.04 0.89 0.90 2bduB1 LEU 121 H 0.11 0.35 -0.24 -0.55 8.37 8.04 2bduB1 LEU 121 HA 0.04 0.07 0.52 -0.75 4.35 4.22 2bduB1 LEU 121 HB2 0.11 0.13 0.12 -0.04 1.64 1.96 2bduB1 LEU 121 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.52 2bduB1 LEU 121 HG 0.07 0.26 0.08 -0.04 1.64 2.01 2bduB1 LEU 121 HD13 -0.31 -0.04 -0.02 -0.04 0.93 0.51 2bduB1 LEU 121 HD23 -0.02 -0.02 -0.13 -0.04 0.89 0.68 2bduB1 ILE 122 H 0.10 0.58 -0.08 -0.55 8.25 8.31 2bduB1 ILE 122 HA 0.01 -0.01 0.30 -0.75 4.18 3.72 2bduB1 ILE 122 HB 0.07 0.09 0.02 -0.04 1.89 2.03 2bduB1 ILE 122 HG12 0.01 -0.08 -0.30 -0.04 1.49 1.08 2bduB1 ILE 122 HG13 0.17 0.14 -0.05 -0.04 1.21 1.43 2bduB1 ILE 122 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 2bduB1 ILE 122 HD13 0.17 -0.02 -0.22 -0.04 0.88 0.77 2bduB1 GLU 123 H 0.05 0.22 -0.64 -0.55 8.60 7.69 2bduB1 GLU 123 HA 0.03 0.04 0.45 -0.75 4.29 4.06 2bduB1 GLU 123 HB2 0.04 0.16 0.13 -0.04 2.09 2.38 2bduB1 GLU 123 HB3 0.03 -0.08 0.03 -0.04 1.99 1.92 2bduB1 GLU 123 HG2 0.03 -0.06 0.04 -0.04 2.34 2.30 2bduB1 GLU 123 HG3 0.04 0.20 0.07 -0.04 2.34 2.61 2bduB1 GLN 124 H 0.03 0.32 -0.32 -0.55 8.47 7.94 2bduB1 GLN 124 HA 0.02 0.00 0.48 -0.75 4.36 4.10 2bduB1 GLN 124 HB2 0.02 0.08 0.12 -0.04 2.15 2.32 2bduB1 GLN 124 HB3 0.01 0.23 0.22 -0.04 2.02 2.44 2bduB1 GLN 124 HG2 0.03 0.23 0.12 -0.04 2.40 2.74 2bduB1 GLN 124 HG3 0.02 -0.07 0.08 -0.04 2.39 2.38 2bduB1 GLN 124 HE21 0.02 -0.10 0.02 -0.04 6.97 6.88 2bduB1 GLN 124 HE22 0.03 0.13 0.00 -0.04 7.69 7.80 2bduB1 GLY 125 H 0.02 0.24 -0.47 -0.55 8.43 7.67 2bduB1 GLY 125 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 2bduB1 GLY 125 HA3 0.01 0.03 0.41 -0.51 4.01 3.96 2bduB1 ILE 126 H 0.02 0.16 0.08 -0.55 8.25 7.96 2bduB1 ILE 126 HA 0.02 0.32 0.94 -0.75 4.18 4.71 2bduB1 ILE 126 HB 0.01 -0.04 0.05 -0.04 1.89 1.87 2bduB1 ILE 126 HG12 0.00 -0.04 -0.14 -0.04 1.49 1.27 2bduB1 ILE 126 HG13 0.01 0.18 -0.63 -0.04 1.21 0.73 2bduB1 ILE 126 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 2bduB1 ILE 126 HD13 -0.00 0.05 -0.13 -0.04 0.88 0.75 2bduB1 PRO 127 HA 0.04 0.26 0.89 -0.51 4.44 5.12 2bduB1 PRO 127 HB2 -0.04 -0.22 0.06 -0.04 2.28 2.04 2bduB1 PRO 127 HB3 -0.02 0.14 0.10 -0.04 2.02 2.20 2bduB1 PRO 127 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 2bduB1 PRO 127 HG3 0.00 0.13 0.04 -0.04 2.03 2.16 2bduB1 PRO 127 HD2 0.00 -0.03 0.23 -0.04 3.68 3.84 2bduB1 PRO 127 HD3 0.01 0.47 0.40 -0.04 3.65 4.49 2bduB1 LYS 128 H -0.28 0.65 0.33 -0.55 8.42 8.56 2bduB1 LYS 128 HA -0.25 0.03 0.48 -0.75 4.32 3.83 2bduB1 LYS 128 HB2 -1.83 0.01 0.12 -0.04 1.87 0.12 2bduB1 LYS 128 HB3 -0.54 0.03 0.20 -0.04 1.79 1.44 2bduB1 LYS 128 HG2 -0.29 0.02 -0.15 -0.04 1.46 1.00 2bduB1 LYS 128 HG3 -0.32 -0.05 0.02 -0.04 1.46 1.08 2bduB1 LYS 128 HD2 -0.90 -0.02 0.01 -0.04 1.69 0.74 2bduB1 LYS 128 HD3 -0.43 0.03 -0.00 -0.04 1.68 1.23 2bduB1 LYS 128 HE2 -0.13 0.03 -0.03 -0.04 2.99 2.81 2bduB1 LYS 128 HE3 -0.11 -0.03 -0.02 -0.04 2.99 2.80 2bduB1 ALA 129 H -0.15 0.18 -0.11 -0.55 8.40 7.78 2bduB1 ALA 129 HA -0.09 0.06 0.30 -0.75 4.34 3.85 2bduB1 ALA 129 HB3 -0.07 0.03 0.06 -0.04 1.41 1.39 2bduB1 LYS 130 H -0.05 0.28 -0.38 -0.55 8.42 7.72 2bduB1 LYS 130 HA -0.03 0.10 0.68 -0.75 4.32 4.31 2bduB1 LYS 130 HB2 -0.02 0.16 0.09 -0.04 1.87 2.06 2bduB1 LYS 130 HB3 -0.02 -0.06 0.11 -0.04 1.79 1.79 2bduB1 LYS 130 HG2 -0.03 -0.08 -0.05 -0.04 1.46 1.26 2bduB1 LYS 130 HG3 -0.01 0.08 0.05 -0.04 1.46 1.53 2bduB1 LYS 130 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 2bduB1 LYS 130 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2bduB1 LYS 130 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.96 2bduB1 LYS 130 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2bduB1 LEU 131 H -0.04 0.56 -0.18 -0.55 8.37 8.16 2bduB1 LEU 131 HA -0.02 0.01 0.23 -0.75 4.35 3.81 2bduB1 LEU 131 HB2 -0.02 0.08 0.07 -0.04 1.64 1.73 2bduB1 LEU 131 HB3 -0.02 -0.06 -0.03 -0.04 1.64 1.49 2bduB1 LEU 131 HG 0.01 0.18 0.07 -0.04 1.64 1.86 2bduB1 LEU 131 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.91 2bduB1 LEU 131 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.74 2bduB1 LYS 132 H -0.03 0.21 -0.18 -0.55 8.42 7.86 2bduB1 LYS 132 HA -0.03 0.07 0.53 -0.75 4.32 4.14 2bduB1 LYS 132 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 2bduB1 LYS 132 HB3 -0.03 0.04 0.10 -0.04 1.79 1.85 2bduB1 LYS 132 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 2bduB1 LYS 132 HG3 -0.02 0.01 -0.02 -0.04 1.46 1.39 2bduB1 LYS 132 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.63 2bduB1 LYS 132 HD3 -0.02 0.01 0.00 -0.04 1.68 1.62 2bduB1 LYS 132 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2bduB1 LYS 132 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 2bduB1 GLU 133 H -0.02 0.16 -0.14 -0.55 8.60 8.05 2bduB1 GLU 133 HA -0.02 0.05 0.37 -0.75 4.29 3.94 2bduB1 GLU 133 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 2bduB1 GLU 133 HB3 -0.02 -0.00 0.04 -0.04 1.99 1.97 2bduB1 GLU 133 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.32 2bduB1 GLU 133 HG3 -0.02 0.02 0.13 -0.04 2.34 2.43 2bduB1 ILE 134 H -0.02 0.54 -0.05 -0.55 8.25 8.17 2bduB1 ILE 134 HA -0.02 -0.01 0.31 -0.75 4.18 3.71 2bduB1 ILE 134 HB -0.02 0.01 0.07 -0.04 1.89 1.91 2bduB1 ILE 134 HG12 -0.01 -0.08 0.02 -0.04 1.49 1.37 2bduB1 ILE 134 HG13 -0.01 -0.01 0.03 -0.04 1.21 1.18 2bduB1 ILE 134 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2bduB1 ILE 134 HD13 -0.01 -0.02 -0.19 -0.04 0.88 0.62 2bduB1 VAL 135 H -0.03 0.61 -0.17 -0.55 8.24 8.10 2bduB1 VAL 135 HA -0.03 -0.06 0.35 -0.75 4.13 3.64 2bduB1 VAL 135 HB -0.03 0.11 0.12 -0.04 2.12 2.28 2bduB1 VAL 135 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.60 2bduB1 VAL 135 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.88 2bduB1 ALA 136 H -0.02 0.62 -0.05 -0.55 8.40 8.40 2bduB1 ALA 136 HA -0.02 0.01 0.43 -0.75 4.34 4.00 2bduB1 ALA 136 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2bduB1 ASP 137 H -0.02 0.48 -0.16 -0.55 8.40 8.15 2bduB1 ASP 137 HA -0.01 0.22 1.03 -0.75 4.63 5.11 2bduB1 ASP 137 HB2 -0.01 -0.06 0.19 -0.04 2.71 2.78 2bduB1 ASP 137 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.62 2bduB1 SER 138 H -0.03 0.39 -0.30 -0.55 8.46 7.98 2bduB1 SER 138 HA -0.02 0.07 0.55 -0.75 4.49 4.33 2bduB1 SER 138 HB2 -0.03 -0.16 0.12 -0.04 3.95 3.84 2bduB1 SER 138 HB3 -0.03 0.17 0.13 -0.04 3.93 4.16 2bduB1 ASP 139 H -0.03 0.07 0.09 -0.55 8.40 7.98 2bduB1 ASP 139 HA -0.04 0.32 0.91 -0.75 4.63 5.07 2bduB1 ASP 139 HB2 -0.03 -0.05 0.13 -0.04 2.71 2.72 2bduB1 ASP 139 HB3 -0.02 -0.01 0.18 -0.04 2.70 2.81 2bduB1 VAL 140 H -0.05 0.13 -0.48 -0.55 8.24 7.28 2bduB1 VAL 140 HA -0.08 0.12 0.20 -0.75 4.13 3.62 2bduB1 VAL 140 HB -0.04 -0.08 -0.04 -0.04 2.12 1.93 2bduB1 VAL 140 HG13 -0.06 0.04 -0.07 -0.04 0.97 0.84 2bduB1 VAL 140 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2bduB1 LEU 142 HA -0.23 -0.08 0.35 -0.75 4.35 3.64 2bduB1 LEU 142 HB2 -0.90 -0.04 0.02 -0.04 1.64 0.68 2bduB1 LEU 142 HB3 -0.31 0.03 0.04 -0.04 1.64 1.37 2bduB1 LEU 142 HG -0.36 0.02 -0.12 -0.04 1.64 1.14 2bduB1 LEU 142 HD13 -0.56 -0.00 -0.10 -0.04 0.93 0.23 2bduB1 LEU 142 HD23 -0.10 -0.03 -0.14 -0.04 0.89 0.58 2bduB1 LYS 143 H -0.13 0.69 0.14 -0.55 8.42 8.56 2bduB1 LYS 143 HA -0.03 0.07 0.39 -0.75 4.32 3.99 2bduB1 LYS 143 HB2 -0.14 0.01 -0.11 -0.04 1.87 1.60 2bduB1 LYS 143 HB3 -0.07 -0.15 -0.34 -0.04 1.79 1.19 2bduB1 LYS 143 HG2 -0.15 -0.11 -0.29 -0.04 1.46 0.87 2bduB1 LYS 143 HG3 -0.26 0.07 -0.69 -0.04 1.46 0.54 2bduB1 LYS 143 HD2 -0.49 0.06 -0.20 -0.04 1.69 1.02 2bduB1 LYS 143 HD3 -0.28 -0.13 -0.23 -0.04 1.68 1.00 2bduB1 LYS 143 HE2 -0.50 0.21 -0.31 -0.04 2.99 2.35 2bduB1 LYS 143 HE3 -1.51 -0.02 -0.01 -0.04 2.99 1.41 2bduB1 GLU 144 H 0.05 0.54 0.41 -0.55 8.60 9.05 2bduB1 GLU 144 HA 0.11 0.03 0.62 -0.75 4.29 4.30 2bduB1 GLU 144 HB2 0.08 0.11 0.22 -0.04 2.09 2.46 2bduB1 GLU 144 HB3 0.05 -0.08 0.23 -0.04 1.99 2.15 2bduB1 GLU 144 HG2 0.04 -0.08 -0.10 -0.04 2.34 2.16 2bduB1 GLU 144 HG3 0.05 -0.01 0.09 -0.04 2.34 2.43 2bduB1 GLY 145 H -0.00 0.17 0.24 -0.55 8.43 8.29 2bduB1 GLY 145 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 2bduB1 GLY 145 HA3 0.04 0.09 0.65 -0.51 4.01 4.27 2bduB1 TYR 146 H 0.12 0.40 -0.00 -0.55 8.29 8.27 2bduB1 TYR 146 HA 0.18 0.06 0.41 -0.75 4.56 4.45 2bduB1 TYR 146 HB2 0.39 -0.01 0.04 -0.04 3.06 3.44 2bduB1 TYR 146 HB3 0.09 0.25 0.05 -0.04 2.98 3.33 2bduB1 TYR 146 HD2 0.14 0.16 -0.24 -0.04 7.15 7.16 2bduB1 TYR 146 HE2 0.03 0.11 -0.03 -0.04 6.85 6.92 2bduB1 GLU 147 H -0.59 0.06 -0.12 -0.55 8.60 7.41 2bduB1 GLU 147 HA 0.16 0.19 0.42 -0.75 4.29 4.31 2bduB1 GLU 147 HB2 -0.52 0.05 0.08 -0.04 2.09 1.66 2bduB1 GLU 147 HB3 -0.17 -0.05 0.04 -0.04 1.99 1.77 2bduB1 GLU 147 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 2bduB1 GLU 147 HG3 0.09 -0.01 0.07 -0.04 2.34 2.45 2bduB1 ASN 148 H 0.01 0.02 -0.28 -0.55 8.53 7.74 2bduB1 ASN 148 HA 0.07 0.10 0.46 -0.75 4.76 4.64 2bduB1 ASN 148 HB2 0.03 -0.12 0.06 -0.04 2.88 2.81 2bduB1 ASN 148 HB3 0.10 0.13 -0.09 -0.04 2.79 2.89 2bduB1 ASN 148 HD21 0.03 0.04 -0.03 -0.04 7.03 7.04 2bduB1 ASN 148 HD22 0.02 -0.07 -0.01 -0.04 7.74 7.64 2bduB1 PHE 149 H 0.25 0.34 -0.11 -0.55 8.34 8.27 2bduB1 PHE 149 HA -0.01 0.06 0.49 -0.75 4.62 4.41 2bduB1 PHE 149 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 2bduB1 PHE 149 HB3 -0.04 0.02 0.21 -0.04 3.06 3.20 2bduB1 PHE 149 HD2 -0.67 -0.02 -0.06 -0.04 7.28 6.48 2bduB1 PHE 149 HE2 -0.34 -0.00 -0.11 -0.04 7.38 6.89 2bduB1 PHE 149 HZ -0.07 0.02 -0.12 -0.04 7.32 7.11 2bduB1 PHE 150 H 0.44 0.61 -0.01 -0.55 8.34 8.83 2bduB1 PHE 150 HA -0.00 0.05 0.34 -0.75 4.62 4.26 2bduB1 PHE 150 HB2 0.28 0.10 0.16 -0.04 3.15 3.65 2bduB1 PHE 150 HB3 0.29 0.01 0.07 -0.04 3.06 3.38 2bduB1 PHE 150 HD2 0.31 0.10 0.05 -0.04 7.28 7.70 2bduB1 PHE 150 HE2 0.22 -0.02 -0.05 -0.04 7.38 7.48 2bduB1 PHE 150 HZ 0.26 -0.05 -0.08 -0.04 7.32 7.41 2bduB1 GLY 151 H 0.24 0.32 -0.40 -0.55 8.43 8.04 2bduB1 GLY 151 HA2 0.08 0.01 0.39 -0.51 4.01 3.98 2bduB1 GLY 151 HA3 0.11 0.12 0.33 -0.51 4.01 4.06 2bduB1 LYS 152 H 0.06 0.62 -0.06 -0.55 8.42 8.48 2bduB1 LYS 152 HA 0.10 0.03 0.51 -0.75 4.32 4.20 2bduB1 LYS 152 HB2 -0.00 0.10 0.12 -0.04 1.87 2.05 2bduB1 LYS 152 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 2bduB1 LYS 152 HG2 0.05 0.13 0.09 -0.04 1.46 1.69 2bduB1 LYS 152 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 2bduB1 LYS 152 HD2 0.11 0.02 0.02 -0.04 1.69 1.80 2bduB1 LYS 152 HD3 0.07 -0.07 -0.06 -0.04 1.68 1.58 2bduB1 LYS 152 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 2bduB1 LYS 152 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2bduB1 LEU 153 H -0.04 0.36 -0.33 -0.55 8.37 7.81 2bduB1 LEU 153 HA 0.01 0.05 0.38 -0.75 4.35 4.03 2bduB1 LEU 153 HB2 -0.11 0.05 0.07 -0.04 1.64 1.61 2bduB1 LEU 153 HB3 -0.05 0.11 -0.03 -0.04 1.64 1.63 2bduB1 LEU 153 HG -0.31 0.01 -0.01 -0.04 1.64 1.30 2bduB1 LEU 153 HD13 -1.00 -0.02 -0.16 -0.04 0.93 -0.29 2bduB1 LEU 153 HD23 -0.12 0.00 -0.11 -0.04 0.89 0.62 2bduB1 GLN 154 H 0.05 0.57 -0.04 -0.55 8.47 8.50 2bduB1 GLN 154 HA 0.03 0.01 0.39 -0.75 4.36 4.04 2bduB1 GLN 154 HB2 -0.06 -0.05 0.09 -0.04 2.15 2.10 2bduB1 GLN 154 HB3 -0.26 0.09 0.15 -0.04 2.02 1.96 2bduB1 GLN 154 HG2 -0.56 -0.02 -0.01 -0.04 2.40 1.76 2bduB1 GLN 154 HG3 -0.17 0.06 -0.21 -0.04 2.39 2.03 2bduB1 GLN 154 HE21 0.02 -0.05 0.05 -0.04 6.97 6.95 2bduB1 GLN 154 HE22 -0.05 0.06 0.02 -0.04 7.69 7.68 2bduB1 GLN 155 H -0.01 0.49 -0.23 -0.55 8.47 8.17 2bduB1 GLN 155 HA -0.10 -0.03 0.42 -0.75 4.36 3.90 2bduB1 GLN 155 HB2 -0.03 0.06 0.16 -0.04 2.15 2.29 2bduB1 GLN 155 HB3 0.05 0.14 0.16 -0.04 2.02 2.32 2bduB1 GLN 155 HG2 -0.35 0.02 -0.07 -0.04 2.40 1.95 2bduB1 GLN 155 HG3 -0.11 -0.07 0.06 -0.04 2.39 2.23 2bduB1 GLN 155 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.91 2bduB1 GLN 155 HE22 -0.10 -0.02 -0.01 -0.04 7.69 7.52 2bduB1 HIS 156 H 0.12 0.39 -0.29 -0.55 8.41 8.09 2bduB1 HIS 156 HA -0.00 0.15 0.86 -0.75 4.63 4.88 2bduB1 HIS 156 HB2 -0.01 0.07 0.10 -0.04 3.26 3.39 2bduB1 HIS 156 HB3 0.00 -0.05 0.16 -0.04 3.20 3.26 2bduB1 HIS 156 HD2 0.00 -0.03 0.06 -0.04 6.97 6.95 2bduB1 HIS 156 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2bduB1 GLY 157 H 0.03 0.27 -0.42 -0.55 8.43 7.75 2bduB1 GLY 157 HA2 0.04 -0.04 0.28 -0.51 4.01 3.77 2bduB1 GLY 157 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 2bduB1 ILE 158 H 0.07 0.29 -0.14 -0.55 8.25 7.92 2bduB1 ILE 158 HA 0.06 0.25 0.57 -0.75 4.18 4.31 2bduB1 ILE 158 HB 0.02 -0.17 0.04 -0.04 1.89 1.73 2bduB1 ILE 158 HG12 0.07 -0.06 -0.01 -0.04 1.49 1.45 2bduB1 ILE 158 HG13 0.00 -0.08 -0.06 -0.04 1.21 1.03 2bduB1 ILE 158 HG23 0.04 0.08 -0.23 -0.04 0.93 0.78 2bduB1 ILE 158 HD13 0.05 0.05 -0.08 -0.04 0.88 0.86 2bduB1 PRO 159 HA 0.16 0.13 0.61 -0.51 4.44 4.82 2bduB1 PRO 159 HB2 0.14 -0.07 0.17 -0.04 2.28 2.48 2bduB1 PRO 159 HB3 0.14 -0.02 0.08 -0.04 2.02 2.18 2bduB1 PRO 159 HG2 0.01 0.03 0.14 -0.04 2.03 2.18 2bduB1 PRO 159 HG3 0.03 0.01 0.12 -0.04 2.03 2.15 2bduB1 PRO 159 HD2 0.06 0.35 0.41 -0.04 3.68 4.46 2bduB1 PRO 159 HD3 0.05 0.32 0.40 -0.04 3.65 4.38 2bduB1 VAL 160 H 0.23 0.70 0.36 -0.55 8.24 8.98 2bduB1 VAL 160 HA 0.22 0.17 0.94 -0.75 4.13 4.71 2bduB1 VAL 160 HB 0.23 -0.05 -0.00 -0.04 2.12 2.26 2bduB1 VAL 160 HG13 0.25 -0.04 -0.22 -0.04 0.97 0.92 2bduB1 VAL 160 HG23 0.04 0.05 -0.22 -0.04 0.95 0.78 2bduB1 PHE 161 H 0.36 0.70 0.23 -0.55 8.34 9.09 2bduB1 PHE 161 HA -0.06 0.17 0.94 -0.75 4.62 4.91 2bduB1 PHE 161 HB2 0.02 0.04 0.00 -0.04 3.15 3.17 2bduB1 PHE 161 HB3 0.19 0.01 0.29 -0.04 3.06 3.51 2bduB1 PHE 161 HD2 -0.77 -0.03 -0.09 -0.04 7.28 6.36 2bduB1 PHE 161 HE2 -0.70 -0.05 -0.12 -0.04 7.38 6.47 2bduB1 PHE 161 HZ -0.50 0.01 -0.11 -0.04 7.32 6.68 2bduB1 ILE 162 H -0.10 0.67 0.23 -0.55 8.25 8.51 2bduB1 ILE 162 HA 0.16 0.29 0.90 -0.75 4.18 4.77 2bduB1 ILE 162 HB -0.03 -0.06 0.10 -0.04 1.89 1.86 2bduB1 ILE 162 HG12 0.25 0.05 -0.17 -0.04 1.49 1.59 2bduB1 ILE 162 HG13 0.17 0.07 -0.16 -0.04 1.21 1.24 2bduB1 ILE 162 HG23 0.13 -0.02 -0.29 -0.04 0.93 0.72 2bduB1 ILE 162 HD13 0.30 -0.02 -0.14 -0.04 0.88 0.98 2bduB1 PHE 163 H 0.23 0.82 0.28 -0.55 8.34 9.12 2bduB1 PHE 163 HA -0.15 0.24 0.85 -0.75 4.62 4.80 2bduB1 PHE 163 HB2 0.26 0.06 -0.22 -0.04 3.15 3.21 2bduB1 PHE 163 HB3 0.20 0.00 0.03 -0.04 3.06 3.25 2bduB1 PHE 163 HD2 0.17 0.09 -0.14 -0.04 7.28 7.36 2bduB1 PHE 163 HE2 0.09 0.09 -0.14 -0.04 7.38 7.38 2bduB1 PHE 163 HZ 0.08 -0.16 -0.05 -0.04 7.32 7.16 2bduB1 SER 164 H 0.20 0.77 0.33 -0.55 8.46 9.21 2bduB1 SER 164 HA 0.00 0.07 0.84 -0.75 4.49 4.64 2bduB1 SER 164 HB2 0.08 0.03 -0.20 -0.04 3.95 3.83 2bduB1 SER 164 HB3 -0.03 0.14 -0.04 -0.04 3.93 3.97 2bduB1 ALA 165 H -0.05 0.13 0.14 -0.55 8.40 8.08 2bduB1 ALA 165 HA -0.07 0.25 0.57 -0.75 4.34 4.34 2bduB1 ALA 165 HB3 -0.10 0.02 -0.07 -0.04 1.41 1.22 2bduB1 GLY 166 H 0.00 -0.09 -0.43 -0.55 8.43 7.37 2bduB1 GLY 166 HA2 0.05 0.10 0.44 -0.51 4.01 4.09 2bduB1 GLY 166 HA3 0.01 -0.11 0.31 -0.51 4.01 3.72 2bduB1 ILE 167 H -0.04 0.04 0.07 -0.55 8.25 7.77 2bduB1 ILE 167 HA -0.02 0.47 0.99 -0.75 4.18 4.85 2bduB1 ILE 167 HB -0.05 -0.09 0.07 -0.04 1.89 1.78 2bduB1 ILE 167 HG12 0.09 0.16 -0.01 -0.04 1.49 1.69 2bduB1 ILE 167 HG13 0.10 -0.12 -0.22 -0.04 1.21 0.93 2bduB1 ILE 167 HG23 0.00 -0.03 -0.04 -0.04 0.93 0.82 2bduB1 ILE 167 HD13 -0.11 0.03 -0.06 -0.04 0.88 0.70 2bduB1 GLY 168 H -0.41 0.79 0.02 -0.55 8.43 8.28 2bduB1 GLY 168 HA2 -0.60 0.04 0.04 -0.51 4.01 2.98 2bduB1 GLY 168 HA3 -1.85 0.13 0.05 -0.51 4.01 1.83 2bduB1 ASP 169 H -0.29 0.13 -0.09 -0.55 8.40 7.60 2bduB1 ASP 169 HA 0.04 0.14 0.38 -0.75 4.63 4.43 2bduB1 ASP 169 HB2 0.01 0.01 0.00 -0.04 2.71 2.70 2bduB1 ASP 169 HB3 0.11 0.08 0.04 -0.04 2.70 2.88 2bduB1 VAL 170 H -0.13 0.08 -0.35 -0.55 8.24 7.29 2bduB1 VAL 170 HA -0.08 0.14 0.45 -0.75 4.13 3.89 2bduB1 VAL 170 HB -0.10 0.00 0.10 -0.04 2.12 2.08 2bduB1 VAL 170 HG13 -0.06 0.05 -0.08 -0.04 0.97 0.84 2bduB1 VAL 170 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.84 2bduB1 LEU 171 H -0.26 0.42 -0.07 -0.55 8.37 7.91 2bduB1 LEU 171 HA -0.56 0.02 0.33 -0.75 4.35 3.38 2bduB1 LEU 171 HB2 -0.42 -0.07 0.02 -0.04 1.64 1.13 2bduB1 LEU 171 HB3 -0.43 0.13 0.05 -0.04 1.64 1.35 2bduB1 LEU 171 HG -1.82 -0.06 -0.06 -0.04 1.64 -0.35 2bduB1 LEU 171 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.39 2bduB1 LEU 171 HD23 -0.61 0.02 -0.34 -0.04 0.89 -0.08 2bduB1 GLU 172 H -0.26 0.56 -0.16 -0.55 8.60 8.20 2bduB1 GLU 172 HA -0.51 0.04 0.36 -0.75 4.29 3.43 2bduB1 GLU 172 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 2bduB1 GLU 172 HB3 0.18 0.01 -0.05 -0.04 1.99 2.08 2bduB1 GLU 172 HG2 -0.11 -0.02 -0.03 -0.04 2.34 2.14 2bduB1 GLU 172 HG3 0.01 0.20 0.02 -0.04 2.34 2.53 2bduB1 GLU 173 H -0.09 0.40 -0.27 -0.55 8.60 8.09 2bduB1 GLU 173 HA -0.03 0.01 0.59 -0.75 4.29 4.12 2bduB1 GLU 173 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 2bduB1 GLU 173 HB3 -0.05 0.05 0.11 -0.04 1.99 2.05 2bduB1 GLU 173 HG2 -0.03 -0.00 -0.26 -0.04 2.34 2.00 2bduB1 GLU 173 HG3 -0.04 0.04 -0.08 -0.04 2.34 2.22 2bduB1 VAL 174 H -0.13 0.63 -0.07 -0.55 8.24 8.12 2bduB1 VAL 174 HA -0.07 0.06 0.36 -0.75 4.13 3.73 2bduB1 VAL 174 HB -0.12 0.09 0.12 -0.04 2.12 2.16 2bduB1 VAL 174 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 2bduB1 VAL 174 HG23 -0.03 0.05 -0.03 -0.04 0.95 0.90 2bduB1 ILE 175 H -0.23 0.48 -0.17 -0.55 8.25 7.78 2bduB1 ILE 175 HA -0.19 0.07 0.36 -0.75 4.18 3.66 2bduB1 ILE 175 HB -0.40 -0.04 -0.18 -0.04 1.89 1.23 2bduB1 ILE 175 HG12 -0.52 0.19 0.05 -0.04 1.49 1.17 2bduB1 ILE 175 HG13 -0.64 0.06 -0.06 -0.04 1.21 0.53 2bduB1 ILE 175 HG23 -0.13 0.00 -0.11 -0.04 0.93 0.66 2bduB1 ILE 175 HD13 -0.71 -0.01 -0.14 -0.04 0.88 -0.03 2bduB1 ARG 176 H -0.07 0.57 -0.18 -0.55 8.46 8.23 2bduB1 ARG 176 HA 0.03 -0.03 0.54 -0.75 4.34 4.13 2bduB1 ARG 176 HB2 0.18 -0.00 0.10 -0.04 1.90 2.14 2bduB1 ARG 176 HB3 0.03 0.09 0.23 -0.04 1.80 2.10 2bduB1 ARG 176 HG2 0.00 0.03 -0.23 -0.04 1.67 1.44 2bduB1 ARG 176 HG3 0.02 -0.02 -0.00 -0.04 1.67 1.63 2bduB1 ARG 176 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2bduB1 ARG 176 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.12 2bduB1 GLN 177 H -0.04 0.61 -0.01 -0.55 8.47 8.49 2bduB1 GLN 177 HA -0.02 0.02 0.51 -0.75 4.36 4.12 2bduB1 GLN 177 HB2 -0.04 0.11 0.05 -0.04 2.15 2.23 2bduB1 GLN 177 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.97 2bduB1 GLN 177 HG2 -0.02 -0.07 0.04 -0.04 2.40 2.30 2bduB1 GLN 177 HG3 -0.03 0.14 0.11 -0.04 2.39 2.57 2bduB1 GLN 177 HE21 -0.03 0.32 0.17 -0.04 6.97 7.39 2bduB1 GLN 177 HE22 -0.02 -0.11 0.06 -0.04 7.69 7.57 2bduB1 ALA 178 H -0.08 0.39 -0.34 -0.55 8.40 7.83 2bduB1 ALA 178 HA 0.00 0.11 0.68 -0.75 4.34 4.38 2bduB1 ALA 178 HB3 -0.16 -0.02 0.04 -0.04 1.41 1.23 2bduB1 GLY 179 H -0.03 0.44 -0.51 -0.55 8.43 7.78 2bduB1 GLY 179 HA2 -0.02 0.04 0.30 -0.51 4.01 3.82 2bduB1 GLY 179 HA3 0.03 0.03 0.39 -0.51 4.01 3.96 2bduB1 VAL 180 H -0.17 0.47 -0.14 -0.55 8.24 7.84 2bduB1 VAL 180 HA -0.56 0.22 0.87 -0.75 4.13 3.90 2bduB1 VAL 180 HB -0.68 -0.07 0.12 -0.04 2.12 1.45 2bduB1 VAL 180 HG13 0.29 0.05 -0.23 -0.04 0.97 1.04 2bduB1 VAL 180 HG23 -0.51 -0.01 -0.12 -0.04 0.95 0.27 2bduB1 TYR 181 H -0.16 0.18 -0.24 -0.55 8.29 7.51 2bduB1 TYR 181 HA -0.23 0.14 0.66 -0.75 4.56 4.37 2bduB1 TYR 181 HB2 -0.17 -0.10 -0.35 -0.04 3.06 2.40 2bduB1 TYR 181 HB3 -0.12 -0.00 0.09 -0.04 2.98 2.90 2bduB1 TYR 181 HD2 -0.06 0.07 -0.04 -0.04 7.15 7.08 2bduB1 TYR 181 HE2 -0.00 0.07 -0.08 -0.04 6.85 6.80 2bduB1 HIS 182 H -0.02 0.34 -0.14 -0.55 8.41 8.04 2bduB1 HIS 182 HA 0.02 0.12 0.45 -0.75 4.63 4.47 2bduB1 HIS 182 HB2 0.13 -0.00 -0.00 -0.04 3.26 3.34 2bduB1 HIS 182 HB3 0.06 -0.05 0.10 -0.04 3.20 3.27 2bduB1 HIS 182 HD2 0.21 0.07 -0.05 -0.04 6.97 7.16 2bduB1 HIS 182 HE1 0.06 0.10 0.01 -0.04 7.75 7.87 2bduB1 SER 183 H 0.11 0.14 0.12 -0.55 8.46 8.29 2bduB1 SER 183 HA 0.01 0.11 0.34 -0.75 4.49 4.20 2bduB1 SER 183 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2bduB1 SER 183 HB3 0.01 -0.02 0.12 -0.04 3.93 4.00 2bduB1 ASN 184 H 0.15 -0.00 -0.34 -0.55 8.53 7.79 2bduB1 ASN 184 HA 0.12 0.13 0.40 -0.75 4.76 4.65 2bduB1 ASN 184 HB2 0.12 0.26 -0.19 -0.04 2.88 3.03 2bduB1 ASN 184 HB3 0.09 -0.05 -0.10 -0.04 2.79 2.70 2bduB1 ASN 184 HD21 0.15 -0.13 -0.23 -0.04 7.03 6.78 2bduB1 ASN 184 HD22 0.10 0.67 -0.17 -0.04 7.74 8.30 2bduB1 VAL 185 H 0.20 0.45 -0.49 -0.55 8.24 7.85 2bduB1 VAL 185 HA 0.23 0.19 0.63 -0.75 4.13 4.43 2bduB1 VAL 185 HB 0.39 0.10 0.08 -0.04 2.12 2.65 2bduB1 VAL 185 HG13 0.17 -0.04 -0.22 -0.04 0.97 0.84 2bduB1 VAL 185 HG23 0.37 -0.01 -0.05 -0.04 0.95 1.23 2bduB1 LYS 186 H 0.13 0.86 0.45 -0.55 8.42 9.31 2bduB1 LYS 186 HA 0.08 0.14 0.93 -0.75 4.32 4.72 2bduB1 LYS 186 HB2 0.13 0.08 0.04 -0.04 1.87 2.07 2bduB1 LYS 186 HB3 -0.20 -0.04 0.18 -0.04 1.79 1.69 2bduB1 LYS 186 HG2 -0.13 -0.01 -0.08 -0.04 1.46 1.20 2bduB1 LYS 186 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 2bduB1 LYS 186 HD2 -0.51 0.03 -0.04 -0.04 1.69 1.13 2bduB1 LYS 186 HD3 -0.40 -0.05 -0.16 -0.04 1.68 1.03 2bduB1 LYS 186 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 2bduB1 LYS 186 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 2bduB1 VAL 187 H 0.05 0.18 0.08 -0.55 8.24 8.01 2bduB1 VAL 187 HA -0.15 0.30 1.09 -0.75 4.13 4.61 2bduB1 VAL 187 HB 0.16 -0.01 0.07 -0.04 2.12 2.29 2bduB1 VAL 187 HG13 -0.05 -0.03 -0.26 -0.04 0.97 0.59 2bduB1 VAL 187 HG23 -0.20 0.01 -0.21 -0.04 0.95 0.51 2bduB1 VAL 188 H -0.32 0.81 0.27 -0.55 8.24 8.45 2bduB1 VAL 188 HA 0.02 0.09 0.83 -0.75 4.13 4.32 2bduB1 VAL 188 HB -0.75 0.03 0.08 -0.04 2.12 1.45 2bduB1 VAL 188 HG13 -0.11 -0.00 -0.09 -0.04 0.97 0.73 2bduB1 VAL 188 HG23 -0.30 0.01 -0.15 -0.04 0.95 0.47 2bduB1 SER 189 H 0.32 0.26 0.09 -0.55 8.46 8.59 2bduB1 SER 189 HA 0.07 0.37 0.68 -0.75 4.49 4.86 2bduB1 SER 189 HB2 -0.13 0.04 -0.38 -0.04 3.95 3.43 2bduB1 SER 189 HB3 -0.49 -0.12 -0.24 -0.04 3.93 3.03 2bduB1 ASN 190 H -0.04 0.32 0.05 -0.55 8.53 8.32 2bduB1 ASN 190 HA 0.14 0.24 0.83 -0.75 4.76 5.20 2bduB1 ASN 190 HB2 -0.00 0.22 0.34 -0.04 2.88 3.40 2bduB1 ASN 190 HB3 -0.02 -0.00 0.12 -0.04 2.79 2.84 2bduB1 ASN 190 HD21 -0.12 0.56 0.32 -0.04 7.03 7.75 2bduB1 ASN 190 HD22 0.05 0.24 0.09 -0.04 7.74 8.08 2bduB1 PHE 191 H 0.34 0.38 0.05 -0.55 8.34 8.56 2bduB1 PHE 191 HA 0.01 -0.06 0.69 -0.75 4.62 4.50 2bduB1 PHE 191 HB2 -0.00 0.09 0.10 -0.04 3.15 3.29 2bduB1 PHE 191 HB3 -0.03 0.07 0.07 -0.04 3.06 3.13 2bduB1 PHE 191 HD2 0.01 0.11 -0.10 -0.04 7.28 7.26 2bduB1 PHE 191 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.17 2bduB1 PHE 191 HZ -0.04 0.09 -0.12 -0.04 7.32 7.21 2bduB1 ASP 193 HA -0.20 -0.09 0.13 -0.75 4.63 3.73 2bduB1 ASP 193 HB2 -0.15 -0.03 -0.15 -0.04 2.71 2.34 2bduB1 ASP 193 HB3 -0.19 -0.11 -0.17 -0.04 2.70 2.18 2bduB1 PHE 194 H 0.04 0.13 0.10 -0.55 8.34 8.06 2bduB1 PHE 194 HA -0.07 0.21 0.73 -0.75 4.62 4.74 2bduB1 PHE 194 HB2 -0.05 0.02 0.02 -0.04 3.15 3.11 2bduB1 PHE 194 HB3 -0.05 -0.12 -0.10 -0.04 3.06 2.75 2bduB1 PHE 194 HD2 -0.06 -0.04 -0.31 -0.04 7.28 6.83 2bduB1 PHE 194 HE2 -0.06 0.04 -0.07 -0.04 7.38 7.25 2bduB1 PHE 194 HZ -0.08 -0.04 -0.04 -0.04 7.32 7.12 2bduB1 ASP 195 H 0.11 0.41 0.16 -0.55 8.40 8.54 2bduB1 ASP 195 HA 0.03 0.24 0.76 -0.75 4.63 4.91 2bduB1 ASP 195 HB2 0.02 -0.13 0.22 -0.04 2.71 2.78 2bduB1 ASP 195 HB3 0.02 0.13 0.08 -0.04 2.70 2.88 2bduB1 GLU 196 H 0.02 0.18 0.15 -0.55 8.60 8.40 2bduB1 GLU 196 HA 0.01 0.12 0.38 -0.75 4.29 4.04 2bduB1 GLU 196 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 2bduB1 GLU 196 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 2bduB1 GLU 196 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 2bduB1 GLU 196 HG3 0.01 -0.01 0.10 -0.04 2.34 2.39 2bduB1 ASN 197 H 0.01 0.04 -0.21 -0.55 8.53 7.82 2bduB1 ASN 197 HA -0.01 0.20 0.59 -0.75 4.76 4.79 2bduB1 ASN 197 HB2 0.01 -0.03 0.00 -0.04 2.88 2.82 2bduB1 ASN 197 HB3 -0.00 0.05 0.11 -0.04 2.79 2.91 2bduB1 ASN 197 HD21 0.00 0.03 -0.01 -0.04 7.03 7.02 2bduB1 ASN 197 HD22 0.01 -0.00 0.01 -0.04 7.74 7.71 2bduB1 GLY 198 H 0.01 0.53 -0.47 -0.55 8.43 7.96 2bduB1 GLY 198 HA2 -0.05 0.07 0.26 -0.51 4.01 3.78 2bduB1 GLY 198 HA3 -0.12 0.04 0.50 -0.51 4.01 3.92 2bduB1 VAL 199 H 0.10 0.01 -0.16 -0.55 8.24 7.64 2bduB1 VAL 199 HA 0.13 0.17 0.75 -0.75 4.13 4.44 2bduB1 VAL 199 HB 0.05 -0.11 -0.03 -0.04 2.12 1.99 2bduB1 VAL 199 HG13 0.03 0.07 -0.23 -0.04 0.97 0.80 2bduB1 VAL 199 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 2bduB1 LEU 200 H 0.20 0.78 0.24 -0.55 8.37 9.05 2bduB1 LEU 200 HA -0.40 0.13 0.52 -0.75 4.35 3.84 2bduB1 LEU 200 HB2 -0.15 0.00 0.15 -0.04 1.64 1.60 2bduB1 LEU 200 HB3 -0.04 -0.16 0.23 -0.04 1.64 1.63 2bduB1 LEU 200 HG -0.17 0.00 -0.27 -0.04 1.64 1.17 2bduB1 LEU 200 HD13 -0.73 0.01 0.05 -0.04 0.93 0.21 2bduB1 LEU 200 HD23 -0.07 -0.01 -0.16 -0.04 0.89 0.61 2bduB1 LYS 201 H -0.24 0.72 0.48 -0.55 8.42 8.82 2bduB1 LYS 201 HA -0.04 0.20 0.87 -0.75 4.32 4.59 2bduB1 LYS 201 HB2 -0.02 -0.04 0.12 -0.04 1.87 1.89 2bduB1 LYS 201 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 2bduB1 LYS 201 HG2 -0.07 0.05 -0.37 -0.04 1.46 1.03 2bduB1 LYS 201 HG3 -0.05 0.01 -0.31 -0.04 1.46 1.07 2bduB1 LYS 201 HD2 -0.01 -0.01 -0.05 -0.04 1.69 1.58 2bduB1 LYS 201 HD3 0.00 -0.13 -0.17 -0.04 1.68 1.34 2bduB1 LYS 201 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 2bduB1 LYS 201 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 2bduB1 GLY 202 H -0.28 0.41 0.28 -0.55 8.43 8.30 2bduB1 GLY 202 HA2 0.04 0.03 0.37 -0.51 4.01 3.95 2bduB1 GLY 202 HA3 -0.03 0.03 0.34 -0.51 4.01 3.85 2bduB1 PHE 203 H 0.13 0.21 0.16 -0.55 8.34 8.28 2bduB1 PHE 203 HA -0.12 0.31 0.67 -0.75 4.62 4.72 2bduB1 PHE 203 HB2 -0.04 -0.06 -0.02 -0.04 3.15 2.99 2bduB1 PHE 203 HB3 -0.06 0.05 -0.07 -0.04 3.06 2.94 2bduB1 PHE 203 HD2 -0.17 -0.07 -0.30 -0.04 7.28 6.70 2bduB1 PHE 203 HE2 -0.28 -0.02 -0.04 -0.04 7.38 6.99 2bduB1 PHE 203 HZ -0.37 -0.07 -0.04 -0.04 7.32 6.80 2bduB1 LYS 204 H 0.09 0.77 0.35 -0.55 8.42 9.07 2bduB1 LYS 204 HA 0.04 0.07 0.54 -0.75 4.32 4.21 2bduB1 LYS 204 HB2 0.09 -0.07 0.12 -0.04 1.87 1.98 2bduB1 LYS 204 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2bduB1 LYS 204 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 2bduB1 LYS 204 HG3 -0.04 0.08 -0.24 -0.04 1.46 1.22 2bduB1 LYS 204 HD2 0.05 -0.09 -0.05 -0.04 1.69 1.56 2bduB1 LYS 204 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 2bduB1 LYS 204 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.83 2bduB1 LYS 204 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 2bduB1 GLY 205 H 0.05 0.07 0.18 -0.55 8.43 8.18 2bduB1 GLY 205 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 2bduB1 GLY 205 HA3 0.06 0.05 0.33 -0.51 4.01 3.94 2bduB1 GLU 206 H 0.06 0.14 0.16 -0.55 8.60 8.42 2bduB1 GLU 206 HA 0.06 0.14 0.89 -0.75 4.29 4.62 2bduB1 GLU 206 HB2 0.06 0.00 0.06 -0.04 2.09 2.17 2bduB1 GLU 206 HB3 0.06 0.04 0.01 -0.04 1.99 2.06 2bduB1 GLU 206 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 2bduB1 GLU 206 HG3 0.05 -0.07 -0.09 -0.04 2.34 2.19 2bduB1 LEU 207 H 0.05 0.11 0.10 -0.55 8.37 8.08 2bduB1 LEU 207 HA 0.01 0.03 0.33 -0.75 4.35 3.97 2bduB1 LEU 207 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 2bduB1 LEU 207 HB3 0.04 -0.02 0.09 -0.04 1.64 1.71 2bduB1 LEU 207 HG -0.17 -0.06 -0.36 -0.04 1.64 1.00 2bduB1 LEU 207 HD13 -0.13 -0.01 0.01 -0.04 0.93 0.76 2bduB1 LEU 207 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 2bduB1 ILE 208 H -0.05 0.16 0.17 -0.55 8.25 7.98 2bduB1 ILE 208 HA -0.16 0.14 0.82 -0.75 4.18 4.23 2bduB1 ILE 208 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 2bduB1 ILE 208 HG12 0.20 -0.01 -0.09 -0.04 1.49 1.54 2bduB1 ILE 208 HG13 0.08 0.14 -0.15 -0.04 1.21 1.25 2bduB1 ILE 208 HG23 -0.12 -0.03 -0.30 -0.04 0.93 0.44 2bduB1 ILE 208 HD13 0.27 -0.04 -0.25 -0.04 0.88 0.82 2bduB1 HIS 209 H -0.68 0.14 0.00 -0.55 8.41 7.32 2bduB1 HIS 209 HA -0.71 0.24 0.68 -0.75 4.63 4.08 2bduB1 HIS 209 HB2 -0.58 -0.12 0.18 -0.04 3.26 2.70 2bduB1 HIS 209 HB3 -1.19 0.12 -0.03 -0.04 3.20 2.06 2bduB1 HIS 209 HD2 -0.25 0.05 -0.12 -0.04 6.97 6.60 2bduB1 HIS 209 HE1 -1.37 0.04 -0.10 -0.04 7.75 6.28 2bduB1 VAL 210 H -0.11 0.21 0.13 -0.55 8.24 7.92 2bduB1 VAL 210 HA -0.21 0.07 0.17 -0.75 4.13 3.41 2bduB1 VAL 210 HB -0.19 0.00 0.11 -0.04 2.12 2.00 2bduB1 VAL 210 HG13 -0.92 0.03 0.04 -0.04 0.97 0.08 2bduB1 VAL 210 HG23 -0.29 0.00 0.01 -0.04 0.95 0.63 2bduB1 PHE 211 H 0.13 0.06 -0.26 -0.55 8.34 7.72 2bduB1 PHE 211 HA -0.01 0.19 0.75 -0.75 4.62 4.79 2bduB1 PHE 211 HB2 -0.33 0.04 0.01 -0.04 3.15 2.82 2bduB1 PHE 211 HB3 0.07 0.04 0.09 -0.04 3.06 3.22 2bduB1 PHE 211 HD2 0.00 0.03 -0.10 -0.04 7.28 7.17 2bduB1 PHE 211 HE2 0.07 0.02 -0.03 -0.04 7.38 7.40 2bduB1 PHE 211 HZ 0.06 0.18 0.04 -0.04 7.32 7.56 2bduB1 ASN 212 H -0.56 0.20 -0.20 -0.55 8.53 7.42 2bduB1 ASN 212 HA 0.26 0.32 1.12 -0.75 4.76 5.70 2bduB1 ASN 212 HB2 0.18 0.01 0.18 -0.04 2.88 3.21 2bduB1 ASN 212 HB3 -0.41 0.03 -0.05 -0.04 2.79 2.32 2bduB1 ASN 212 HD21 -0.19 0.57 0.10 -0.04 7.03 7.47 2bduB1 ASN 212 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2bduB1 LYS 213 H -0.04 0.26 -0.26 -0.55 8.42 7.83 2bduB1 LYS 213 HA 0.00 0.05 0.36 -0.75 4.32 3.97 2bduB1 LYS 213 HB2 -0.10 0.16 0.00 -0.04 1.87 1.89 2bduB1 LYS 213 HB3 -0.38 0.07 -0.04 -0.04 1.79 1.40 2bduB1 LYS 213 HG2 -0.56 -0.05 -0.14 -0.04 1.46 0.67 2bduB1 LYS 213 HG3 -0.28 0.06 -0.12 -0.04 1.46 1.07 2bduB1 LYS 213 HD2 -0.33 -0.00 -0.12 -0.04 1.69 1.20 2bduB1 LYS 213 HD3 -1.21 0.07 -0.13 -0.04 1.68 0.37 2bduB1 LYS 213 HE2 -0.56 -0.04 -0.28 -0.04 2.99 2.07 2bduB1 LYS 213 HE3 -0.31 -0.03 -0.17 -0.04 2.99 2.44 2bduB1 HIS 214 H 0.23 0.11 -0.20 -0.55 8.41 8.00 2bduB1 HIS 214 HA 0.11 0.21 0.55 -0.75 4.63 4.75 2bduB1 HIS 214 HB2 0.08 0.05 0.09 -0.04 3.26 3.45 2bduB1 HIS 214 HB3 0.12 -0.07 0.04 -0.04 3.20 3.25 2bduB1 HIS 214 HD2 0.07 -0.05 -0.16 -0.04 6.97 6.79 2bduB1 HIS 214 HE1 0.01 0.07 -0.03 -0.04 7.75 7.76 2bduB1 ASP 215 H 0.21 0.17 -0.27 -0.55 8.40 7.97 2bduB1 ASP 215 HA -0.01 0.05 0.34 -0.75 4.63 4.26 2bduB1 ASP 215 HB2 0.13 0.13 0.16 -0.04 2.71 3.09 2bduB1 ASP 215 HB3 0.10 -0.00 0.03 -0.04 2.70 2.79 2bduB1 GLY 216 H 0.23 0.26 -0.08 -0.55 8.43 8.30 2bduB1 GLY 216 HA2 0.10 0.02 0.30 -0.51 4.01 3.92 2bduB1 GLY 216 HA3 0.35 0.02 0.19 -0.51 4.01 4.07 2bduB1 ALA 217 H 0.28 0.54 -0.35 -0.55 8.40 8.32 2bduB1 ALA 217 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2bduB1 ALA 217 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 2bduB1 LEU 218 H -0.10 0.53 -0.13 -0.55 8.37 8.13 2bduB1 LEU 218 HA -0.04 0.09 0.53 -0.75 4.35 4.18 2bduB1 LEU 218 HB2 -0.17 0.09 0.12 -0.04 1.64 1.64 2bduB1 LEU 218 HB3 -0.06 -0.07 0.00 -0.04 1.64 1.48 2bduB1 LEU 218 HG -0.26 -0.06 -0.03 -0.04 1.64 1.24 2bduB1 LEU 218 HD13 -0.04 0.00 -0.00 -0.04 0.93 0.85 2bduB1 LEU 218 HD23 -0.22 0.07 -0.25 -0.04 0.89 0.45 2bduB1 LYS 219 H 0.01 0.50 -0.14 -0.55 8.42 8.24 2bduB1 LYS 219 HA 0.02 0.04 0.55 -0.75 4.32 4.17 2bduB1 LYS 219 HB2 0.04 0.07 0.07 -0.04 1.87 2.00 2bduB1 LYS 219 HB3 0.03 -0.07 0.17 -0.04 1.79 1.88 2bduB1 LYS 219 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 2bduB1 LYS 219 HG3 0.03 0.15 0.01 -0.04 1.46 1.61 2bduB1 LYS 219 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.64 2bduB1 LYS 219 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 2bduB1 LYS 219 HE2 0.07 0.09 -0.53 -0.04 2.99 2.58 2bduB1 LYS 219 HE3 0.08 -0.00 -0.20 -0.04 2.99 2.82 2bduB1 ASN 220 H 0.07 0.30 -0.92 -0.55 8.53 7.43 2bduB1 ASN 220 HA 0.04 0.07 0.80 -0.75 4.76 4.92 2bduB1 ASN 220 HB2 0.07 0.23 0.02 -0.04 2.88 3.16 2bduB1 ASN 220 HB3 -0.09 -0.11 0.15 -0.04 2.79 2.69 2bduB1 ASN 220 HD21 -0.01 -0.12 -0.09 -0.04 7.03 6.76 2bduB1 ASN 220 HD22 -0.02 0.54 -0.12 -0.04 7.74 8.10 2bduB1 THR 221 H 0.09 0.36 -0.06 -0.55 8.28 8.13 2bduB1 THR 221 HA 0.14 0.16 0.49 -0.75 4.39 4.43 2bduB1 THR 221 HB 0.04 -0.11 -0.01 -0.04 4.32 4.19 2bduB1 THR 221 HG23 0.03 0.00 -0.08 -0.04 1.22 1.14 2bduB1 ASP 222 H 0.04 0.10 -0.32 -0.55 8.40 7.68 2bduB1 ASP 222 HA 0.02 0.05 0.37 -0.75 4.63 4.32 2bduB1 ASP 222 HB2 0.04 -0.06 0.07 -0.04 2.71 2.72 2bduB1 ASP 222 HB3 0.02 0.03 0.03 -0.04 2.70 2.74 2bduB1 TYR 223 H 0.08 0.08 -0.09 -0.55 8.29 7.80 2bduB1 TYR 223 HA -0.12 0.01 0.40 -0.75 4.56 4.10 2bduB1 TYR 223 HB2 -0.13 -0.08 0.11 -0.04 3.06 2.92 2bduB1 TYR 223 HB3 -0.49 0.19 0.16 -0.04 2.98 2.80 2bduB1 TYR 223 HD2 -1.22 -0.01 -0.07 -0.04 7.15 5.81 2bduB1 TYR 223 HE2 -0.23 0.04 -0.09 -0.04 6.85 6.53 2bduB1 PHE 224 H -0.09 0.44 -0.07 -0.55 8.34 8.06 2bduB1 PHE 224 HA -0.17 0.05 0.33 -0.75 4.62 4.07 2bduB1 PHE 224 HB2 -0.04 0.07 0.08 -0.04 3.15 3.21 2bduB1 PHE 224 HB3 -0.06 -0.11 0.06 -0.04 3.06 2.92 2bduB1 PHE 224 HD2 -0.08 0.05 -0.18 -0.04 7.28 7.02 2bduB1 PHE 224 HE2 -0.34 0.02 -0.09 -0.04 7.38 6.92 2bduB1 PHE 224 HZ -1.18 -0.04 -0.10 -0.04 7.32 5.96 2bduB1 SER 225 H 0.04 0.69 -0.16 -0.55 8.46 8.48 2bduB1 SER 225 HA 0.02 0.02 0.51 -0.75 4.49 4.29 2bduB1 SER 225 HB2 0.00 -0.10 0.05 -0.04 3.95 3.87 2bduB1 SER 225 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 2bduB1 GLN 226 H -0.08 0.47 -0.09 -0.55 8.47 8.22 2bduB1 GLN 226 HA -0.05 -0.02 0.54 -0.75 4.36 4.08 2bduB1 GLN 226 HB2 -0.18 0.26 0.19 -0.04 2.15 2.37 2bduB1 GLN 226 HB3 -0.11 -0.05 0.08 -0.04 2.02 1.90 2bduB1 GLN 226 HG2 -0.04 -0.07 0.07 -0.04 2.40 2.32 2bduB1 GLN 226 HG3 -0.05 0.05 0.06 -0.04 2.39 2.41 2bduB1 GLN 226 HE21 -0.01 -0.05 -0.02 -0.04 6.97 6.85 2bduB1 GLN 226 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 2bduB1 LEU 227 H -0.10 0.31 -0.59 -0.55 8.37 7.44 2bduB1 LEU 227 HA -0.06 0.13 0.81 -0.75 4.35 4.48 2bduB1 LEU 227 HB2 -0.08 0.07 0.13 -0.04 1.64 1.72 2bduB1 LEU 227 HB3 -0.04 0.01 0.18 -0.04 1.64 1.74 2bduB1 LEU 227 HG -0.43 0.06 -0.13 -0.04 1.64 1.10 2bduB1 LEU 227 HD13 -0.45 -0.02 -0.05 -0.04 0.93 0.38 2bduB1 LEU 227 HD23 -0.12 0.04 -0.07 -0.04 0.89 0.69 2bduB1 LYS 228 H -0.02 0.25 -0.25 -0.55 8.42 7.85 2bduB1 LYS 228 HA 0.01 0.05 0.18 -0.75 4.32 3.80 2bduB1 LYS 228 HB2 -0.01 0.24 0.15 -0.04 1.87 2.21 2bduB1 LYS 228 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.73 2bduB1 LYS 228 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.42 2bduB1 LYS 228 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2bduB1 LYS 228 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2bduB1 LYS 228 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 2bduB1 LYS 228 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 2bduB1 LYS 228 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2bduB1 ASP 229 H -0.01 0.05 -0.24 -0.55 8.40 7.66 2bduB1 ASP 229 HA 0.00 0.05 0.48 -0.75 4.63 4.41 2bduB1 ASP 229 HB2 0.00 0.08 0.02 -0.04 2.71 2.77 2bduB1 ASP 229 HB3 0.01 0.02 0.08 -0.04 2.70 2.76 2bduB1 ASN 230 H 0.01 0.34 -0.40 -0.55 8.53 7.94 2bduB1 ASN 230 HA 0.03 0.07 0.56 -0.75 4.76 4.66 2bduB1 ASN 230 HB2 0.04 0.00 0.14 -0.04 2.88 3.02 2bduB1 ASN 230 HB3 0.05 0.04 -0.35 -0.04 2.79 2.49 2bduB1 ASN 230 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 2bduB1 ASN 230 HD22 0.04 0.41 -0.11 -0.04 7.74 8.03 2bduB1 SER 231 H 0.03 0.37 0.05 -0.55 8.46 8.36 2bduB1 SER 231 HA 0.01 0.30 0.59 -0.75 4.49 4.63 2bduB1 SER 231 HB2 -0.01 -0.29 0.02 -0.04 3.95 3.63 2bduB1 SER 231 HB3 0.00 0.08 -0.05 -0.04 3.93 3.92 2bduB1 ASN 232 H 0.05 0.79 0.05 -0.55 8.53 8.87 2bduB1 ASN 232 HA 0.09 0.15 1.07 -0.75 4.76 5.32 2bduB1 ASN 232 HB2 0.06 0.09 -0.10 -0.04 2.88 2.89 2bduB1 ASN 232 HB3 0.08 -0.07 -0.03 -0.04 2.79 2.72 2bduB1 ASN 232 HD21 0.08 0.00 -0.02 -0.04 7.03 7.05 2bduB1 ASN 232 HD22 0.04 0.08 -0.07 -0.04 7.74 7.75 2bduB1 ILE 233 H 0.08 0.64 0.43 -0.55 8.25 8.85 2bduB1 ILE 233 HA 0.09 0.40 1.18 -0.75 4.18 5.09 2bduB1 ILE 233 HB 0.05 -0.10 0.13 -0.04 1.89 1.93 2bduB1 ILE 233 HG12 0.05 -0.05 -0.12 -0.04 1.49 1.33 2bduB1 ILE 233 HG13 0.06 0.19 -0.41 -0.04 1.21 1.01 2bduB1 ILE 233 HG23 0.09 -0.03 -0.24 -0.04 0.93 0.71 2bduB1 ILE 233 HD13 0.01 0.03 -0.13 -0.04 0.88 0.74 2bduB1 ILE 234 H 0.11 0.53 0.34 -0.55 8.25 8.68 2bduB1 ILE 234 HA 0.10 0.19 0.97 -0.75 4.18 4.69 2bduB1 ILE 234 HB 0.12 0.01 0.15 -0.04 1.89 2.13 2bduB1 ILE 234 HG12 0.09 -0.04 0.03 -0.04 1.49 1.52 2bduB1 ILE 234 HG13 0.08 0.02 -0.22 -0.04 1.21 1.05 2bduB1 ILE 234 HG23 0.14 -0.02 -0.18 -0.04 0.93 0.82 2bduB1 ILE 234 HD13 0.08 -0.00 -0.11 -0.04 0.88 0.81 2bduB1 LEU 235 H 0.12 0.71 0.33 -0.55 8.37 8.98 2bduB1 LEU 235 HA 0.17 0.45 1.10 -0.75 4.35 5.32 2bduB1 LEU 235 HB2 0.11 0.01 -0.01 -0.04 1.64 1.72 2bduB1 LEU 235 HB3 0.11 -0.07 0.13 -0.04 1.64 1.78 2bduB1 LEU 235 HG 0.16 0.09 0.01 -0.04 1.64 1.87 2bduB1 LEU 235 HD13 0.07 0.04 -0.03 -0.04 0.93 0.97 2bduB1 LEU 235 HD23 0.18 -0.04 -0.36 -0.04 0.89 0.63 2bduB1 LEU 236 H 0.18 0.55 0.44 -0.55 8.37 8.99 2bduB1 LEU 236 HA 0.14 0.37 1.13 -0.75 4.35 5.25 2bduB1 LEU 236 HB2 0.13 -0.06 0.13 -0.04 1.64 1.80 2bduB1 LEU 236 HB3 0.15 0.02 0.06 -0.04 1.64 1.83 2bduB1 LEU 236 HG 0.14 -0.01 -0.48 -0.04 1.64 1.26 2bduB1 LEU 236 HD13 0.18 0.01 -0.12 -0.04 0.93 0.96 2bduB1 LEU 236 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2bduB1 GLY 237 H 0.11 0.58 0.42 -0.55 8.43 9.00 2bduB1 GLY 237 HA2 0.12 0.05 0.62 -0.51 4.01 4.29 2bduB1 GLY 237 HA3 0.19 -0.02 0.46 -0.51 4.01 4.14 2bduB1 ASP 238 H 0.11 -0.01 0.28 -0.55 8.40 8.23 2bduB1 ASP 238 HA 0.12 0.29 1.01 -0.75 4.63 5.30 2bduB1 ASP 238 HB2 0.09 0.04 0.24 -0.04 2.71 3.04 2bduB1 ASP 238 HB3 0.06 0.08 0.05 -0.04 2.70 2.85 2bduB1 SER 239 H 0.15 -0.01 0.20 -0.55 8.46 8.26 2bduB1 SER 239 HA 0.25 0.30 0.91 -0.75 4.49 5.19 2bduB1 SER 239 HB2 0.10 -0.00 0.16 -0.04 3.95 4.17 2bduB1 SER 239 HB3 0.09 0.09 -0.03 -0.04 3.93 4.03 2bduB1 GLN 240 H 0.09 0.21 0.12 -0.55 8.47 8.35 2bduB1 GLN 240 HA -0.11 0.19 0.57 -0.75 4.36 4.27 2bduB1 GLN 240 HB2 0.12 -0.04 0.11 -0.04 2.15 2.30 2bduB1 GLN 240 HB3 0.03 0.06 -0.01 -0.04 2.02 2.06 2bduB1 GLN 240 HG2 0.01 -0.04 0.01 -0.04 2.40 2.35 2bduB1 GLN 240 HG3 0.05 0.05 -0.00 -0.04 2.39 2.45 2bduB1 GLN 240 HE21 -0.27 0.10 -0.18 -0.04 6.97 6.58 2bduB1 GLN 240 HE22 -0.65 -0.09 -0.21 -0.04 7.69 6.69 2bduB1 GLY 241 H 0.10 0.06 -0.10 -0.55 8.43 7.94 2bduB1 GLY 241 HA2 0.11 0.07 0.31 -0.51 4.01 4.00 2bduB1 GLY 241 HA3 0.06 0.28 0.37 -0.51 4.01 4.21 2bduB1 ASP 242 H 0.05 0.05 -0.41 -0.55 8.40 7.54 2bduB1 ASP 242 HA -0.01 0.07 0.38 -0.75 4.63 4.31 2bduB1 ASP 242 HB2 0.18 0.17 0.09 -0.04 2.71 3.10 2bduB1 ASP 242 HB3 0.13 0.13 0.05 -0.04 2.70 2.97 2bduB1 LEU 243 H -0.04 0.44 -0.47 -0.55 8.37 7.75 2bduB1 LEU 243 HA -0.10 0.06 0.26 -0.75 4.35 3.82 2bduB1 LEU 243 HB2 -0.12 0.06 0.01 -0.04 1.64 1.55 2bduB1 LEU 243 HB3 -0.17 0.02 0.04 -0.04 1.64 1.48 2bduB1 LEU 243 HG -0.44 -0.02 0.02 -0.04 1.64 1.16 2bduB1 LEU 243 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.57 2bduB1 LEU 243 HD23 -0.98 -0.00 -0.14 -0.04 0.89 -0.27 2bduB1 ARG 244 H 0.02 0.27 -0.60 -0.55 8.46 7.59 2bduB1 ARG 244 HA 0.06 0.19 0.45 -0.75 4.34 4.28 2bduB1 ARG 244 HB2 0.09 0.04 0.02 -0.04 1.90 2.01 2bduB1 ARG 244 HB3 0.17 -0.10 0.02 -0.04 1.80 1.85 2bduB1 ARG 244 HG2 0.06 0.07 -0.04 -0.04 1.67 1.71 2bduB1 ARG 244 HG3 0.11 -0.11 0.01 -0.04 1.67 1.63 2bduB1 ARG 244 HD2 0.03 0.15 -0.25 -0.04 3.22 3.10 2bduB1 ARG 244 HD3 0.01 -0.00 -0.12 -0.04 3.22 3.07 2bduB1 ALA 246 HA -0.15 -0.05 0.21 -0.75 4.34 3.60 2bduB1 ALA 246 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.34 2bduB1 ASP 247 H 0.01 0.61 0.56 -0.55 8.40 9.03 2bduB1 ASP 247 HA -0.02 0.07 0.31 -0.75 4.63 4.24 2bduB1 ASP 247 HB2 0.06 0.06 0.19 -0.04 2.71 2.98 2bduB1 ASP 247 HB3 0.07 -0.07 0.03 -0.04 2.70 2.70 2bduB1 GLY 248 H -0.31 0.07 -0.41 -0.55 8.43 7.23 2bduB1 GLY 248 HA2 -0.14 0.13 0.59 -0.51 4.01 4.07 2bduB1 GLY 248 HA3 -0.24 0.11 0.05 -0.51 4.01 3.43 2bduB1 VAL 249 H -0.32 0.39 -0.39 -0.55 8.24 7.38 2bduB1 VAL 249 HA -0.39 0.00 0.34 -0.75 4.13 3.33 2bduB1 VAL 249 HB -0.19 0.10 -0.02 -0.04 2.12 1.97 2bduB1 VAL 249 HG13 -0.05 -0.01 -0.27 -0.04 0.97 0.60 2bduB1 VAL 249 HG23 -0.40 -0.04 -0.09 -0.04 0.95 0.38 2bduB1 ALA 250 H -0.00 0.16 0.05 -0.55 8.40 8.07 2bduB1 ALA 250 HA -0.02 -0.02 0.28 -0.75 4.34 3.83 2bduB1 ALA 250 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2bduB1 ASN 251 H -0.01 0.29 -0.01 -0.55 8.53 8.24 2bduB1 ASN 251 HA -0.03 0.15 0.66 -0.75 4.76 4.78 2bduB1 ASN 251 HB2 -0.01 0.00 0.01 -0.04 2.88 2.83 2bduB1 ASN 251 HB3 -0.02 0.00 -0.07 -0.04 2.79 2.66 2bduB1 ASN 251 HD21 -0.01 -0.06 -0.15 -0.04 7.03 6.77 2bduB1 ASN 251 HD22 -0.01 -0.12 -0.48 -0.04 7.74 7.09 2bduB1 VAL 252 H -0.04 0.16 0.06 -0.55 8.24 7.87 2bduB1 VAL 252 HA -0.03 0.33 1.01 -0.75 4.13 4.69 2bduB1 VAL 252 HB -0.04 -0.06 0.01 -0.04 2.12 2.00 2bduB1 VAL 252 HG13 -0.02 0.00 -0.27 -0.04 0.97 0.64 2bduB1 VAL 252 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 2bduB1 GLU 253 H -0.04 0.75 0.25 -0.55 8.60 9.02 2bduB1 GLU 253 HA -0.18 0.10 0.86 -0.75 4.29 4.31 2bduB1 GLU 253 HB2 -0.05 0.00 0.01 -0.04 2.09 2.02 2bduB1 GLU 253 HB3 -0.04 0.00 0.02 -0.04 1.99 1.94 2bduB1 GLU 253 HG2 -0.32 -0.03 -0.07 -0.04 2.34 1.89 2bduB1 GLU 253 HG3 -0.15 -0.02 0.05 -0.04 2.34 2.18 2bduB1 HIS 254 H 0.02 0.42 0.27 -0.55 8.41 8.58 2bduB1 HIS 254 HA 0.01 0.11 0.81 -0.75 4.63 4.80 2bduB1 HIS 254 HB2 0.01 -0.02 0.06 -0.04 3.26 3.28 2bduB1 HIS 254 HB3 0.01 0.01 0.05 -0.04 3.20 3.23 2bduB1 HIS 254 HD2 0.00 0.05 -0.18 -0.04 6.97 6.80 2bduB1 HIS 254 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 2bduB1 ILE 255 H 0.07 0.22 0.14 -0.55 8.25 8.13 2bduB1 ILE 255 HA 0.07 0.34 0.91 -0.75 4.18 4.74 2bduB1 ILE 255 HB 0.03 0.06 -0.02 -0.04 1.89 1.92 2bduB1 ILE 255 HG12 0.04 -0.10 -0.34 -0.04 1.49 1.05 2bduB1 ILE 255 HG13 0.06 0.07 -0.05 -0.04 1.21 1.25 2bduB1 ILE 255 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 2bduB1 ILE 255 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2bduB1 LEU 256 H 0.08 0.76 0.37 -0.55 8.37 9.04 2bduB1 LEU 256 HA 0.07 0.14 1.02 -0.75 4.35 4.83 2bduB1 LEU 256 HB2 0.07 0.01 -0.03 -0.04 1.64 1.66 2bduB1 LEU 256 HB3 0.09 -0.00 0.16 -0.04 1.64 1.84 2bduB1 LEU 256 HG 0.10 -0.01 -0.23 -0.04 1.64 1.45 2bduB1 LEU 256 HD13 0.08 -0.00 0.03 -0.04 0.93 0.99 2bduB1 LEU 256 HD23 0.11 -0.01 -0.09 -0.04 0.89 0.86 2bduB1 LYS 257 H 0.09 0.16 0.22 -0.55 8.42 8.33 2bduB1 LYS 257 HA 0.15 0.31 1.06 -0.75 4.32 5.09 2bduB1 LYS 257 HB2 0.06 -0.14 0.25 -0.04 1.87 2.00 2bduB1 LYS 257 HB3 0.09 0.04 0.00 -0.04 1.79 1.88 2bduB1 LYS 257 HG2 0.03 0.06 -0.10 -0.04 1.46 1.40 2bduB1 LYS 257 HG3 0.03 -0.05 -0.29 -0.04 1.46 1.10 2bduB1 LYS 257 HD2 -0.05 0.01 0.02 -0.04 1.69 1.63 2bduB1 LYS 257 HD3 -0.18 0.03 0.02 -0.04 1.68 1.52 2bduB1 LYS 257 HE2 -0.07 0.08 0.00 -0.04 2.99 2.96 2bduB1 LYS 257 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.84 2bduB1 ILE 258 H 0.18 0.83 0.42 -0.55 8.25 9.14 2bduB1 ILE 258 HA 0.01 0.20 0.97 -0.75 4.18 4.60 2bduB1 ILE 258 HB 0.02 0.06 0.19 -0.04 1.89 2.12 2bduB1 ILE 258 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 2bduB1 ILE 258 HG13 0.07 -0.06 -0.37 -0.04 1.21 0.82 2bduB1 ILE 258 HG23 -0.24 -0.03 -0.18 -0.04 0.93 0.44 2bduB1 ILE 258 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.76 2bduB1 GLY 259 H -0.34 0.76 0.42 -0.55 8.43 8.73 2bduB1 GLY 259 HA2 -0.66 0.27 1.07 -0.51 4.01 4.18 2bduB1 GLY 259 HA3 -1.55 -0.01 0.24 -0.51 4.01 2.18 2bduB1 TYR 260 H 0.02 0.68 0.44 -0.55 8.29 8.88 2bduB1 TYR 260 HA -0.12 0.17 0.96 -0.75 4.56 4.82 2bduB1 TYR 260 HB2 -0.08 0.00 0.27 -0.04 3.06 3.21 2bduB1 TYR 260 HB3 -0.09 -0.06 0.07 -0.04 2.98 2.85 2bduB1 TYR 260 HD2 -0.09 0.02 0.08 -0.04 7.15 7.11 2bduB1 TYR 260 HE2 -0.10 -0.03 -0.03 -0.04 6.85 6.64 2bduB1 LEU 261 H -0.11 0.38 0.19 -0.55 8.37 8.29 2bduB1 LEU 261 HA -0.26 0.16 0.91 -0.75 4.35 4.41 2bduB1 LEU 261 HB2 -0.40 0.06 0.01 -0.04 1.64 1.27 2bduB1 LEU 261 HB3 -0.21 -0.03 0.12 -0.04 1.64 1.48 2bduB1 LEU 261 HG -0.29 -0.12 -0.15 -0.04 1.64 1.04 2bduB1 LEU 261 HD13 -0.88 0.01 -0.04 -0.04 0.93 -0.02 2bduB1 LEU 261 HD23 -0.28 0.02 -0.07 -0.04 0.89 0.53 2bduB1 ASN 262 H -0.20 0.30 0.09 -0.55 8.53 8.17 2bduB1 ASN 262 HA -0.31 0.03 0.45 -0.75 4.76 4.18 2bduB1 ASN 262 HB2 -0.53 0.04 0.03 -0.04 2.88 2.38 2bduB1 ASN 262 HB3 -1.48 -0.03 0.08 -0.04 2.79 1.32 2bduB1 ASN 262 HD21 -0.02 0.11 -0.06 -0.04 7.03 7.01 2bduB1 ASN 262 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 2bduB1 ASP 263 H -0.27 0.34 -0.16 -0.55 8.40 7.77 2bduB1 ASP 263 HA -0.19 0.11 0.71 -0.75 4.63 4.51 2bduB1 ASP 263 HB2 -0.33 -0.02 -0.36 -0.04 2.71 1.96 2bduB1 ASP 263 HB3 -0.04 0.05 -0.18 -0.04 2.70 2.49 2bduB1 ARG 264 H -0.03 0.18 0.13 -0.55 8.46 8.19 2bduB1 ARG 264 HA -0.01 0.03 0.34 -0.75 4.34 3.94 2bduB1 ARG 264 HB2 -0.04 0.16 -0.02 -0.04 1.90 1.96 2bduB1 ARG 264 HB3 -0.00 -0.00 0.16 -0.04 1.80 1.91 2bduB1 ARG 264 HG2 0.08 -0.00 0.02 -0.04 1.67 1.72 2bduB1 ARG 264 HG3 0.08 -0.01 -0.21 -0.04 1.67 1.49 2bduB1 ARG 264 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 2bduB1 ARG 264 HD3 0.09 0.03 -0.01 -0.04 3.22 3.28 2bduB1 VAL 265 H -0.07 0.09 -0.17 -0.55 8.24 7.54 2bduB1 VAL 265 HA -0.15 0.16 0.07 -0.75 4.13 3.47 2bduB1 VAL 265 HB -0.07 -0.05 0.05 -0.04 2.12 2.02 2bduB1 VAL 265 HG13 -0.07 0.03 -0.14 -0.04 0.97 0.74 2bduB1 VAL 265 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.60 2bduB1 ASP 266 H -0.04 0.06 -0.03 -0.55 8.40 7.84 2bduB1 ASP 266 HA -0.03 0.11 0.34 -0.75 4.63 4.31 2bduB1 ASP 266 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 2bduB1 ASP 266 HB3 -0.01 0.08 -0.00 -0.04 2.70 2.72 2bduB1 GLU 267 H -0.02 -0.02 -0.28 -0.55 8.60 7.74 2bduB1 GLU 267 HA 0.00 0.09 0.47 -0.75 4.29 4.10 2bduB1 GLU 267 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.06 2bduB1 GLU 267 HB3 -0.01 0.03 0.09 -0.04 1.99 2.07 2bduB1 GLU 267 HG2 0.01 0.04 -0.09 -0.04 2.34 2.26 2bduB1 GLU 267 HG3 0.00 -0.01 0.05 -0.04 2.34 2.34 2bduB1 LEU 268 H -0.05 0.51 -0.07 -0.55 8.37 8.21 2bduB1 LEU 268 HA 0.06 0.19 0.78 -0.75 4.35 4.62 2bduB1 LEU 268 HB2 -0.24 0.12 0.06 -0.04 1.64 1.55 2bduB1 LEU 268 HB3 0.02 -0.09 0.08 -0.04 1.64 1.62 2bduB1 LEU 268 HG -0.00 -0.02 -0.01 -0.04 1.64 1.56 2bduB1 LEU 268 HD13 0.06 0.00 -0.01 -0.04 0.93 0.94 2bduB1 LEU 268 HD23 0.13 0.02 -0.08 -0.04 0.89 0.91 2bduB1 LEU 269 H -0.04 0.45 -0.06 -0.55 8.37 8.17 2bduB1 LEU 269 HA -0.04 -0.02 0.25 -0.75 4.35 3.78 2bduB1 LEU 269 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 2bduB1 LEU 269 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.66 2bduB1 LEU 269 HG 0.01 0.04 -0.28 -0.04 1.64 1.37 2bduB1 LEU 269 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 2bduB1 LEU 269 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 2bduB1 GLU 270 H 0.03 0.13 -0.12 -0.55 8.60 8.09 2bduB1 GLU 270 HA 0.05 0.08 0.48 -0.75 4.29 4.14 2bduB1 GLU 270 HB2 0.03 -0.03 0.09 -0.04 2.09 2.14 2bduB1 GLU 270 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 2bduB1 GLU 270 HG2 0.03 0.02 -0.16 -0.04 2.34 2.19 2bduB1 GLU 270 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2bduB1 LYS 271 H 0.10 0.07 -0.21 -0.55 8.42 7.82 2bduB1 LYS 271 HA 0.08 0.05 0.46 -0.75 4.32 4.15 2bduB1 LYS 271 HB2 0.10 -0.03 0.11 -0.04 1.87 2.01 2bduB1 LYS 271 HB3 0.23 0.07 0.13 -0.04 1.79 2.18 2bduB1 LYS 271 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.46 2bduB1 LYS 271 HG3 0.07 -0.03 -0.16 -0.04 1.46 1.30 2bduB1 LYS 271 HD2 0.04 0.08 0.08 -0.04 1.69 1.85 2bduB1 LYS 271 HD3 0.04 -0.02 0.01 -0.04 1.68 1.68 2bduB1 LYS 271 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2bduB1 LYS 271 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.86 2bduB1 TYR 272 H 0.41 0.60 -0.08 -0.55 8.29 8.68 2bduB1 TYR 272 HA 0.19 -0.05 0.26 -0.75 4.56 4.21 2bduB1 TYR 272 HB2 0.03 0.11 0.04 -0.04 3.06 3.21 2bduB1 TYR 272 HB3 0.05 -0.05 0.05 -0.04 2.98 2.98 2bduB1 TYR 272 HD2 -0.03 0.06 -0.12 -0.04 7.15 7.02 2bduB1 TYR 272 HE2 0.01 0.05 -0.21 -0.04 6.85 6.66 2bduB1 ASP 274 HA 0.03 -0.14 0.33 -0.75 4.63 4.10 2bduB1 ASP 274 HB2 0.04 0.11 0.13 -0.04 2.71 2.95 2bduB1 ASP 274 HB3 0.02 -0.11 -0.01 -0.04 2.70 2.56 2bduB1 SER 275 H 0.05 0.28 -1.39 -0.55 8.46 6.86 2bduB1 SER 275 HA -0.06 0.10 0.76 -0.75 4.49 4.54 2bduB1 SER 275 HB2 -0.15 -0.11 -0.00 -0.04 3.95 3.65 2bduB1 SER 275 HB3 -0.05 0.02 -0.10 -0.04 3.93 3.76 2bduB1 TYR 276 H 0.14 0.60 0.25 -0.55 8.29 8.73 2bduB1 TYR 276 HA -0.02 0.07 0.80 -0.75 4.56 4.66 2bduB1 TYR 276 HB2 0.00 0.16 0.04 -0.04 3.06 3.22 2bduB1 TYR 276 HB3 -0.00 0.02 -0.11 -0.04 2.98 2.84 2bduB1 TYR 276 HD2 -0.18 -0.01 -0.36 -0.04 7.15 6.56 2bduB1 TYR 276 HE2 -0.24 -0.02 -0.36 -0.04 6.85 6.19 2bduB1 ASP 277 H 0.15 0.34 0.29 -0.55 8.40 8.63 2bduB1 ASP 277 HA 0.07 0.09 0.57 -0.75 4.63 4.60 2bduB1 ASP 277 HB2 0.09 0.02 0.24 -0.04 2.71 3.02 2bduB1 ASP 277 HB3 0.07 -0.08 0.07 -0.04 2.70 2.72 2bduB1 ILE 278 H 0.11 0.44 0.24 -0.55 8.25 8.49 2bduB1 ILE 278 HA 0.05 0.21 0.90 -0.75 4.18 4.58 2bduB1 ILE 278 HB -0.01 -0.07 0.09 -0.04 1.89 1.86 2bduB1 ILE 278 HG12 0.17 0.05 -0.13 -0.04 1.49 1.53 2bduB1 ILE 278 HG13 0.11 -0.07 -0.28 -0.04 1.21 0.93 2bduB1 ILE 278 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.54 2bduB1 ILE 278 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 2bduB1 VAL 279 H 0.00 0.76 0.31 -0.55 8.24 8.75 2bduB1 VAL 279 HA -0.12 0.20 1.06 -0.75 4.13 4.51 2bduB1 VAL 279 HB 0.00 0.03 0.18 -0.04 2.12 2.29 2bduB1 VAL 279 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2bduB1 VAL 279 HG23 0.13 -0.01 -0.07 -0.04 0.95 0.97 2bduB1 LEU 280 H -0.26 0.73 0.35 -0.55 8.37 8.64 2bduB1 LEU 280 HA -0.17 0.26 0.91 -0.75 4.35 4.59 2bduB1 LEU 280 HB2 -0.77 -0.01 0.11 -0.04 1.64 0.93 2bduB1 LEU 280 HB3 -0.29 -0.04 -0.05 -0.04 1.64 1.21 2bduB1 LEU 280 HG -0.41 0.01 -0.35 -0.04 1.64 0.84 2bduB1 LEU 280 HD13 -0.69 -0.01 -0.12 -0.04 0.93 0.07 2bduB1 LEU 280 HD23 -0.24 0.02 -0.17 -0.04 0.89 0.46 2bduB1 VAL 281 H -0.09 0.78 0.24 -0.55 8.24 8.63 2bduB1 VAL 281 HA -0.10 0.12 0.53 -0.75 4.13 3.92 2bduB1 VAL 281 HB -0.06 0.04 0.19 -0.04 2.12 2.25 2bduB1 VAL 281 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.71 2bduB1 VAL 281 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.81 2bduB1 LYS 282 H -0.09 0.59 0.29 -0.55 8.42 8.66 2bduB1 LYS 282 HA -0.07 -0.00 0.33 -0.75 4.32 3.82 2bduB1 LYS 282 HB2 -0.04 0.08 -0.14 -0.04 1.87 1.73 2bduB1 LYS 282 HB3 -0.02 -0.04 0.19 -0.04 1.79 1.88 2bduB1 LYS 282 HG2 -0.11 0.09 0.03 -0.04 1.46 1.42 2bduB1 LYS 282 HG3 -0.10 -0.01 -0.06 -0.04 1.46 1.25 2bduB1 LYS 282 HD2 -0.04 -0.00 -0.06 -0.04 1.69 1.55 2bduB1 LYS 282 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2bduB1 LYS 282 HE2 -0.04 0.04 -0.01 -0.04 2.99 2.95 2bduB1 LYS 282 HE3 -0.09 -0.05 -0.09 -0.04 2.99 2.72 2bduB1 GLU 283 H 0.07 0.21 -0.17 -0.55 8.60 8.16 2bduB1 GLU 283 HA 0.04 0.12 0.72 -0.75 4.29 4.41 2bduB1 GLU 283 HB2 -0.01 0.07 -0.33 -0.04 2.09 1.78 2bduB1 GLU 283 HB3 0.12 0.06 -0.09 -0.04 1.99 2.04 2bduB1 GLU 283 HG2 -0.00 0.01 -0.10 -0.04 2.34 2.21 2bduB1 GLU 283 HG3 0.15 -0.10 -0.24 -0.04 2.34 2.10 2bduB1 GLU 284 H 0.05 0.16 0.12 -0.55 8.60 8.38 2bduB1 GLU 284 HA -0.01 0.24 0.74 -0.75 4.29 4.51 2bduB1 GLU 284 HB2 0.06 -0.01 0.14 -0.04 2.09 2.24 2bduB1 GLU 284 HB3 0.05 0.02 0.24 -0.04 1.99 2.26 2bduB1 GLU 284 HG2 0.07 0.00 -0.15 -0.04 2.34 2.22 2bduB1 GLU 284 HG3 0.10 0.23 0.07 -0.04 2.34 2.69 2bduB1 SER 285 H 0.08 0.18 -0.20 -0.55 8.46 7.97 2bduB1 SER 285 HA 0.02 0.21 0.95 -0.75 4.49 4.92 2bduB1 SER 285 HB2 0.03 0.06 0.08 -0.04 3.95 4.09 2bduB1 SER 285 HB3 0.04 -0.01 -0.12 -0.04 3.93 3.80 2bduB1 LEU 286 H 0.01 0.90 0.20 -0.55 8.37 8.94 2bduB1 LEU 286 HA 0.03 0.18 0.72 -0.75 4.35 4.52 2bduB1 LEU 286 HB2 -0.03 0.05 -0.08 -0.04 1.64 1.54 2bduB1 LEU 286 HB3 -0.15 -0.08 0.12 -0.04 1.64 1.49 2bduB1 LEU 286 HG -0.16 -0.01 -0.28 -0.04 1.64 1.16 2bduB1 LEU 286 HD13 -0.22 0.02 -0.14 -0.04 0.93 0.55 2bduB1 LEU 286 HD23 -0.49 0.03 -0.04 -0.04 0.89 0.35 2bduB1 GLU 287 H 0.01 0.14 -0.31 -0.55 8.60 7.89 2bduB1 GLU 287 HA 0.03 0.11 0.16 -0.75 4.29 3.84 2bduB1 GLU 287 HB2 0.02 0.05 0.00 -0.04 2.09 2.12 2bduB1 GLU 287 HB3 0.02 0.01 -0.00 -0.04 1.99 1.97 2bduB1 GLU 287 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.22 2bduB1 GLU 287 HG3 -0.03 0.04 -0.14 -0.04 2.34 2.17 2bduB1 VAL 288 H -0.08 0.12 -0.13 -0.55 8.24 7.60 2bduB1 VAL 288 HA -0.19 0.08 0.55 -0.75 4.13 3.81 2bduB1 VAL 288 HB -0.22 -0.01 -0.02 -0.04 2.12 1.83 2bduB1 VAL 288 HG13 -0.62 0.02 -0.22 -0.04 0.97 0.12 2bduB1 VAL 288 HG23 -0.41 -0.01 -0.13 -0.04 0.95 0.36 2bduB1 VAL 289 H -0.02 0.11 -0.26 -0.55 8.24 7.52 2bduB1 VAL 289 HA 0.08 0.09 0.44 -0.75 4.13 3.99 2bduB1 VAL 289 HB 0.05 -0.01 0.01 -0.04 2.12 2.12 2bduB1 VAL 289 HG13 0.05 0.01 -0.01 -0.04 0.97 0.98 2bduB1 VAL 289 HG23 0.21 0.02 -0.08 -0.04 0.95 1.06 2bduB1 ASN 290 H 0.10 0.71 0.02 -0.55 8.53 8.81 2bduB1 ASN 290 HA 0.13 0.05 0.42 -0.75 4.76 4.61 2bduB1 ASN 290 HB2 0.07 -0.04 0.02 -0.04 2.88 2.89 2bduB1 ASN 290 HB3 0.08 -0.01 -0.06 -0.04 2.79 2.76 2bduB1 ASN 290 HD21 0.13 0.33 0.07 -0.04 7.03 7.52 2bduB1 ASN 290 HD22 0.07 -0.13 -0.08 -0.04 7.74 7.56 2bduB1 SER 291 H 0.07 0.39 -0.46 -0.55 8.46 7.92 2bduB1 SER 291 HA 0.07 0.05 0.53 -0.75 4.49 4.39 2bduB1 SER 291 HB2 0.13 -0.05 0.08 -0.04 3.95 4.07 2bduB1 SER 291 HB3 0.09 0.03 0.13 -0.04 3.93 4.14 2bduB1 ILE 292 H 0.12 0.44 -0.13 -0.55 8.25 8.13 2bduB1 ILE 292 HA 0.10 0.04 0.55 -0.75 4.18 4.11 2bduB1 ILE 292 HB 0.12 0.10 0.17 -0.04 1.89 2.24 2bduB1 ILE 292 HG12 0.22 -0.04 -0.02 -0.04 1.49 1.61 2bduB1 ILE 292 HG13 0.31 0.06 0.02 -0.04 1.21 1.56 2bduB1 ILE 292 HG23 0.07 -0.00 -0.13 -0.04 0.93 0.83 2bduB1 ILE 292 HD13 0.23 -0.03 -0.11 -0.04 0.88 0.93 2bduB1 LEU 293 H 0.08 0.50 -0.10 -0.55 8.37 8.30 2bduB1 LEU 293 HA 0.00 0.04 0.38 -0.75 4.35 4.02 2bduB1 LEU 293 HB2 0.05 0.10 0.08 -0.04 1.64 1.82 2bduB1 LEU 293 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.52 2bduB1 LEU 293 HG 0.09 0.13 -0.05 -0.04 1.64 1.77 2bduB1 LEU 293 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2bduB1 LEU 293 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 2bduB1 GLN 294 H 0.04 0.25 -0.41 -0.55 8.47 7.81 2bduB1 GLN 294 HA 0.00 0.04 0.37 -0.75 4.36 4.02 2bduB1 GLN 294 HB2 0.03 -0.02 0.09 -0.04 2.15 2.21 2bduB1 GLN 294 HB3 0.04 0.06 0.15 -0.04 2.02 2.23 2bduB1 GLN 294 HG2 0.03 -0.09 -0.03 -0.04 2.40 2.27 2bduB1 GLN 294 HG3 0.02 0.06 -0.26 -0.04 2.39 2.17 2bduB1 GLN 294 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 2bduB1 GLN 294 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 2bduB1 LYS 295 H 0.02 0.27 -0.24 -0.55 8.42 7.91 2bduB1 LYS 295 HA -0.00 0.04 0.53 -0.75 4.32 4.13 2bduB1 LYS 295 HB2 0.00 0.12 0.09 -0.04 1.87 2.04 2bduB1 LYS 295 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.71 2bduB1 LYS 295 HG2 0.02 -0.03 0.05 -0.04 1.46 1.47 2bduB1 LYS 295 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 2bduB1 LYS 295 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 2bduB1 LYS 295 HD3 0.00 0.01 0.01 -0.04 1.68 1.67 2bduB1 LYS 295 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2bduB1 LYS 295 HE3 -0.02 -0.07 -0.00 -0.04 2.99 2.87 2bduB1 THR 296 H -0.01 0.23 -0.29 -0.55 8.28 7.66 2bduB1 THR 296 HA -0.03 0.07 0.42 -0.75 4.39 4.10 2bduB1 THR 296 HB -0.03 -0.04 0.01 -0.04 4.32 4.22 2bduB1 THR 296 HG23 -0.02 0.02 -0.31 -0.04 1.22 0.87 2bduB1 LEU 297 H -0.10 0.63 -0.10 -0.55 8.37 8.26 2bduB1 LEU 297 HA -0.21 0.04 0.02 -0.75 4.35 3.45 2bduB1 LEU 297 HB2 -0.34 0.04 0.05 -0.04 1.64 1.35 2bduB1 LEU 297 HB3 -1.16 -0.03 0.04 -0.04 1.64 0.44 2bduB1 LEU 297 HG -0.13 0.07 0.02 -0.04 1.64 1.56 2bduB1 LEU 297 HD13 -0.11 -0.00 -0.13 -0.04 0.93 0.64 2bduB1 LEU 297 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.57