============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 20 0.840 -12.441 60.150 -32.527 -99.200 -91.000 PHE 24 1.000 -9.839 65.072 -24.892 -99.200 -91.000 TYR 33 0.840 -17.477 81.893 -27.229 -99.200 -91.000 PHE 47 1.000 -17.716 78.588 -25.709 -99.200 -91.000 HIS 65 0.900 -15.369 85.977 -20.276 -99.200 -91.000 HIS 83 0.900 -4.428 104.085 -30.243 -99.200 -91.000 PHE 84 1.000 -6.805 96.636 -28.867 -99.200 -91.000 HIS 118 0.900 -28.166 76.435 -24.904 -99.200 -91.000 HIS 155 0.900 -4.039 101.173 -13.983 -99.200 -91.000 PHE 175 1.000 -21.980 74.434 -8.612 -99.200 -91.000 TYR 191 0.840 -1.645 94.925 -11.878 -99.200 -91.000 TYR 246 0.840 0.088 90.453 -37.827 -99.200 -91.000 HIS 268 0.900 -6.826 72.104 -32.570 -99.200 -91.000 PHE 283 1.000 -19.263 64.653 -29.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bufB1 THR 2 HA -0.00 -0.06 0.21 -0.75 4.39 3.78 2bufB1 THR 2 HB -0.01 -0.03 0.13 -0.04 4.32 4.38 2bufB1 THR 2 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2bufB1 LEU 3 H -0.00 0.10 0.10 -0.55 8.37 8.03 2bufB1 LEU 3 HA -0.00 0.22 0.94 -0.75 4.35 4.75 2bufB1 LEU 3 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 2bufB1 LEU 3 HB3 0.00 -0.12 0.06 -0.04 1.64 1.54 2bufB1 LEU 3 HG -0.00 0.07 -0.13 -0.04 1.64 1.54 2bufB1 LEU 3 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 2bufB1 LEU 3 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2bufB1 SER 4 H 0.00 0.11 0.24 -0.55 8.46 8.27 2bufB1 SER 4 HA 0.00 0.30 0.99 -0.75 4.49 5.03 2bufB1 SER 4 HB2 0.00 0.14 -0.01 -0.04 3.95 4.05 2bufB1 SER 4 HB3 0.00 -0.08 0.09 -0.04 3.93 3.90 2bufB1 ARG 5 H 0.00 0.25 0.17 -0.55 8.46 8.32 2bufB1 ARG 5 HA 0.00 0.06 0.28 -0.75 4.34 3.93 2bufB1 ARG 5 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 2bufB1 ARG 5 HB3 0.00 0.04 0.01 -0.04 1.80 1.81 2bufB1 ARG 5 HG2 0.00 -0.04 0.17 -0.04 1.67 1.76 2bufB1 ARG 5 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 2bufB1 ARG 5 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2bufB1 ARG 5 HD3 0.00 0.01 -0.01 -0.04 3.22 3.17 2bufB1 ASP 6 H 0.00 0.08 -0.31 -0.55 8.40 7.62 2bufB1 ASP 6 HA 0.00 0.25 0.92 -0.75 4.63 5.05 2bufB1 ASP 6 HB2 0.00 -0.04 0.05 -0.04 2.71 2.68 2bufB1 ASP 6 HB3 0.00 0.04 -0.00 -0.04 2.70 2.70 2bufB1 ASP 7 H 0.00 0.43 -0.08 -0.55 8.40 8.21 2bufB1 ASP 7 HA 0.01 0.14 0.51 -0.75 4.63 4.53 2bufB1 ASP 7 HB2 0.00 0.08 0.35 -0.04 2.71 3.10 2bufB1 ASP 7 HB3 0.01 0.07 0.06 -0.04 2.70 2.79 2bufB1 ALA 8 H 0.01 0.35 0.09 -0.55 8.40 8.30 2bufB1 ALA 8 HA 0.01 0.03 0.41 -0.75 4.34 4.03 2bufB1 ALA 8 HB3 0.01 0.04 0.03 -0.04 1.41 1.44 2bufB1 ALA 9 H 0.01 0.21 -0.51 -0.55 8.40 7.57 2bufB1 ALA 9 HA 0.01 0.01 0.29 -0.75 4.34 3.89 2bufB1 ALA 9 HB3 0.01 0.09 0.05 -0.04 1.41 1.52 2bufB1 GLN 10 H 0.01 0.56 -0.55 -0.55 8.47 7.94 2bufB1 GLN 10 HA 0.02 0.12 0.89 -0.75 4.36 4.63 2bufB1 GLN 10 HB2 0.01 0.14 0.13 -0.04 2.15 2.38 2bufB1 GLN 10 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.96 2bufB1 GLN 10 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2bufB1 GLN 10 HG3 0.02 -0.01 0.03 -0.04 2.39 2.38 2bufB1 GLN 10 HE21 0.01 -0.03 -0.10 -0.04 6.97 6.81 2bufB1 GLN 10 HE22 0.01 0.00 -0.06 -0.04 7.69 7.60 2bufB1 VAL 11 H 0.02 0.27 0.09 -0.55 8.24 8.07 2bufB1 VAL 11 HA 0.04 0.07 0.49 -0.75 4.13 3.98 2bufB1 VAL 11 HB 0.02 -0.07 0.25 -0.04 2.12 2.29 2bufB1 VAL 11 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 2bufB1 VAL 11 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 2bufB1 ALA 12 H 0.02 0.38 0.07 -0.55 8.40 8.32 2bufB1 ALA 12 HA 0.01 -0.00 0.31 -0.75 4.34 3.91 2bufB1 ALA 12 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 2bufB1 LYS 13 H 0.01 0.28 -0.41 -0.55 8.42 7.75 2bufB1 LYS 13 HA 0.01 0.00 0.40 -0.75 4.32 3.98 2bufB1 LYS 13 HB2 0.01 0.06 0.19 -0.04 1.87 2.09 2bufB1 LYS 13 HB3 0.02 0.02 0.20 -0.04 1.79 1.99 2bufB1 LYS 13 HG2 0.02 -0.04 -0.01 -0.04 1.46 1.39 2bufB1 LYS 13 HG3 0.02 0.02 -0.29 -0.04 1.46 1.17 2bufB1 LYS 13 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 2bufB1 LYS 13 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 2bufB1 LYS 13 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2bufB1 LYS 13 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2bufB1 VAL 14 H 0.03 0.51 -0.30 -0.55 8.24 7.94 2bufB1 VAL 14 HA 0.04 0.10 0.68 -0.75 4.13 4.19 2bufB1 VAL 14 HB 0.06 -0.00 0.11 -0.04 2.12 2.24 2bufB1 VAL 14 HG13 0.10 0.10 0.15 -0.04 0.97 1.28 2bufB1 VAL 14 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.96 2bufB1 LEU 15 H 0.03 0.56 0.10 -0.55 8.37 8.51 2bufB1 LEU 15 HA -0.15 0.06 0.35 -0.75 4.35 3.85 2bufB1 LEU 15 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 2bufB1 LEU 15 HB3 -0.06 0.03 -0.02 -0.04 1.64 1.55 2bufB1 LEU 15 HG 0.07 -0.01 -0.04 -0.04 1.64 1.61 2bufB1 LEU 15 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2bufB1 LEU 15 HD23 0.14 0.00 -0.03 -0.04 0.89 0.97 2bufB1 SER 16 H -0.01 0.57 -0.22 -0.55 8.46 8.25 2bufB1 SER 16 HA -0.04 -0.00 0.36 -0.75 4.49 4.05 2bufB1 SER 16 HB2 -0.01 -0.11 0.07 -0.04 3.95 3.86 2bufB1 SER 16 HB3 -0.01 0.48 0.18 -0.04 3.93 4.55 2bufB1 GLU 17 H -0.00 0.37 -0.24 -0.55 8.60 8.19 2bufB1 GLU 17 HA 0.01 0.02 0.55 -0.75 4.29 4.11 2bufB1 GLU 17 HB2 0.03 0.05 0.14 -0.04 2.09 2.27 2bufB1 GLU 17 HB3 0.05 -0.10 0.19 -0.04 1.99 2.09 2bufB1 GLU 17 HG2 0.01 -0.13 0.08 -0.04 2.34 2.26 2bufB1 GLU 17 HG3 0.02 0.99 0.35 -0.04 2.34 3.66 2bufB1 ALA 18 H -0.05 0.38 -0.60 -0.55 8.40 7.58 2bufB1 ALA 18 HA 0.19 0.14 0.88 -0.75 4.34 4.80 2bufB1 ALA 18 HB3 -0.28 -0.02 0.13 -0.04 1.41 1.21 2bufB1 LEU 19 H -0.06 0.34 -0.13 -0.55 8.37 7.97 2bufB1 LEU 19 HA -0.11 0.01 0.39 -0.75 4.35 3.88 2bufB1 LEU 19 HB2 -0.06 0.10 0.21 -0.04 1.64 1.84 2bufB1 LEU 19 HB3 -0.06 0.03 0.13 -0.04 1.64 1.70 2bufB1 LEU 19 HG -0.07 -0.04 -0.08 -0.04 1.64 1.41 2bufB1 LEU 19 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 2bufB1 LEU 19 HD23 -0.05 -0.01 0.01 -0.04 0.89 0.80 2bufB1 PRO 20 HA -0.18 0.03 0.34 -0.51 4.44 4.11 2bufB1 PRO 20 HB2 -0.61 0.03 0.00 -0.04 2.28 1.66 2bufB1 PRO 20 HB3 -0.30 -0.00 0.03 -0.04 2.02 1.71 2bufB1 PRO 20 HG2 -0.12 0.06 0.02 -0.04 2.03 1.95 2bufB1 PRO 20 HG3 -0.12 -0.01 0.04 -0.04 2.03 1.90 2bufB1 PRO 20 HD2 -0.02 0.19 -0.38 -0.04 3.68 3.43 2bufB1 PRO 20 HD3 -0.06 0.13 0.04 -0.04 3.65 3.72 2bufB1 TYR 21 H -0.18 0.17 -0.28 -0.55 8.29 7.45 2bufB1 TYR 21 HA -0.11 -0.01 0.36 -0.75 4.56 4.04 2bufB1 TYR 21 HB2 -0.01 0.06 0.11 -0.04 3.06 3.18 2bufB1 TYR 21 HB3 0.05 0.27 -0.02 -0.04 2.98 3.24 2bufB1 TYR 21 HD2 -0.01 0.07 -0.07 -0.04 7.15 7.10 2bufB1 TYR 21 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 2bufB1 ILE 22 H -0.00 0.54 -0.01 -0.55 8.25 8.22 2bufB1 ILE 22 HA 0.14 0.02 0.36 -0.75 4.18 3.95 2bufB1 ILE 22 HB -0.08 0.02 0.18 -0.04 1.89 1.97 2bufB1 ILE 22 HG12 -0.14 -0.07 -0.04 -0.04 1.49 1.20 2bufB1 ILE 22 HG13 -0.29 0.25 0.03 -0.04 1.21 1.16 2bufB1 ILE 22 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.76 2bufB1 ILE 22 HD13 -0.45 -0.03 -0.05 -0.04 0.88 0.31 2bufB1 ARG 23 H -0.09 0.95 0.03 -0.55 8.46 8.80 2bufB1 ARG 23 HA -0.05 -0.06 0.40 -0.75 4.34 3.88 2bufB1 ARG 23 HB2 -0.08 0.01 0.07 -0.04 1.90 1.85 2bufB1 ARG 23 HB3 -0.13 0.21 0.09 -0.04 1.80 1.93 2bufB1 ARG 23 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.46 2bufB1 ARG 23 HG3 -0.07 0.01 0.02 -0.04 1.67 1.58 2bufB1 ARG 23 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 2bufB1 ARG 23 HD3 -0.05 -0.07 0.01 -0.04 3.22 3.07 2bufB1 ARG 24 H -0.26 0.40 -0.77 -0.55 8.46 7.28 2bufB1 ARG 24 HA -0.23 0.02 0.49 -0.75 4.34 3.86 2bufB1 ARG 24 HB2 -0.40 -0.11 0.16 -0.04 1.90 1.50 2bufB1 ARG 24 HB3 -0.33 -0.00 0.10 -0.04 1.80 1.52 2bufB1 ARG 24 HG2 -0.88 0.66 0.15 -0.04 1.67 1.55 2bufB1 ARG 24 HG3 -1.60 -0.15 -0.03 -0.04 1.67 -0.15 2bufB1 ARG 24 HD2 -0.24 -0.11 0.01 -0.04 3.22 2.85 2bufB1 ARG 24 HD3 -0.20 -0.03 0.07 -0.04 3.22 3.01 2bufB1 PHE 25 H -0.07 0.40 -0.34 -0.55 8.34 7.77 2bufB1 PHE 25 HA 0.02 0.10 0.80 -0.75 4.62 4.78 2bufB1 PHE 25 HB2 0.05 0.08 -0.07 -0.04 3.15 3.16 2bufB1 PHE 25 HB3 0.04 -0.12 -0.02 -0.04 3.06 2.91 2bufB1 PHE 25 HD2 0.06 0.01 -0.00 -0.04 7.28 7.30 2bufB1 PHE 25 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.33 2bufB1 PHE 25 HZ 0.05 -0.06 -0.08 -0.04 7.32 7.19 2bufB1 VAL 26 H 0.05 0.14 0.06 -0.55 8.24 7.95 2bufB1 VAL 26 HA 0.08 0.08 0.23 -0.75 4.13 3.76 2bufB1 VAL 26 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 2bufB1 VAL 26 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 2bufB1 VAL 26 HG23 0.02 0.00 0.02 -0.04 0.95 0.96 2bufB1 GLY 27 H 0.05 0.69 0.37 -0.55 8.43 8.99 2bufB1 GLY 27 HA2 0.03 -0.03 0.44 -0.51 4.01 3.94 2bufB1 GLY 27 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 2bufB1 LYS 28 H 0.09 0.63 -0.49 -0.55 8.42 8.10 2bufB1 LYS 28 HA 0.05 0.09 0.76 -0.75 4.32 4.47 2bufB1 LYS 28 HB2 0.19 0.07 0.13 -0.04 1.87 2.22 2bufB1 LYS 28 HB3 0.11 -0.14 0.21 -0.04 1.79 1.94 2bufB1 LYS 28 HG2 0.06 -0.02 0.01 -0.04 1.46 1.47 2bufB1 LYS 28 HG3 0.08 0.09 -0.15 -0.04 1.46 1.44 2bufB1 LYS 28 HD2 0.18 0.16 0.09 -0.04 1.69 2.07 2bufB1 LYS 28 HD3 0.11 -0.06 0.08 -0.04 1.68 1.76 2bufB1 LYS 28 HE2 0.04 -0.06 0.01 -0.04 2.99 2.93 2bufB1 LYS 28 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 2bufB1 THR 29 H 0.04 0.13 0.27 -0.55 8.28 8.17 2bufB1 THR 29 HA 0.01 0.26 1.09 -0.75 4.39 5.00 2bufB1 THR 29 HB 0.02 0.05 0.13 -0.04 4.32 4.47 2bufB1 THR 29 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 2bufB1 LEU 30 H -0.02 0.81 0.32 -0.55 8.37 8.94 2bufB1 LEU 30 HA -0.08 0.17 1.02 -0.75 4.35 4.72 2bufB1 LEU 30 HB2 -0.15 0.07 -0.20 -0.04 1.64 1.31 2bufB1 LEU 30 HB3 -0.06 -0.03 -0.02 -0.04 1.64 1.48 2bufB1 LEU 30 HG -0.08 -0.07 -0.31 -0.04 1.64 1.15 2bufB1 LEU 30 HD13 -0.32 0.04 -0.10 -0.04 0.93 0.51 2bufB1 LEU 30 HD23 -0.08 -0.02 -0.16 -0.04 0.89 0.59 2bufB1 VAL 31 H -0.03 0.43 0.24 -0.55 8.24 8.33 2bufB1 VAL 31 HA 0.01 0.31 1.10 -0.75 4.13 4.79 2bufB1 VAL 31 HB 0.01 -0.07 0.20 -0.04 2.12 2.21 2bufB1 VAL 31 HG13 0.02 0.02 -0.15 -0.04 0.97 0.82 2bufB1 VAL 31 HG23 0.00 0.01 -0.15 -0.04 0.95 0.77 2bufB1 ILE 32 H 0.05 0.38 0.16 -0.55 8.25 8.29 2bufB1 ILE 32 HA 0.08 0.15 0.97 -0.75 4.18 4.63 2bufB1 ILE 32 HB 0.20 -0.06 0.05 -0.04 1.89 2.04 2bufB1 ILE 32 HG12 0.02 0.02 -0.17 -0.04 1.49 1.32 2bufB1 ILE 32 HG13 0.01 0.02 -0.20 -0.04 1.21 1.00 2bufB1 ILE 32 HG23 0.30 -0.02 -0.18 -0.04 0.93 0.99 2bufB1 ILE 32 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 2bufB1 LYS 33 H 0.08 0.77 0.39 -0.55 8.42 9.12 2bufB1 LYS 33 HA 0.08 0.33 0.91 -0.75 4.32 4.89 2bufB1 LYS 33 HB2 0.03 0.08 0.07 -0.04 1.87 2.01 2bufB1 LYS 33 HB3 0.02 -0.14 0.28 -0.04 1.79 1.92 2bufB1 LYS 33 HG2 0.02 0.06 -0.12 -0.04 1.46 1.38 2bufB1 LYS 33 HG3 0.01 -0.08 -0.12 -0.04 1.46 1.23 2bufB1 LYS 33 HD2 -0.01 -0.01 -0.28 -0.04 1.69 1.35 2bufB1 LYS 33 HD3 0.03 0.19 -0.09 -0.04 1.68 1.76 2bufB1 LYS 33 HE2 0.01 -0.09 -0.25 -0.04 2.99 2.62 2bufB1 LYS 33 HE3 -0.00 -0.08 -0.31 -0.04 2.99 2.56 2bufB1 TYR 34 H 0.12 0.42 0.37 -0.55 8.29 8.65 2bufB1 TYR 34 HA -0.20 0.14 0.70 -0.75 4.56 4.46 2bufB1 TYR 34 HB2 -0.67 0.07 -0.14 -0.04 3.06 2.28 2bufB1 TYR 34 HB3 -0.32 0.03 0.02 -0.04 2.98 2.67 2bufB1 TYR 34 HD2 -1.03 -0.02 -0.11 -0.04 7.15 5.94 2bufB1 TYR 34 HE2 -0.23 0.01 -0.01 -0.04 6.85 6.57 2bufB1 GLY 35 H -0.95 0.18 0.00 -0.55 8.43 7.12 2bufB1 GLY 35 HA2 -0.11 0.11 0.21 -0.51 4.01 3.71 2bufB1 GLY 35 HA3 0.02 -0.01 0.81 -0.51 4.01 4.31 2bufB1 GLY 36 H -0.01 0.00 0.02 -0.55 8.43 7.90 2bufB1 GLY 36 HA2 -0.03 -0.06 0.35 -0.51 4.01 3.77 2bufB1 GLY 36 HA3 -0.06 0.11 0.51 -0.51 4.01 4.06 2bufB1 ASN 37 H -0.09 0.16 0.18 -0.55 8.53 8.24 2bufB1 ASN 37 HA -0.07 0.10 0.42 -0.75 4.76 4.45 2bufB1 ASN 37 HB2 -0.09 0.01 0.07 -0.04 2.88 2.83 2bufB1 ASN 37 HB3 -0.07 0.10 0.16 -0.04 2.79 2.93 2bufB1 ASN 37 HD21 -0.11 -0.00 0.04 -0.04 7.03 6.92 2bufB1 ASN 37 HD22 -0.09 0.02 0.06 -0.04 7.74 7.69 2bufB1 ALA 38 H -0.19 0.55 -0.48 -0.55 8.40 7.73 2bufB1 ALA 38 HA -0.16 0.15 0.55 -0.75 4.34 4.13 2bufB1 ALA 38 HB3 -0.29 0.01 -0.16 -0.04 1.41 0.92 2bufB1 MET 39 H -0.19 0.20 -0.38 -0.55 8.47 7.55 2bufB1 MET 39 HA -0.27 0.18 0.52 -0.75 4.52 4.20 2bufB1 MET 39 HB2 -0.16 -0.16 -0.09 -0.04 2.15 1.71 2bufB1 MET 39 HB3 -0.06 0.06 -0.07 -0.04 2.03 1.92 2bufB1 MET 39 HG2 0.04 0.02 -0.03 -0.04 2.63 2.61 2bufB1 MET 39 HG3 0.25 0.03 0.02 -0.04 2.56 2.81 2bufB1 MET 39 HE3 0.22 -0.01 -0.09 -0.04 2.10 2.17 2bufB1 GLU 40 H -0.08 0.11 -0.31 -0.55 8.60 7.77 2bufB1 GLU 40 HA -0.03 -0.01 0.15 -0.75 4.29 3.65 2bufB1 GLU 40 HB2 -0.05 0.05 0.04 -0.04 2.09 2.08 2bufB1 GLU 40 HB3 -0.03 0.05 -0.08 -0.04 1.99 1.88 2bufB1 GLU 40 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 2bufB1 GLU 40 HG3 -0.02 -0.00 0.12 -0.04 2.34 2.40 2bufB1 SER 41 H -0.02 0.20 -0.17 -0.55 8.46 7.93 2bufB1 SER 41 HA 0.00 0.24 1.11 -0.75 4.49 5.09 2bufB1 SER 41 HB2 -0.00 0.09 0.05 -0.04 3.95 4.06 2bufB1 SER 41 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.89 2bufB1 GLU 42 H 0.01 0.22 0.17 -0.55 8.60 8.46 2bufB1 GLU 42 HA 0.03 0.10 0.45 -0.75 4.29 4.11 2bufB1 GLU 42 HB2 0.02 -0.02 0.19 -0.04 2.09 2.24 2bufB1 GLU 42 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 2bufB1 GLU 42 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 2bufB1 GLU 42 HG3 0.01 0.07 0.04 -0.04 2.34 2.43 2bufB1 GLU 43 H 0.02 0.14 -0.04 -0.55 8.60 8.18 2bufB1 GLU 43 HA 0.05 0.09 0.36 -0.75 4.29 4.03 2bufB1 GLU 43 HB2 0.02 -0.05 0.08 -0.04 2.09 2.10 2bufB1 GLU 43 HB3 0.03 0.07 -0.08 -0.04 1.99 1.97 2bufB1 GLU 43 HG2 0.03 0.04 0.06 -0.04 2.34 2.44 2bufB1 GLU 43 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 2bufB1 LEU 44 H 0.04 0.19 -0.54 -0.55 8.37 7.51 2bufB1 LEU 44 HA 0.08 0.07 0.61 -0.75 4.35 4.36 2bufB1 LEU 44 HB2 0.03 0.11 0.13 -0.04 1.64 1.87 2bufB1 LEU 44 HB3 0.04 0.09 0.01 -0.04 1.64 1.74 2bufB1 LEU 44 HG 0.02 -0.11 -0.06 -0.04 1.64 1.45 2bufB1 LEU 44 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.85 2bufB1 LEU 44 HD23 0.01 0.04 0.00 -0.04 0.89 0.90 2bufB1 LYS 45 H 0.08 0.45 0.16 -0.55 8.42 8.55 2bufB1 LYS 45 HA 0.29 -0.00 0.46 -0.75 4.32 4.32 2bufB1 LYS 45 HB2 0.05 0.01 0.29 -0.04 1.87 2.18 2bufB1 LYS 45 HB3 0.03 -0.00 -0.00 -0.04 1.79 1.78 2bufB1 LYS 45 HG2 0.10 -0.06 0.03 -0.04 1.46 1.48 2bufB1 LYS 45 HG3 0.13 0.10 0.09 -0.04 1.46 1.74 2bufB1 LYS 45 HD2 0.03 0.05 -0.08 -0.04 1.69 1.65 2bufB1 LYS 45 HD3 0.03 -0.08 -0.13 -0.04 1.68 1.45 2bufB1 LYS 45 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 2bufB1 LYS 45 HE3 -0.00 -0.05 -0.05 -0.04 2.99 2.84 2bufB1 ALA 46 H 0.05 0.79 0.01 -0.55 8.40 8.71 2bufB1 ALA 46 HA -0.09 0.04 0.41 -0.75 4.34 3.95 2bufB1 ALA 46 HB3 0.06 0.01 0.02 -0.04 1.41 1.47 2bufB1 GLY 47 H 0.10 0.26 -0.47 -0.55 8.43 7.77 2bufB1 GLY 47 HA2 0.10 0.04 0.45 -0.51 4.01 4.09 2bufB1 GLY 47 HA3 0.10 0.06 0.39 -0.51 4.01 4.05 2bufB1 PHE 48 H 0.27 0.74 -0.09 -0.55 8.34 8.70 2bufB1 PHE 48 HA 0.04 -0.09 0.41 -0.75 4.62 4.23 2bufB1 PHE 48 HB2 0.43 0.02 0.13 -0.04 3.15 3.68 2bufB1 PHE 48 HB3 -0.14 0.21 0.18 -0.04 3.06 3.27 2bufB1 PHE 48 HD2 -0.18 0.01 -0.09 -0.04 7.28 6.99 2bufB1 PHE 48 HE2 -0.09 0.01 -0.13 -0.04 7.38 7.13 2bufB1 PHE 48 HZ -0.02 0.08 -0.15 -0.04 7.32 7.19 2bufB1 ALA 49 H 0.03 0.41 -0.26 -0.55 8.40 8.03 2bufB1 ALA 49 HA -0.22 -0.00 0.33 -0.75 4.34 3.70 2bufB1 ALA 49 HB3 -0.27 0.05 -0.16 -0.04 1.41 1.00 2bufB1 ARG 50 H 0.01 0.48 -0.19 -0.55 8.46 8.21 2bufB1 ARG 50 HA 0.17 0.07 0.44 -0.75 4.34 4.28 2bufB1 ARG 50 HB2 0.36 0.10 0.19 -0.04 1.90 2.50 2bufB1 ARG 50 HB3 0.08 0.03 0.13 -0.04 1.80 2.00 2bufB1 ARG 50 HG2 0.04 -0.03 0.03 -0.04 1.67 1.66 2bufB1 ARG 50 HG3 0.06 0.04 0.08 -0.04 1.67 1.81 2bufB1 ARG 50 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 2bufB1 ARG 50 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2bufB1 ASP 51 H -0.07 0.47 -0.11 -0.55 8.40 8.14 2bufB1 ASP 51 HA -0.10 0.03 0.39 -0.75 4.63 4.20 2bufB1 ASP 51 HB2 -0.18 0.12 0.14 -0.04 2.71 2.75 2bufB1 ASP 51 HB3 -0.13 -0.10 0.01 -0.04 2.70 2.43 2bufB1 VAL 52 H -0.34 0.54 -0.21 -0.55 8.24 7.69 2bufB1 VAL 52 HA -0.22 0.00 0.32 -0.75 4.13 3.48 2bufB1 VAL 52 HB -0.35 0.12 0.12 -0.04 2.12 1.98 2bufB1 VAL 52 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.62 2bufB1 VAL 52 HG23 -0.79 -0.01 -0.04 -0.04 0.95 0.06 2bufB1 VAL 53 H -0.09 0.43 -0.21 -0.55 8.24 7.83 2bufB1 VAL 53 HA -0.03 0.05 0.43 -0.75 4.13 3.83 2bufB1 VAL 53 HB 0.02 0.09 0.22 -0.04 2.12 2.40 2bufB1 VAL 53 HG13 0.02 0.08 -0.20 -0.04 0.97 0.83 2bufB1 VAL 53 HG23 0.00 0.00 0.02 -0.04 0.95 0.94 2bufB1 LEU 54 H -0.02 0.59 0.04 -0.55 8.37 8.43 2bufB1 LEU 54 HA 0.04 0.02 0.37 -0.75 4.35 4.02 2bufB1 LEU 54 HB2 -0.02 0.22 0.19 -0.04 1.64 1.99 2bufB1 LEU 54 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 2bufB1 LEU 54 HG 0.06 -0.01 0.05 -0.04 1.64 1.70 2bufB1 LEU 54 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.83 2bufB1 LEU 54 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2bufB1 MET 55 H -0.02 0.37 -0.54 -0.55 8.47 7.73 2bufB1 MET 55 HA 0.12 0.01 0.35 -0.75 4.52 4.24 2bufB1 MET 55 HB2 -0.03 0.29 0.07 -0.04 2.15 2.45 2bufB1 MET 55 HB3 0.02 -0.04 -0.12 -0.04 2.03 1.85 2bufB1 MET 55 HG2 0.04 -0.06 -0.08 -0.04 2.63 2.50 2bufB1 MET 55 HG3 -0.06 0.30 -0.01 -0.04 2.56 2.75 2bufB1 MET 55 HE3 -0.12 0.01 -0.09 -0.04 2.10 1.86 2bufB1 LYS 56 H -0.00 0.32 -0.10 -0.55 8.42 8.08 2bufB1 LYS 56 HA 0.01 0.42 0.52 -0.75 4.32 4.52 2bufB1 LYS 56 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.97 2bufB1 LYS 56 HB3 -0.00 0.13 0.23 -0.04 1.79 2.10 2bufB1 LYS 56 HG2 -0.01 -0.08 0.01 -0.04 1.46 1.34 2bufB1 LYS 56 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.27 2bufB1 LYS 56 HD2 -0.00 0.22 0.18 -0.04 1.69 2.05 2bufB1 LYS 56 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2bufB1 LYS 56 HE2 -0.04 0.13 0.02 -0.04 2.99 3.06 2bufB1 LYS 56 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.90 2bufB1 ALA 57 H 0.02 0.48 -0.22 -0.55 8.40 8.14 2bufB1 ALA 57 HA 0.01 0.02 0.38 -0.75 4.34 4.00 2bufB1 ALA 57 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 2bufB1 VAL 58 H 0.06 0.35 -0.47 -0.55 8.24 7.63 2bufB1 VAL 58 HA 0.03 0.06 0.65 -0.75 4.13 4.12 2bufB1 VAL 58 HB 0.14 0.26 0.15 -0.04 2.12 2.63 2bufB1 VAL 58 HG13 0.12 -0.01 0.03 -0.04 0.97 1.07 2bufB1 VAL 58 HG23 0.04 -0.04 -0.00 -0.04 0.95 0.90 2bufB1 GLY 59 H 0.03 0.43 -0.45 -0.55 8.43 7.89 2bufB1 GLY 59 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 2bufB1 GLY 59 HA3 0.03 0.05 0.66 -0.51 4.01 4.24 2bufB1 ILE 60 H 0.06 0.46 -0.14 -0.55 8.25 8.09 2bufB1 ILE 60 HA 0.07 0.21 0.67 -0.75 4.18 4.37 2bufB1 ILE 60 HB 0.05 -0.06 -0.19 -0.04 1.89 1.65 2bufB1 ILE 60 HG12 0.11 -0.07 -0.15 -0.04 1.49 1.34 2bufB1 ILE 60 HG13 0.17 0.10 -0.30 -0.04 1.21 1.14 2bufB1 ILE 60 HG23 -0.00 -0.01 -0.31 -0.04 0.93 0.56 2bufB1 ILE 60 HD13 0.17 -0.01 -0.14 -0.04 0.88 0.86 2bufB1 ASN 61 H 0.02 0.43 0.16 -0.55 8.53 8.59 2bufB1 ASN 61 HA 0.01 0.22 0.85 -0.75 4.76 5.09 2bufB1 ASN 61 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 2bufB1 ASN 61 HB3 0.02 -0.00 0.06 -0.04 2.79 2.82 2bufB1 ASN 61 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2bufB1 ASN 61 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.60 2bufB1 PRO 62 HA -0.02 0.30 0.90 -0.51 4.44 5.12 2bufB1 PRO 62 HB2 -0.04 -0.10 -0.04 -0.04 2.28 2.06 2bufB1 PRO 62 HB3 -0.04 -0.03 -0.01 -0.04 2.02 1.90 2bufB1 PRO 62 HG2 -0.02 -0.04 0.03 -0.04 2.03 1.96 2bufB1 PRO 62 HG3 -0.04 0.18 0.05 -0.04 2.03 2.17 2bufB1 PRO 62 HD2 -0.00 0.15 0.18 -0.04 3.68 3.97 2bufB1 PRO 62 HD3 -0.00 0.20 -0.31 -0.04 3.65 3.50 2bufB1 VAL 63 H 0.00 0.59 0.43 -0.55 8.24 8.71 2bufB1 VAL 63 HA 0.02 0.21 0.89 -0.75 4.13 4.50 2bufB1 VAL 63 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2bufB1 VAL 63 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.72 2bufB1 VAL 63 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 2bufB1 VAL 64 H 0.04 0.56 0.21 -0.55 8.24 8.50 2bufB1 VAL 64 HA 0.10 0.22 0.95 -0.75 4.13 4.64 2bufB1 VAL 64 HB 0.10 -0.05 0.16 -0.04 2.12 2.29 2bufB1 VAL 64 HG13 0.24 -0.03 -0.17 -0.04 0.97 0.97 2bufB1 VAL 64 HG23 0.05 0.01 -0.07 -0.04 0.95 0.89 2bufB1 VAL 65 H 0.09 0.76 0.46 -0.55 8.24 9.00 2bufB1 VAL 65 HA -0.07 0.22 0.92 -0.75 4.13 4.43 2bufB1 VAL 65 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2bufB1 VAL 65 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 2bufB1 VAL 65 HG23 -0.01 0.02 -0.23 -0.04 0.95 0.69 2bufB1 HIS 66 H -0.46 0.50 0.28 -0.55 8.41 8.20 2bufB1 HIS 66 HA 0.05 0.15 1.01 -0.75 4.63 5.08 2bufB1 HIS 66 HB2 0.05 -0.08 0.02 -0.04 3.26 3.22 2bufB1 HIS 66 HB3 0.02 0.03 -0.24 -0.04 3.20 2.97 2bufB1 HIS 66 HD2 0.01 0.01 -0.21 -0.04 6.97 6.74 2bufB1 HIS 66 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 2bufB1 GLY 67 H 0.17 0.17 0.20 -0.55 8.43 8.43 2bufB1 GLY 67 HA2 0.11 0.24 0.95 -0.51 4.01 4.80 2bufB1 GLY 67 HA3 0.07 -0.13 0.48 -0.51 4.01 3.93 2bufB1 GLY 68 H 0.07 -0.04 0.26 -0.55 8.43 8.17 2bufB1 GLY 68 HA2 0.04 0.33 1.03 -0.51 4.01 4.90 2bufB1 GLY 68 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 2bufB1 GLY 69 H 0.05 0.00 0.19 -0.55 8.43 8.13 2bufB1 GLY 69 HA2 0.03 0.02 0.35 -0.51 4.01 3.90 2bufB1 GLY 69 HA3 -0.00 0.23 0.31 -0.51 4.01 4.03 2bufB1 PRO 70 HA 0.01 0.11 0.47 -0.51 4.44 4.51 2bufB1 PRO 70 HB2 -0.00 0.07 0.02 -0.04 2.28 2.32 2bufB1 PRO 70 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2bufB1 PRO 70 HG2 -0.01 0.10 0.03 -0.04 2.03 2.11 2bufB1 PRO 70 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 2bufB1 PRO 70 HD2 -0.00 0.31 0.36 -0.04 3.68 4.31 2bufB1 PRO 70 HD3 -0.02 0.11 0.24 -0.04 3.65 3.95 2bufB1 GLN 71 H 0.00 0.31 -0.02 -0.55 8.47 8.21 2bufB1 GLN 71 HA 0.01 0.09 0.38 -0.75 4.36 4.08 2bufB1 GLN 71 HB2 0.00 -0.00 0.00 -0.04 2.15 2.11 2bufB1 GLN 71 HB3 0.00 0.03 -0.02 -0.04 2.02 1.99 2bufB1 GLN 71 HG2 -0.01 0.07 0.01 -0.04 2.40 2.43 2bufB1 GLN 71 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.35 2bufB1 GLN 71 HE21 -0.03 0.05 -0.01 -0.04 6.97 6.93 2bufB1 GLN 71 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.62 2bufB1 ILE 72 H 0.03 0.12 -0.48 -0.55 8.25 7.37 2bufB1 ILE 72 HA 0.02 0.08 0.36 -0.75 4.18 3.88 2bufB1 ILE 72 HB 0.05 0.03 -0.05 -0.04 1.89 1.88 2bufB1 ILE 72 HG12 0.03 0.06 -0.01 -0.04 1.49 1.53 2bufB1 ILE 72 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.07 2bufB1 ILE 72 HG23 0.04 0.02 -0.21 -0.04 0.93 0.73 2bufB1 ILE 72 HD13 0.06 -0.03 0.02 -0.04 0.88 0.89 2bufB1 GLY 73 H 0.04 0.31 -0.39 -0.55 8.43 7.84 2bufB1 GLY 73 HA2 0.04 0.06 0.46 -0.51 4.01 4.06 2bufB1 GLY 73 HA3 0.05 0.08 0.26 -0.51 4.01 3.89 2bufB1 ASP 74 H 0.02 0.30 -0.06 -0.55 8.40 8.11 2bufB1 ASP 74 HA 0.01 0.09 0.48 -0.75 4.63 4.46 2bufB1 ASP 74 HB2 0.01 -0.01 0.18 -0.04 2.71 2.84 2bufB1 ASP 74 HB3 0.00 0.02 0.03 -0.04 2.70 2.72 2bufB1 LEU 75 H 0.01 0.50 -0.04 -0.55 8.37 8.29 2bufB1 LEU 75 HA 0.00 0.05 0.31 -0.75 4.35 3.96 2bufB1 LEU 75 HB2 0.00 0.04 0.12 -0.04 1.64 1.77 2bufB1 LEU 75 HB3 0.00 0.02 0.05 -0.04 1.64 1.66 2bufB1 LEU 75 HG -0.00 -0.00 -0.10 -0.04 1.64 1.49 2bufB1 LEU 75 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2bufB1 LEU 75 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 2bufB1 LEU 76 H 0.01 0.36 -0.30 -0.55 8.37 7.89 2bufB1 LEU 76 HA -0.01 -0.03 0.31 -0.75 4.35 3.87 2bufB1 LEU 76 HB2 0.01 0.10 0.18 -0.04 1.64 1.89 2bufB1 LEU 76 HB3 -0.00 0.15 -0.11 -0.04 1.64 1.63 2bufB1 LEU 76 HG -0.03 0.01 -0.15 -0.04 1.64 1.43 2bufB1 LEU 76 HD13 -0.02 -0.04 0.00 -0.04 0.93 0.84 2bufB1 LEU 76 HD23 -0.01 0.02 -0.06 -0.04 0.89 0.80 2bufB1 LYS 77 H 0.01 0.38 -0.47 -0.55 8.42 7.78 2bufB1 LYS 77 HA 0.00 0.03 0.47 -0.75 4.32 4.07 2bufB1 LYS 77 HB2 0.01 0.17 0.26 -0.04 1.87 2.28 2bufB1 LYS 77 HB3 0.01 0.04 0.27 -0.04 1.79 2.06 2bufB1 LYS 77 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 2bufB1 LYS 77 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 2bufB1 LYS 77 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2bufB1 LYS 77 HD3 0.01 -0.02 0.04 -0.04 1.68 1.68 2bufB1 LYS 77 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2bufB1 LYS 77 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2bufB1 ARG 78 H 0.00 0.51 0.09 -0.55 8.46 8.51 2bufB1 ARG 78 HA -0.00 -0.02 0.35 -0.75 4.34 3.92 2bufB1 ARG 78 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 2bufB1 ARG 78 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2bufB1 ARG 78 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 2bufB1 ARG 78 HG3 0.00 0.14 0.04 -0.04 1.67 1.81 2bufB1 ARG 78 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.08 2bufB1 ARG 78 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 2bufB1 LEU 79 H -0.01 0.49 -0.39 -0.55 8.37 7.92 2bufB1 LEU 79 HA -0.01 0.06 0.56 -0.75 4.35 4.21 2bufB1 LEU 79 HB2 -0.01 0.01 0.03 -0.04 1.64 1.64 2bufB1 LEU 79 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.56 2bufB1 LEU 79 HG -0.01 0.01 -0.07 -0.04 1.64 1.54 2bufB1 LEU 79 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.77 2bufB1 LEU 79 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 2bufB1 SER 80 H -0.01 0.81 -0.26 -0.55 8.46 8.46 2bufB1 SER 80 HA -0.01 0.02 0.38 -0.75 4.49 4.13 2bufB1 SER 80 HB2 -0.01 0.07 -0.36 -0.04 3.95 3.61 2bufB1 SER 80 HB3 -0.01 -0.10 0.27 -0.04 3.93 4.04 2bufB1 ILE 81 H -0.02 0.64 0.07 -0.55 8.25 8.39 2bufB1 ILE 81 HA -0.03 0.06 0.66 -0.75 4.18 4.11 2bufB1 ILE 81 HB -0.02 0.02 0.06 -0.04 1.89 1.91 2bufB1 ILE 81 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 2bufB1 ILE 81 HG13 -0.02 0.19 -0.42 -0.04 1.21 0.92 2bufB1 ILE 81 HG23 -0.04 -0.02 -0.14 -0.04 0.93 0.69 2bufB1 ILE 81 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.65 2bufB1 GLU 82 H -0.07 0.11 0.13 -0.55 8.60 8.23 2bufB1 GLU 82 HA -0.05 0.15 0.69 -0.75 4.29 4.33 2bufB1 GLU 82 HB2 -0.07 0.05 0.03 -0.04 2.09 2.06 2bufB1 GLU 82 HB3 -0.14 -0.03 0.07 -0.04 1.99 1.85 2bufB1 GLU 82 HG2 -0.40 -0.04 -0.18 -0.04 2.34 1.68 2bufB1 GLU 82 HG3 -0.10 -0.08 0.10 -0.04 2.34 2.22 2bufB1 SER 83 H -0.04 0.22 0.18 -0.55 8.46 8.27 2bufB1 SER 83 HA -0.17 0.21 0.95 -0.75 4.49 4.73 2bufB1 SER 83 HB2 -0.05 0.04 -0.10 -0.04 3.95 3.80 2bufB1 SER 83 HB3 -0.14 -0.04 -0.07 -0.04 3.93 3.63 2bufB1 HIS 84 H -0.19 0.28 0.25 -0.55 8.41 8.21 2bufB1 HIS 84 HA 0.03 0.16 0.84 -0.75 4.63 4.91 2bufB1 HIS 84 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.20 2bufB1 HIS 84 HB3 -0.01 0.06 -0.05 -0.04 3.20 3.16 2bufB1 HIS 84 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 2bufB1 HIS 84 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 2bufB1 PHE 85 H 0.38 0.25 0.20 -0.55 8.34 8.63 2bufB1 PHE 85 HA 0.05 0.31 1.15 -0.75 4.62 5.37 2bufB1 PHE 85 HB2 0.03 -0.04 -0.07 -0.04 3.15 3.03 2bufB1 PHE 85 HB3 0.03 -0.08 -0.30 -0.04 3.06 2.67 2bufB1 PHE 85 HD2 0.04 -0.01 -0.19 -0.04 7.28 7.08 2bufB1 PHE 85 HE2 0.04 0.04 -0.12 -0.04 7.38 7.30 2bufB1 PHE 85 HZ 0.03 0.03 -0.10 -0.04 7.32 7.24 2bufB1 ILE 86 H 0.14 0.74 0.24 -0.55 8.25 8.82 2bufB1 ILE 86 HA 0.07 0.18 0.96 -0.75 4.18 4.63 2bufB1 ILE 86 HB 0.05 0.02 0.10 -0.04 1.89 2.02 2bufB1 ILE 86 HG12 0.04 0.09 -0.12 -0.04 1.49 1.46 2bufB1 ILE 86 HG13 0.05 -0.05 -0.27 -0.04 1.21 0.90 2bufB1 ILE 86 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 2bufB1 ILE 86 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 2bufB1 ASP 87 H 0.07 0.18 0.11 -0.55 8.40 8.21 2bufB1 ASP 87 HA 0.06 -0.03 0.36 -0.75 4.63 4.27 2bufB1 ASP 87 HB2 0.04 0.17 -0.25 -0.04 2.71 2.62 2bufB1 ASP 87 HB3 0.04 0.03 0.23 -0.04 2.70 2.96 2bufB1 GLY 88 H 0.09 -0.00 -0.33 -0.55 8.43 7.64 2bufB1 GLY 88 HA2 0.03 -0.12 0.07 -0.51 4.01 3.48 2bufB1 GLY 88 HA3 0.03 0.21 0.35 -0.51 4.01 4.08 2bufB1 MET 89 H 0.15 0.17 -0.31 -0.55 8.47 7.93 2bufB1 MET 89 HA 0.12 0.09 0.79 -0.75 4.52 4.78 2bufB1 MET 89 HB2 0.07 0.01 0.03 -0.04 2.15 2.21 2bufB1 MET 89 HB3 0.06 0.04 -0.01 -0.04 2.03 2.08 2bufB1 MET 89 HG2 0.06 0.06 -0.44 -0.04 2.63 2.27 2bufB1 MET 89 HG3 0.04 0.03 -0.09 -0.04 2.56 2.49 2bufB1 MET 89 HE3 0.02 0.02 -0.03 -0.04 2.10 2.06 2bufB1 ARG 90 H 0.12 0.11 0.06 -0.55 8.46 8.20 2bufB1 ARG 90 HA -0.35 0.11 0.71 -0.75 4.34 4.05 2bufB1 ARG 90 HB2 -0.77 0.05 -0.01 -0.04 1.90 1.13 2bufB1 ARG 90 HB3 -0.21 -0.09 -0.00 -0.04 1.80 1.46 2bufB1 ARG 90 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 2bufB1 ARG 90 HG3 -0.10 0.06 -0.50 -0.04 1.67 1.09 2bufB1 ARG 90 HD2 -0.04 -0.02 -0.13 -0.04 3.22 3.00 2bufB1 ARG 90 HD3 -0.17 0.07 -0.12 -0.04 3.22 2.96 2bufB1 VAL 91 H -0.18 0.86 0.46 -0.55 8.24 8.83 2bufB1 VAL 91 HA -0.01 0.18 0.65 -0.75 4.13 4.19 2bufB1 VAL 91 HB -0.04 -0.09 0.27 -0.04 2.12 2.22 2bufB1 VAL 91 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 2bufB1 VAL 91 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.91 2bufB1 THR 92 H 0.01 0.37 0.27 -0.55 8.28 8.38 2bufB1 THR 92 HA -0.01 0.14 1.04 -0.75 4.39 4.81 2bufB1 THR 92 HB 0.09 -0.07 0.06 -0.04 4.32 4.36 2bufB1 THR 92 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 2bufB1 ASP 93 H 0.01 0.22 0.15 -0.55 8.40 8.24 2bufB1 ASP 93 HA 0.12 0.16 0.68 -0.75 4.63 4.84 2bufB1 ASP 93 HB2 0.03 0.01 0.18 -0.04 2.71 2.89 2bufB1 ASP 93 HB3 0.01 0.12 0.07 -0.04 2.70 2.86 2bufB1 ALA 94 H 0.13 0.22 0.17 -0.55 8.40 8.37 2bufB1 ALA 94 HA -0.17 0.09 0.34 -0.75 4.34 3.84 2bufB1 ALA 94 HB3 0.01 0.04 0.10 -0.04 1.41 1.53 2bufB1 ALA 95 H -0.01 0.13 -0.07 -0.55 8.40 7.91 2bufB1 ALA 95 HA -0.03 0.13 0.44 -0.75 4.34 4.12 2bufB1 ALA 95 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 2bufB1 THR 96 H -0.02 0.10 -0.29 -0.55 8.28 7.53 2bufB1 THR 96 HA -0.03 0.10 0.48 -0.75 4.39 4.19 2bufB1 THR 96 HB -0.01 0.05 0.18 -0.04 4.32 4.49 2bufB1 THR 96 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 2bufB1 MET 97 H -0.03 0.58 -0.09 -0.55 8.47 8.38 2bufB1 MET 97 HA -0.03 -0.03 0.29 -0.75 4.52 4.00 2bufB1 MET 97 HB2 -0.07 0.01 -0.03 -0.04 2.15 2.02 2bufB1 MET 97 HB3 -0.20 0.12 0.04 -0.04 2.03 1.95 2bufB1 MET 97 HG2 -0.27 0.05 -0.09 -0.04 2.63 2.28 2bufB1 MET 97 HG3 -0.15 0.02 -0.21 -0.04 2.56 2.18 2bufB1 MET 97 HE3 0.04 -0.01 -0.21 -0.04 2.10 1.88 2bufB1 ASP 98 H -0.06 0.36 -0.53 -0.55 8.40 7.62 2bufB1 ASP 98 HA -0.05 0.05 0.39 -0.75 4.63 4.26 2bufB1 ASP 98 HB2 -0.04 0.16 0.15 -0.04 2.71 2.95 2bufB1 ASP 98 HB3 -0.03 -0.01 -0.05 -0.04 2.70 2.56 2bufB1 VAL 99 H -0.03 0.41 -0.04 -0.55 8.24 8.04 2bufB1 VAL 99 HA -0.01 0.03 0.44 -0.75 4.13 3.84 2bufB1 VAL 99 HB -0.01 0.07 0.21 -0.04 2.12 2.35 2bufB1 VAL 99 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2bufB1 VAL 99 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 2bufB1 VAL 100 H -0.01 0.75 -0.05 -0.55 8.24 8.38 2bufB1 VAL 100 HA 0.02 -0.08 0.35 -0.75 4.13 3.66 2bufB1 VAL 100 HB 0.00 0.11 0.05 -0.04 2.12 2.24 2bufB1 VAL 100 HG13 0.03 -0.02 -0.12 -0.04 0.97 0.82 2bufB1 VAL 100 HG23 0.01 0.00 -0.03 -0.04 0.95 0.88 2bufB1 GLU 101 H -0.01 0.59 -0.31 -0.55 8.60 8.33 2bufB1 GLU 101 HA 0.01 -0.03 0.37 -0.75 4.29 3.88 2bufB1 GLU 101 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.08 2bufB1 GLU 101 HB3 -0.03 0.15 0.16 -0.04 1.99 2.23 2bufB1 GLU 101 HG2 -0.02 0.04 -0.19 -0.04 2.34 2.13 2bufB1 GLU 101 HG3 -0.01 -0.10 0.05 -0.04 2.34 2.24 2bufB1 MET 102 H -0.01 0.47 -0.26 -0.55 8.47 8.13 2bufB1 MET 102 HA -0.00 0.07 0.49 -0.75 4.52 4.32 2bufB1 MET 102 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 2bufB1 MET 102 HB3 -0.01 0.02 0.19 -0.04 2.03 2.20 2bufB1 MET 102 HG2 -0.01 -0.06 -0.12 -0.04 2.63 2.41 2bufB1 MET 102 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.51 2bufB1 MET 102 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2bufB1 VAL 103 H 0.01 0.82 0.12 -0.55 8.24 8.63 2bufB1 VAL 103 HA 0.00 0.05 0.49 -0.75 4.13 3.92 2bufB1 VAL 103 HB 0.01 0.09 0.10 -0.04 2.12 2.28 2bufB1 VAL 103 HG13 0.01 -0.04 -0.29 -0.04 0.97 0.62 2bufB1 VAL 103 HG23 0.00 0.03 0.01 -0.04 0.95 0.95 2bufB1 LEU 104 H 0.03 0.63 -0.06 -0.55 8.37 8.42 2bufB1 LEU 104 HA 0.07 -0.03 0.43 -0.75 4.35 4.07 2bufB1 LEU 104 HB2 0.06 0.24 0.12 -0.04 1.64 2.02 2bufB1 LEU 104 HB3 0.14 -0.01 -0.06 -0.04 1.64 1.67 2bufB1 LEU 104 HG 0.06 -0.01 0.07 -0.04 1.64 1.72 2bufB1 LEU 104 HD13 0.07 -0.00 -0.01 -0.04 0.93 0.95 2bufB1 LEU 104 HD23 0.14 -0.04 -0.16 -0.04 0.89 0.78 2bufB1 GLY 105 H 0.04 0.37 -0.27 -0.55 8.43 8.02 2bufB1 GLY 105 HA2 0.08 0.10 0.63 -0.51 4.01 4.31 2bufB1 GLY 105 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 2bufB1 GLY 106 H 0.01 0.37 -0.13 -0.55 8.43 8.14 2bufB1 GLY 106 HA2 0.00 0.20 0.85 -0.51 4.01 4.55 2bufB1 GLY 106 HA3 0.00 0.07 0.32 -0.51 4.01 3.89 2bufB1 GLN 107 H -0.00 0.23 -0.04 -0.55 8.47 8.11 2bufB1 GLN 107 HA -0.01 0.27 0.96 -0.75 4.36 4.82 2bufB1 GLN 107 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 2bufB1 GLN 107 HB3 -0.01 -0.05 0.27 -0.04 2.02 2.20 2bufB1 GLN 107 HG2 -0.02 -0.01 -0.18 -0.04 2.40 2.16 2bufB1 GLN 107 HG3 -0.01 0.06 -0.00 -0.04 2.39 2.39 2bufB1 GLN 107 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 2bufB1 GLN 107 HE22 -0.00 0.05 -0.02 -0.04 7.69 7.67 2bufB1 VAL 108 H -0.03 0.48 0.22 -0.55 8.24 8.36 2bufB1 VAL 108 HA -0.09 0.03 0.40 -0.75 4.13 3.72 2bufB1 VAL 108 HB -0.10 0.10 0.22 -0.04 2.12 2.30 2bufB1 VAL 108 HG13 -0.34 0.04 -0.03 -0.04 0.97 0.61 2bufB1 VAL 108 HG23 -0.03 -0.02 0.06 -0.04 0.95 0.92 2bufB1 ASN 109 H -0.04 0.34 -0.21 -0.55 8.53 8.08 2bufB1 ASN 109 HA -0.16 0.01 0.28 -0.75 4.76 4.14 2bufB1 ASN 109 HB2 0.28 0.23 0.22 -0.04 2.88 3.57 2bufB1 ASN 109 HB3 0.07 0.01 0.00 -0.04 2.79 2.83 2bufB1 ASN 109 HD21 0.12 0.20 -0.03 -0.04 7.03 7.28 2bufB1 ASN 109 HD22 0.52 -0.06 -0.17 -0.04 7.74 7.99 2bufB1 LYS 110 H -0.01 0.13 -0.58 -0.55 8.42 7.40 2bufB1 LYS 110 HA -0.00 0.06 0.35 -0.75 4.32 3.98 2bufB1 LYS 110 HB2 -0.01 0.15 -0.12 -0.04 1.87 1.84 2bufB1 LYS 110 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 2bufB1 LYS 110 HG2 0.00 0.02 -0.10 -0.04 1.46 1.34 2bufB1 LYS 110 HG3 -0.00 0.05 0.03 -0.04 1.46 1.49 2bufB1 LYS 110 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2bufB1 LYS 110 HD3 0.01 -0.10 -0.10 -0.04 1.68 1.44 2bufB1 LYS 110 HE2 0.01 0.19 0.04 -0.04 2.99 3.19 2bufB1 LYS 110 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 2bufB1 ASP 111 H -0.05 0.38 -0.55 -0.55 8.40 7.63 2bufB1 ASP 111 HA -0.03 0.07 0.53 -0.75 4.63 4.44 2bufB1 ASP 111 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 2bufB1 ASP 111 HB3 -0.06 0.15 0.17 -0.04 2.70 2.92 2bufB1 ILE 112 H -0.08 0.47 -0.09 -0.55 8.25 7.99 2bufB1 ILE 112 HA -0.07 0.03 0.48 -0.75 4.18 3.86 2bufB1 ILE 112 HB -0.06 0.12 0.10 -0.04 1.89 2.01 2bufB1 ILE 112 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.23 2bufB1 ILE 112 HG13 -0.16 0.09 0.02 -0.04 1.21 1.12 2bufB1 ILE 112 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 2bufB1 ILE 112 HD13 -0.25 -0.02 -0.09 -0.04 0.88 0.48 2bufB1 VAL 113 H -0.02 0.45 -0.11 -0.55 8.24 8.01 2bufB1 VAL 113 HA 0.00 0.03 0.30 -0.75 4.13 3.71 2bufB1 VAL 113 HB -0.01 0.11 0.08 -0.04 2.12 2.27 2bufB1 VAL 113 HG13 0.00 0.00 -0.23 -0.04 0.97 0.70 2bufB1 VAL 113 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2bufB1 ASN 114 H -0.02 0.28 -0.60 -0.55 8.53 7.65 2bufB1 ASN 114 HA -0.01 0.07 0.38 -0.75 4.76 4.45 2bufB1 ASN 114 HB2 -0.01 0.19 0.13 -0.04 2.88 3.15 2bufB1 ASN 114 HB3 -0.02 0.05 0.04 -0.04 2.79 2.82 2bufB1 ASN 114 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2bufB1 ASN 114 HD22 -0.00 -0.02 -0.04 -0.04 7.74 7.64 2bufB1 LEU 115 H -0.06 0.38 -0.15 -0.55 8.37 8.00 2bufB1 LEU 115 HA -0.12 0.04 0.46 -0.75 4.35 3.97 2bufB1 LEU 115 HB2 -0.09 0.10 0.22 -0.04 1.64 1.83 2bufB1 LEU 115 HB3 -0.20 -0.02 -0.03 -0.04 1.64 1.35 2bufB1 LEU 115 HG -0.14 -0.09 -0.00 -0.04 1.64 1.37 2bufB1 LEU 115 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2bufB1 LEU 115 HD23 -0.04 0.03 -0.17 -0.04 0.89 0.66 2bufB1 ILE 116 H -0.08 0.55 -0.20 -0.55 8.25 7.98 2bufB1 ILE 116 HA -0.11 0.05 0.35 -0.75 4.18 3.72 2bufB1 ILE 116 HB -0.03 0.17 0.08 -0.04 1.89 2.07 2bufB1 ILE 116 HG12 -0.12 0.04 0.03 -0.04 1.49 1.41 2bufB1 ILE 116 HG13 -0.08 -0.02 0.01 -0.04 1.21 1.07 2bufB1 ILE 116 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.62 2bufB1 ILE 116 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 2bufB1 ASN 117 H -0.01 0.36 -0.27 -0.55 8.53 8.07 2bufB1 ASN 117 HA 0.03 0.28 0.30 -0.75 4.76 4.62 2bufB1 ASN 117 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 2bufB1 ASN 117 HB3 0.03 -0.00 0.03 -0.04 2.79 2.80 2bufB1 ASN 117 HD21 0.05 0.05 0.07 -0.04 7.03 7.16 2bufB1 ASN 117 HD22 0.03 -0.01 0.02 -0.04 7.74 7.74 2bufB1 ARG 118 H 0.02 0.30 -0.41 -0.55 8.46 7.82 2bufB1 ARG 118 HA 0.07 0.07 0.56 -0.75 4.34 4.28 2bufB1 ARG 118 HB2 0.10 0.08 0.15 -0.04 1.90 2.19 2bufB1 ARG 118 HB3 0.17 -0.08 0.07 -0.04 1.80 1.92 2bufB1 ARG 118 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 2bufB1 ARG 118 HG3 0.02 0.01 -0.00 -0.04 1.67 1.66 2bufB1 ARG 118 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 2bufB1 ARG 118 HD3 0.06 -0.06 0.01 -0.04 3.22 3.19 2bufB1 HIS 119 H 0.14 0.27 -0.45 -0.55 8.41 7.83 2bufB1 HIS 119 HA -0.00 0.12 0.67 -0.75 4.63 4.66 2bufB1 HIS 119 HB2 -0.02 0.08 0.06 -0.04 3.26 3.35 2bufB1 HIS 119 HB3 -0.02 -0.06 0.18 -0.04 3.20 3.26 2bufB1 HIS 119 HD2 -0.00 -0.19 -0.65 -0.04 6.97 6.09 2bufB1 HIS 119 HE1 0.01 -0.09 -0.05 -0.04 7.75 7.57 2bufB1 GLY 120 H 0.07 0.28 -0.70 -0.55 8.43 7.54 2bufB1 GLY 120 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 2bufB1 GLY 120 HA3 0.03 0.11 0.68 -0.51 4.01 4.32 2bufB1 GLY 121 H 0.04 0.25 -0.26 -0.55 8.43 7.91 2bufB1 GLY 121 HA2 0.01 0.14 0.42 -0.51 4.01 4.07 2bufB1 GLY 121 HA3 0.01 -0.06 0.21 -0.51 4.01 3.66 2bufB1 SER 122 H 0.04 0.19 0.02 -0.55 8.46 8.16 2bufB1 SER 122 HA 0.10 0.12 0.78 -0.75 4.49 4.73 2bufB1 SER 122 HB2 0.02 0.08 -0.13 -0.04 3.95 3.89 2bufB1 SER 122 HB3 0.07 0.10 0.22 -0.04 3.93 4.28 2bufB1 ALA 123 H 0.07 0.16 0.04 -0.55 8.40 8.12 2bufB1 ALA 123 HA 0.09 0.20 1.02 -0.75 4.34 4.90 2bufB1 ALA 123 HB3 0.03 0.00 0.05 -0.04 1.41 1.45 2bufB1 ILE 124 H 0.02 0.48 0.13 -0.55 8.25 8.33 2bufB1 ILE 124 HA -0.06 0.13 0.80 -0.75 4.18 4.30 2bufB1 ILE 124 HB -0.07 0.00 -0.02 -0.04 1.89 1.77 2bufB1 ILE 124 HG12 -0.44 0.01 -0.10 -0.04 1.49 0.92 2bufB1 ILE 124 HG13 -0.24 -0.02 -0.01 -0.04 1.21 0.90 2bufB1 ILE 124 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.57 2bufB1 ILE 124 HD13 -0.35 0.13 -0.39 -0.04 0.88 0.23 2bufB1 GLY 125 H -0.02 0.17 0.10 -0.55 8.43 8.13 2bufB1 GLY 125 HA2 0.03 0.20 0.83 -0.51 4.01 4.56 2bufB1 GLY 125 HA3 0.02 -0.04 0.29 -0.51 4.01 3.77 2bufB1 LEU 126 H 0.02 0.78 0.50 -0.55 8.37 9.14 2bufB1 LEU 126 HA -0.00 0.12 0.96 -0.75 4.35 4.68 2bufB1 LEU 126 HB2 -0.00 0.05 0.01 -0.04 1.64 1.66 2bufB1 LEU 126 HB3 -0.01 0.00 0.08 -0.04 1.64 1.67 2bufB1 LEU 126 HG -0.02 -0.02 -0.59 -0.04 1.64 0.96 2bufB1 LEU 126 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 2bufB1 LEU 126 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2bufB1 THR 127 H -0.00 0.14 0.26 -0.55 8.28 8.13 2bufB1 THR 127 HA -0.01 0.28 1.05 -0.75 4.39 4.96 2bufB1 THR 127 HB 0.01 -0.04 0.23 -0.04 4.32 4.48 2bufB1 THR 127 HG23 0.02 0.03 -0.13 -0.04 1.22 1.11 2bufB1 GLY 128 H 0.00 0.33 0.35 -0.55 8.43 8.57 2bufB1 GLY 128 HA2 0.01 -0.06 0.42 -0.51 4.01 3.86 2bufB1 GLY 128 HA3 0.02 0.40 0.71 -0.51 4.01 4.63 2bufB1 LYS 129 H 0.00 0.05 -0.29 -0.55 8.42 7.62 2bufB1 LYS 129 HA 0.00 0.10 0.39 -0.75 4.32 4.06 2bufB1 LYS 129 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.80 2bufB1 LYS 129 HB3 -0.01 0.04 0.00 -0.04 1.79 1.79 2bufB1 LYS 129 HG2 -0.00 -0.07 -0.12 -0.04 1.46 1.23 2bufB1 LYS 129 HG3 -0.01 0.02 -0.05 -0.04 1.46 1.37 2bufB1 LYS 129 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.61 2bufB1 LYS 129 HD3 -0.01 0.01 -0.14 -0.04 1.68 1.50 2bufB1 LYS 129 HE2 -0.04 0.10 -0.24 -0.04 2.99 2.77 2bufB1 LYS 129 HE3 -0.02 -0.06 -0.15 -0.04 2.99 2.72 2bufB1 ASP 130 H -0.00 0.15 -0.17 -0.55 8.40 7.83 2bufB1 ASP 130 HA -0.01 0.02 0.40 -0.75 4.63 4.29 2bufB1 ASP 130 HB2 -0.01 0.09 0.22 -0.04 2.71 2.97 2bufB1 ASP 130 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 2bufB1 ALA 131 H -0.00 0.16 0.27 -0.55 8.40 8.28 2bufB1 ALA 131 HA -0.00 0.02 0.32 -0.75 4.34 3.92 2bufB1 ALA 131 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 2bufB1 GLU 132 H 0.00 0.48 -0.31 -0.55 8.60 8.22 2bufB1 GLU 132 HA 0.01 0.09 0.21 -0.75 4.29 3.85 2bufB1 GLU 132 HB2 0.01 0.10 -0.01 -0.04 2.09 2.15 2bufB1 GLU 132 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 2bufB1 GLU 132 HG2 0.01 0.04 -0.03 -0.04 2.34 2.31 2bufB1 GLU 132 HG3 0.01 -0.03 -0.28 -0.04 2.34 1.99 2bufB1 LEU 133 H 0.00 0.23 -0.55 -0.55 8.37 7.50 2bufB1 LEU 133 HA 0.00 -0.04 0.40 -0.75 4.35 3.96 2bufB1 LEU 133 HB2 -0.00 0.18 0.08 -0.04 1.64 1.85 2bufB1 LEU 133 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 2bufB1 LEU 133 HG -0.00 -0.04 -0.30 -0.04 1.64 1.26 2bufB1 LEU 133 HD13 0.00 -0.05 0.06 -0.04 0.93 0.90 2bufB1 LEU 133 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.65 2bufB1 ILE 134 H 0.01 0.33 -0.12 -0.55 8.25 7.92 2bufB1 ILE 134 HA 0.01 0.32 1.02 -0.75 4.18 4.78 2bufB1 ILE 134 HB 0.02 -0.11 0.17 -0.04 1.89 1.93 2bufB1 ILE 134 HG12 0.00 0.13 -0.63 -0.04 1.49 0.95 2bufB1 ILE 134 HG13 -0.00 -0.05 -0.21 -0.04 1.21 0.91 2bufB1 ILE 134 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2bufB1 ILE 134 HD13 -0.01 -0.00 -0.15 -0.04 0.88 0.69 2bufB1 ARG 135 H 0.01 0.27 -0.03 -0.55 8.46 8.16 2bufB1 ARG 135 HA 0.04 0.30 0.63 -0.75 4.34 4.56 2bufB1 ARG 135 HB2 0.01 -0.07 -0.01 -0.04 1.90 1.80 2bufB1 ARG 135 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 2bufB1 ARG 135 HG2 0.02 -0.00 -0.07 -0.04 1.67 1.58 2bufB1 ARG 135 HG3 0.02 0.15 -0.12 -0.04 1.67 1.68 2bufB1 ARG 135 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.07 2bufB1 ARG 135 HD3 0.01 -0.00 -0.06 -0.04 3.22 3.13 2bufB1 ALA 136 H 0.07 0.52 0.15 -0.55 8.40 8.59 2bufB1 ALA 136 HA -0.03 0.05 0.60 -0.75 4.34 4.21 2bufB1 ALA 136 HB3 -0.00 -0.02 -0.47 -0.04 1.41 0.89 2bufB1 LYS 137 H -0.09 0.32 0.13 -0.55 8.42 8.23 2bufB1 LYS 137 HA -0.08 0.00 0.61 -0.75 4.32 4.09 2bufB1 LYS 137 HB2 -0.05 -0.03 0.13 -0.04 1.87 1.87 2bufB1 LYS 137 HB3 -0.05 -0.01 0.09 -0.04 1.79 1.79 2bufB1 LYS 137 HG2 -0.11 -0.04 -0.15 -0.04 1.46 1.12 2bufB1 LYS 137 HG3 -0.09 0.24 -0.17 -0.04 1.46 1.40 2bufB1 LYS 137 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.58 2bufB1 LYS 137 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 2bufB1 LYS 137 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 2bufB1 LYS 137 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 2bufB1 LYS 138 H -0.21 0.06 0.12 -0.55 8.42 7.84 2bufB1 LYS 138 HA -0.85 0.06 0.46 -0.75 4.32 3.23 2bufB1 LYS 138 HB2 0.06 -0.03 0.08 -0.04 1.87 1.94 2bufB1 LYS 138 HB3 -0.05 -0.05 0.08 -0.04 1.79 1.74 2bufB1 LYS 138 HG2 -0.05 0.05 -0.40 -0.04 1.46 1.02 2bufB1 LYS 138 HG3 -0.00 0.20 0.13 -0.04 1.46 1.75 2bufB1 LYS 138 HD2 0.10 -0.06 0.01 -0.04 1.69 1.69 2bufB1 LYS 138 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2bufB1 LYS 138 HE2 0.01 0.08 0.14 -0.04 2.99 3.17 2bufB1 LYS 138 HE3 0.03 0.03 0.09 -0.04 2.99 3.09 2bufB1 LEU 139 H -0.17 0.44 0.28 -0.55 8.37 8.37 2bufB1 LEU 139 HA -0.08 0.10 0.51 -0.75 4.35 4.13 2bufB1 LEU 139 HB2 -0.07 0.04 -0.39 -0.04 1.64 1.18 2bufB1 LEU 139 HB3 -0.06 0.01 -0.23 -0.04 1.64 1.32 2bufB1 LEU 139 HG -0.02 -0.03 -0.73 -0.04 1.64 0.82 2bufB1 LEU 139 HD13 -0.02 0.01 -0.15 -0.04 0.93 0.72 2bufB1 LEU 139 HD23 -0.00 -0.02 -0.14 -0.04 0.89 0.69 2bufB1 THR 140 H -0.04 0.19 0.11 -0.55 8.28 7.99 2bufB1 THR 140 HA -0.02 0.08 0.60 -0.75 4.39 4.29 2bufB1 THR 140 HB -0.01 0.01 0.07 -0.04 4.32 4.34 2bufB1 THR 140 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2bufB1 VAL 141 H -0.01 0.19 0.18 -0.55 8.24 8.05 2bufB1 VAL 141 HA -0.00 0.16 0.66 -0.75 4.13 4.20 2bufB1 VAL 141 HB 0.00 -0.03 -0.02 -0.04 2.12 2.04 2bufB1 VAL 141 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 2bufB1 VAL 141 HG23 0.00 0.03 -0.15 -0.04 0.95 0.79 2bufB1 THR 142 H 0.01 0.23 0.19 -0.55 8.28 8.15 2bufB1 THR 142 HA 0.00 0.15 0.81 -0.75 4.39 4.60 2bufB1 THR 142 HB 0.00 -0.04 -0.15 -0.04 4.32 4.08 2bufB1 THR 142 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.04 2bufB1 ARG 143 H 0.00 0.59 0.35 -0.55 8.46 8.85 2bufB1 ARG 143 HA 0.01 0.13 0.59 -0.75 4.34 4.31 2bufB1 ARG 143 HB2 0.00 -0.05 0.11 -0.04 1.90 1.92 2bufB1 ARG 143 HB3 0.01 0.03 0.11 -0.04 1.80 1.90 2bufB1 ARG 143 HG2 0.01 -0.04 -0.20 -0.04 1.67 1.40 2bufB1 ARG 143 HG3 0.00 0.11 -0.15 -0.04 1.67 1.60 2bufB1 ARG 143 HD2 0.00 -0.01 -0.19 -0.04 3.22 2.98 2bufB1 ARG 143 HD3 0.00 0.01 -0.12 -0.04 3.22 3.07 2bufB1 GLN 144 H 0.00 0.10 0.09 -0.55 8.47 8.11 2bufB1 GLN 144 HA 0.00 0.16 0.34 -0.75 4.36 4.11 2bufB1 GLN 144 HB2 0.00 -0.01 -0.15 -0.04 2.15 1.95 2bufB1 GLN 144 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 2bufB1 GLN 144 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 2bufB1 GLN 144 HG3 0.00 0.07 -0.30 -0.04 2.39 2.13 2bufB1 GLN 144 HE21 0.00 0.02 -0.10 -0.04 6.97 6.84 2bufB1 GLN 144 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.51 2bufB1 GLU 147 HA -0.00 0.06 -0.86 -0.75 4.29 2.73 2bufB1 GLU 147 HB2 -0.00 -0.02 0.12 -0.04 2.09 2.14 2bufB1 GLU 147 HB3 -0.00 -0.03 0.08 -0.04 1.99 2.00 2bufB1 GLU 147 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.23 2bufB1 GLU 147 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 2bufB1 MET 148 H -0.00 0.34 0.04 -0.55 8.47 8.30 2bufB1 MET 148 HA -0.00 0.06 0.64 -0.75 4.52 4.47 2bufB1 MET 148 HB2 -0.00 -0.02 0.22 -0.04 2.15 2.31 2bufB1 MET 148 HB3 -0.00 -0.02 0.09 -0.04 2.03 2.05 2bufB1 MET 148 HG2 -0.00 0.06 -0.09 -0.04 2.63 2.55 2bufB1 MET 148 HG3 -0.00 0.00 -0.06 -0.04 2.56 2.46 2bufB1 MET 148 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.04 2bufB1 THR 149 H -0.00 0.17 -0.09 -0.55 8.28 7.81 2bufB1 THR 149 HA 0.00 0.51 2.08 -0.75 4.39 6.23 2bufB1 THR 149 HB 0.00 -0.00 -0.16 -0.04 4.32 4.11 2bufB1 THR 149 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 2bufB1 LYS 150 H 0.00 0.47 0.16 -0.55 8.42 8.49 2bufB1 LYS 150 HA 0.00 0.04 0.38 -0.75 4.32 3.99 2bufB1 LYS 150 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.69 2bufB1 LYS 150 HB3 -0.00 0.04 0.04 -0.04 1.79 1.83 2bufB1 LYS 150 HG2 0.00 -0.02 0.23 -0.04 1.46 1.63 2bufB1 LYS 150 HG3 0.00 0.17 0.08 -0.04 1.46 1.67 2bufB1 LYS 150 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.62 2bufB1 LYS 150 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.66 2bufB1 LYS 150 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 2bufB1 LYS 150 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.93 2bufB1 PRO 151 HA 0.00 0.14 0.57 -0.51 4.44 4.63 2bufB1 PRO 151 HB2 -0.00 -0.00 0.09 -0.04 2.28 2.32 2bufB1 PRO 151 HB3 -0.00 0.03 0.02 -0.04 2.02 2.03 2bufB1 PRO 151 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 2bufB1 PRO 151 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 2bufB1 PRO 151 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2bufB1 PRO 151 HD3 0.00 0.11 0.09 -0.04 3.65 3.82 2bufB1 GLU 152 H 0.00 0.46 0.32 -0.55 8.60 8.83 2bufB1 GLU 152 HA 0.00 0.12 0.71 -0.75 4.29 4.37 2bufB1 GLU 152 HB2 0.00 -0.13 0.03 -0.04 2.09 1.95 2bufB1 GLU 152 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 2bufB1 GLU 152 HG2 0.00 -0.02 -0.00 -0.04 2.34 2.28 2bufB1 GLU 152 HG3 0.00 0.17 -0.11 -0.04 2.34 2.35 2bufB1 ILE 153 H -0.00 0.19 0.13 -0.55 8.25 8.02 2bufB1 ILE 153 HA -0.00 0.17 0.86 -0.75 4.18 4.46 2bufB1 ILE 153 HB -0.00 -0.05 0.13 -0.04 1.89 1.92 2bufB1 ILE 153 HG12 -0.00 0.11 -0.01 -0.04 1.49 1.54 2bufB1 ILE 153 HG13 -0.00 -0.00 -0.10 -0.04 1.21 1.06 2bufB1 ILE 153 HG23 -0.00 0.04 -0.13 -0.04 0.93 0.79 2bufB1 ILE 153 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.81 2bufB1 ILE 154 H 0.00 0.22 -0.08 -0.55 8.25 7.84 2bufB1 ILE 154 HA 0.00 0.16 0.59 -0.75 4.18 4.18 2bufB1 ILE 154 HB 0.01 -0.03 -0.16 -0.04 1.89 1.66 2bufB1 ILE 154 HG12 0.01 0.04 -0.10 -0.04 1.49 1.39 2bufB1 ILE 154 HG13 0.01 0.03 -0.26 -0.04 1.21 0.94 2bufB1 ILE 154 HG23 0.01 -0.04 -0.31 -0.04 0.93 0.55 2bufB1 ILE 154 HD13 0.01 0.00 -0.12 -0.04 0.88 0.73 2bufB1 ASP 155 H -0.00 0.26 0.07 -0.55 8.40 8.19 2bufB1 ASP 155 HA -0.01 0.17 0.84 -0.75 4.63 4.88 2bufB1 ASP 155 HB2 -0.01 0.11 -0.04 -0.04 2.71 2.73 2bufB1 ASP 155 HB3 -0.01 0.00 0.15 -0.04 2.70 2.80 2bufB1 ILE 156 H -0.00 0.26 0.11 -0.55 8.25 8.06 2bufB1 ILE 156 HA 0.00 0.23 0.90 -0.75 4.18 4.56 2bufB1 ILE 156 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 2bufB1 ILE 156 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.44 2bufB1 ILE 156 HG13 0.02 0.03 -0.09 -0.04 1.21 1.12 2bufB1 ILE 156 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2bufB1 ILE 156 HD13 0.02 0.02 -0.09 -0.04 0.88 0.79 2bufB1 GLY 157 H -0.03 0.10 0.04 -0.55 8.43 7.99 2bufB1 GLY 157 HA2 -0.12 0.03 0.23 -0.51 4.01 3.64 2bufB1 GLY 157 HA3 -0.01 0.24 0.93 -0.51 4.01 4.66 2bufB1 HIS 158 H 0.12 0.79 0.31 -0.55 8.41 9.09 2bufB1 HIS 158 HA 0.14 0.15 0.56 -0.75 4.63 4.73 2bufB1 HIS 158 HB2 0.01 -0.05 0.17 -0.04 3.26 3.34 2bufB1 HIS 158 HB3 -0.04 0.12 0.20 -0.04 3.20 3.43 2bufB1 HIS 158 HD2 -0.01 0.10 -0.07 -0.04 6.97 6.94 2bufB1 HIS 158 HE1 -0.05 0.03 0.01 -0.04 7.75 7.70 2bufB1 VAL 159 H 0.10 0.44 -0.41 -0.55 8.24 7.82 2bufB1 VAL 159 HA 0.13 0.27 0.83 -0.75 4.13 4.60 2bufB1 VAL 159 HB 0.03 0.00 0.04 -0.04 2.12 2.15 2bufB1 VAL 159 HG13 0.04 0.05 0.04 -0.04 0.97 1.05 2bufB1 VAL 159 HG23 0.05 -0.03 -0.17 -0.04 0.95 0.76 2bufB1 GLY 160 H 0.05 0.30 0.05 -0.55 8.43 8.29 2bufB1 GLY 160 HA2 -0.30 -0.05 1.03 -0.51 4.01 4.18 2bufB1 GLY 160 HA3 -0.31 0.05 0.08 -0.51 4.01 3.32 2bufB1 GLU 161 H -0.23 0.75 0.02 -0.55 8.60 8.60 2bufB1 GLU 161 HA -0.05 0.02 0.69 -0.75 4.29 4.20 2bufB1 GLU 161 HB2 -0.04 0.02 0.00 -0.04 2.09 2.02 2bufB1 GLU 161 HB3 -0.08 -0.08 -0.34 -0.04 1.99 1.45 2bufB1 GLU 161 HG2 -0.09 0.01 -0.16 -0.04 2.34 2.06 2bufB1 GLU 161 HG3 -0.05 0.09 -0.37 -0.04 2.34 1.96 2bufB1 VAL 162 H -0.02 0.08 0.01 -0.55 8.24 7.76 2bufB1 VAL 162 HA -0.01 0.15 0.46 -0.75 4.13 3.97 2bufB1 VAL 162 HB -0.01 0.01 0.07 -0.04 2.12 2.15 2bufB1 VAL 162 HG13 -0.00 0.04 -0.12 -0.04 0.97 0.84 2bufB1 VAL 162 HG23 -0.00 -0.02 -0.07 -0.04 0.95 0.82 2bufB1 THR 163 H -0.01 0.52 0.33 -0.55 8.28 8.58 2bufB1 THR 163 HA -0.01 0.20 0.86 -0.75 4.39 4.69 2bufB1 THR 163 HB -0.01 0.01 0.07 -0.04 4.32 4.36 2bufB1 THR 163 HG23 -0.03 0.05 0.01 -0.04 1.22 1.21 2bufB1 GLY 164 H 0.00 0.31 0.24 -0.55 8.43 8.44 2bufB1 GLY 164 HA2 0.00 0.15 0.48 -0.51 4.01 4.13 2bufB1 GLY 164 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 2bufB1 VAL 165 H 0.01 0.25 0.14 -0.55 8.24 8.09 2bufB1 VAL 165 HA 0.01 0.38 0.88 -0.75 4.13 4.64 2bufB1 VAL 165 HB 0.00 -0.01 -0.00 -0.04 2.12 2.07 2bufB1 VAL 165 HG13 0.00 -0.00 -0.24 -0.04 0.97 0.69 2bufB1 VAL 165 HG23 0.00 -0.01 -0.30 -0.04 0.95 0.60 2bufB1 ASN 166 H 0.01 0.61 0.31 -0.55 8.53 8.91 2bufB1 ASN 166 HA 0.01 0.02 0.65 -0.75 4.76 4.68 2bufB1 ASN 166 HB2 0.01 0.27 0.12 -0.04 2.88 3.24 2bufB1 ASN 166 HB3 0.00 -0.01 0.25 -0.04 2.79 2.99 2bufB1 ASN 166 HD21 0.00 -0.06 0.03 -0.04 7.03 6.97 2bufB1 ASN 166 HD22 0.00 0.38 0.06 -0.04 7.74 8.14 2bufB1 VAL 167 H 0.01 0.28 0.32 -0.55 8.24 8.29 2bufB1 VAL 167 HA 0.01 0.15 0.63 -0.75 4.13 4.17 2bufB1 VAL 167 HB 0.01 0.10 0.00 -0.04 2.12 2.19 2bufB1 VAL 167 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 2bufB1 VAL 167 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 2bufB1 GLY 168 H 0.01 0.02 -0.00 -0.55 8.43 7.92 2bufB1 GLY 168 HA2 0.01 0.17 0.43 -0.51 4.01 4.11 2bufB1 GLY 168 HA3 0.01 0.06 0.29 -0.51 4.01 3.86 2bufB1 LEU 169 H 0.01 0.07 -0.23 -0.55 8.37 7.67 2bufB1 LEU 169 HA 0.01 0.07 0.36 -0.75 4.35 4.03 2bufB1 LEU 169 HB2 0.00 -0.00 0.05 -0.04 1.64 1.65 2bufB1 LEU 169 HB3 0.00 0.08 0.08 -0.04 1.64 1.76 2bufB1 LEU 169 HG -0.00 0.03 -0.24 -0.04 1.64 1.39 2bufB1 LEU 169 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 2bufB1 LEU 169 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2bufB1 LEU 170 H 0.01 0.30 -0.20 -0.55 8.37 7.94 2bufB1 LEU 170 HA 0.02 0.01 0.33 -0.75 4.35 3.95 2bufB1 LEU 170 HB2 0.01 -0.01 0.15 -0.04 1.64 1.75 2bufB1 LEU 170 HB3 0.02 0.06 -0.03 -0.04 1.64 1.65 2bufB1 LEU 170 HG 0.01 0.08 0.08 -0.04 1.64 1.77 2bufB1 LEU 170 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.81 2bufB1 LEU 170 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.80 2bufB1 ASN 171 H 0.02 0.77 -0.25 -0.55 8.53 8.51 2bufB1 ASN 171 HA 0.03 0.05 0.44 -0.75 4.76 4.52 2bufB1 ASN 171 HB2 0.02 0.11 0.20 -0.04 2.88 3.17 2bufB1 ASN 171 HB3 0.02 -0.06 0.00 -0.04 2.79 2.72 2bufB1 ASN 171 HD21 0.02 0.08 0.02 -0.04 7.03 7.11 2bufB1 ASN 171 HD22 0.02 -0.03 0.06 -0.04 7.74 7.74 2bufB1 MET 172 H 0.03 0.47 -0.22 -0.55 8.47 8.20 2bufB1 MET 172 HA 0.04 0.02 0.43 -0.75 4.52 4.25 2bufB1 MET 172 HB2 0.03 -0.02 0.11 -0.04 2.15 2.22 2bufB1 MET 172 HB3 0.03 0.10 0.23 -0.04 2.03 2.35 2bufB1 MET 172 HG2 0.07 0.03 -0.42 -0.04 2.63 2.26 2bufB1 MET 172 HG3 0.05 -0.03 -0.03 -0.04 2.56 2.51 2bufB1 MET 172 HE3 0.02 -0.01 -0.05 -0.04 2.10 2.02 2bufB1 LEU 173 H 0.05 0.59 -0.08 -0.55 8.37 8.40 2bufB1 LEU 173 HA 0.24 -0.00 0.38 -0.75 4.35 4.21 2bufB1 LEU 173 HB2 0.06 0.12 0.11 -0.04 1.64 1.89 2bufB1 LEU 173 HB3 0.12 -0.03 -0.09 -0.04 1.64 1.60 2bufB1 LEU 173 HG 0.00 0.05 -0.00 -0.04 1.64 1.65 2bufB1 LEU 173 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 2bufB1 LEU 173 HD23 -0.16 -0.02 -0.07 -0.04 0.89 0.61 2bufB1 VAL 174 H 0.07 0.56 -0.06 -0.55 8.24 8.26 2bufB1 VAL 174 HA 0.07 0.24 0.47 -0.75 4.13 4.15 2bufB1 VAL 174 HB 0.04 0.02 0.15 -0.04 2.12 2.29 2bufB1 VAL 174 HG13 0.02 0.00 -0.12 -0.04 0.97 0.83 2bufB1 VAL 174 HG23 0.04 0.08 0.05 -0.04 0.95 1.08 2bufB1 LYS 175 H 0.04 0.55 -0.11 -0.55 8.42 8.35 2bufB1 LYS 175 HA 0.01 0.04 0.44 -0.75 4.32 4.06 2bufB1 LYS 175 HB2 0.02 -0.06 0.14 -0.04 1.87 1.93 2bufB1 LYS 175 HB3 0.03 0.25 0.21 -0.04 1.79 2.24 2bufB1 LYS 175 HG2 0.03 0.03 -0.15 -0.04 1.46 1.32 2bufB1 LYS 175 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2bufB1 LYS 175 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2bufB1 LYS 175 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2bufB1 LYS 175 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2bufB1 LYS 175 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 2bufB1 GLY 176 H 0.08 0.28 -0.77 -0.55 8.43 7.48 2bufB1 GLY 176 HA2 -0.03 0.06 0.72 -0.51 4.01 4.25 2bufB1 GLY 176 HA3 0.09 -0.06 0.33 -0.51 4.01 3.85 2bufB1 ASP 177 H -0.06 0.54 -0.35 -0.55 8.40 7.99 2bufB1 ASP 177 HA -0.09 0.14 0.36 -0.75 4.63 4.29 2bufB1 ASP 177 HB2 -0.27 0.20 -0.10 -0.04 2.71 2.49 2bufB1 ASP 177 HB3 -0.19 -0.09 0.25 -0.04 2.70 2.63 2bufB1 PHE 178 H 0.05 0.46 0.01 -0.55 8.34 8.31 2bufB1 PHE 178 HA 0.00 0.22 0.80 -0.75 4.62 4.89 2bufB1 PHE 178 HB2 0.00 -0.04 -0.09 -0.04 3.15 2.98 2bufB1 PHE 178 HB3 0.00 -0.11 -0.10 -0.04 3.06 2.81 2bufB1 PHE 178 HD2 0.00 0.06 -0.08 -0.04 7.28 7.23 2bufB1 PHE 178 HE2 0.00 -0.06 -0.05 -0.04 7.38 7.24 2bufB1 PHE 178 HZ 0.00 -0.07 -0.03 -0.04 7.32 7.18 2bufB1 ILE 179 H 0.17 0.66 0.30 -0.55 8.25 8.83 2bufB1 ILE 179 HA 0.06 0.41 0.98 -0.75 4.18 4.87 2bufB1 ILE 179 HB 0.04 -0.18 0.00 -0.04 1.89 1.72 2bufB1 ILE 179 HG12 0.01 0.14 -0.04 -0.04 1.49 1.56 2bufB1 ILE 179 HG13 0.03 0.08 -0.26 -0.04 1.21 1.03 2bufB1 ILE 179 HG23 0.00 0.01 -0.20 -0.04 0.93 0.71 2bufB1 ILE 179 HD13 -0.01 -0.07 -0.07 -0.04 0.88 0.69 2bufB1 PRO 180 HA 0.03 0.07 0.58 -0.51 4.44 4.60 2bufB1 PRO 180 HB2 0.03 -0.04 0.10 -0.04 2.28 2.33 2bufB1 PRO 180 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 2bufB1 PRO 180 HG2 0.04 0.07 0.06 -0.04 2.03 2.16 2bufB1 PRO 180 HG3 0.05 -0.03 -0.04 -0.04 2.03 1.97 2bufB1 PRO 180 HD2 0.05 0.25 0.31 -0.04 3.68 4.25 2bufB1 PRO 180 HD3 0.10 0.50 -0.20 -0.04 3.65 4.00 2bufB1 VAL 181 H 0.03 0.66 0.42 -0.55 8.24 8.80 2bufB1 VAL 181 HA 0.07 0.16 0.87 -0.75 4.13 4.48 2bufB1 VAL 181 HB 0.06 -0.05 0.14 -0.04 2.12 2.22 2bufB1 VAL 181 HG13 0.20 -0.04 -0.13 -0.04 0.97 0.96 2bufB1 VAL 181 HG23 0.05 0.03 -0.17 -0.04 0.95 0.82 2bufB1 ILE 182 H 0.00 0.71 0.27 -0.55 8.25 8.68 2bufB1 ILE 182 HA -0.02 0.34 1.26 -0.75 4.18 5.01 2bufB1 ILE 182 HB -0.05 -0.02 0.12 -0.04 1.89 1.89 2bufB1 ILE 182 HG12 -0.01 -0.02 -0.23 -0.04 1.49 1.19 2bufB1 ILE 182 HG13 0.00 0.01 -0.42 -0.04 1.21 0.76 2bufB1 ILE 182 HG23 -0.05 -0.03 -0.31 -0.04 0.93 0.50 2bufB1 ILE 182 HD13 -0.00 0.00 -0.18 -0.04 0.88 0.66 2bufB1 ALA 183 H -0.05 0.62 0.45 -0.55 8.40 8.87 2bufB1 ALA 183 HA -0.55 0.16 0.66 -0.75 4.34 3.85 2bufB1 ALA 183 HB3 0.06 -0.02 0.01 -0.04 1.41 1.42 2bufB1 PRO 184 HA -0.03 0.19 0.54 -0.51 4.44 4.63 2bufB1 PRO 184 HB2 0.00 0.14 0.16 -0.04 2.28 2.54 2bufB1 PRO 184 HB3 -0.03 -0.00 -0.00 -0.04 2.02 1.95 2bufB1 PRO 184 HG2 0.01 -0.08 0.21 -0.04 2.03 2.13 2bufB1 PRO 184 HG3 -0.04 0.04 0.25 -0.04 2.03 2.24 2bufB1 PRO 184 HD2 -0.01 -0.02 0.16 -0.04 3.68 3.77 2bufB1 PRO 184 HD3 -0.25 0.43 0.42 -0.04 3.65 4.21 2bufB1 ILE 185 H -0.00 0.37 -0.14 -0.55 8.25 7.93 2bufB1 ILE 185 HA 0.04 0.30 1.11 -0.75 4.18 4.88 2bufB1 ILE 185 HB 0.01 -0.11 0.11 -0.04 1.89 1.87 2bufB1 ILE 185 HG12 0.02 0.04 -0.04 -0.04 1.49 1.47 2bufB1 ILE 185 HG13 0.02 -0.06 -0.48 -0.04 1.21 0.65 2bufB1 ILE 185 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2bufB1 ILE 185 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2bufB1 GLY 186 H 0.09 0.54 0.25 -0.55 8.43 8.76 2bufB1 GLY 186 HA2 0.04 0.16 0.97 -0.51 4.01 4.68 2bufB1 GLY 186 HA3 0.08 0.05 0.17 -0.51 4.01 3.80 2bufB1 VAL 187 H 0.06 0.61 0.22 -0.55 8.24 8.59 2bufB1 VAL 187 HA 0.05 0.37 0.95 -0.75 4.13 4.75 2bufB1 VAL 187 HB 0.03 0.08 -0.16 -0.04 2.12 2.03 2bufB1 VAL 187 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 2bufB1 VAL 187 HG23 0.02 -0.04 -0.19 -0.04 0.95 0.70 2bufB1 GLY 188 H 0.07 0.35 0.13 -0.55 8.43 8.43 2bufB1 GLY 188 HA2 0.14 0.17 0.74 -0.51 4.01 4.56 2bufB1 GLY 188 HA3 0.24 0.00 0.33 -0.51 4.01 4.07 2bufB1 SER 189 H 0.08 0.18 0.13 -0.55 8.46 8.30 2bufB1 SER 189 HA 0.03 0.15 0.39 -0.75 4.49 4.30 2bufB1 SER 189 HB2 0.03 0.07 0.03 -0.04 3.95 4.04 2bufB1 SER 189 HB3 0.03 0.05 0.11 -0.04 3.93 4.08 2bufB1 ASN 190 H 0.05 -0.03 -0.27 -0.55 8.53 7.73 2bufB1 ASN 190 HA 0.01 0.25 0.69 -0.75 4.76 4.96 2bufB1 ASN 190 HB2 0.03 -0.07 0.05 -0.04 2.88 2.85 2bufB1 ASN 190 HB3 0.00 -0.01 0.00 -0.04 2.79 2.75 2bufB1 ASN 190 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 2bufB1 ASN 190 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 2bufB1 GLY 191 H 0.02 0.49 -0.42 -0.55 8.43 7.97 2bufB1 GLY 191 HA2 -0.00 0.07 0.27 -0.51 4.01 3.84 2bufB1 GLY 191 HA3 -0.01 0.11 0.45 -0.51 4.01 4.05 2bufB1 GLU 192 H -0.03 -0.15 -0.32 -0.55 8.60 7.55 2bufB1 GLU 192 HA -0.11 0.15 0.54 -0.75 4.29 4.12 2bufB1 GLU 192 HB2 -0.38 0.14 -0.08 -0.04 2.09 1.73 2bufB1 GLU 192 HB3 -0.14 0.02 0.07 -0.04 1.99 1.91 2bufB1 GLU 192 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.29 2bufB1 GLU 192 HG3 -0.03 0.05 -0.15 -0.04 2.34 2.17 2bufB1 SER 193 H -0.22 0.08 0.15 -0.55 8.46 7.93 2bufB1 SER 193 HA -0.10 0.35 0.85 -0.75 4.49 4.83 2bufB1 SER 193 HB2 -0.16 -0.06 0.06 -0.04 3.95 3.75 2bufB1 SER 193 HB3 -0.08 -0.02 -0.01 -0.04 3.93 3.78 2bufB1 TYR 194 H 0.04 0.41 0.24 -0.55 8.29 8.43 2bufB1 TYR 194 HA 0.06 0.30 0.64 -0.75 4.56 4.80 2bufB1 TYR 194 HB2 0.02 0.01 -0.22 -0.04 3.06 2.83 2bufB1 TYR 194 HB3 0.03 -0.10 -0.26 -0.04 2.98 2.60 2bufB1 TYR 194 HD2 0.04 0.02 -0.51 -0.04 7.15 6.66 2bufB1 TYR 194 HE2 0.03 -0.06 -0.08 -0.04 6.85 6.69 2bufB1 ASN 195 H 0.17 0.72 0.33 -0.55 8.53 9.21 2bufB1 ASN 195 HA 0.06 0.11 0.78 -0.75 4.76 4.96 2bufB1 ASN 195 HB2 0.05 -0.03 0.06 -0.04 2.88 2.92 2bufB1 ASN 195 HB3 0.08 0.02 0.12 -0.04 2.79 2.98 2bufB1 ASN 195 HD21 0.04 -0.10 -0.08 -0.04 7.03 6.85 2bufB1 ASN 195 HD22 0.03 0.04 -0.09 -0.04 7.74 7.68 2bufB1 ILE 196 H 0.05 0.60 0.32 -0.55 8.25 8.67 2bufB1 ILE 196 HA 0.04 0.15 0.90 -0.75 4.18 4.51 2bufB1 ILE 196 HB 0.02 0.05 -0.12 -0.04 1.89 1.81 2bufB1 ILE 196 HG12 0.03 0.00 -0.44 -0.04 1.49 1.04 2bufB1 ILE 196 HG13 0.08 -0.03 -0.55 -0.04 1.21 0.66 2bufB1 ILE 196 HG23 0.01 0.06 -0.09 -0.04 0.93 0.86 2bufB1 ILE 196 HD13 0.03 -0.00 -0.34 -0.04 0.88 0.53 2bufB1 ASN 197 H 0.03 0.21 0.16 -0.55 8.53 8.38 2bufB1 ASN 197 HA 0.04 0.03 0.60 -0.75 4.76 4.68 2bufB1 ASN 197 HB2 0.04 0.15 0.21 -0.04 2.88 3.23 2bufB1 ASN 197 HB3 0.02 -0.09 0.20 -0.04 2.79 2.88 2bufB1 ASN 197 HD21 0.02 -0.09 0.14 -0.04 7.03 7.06 2bufB1 ASN 197 HD22 0.05 0.45 0.25 -0.04 7.74 8.45 2bufB1 ALA 198 H 0.02 0.12 0.25 -0.55 8.40 8.24 2bufB1 ALA 198 HA -0.01 0.12 0.28 -0.75 4.34 3.97 2bufB1 ALA 198 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2bufB1 ASP 199 H 0.00 -0.01 -0.41 -0.55 8.40 7.43 2bufB1 ASP 199 HA -0.00 0.12 0.35 -0.75 4.63 4.34 2bufB1 ASP 199 HB2 -0.00 -0.09 -0.03 -0.04 2.71 2.54 2bufB1 ASP 199 HB3 -0.01 0.16 -0.14 -0.04 2.70 2.68 2bufB1 LEU 200 H 0.00 0.08 -0.10 -0.55 8.37 7.81 2bufB1 LEU 200 HA -0.00 0.06 0.31 -0.75 4.35 3.97 2bufB1 LEU 200 HB2 0.00 0.06 0.09 -0.04 1.64 1.75 2bufB1 LEU 200 HB3 -0.00 0.03 0.03 -0.04 1.64 1.65 2bufB1 LEU 200 HG 0.00 -0.12 0.09 -0.04 1.64 1.57 2bufB1 LEU 200 HD13 0.00 -0.02 0.06 -0.04 0.93 0.94 2bufB1 LEU 200 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.84 2bufB1 VAL 201 H -0.00 0.27 -0.46 -0.55 8.24 7.50 2bufB1 VAL 201 HA -0.00 0.06 0.42 -0.75 4.13 3.85 2bufB1 VAL 201 HB -0.02 0.07 -0.02 -0.04 2.12 2.12 2bufB1 VAL 201 HG13 -0.02 0.02 -0.25 -0.04 0.97 0.68 2bufB1 VAL 201 HG23 -0.00 -0.02 -0.19 -0.04 0.95 0.70 2bufB1 ALA 202 H -0.01 0.55 -0.09 -0.55 8.40 8.30 2bufB1 ALA 202 HA 0.00 0.03 0.30 -0.75 4.34 3.92 2bufB1 ALA 202 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2bufB1 GLY 203 H 0.00 0.50 -0.19 -0.55 8.43 8.19 2bufB1 GLY 203 HA2 0.01 0.05 0.32 -0.51 4.01 3.88 2bufB1 GLY 203 HA3 0.00 0.00 0.26 -0.51 4.01 3.76 2bufB1 LYS 204 H 0.00 0.52 -0.09 -0.55 8.42 8.30 2bufB1 LYS 204 HA 0.00 0.03 0.31 -0.75 4.32 3.90 2bufB1 LYS 204 HB2 -0.00 0.04 0.12 -0.04 1.87 1.99 2bufB1 LYS 204 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 2bufB1 LYS 204 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 2bufB1 LYS 204 HG3 -0.00 -0.07 -0.00 -0.04 1.46 1.34 2bufB1 LYS 204 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.60 2bufB1 LYS 204 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 2bufB1 LYS 204 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.85 2bufB1 LYS 204 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 2bufB1 VAL 205 H 0.00 0.54 -0.38 -0.55 8.24 7.85 2bufB1 VAL 205 HA 0.00 0.02 0.44 -0.75 4.13 3.85 2bufB1 VAL 205 HB 0.00 0.09 0.02 -0.04 2.12 2.19 2bufB1 VAL 205 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.68 2bufB1 VAL 205 HG23 -0.00 -0.03 -0.11 -0.04 0.95 0.78 2bufB1 ALA 206 H 0.01 0.49 -0.18 -0.55 8.40 8.18 2bufB1 ALA 206 HA 0.01 0.01 0.35 -0.75 4.34 3.95 2bufB1 ALA 206 HB3 0.01 0.02 0.06 -0.04 1.41 1.45 2bufB1 GLU 207 H 0.01 0.47 -0.05 -0.55 8.60 8.48 2bufB1 GLU 207 HA 0.01 0.14 0.25 -0.75 4.29 3.94 2bufB1 GLU 207 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 2bufB1 GLU 207 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 2bufB1 GLU 207 HG2 0.01 0.08 -0.00 -0.04 2.34 2.38 2bufB1 GLU 207 HG3 0.01 0.10 -0.02 -0.04 2.34 2.39 2bufB1 ALA 208 H 0.01 0.42 -0.21 -0.55 8.40 8.07 2bufB1 ALA 208 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 2bufB1 ALA 208 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 2bufB1 LEU 209 H 0.01 0.44 -0.42 -0.55 8.37 7.86 2bufB1 LEU 209 HA 0.01 0.00 0.52 -0.75 4.35 4.13 2bufB1 LEU 209 HB2 0.01 0.09 0.07 -0.04 1.64 1.77 2bufB1 LEU 209 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 2bufB1 LEU 209 HG 0.01 -0.00 -0.02 -0.04 1.64 1.58 2bufB1 LEU 209 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2bufB1 LEU 209 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 2bufB1 LYS 210 H 0.01 0.52 -0.28 -0.55 8.42 8.11 2bufB1 LYS 210 HA 0.02 0.05 0.32 -0.75 4.32 3.96 2bufB1 LYS 210 HB2 0.02 -0.01 -0.10 -0.04 1.87 1.73 2bufB1 LYS 210 HB3 0.02 -0.05 0.24 -0.04 1.79 1.96 2bufB1 LYS 210 HG2 0.01 -0.00 0.16 -0.04 1.46 1.59 2bufB1 LYS 210 HG3 0.01 0.28 0.05 -0.04 1.46 1.77 2bufB1 LYS 210 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2bufB1 LYS 210 HD3 0.01 -0.09 0.05 -0.04 1.68 1.61 2bufB1 LYS 210 HE2 0.01 0.10 0.05 -0.04 2.99 3.10 2bufB1 LYS 210 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2bufB1 ALA 211 H 0.01 0.10 -0.16 -0.55 8.40 7.81 2bufB1 ALA 211 HA 0.02 0.08 0.60 -0.75 4.34 4.29 2bufB1 ALA 211 HB3 -0.00 0.03 -0.11 -0.04 1.41 1.29 2bufB1 GLU 212 H 0.02 0.51 0.35 -0.55 8.60 8.94 2bufB1 GLU 212 HA 0.08 0.06 0.59 -0.75 4.29 4.27 2bufB1 GLU 212 HB2 0.14 -0.02 0.23 -0.04 2.09 2.40 2bufB1 GLU 212 HB3 0.04 -0.04 0.19 -0.04 1.99 2.13 2bufB1 GLU 212 HG2 0.64 0.21 0.15 -0.04 2.34 3.29 2bufB1 GLU 212 HG3 0.53 -0.09 -0.04 -0.04 2.34 2.70 2bufB1 LYS 213 H -0.09 0.25 0.16 -0.55 8.42 8.18 2bufB1 LYS 213 HA 0.01 0.24 0.71 -0.75 4.32 4.53 2bufB1 LYS 213 HB2 0.02 -0.07 -0.09 -0.04 1.87 1.69 2bufB1 LYS 213 HB3 -0.03 0.05 -0.30 -0.04 1.79 1.48 2bufB1 LYS 213 HG2 -0.30 -0.03 -0.15 -0.04 1.46 0.94 2bufB1 LYS 213 HG3 -0.06 -0.09 -0.47 -0.04 1.46 0.80 2bufB1 LYS 213 HD2 -0.21 0.10 -0.15 -0.04 1.69 1.39 2bufB1 LYS 213 HD3 -0.14 -0.01 -0.19 -0.04 1.68 1.30 2bufB1 LYS 213 HE2 0.06 -0.11 -0.20 -0.04 2.99 2.70 2bufB1 LYS 213 HE3 0.08 -0.01 -0.15 -0.04 2.99 2.87 2bufB1 LEU 214 H 0.01 0.63 0.17 -0.55 8.37 8.64 2bufB1 LEU 214 HA -0.00 0.23 0.96 -0.75 4.35 4.78 2bufB1 LEU 214 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 2bufB1 LEU 214 HB3 0.02 0.10 0.22 -0.04 1.64 1.94 2bufB1 LEU 214 HG 0.02 -0.13 -0.45 -0.04 1.64 1.04 2bufB1 LEU 214 HD13 0.02 0.07 -0.18 -0.04 0.93 0.79 2bufB1 LEU 214 HD23 0.01 -0.02 -0.15 -0.04 0.89 0.69 2bufB1 MET 215 H 0.02 0.48 0.19 -0.55 8.47 8.62 2bufB1 MET 215 HA 0.05 0.12 0.83 -0.75 4.52 4.77 2bufB1 MET 215 HB2 0.05 -0.07 0.12 -0.04 2.15 2.21 2bufB1 MET 215 HB3 0.05 -0.01 -0.09 -0.04 2.03 1.94 2bufB1 MET 215 HG2 0.07 0.04 -0.14 -0.04 2.63 2.56 2bufB1 MET 215 HG3 -0.01 0.05 -0.19 -0.04 2.56 2.37 2bufB1 MET 215 HE3 -0.02 0.00 -0.17 -0.04 2.10 1.87 2bufB1 LEU 216 H -0.00 0.67 0.17 -0.55 8.37 8.66 2bufB1 LEU 216 HA 0.01 0.11 0.90 -0.75 4.35 4.62 2bufB1 LEU 216 HB2 -0.03 -0.05 0.09 -0.04 1.64 1.60 2bufB1 LEU 216 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.48 2bufB1 LEU 216 HG 0.01 0.09 -0.31 -0.04 1.64 1.38 2bufB1 LEU 216 HD13 -0.00 -0.04 -0.08 -0.04 0.93 0.77 2bufB1 LEU 216 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 2bufB1 LEU 217 H 0.00 0.91 0.27 -0.55 8.37 9.00 2bufB1 LEU 217 HA -0.06 0.17 0.76 -0.75 4.35 4.47 2bufB1 LEU 217 HB2 -0.09 -0.06 0.27 -0.04 1.64 1.73 2bufB1 LEU 217 HB3 -0.09 -0.13 0.04 -0.04 1.64 1.43 2bufB1 LEU 217 HG 0.15 0.14 -0.07 -0.04 1.64 1.81 2bufB1 LEU 217 HD13 0.26 -0.03 -0.04 -0.04 0.93 1.07 2bufB1 LEU 217 HD23 0.05 0.00 -0.23 -0.04 0.89 0.67 2bufB1 THR 218 H -0.09 0.90 0.47 -0.55 8.28 9.01 2bufB1 THR 218 HA -0.12 0.24 0.98 -0.75 4.39 4.74 2bufB1 THR 218 HB -0.08 0.11 -0.27 -0.04 4.32 4.04 2bufB1 THR 218 HG23 -0.08 -0.07 -0.10 -0.04 1.22 0.93 2bufB1 ASN 219 H -0.09 0.16 0.10 -0.55 8.53 8.15 2bufB1 ASN 219 HA -0.09 0.16 0.46 -0.75 4.76 4.54 2bufB1 ASN 219 HB2 -0.09 -0.10 0.09 -0.04 2.88 2.74 2bufB1 ASN 219 HB3 -0.07 0.07 -0.04 -0.04 2.79 2.71 2bufB1 ASN 219 HD21 -0.06 0.04 0.05 -0.04 7.03 7.01 2bufB1 ASN 219 HD22 -0.07 -0.01 0.02 -0.04 7.74 7.64 2bufB1 ILE 220 H -0.07 0.18 -0.25 -0.55 8.25 7.56 2bufB1 ILE 220 HA -0.05 0.16 0.76 -0.75 4.18 4.30 2bufB1 ILE 220 HB -0.06 0.15 -0.45 -0.04 1.89 1.50 2bufB1 ILE 220 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 2bufB1 ILE 220 HG13 -0.04 -0.03 0.08 -0.04 1.21 1.19 2bufB1 ILE 220 HG23 -0.08 -0.05 -0.15 -0.04 0.93 0.61 2bufB1 ILE 220 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.76 2bufB1 ALA 221 H -0.04 0.20 0.11 -0.55 8.40 8.13 2bufB1 ALA 221 HA -0.04 0.01 0.38 -0.75 4.34 3.94 2bufB1 ALA 221 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2bufB1 GLY 222 H -0.04 0.28 -0.30 -0.55 8.43 7.82 2bufB1 GLY 222 HA2 -0.06 0.10 0.15 -0.51 4.01 3.68 2bufB1 GLY 222 HA3 -0.04 0.02 0.42 -0.51 4.01 3.90 2bufB1 LEU 223 H -0.03 0.17 0.13 -0.55 8.37 8.10 2bufB1 LEU 223 HA -0.06 0.05 0.61 -0.75 4.35 4.20 2bufB1 LEU 223 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.60 2bufB1 LEU 223 HB3 -0.02 0.05 0.20 -0.04 1.64 1.83 2bufB1 LEU 223 HG -0.02 0.06 -0.25 -0.04 1.64 1.38 2bufB1 LEU 223 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2bufB1 LEU 223 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2bufB1 MET 224 H -0.05 0.12 0.12 -0.55 8.47 8.11 2bufB1 MET 224 HA -0.01 0.34 0.86 -0.75 4.52 4.96 2bufB1 MET 224 HB2 -0.02 -0.01 -0.06 -0.04 2.15 2.02 2bufB1 MET 224 HB3 -0.00 -0.05 -0.16 -0.04 2.03 1.78 2bufB1 MET 224 HG2 -0.01 0.04 -0.67 -0.04 2.63 1.94 2bufB1 MET 224 HG3 -0.03 -0.07 -0.48 -0.04 2.56 1.94 2bufB1 MET 224 HE3 -0.02 -0.03 -0.03 -0.04 2.10 1.98 2bufB1 ASP 225 H 0.00 0.23 0.13 -0.55 8.40 8.22 2bufB1 ASP 225 HA 0.01 0.16 0.60 -0.75 4.63 4.65 2bufB1 ASP 225 HB2 0.01 0.01 0.14 -0.04 2.71 2.83 2bufB1 ASP 225 HB3 0.01 0.12 0.06 -0.04 2.70 2.85 2bufB1 LYS 226 H 0.02 0.20 0.11 -0.55 8.42 8.20 2bufB1 LYS 226 HA 0.05 0.15 0.36 -0.75 4.32 4.12 2bufB1 LYS 226 HB2 0.02 -0.01 0.05 -0.04 1.87 1.88 2bufB1 LYS 226 HB3 0.02 0.04 0.10 -0.04 1.79 1.92 2bufB1 LYS 226 HG2 0.05 0.10 -0.03 -0.04 1.46 1.53 2bufB1 LYS 226 HG3 0.05 -0.06 0.00 -0.04 1.46 1.41 2bufB1 LYS 226 HD2 0.03 0.01 -0.13 -0.04 1.69 1.56 2bufB1 LYS 226 HD3 0.02 -0.07 0.01 -0.04 1.68 1.60 2bufB1 LYS 226 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2bufB1 LYS 226 HE3 0.01 0.05 -0.05 -0.04 2.99 2.96 2bufB1 GLN 227 H 0.01 -0.06 -0.63 -0.55 8.47 7.25 2bufB1 GLN 227 HA 0.01 0.21 0.57 -0.75 4.36 4.39 2bufB1 GLN 227 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.03 2bufB1 GLN 227 HB3 0.01 0.07 0.10 -0.04 2.02 2.15 2bufB1 GLN 227 HG2 0.01 -0.17 -0.01 -0.04 2.40 2.19 2bufB1 GLN 227 HG3 0.01 0.06 -0.01 -0.04 2.39 2.40 2bufB1 GLN 227 HE21 0.01 0.08 -0.08 -0.04 6.97 6.94 2bufB1 GLN 227 HE22 0.01 -0.12 -0.07 -0.04 7.69 7.47 2bufB1 GLY 228 H 0.01 0.41 -0.30 -0.55 8.43 8.00 2bufB1 GLY 228 HA2 0.00 0.02 0.25 -0.51 4.01 3.77 2bufB1 GLY 228 HA3 0.00 0.19 0.63 -0.51 4.01 4.33 2bufB1 GLN 229 H 0.00 0.02 -0.28 -0.55 8.47 7.67 2bufB1 GLN 229 HA 0.00 0.11 0.58 -0.75 4.36 4.30 2bufB1 GLN 229 HB2 0.00 -0.06 0.01 -0.04 2.15 2.06 2bufB1 GLN 229 HB3 0.01 0.05 -0.10 -0.04 2.02 1.93 2bufB1 GLN 229 HG2 0.00 0.00 -0.03 -0.04 2.40 2.33 2bufB1 GLN 229 HG3 0.01 0.08 -0.03 -0.04 2.39 2.40 2bufB1 GLN 229 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2bufB1 GLN 229 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 2bufB1 VAL 230 H 0.00 0.12 0.12 -0.55 8.24 7.94 2bufB1 VAL 230 HA -0.00 0.15 0.23 -0.75 4.13 3.75 2bufB1 VAL 230 HB 0.01 0.01 0.06 -0.04 2.12 2.16 2bufB1 VAL 230 HG13 0.01 -0.03 -0.40 -0.04 0.97 0.51 2bufB1 VAL 230 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.66 2bufB1 LEU 231 H 0.00 0.61 0.24 -0.55 8.37 8.68 2bufB1 LEU 231 HA 0.01 0.16 0.95 -0.75 4.35 4.71 2bufB1 LEU 231 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 2bufB1 LEU 231 HB3 0.01 0.04 -0.03 -0.04 1.64 1.61 2bufB1 LEU 231 HG 0.00 0.15 -0.17 -0.04 1.64 1.59 2bufB1 LEU 231 HD13 0.00 -0.03 -0.20 -0.04 0.93 0.65 2bufB1 LEU 231 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 2bufB1 THR 232 H 0.02 0.18 0.11 -0.55 8.28 8.04 2bufB1 THR 232 HA 0.04 0.01 0.79 -0.75 4.39 4.48 2bufB1 THR 232 HB 0.02 0.04 0.04 -0.04 4.32 4.38 2bufB1 THR 232 HG23 0.04 -0.12 0.24 -0.04 1.22 1.35 2bufB1 GLY 233 H 0.03 0.43 0.35 -0.55 8.43 8.70 2bufB1 GLY 233 HA2 0.02 0.10 0.47 -0.51 4.01 4.08 2bufB1 GLY 233 HA3 0.01 -0.01 0.34 -0.51 4.01 3.85 2bufB1 LEU 234 H 0.02 0.06 -0.25 -0.55 8.37 7.64 2bufB1 LEU 234 HA 0.01 0.04 0.38 -0.75 4.35 4.03 2bufB1 LEU 234 HB2 0.01 -0.03 -0.08 -0.04 1.64 1.50 2bufB1 LEU 234 HB3 0.01 -0.10 0.02 -0.04 1.64 1.52 2bufB1 LEU 234 HG 0.01 0.12 -0.17 -0.04 1.64 1.56 2bufB1 LEU 234 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.80 2bufB1 LEU 234 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 2bufB1 SER 235 H 0.01 0.07 0.25 -0.55 8.46 8.24 2bufB1 SER 235 HA 0.01 0.30 0.82 -0.75 4.49 4.86 2bufB1 SER 235 HB2 0.01 0.21 0.08 -0.04 3.95 4.21 2bufB1 SER 235 HB3 0.01 -0.07 0.12 -0.04 3.93 3.95 2bufB1 THR 236 H 0.01 0.29 0.12 -0.55 8.28 8.14 2bufB1 THR 236 HA 0.01 0.03 0.29 -0.75 4.39 3.96 2bufB1 THR 236 HB 0.00 0.04 -0.05 -0.04 4.32 4.27 2bufB1 THR 236 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2bufB1 GLU 237 H 0.01 0.13 -0.21 -0.55 8.60 7.98 2bufB1 GLU 237 HA 0.00 0.07 0.38 -0.75 4.29 4.00 2bufB1 GLU 237 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2bufB1 GLU 237 HB3 0.01 0.01 0.04 -0.04 1.99 2.00 2bufB1 GLU 237 HG2 0.00 -0.02 -0.13 -0.04 2.34 2.16 2bufB1 GLU 237 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 2bufB1 GLN 238 H 0.01 0.27 -0.09 -0.55 8.47 8.11 2bufB1 GLN 238 HA 0.01 0.08 0.45 -0.75 4.36 4.14 2bufB1 GLN 238 HB2 0.01 0.01 0.06 -0.04 2.15 2.18 2bufB1 GLN 238 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 2bufB1 GLN 238 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 2bufB1 GLN 238 HG3 0.01 -0.27 0.23 -0.04 2.39 2.31 2bufB1 GLN 238 HE21 0.01 0.06 -0.00 -0.04 6.97 6.99 2bufB1 GLN 238 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63 2bufB1 VAL 239 H 0.01 0.35 -0.14 -0.55 8.24 7.91 2bufB1 VAL 239 HA 0.00 0.03 0.35 -0.75 4.13 3.77 2bufB1 VAL 239 HB 0.00 0.15 0.07 -0.04 2.12 2.30 2bufB1 VAL 239 HG13 0.00 -0.01 -0.20 -0.04 0.97 0.72 2bufB1 VAL 239 HG23 0.00 0.01 -0.11 -0.04 0.95 0.81 2bufB1 ASN 240 H 0.01 0.51 -0.09 -0.55 8.53 8.41 2bufB1 ASN 240 HA 0.01 0.00 0.41 -0.75 4.76 4.43 2bufB1 ASN 240 HB2 0.01 0.11 0.11 -0.04 2.88 3.07 2bufB1 ASN 240 HB3 0.01 -0.00 0.01 -0.04 2.79 2.76 2bufB1 ASN 240 HD21 0.00 0.01 -0.02 -0.04 7.03 6.99 2bufB1 ASN 240 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 2bufB1 GLU 241 H 0.01 0.45 -0.18 -0.55 8.60 8.33 2bufB1 GLU 241 HA 0.01 0.03 0.40 -0.75 4.29 3.97 2bufB1 GLU 241 HB2 0.01 0.16 0.17 -0.04 2.09 2.38 2bufB1 GLU 241 HB3 0.01 -0.04 0.04 -0.04 1.99 1.95 2bufB1 GLU 241 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 2bufB1 GLU 241 HG3 0.01 0.40 0.16 -0.04 2.34 2.86 2bufB1 LEU 242 H 0.01 0.44 -0.32 -0.55 8.37 7.96 2bufB1 LEU 242 HA 0.02 0.03 0.53 -0.75 4.35 4.17 2bufB1 LEU 242 HB2 0.01 0.19 0.19 -0.04 1.64 1.99 2bufB1 LEU 242 HB3 0.01 -0.14 0.02 -0.04 1.64 1.49 2bufB1 LEU 242 HG 0.01 0.14 0.04 -0.04 1.64 1.79 2bufB1 LEU 242 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2bufB1 LEU 242 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 2bufB1 ILE 243 H 0.01 0.52 0.00 -0.55 8.25 8.23 2bufB1 ILE 243 HA 0.03 0.05 0.61 -0.75 4.18 4.11 2bufB1 ILE 243 HB 0.01 0.07 0.18 -0.04 1.89 2.11 2bufB1 ILE 243 HG12 0.01 -0.09 0.02 -0.04 1.49 1.39 2bufB1 ILE 243 HG13 0.01 0.35 -0.02 -0.04 1.21 1.51 2bufB1 ILE 243 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 2bufB1 ILE 243 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2bufB1 ALA 244 H 0.01 0.66 -0.00 -0.55 8.40 8.53 2bufB1 ALA 244 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2bufB1 ALA 244 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2bufB1 ASP 245 H 0.02 0.20 -0.45 -0.55 8.40 7.62 2bufB1 ASP 245 HA 0.01 0.06 0.43 -0.75 4.63 4.38 2bufB1 ASP 245 HB2 0.01 0.15 0.17 -0.04 2.71 3.01 2bufB1 ASP 245 HB3 0.02 0.01 0.20 -0.04 2.70 2.88 2bufB1 GLY 246 H 0.03 0.41 -0.48 -0.55 8.43 7.85 2bufB1 GLY 246 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 2bufB1 GLY 246 HA3 0.01 0.11 0.69 -0.51 4.01 4.31 2bufB1 THR 247 H 0.05 0.28 -0.07 -0.55 8.28 7.99 2bufB1 THR 247 HA 0.10 0.02 0.39 -0.75 4.39 4.15 2bufB1 THR 247 HB 0.03 0.08 0.18 -0.04 4.32 4.57 2bufB1 THR 247 HG23 0.03 -0.05 -0.05 -0.04 1.22 1.11 2bufB1 ILE 248 H 0.04 0.24 -0.11 -0.55 8.25 7.87 2bufB1 ILE 248 HA -0.08 0.08 0.67 -0.75 4.18 4.10 2bufB1 ILE 248 HB 0.00 -0.02 0.03 -0.04 1.89 1.86 2bufB1 ILE 248 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 2bufB1 ILE 248 HG13 -0.01 -0.00 -0.18 -0.04 1.21 0.98 2bufB1 ILE 248 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.56 2bufB1 ILE 248 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 2bufB1 TYR 249 H -0.39 0.20 0.12 -0.55 8.29 7.67 2bufB1 TYR 249 HA -0.01 0.17 0.64 -0.75 4.56 4.62 2bufB1 TYR 249 HB2 -0.01 -0.14 0.10 -0.04 3.06 2.97 2bufB1 TYR 249 HB3 -0.01 0.22 -0.34 -0.04 2.98 2.81 2bufB1 TYR 249 HD2 -0.02 0.11 -0.23 -0.04 7.15 6.96 2bufB1 TYR 249 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2bufB1 GLY 250 H 0.21 0.16 0.13 -0.55 8.43 8.38 2bufB1 GLY 250 HA2 0.08 -0.06 0.32 -0.51 4.01 3.84 2bufB1 GLY 250 HA3 0.08 0.09 0.39 -0.51 4.01 4.05 2bufB1 GLY 251 H -0.08 0.16 0.17 -0.55 8.43 8.14 2bufB1 GLY 251 HA2 -0.03 0.10 0.36 -0.51 4.01 3.93 2bufB1 GLY 251 HA3 -0.08 0.01 0.37 -0.51 4.01 3.81 2bufB1 MET 252 H -0.15 0.45 -0.54 -0.55 8.47 7.69 2bufB1 MET 252 HA -0.09 0.05 0.52 -0.75 4.52 4.24 2bufB1 MET 252 HB2 -0.23 -0.01 0.07 -0.04 2.15 1.94 2bufB1 MET 252 HB3 -0.20 0.09 -0.00 -0.04 2.03 1.88 2bufB1 MET 252 HG2 -0.14 0.06 0.02 -0.04 2.63 2.54 2bufB1 MET 252 HG3 -0.08 -0.06 0.05 -0.04 2.56 2.43 2bufB1 MET 252 HE3 -0.06 -0.01 0.00 -0.04 2.10 1.99 2bufB1 LEU 253 H -0.05 0.49 -0.30 -0.55 8.37 7.97 2bufB1 LEU 253 HA -0.02 0.05 0.34 -0.75 4.35 3.97 2bufB1 LEU 253 HB2 0.00 0.24 0.02 -0.04 1.64 1.86 2bufB1 LEU 253 HB3 0.01 0.03 -0.07 -0.04 1.64 1.56 2bufB1 LEU 253 HG 0.02 0.01 -0.04 -0.04 1.64 1.58 2bufB1 LEU 253 HD13 0.01 0.00 -0.30 -0.04 0.93 0.61 2bufB1 LEU 253 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2bufB1 PRO 254 HA -0.00 0.10 0.34 -0.51 4.44 4.37 2bufB1 PRO 254 HB2 -0.00 -0.02 -0.04 -0.04 2.28 2.17 2bufB1 PRO 254 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 2bufB1 PRO 254 HG2 0.01 0.09 0.12 -0.04 2.03 2.21 2bufB1 PRO 254 HG3 0.01 0.12 0.05 -0.04 2.03 2.18 2bufB1 PRO 254 HD2 -0.02 0.10 -0.21 -0.04 3.68 3.51 2bufB1 PRO 254 HD3 -0.00 0.25 0.07 -0.04 3.65 3.93 2bufB1 LYS 255 H -0.03 0.13 -0.89 -0.55 8.42 7.08 2bufB1 LYS 255 HA -0.02 0.03 0.42 -0.75 4.32 4.00 2bufB1 LYS 255 HB2 -0.05 0.03 0.13 -0.04 1.87 1.94 2bufB1 LYS 255 HB3 -0.04 0.04 -0.01 -0.04 1.79 1.74 2bufB1 LYS 255 HG2 -0.03 0.03 -0.05 -0.04 1.46 1.37 2bufB1 LYS 255 HG3 -0.03 -0.06 -0.04 -0.04 1.46 1.28 2bufB1 LYS 255 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.53 2bufB1 LYS 255 HD3 -0.06 0.02 -0.11 -0.04 1.68 1.49 2bufB1 LYS 255 HE2 -0.06 0.12 -0.07 -0.04 2.99 2.94 2bufB1 LYS 255 HE3 -0.07 -0.12 -0.09 -0.04 2.99 2.66 2bufB1 ILE 256 H -0.02 0.46 0.04 -0.55 8.25 8.18 2bufB1 ILE 256 HA -0.01 0.08 0.42 -0.75 4.18 3.92 2bufB1 ILE 256 HB -0.00 0.01 -0.12 -0.04 1.89 1.73 2bufB1 ILE 256 HG12 -0.03 0.02 0.14 -0.04 1.49 1.59 2bufB1 ILE 256 HG13 -0.02 0.10 0.19 -0.04 1.21 1.44 2bufB1 ILE 256 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2bufB1 ILE 256 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.78 2bufB1 ARG 257 H -0.01 0.41 -0.20 -0.55 8.46 8.11 2bufB1 ARG 257 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 2bufB1 ARG 257 HB2 -0.00 0.25 0.07 -0.04 1.90 2.17 2bufB1 ARG 257 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.77 2bufB1 ARG 257 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.58 2bufB1 ARG 257 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2bufB1 ARG 257 HD2 0.00 -0.01 -0.14 -0.04 3.22 3.03 2bufB1 ARG 257 HD3 0.00 0.01 -0.06 -0.04 3.22 3.13 2bufB1 CYS 258 H -0.00 0.31 -0.63 -0.55 8.50 7.63 2bufB1 CYS 258 HA 0.00 0.01 0.37 -0.75 4.58 4.21 2bufB1 CYS 258 HB2 0.00 0.08 0.10 -0.04 2.97 3.12 2bufB1 CYS 258 HB3 0.00 -0.02 -0.12 -0.04 2.97 2.79 2bufB1 ALA 259 H 0.00 0.35 0.01 -0.55 8.40 8.21 2bufB1 ALA 259 HA 0.02 0.04 0.41 -0.75 4.34 4.05 2bufB1 ALA 259 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2bufB1 LEU 260 H 0.01 0.58 -0.12 -0.55 8.37 8.29 2bufB1 LEU 260 HA 0.01 0.08 0.37 -0.75 4.35 4.06 2bufB1 LEU 260 HB2 0.01 0.05 -0.01 -0.04 1.64 1.64 2bufB1 LEU 260 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2bufB1 LEU 260 HG 0.00 0.08 -0.16 -0.04 1.64 1.53 2bufB1 LEU 260 HD13 0.00 -0.04 -0.11 -0.04 0.93 0.75 2bufB1 LEU 260 HD23 0.01 -0.02 -0.17 -0.04 0.89 0.67 2bufB1 GLU 261 H 0.01 0.31 -0.31 -0.55 8.60 8.06 2bufB1 GLU 261 HA 0.01 0.03 0.40 -0.75 4.29 3.97 2bufB1 GLU 261 HB2 0.00 0.14 0.16 -0.04 2.09 2.36 2bufB1 GLU 261 HB3 0.00 -0.03 -0.03 -0.04 1.99 1.89 2bufB1 GLU 261 HG2 0.00 -0.07 -0.04 -0.04 2.34 2.19 2bufB1 GLU 261 HG3 0.00 0.10 0.10 -0.04 2.34 2.50 2bufB1 ALA 262 H 0.01 0.99 0.10 -0.55 8.40 8.95 2bufB1 ALA 262 HA 0.01 0.02 0.32 -0.75 4.34 3.93 2bufB1 ALA 262 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 2bufB1 VAL 263 H 0.01 0.37 -0.46 -0.55 8.24 7.61 2bufB1 VAL 263 HA 0.02 0.32 0.57 -0.75 4.13 4.29 2bufB1 VAL 263 HB 0.02 0.02 0.10 -0.04 2.12 2.22 2bufB1 VAL 263 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 2bufB1 VAL 263 HG23 0.02 0.08 -0.02 -0.04 0.95 0.99 2bufB1 GLN 264 H 0.01 0.53 0.00 -0.55 8.47 8.47 2bufB1 GLN 264 HA 0.01 0.07 0.51 -0.75 4.36 4.19 2bufB1 GLN 264 HB2 0.01 -0.06 0.16 -0.04 2.15 2.22 2bufB1 GLN 264 HB3 0.01 -0.06 0.11 -0.04 2.02 2.04 2bufB1 GLN 264 HG2 0.01 0.27 0.21 -0.04 2.40 2.84 2bufB1 GLN 264 HG3 0.01 -0.00 -0.08 -0.04 2.39 2.27 2bufB1 GLN 264 HE21 0.00 -0.09 -0.03 -0.04 6.97 6.81 2bufB1 GLN 264 HE22 0.00 0.04 -0.03 -0.04 7.69 7.67 2bufB1 GLY 265 H 0.01 0.12 -1.04 -0.55 8.43 6.97 2bufB1 GLY 265 HA2 0.01 0.09 0.77 -0.51 4.01 4.37 2bufB1 GLY 265 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2bufB1 GLY 266 H 0.01 0.35 -0.16 -0.55 8.43 8.09 2bufB1 GLY 266 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 2bufB1 GLY 266 HA3 0.01 0.22 0.98 -0.51 4.01 4.71 2bufB1 VAL 267 H 0.02 0.23 0.22 -0.55 8.24 8.16 2bufB1 VAL 267 HA 0.03 0.43 1.21 -0.75 4.13 5.04 2bufB1 VAL 267 HB 0.02 -0.09 -0.19 -0.04 2.12 1.81 2bufB1 VAL 267 HG13 0.02 -0.00 -0.30 -0.04 0.97 0.65 2bufB1 VAL 267 HG23 0.01 -0.02 -0.34 -0.04 0.95 0.56 2bufB1 THR 268 H 0.04 0.34 0.22 -0.55 8.28 8.33 2bufB1 THR 268 HA 0.04 -0.11 0.43 -0.75 4.39 3.99 2bufB1 THR 268 HB 0.09 0.25 0.27 -0.04 4.32 4.88 2bufB1 THR 268 HG23 0.06 -0.04 0.04 -0.04 1.22 1.24 2bufB1 SER 269 H 0.05 0.36 -0.03 -0.55 8.46 8.29 2bufB1 SER 269 HA 0.04 0.26 0.93 -0.75 4.49 4.96 2bufB1 SER 269 HB2 0.04 -0.14 -0.01 -0.04 3.95 3.80 2bufB1 SER 269 HB3 0.05 0.04 -0.16 -0.04 3.93 3.81 2bufB1 ALA 270 H 0.05 0.26 0.17 -0.55 8.40 8.33 2bufB1 ALA 270 HA 0.05 0.29 0.79 -0.75 4.34 4.72 2bufB1 ALA 270 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 2bufB1 HIS 271 H 0.12 0.49 0.23 -0.55 8.41 8.71 2bufB1 HIS 271 HA 0.01 0.23 1.16 -0.75 4.63 5.29 2bufB1 HIS 271 HB2 0.03 -0.02 -0.10 -0.04 3.26 3.14 2bufB1 HIS 271 HB3 0.02 -0.05 0.09 -0.04 3.20 3.21 2bufB1 HIS 271 HD2 0.02 -0.01 -0.61 -0.04 6.97 6.33 2bufB1 HIS 271 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2bufB1 ILE 272 H 0.02 0.61 0.35 -0.55 8.25 8.67 2bufB1 ILE 272 HA -0.09 0.21 0.80 -0.75 4.18 4.34 2bufB1 ILE 272 HB -0.04 -0.06 0.25 -0.04 1.89 2.00 2bufB1 ILE 272 HG12 -0.03 -0.05 -0.05 -0.04 1.49 1.32 2bufB1 ILE 272 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.11 2bufB1 ILE 272 HG23 -0.07 -0.02 -0.12 -0.04 0.93 0.68 2bufB1 ILE 272 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 2bufB1 ILE 273 H -0.13 0.57 0.41 -0.55 8.25 8.55 2bufB1 ILE 273 HA -0.17 0.25 0.80 -0.75 4.18 4.31 2bufB1 ILE 273 HB -0.53 0.14 -0.45 -0.04 1.89 1.01 2bufB1 ILE 273 HG12 -0.07 -0.02 -0.26 -0.04 1.49 1.09 2bufB1 ILE 273 HG13 -0.11 0.00 -0.03 -0.04 1.21 1.04 2bufB1 ILE 273 HG23 -0.10 0.02 -0.18 -0.04 0.93 0.63 2bufB1 ILE 273 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2bufB1 ASP 274 H -0.07 0.25 0.07 -0.55 8.40 8.10 2bufB1 ASP 274 HA -0.07 -0.06 0.43 -0.75 4.63 4.17 2bufB1 ASP 274 HB2 -0.05 0.00 -0.57 -0.04 2.71 2.05 2bufB1 ASP 274 HB3 -0.04 0.06 0.05 -0.04 2.70 2.73 2bufB1 GLY 275 H -0.10 0.48 0.31 -0.55 8.43 8.57 2bufB1 GLY 275 HA2 -0.03 0.15 0.42 -0.51 4.01 4.03 2bufB1 GLY 275 HA3 -0.12 -0.01 0.29 -0.51 4.01 3.65 2bufB1 ARG 276 H -0.08 0.05 -0.29 -0.55 8.46 7.59 2bufB1 ARG 276 HA -0.08 0.15 0.48 -0.75 4.34 4.14 2bufB1 ARG 276 HB2 -0.05 -0.05 -0.05 -0.04 1.90 1.71 2bufB1 ARG 276 HB3 -0.04 0.01 -0.04 -0.04 1.80 1.68 2bufB1 ARG 276 HG2 -0.08 0.00 0.05 -0.04 1.67 1.60 2bufB1 ARG 276 HG3 -0.10 -0.02 0.07 -0.04 1.67 1.58 2bufB1 ARG 276 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.12 2bufB1 ARG 276 HD3 -0.06 0.04 0.05 -0.04 3.22 3.20 2bufB1 VAL 277 H -0.03 0.11 -0.48 -0.55 8.24 7.29 2bufB1 VAL 277 HA -0.01 0.07 0.38 -0.75 4.13 3.81 2bufB1 VAL 277 HB -0.01 0.19 0.08 -0.04 2.12 2.33 2bufB1 VAL 277 HG13 -0.00 0.03 -0.29 -0.04 0.97 0.67 2bufB1 VAL 277 HG23 -0.02 -0.05 -0.03 -0.04 0.95 0.81 2bufB1 PRO 278 HA 0.03 -0.05 0.32 -0.51 4.44 4.23 2bufB1 PRO 278 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 2bufB1 PRO 278 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2bufB1 PRO 278 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 2bufB1 PRO 278 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 2bufB1 PRO 278 HD2 -0.00 0.09 0.10 -0.04 3.68 3.83 2bufB1 PRO 278 HD3 -0.00 0.15 0.25 -0.04 3.65 4.00 2bufB1 ASN 279 H 0.04 0.09 0.13 -0.55 8.53 8.24 2bufB1 ASN 279 HA 0.01 -0.04 0.29 -0.75 4.76 4.26 2bufB1 ASN 279 HB2 -0.02 0.24 -0.20 -0.04 2.88 2.87 2bufB1 ASN 279 HB3 -0.06 -0.07 0.12 -0.04 2.79 2.75 2bufB1 ASN 279 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2bufB1 ASN 279 HD22 -0.01 0.06 -0.21 -0.04 7.74 7.54 2bufB1 ALA 280 H 0.05 0.23 -0.09 -0.55 8.40 8.04 2bufB1 ALA 280 HA 0.01 0.11 0.21 -0.75 4.34 3.91 2bufB1 ALA 280 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 2bufB1 VAL 281 H 0.07 0.03 -0.19 -0.55 8.24 7.59 2bufB1 VAL 281 HA 0.04 0.13 0.28 -0.75 4.13 3.83 2bufB1 VAL 281 HB -0.00 -0.10 0.04 -0.04 2.12 2.02 2bufB1 VAL 281 HG13 -0.09 0.05 -0.30 -0.04 0.97 0.59 2bufB1 VAL 281 HG23 0.16 0.01 -0.07 -0.04 0.95 1.01 2bufB1 LEU 282 H -0.09 0.03 -0.13 -0.55 8.37 7.63 2bufB1 LEU 282 HA -0.31 0.11 0.30 -0.75 4.35 3.69 2bufB1 LEU 282 HB2 -0.27 0.00 0.08 -0.04 1.64 1.40 2bufB1 LEU 282 HB3 -0.18 -0.03 0.05 -0.04 1.64 1.44 2bufB1 LEU 282 HG -0.76 0.02 -0.18 -0.04 1.64 0.68 2bufB1 LEU 282 HD13 -0.54 0.01 -0.04 -0.04 0.93 0.32 2bufB1 LEU 282 HD23 -0.16 0.00 -0.10 -0.04 0.89 0.60 2bufB1 LEU 283 H -0.07 0.40 -0.54 -0.55 8.37 7.62 2bufB1 LEU 283 HA -0.04 0.02 0.36 -0.75 4.35 3.93 2bufB1 LEU 283 HB2 -0.03 0.13 0.05 -0.04 1.64 1.75 2bufB1 LEU 283 HB3 -0.00 0.14 0.03 -0.04 1.64 1.77 2bufB1 LEU 283 HG 0.00 -0.05 -0.14 -0.04 1.64 1.42 2bufB1 LEU 283 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 2bufB1 LEU 283 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 2bufB1 GLU 284 H 0.02 0.41 -0.16 -0.55 8.60 8.33 2bufB1 GLU 284 HA 0.09 -0.04 0.36 -0.75 4.29 3.96 2bufB1 GLU 284 HB2 0.11 -0.06 0.06 -0.04 2.09 2.15 2bufB1 GLU 284 HB3 0.06 0.15 0.17 -0.04 1.99 2.33 2bufB1 GLU 284 HG2 0.11 -0.10 -0.14 -0.04 2.34 2.17 2bufB1 GLU 284 HG3 0.13 0.10 -0.38 -0.04 2.34 2.15 2bufB1 ILE 285 H 0.08 0.22 -0.38 -0.55 8.25 7.62 2bufB1 ILE 285 HA 0.33 0.23 0.76 -0.75 4.18 4.74 2bufB1 ILE 285 HB 0.18 -0.04 -0.01 -0.04 1.89 1.99 2bufB1 ILE 285 HG12 0.05 -0.02 -0.16 -0.04 1.49 1.33 2bufB1 ILE 285 HG13 0.06 -0.02 -0.14 -0.04 1.21 1.07 2bufB1 ILE 285 HG23 0.49 0.01 -0.25 -0.04 0.93 1.14 2bufB1 ILE 285 HD13 0.10 0.02 -0.32 -0.04 0.88 0.64 2bufB1 PHE 286 H 0.25 0.53 0.06 -0.55 8.34 8.63 2bufB1 PHE 286 HA 0.08 0.13 0.61 -0.75 4.62 4.68 2bufB1 PHE 286 HB2 -0.01 0.05 0.06 -0.04 3.15 3.21 2bufB1 PHE 286 HB3 -0.02 -0.05 0.12 -0.04 3.06 3.08 2bufB1 PHE 286 HD2 0.05 -0.06 -0.21 -0.04 7.28 7.01 2bufB1 PHE 286 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 2bufB1 PHE 286 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 2bufB1 THR 287 H 0.02 0.24 -0.65 -0.55 8.28 7.34 2bufB1 THR 287 HA -0.84 0.13 0.69 -0.75 4.39 3.62 2bufB1 THR 287 HB -0.06 0.26 -0.03 -0.04 4.32 4.45 2bufB1 THR 287 HG23 -0.12 -0.07 -0.05 -0.04 1.22 0.95 2bufB1 ASP 288 H -0.18 0.11 -0.10 -0.55 8.40 7.69 2bufB1 ASP 288 HA 0.03 0.28 0.68 -0.75 4.63 4.87 2bufB1 ASP 288 HB2 0.24 0.07 -0.14 -0.04 2.71 2.83 2bufB1 ASP 288 HB3 0.10 -0.08 0.15 -0.04 2.70 2.83 2bufB1 SER 289 H 0.01 0.25 -0.09 -0.55 8.46 8.08 2bufB1 SER 289 HA 0.01 0.05 0.56 -0.75 4.49 4.36 2bufB1 SER 289 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 2bufB1 SER 289 HB3 0.01 0.06 0.03 -0.04 3.93 4.00 2bufB1 GLY 290 H 0.02 0.13 0.10 -0.55 8.43 8.13 2bufB1 GLY 290 HA2 0.02 0.18 0.44 -0.51 4.01 4.14 2bufB1 GLY 290 HA3 0.02 -0.02 0.37 -0.51 4.01 3.88 2bufB1 VAL 291 H 0.08 0.41 -0.96 -0.55 8.24 7.22 2bufB1 VAL 291 HA 0.05 0.07 0.74 -0.75 4.13 4.24 2bufB1 VAL 291 HB 0.06 -0.04 -0.08 -0.04 2.12 2.01 2bufB1 VAL 291 HG13 0.05 0.01 -0.18 -0.04 0.97 0.81 2bufB1 VAL 291 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 2bufB1 GLY 292 H 0.04 -0.02 0.10 -0.55 8.43 8.01 2bufB1 GLY 292 HA2 -0.01 -0.00 0.39 -0.51 4.01 3.88 2bufB1 GLY 292 HA3 -0.07 0.24 0.59 -0.51 4.01 4.27 2bufB1 THR 293 H -0.02 0.20 0.29 -0.55 8.28 8.20 2bufB1 THR 293 HA 0.07 0.09 0.59 -0.75 4.39 4.38 2bufB1 THR 293 HB 0.01 -0.11 0.30 -0.04 4.32 4.47 2bufB1 THR 293 HG23 0.03 0.05 -0.04 -0.04 1.22 1.21 2bufB1 LEU 294 H 0.10 0.10 0.28 -0.55 8.37 8.30 2bufB1 LEU 294 HA 0.20 0.20 0.96 -0.75 4.35 4.96 2bufB1 LEU 294 HB2 -0.16 0.12 -0.04 -0.04 1.64 1.51 2bufB1 LEU 294 HB3 0.00 -0.05 0.11 -0.04 1.64 1.67 2bufB1 LEU 294 HG -0.01 -0.04 -0.10 -0.04 1.64 1.44 2bufB1 LEU 294 HD13 -0.13 0.03 -0.08 -0.04 0.93 0.71 2bufB1 LEU 294 HD23 0.00 -0.01 -0.35 -0.04 0.89 0.49 2bufB1 ILE 295 H 0.06 0.44 0.22 -0.55 8.25 8.42 2bufB1 ILE 295 HA 0.03 0.11 0.93 -0.75 4.18 4.50 2bufB1 ILE 295 HB 0.04 0.06 0.16 -0.04 1.89 2.10 2bufB1 ILE 295 HG12 0.02 0.16 -0.05 -0.04 1.49 1.58 2bufB1 ILE 295 HG13 0.03 -0.02 -0.45 -0.04 1.21 0.73 2bufB1 ILE 295 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 2bufB1 ILE 295 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 2bufB1 SER 296 H 0.02 0.20 0.17 -0.55 8.46 8.30 2bufB1 SER 296 HA 0.02 0.37 1.10 -0.75 4.49 5.23 2bufB1 SER 296 HB2 0.02 -0.07 0.27 -0.04 3.95 4.14 2bufB1 SER 296 HB3 0.02 -0.04 0.00 -0.04 3.93 3.88 2bufB1 ASN 297 H 0.02 0.11 0.36 -0.55 8.53 8.47 2bufB1 ASN 297 HA 0.01 0.09 0.61 -0.75 4.76 4.72 2bufB1 ASN 297 HB2 0.02 0.06 -0.07 -0.04 2.88 2.84 2bufB1 ASN 297 HB3 0.01 0.01 0.02 -0.04 2.79 2.79 2bufB1 ASN 297 HD21 0.01 -0.10 -0.04 -0.04 7.03 6.86 2bufB1 ASN 297 HD22 0.01 0.05 -0.18 -0.04 7.74 7.58 2bufB1 ARG 298 H 0.02 -0.13 0.26 -0.55 8.46 8.06 2bufB1 ARG 298 HA 0.02 0.01 0.39 -0.75 4.34 4.00 2bufB1 LYS 299 H 0.01 0.07 0.13 -0.55 8.42 8.08 2bufB1 LYS 299 HA 0.00 0.10 0.59 -0.75 4.32 4.26