============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 29.024 18.209 17.631 -99.200 -91.000 HIS 22 0.900 27.288 24.617 -12.117 -99.200 -91.000 PHE 34 1.000 30.345 20.500 13.216 -99.200 -91.000 HIS 36 0.900 29.014 29.343 6.936 -99.200 -91.000 HIS 65 0.900 61.862 24.625 -30.939 -99.200 -91.000 TYR 67 0.840 59.550 29.612 -36.472 -99.200 -91.000 HIS 116 0.900 39.969 1.710 -30.722 -99.200 -91.000 HIS 127 0.900 39.784 18.911 -26.950 -99.200 -91.000 HIS 131 0.900 39.682 21.736 -37.555 -99.200 -91.000 TYR 151 0.840 45.233 24.719 -13.645 -99.200 -91.000 TYR 171 0.840 49.715 17.282 -14.069 -99.200 -91.000 TYR 179 0.840 31.343 27.532 1.826 -99.200 -91.000 PHE 225 1.000 47.258 16.192 14.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bdfA1 GLN 2 HA 0.00 -0.10 0.19 -0.75 4.36 3.70 1bdfA1 GLY 3 H -0.00 0.04 0.09 -0.55 8.43 8.02 1bdfA1 GLY 3 HA2 0.00 0.08 0.52 -0.51 4.01 4.11 1bdfA1 GLY 3 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1bdfA1 SER 4 H -0.00 -0.08 -0.10 -0.55 8.46 7.73 1bdfA1 SER 4 HA 0.00 -0.07 0.19 -0.75 4.49 3.86 1bdfA1 SER 4 HB2 0.02 0.00 -0.22 -0.04 3.95 3.71 1bdfA1 SER 4 HB3 0.01 0.32 -0.24 -0.04 3.93 3.98 1bdfA1 VAL 5 H 0.01 -0.02 0.04 -0.55 8.24 7.73 1bdfA1 VAL 5 HA 0.01 -0.11 0.42 -0.75 4.13 3.69 1bdfA1 VAL 5 HB -0.00 0.33 0.41 -0.04 2.12 2.81 1bdfA1 VAL 5 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 1bdfA1 VAL 5 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.74 1bdfA1 THR 6 H 0.01 0.03 0.11 -0.55 8.28 7.89 1bdfA1 THR 6 HA 0.01 -0.12 0.46 -0.75 4.39 3.98 1bdfA1 THR 6 HB -0.01 0.12 0.07 -0.04 4.32 4.46 1bdfA1 THR 6 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.14 1bdfA1 GLU 7 H -0.01 -0.26 0.21 -0.55 8.60 7.99 1bdfA1 GLU 7 HA -0.08 0.20 0.66 -0.75 4.29 4.32 1bdfA1 GLU 7 HB2 -0.12 0.11 -0.30 -0.04 2.09 1.73 1bdfA1 GLU 7 HB3 -0.32 -0.07 -0.12 -0.04 1.99 1.44 1bdfA1 GLU 7 HG2 -0.17 -0.02 0.11 -0.04 2.34 2.22 1bdfA1 GLU 7 HG3 -0.12 0.06 0.02 -0.04 2.34 2.26 1bdfA1 PHE 8 H 0.05 -0.19 0.19 -0.55 8.34 7.84 1bdfA1 PHE 8 HA -0.05 0.17 0.78 -0.75 4.62 4.77 1bdfA1 PHE 8 HB2 -0.10 -0.06 0.09 -0.04 3.15 3.04 1bdfA1 PHE 8 HB3 -0.25 0.09 -0.09 -0.04 3.06 2.77 1bdfA1 PHE 8 HD2 -0.00 -0.03 0.05 -0.04 7.28 7.25 1bdfA1 PHE 8 HE2 0.15 0.02 -0.01 -0.04 7.38 7.49 1bdfA1 PHE 8 HZ 0.16 0.02 -0.02 -0.04 7.32 7.44 1bdfA1 LEU 9 H 0.13 0.10 0.10 -0.55 8.37 8.15 1bdfA1 LEU 9 HA 0.00 0.13 0.67 -0.75 4.35 4.40 1bdfA1 LEU 9 HB2 0.01 -0.11 0.07 -0.04 1.64 1.56 1bdfA1 LEU 9 HB3 -0.02 0.07 -0.12 -0.04 1.64 1.52 1bdfA1 LEU 9 HG 0.03 0.02 -0.04 -0.04 1.64 1.61 1bdfA1 LEU 9 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1bdfA1 LEU 9 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1bdfA1 LYS 10 H -0.03 0.16 0.15 -0.55 8.42 8.14 1bdfA1 LYS 10 HA -0.14 0.10 0.65 -0.75 4.32 4.18 1bdfA1 LYS 10 HB2 -0.03 -0.04 0.14 -0.04 1.87 1.90 1bdfA1 LYS 10 HB3 -0.05 0.11 0.05 -0.04 1.79 1.86 1bdfA1 LYS 10 HG2 -0.03 0.00 0.03 -0.04 1.46 1.42 1bdfA1 LYS 10 HG3 -0.07 -0.00 -0.01 -0.04 1.46 1.34 1bdfA1 LYS 10 HD2 -0.02 -0.02 -0.26 -0.04 1.69 1.35 1bdfA1 LYS 10 HD3 -0.01 0.00 0.08 -0.04 1.68 1.72 1bdfA1 LYS 10 HE2 0.01 0.01 0.05 -0.04 2.99 3.02 1bdfA1 LYS 10 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 1bdfA1 PRO 11 HA -0.04 0.07 0.59 -0.51 4.44 4.55 1bdfA1 PRO 11 HB2 -0.03 -0.14 -0.16 -0.04 2.28 1.91 1bdfA1 PRO 11 HB3 -0.05 0.19 -0.17 -0.04 2.02 1.95 1bdfA1 PRO 11 HG2 -0.05 -0.02 -0.03 -0.04 2.03 1.89 1bdfA1 PRO 11 HG3 -0.06 -0.01 0.02 -0.04 2.03 1.94 1bdfA1 PRO 11 HD2 -0.10 0.03 0.24 -0.04 3.68 3.80 1bdfA1 PRO 11 HD3 -0.16 0.17 0.26 -0.04 3.65 3.88 1bdfA1 ARG 12 H -0.02 0.09 0.23 -0.55 8.46 8.20 1bdfA1 ARG 12 HA -0.02 0.13 0.55 -0.75 4.34 4.24 1bdfA1 ARG 12 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1bdfA1 ARG 12 HB3 -0.02 0.14 -0.03 -0.04 1.80 1.85 1bdfA1 ARG 12 HG2 -0.02 0.02 -0.11 -0.04 1.67 1.52 1bdfA1 ARG 12 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.50 1bdfA1 ARG 12 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 1bdfA1 ARG 12 HD3 -0.01 0.04 -0.05 -0.04 3.22 3.16 1bdfA1 LEU 13 H -0.01 0.17 0.12 -0.55 8.37 8.10 1bdfA1 LEU 13 HA -0.01 0.04 0.51 -0.75 4.35 4.14 1bdfA1 LEU 13 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 1bdfA1 LEU 13 HB3 -0.01 0.04 0.14 -0.04 1.64 1.77 1bdfA1 LEU 13 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1bdfA1 LEU 13 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1bdfA1 LEU 13 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.66 1bdfA1 VAL 14 H -0.01 0.76 0.60 -0.55 8.24 9.05 1bdfA1 VAL 14 HA -0.00 0.18 0.88 -0.75 4.13 4.43 1bdfA1 VAL 14 HB -0.01 -0.00 0.19 -0.04 2.12 2.26 1bdfA1 VAL 14 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 1bdfA1 VAL 14 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.96 1bdfA1 ASP 15 H -0.00 0.18 0.23 -0.55 8.40 8.26 1bdfA1 ASP 15 HA 0.00 0.11 0.63 -0.75 4.63 4.62 1bdfA1 ASP 15 HB2 0.00 0.17 -0.30 -0.04 2.71 2.54 1bdfA1 ASP 15 HB3 0.00 -0.06 -0.08 -0.04 2.70 2.52 1bdfA1 ILE 16 H 0.00 0.28 0.12 -0.55 8.25 8.11 1bdfA1 ILE 16 HA 0.00 0.19 0.85 -0.75 4.18 4.47 1bdfA1 ILE 16 HB 0.00 0.04 0.13 -0.04 1.89 2.02 1bdfA1 ILE 16 HG12 -0.00 0.01 -0.03 -0.04 1.49 1.42 1bdfA1 ILE 16 HG13 -0.00 -0.05 -0.47 -0.04 1.21 0.65 1bdfA1 ILE 16 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 1bdfA1 ILE 16 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1bdfA1 GLU 17 H 0.01 0.47 0.12 -0.55 8.60 8.66 1bdfA1 GLU 17 HA 0.02 0.22 0.98 -0.75 4.29 4.76 1bdfA1 GLU 17 HB2 0.02 0.03 -0.01 -0.04 2.09 2.08 1bdfA1 GLU 17 HB3 0.03 0.01 0.22 -0.04 1.99 2.21 1bdfA1 GLU 17 HG2 0.04 -0.04 -0.30 -0.04 2.34 2.00 1bdfA1 GLU 17 HG3 0.02 0.06 -0.08 -0.04 2.34 2.30 1bdfA1 GLN 18 H 0.02 0.25 0.04 -0.55 8.47 8.23 1bdfA1 GLN 18 HA 0.04 0.03 0.71 -0.75 4.36 4.38 1bdfA1 GLN 18 HB2 0.02 -0.01 0.20 -0.04 2.15 2.33 1bdfA1 GLN 18 HB3 0.03 0.26 0.11 -0.04 2.02 2.38 1bdfA1 GLN 18 HG2 0.01 -0.15 -0.07 -0.04 2.40 2.15 1bdfA1 GLN 18 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 1bdfA1 GLN 18 HE21 0.01 0.02 0.02 -0.04 6.97 6.97 1bdfA1 GLN 18 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1bdfA1 VAL 19 H 0.14 0.29 0.44 -0.55 8.24 8.56 1bdfA1 VAL 19 HA 0.05 0.01 0.42 -0.75 4.13 3.85 1bdfA1 VAL 19 HB 0.37 0.04 0.03 -0.04 2.12 2.51 1bdfA1 VAL 19 HG13 -0.12 -0.02 -0.04 -0.04 0.97 0.75 1bdfA1 VAL 19 HG23 0.15 0.01 -0.02 -0.04 0.95 1.05 1bdfA1 SER 20 H 0.09 0.45 -0.08 -0.55 8.46 8.37 1bdfA1 SER 20 HA 0.03 0.17 0.43 -0.75 4.49 4.36 1bdfA1 SER 20 HB2 0.02 -0.01 0.19 -0.04 3.95 4.11 1bdfA1 SER 20 HB3 0.02 0.17 -0.26 -0.04 3.93 3.81 1bdfA1 SER 21 H 0.03 0.19 0.13 -0.55 8.46 8.27 1bdfA1 SER 21 HA 0.02 0.13 0.48 -0.75 4.49 4.36 1bdfA1 SER 21 HB2 0.02 0.08 0.05 -0.04 3.95 4.05 1bdfA1 SER 21 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1bdfA1 THR 22 H 0.05 0.00 -0.22 -0.55 8.28 7.56 1bdfA1 THR 22 HA 0.03 0.19 0.83 -0.75 4.39 4.68 1bdfA1 THR 22 HB 0.03 0.47 0.10 -0.04 4.32 4.89 1bdfA1 THR 22 HG23 0.02 -0.02 -0.40 -0.04 1.22 0.78 1bdfA1 HIS 23 H 0.11 0.15 -0.22 -0.55 8.41 7.91 1bdfA1 HIS 23 HA 0.01 0.41 1.11 -0.75 4.63 5.41 1bdfA1 HIS 23 HB2 0.01 0.03 -0.05 -0.04 3.26 3.21 1bdfA1 HIS 23 HB3 0.01 -0.12 0.06 -0.04 3.20 3.10 1bdfA1 HIS 23 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.87 1bdfA1 HIS 23 HE1 0.01 -0.04 -0.11 -0.04 7.75 7.56 1bdfA1 ALA 24 H -0.28 0.60 0.34 -0.55 8.40 8.52 1bdfA1 ALA 24 HA 0.03 0.19 1.10 -0.75 4.34 4.90 1bdfA1 ALA 24 HB3 -0.03 -0.02 -0.07 -0.04 1.41 1.25 1bdfA1 LYS 25 H -0.00 0.22 0.13 -0.55 8.42 8.22 1bdfA1 LYS 25 HA -0.03 0.27 1.00 -0.75 4.32 4.81 1bdfA1 LYS 25 HB2 0.03 -0.03 0.22 -0.04 1.87 2.05 1bdfA1 LYS 25 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 1bdfA1 LYS 25 HG2 0.04 0.03 -0.02 -0.04 1.46 1.47 1bdfA1 LYS 25 HG3 0.10 -0.01 -0.25 -0.04 1.46 1.25 1bdfA1 LYS 25 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.66 1bdfA1 LYS 25 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.61 1bdfA1 LYS 25 HE2 0.10 -0.00 -0.07 -0.04 2.99 2.98 1bdfA1 LYS 25 HE3 0.17 0.01 -0.07 -0.04 2.99 3.06 1bdfA1 VAL 26 H -0.02 0.63 0.27 -0.55 8.24 8.56 1bdfA1 VAL 26 HA -0.01 0.22 0.91 -0.75 4.13 4.50 1bdfA1 VAL 26 HB -0.01 0.02 0.11 -0.04 2.12 2.20 1bdfA1 VAL 26 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1bdfA1 VAL 26 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 1bdfA1 THR 27 H -0.00 0.38 0.31 -0.55 8.28 8.41 1bdfA1 THR 27 HA 0.00 0.42 1.12 -0.75 4.39 5.18 1bdfA1 THR 27 HB 0.00 0.07 -0.14 -0.04 4.32 4.21 1bdfA1 THR 27 HG23 0.01 0.01 -0.32 -0.04 1.22 0.88 1bdfA1 LEU 28 H -0.01 0.57 0.27 -0.55 8.37 8.66 1bdfA1 LEU 28 HA -0.01 0.26 0.60 -0.75 4.35 4.43 1bdfA1 LEU 28 HB2 -0.02 -0.02 0.05 -0.04 1.64 1.61 1bdfA1 LEU 28 HB3 -0.02 -0.01 -0.14 -0.04 1.64 1.42 1bdfA1 LEU 28 HG -0.02 0.08 0.02 -0.04 1.64 1.68 1bdfA1 LEU 28 HD13 -0.03 0.01 -0.07 -0.04 0.93 0.79 1bdfA1 LEU 28 HD23 -0.02 -0.02 -0.21 -0.04 0.89 0.60 1bdfA1 GLU 29 H -0.01 0.29 0.24 -0.55 8.60 8.57 1bdfA1 GLU 29 HA -0.01 0.29 1.64 -0.75 4.29 5.45 1bdfA1 GLU 29 HB2 -0.00 -0.01 -0.08 -0.04 2.09 1.95 1bdfA1 GLU 29 HB3 -0.00 0.05 0.15 -0.04 1.99 2.14 1bdfA1 GLU 29 HG2 0.00 -0.02 -0.24 -0.04 2.34 2.04 1bdfA1 GLU 29 HG3 0.00 0.02 -0.04 -0.04 2.34 2.28 1bdfA1 PRO 30 HA -0.01 -0.01 0.42 -0.51 4.44 4.34 1bdfA1 PRO 30 HB2 -0.03 0.25 -0.09 -0.04 2.28 2.38 1bdfA1 PRO 30 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.95 1bdfA1 PRO 30 HG2 -0.01 0.11 0.09 -0.04 2.03 2.18 1bdfA1 PRO 30 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.05 1bdfA1 PRO 30 HD2 -0.02 -0.08 0.26 -0.04 3.68 3.81 1bdfA1 PRO 30 HD3 -0.01 0.09 0.24 -0.04 3.65 3.93 1bdfA1 LEU 31 H 0.00 0.35 0.38 -0.55 8.37 8.55 1bdfA1 LEU 31 HA -0.06 0.19 0.76 -0.75 4.35 4.48 1bdfA1 LEU 31 HB2 0.01 0.29 -0.10 -0.04 1.64 1.79 1bdfA1 LEU 31 HB3 0.05 -0.16 -0.13 -0.04 1.64 1.35 1bdfA1 LEU 31 HG -0.02 0.05 -0.40 -0.04 1.64 1.24 1bdfA1 LEU 31 HD13 0.00 -0.06 -0.17 -0.04 0.93 0.67 1bdfA1 LEU 31 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1bdfA1 GLU 32 H -0.11 0.26 0.11 -0.55 8.60 8.31 1bdfA1 GLU 32 HA 0.08 0.12 0.61 -0.75 4.29 4.35 1bdfA1 GLU 32 HB2 0.02 -0.00 0.11 -0.04 2.09 2.18 1bdfA1 GLU 32 HB3 0.23 0.07 0.13 -0.04 1.99 2.37 1bdfA1 GLU 32 HG2 -0.05 0.13 0.17 -0.04 2.34 2.55 1bdfA1 GLU 32 HG3 0.25 -0.01 0.14 -0.04 2.34 2.68 1bdfA1 ARG 33 H 0.12 0.25 0.22 -0.55 8.46 8.50 1bdfA1 ARG 33 HA 0.09 -0.04 0.35 -0.75 4.34 3.98 1bdfA1 ARG 33 HB2 0.09 0.03 0.15 -0.04 1.90 2.13 1bdfA1 ARG 33 HB3 0.06 0.02 0.03 -0.04 1.80 1.87 1bdfA1 ARG 33 HG2 0.07 0.14 -0.04 -0.04 1.67 1.79 1bdfA1 ARG 33 HG3 0.06 0.03 0.04 -0.04 1.67 1.75 1bdfA1 ARG 33 HD2 0.05 0.02 -0.00 -0.04 3.22 3.25 1bdfA1 ARG 33 HD3 0.07 -0.10 -0.01 -0.04 3.22 3.13 1bdfA1 GLY 34 H 0.09 0.09 0.16 -0.55 8.43 8.22 1bdfA1 GLY 34 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 1bdfA1 GLY 34 HA3 -0.07 0.22 0.45 -0.51 4.01 4.09 1bdfA1 PHE 35 H 0.20 0.69 -0.41 -0.55 8.34 8.27 1bdfA1 PHE 35 HA -0.06 0.10 0.65 -0.75 4.62 4.56 1bdfA1 PHE 35 HB2 -0.09 0.24 0.07 -0.04 3.15 3.32 1bdfA1 PHE 35 HB3 -0.10 -0.02 0.05 -0.04 3.06 2.95 1bdfA1 PHE 35 HD2 -0.16 0.04 -0.05 -0.04 7.28 7.07 1bdfA1 PHE 35 HE2 -0.56 0.01 -0.02 -0.04 7.38 6.77 1bdfA1 PHE 35 HZ -0.73 0.01 -0.03 -0.04 7.32 6.53 1bdfA1 GLY 36 H 0.08 0.08 -0.22 -0.55 8.43 7.82 1bdfA1 GLY 36 HA2 -0.02 0.13 0.39 -0.51 4.01 4.00 1bdfA1 GLY 36 HA3 -0.06 0.08 0.25 -0.51 4.01 3.77 1bdfA1 HIS 37 H 0.08 0.11 -0.17 -0.55 8.41 7.88 1bdfA1 HIS 37 HA -0.01 0.07 0.27 -0.75 4.63 4.20 1bdfA1 HIS 37 HB2 0.01 0.09 0.00 -0.04 3.26 3.32 1bdfA1 HIS 37 HB3 0.07 0.07 -0.03 -0.04 3.20 3.27 1bdfA1 HIS 37 HD2 0.26 0.07 -0.04 -0.04 6.97 7.21 1bdfA1 HIS 37 HE1 0.04 0.00 -0.00 -0.04 7.75 7.75 1bdfA1 THR 38 H -0.01 0.18 -0.41 -0.55 8.28 7.50 1bdfA1 THR 38 HA -0.05 0.10 0.46 -0.75 4.39 4.14 1bdfA1 THR 38 HB -0.15 -0.02 0.16 -0.04 4.32 4.26 1bdfA1 THR 38 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.98 1bdfA1 LEU 39 H -0.02 0.53 -0.08 -0.55 8.37 8.25 1bdfA1 LEU 39 HA -0.04 0.08 0.52 -0.75 4.35 4.16 1bdfA1 LEU 39 HB2 -0.03 0.14 0.18 -0.04 1.64 1.88 1bdfA1 LEU 39 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.53 1bdfA1 LEU 39 HG 0.13 0.03 0.08 -0.04 1.64 1.84 1bdfA1 LEU 39 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1bdfA1 LEU 39 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1bdfA1 GLY 40 H -0.23 0.64 -0.07 -0.55 8.43 8.22 1bdfA1 GLY 40 HA2 -0.44 -0.03 0.25 -0.51 4.01 3.28 1bdfA1 GLY 40 HA3 -1.05 0.06 0.23 -0.51 4.01 2.75 1bdfA1 ASN 41 H -0.28 0.53 -0.35 -0.55 8.53 7.89 1bdfA1 ASN 41 HA -0.08 0.05 0.50 -0.75 4.76 4.48 1bdfA1 ASN 41 HB2 -0.04 0.14 0.08 -0.04 2.88 3.02 1bdfA1 ASN 41 HB3 0.01 -0.01 -0.03 -0.04 2.79 2.71 1bdfA1 ASN 41 HD21 0.26 -0.04 -0.03 -0.04 7.03 7.19 1bdfA1 ASN 41 HD22 0.15 0.02 -0.00 -0.04 7.74 7.86 1bdfA1 ALA 42 H -0.10 0.33 -0.25 -0.55 8.40 7.83 1bdfA1 ALA 42 HA -0.03 0.07 0.44 -0.75 4.34 4.07 1bdfA1 ALA 42 HB3 -0.03 0.02 0.15 -0.04 1.41 1.50 1bdfA1 LEU 43 H -0.09 0.78 -0.01 -0.55 8.37 8.50 1bdfA1 LEU 43 HA -0.04 0.03 0.36 -0.75 4.35 3.95 1bdfA1 LEU 43 HB2 -0.09 0.08 0.05 -0.04 1.64 1.63 1bdfA1 LEU 43 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 1bdfA1 LEU 43 HG -0.06 0.11 0.04 -0.04 1.64 1.70 1bdfA1 LEU 43 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 1bdfA1 LEU 43 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 1bdfA1 ARG 44 H -0.09 0.53 -0.19 -0.55 8.46 8.16 1bdfA1 ARG 44 HA 0.01 -0.06 0.23 -0.75 4.34 3.77 1bdfA1 ARG 44 HB2 0.07 0.04 0.08 -0.04 1.90 2.05 1bdfA1 ARG 44 HB3 0.04 0.07 0.09 -0.04 1.80 1.96 1bdfA1 ARG 44 HG2 0.06 0.03 -0.15 -0.04 1.67 1.58 1bdfA1 ARG 44 HG3 0.08 -0.09 -0.06 -0.04 1.67 1.57 1bdfA1 ARG 44 HD2 0.11 0.07 -0.05 -0.04 3.22 3.31 1bdfA1 ARG 44 HD3 0.32 -0.09 -0.11 -0.04 3.22 3.29 1bdfA1 ALA 45 H -0.02 0.34 -0.72 -0.55 8.40 7.45 1bdfA1 ALA 45 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1bdfA1 ALA 45 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 1bdfA1 ILE 46 H -0.02 0.35 -0.02 -0.55 8.25 8.02 1bdfA1 ILE 46 HA -0.01 0.08 0.53 -0.75 4.18 4.02 1bdfA1 ILE 46 HB -0.02 -0.04 0.17 -0.04 1.89 1.96 1bdfA1 ILE 46 HG12 -0.02 0.38 0.14 -0.04 1.49 1.96 1bdfA1 ILE 46 HG13 -0.01 -0.04 -0.03 -0.04 1.21 1.09 1bdfA1 ILE 46 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1bdfA1 ILE 46 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1bdfA1 LEU 47 H -0.01 0.68 -0.01 -0.55 8.37 8.48 1bdfA1 LEU 47 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1bdfA1 LEU 47 HB2 -0.01 0.05 -0.02 -0.04 1.64 1.62 1bdfA1 LEU 47 HB3 -0.01 -0.03 -0.11 -0.04 1.64 1.45 1bdfA1 LEU 47 HG -0.02 0.04 -0.05 -0.04 1.64 1.56 1bdfA1 LEU 47 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.67 1bdfA1 LEU 47 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1bdfA1 LEU 48 H -0.01 0.41 -0.32 -0.55 8.37 7.90 1bdfA1 LEU 48 HA -0.03 0.09 0.30 -0.75 4.35 3.95 1bdfA1 LEU 48 HB2 -0.01 0.19 0.17 -0.04 1.64 1.95 1bdfA1 LEU 48 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.70 1bdfA1 LEU 48 HG 0.01 -0.05 0.03 -0.04 1.64 1.58 1bdfA1 LEU 48 HD13 0.02 -0.01 0.05 -0.04 0.93 0.94 1bdfA1 LEU 48 HD23 -0.01 -0.06 -0.09 -0.04 0.89 0.70 1bdfA1 SER 49 H -0.03 0.11 -0.62 -0.55 8.46 7.38 1bdfA1 SER 49 HA -0.07 0.07 0.61 -0.75 4.49 4.35 1bdfA1 SER 49 HB2 -0.04 -0.08 0.11 -0.04 3.95 3.90 1bdfA1 SER 49 HB3 -0.04 0.07 -0.32 -0.04 3.93 3.61 1bdfA1 SER 50 H -0.02 0.61 0.25 -0.55 8.46 8.75 1bdfA1 SER 50 HA -0.02 0.22 0.98 -0.75 4.49 4.91 1bdfA1 SER 50 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1bdfA1 SER 50 HB3 -0.02 -0.04 0.18 -0.04 3.93 4.01 1bdfA1 MET 51 H -0.01 0.08 -0.02 -0.55 8.47 7.97 1bdfA1 MET 51 HA -0.01 0.08 0.55 -0.75 4.52 4.39 1bdfA1 MET 51 HB2 0.00 -0.01 0.11 -0.04 2.15 2.22 1bdfA1 MET 51 HB3 0.01 -0.04 0.02 -0.04 2.03 1.97 1bdfA1 MET 51 HG2 -0.01 0.15 0.19 -0.04 2.63 2.91 1bdfA1 MET 51 HG3 -0.00 -0.09 0.02 -0.04 2.56 2.45 1bdfA1 MET 51 HE3 -0.00 0.03 0.03 -0.04 2.10 2.11 1bdfA1 PRO 52 HA -0.02 0.31 0.58 -0.51 4.44 4.80 1bdfA1 PRO 52 HB2 0.00 -0.31 0.29 -0.04 2.28 2.22 1bdfA1 PRO 52 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 1bdfA1 PRO 52 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1bdfA1 PRO 52 HG3 -0.02 0.10 0.10 -0.04 2.03 2.17 1bdfA1 PRO 52 HD2 0.00 0.02 0.17 -0.04 3.68 3.83 1bdfA1 PRO 52 HD3 -0.01 0.17 0.29 -0.04 3.65 4.06 1bdfA1 GLY 53 H 0.02 -0.05 0.13 -0.55 8.43 7.99 1bdfA1 GLY 53 HA2 0.05 -0.18 0.49 -0.51 4.01 3.86 1bdfA1 GLY 53 HA3 0.09 0.45 0.64 -0.51 4.01 4.68 1bdfA1 CYS 54 H 0.06 0.06 0.24 -0.55 8.50 8.31 1bdfA1 CYS 54 HA 0.15 0.24 0.63 -0.75 4.58 4.85 1bdfA1 CYS 54 HB2 0.04 0.26 0.21 -0.04 2.97 3.43 1bdfA1 CYS 54 HB3 0.05 -0.06 -0.12 -0.04 2.97 2.79 1bdfA1 ALA 55 H 0.16 0.57 0.33 -0.55 8.40 8.90 1bdfA1 ALA 55 HA -0.05 0.17 0.68 -0.75 4.34 4.39 1bdfA1 ALA 55 HB3 -0.39 0.05 -0.22 -0.04 1.41 0.81 1bdfA1 VAL 56 H -0.08 0.28 0.16 -0.55 8.24 8.04 1bdfA1 VAL 56 HA -0.02 0.21 0.72 -0.75 4.13 4.28 1bdfA1 VAL 56 HB -0.06 0.05 -0.01 -0.04 2.12 2.06 1bdfA1 VAL 56 HG13 -0.03 -0.04 -0.21 -0.04 0.97 0.66 1bdfA1 VAL 56 HG23 -0.03 0.01 0.00 -0.04 0.95 0.89 1bdfA1 THR 57 H -0.01 0.42 0.40 -0.55 8.28 8.54 1bdfA1 THR 57 HA -0.06 0.37 1.01 -0.75 4.39 4.95 1bdfA1 THR 57 HB 0.02 -0.01 0.05 -0.04 4.32 4.34 1bdfA1 THR 57 HG23 0.04 0.05 -0.14 -0.04 1.22 1.13 1bdfA1 GLU 58 H -0.01 0.22 0.36 -0.55 8.60 8.62 1bdfA1 GLU 58 HA -0.01 0.19 1.02 -0.75 4.29 4.72 1bdfA1 GLU 58 HB2 0.00 -0.13 0.05 -0.04 2.09 1.97 1bdfA1 GLU 58 HB3 -0.00 0.17 0.17 -0.04 1.99 2.29 1bdfA1 GLU 58 HG2 0.00 0.08 0.02 -0.04 2.34 2.40 1bdfA1 GLU 58 HG3 0.01 -0.10 -0.38 -0.04 2.34 1.83 1bdfA1 VAL 59 H -0.01 0.84 0.26 -0.55 8.24 8.77 1bdfA1 VAL 59 HA -0.01 0.18 0.88 -0.75 4.13 4.43 1bdfA1 VAL 59 HB -0.02 -0.04 -0.17 -0.04 2.12 1.85 1bdfA1 VAL 59 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.60 1bdfA1 VAL 59 HG23 -0.02 -0.01 -0.37 -0.04 0.95 0.51 1bdfA1 GLU 60 H -0.01 0.42 0.11 -0.55 8.60 8.58 1bdfA1 GLU 60 HA -0.00 0.19 0.87 -0.75 4.29 4.60 1bdfA1 GLU 60 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.07 1bdfA1 GLU 60 HB3 -0.00 -0.10 0.24 -0.04 1.99 2.09 1bdfA1 GLU 60 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 1bdfA1 GLU 60 HG3 0.00 -0.01 -0.00 -0.04 2.34 2.29 1bdfA1 ILE 61 H -0.01 0.22 -0.04 -0.55 8.25 7.87 1bdfA1 ILE 61 HA -0.01 0.14 0.83 -0.75 4.18 4.39 1bdfA1 ILE 61 HB -0.01 -0.01 -0.01 -0.04 1.89 1.82 1bdfA1 ILE 61 HG12 -0.01 0.01 -0.19 -0.04 1.49 1.26 1bdfA1 ILE 61 HG13 -0.01 -0.07 -0.28 -0.04 1.21 0.80 1bdfA1 ILE 61 HG23 -0.01 0.04 -0.13 -0.04 0.93 0.79 1bdfA1 ILE 61 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.68 1bdfA1 ASP 62 H -0.01 0.48 0.30 -0.55 8.40 8.63 1bdfA1 ASP 62 HA 0.00 0.05 0.51 -0.75 4.63 4.44 1bdfA1 ASP 62 HB2 -0.00 0.01 0.28 -0.04 2.71 2.95 1bdfA1 ASP 62 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.68 1bdfA1 GLY 63 H 0.00 0.18 0.17 -0.55 8.43 8.23 1bdfA1 GLY 63 HA2 0.00 0.00 0.38 -0.51 4.01 3.89 1bdfA1 GLY 63 HA3 0.00 0.11 0.54 -0.51 4.01 4.14 1bdfA1 VAL 64 H 0.00 0.30 -0.72 -0.55 8.24 7.27 1bdfA1 VAL 64 HA 0.01 0.06 0.76 -0.75 4.13 4.20 1bdfA1 VAL 64 HB 0.00 0.04 -0.05 -0.04 2.12 2.06 1bdfA1 VAL 64 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 1bdfA1 VAL 64 HG23 -0.01 0.03 -0.18 -0.04 0.95 0.75 1bdfA1 LEU 65 H 0.04 0.01 0.20 -0.55 8.37 8.07 1bdfA1 LEU 65 HA 0.04 0.39 1.01 -0.75 4.35 5.03 1bdfA1 LEU 65 HB2 0.07 -0.12 0.19 -0.04 1.64 1.73 1bdfA1 LEU 65 HB3 0.07 0.02 0.01 -0.04 1.64 1.70 1bdfA1 LEU 65 HG 0.03 0.14 -0.09 -0.04 1.64 1.68 1bdfA1 LEU 65 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.71 1bdfA1 LEU 65 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 1bdfA1 HIS 66 H 0.15 0.05 0.22 -0.55 8.41 8.28 1bdfA1 HIS 66 HA 0.03 0.25 0.91 -0.75 4.63 5.06 1bdfA1 HIS 66 HB2 0.05 0.10 0.04 -0.04 3.26 3.41 1bdfA1 HIS 66 HB3 0.09 -0.07 0.07 -0.04 3.20 3.25 1bdfA1 HIS 66 HD2 0.11 -0.13 0.09 -0.04 6.97 6.99 1bdfA1 HIS 66 HE1 0.01 0.07 0.04 -0.04 7.75 7.84 1bdfA1 GLU 67 H -0.56 0.22 0.19 -0.55 8.60 7.91 1bdfA1 GLU 67 HA -0.04 0.11 0.48 -0.75 4.29 4.09 1bdfA1 GLU 67 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 1bdfA1 GLU 67 HB3 -0.12 0.06 0.14 -0.04 1.99 2.02 1bdfA1 GLU 67 HG2 -0.64 -0.02 0.18 -0.04 2.34 1.83 1bdfA1 GLU 67 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.29 1bdfA1 TYR 68 H 0.37 0.02 -0.21 -0.55 8.29 7.92 1bdfA1 TYR 68 HA 0.06 0.10 0.37 -0.75 4.56 4.32 1bdfA1 TYR 68 HB2 0.19 -0.01 0.09 -0.04 3.06 3.28 1bdfA1 TYR 68 HB3 0.13 -0.01 0.01 -0.04 2.98 3.06 1bdfA1 TYR 68 HD2 0.03 -0.01 0.02 -0.04 7.15 7.14 1bdfA1 TYR 68 HE2 0.01 0.01 0.02 -0.04 6.85 6.85 1bdfA1 SER 69 H 0.06 0.25 -0.73 -0.55 8.46 7.50 1bdfA1 SER 69 HA -0.10 0.11 0.68 -0.75 4.49 4.43 1bdfA1 SER 69 HB2 0.01 0.12 0.11 -0.04 3.95 4.15 1bdfA1 SER 69 HB3 -0.01 0.13 0.10 -0.04 3.93 4.11 1bdfA1 THR 70 H -0.08 0.30 0.29 -0.55 8.28 8.24 1bdfA1 THR 70 HA -0.05 -0.06 0.81 -0.75 4.39 4.34 1bdfA1 THR 70 HB -0.05 0.07 0.09 -0.04 4.32 4.38 1bdfA1 THR 70 HG23 -0.12 0.01 -0.06 -0.04 1.22 1.00 1bdfA1 LYS 71 H -0.03 0.27 0.11 -0.55 8.42 8.22 1bdfA1 LYS 71 HA -0.02 0.33 1.43 -0.75 4.32 5.30 1bdfA1 LYS 71 HB2 -0.02 -0.05 -0.16 -0.04 1.87 1.60 1bdfA1 LYS 71 HB3 -0.01 -0.02 -0.11 -0.04 1.79 1.61 1bdfA1 LYS 71 HG2 -0.01 -0.10 0.12 -0.04 1.46 1.43 1bdfA1 LYS 71 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.40 1bdfA1 LYS 71 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 1bdfA1 LYS 71 HD3 -0.01 -0.05 -0.15 -0.04 1.68 1.43 1bdfA1 LYS 71 HE2 -0.01 0.01 0.08 -0.04 2.99 3.03 1bdfA1 LYS 71 HE3 -0.01 0.07 0.06 -0.04 2.99 3.08 1bdfA1 GLU 72 H -0.01 0.23 0.15 -0.55 8.60 8.42 1bdfA1 GLU 72 HA -0.01 0.04 0.59 -0.75 4.29 4.16 1bdfA1 GLU 72 HB2 -0.01 0.04 0.23 -0.04 2.09 2.32 1bdfA1 GLU 72 HB3 -0.01 0.02 0.11 -0.04 1.99 2.06 1bdfA1 GLU 72 HG2 -0.01 -0.01 0.14 -0.04 2.34 2.41 1bdfA1 GLU 72 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 1bdfA1 GLY 73 H -0.01 0.22 0.25 -0.55 8.43 8.34 1bdfA1 GLY 73 HA2 -0.00 -0.11 0.36 -0.51 4.01 3.74 1bdfA1 GLY 73 HA3 -0.00 0.19 0.69 -0.51 4.01 4.37 1bdfA1 VAL 74 H -0.01 0.48 -0.11 -0.55 8.24 8.05 1bdfA1 VAL 74 HA 0.01 0.26 1.12 -0.75 4.13 4.77 1bdfA1 VAL 74 HB -0.01 -0.04 -0.01 -0.04 2.12 2.02 1bdfA1 VAL 74 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.78 1bdfA1 VAL 74 HG23 -0.01 0.01 -0.32 -0.04 0.95 0.59 1bdfA1 GLN 75 H 0.04 0.77 0.30 -0.55 8.47 9.03 1bdfA1 GLN 75 HA -0.00 0.01 0.38 -0.75 4.36 4.00 1bdfA1 GLN 75 HB2 0.01 0.01 0.06 -0.04 2.15 2.20 1bdfA1 GLN 75 HB3 0.09 -0.08 0.16 -0.04 2.02 2.15 1bdfA1 GLN 75 HG2 -0.00 0.01 -0.31 -0.04 2.40 2.05 1bdfA1 GLN 75 HG3 -0.04 -0.01 -0.03 -0.04 2.39 2.28 1bdfA1 GLN 75 HE21 -0.30 0.01 -0.06 -0.04 6.97 6.59 1bdfA1 GLN 75 HE22 -0.13 -0.00 -0.05 -0.04 7.69 7.47 1bdfA1 GLU 76 H 0.04 0.03 -0.04 -0.55 8.60 8.08 1bdfA1 GLU 76 HA 0.00 0.13 0.65 -0.75 4.29 4.32 1bdfA1 GLU 76 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 1bdfA1 GLU 76 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 1bdfA1 GLU 76 HG2 0.00 -0.02 -0.10 -0.04 2.34 2.19 1bdfA1 GLU 76 HG3 0.00 0.14 -0.18 -0.04 2.34 2.26 1bdfA1 ASP 77 H -0.01 0.09 0.19 -0.55 8.40 8.12 1bdfA1 ASP 77 HA -0.03 0.10 0.64 -0.75 4.63 4.59 1bdfA1 ASP 77 HB2 -0.04 0.13 0.21 -0.04 2.71 2.97 1bdfA1 ASP 77 HB3 -0.04 0.08 0.17 -0.04 2.70 2.88 1bdfA1 ILE 78 H -0.03 0.38 0.24 -0.55 8.25 8.30 1bdfA1 ILE 78 HA -0.02 0.05 0.30 -0.75 4.18 3.76 1bdfA1 ILE 78 HB -0.02 0.28 0.17 -0.04 1.89 2.29 1bdfA1 ILE 78 HG12 -0.02 0.01 -0.29 -0.04 1.49 1.15 1bdfA1 ILE 78 HG13 -0.01 -0.01 -0.15 -0.04 1.21 1.00 1bdfA1 ILE 78 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1bdfA1 ILE 78 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 1bdfA1 LEU 79 H -0.01 0.20 -0.19 -0.55 8.37 7.82 1bdfA1 LEU 79 HA -0.02 0.07 0.45 -0.75 4.35 4.10 1bdfA1 LEU 79 HB2 0.00 -0.05 0.08 -0.04 1.64 1.63 1bdfA1 LEU 79 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1bdfA1 LEU 79 HG 0.02 0.19 0.06 -0.04 1.64 1.86 1bdfA1 LEU 79 HD13 0.04 0.00 -0.01 -0.04 0.93 0.91 1bdfA1 LEU 79 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 1bdfA1 GLU 80 H -0.01 0.15 -0.17 -0.55 8.60 8.03 1bdfA1 GLU 80 HA -0.01 0.05 0.34 -0.75 4.29 3.92 1bdfA1 GLU 80 HB2 -0.00 0.14 0.04 -0.04 2.09 2.23 1bdfA1 GLU 80 HB3 -0.00 0.03 -0.00 -0.04 1.99 1.98 1bdfA1 GLU 80 HG2 -0.00 0.05 0.03 -0.04 2.34 2.38 1bdfA1 GLU 80 HG3 -0.00 -0.08 0.08 -0.04 2.34 2.30 1bdfA1 ILE 81 H -0.01 0.30 -0.48 -0.55 8.25 7.50 1bdfA1 ILE 81 HA -0.03 0.20 0.44 -0.75 4.18 4.04 1bdfA1 ILE 81 HB -0.02 0.09 0.06 -0.04 1.89 1.99 1bdfA1 ILE 81 HG12 -0.03 0.09 -0.06 -0.04 1.49 1.46 1bdfA1 ILE 81 HG13 -0.02 0.08 -0.29 -0.04 1.21 0.95 1bdfA1 ILE 81 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.74 1bdfA1 ILE 81 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 1bdfA1 LEU 82 H -0.02 0.51 -0.06 -0.55 8.37 8.25 1bdfA1 LEU 82 HA -0.02 0.02 0.31 -0.75 4.35 3.90 1bdfA1 LEU 82 HB2 -0.02 0.10 0.18 -0.04 1.64 1.85 1bdfA1 LEU 82 HB3 -0.03 -0.02 -0.00 -0.04 1.64 1.55 1bdfA1 LEU 82 HG -0.02 0.18 0.02 -0.04 1.64 1.77 1bdfA1 LEU 82 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.84 1bdfA1 LEU 82 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 1bdfA1 LEU 83 H -0.01 0.51 -0.20 -0.55 8.37 8.11 1bdfA1 LEU 83 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1bdfA1 LEU 83 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.60 1bdfA1 LEU 83 HB3 -0.01 0.11 0.10 -0.04 1.64 1.80 1bdfA1 LEU 83 HG -0.00 0.05 -0.23 -0.04 1.64 1.41 1bdfA1 LEU 83 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1bdfA1 LEU 83 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1bdfA1 ASN 84 H -0.01 0.27 -0.49 -0.55 8.53 7.76 1bdfA1 ASN 84 HA 0.05 0.03 0.55 -0.75 4.76 4.64 1bdfA1 ASN 84 HB2 -0.03 0.14 0.29 -0.04 2.88 3.24 1bdfA1 ASN 84 HB3 -0.07 -0.02 0.10 -0.04 2.79 2.76 1bdfA1 ASN 84 HD21 -0.05 -0.19 -0.21 -0.04 7.03 6.54 1bdfA1 ASN 84 HD22 -0.09 0.36 -0.19 -0.04 7.74 7.78 1bdfA1 LEU 85 H 0.01 0.44 -0.11 -0.55 8.37 8.17 1bdfA1 LEU 85 HA 0.07 0.01 0.34 -0.75 4.35 4.01 1bdfA1 LEU 85 HB2 -0.01 0.08 0.08 -0.04 1.64 1.74 1bdfA1 LEU 85 HB3 -0.01 -0.05 -0.08 -0.04 1.64 1.46 1bdfA1 LEU 85 HG 0.00 0.11 -0.07 -0.04 1.64 1.64 1bdfA1 LEU 85 HD13 -0.01 -0.04 -0.25 -0.04 0.93 0.58 1bdfA1 LEU 85 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.72 1bdfA1 LYS 86 H -0.01 0.28 -0.44 -0.55 8.42 7.69 1bdfA1 LYS 86 HA -0.08 0.08 0.41 -0.75 4.32 3.97 1bdfA1 LYS 86 HB2 -0.05 0.12 0.04 -0.04 1.87 1.94 1bdfA1 LYS 86 HB3 -0.10 -0.01 0.04 -0.04 1.79 1.67 1bdfA1 LYS 86 HG2 -0.08 0.04 0.04 -0.04 1.46 1.42 1bdfA1 LYS 86 HG3 -0.04 0.36 0.19 -0.04 1.46 1.92 1bdfA1 LYS 86 HD2 -0.05 0.02 0.07 -0.04 1.69 1.69 1bdfA1 LYS 86 HD3 -0.08 0.01 0.02 -0.04 1.68 1.58 1bdfA1 LYS 86 HE2 -0.05 -0.27 0.06 -0.04 2.99 2.69 1bdfA1 LYS 86 HE3 -0.04 -0.01 -0.18 -0.04 2.99 2.72 1bdfA1 GLY 87 H 0.01 0.28 -0.45 -0.55 8.43 7.72 1bdfA1 GLY 87 HA2 -0.11 0.10 0.46 -0.51 4.01 3.95 1bdfA1 GLY 87 HA3 -0.06 -0.03 0.28 -0.51 4.01 3.69 1bdfA1 LEU 88 H -0.11 0.42 -0.80 -0.55 8.37 7.33 1bdfA1 LEU 88 HA -0.38 -0.00 0.56 -0.75 4.35 3.77 1bdfA1 LEU 88 HB2 -0.03 0.23 0.11 -0.04 1.64 1.91 1bdfA1 LEU 88 HB3 -0.06 -0.07 0.06 -0.04 1.64 1.53 1bdfA1 LEU 88 HG 0.05 -0.03 -0.08 -0.04 1.64 1.54 1bdfA1 LEU 88 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1bdfA1 LEU 88 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1bdfA1 ALA 89 H -0.21 0.16 0.15 -0.55 8.40 7.95 1bdfA1 ALA 89 HA -0.06 0.22 0.71 -0.75 4.34 4.46 1bdfA1 ALA 89 HB3 -0.07 -0.03 0.11 -0.04 1.41 1.38 1bdfA1 VAL 90 H -0.02 0.39 0.13 -0.55 8.24 8.19 1bdfA1 VAL 90 HA -0.01 0.17 1.01 -0.75 4.13 4.55 1bdfA1 VAL 90 HB -0.00 0.02 -0.10 -0.04 2.12 2.00 1bdfA1 VAL 90 HG13 0.01 -0.00 -0.31 -0.04 0.97 0.62 1bdfA1 VAL 90 HG23 -0.01 -0.01 -0.35 -0.04 0.95 0.53 1bdfA1 ARG 91 H 0.00 0.66 0.26 -0.55 8.46 8.83 1bdfA1 ARG 91 HA 0.01 0.13 0.90 -0.75 4.34 4.63 1bdfA1 ARG 91 HB2 0.01 -0.00 0.04 -0.04 1.90 1.91 1bdfA1 ARG 91 HB3 0.01 -0.05 0.20 -0.04 1.80 1.92 1bdfA1 ARG 91 HG2 0.01 0.01 -0.13 -0.04 1.67 1.52 1bdfA1 ARG 91 HG3 0.01 0.16 0.12 -0.04 1.67 1.92 1bdfA1 ARG 91 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.12 1bdfA1 ARG 91 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 1bdfA1 VAL 92 H 0.01 0.21 0.08 -0.55 8.24 7.99 1bdfA1 VAL 92 HA 0.01 0.20 0.88 -0.75 4.13 4.47 1bdfA1 VAL 92 HB 0.02 0.08 -0.09 -0.04 2.12 2.08 1bdfA1 VAL 92 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 1bdfA1 VAL 92 HG23 0.01 0.00 -0.28 -0.04 0.95 0.65 1bdfA1 GLN 93 H 0.01 0.13 -0.03 -0.55 8.47 8.03 1bdfA1 GLN 93 HA 0.01 0.09 0.26 -0.75 4.36 3.96 1bdfA1 GLN 93 HB2 0.01 0.11 0.15 -0.04 2.15 2.38 1bdfA1 GLN 93 HB3 0.01 -0.18 0.12 -0.04 2.02 1.93 1bdfA1 GLN 93 HG2 0.00 0.07 -0.26 -0.04 2.40 2.17 1bdfA1 GLN 93 HG3 0.00 0.04 -0.03 -0.04 2.39 2.36 1bdfA1 GLN 93 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1bdfA1 GLN 93 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1bdfA1 GLY 94 H 0.00 0.09 -0.14 -0.55 8.43 7.84 1bdfA1 GLY 94 HA2 0.00 0.24 0.71 -0.51 4.01 4.46 1bdfA1 GLY 94 HA3 0.00 0.01 0.40 -0.51 4.01 3.90 1bdfA1 LYS 95 H 0.00 0.40 -0.12 -0.55 8.42 8.15 1bdfA1 LYS 95 HA 0.00 0.14 0.39 -0.75 4.32 4.09 1bdfA1 LYS 95 HB2 0.01 -0.10 -0.14 -0.04 1.87 1.59 1bdfA1 LYS 95 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 1bdfA1 LYS 95 HG2 0.00 0.45 0.22 -0.04 1.46 2.08 1bdfA1 LYS 95 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.34 1bdfA1 LYS 95 HD2 0.00 0.00 0.10 -0.04 1.69 1.75 1bdfA1 LYS 95 HD3 0.01 0.08 0.11 -0.04 1.68 1.84 1bdfA1 LYS 95 HE2 0.00 0.05 0.17 -0.04 2.99 3.17 1bdfA1 LYS 95 HE3 0.00 0.03 0.08 -0.04 2.99 3.06 1bdfA1 ASP 96 H 0.00 0.20 0.13 -0.55 8.40 8.18 1bdfA1 ASP 96 HA 0.00 0.22 0.96 -0.75 4.63 5.06 1bdfA1 ASP 96 HB2 -0.00 0.01 0.09 -0.04 2.71 2.77 1bdfA1 ASP 96 HB3 -0.01 0.09 0.24 -0.04 2.70 2.97 1bdfA1 GLU 97 H 0.01 0.05 -0.12 -0.55 8.60 8.00 1bdfA1 GLU 97 HA 0.03 0.39 0.65 -0.75 4.29 4.60 1bdfA1 GLU 97 HB2 0.02 0.20 -0.02 -0.04 2.09 2.25 1bdfA1 GLU 97 HB3 0.01 -0.09 -0.02 -0.04 1.99 1.85 1bdfA1 GLU 97 HG2 0.01 -0.05 -0.33 -0.04 2.34 1.93 1bdfA1 GLU 97 HG3 0.02 0.05 -0.04 -0.04 2.34 2.33 1bdfA1 VAL 98 H 0.02 0.74 0.30 -0.55 8.24 8.75 1bdfA1 VAL 98 HA 0.01 0.11 0.82 -0.75 4.13 4.31 1bdfA1 VAL 98 HB 0.01 -0.06 -0.20 -0.04 2.12 1.83 1bdfA1 VAL 98 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 1bdfA1 VAL 98 HG23 0.01 0.02 -0.01 -0.04 0.95 0.92 1bdfA1 ILE 99 H 0.01 0.16 0.13 -0.55 8.25 7.99 1bdfA1 ILE 99 HA 0.00 0.21 0.89 -0.75 4.18 4.53 1bdfA1 ILE 99 HB 0.00 -0.03 0.09 -0.04 1.89 1.91 1bdfA1 ILE 99 HG12 0.01 -0.07 -0.11 -0.04 1.49 1.28 1bdfA1 ILE 99 HG13 0.00 0.02 -0.05 -0.04 1.21 1.14 1bdfA1 ILE 99 HG23 -0.00 0.00 -0.25 -0.04 0.93 0.64 1bdfA1 ILE 99 HD13 0.01 0.02 -0.13 -0.04 0.88 0.73 1bdfA1 LEU 100 H -0.00 0.83 0.28 -0.55 8.37 8.93 1bdfA1 LEU 100 HA -0.01 0.16 0.92 -0.75 4.35 4.67 1bdfA1 LEU 100 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1bdfA1 LEU 100 HB3 -0.01 0.04 -0.01 -0.04 1.64 1.61 1bdfA1 LEU 100 HG 0.00 0.06 -0.17 -0.04 1.64 1.49 1bdfA1 LEU 100 HD13 -0.00 0.00 -0.14 -0.04 0.93 0.75 1bdfA1 LEU 100 HD23 0.00 0.03 -0.23 -0.04 0.89 0.64 1bdfA1 THR 101 H -0.02 0.23 0.20 -0.55 8.28 8.14 1bdfA1 THR 101 HA -0.02 0.31 1.16 -0.75 4.39 5.09 1bdfA1 THR 101 HB -0.02 0.01 -0.01 -0.04 4.32 4.26 1bdfA1 THR 101 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.05 1bdfA1 LEU 102 H -0.02 0.69 0.26 -0.55 8.37 8.75 1bdfA1 LEU 102 HA -0.04 0.21 0.95 -0.75 4.35 4.71 1bdfA1 LEU 102 HB2 -0.02 -0.02 -0.20 -0.04 1.64 1.35 1bdfA1 LEU 102 HB3 -0.02 -0.11 0.06 -0.04 1.64 1.53 1bdfA1 LEU 102 HG -0.03 0.00 -0.24 -0.04 1.64 1.34 1bdfA1 LEU 102 HD13 -0.03 -0.02 -0.24 -0.04 0.93 0.59 1bdfA1 LEU 102 HD23 -0.04 0.06 -0.41 -0.04 0.89 0.46 1bdfA1 ASN 103 H -0.04 0.30 0.12 -0.55 8.53 8.36 1bdfA1 ASN 103 HA -0.02 0.24 1.05 -0.75 4.76 5.28 1bdfA1 ASN 103 HB2 -0.02 0.02 0.14 -0.04 2.88 2.98 1bdfA1 ASN 103 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 1bdfA1 ASN 103 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 1bdfA1 ASN 103 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.70 1bdfA1 LYS 104 H -0.02 0.57 0.23 -0.55 8.42 8.64 1bdfA1 LYS 104 HA -0.01 0.10 0.56 -0.75 4.32 4.20 1bdfA1 LYS 104 HB2 -0.03 -0.05 -0.38 -0.04 1.87 1.38 1bdfA1 LYS 104 HB3 -0.02 -0.07 -0.09 -0.04 1.79 1.57 1bdfA1 LYS 104 HG2 -0.02 0.12 0.16 -0.04 1.46 1.69 1bdfA1 LYS 104 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.27 1bdfA1 LYS 104 HD2 -0.02 -0.06 -0.26 -0.04 1.69 1.31 1bdfA1 LYS 104 HD3 -0.01 0.08 -0.28 -0.04 1.68 1.42 1bdfA1 LYS 104 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1bdfA1 LYS 104 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.85 1bdfA1 SER 105 H -0.01 0.26 0.14 -0.55 8.46 8.30 1bdfA1 SER 105 HA -0.01 0.28 1.07 -0.75 4.49 5.08 1bdfA1 SER 105 HB2 -0.00 0.09 -0.03 -0.04 3.95 3.96 1bdfA1 SER 105 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 1bdfA1 GLY 106 H -0.00 0.55 0.22 -0.55 8.43 8.65 1bdfA1 GLY 106 HA2 0.00 -0.01 0.28 -0.51 4.01 3.78 1bdfA1 GLY 106 HA3 0.00 0.16 0.75 -0.51 4.01 4.41 1bdfA1 ILE 107 H 0.01 0.15 0.17 -0.55 8.25 8.03 1bdfA1 ILE 107 HA 0.01 0.40 0.77 -0.75 4.18 4.61 1bdfA1 ILE 107 HB 0.01 -0.07 0.06 -0.04 1.89 1.85 1bdfA1 ILE 107 HG12 0.00 0.17 -0.50 -0.04 1.49 1.12 1bdfA1 ILE 107 HG13 0.00 -0.13 -0.22 -0.04 1.21 0.82 1bdfA1 ILE 107 HG23 0.01 0.03 0.00 -0.04 0.93 0.93 1bdfA1 ILE 107 HD13 0.00 -0.04 0.01 -0.04 0.88 0.81 1bdfA1 GLY 108 H 0.04 0.37 0.18 -0.55 8.43 8.47 1bdfA1 GLY 108 HA2 0.07 -0.02 0.32 -0.51 4.01 3.87 1bdfA1 GLY 108 HA3 0.04 0.24 0.86 -0.51 4.01 4.63 1bdfA1 PRO 109 HA -0.20 0.19 0.58 -0.51 4.44 4.50 1bdfA1 PRO 109 HB2 -0.13 0.01 -0.09 -0.04 2.28 2.02 1bdfA1 PRO 109 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 1bdfA1 PRO 109 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1bdfA1 PRO 109 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 1bdfA1 PRO 109 HD2 0.04 0.16 0.20 -0.04 3.68 4.03 1bdfA1 PRO 109 HD3 0.11 0.09 0.19 -0.04 3.65 3.99 1bdfA1 VAL 110 H -0.20 0.43 -0.04 -0.55 8.24 7.88 1bdfA1 VAL 110 HA -0.06 0.19 0.66 -0.75 4.13 4.17 1bdfA1 VAL 110 HB -0.10 -0.18 0.08 -0.04 2.12 1.88 1bdfA1 VAL 110 HG13 -0.05 0.04 -0.19 -0.04 0.97 0.73 1bdfA1 VAL 110 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.65 1bdfA1 THR 111 H -0.05 0.22 -0.04 -0.55 8.28 7.86 1bdfA1 THR 111 HA -0.10 0.17 0.87 -0.75 4.39 4.57 1bdfA1 THR 111 HB -0.02 0.13 -0.05 -0.04 4.32 4.33 1bdfA1 THR 111 HG23 -0.06 0.01 -0.26 -0.04 1.22 0.88 1bdfA1 ALA 112 H 0.02 0.52 0.19 -0.55 8.40 8.59 1bdfA1 ALA 112 HA 0.02 0.03 0.32 -0.75 4.34 3.95 1bdfA1 ALA 112 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1bdfA1 ALA 113 H 0.00 0.26 -0.33 -0.55 8.40 7.79 1bdfA1 ALA 113 HA 0.01 0.09 0.46 -0.75 4.34 4.15 1bdfA1 ALA 113 HB3 0.01 -0.03 0.01 -0.04 1.41 1.36 1bdfA1 ASP 114 H -0.02 0.44 -0.37 -0.55 8.40 7.91 1bdfA1 ASP 114 HA -0.03 0.12 0.54 -0.75 4.63 4.50 1bdfA1 ASP 114 HB2 -0.03 0.06 -0.06 -0.04 2.71 2.63 1bdfA1 ASP 114 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 1bdfA1 ILE 115 H -0.03 0.25 -0.49 -0.55 8.25 7.43 1bdfA1 ILE 115 HA -0.06 0.02 0.55 -0.75 4.18 3.94 1bdfA1 ILE 115 HB -0.02 0.10 -0.00 -0.04 1.89 1.93 1bdfA1 ILE 115 HG12 -0.02 -0.06 -0.14 -0.04 1.49 1.22 1bdfA1 ILE 115 HG13 -0.01 0.03 0.00 -0.04 1.21 1.19 1bdfA1 ILE 115 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 1bdfA1 ILE 115 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 1bdfA1 THR 116 H -0.10 0.69 0.38 -0.55 8.28 8.71 1bdfA1 THR 116 HA -0.45 0.01 0.43 -0.75 4.39 3.64 1bdfA1 THR 116 HB -0.11 0.01 0.01 -0.04 4.32 4.19 1bdfA1 THR 116 HG23 -0.09 0.03 0.06 -0.04 1.22 1.19 1bdfA1 HIS 117 H -1.20 0.11 0.20 -0.55 8.41 6.98 1bdfA1 HIS 117 HA 0.00 0.06 0.42 -0.75 4.63 4.36 1bdfA1 HIS 117 HB2 0.00 -0.03 0.02 -0.04 3.26 3.21 1bdfA1 HIS 117 HB3 0.00 0.06 0.11 -0.04 3.20 3.32 1bdfA1 HIS 117 HD2 0.00 0.06 0.07 -0.04 6.97 7.06 1bdfA1 HIS 117 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 1bdfA1 ASP 118 H 0.05 0.21 0.25 -0.55 8.40 8.36 1bdfA1 ASP 118 HA 0.05 0.08 0.77 -0.75 4.63 4.78 1bdfA1 ASP 118 HB2 0.02 0.15 0.11 -0.04 2.71 2.95 1bdfA1 ASP 118 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 1bdfA1 GLY 119 H 0.03 0.12 0.13 -0.55 8.43 8.16 1bdfA1 GLY 119 HA2 0.02 0.11 0.27 -0.51 4.01 3.91 1bdfA1 GLY 119 HA3 0.02 -0.01 0.31 -0.51 4.01 3.82 1bdfA1 ASP 120 H 0.02 -0.02 -0.11 -0.55 8.40 7.74 1bdfA1 ASP 120 HA 0.01 0.10 0.46 -0.75 4.63 4.44 1bdfA1 ASP 120 HB2 0.01 -0.03 0.08 -0.04 2.71 2.73 1bdfA1 ASP 120 HB3 0.01 -0.14 0.06 -0.04 2.70 2.58 1bdfA1 VAL 121 H 0.02 -0.08 -0.16 -0.55 8.24 7.46 1bdfA1 VAL 121 HA 0.01 -0.01 0.24 -0.75 4.13 3.62 1bdfA1 VAL 121 HB 0.02 0.02 0.03 -0.04 2.12 2.14 1bdfA1 VAL 121 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 1bdfA1 VAL 121 HG23 0.01 -0.03 -0.06 -0.04 0.95 0.83 1bdfA1 GLU 122 H 0.01 0.42 0.26 -0.55 8.60 8.74 1bdfA1 GLU 122 HA 0.02 0.16 0.84 -0.75 4.29 4.55 1bdfA1 GLU 122 HB2 0.01 0.08 0.11 -0.04 2.09 2.24 1bdfA1 GLU 122 HB3 0.01 0.05 0.28 -0.04 1.99 2.29 1bdfA1 GLU 122 HG2 0.01 -0.05 -0.36 -0.04 2.34 1.90 1bdfA1 GLU 122 HG3 0.01 0.01 0.00 -0.04 2.34 2.33 1bdfA1 ILE 123 H 0.01 0.23 0.03 -0.55 8.25 7.97 1bdfA1 ILE 123 HA 0.00 0.15 0.90 -0.75 4.18 4.48 1bdfA1 ILE 123 HB 0.02 0.02 0.05 -0.04 1.89 1.93 1bdfA1 ILE 123 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 1bdfA1 ILE 123 HG13 0.01 -0.07 -0.35 -0.04 1.21 0.76 1bdfA1 ILE 123 HG23 0.01 0.01 -0.32 -0.04 0.93 0.59 1bdfA1 ILE 123 HD13 0.00 0.03 -0.08 -0.04 0.88 0.79 1bdfA1 VAL 124 H -0.01 0.43 0.14 -0.55 8.24 8.25 1bdfA1 VAL 124 HA 0.00 0.05 0.37 -0.75 4.13 3.79 1bdfA1 VAL 124 HB -0.02 0.15 0.05 -0.04 2.12 2.25 1bdfA1 VAL 124 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.73 1bdfA1 VAL 124 HG23 -0.00 -0.02 -0.23 -0.04 0.95 0.66 1bdfA1 LYS 125 H -0.01 0.20 -0.11 -0.55 8.42 7.94 1bdfA1 LYS 125 HA 0.02 0.24 0.93 -0.75 4.32 4.76 1bdfA1 LYS 125 HB2 -0.00 0.07 -0.05 -0.04 1.87 1.85 1bdfA1 LYS 125 HB3 0.01 0.01 0.20 -0.04 1.79 1.97 1bdfA1 LYS 125 HG2 0.05 -0.19 -0.14 -0.04 1.46 1.14 1bdfA1 LYS 125 HG3 0.03 0.05 0.00 -0.04 1.46 1.50 1bdfA1 LYS 125 HD2 0.03 0.06 -0.02 -0.04 1.69 1.72 1bdfA1 LYS 125 HD3 0.11 -0.01 -0.03 -0.04 1.68 1.71 1bdfA1 LYS 125 HE2 0.05 -0.03 -0.14 -0.04 2.99 2.83 1bdfA1 LYS 125 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.94 1bdfA1 PRO 126 HA 0.03 0.05 0.23 -0.51 4.44 4.25 1bdfA1 PRO 126 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 1bdfA1 PRO 126 HB3 0.02 0.12 0.02 -0.04 2.02 2.15 1bdfA1 PRO 126 HG2 0.02 -0.05 0.04 -0.04 2.03 2.00 1bdfA1 PRO 126 HG3 0.02 0.09 0.04 -0.04 2.03 2.14 1bdfA1 PRO 126 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 1bdfA1 PRO 126 HD3 0.02 0.40 -0.16 -0.04 3.65 3.86 1bdfA1 GLN 127 H 0.03 0.16 -0.34 -0.55 8.47 7.78 1bdfA1 GLN 127 HA 0.01 0.08 0.36 -0.75 4.36 4.06 1bdfA1 GLN 127 HB2 0.02 0.01 0.12 -0.04 2.15 2.26 1bdfA1 GLN 127 HB3 0.02 0.01 0.04 -0.04 2.02 2.04 1bdfA1 GLN 127 HG2 0.04 0.05 -0.24 -0.04 2.40 2.21 1bdfA1 GLN 127 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 1bdfA1 GLN 127 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 1bdfA1 GLN 127 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1bdfA1 HIS 128 H 0.11 0.35 -0.72 -0.55 8.41 7.61 1bdfA1 HIS 128 HA -0.02 0.05 0.51 -0.75 4.63 4.42 1bdfA1 HIS 128 HB2 -0.01 0.01 0.13 -0.04 3.26 3.35 1bdfA1 HIS 128 HB3 -0.02 -0.05 0.17 -0.04 3.20 3.26 1bdfA1 HIS 128 HD2 -0.03 -0.15 -0.22 -0.04 6.97 6.53 1bdfA1 HIS 128 HE1 -0.03 -0.06 -0.01 -0.04 7.75 7.61 1bdfA1 VAL 129 H -0.24 0.17 0.20 -0.55 8.24 7.82 1bdfA1 VAL 129 HA -0.22 0.00 0.48 -0.75 4.13 3.64 1bdfA1 VAL 129 HB -0.20 0.00 0.11 -0.04 2.12 1.99 1bdfA1 VAL 129 HG13 -0.41 -0.01 -0.21 -0.04 0.97 0.30 1bdfA1 VAL 129 HG23 -0.09 0.02 0.02 -0.04 0.95 0.86 1bdfA1 ILE 130 H -0.20 0.65 0.44 -0.55 8.25 8.59 1bdfA1 ILE 130 HA -0.17 0.19 0.75 -0.75 4.18 4.19 1bdfA1 ILE 130 HB -0.08 0.05 -0.05 -0.04 1.89 1.77 1bdfA1 ILE 130 HG12 0.04 0.07 -0.27 -0.04 1.49 1.28 1bdfA1 ILE 130 HG13 -0.04 0.05 -0.26 -0.04 1.21 0.93 1bdfA1 ILE 130 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.64 1bdfA1 ILE 130 HD13 0.02 -0.01 -0.23 -0.04 0.88 0.61 1bdfA1 CYS 131 H -0.22 0.39 0.26 -0.55 8.50 8.38 1bdfA1 CYS 131 HA -0.11 0.18 0.73 -0.75 4.58 4.62 1bdfA1 CYS 131 HB2 -0.09 0.03 -0.16 -0.04 2.97 2.71 1bdfA1 CYS 131 HB3 -0.07 -0.01 -0.19 -0.04 2.97 2.65 1bdfA1 HIS 132 H 0.00 0.20 -0.03 -0.55 8.41 8.04 1bdfA1 HIS 132 HA -0.02 0.23 0.55 -0.75 4.63 4.63 1bdfA1 HIS 132 HB2 -0.03 -0.14 0.03 -0.04 3.26 3.08 1bdfA1 HIS 132 HB3 -0.02 0.05 -0.07 -0.04 3.20 3.11 1bdfA1 HIS 132 HD2 -0.02 -0.03 -0.17 -0.04 6.97 6.70 1bdfA1 HIS 132 HE1 -0.04 0.02 -0.10 -0.04 7.75 7.59 1bdfA1 LEU 133 H 0.04 0.55 0.08 -0.55 8.37 8.50 1bdfA1 LEU 133 HA 0.02 0.23 0.96 -0.75 4.35 4.80 1bdfA1 LEU 133 HB2 0.01 0.11 0.05 -0.04 1.64 1.77 1bdfA1 LEU 133 HB3 0.01 0.10 0.05 -0.04 1.64 1.75 1bdfA1 LEU 133 HG -0.01 -0.17 -0.16 -0.04 1.64 1.26 1bdfA1 LEU 133 HD13 -0.01 0.04 -0.22 -0.04 0.93 0.71 1bdfA1 LEU 133 HD23 -0.00 -0.04 -0.24 -0.04 0.89 0.57 1bdfA1 THR 134 H 0.01 0.39 0.12 -0.55 8.28 8.26 1bdfA1 THR 134 HA 0.01 0.07 0.53 -0.75 4.39 4.24 1bdfA1 THR 134 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 1bdfA1 THR 134 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 1bdfA1 ASP 135 H 0.00 0.03 0.13 -0.55 8.40 8.01 1bdfA1 ASP 135 HA -0.00 0.22 0.78 -0.75 4.63 4.88 1bdfA1 ASP 135 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 1bdfA1 ASP 135 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 1bdfA1 GLU 136 H -0.00 0.16 0.12 -0.55 8.60 8.33 1bdfA1 GLU 136 HA 0.00 0.23 0.40 -0.75 4.29 4.17 1bdfA1 GLU 136 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 1bdfA1 GLU 136 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1bdfA1 GLU 136 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 1bdfA1 GLU 136 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.25 1bdfA1 ASN 137 H -0.00 -0.03 -0.43 -0.55 8.53 7.53 1bdfA1 ASN 137 HA -0.00 0.23 0.77 -0.75 4.76 5.01 1bdfA1 ASN 137 HB2 -0.00 -0.07 -0.01 -0.04 2.88 2.76 1bdfA1 ASN 137 HB3 -0.00 0.03 0.11 -0.04 2.79 2.89 1bdfA1 ASN 137 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.95 1bdfA1 ASN 137 HD22 -0.00 -0.05 -0.05 -0.04 7.74 7.60 1bdfA1 ALA 138 H -0.00 0.31 -0.28 -0.55 8.40 7.88 1bdfA1 ALA 138 HA -0.00 0.11 0.69 -0.75 4.34 4.38 1bdfA1 ALA 138 HB3 -0.00 0.02 0.17 -0.04 1.41 1.56 1bdfA1 SER 139 H -0.00 0.27 0.22 -0.55 8.46 8.40 1bdfA1 SER 139 HA -0.01 0.27 0.71 -0.75 4.49 4.71 1bdfA1 SER 139 HB2 -0.01 -0.00 -0.12 -0.04 3.95 3.78 1bdfA1 SER 139 HB3 -0.00 0.06 -0.26 -0.04 3.93 3.68 1bdfA1 ILE 140 H -0.01 0.57 0.29 -0.55 8.25 8.55 1bdfA1 ILE 140 HA -0.01 0.20 0.96 -0.75 4.18 4.57 1bdfA1 ILE 140 HB -0.02 0.02 -0.17 -0.04 1.89 1.68 1bdfA1 ILE 140 HG12 -0.02 -0.01 -0.11 -0.04 1.49 1.31 1bdfA1 ILE 140 HG13 -0.02 0.04 0.05 -0.04 1.21 1.23 1bdfA1 ILE 140 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.78 1bdfA1 ILE 140 HD13 -0.03 -0.01 -0.17 -0.04 0.88 0.62 1bdfA1 SER 141 H -0.01 0.20 0.12 -0.55 8.46 8.22 1bdfA1 SER 141 HA -0.01 0.36 0.95 -0.75 4.49 5.03 1bdfA1 SER 141 HB2 -0.01 0.02 -0.08 -0.04 3.95 3.83 1bdfA1 SER 141 HB3 -0.01 -0.05 0.17 -0.04 3.93 4.00 1bdfA1 MET 142 H -0.02 0.56 0.25 -0.55 8.47 8.71 1bdfA1 MET 142 HA -0.01 0.39 1.04 -0.75 4.52 5.19 1bdfA1 MET 142 HB2 -0.01 -0.02 -0.25 -0.04 2.15 1.82 1bdfA1 MET 142 HB3 -0.01 -0.07 -0.18 -0.04 2.03 1.72 1bdfA1 MET 142 HG2 -0.02 0.05 -0.08 -0.04 2.63 2.54 1bdfA1 MET 142 HG3 -0.02 -0.03 -0.17 -0.04 2.56 2.30 1bdfA1 MET 142 HE3 -0.02 0.01 -0.20 -0.04 2.10 1.84 1bdfA1 ARG 143 H -0.01 0.43 0.20 -0.55 8.46 8.53 1bdfA1 ARG 143 HA -0.01 0.36 1.01 -0.75 4.34 4.94 1bdfA1 ARG 143 HB2 -0.00 -0.05 0.17 -0.04 1.90 1.98 1bdfA1 ARG 143 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.76 1bdfA1 ARG 143 HG2 -0.00 0.01 -0.06 -0.04 1.67 1.57 1bdfA1 ARG 143 HG3 -0.01 0.00 -0.20 -0.04 1.67 1.42 1bdfA1 ARG 143 HD2 -0.01 0.06 0.12 -0.04 3.22 3.34 1bdfA1 ARG 143 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1bdfA1 ILE 144 H -0.01 0.73 0.24 -0.55 8.25 8.66 1bdfA1 ILE 144 HA -0.01 0.13 0.90 -0.75 4.18 4.44 1bdfA1 ILE 144 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 1bdfA1 ILE 144 HG12 -0.01 -0.01 -0.17 -0.04 1.49 1.26 1bdfA1 ILE 144 HG13 -0.01 -0.03 -0.22 -0.04 1.21 0.91 1bdfA1 ILE 144 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1bdfA1 ILE 144 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1bdfA1 LYS 145 H -0.00 0.73 0.34 -0.55 8.42 8.93 1bdfA1 LYS 145 HA 0.01 0.14 0.87 -0.75 4.32 4.58 1bdfA1 LYS 145 HB2 0.01 -0.00 0.01 -0.04 1.87 1.84 1bdfA1 LYS 145 HB3 0.01 -0.13 0.24 -0.04 1.79 1.87 1bdfA1 LYS 145 HG2 0.02 -0.01 -0.29 -0.04 1.46 1.14 1bdfA1 LYS 145 HG3 0.02 0.02 -0.08 -0.04 1.46 1.37 1bdfA1 LYS 145 HD2 0.01 -0.01 -0.04 -0.04 1.69 1.61 1bdfA1 LYS 145 HD3 0.02 0.04 -0.08 -0.04 1.68 1.62 1bdfA1 LYS 145 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1bdfA1 LYS 145 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1bdfA1 VAL 146 H 0.01 0.67 0.36 -0.55 8.24 8.74 1bdfA1 VAL 146 HA 0.02 0.24 0.80 -0.75 4.13 4.44 1bdfA1 VAL 146 HB 0.02 -0.08 0.08 -0.04 2.12 2.09 1bdfA1 VAL 146 HG13 0.02 -0.01 -0.28 -0.04 0.97 0.66 1bdfA1 VAL 146 HG23 0.00 0.03 -0.24 -0.04 0.95 0.70 1bdfA1 GLN 147 H 0.10 0.84 0.32 -0.55 8.47 9.17 1bdfA1 GLN 147 HA 0.06 0.13 0.87 -0.75 4.36 4.68 1bdfA1 GLN 147 HB2 0.19 0.01 0.05 -0.04 2.15 2.36 1bdfA1 GLN 147 HB3 0.10 0.15 0.09 -0.04 2.02 2.32 1bdfA1 GLN 147 HG2 0.04 0.13 0.20 -0.04 2.40 2.73 1bdfA1 GLN 147 HG3 0.05 -0.17 -0.33 -0.04 2.39 1.91 1bdfA1 GLN 147 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.94 1bdfA1 GLN 147 HE22 0.03 0.04 0.04 -0.04 7.69 7.76 1bdfA1 ARG 148 H 0.03 0.36 0.18 -0.55 8.46 8.47 1bdfA1 ARG 148 HA 0.04 0.16 0.63 -0.75 4.34 4.42 1bdfA1 ARG 148 HB2 0.01 0.02 0.12 -0.04 1.90 2.00 1bdfA1 ARG 148 HB3 -0.03 -0.06 0.20 -0.04 1.80 1.87 1bdfA1 ARG 148 HG2 -0.04 -0.05 -0.07 -0.04 1.67 1.47 1bdfA1 ARG 148 HG3 -0.05 0.14 -0.08 -0.04 1.67 1.64 1bdfA1 ARG 148 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1bdfA1 ARG 148 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.09 1bdfA1 GLY 149 H -0.18 0.55 0.09 -0.55 8.43 8.35 1bdfA1 GLY 149 HA2 -0.35 0.03 0.48 -0.51 4.01 3.65 1bdfA1 GLY 149 HA3 -1.22 0.01 0.29 -0.51 4.01 2.59 1bdfA1 ARG 150 H -0.38 0.17 0.15 -0.55 8.46 7.85 1bdfA1 ARG 150 HA -0.02 0.39 0.88 -0.75 4.34 4.84 1bdfA1 ARG 150 HB2 -0.08 -0.12 0.00 -0.04 1.90 1.67 1bdfA1 ARG 150 HB3 -0.03 0.04 -0.07 -0.04 1.80 1.70 1bdfA1 ARG 150 HG2 -0.03 0.16 -0.33 -0.04 1.67 1.43 1bdfA1 ARG 150 HG3 -0.06 -0.01 -0.32 -0.04 1.67 1.24 1bdfA1 ARG 150 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 1bdfA1 ARG 150 HD3 -0.03 0.05 -0.04 -0.04 3.22 3.15 1bdfA1 GLY 151 H 0.05 0.29 0.10 -0.55 8.43 8.33 1bdfA1 GLY 151 HA2 -0.05 0.03 0.38 -0.51 4.01 3.86 1bdfA1 GLY 151 HA3 0.03 0.08 0.40 -0.51 4.01 4.02 1bdfA1 TYR 152 H 0.03 0.14 0.19 -0.55 8.29 8.10 1bdfA1 TYR 152 HA 0.04 0.23 1.00 -0.75 4.56 5.07 1bdfA1 TYR 152 HB2 0.02 -0.03 0.25 -0.04 3.06 3.26 1bdfA1 TYR 152 HB3 0.01 -0.01 0.06 -0.04 2.98 2.99 1bdfA1 TYR 152 HD2 0.02 -0.03 -0.19 -0.04 7.15 6.92 1bdfA1 TYR 152 HE2 0.01 0.06 -0.09 -0.04 6.85 6.79 1bdfA1 VAL 153 H 0.15 0.47 0.23 -0.55 8.24 8.55 1bdfA1 VAL 153 HA 0.11 0.15 0.97 -0.75 4.13 4.60 1bdfA1 VAL 153 HB 0.32 -0.02 0.21 -0.04 2.12 2.59 1bdfA1 VAL 153 HG13 0.11 0.00 -0.01 -0.04 0.97 1.03 1bdfA1 VAL 153 HG23 0.22 0.02 -0.13 -0.04 0.95 1.03 1bdfA1 PRO 154 HA -0.02 -0.01 0.40 -0.51 4.44 4.30 1bdfA1 PRO 154 HB2 0.02 -0.05 0.00 -0.04 2.28 2.21 1bdfA1 PRO 154 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1bdfA1 PRO 154 HG2 0.04 0.06 0.06 -0.04 2.03 2.14 1bdfA1 PRO 154 HG3 0.03 0.05 0.03 -0.04 2.03 2.10 1bdfA1 PRO 154 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1bdfA1 PRO 154 HD3 0.09 0.48 -0.13 -0.04 3.65 4.06 1bdfA1 ALA 155 H -0.02 0.12 0.15 -0.55 8.40 8.10 1bdfA1 ALA 155 HA -0.01 0.27 0.37 -0.75 4.34 4.21 1bdfA1 ALA 155 HB3 -0.02 0.00 -0.10 -0.04 1.41 1.25 1bdfA1 SER 156 H 0.00 0.06 -0.17 -0.55 8.46 7.81 1bdfA1 SER 156 HA 0.01 0.21 0.49 -0.75 4.49 4.45 1bdfA1 SER 156 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1bdfA1 SER 156 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1bdfA1 THR 157 H 0.02 0.36 -0.69 -0.55 8.28 7.41 1bdfA1 THR 157 HA 0.02 0.09 0.51 -0.75 4.39 4.26 1bdfA1 ARG 158 H 0.01 -0.13 -0.71 -0.55 8.46 7.08 1bdfA1 ARG 158 HA 0.02 0.14 0.67 -0.75 4.34 4.41 1bdfA1 ILE 159 H 0.01 0.08 0.04 -0.55 8.25 7.84 1bdfA1 ILE 159 HA 0.01 0.21 0.54 -0.75 4.18 4.18 1bdfA1 GLU 165 HA 0.00 -0.06 0.18 -0.75 4.29 3.66 1bdfA1 ARG 166 H 0.01 0.07 0.08 -0.55 8.46 8.06 1bdfA1 ARG 166 HA 0.01 0.14 0.79 -0.75 4.34 4.52 1bdfA1 PRO 167 HA 0.03 0.10 0.91 -0.51 4.44 4.97 1bdfA1 ILE 168 H 0.02 0.02 -0.07 -0.55 8.25 7.67 1bdfA1 ILE 168 HA 0.01 0.16 0.39 -0.75 4.18 3.99 1bdfA1 ILE 168 HB 0.01 -0.04 0.07 -0.04 1.89 1.89 1bdfA1 ILE 168 HG12 0.01 0.02 -0.05 -0.04 1.49 1.43 1bdfA1 ILE 168 HG13 0.01 0.10 -0.15 -0.04 1.21 1.13 1bdfA1 ILE 168 HG23 0.01 -0.00 0.05 -0.04 0.93 0.94 1bdfA1 ILE 168 HD13 0.02 -0.02 -0.22 -0.04 0.88 0.62 1bdfA1 GLY 169 H 0.01 0.07 0.07 -0.55 8.43 8.04 1bdfA1 GLY 169 HA2 0.01 0.11 0.57 -0.51 4.01 4.19 1bdfA1 GLY 169 HA3 0.01 -0.03 0.40 -0.51 4.01 3.87 1bdfA1 ARG 170 H 0.01 0.18 0.18 -0.55 8.46 8.27 1bdfA1 ARG 170 HA 0.01 0.04 0.28 -0.75 4.34 3.92 1bdfA1 ARG 170 HB2 0.00 -0.19 0.19 -0.04 1.90 1.86 1bdfA1 ARG 170 HB3 0.01 0.40 0.29 -0.04 1.80 2.46 1bdfA1 ARG 170 HG2 0.00 -0.11 0.04 -0.04 1.67 1.56 1bdfA1 ARG 170 HG3 -0.00 -0.16 0.08 -0.04 1.67 1.55 1bdfA1 ARG 170 HD2 0.00 -0.22 -0.15 -0.04 3.22 2.81 1bdfA1 ARG 170 HD3 0.01 0.36 0.14 -0.04 3.22 3.68 1bdfA1 LEU 171 H -0.02 0.13 0.13 -0.55 8.37 8.06 1bdfA1 LEU 171 HA -0.05 -0.08 0.48 -0.75 4.35 3.95 1bdfA1 LEU 171 HB2 -0.02 0.06 -0.13 -0.04 1.64 1.51 1bdfA1 LEU 171 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 1bdfA1 LEU 171 HG -0.02 0.00 -0.03 -0.04 1.64 1.56 1bdfA1 LEU 171 HD13 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1bdfA1 LEU 171 HD23 -0.05 -0.00 -0.19 -0.04 0.89 0.60 1bdfA1 LEU 172 H -0.04 0.13 0.22 -0.55 8.37 8.13 1bdfA1 LEU 172 HA -0.02 0.26 1.02 -0.75 4.35 4.85 1bdfA1 LEU 172 HB2 -0.03 -0.12 0.07 -0.04 1.64 1.53 1bdfA1 LEU 172 HB3 -0.02 0.13 0.07 -0.04 1.64 1.78 1bdfA1 LEU 172 HG -0.02 -0.13 -0.16 -0.04 1.64 1.29 1bdfA1 LEU 172 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1bdfA1 LEU 172 HD23 -0.00 0.06 -0.00 -0.04 0.89 0.90 1bdfA1 VAL 173 H -0.04 0.73 0.10 -0.55 8.24 8.49 1bdfA1 VAL 173 HA -0.04 0.03 0.88 -0.75 4.13 4.24 1bdfA1 VAL 173 HB -0.04 -0.09 -0.19 -0.04 2.12 1.77 1bdfA1 VAL 173 HG13 -0.04 0.02 -0.50 -0.04 0.97 0.40 1bdfA1 VAL 173 HG23 -0.06 0.04 -0.21 -0.04 0.95 0.67 1bdfA1 ASP 174 H -0.06 0.05 0.10 -0.55 8.40 7.95 1bdfA1 ASP 174 HA -0.07 -0.07 0.45 -0.75 4.63 4.19 1bdfA1 ASP 174 HB2 -0.09 0.05 0.10 -0.04 2.71 2.73 1bdfA1 ASP 174 HB3 -0.09 0.07 -0.07 -0.04 2.70 2.57 1bdfA1 ALA 175 H -0.12 0.36 0.13 -0.55 8.40 8.22 1bdfA1 ALA 175 HA -0.31 0.19 0.70 -0.75 4.34 4.17 1bdfA1 ALA 175 HB3 -0.67 0.06 0.05 -0.04 1.41 0.81 1bdfA1 CYS 176 H -0.29 0.31 0.03 -0.55 8.50 8.01 1bdfA1 CYS 176 HA -0.27 0.04 0.77 -0.75 4.58 4.37 1bdfA1 CYS 176 HB2 -0.25 0.11 0.17 -0.04 2.97 2.96 1bdfA1 CYS 176 HB3 -0.56 0.01 0.06 -0.04 2.97 2.44 1bdfA1 TYR 177 H 0.15 0.38 -0.25 -0.55 8.29 8.02 1bdfA1 TYR 177 HA 0.05 0.07 0.11 -0.75 4.56 4.04 1bdfA1 TYR 177 HB2 0.09 0.12 -0.28 -0.04 3.06 2.95 1bdfA1 TYR 177 HB3 0.05 0.29 -0.36 -0.04 2.98 2.91 1bdfA1 TYR 177 HD2 0.05 0.29 -0.10 -0.04 7.15 7.34 1bdfA1 TYR 177 HE2 0.02 0.02 -0.13 -0.04 6.85 6.71 1bdfA1 SER 178 H 0.35 -0.07 -0.34 -0.55 8.46 7.86 1bdfA1 SER 178 HA 0.09 0.24 0.38 -0.75 4.49 4.44 1bdfA1 SER 178 HB2 -0.09 -0.08 0.08 -0.04 3.95 3.81 1bdfA1 SER 178 HB3 0.18 -0.05 0.00 -0.04 3.93 4.03 1bdfA1 PRO 179 HA 0.05 0.09 0.38 -0.51 4.44 4.45 1bdfA1 PRO 179 HB2 0.02 -0.07 -0.15 -0.04 2.28 2.05 1bdfA1 PRO 179 HB3 0.03 -0.08 -0.03 -0.04 2.02 1.90 1bdfA1 PRO 179 HG2 0.03 -0.12 -0.27 -0.04 2.03 1.62 1bdfA1 PRO 179 HG3 0.05 0.05 -0.19 -0.04 2.03 1.91 1bdfA1 PRO 179 HD2 0.03 -0.09 -0.08 -0.04 3.68 3.50 1bdfA1 PRO 179 HD3 0.07 0.85 -0.22 -0.04 3.65 4.31 1bdfA1 VAL 180 H 0.04 0.20 -0.53 -0.55 8.24 7.40 1bdfA1 VAL 180 HA 0.02 0.01 0.94 -0.75 4.13 4.35 1bdfA1 VAL 180 HB 0.00 0.18 -0.06 -0.04 2.12 2.20 1bdfA1 VAL 180 HG13 0.00 -0.03 -0.36 -0.04 0.97 0.54 1bdfA1 VAL 180 HG23 0.00 -0.05 -0.23 -0.04 0.95 0.63 1bdfA1 GLU 181 H 0.03 0.43 0.30 -0.55 8.60 8.81 1bdfA1 GLU 181 HA 0.07 0.16 0.66 -0.75 4.29 4.43 1bdfA1 GLU 181 HB2 0.05 0.20 0.16 -0.04 2.09 2.46 1bdfA1 GLU 181 HB3 0.05 -0.07 -0.08 -0.04 1.99 1.86 1bdfA1 GLU 181 HG2 0.06 -0.05 -0.06 -0.04 2.34 2.25 1bdfA1 GLU 181 HG3 0.10 0.04 -0.08 -0.04 2.34 2.36 1bdfA1 ARG 182 H 0.02 0.32 0.29 -0.55 8.46 8.54 1bdfA1 ARG 182 HA 0.02 0.20 0.70 -0.75 4.34 4.51 1bdfA1 ARG 182 HB2 0.04 -0.06 -0.02 -0.04 1.90 1.82 1bdfA1 ARG 182 HB3 0.03 0.02 0.10 -0.04 1.80 1.91 1bdfA1 ARG 182 HG2 0.04 0.30 -0.71 -0.04 1.67 1.25 1bdfA1 ARG 182 HG3 0.05 -0.05 -0.18 -0.04 1.67 1.45 1bdfA1 ARG 182 HD2 0.03 0.04 -0.01 -0.04 3.22 3.24 1bdfA1 ARG 182 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 1bdfA1 ILE 183 H 0.02 0.28 0.19 -0.55 8.25 8.18 1bdfA1 ILE 183 HA 0.01 0.27 0.97 -0.75 4.18 4.67 1bdfA1 ILE 183 HB 0.03 0.04 0.05 -0.04 1.89 1.97 1bdfA1 ILE 183 HG12 0.00 -0.02 -0.52 -0.04 1.49 0.91 1bdfA1 ILE 183 HG13 0.01 -0.04 -0.16 -0.04 1.21 0.97 1bdfA1 ILE 183 HG23 0.05 -0.03 -0.11 -0.04 0.93 0.80 1bdfA1 ILE 183 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.80 1bdfA1 ALA 184 H 0.03 0.56 0.37 -0.55 8.40 8.82 1bdfA1 ALA 184 HA 0.03 0.12 0.74 -0.75 4.34 4.48 1bdfA1 ALA 184 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1bdfA1 TYR 185 H -0.14 0.27 0.24 -0.55 8.29 8.10 1bdfA1 TYR 185 HA -0.02 0.37 0.87 -0.75 4.56 5.02 1bdfA1 TYR 185 HB2 -0.04 -0.01 0.02 -0.04 3.06 3.00 1bdfA1 TYR 185 HB3 -0.02 0.02 -0.12 -0.04 2.98 2.82 1bdfA1 TYR 185 HD2 -0.06 0.01 -0.28 -0.04 7.15 6.78 1bdfA1 TYR 185 HE2 -0.09 -0.03 -0.18 -0.04 6.85 6.52 1bdfA1 ASN 186 H 0.10 0.58 0.35 -0.55 8.53 9.02 1bdfA1 ASN 186 HA -0.11 0.11 0.79 -0.75 4.76 4.80 1bdfA1 ASN 186 HB2 0.00 0.04 0.10 -0.04 2.88 2.99 1bdfA1 ASN 186 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.74 1bdfA1 ASN 186 HD21 -0.02 0.03 -0.13 -0.04 7.03 6.86 1bdfA1 ASN 186 HD22 -0.00 0.02 -0.16 -0.04 7.74 7.56 1bdfA1 VAL 187 H -0.05 0.11 0.16 -0.55 8.24 7.91 1bdfA1 VAL 187 HA -0.03 0.20 0.93 -0.75 4.13 4.48 1bdfA1 VAL 187 HB -0.12 0.02 0.07 -0.04 2.12 2.05 1bdfA1 VAL 187 HG13 -0.04 -0.02 -0.10 -0.04 0.97 0.77 1bdfA1 VAL 187 HG23 -0.75 -0.01 -0.18 -0.04 0.95 -0.03 1bdfA1 GLU 188 H 0.00 -0.04 0.07 -0.55 8.60 8.08 1bdfA1 GLU 188 HA 0.02 -0.07 0.44 -0.75 4.29 3.92 1bdfA1 GLU 188 HB2 0.01 0.16 -0.22 -0.04 2.09 1.99 1bdfA1 GLU 188 HB3 0.01 0.11 -0.12 -0.04 1.99 1.95 1bdfA1 GLU 188 HG2 0.01 -0.00 0.03 -0.04 2.34 2.34 1bdfA1 GLU 188 HG3 0.00 -0.14 -0.12 -0.04 2.34 2.05 1bdfA1 ALA 189 H 0.02 0.05 0.15 -0.55 8.40 8.07 1bdfA1 ALA 189 HA 0.02 -0.00 0.50 -0.75 4.34 4.10 1bdfA1 ALA 189 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 1bdfA1 ALA 190 H 0.02 0.22 0.47 -0.55 8.40 8.56 1bdfA1 ALA 190 HA 0.01 0.07 0.56 -0.75 4.34 4.23 1bdfA1 ALA 190 HB3 0.01 -0.01 -0.33 -0.04 1.41 1.03 1bdfA1 ARG 191 H 0.01 0.12 0.03 -0.55 8.46 8.07 1bdfA1 ARG 191 HA 0.01 0.29 0.82 -0.75 4.34 4.71 1bdfA1 ARG 191 HB2 0.01 -0.04 0.06 -0.04 1.90 1.88 1bdfA1 ARG 191 HB3 0.01 0.01 0.14 -0.04 1.80 1.92 1bdfA1 ARG 191 HG2 0.01 0.05 -0.29 -0.04 1.67 1.41 1bdfA1 ARG 191 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 1bdfA1 ARG 191 HD2 0.01 0.17 -0.03 -0.04 3.22 3.33 1bdfA1 ARG 191 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 1bdfA1 VAL 192 H 0.01 0.04 -0.36 -0.55 8.24 7.38 1bdfA1 VAL 192 HA 0.01 -0.00 0.29 -0.75 4.13 3.67 1bdfA1 VAL 192 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 1bdfA1 VAL 192 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1bdfA1 VAL 192 HG23 0.00 0.00 -0.07 -0.04 0.95 0.85 1bdfA1 GLU 193 H 0.00 0.08 0.13 -0.55 8.60 8.27 1bdfA1 GLU 193 HA 0.01 0.21 0.45 -0.75 4.29 4.20 1bdfA1 GLU 193 HB2 0.00 -0.04 0.18 -0.04 2.09 2.19 1bdfA1 GLU 193 HB3 0.00 0.02 0.20 -0.04 1.99 2.18 1bdfA1 GLU 193 HG2 0.00 0.03 0.05 -0.04 2.34 2.39 1bdfA1 GLU 193 HG3 0.00 0.06 0.09 -0.04 2.34 2.45 1bdfA1 GLN 194 H 0.01 0.45 -0.38 -0.55 8.47 7.99 1bdfA1 GLN 194 HA 0.00 0.18 0.84 -0.75 4.36 4.63 1bdfA1 GLN 194 HB2 0.00 0.00 -0.14 -0.04 2.15 1.97 1bdfA1 GLN 194 HB3 0.01 -0.15 0.02 -0.04 2.02 1.86 1bdfA1 GLN 194 HG2 0.01 0.03 -0.26 -0.04 2.40 2.13 1bdfA1 GLN 194 HG3 0.00 0.03 -0.03 -0.04 2.39 2.35 1bdfA1 GLN 194 HE21 0.01 -0.01 -0.06 -0.04 6.97 6.86 1bdfA1 GLN 194 HE22 0.00 0.03 -0.07 -0.04 7.69 7.61 1bdfA1 ARG 195 H 0.01 0.03 0.01 -0.55 8.46 7.96 1bdfA1 ARG 195 HA 0.01 0.25 0.81 -0.75 4.34 4.66 1bdfA1 ARG 195 HB2 0.02 -0.18 0.13 -0.04 1.90 1.83 1bdfA1 ARG 195 HB3 0.02 0.06 0.12 -0.04 1.80 1.95 1bdfA1 ARG 195 HG2 0.01 0.04 -0.24 -0.04 1.67 1.44 1bdfA1 ARG 195 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.57 1bdfA1 ARG 195 HD2 0.02 0.06 -0.03 -0.04 3.22 3.22 1bdfA1 ARG 195 HD3 0.02 0.02 -0.05 -0.04 3.22 3.16 1bdfA1 THR 196 H 0.02 -0.07 0.16 -0.55 8.28 7.84 1bdfA1 THR 196 HA 0.02 0.31 0.93 -0.75 4.39 4.89 1bdfA1 THR 196 HB 0.01 0.11 -0.19 -0.04 4.32 4.21 1bdfA1 THR 196 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 1bdfA1 ASP 197 H 0.03 -0.01 0.12 -0.55 8.40 7.99 1bdfA1 ASP 197 HA 0.03 0.24 0.90 -0.75 4.63 5.05 1bdfA1 ASP 197 HB2 0.03 -0.00 0.16 -0.04 2.71 2.86 1bdfA1 ASP 197 HB3 0.05 -0.03 0.31 -0.04 2.70 2.99 1bdfA1 LEU 198 H 0.03 0.57 -0.19 -0.55 8.37 8.23 1bdfA1 LEU 198 HA 0.05 0.13 0.81 -0.75 4.35 4.58 1bdfA1 LEU 198 HB2 0.02 0.02 -0.13 -0.04 1.64 1.51 1bdfA1 LEU 198 HB3 0.02 0.07 0.02 -0.04 1.64 1.70 1bdfA1 LEU 198 HG 0.03 -0.15 -0.53 -0.04 1.64 0.95 1bdfA1 LEU 198 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.77 1bdfA1 LEU 198 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 1bdfA1 ASP 199 H 0.04 0.78 0.34 -0.55 8.40 9.01 1bdfA1 ASP 199 HA 0.02 -0.12 1.08 -0.75 4.63 4.86 1bdfA1 ASP 199 HB2 0.04 -0.09 -0.00 -0.04 2.71 2.61 1bdfA1 ASP 199 HB3 0.02 0.32 0.10 -0.04 2.70 3.09 1bdfA1 LYS 200 H 0.01 0.97 0.41 -0.55 8.42 9.26 1bdfA1 LYS 200 HA 0.00 0.26 0.91 -0.75 4.32 4.74 1bdfA1 LYS 200 HB2 0.00 -0.02 -0.05 -0.04 1.87 1.76 1bdfA1 LYS 200 HB3 0.01 -0.11 -0.06 -0.04 1.79 1.58 1bdfA1 LYS 200 HG2 0.01 0.22 -0.16 -0.04 1.46 1.49 1bdfA1 LYS 200 HG3 0.01 -0.04 -0.13 -0.04 1.46 1.26 1bdfA1 LYS 200 HD2 0.01 -0.03 -0.14 -0.04 1.69 1.48 1bdfA1 LYS 200 HD3 0.01 -0.13 -0.08 -0.04 1.68 1.44 1bdfA1 LYS 200 HE2 0.01 0.14 -0.20 -0.04 2.99 2.90 1bdfA1 LYS 200 HE3 0.01 -0.05 -0.15 -0.04 2.99 2.77 1bdfA1 LEU 201 H -0.01 0.41 0.26 -0.55 8.37 8.50 1bdfA1 LEU 201 HA 0.01 0.21 0.96 -0.75 4.35 4.78 1bdfA1 LEU 201 HB2 -0.03 -0.08 0.13 -0.04 1.64 1.61 1bdfA1 LEU 201 HB3 -0.02 -0.03 0.22 -0.04 1.64 1.76 1bdfA1 LEU 201 HG -0.02 -0.03 -0.25 -0.04 1.64 1.29 1bdfA1 LEU 201 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.78 1bdfA1 LEU 201 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1bdfA1 VAL 202 H 0.04 0.80 0.38 -0.55 8.24 8.90 1bdfA1 VAL 202 HA 0.02 0.26 1.08 -0.75 4.13 4.74 1bdfA1 VAL 202 HB 0.02 -0.11 0.19 -0.04 2.12 2.18 1bdfA1 VAL 202 HG13 0.02 -0.01 -0.23 -0.04 0.97 0.71 1bdfA1 VAL 202 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 1bdfA1 ILE 203 H 0.01 0.65 0.27 -0.55 8.25 8.64 1bdfA1 ILE 203 HA 0.07 0.21 1.07 -0.75 4.18 4.78 1bdfA1 ILE 203 HB -0.00 -0.10 0.15 -0.04 1.89 1.89 1bdfA1 ILE 203 HG12 0.01 0.03 -0.10 -0.04 1.49 1.38 1bdfA1 ILE 203 HG13 -0.00 0.00 -0.16 -0.04 1.21 1.01 1bdfA1 ILE 203 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1bdfA1 ILE 203 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.70 1bdfA1 GLU 204 H 0.03 0.68 0.33 -0.55 8.60 9.09 1bdfA1 GLU 204 HA -0.08 0.16 0.99 -0.75 4.29 4.62 1bdfA1 GLU 204 HB2 0.02 -0.03 0.01 -0.04 2.09 2.06 1bdfA1 GLU 204 HB3 0.01 -0.07 0.12 -0.04 1.99 2.01 1bdfA1 GLU 204 HG2 -0.15 0.08 -0.08 -0.04 2.34 2.15 1bdfA1 GLU 204 HG3 0.06 -0.02 0.00 -0.04 2.34 2.34 1bdfA1 MET 205 H -0.22 0.74 0.39 -0.55 8.47 8.83 1bdfA1 MET 205 HA -0.08 0.29 1.02 -0.75 4.52 4.99 1bdfA1 MET 205 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.98 1bdfA1 MET 205 HB3 -0.09 -0.10 -0.06 -0.04 2.03 1.74 1bdfA1 MET 205 HG2 -0.03 0.05 -0.08 -0.04 2.63 2.53 1bdfA1 MET 205 HG3 -0.03 0.03 -0.11 -0.04 2.56 2.41 1bdfA1 MET 205 HE3 -0.03 -0.00 -0.10 -0.04 2.10 1.93 1bdfA1 GLU 206 H -0.04 0.47 0.17 -0.55 8.60 8.65 1bdfA1 GLU 206 HA 0.00 0.27 1.12 -0.75 4.29 4.93 1bdfA1 GLU 206 HB2 0.12 -0.03 -0.01 -0.04 2.09 2.13 1bdfA1 GLU 206 HB3 0.04 -0.12 0.29 -0.04 1.99 2.17 1bdfA1 GLU 206 HG2 0.07 0.13 -0.02 -0.04 2.34 2.48 1bdfA1 GLU 206 HG3 0.15 -0.03 0.05 -0.04 2.34 2.47 1bdfA1 THR 207 H 0.00 0.32 0.13 -0.55 8.28 8.19 1bdfA1 THR 207 HA 0.02 0.09 0.95 -0.75 4.39 4.69 1bdfA1 THR 207 HB -0.00 -0.05 0.04 -0.04 4.32 4.26 1bdfA1 THR 207 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1bdfA1 ASN 208 H 0.02 0.42 0.21 -0.55 8.53 8.63 1bdfA1 ASN 208 HA 0.02 0.21 0.86 -0.75 4.76 5.10 1bdfA1 ASN 208 HB2 -0.00 0.03 0.14 -0.04 2.88 3.01 1bdfA1 ASN 208 HB3 0.03 0.09 -0.02 -0.04 2.79 2.84 1bdfA1 ASN 208 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 1bdfA1 ASN 208 HD22 0.01 0.13 -0.04 -0.04 7.74 7.81 1bdfA1 GLY 209 H 0.01 0.04 -0.14 -0.55 8.43 7.79 1bdfA1 GLY 209 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 1bdfA1 GLY 209 HA3 0.01 0.16 0.41 -0.51 4.01 4.08 1bdfA1 THR 210 H 0.00 0.19 -0.61 -0.55 8.28 7.31 1bdfA1 THR 210 HA 0.00 0.08 0.33 -0.75 4.39 4.05 1bdfA1 THR 210 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 1bdfA1 THR 210 HG23 -0.01 0.04 -0.17 -0.04 1.22 1.05 1bdfA1 ILE 211 H 0.01 0.03 -0.55 -0.55 8.25 7.20 1bdfA1 ILE 211 HA 0.01 0.16 0.76 -0.75 4.18 4.36 1bdfA1 ILE 211 HB 0.01 0.05 -0.20 -0.04 1.89 1.72 1bdfA1 ILE 211 HG12 0.00 0.06 -0.14 -0.04 1.49 1.37 1bdfA1 ILE 211 HG13 0.00 0.02 0.03 -0.04 1.21 1.23 1bdfA1 ILE 211 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 1bdfA1 ILE 211 HD13 0.00 0.01 -0.12 -0.04 0.88 0.73 1bdfA1 ASP 212 H 0.00 0.14 0.06 -0.55 8.40 8.06 1bdfA1 ASP 212 HA 0.00 0.23 0.57 -0.75 4.63 4.68 1bdfA1 ASP 212 HB2 -0.00 -0.12 0.07 -0.04 2.71 2.62 1bdfA1 ASP 212 HB3 -0.00 -0.04 0.05 -0.04 2.70 2.66 1bdfA1 PRO 213 HA -0.02 0.13 0.36 -0.51 4.44 4.40 1bdfA1 PRO 213 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1bdfA1 PRO 213 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1bdfA1 PRO 213 HG2 -0.00 -0.09 0.11 -0.04 2.03 2.00 1bdfA1 PRO 213 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 1bdfA1 PRO 213 HD2 -0.00 0.14 0.23 -0.04 3.68 4.00 1bdfA1 PRO 213 HD3 -0.00 0.24 0.13 -0.04 3.65 3.97 1bdfA1 GLU 214 H -0.01 0.19 -0.06 -0.55 8.60 8.18 1bdfA1 GLU 214 HA -0.01 0.06 0.37 -0.75 4.29 3.96 1bdfA1 GLU 214 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1bdfA1 GLU 214 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1bdfA1 GLU 214 HG2 -0.01 0.04 -0.30 -0.04 2.34 2.04 1bdfA1 GLU 214 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.27 1bdfA1 GLU 215 H -0.00 0.11 -0.39 -0.55 8.60 7.78 1bdfA1 GLU 215 HA -0.01 0.09 0.52 -0.75 4.29 4.13 1bdfA1 GLU 215 HB2 -0.00 0.07 0.07 -0.04 2.09 2.18 1bdfA1 GLU 215 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.97 1bdfA1 GLU 215 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 1bdfA1 GLU 215 HG3 -0.00 0.10 -0.28 -0.04 2.34 2.12 1bdfA1 ALA 216 H -0.01 0.39 -0.33 -0.55 8.40 7.91 1bdfA1 ALA 216 HA -0.01 0.10 0.42 -0.75 4.34 4.10 1bdfA1 ALA 216 HB3 -0.01 0.05 -0.00 -0.04 1.41 1.41 1bdfA1 ILE 217 H -0.01 0.35 -0.19 -0.55 8.25 7.85 1bdfA1 ILE 217 HA -0.02 0.07 0.46 -0.75 4.18 3.95 1bdfA1 ILE 217 HB -0.01 0.11 0.17 -0.04 1.89 2.12 1bdfA1 ILE 217 HG12 -0.02 0.17 -0.01 -0.04 1.49 1.59 1bdfA1 ILE 217 HG13 -0.02 -0.06 -0.05 -0.04 1.21 1.05 1bdfA1 ILE 217 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.71 1bdfA1 ILE 217 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1bdfA1 ARG 218 H -0.01 0.59 0.00 -0.55 8.46 8.49 1bdfA1 ARG 218 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1bdfA1 ARG 218 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 1bdfA1 ARG 218 HB3 -0.01 0.00 0.12 -0.04 1.80 1.88 1bdfA1 ARG 218 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 1bdfA1 ARG 218 HG3 -0.01 0.28 0.17 -0.04 1.67 2.07 1bdfA1 ARG 218 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 1bdfA1 ARG 218 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 1bdfA1 ARG 219 H -0.01 0.19 -0.82 -0.55 8.46 7.26 1bdfA1 ARG 219 HA -0.01 0.12 0.67 -0.75 4.34 4.36 1bdfA1 ARG 219 HB2 -0.01 0.07 0.06 -0.04 1.90 1.98 1bdfA1 ARG 219 HB3 -0.01 0.08 0.06 -0.04 1.80 1.89 1bdfA1 ARG 219 HG2 -0.01 0.00 0.01 -0.04 1.67 1.64 1bdfA1 ARG 219 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.51 1bdfA1 ARG 219 HD2 -0.01 -0.06 0.12 -0.04 3.22 3.23 1bdfA1 ARG 219 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20 1bdfA1 ALA 220 H -0.01 0.28 -0.15 -0.55 8.40 7.97 1bdfA1 ALA 220 HA -0.01 0.11 0.45 -0.75 4.34 4.13 1bdfA1 ALA 220 HB3 -0.02 0.04 0.14 -0.04 1.41 1.53 1bdfA1 ALA 221 H -0.01 0.64 0.02 -0.55 8.40 8.50 1bdfA1 ALA 221 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1bdfA1 ALA 221 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 1bdfA1 THR 222 H -0.01 0.23 -0.55 -0.55 8.28 7.40 1bdfA1 THR 222 HA -0.01 -0.01 0.29 -0.75 4.39 3.91 1bdfA1 THR 222 HB -0.01 0.09 0.13 -0.04 4.32 4.49 1bdfA1 THR 222 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.09 1bdfA1 ILE 223 H -0.01 0.38 -0.39 -0.55 8.25 7.68 1bdfA1 ILE 223 HA -0.01 0.06 0.47 -0.75 4.18 3.94 1bdfA1 ILE 223 HB -0.01 0.06 0.14 -0.04 1.89 2.04 1bdfA1 ILE 223 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 1bdfA1 ILE 223 HG13 -0.01 0.26 0.12 -0.04 1.21 1.54 1bdfA1 ILE 223 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 1bdfA1 ILE 223 HD13 -0.01 -0.03 -0.02 -0.04 0.88 0.78 1bdfA1 LEU 224 H -0.01 0.42 -0.22 -0.55 8.37 8.02 1bdfA1 LEU 224 HA 0.01 0.04 0.41 -0.75 4.35 4.06 1bdfA1 LEU 224 HB2 -0.01 0.08 0.10 -0.04 1.64 1.77 1bdfA1 LEU 224 HB3 -0.00 0.05 0.23 -0.04 1.64 1.88 1bdfA1 LEU 224 HG 0.02 -0.02 -0.13 -0.04 1.64 1.47 1bdfA1 LEU 224 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 1bdfA1 LEU 224 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.78 1bdfA1 ALA 225 H 0.00 0.73 0.09 -0.55 8.40 8.67 1bdfA1 ALA 225 HA 0.02 -0.02 0.30 -0.75 4.34 3.88 1bdfA1 ALA 225 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1bdfA1 GLU 226 H -0.01 0.45 -0.48 -0.55 8.60 8.01 1bdfA1 GLU 226 HA -0.03 0.02 0.51 -0.75 4.29 4.04 1bdfA1 GLU 226 HB2 -0.02 0.16 0.09 -0.04 2.09 2.28 1bdfA1 GLU 226 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 1bdfA1 GLU 226 HG2 -0.02 -0.09 0.01 -0.04 2.34 2.20 1bdfA1 GLU 226 HG3 -0.01 0.17 0.09 -0.04 2.34 2.55 1bdfA1 GLN 227 H -0.00 0.53 -0.25 -0.55 8.47 8.20 1bdfA1 GLN 227 HA -0.02 0.05 0.63 -0.75 4.36 4.27 1bdfA1 GLN 227 HB2 0.03 0.19 0.23 -0.04 2.15 2.57 1bdfA1 GLN 227 HB3 0.05 -0.10 0.07 -0.04 2.02 2.00 1bdfA1 GLN 227 HG2 0.00 0.27 0.13 -0.04 2.40 2.76 1bdfA1 GLN 227 HG3 0.01 -0.08 0.04 -0.04 2.39 2.32 1bdfA1 GLN 227 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.90 1bdfA1 GLN 227 HE22 -0.01 0.04 -0.03 -0.04 7.69 7.65 1bdfA1 LEU 228 H 0.01 0.34 -0.27 -0.55 8.37 7.91 1bdfA1 LEU 228 HA 0.12 0.07 0.39 -0.75 4.35 4.17 1bdfA1 LEU 228 HB2 0.05 0.16 -0.01 -0.04 1.64 1.79 1bdfA1 LEU 228 HB3 0.17 -0.06 0.05 -0.04 1.64 1.77 1bdfA1 LEU 228 HG 0.07 0.24 -0.03 -0.04 1.64 1.87 1bdfA1 LEU 228 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 1bdfA1 LEU 228 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.91 1bdfA1 GLU 229 H -0.11 0.31 -0.62 -0.55 8.60 7.63 1bdfA1 GLU 229 HA -0.08 0.03 0.38 -0.75 4.29 3.86 1bdfA1 GLU 229 HB2 -0.11 0.13 0.08 -0.04 2.09 2.15 1bdfA1 GLU 229 HB3 -0.09 -0.04 0.04 -0.04 1.99 1.86 1bdfA1 GLU 229 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 1bdfA1 GLU 229 HG3 -0.05 0.04 0.18 -0.04 2.34 2.47 1bdfA1 ALA 230 H -0.54 0.20 -0.31 -0.55 8.40 7.20 1bdfA1 ALA 230 HA -0.21 0.13 0.54 -0.75 4.34 4.05 1bdfA1 ALA 230 HB3 -0.49 0.00 0.07 -0.04 1.41 0.95 1bdfA1 PHE 231 H -0.33 0.53 -0.43 -0.55 8.34 7.55 1bdfA1 PHE 231 HA 0.00 0.17 0.84 -0.75 4.62 4.89 1bdfA1 PHE 231 HB2 0.01 0.02 0.09 -0.04 3.15 3.22 1bdfA1 PHE 231 HB3 0.01 -0.05 0.14 -0.04 3.06 3.12 1bdfA1 PHE 231 HD2 0.00 0.06 -0.11 -0.04 7.28 7.19 1bdfA1 PHE 231 HE2 -0.00 0.01 -0.07 -0.04 7.38 7.28 1bdfA1 PHE 231 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 1bdfA1 VAL 232 H -0.01 0.33 -0.25 -0.55 8.24 7.76 1bdfA1 VAL 232 HA 0.07 0.27 0.95 -0.75 4.13 4.66 1bdfA1 VAL 232 HB 0.02 -0.05 0.03 -0.04 2.12 2.08 1bdfA1 VAL 232 HG13 0.05 0.05 -0.22 -0.04 0.97 0.81 1bdfA1 VAL 232 HG23 -0.02 0.02 0.06 -0.04 0.95 0.96