============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 5 1.000 7.461 22.287 32.422 -99.200 -91.000 PHE 7 1.000 3.409 22.401 22.998 -99.200 -91.000 TYR 23 0.840 1.531 21.694 1.896 -99.200 -91.000 PHE 29 1.000 8.526 14.434 7.210 -99.200 -91.000 TYR 46 0.840 31.443 29.830 17.134 -99.200 -91.000 PHE 62 1.000 26.149 10.567 13.700 -99.200 -91.000 PHE 103 1.000 3.627 29.109 8.545 -99.200 -91.000 PHE 119 1.000 6.174 33.542 8.556 -99.200 -91.000 PHE 123 1.000 9.644 20.289 17.056 -99.200 -91.000 TYR 124 0.840 6.323 24.068 17.022 -99.200 -91.000 PHE 127 1.000 3.057 17.706 16.282 -99.200 -91.000 TYR 145 0.840 16.097 15.623 31.748 -99.200 -91.000 TRP 147 1.040 9.364 18.952 24.569 -99.200 -91.000 TRP6 147 1.020 8.003 18.925 22.633 -99.200 -91.000 PHE 155 1.000 6.230 21.618 26.779 -99.200 -91.000 PHE 175 1.000 5.921 7.414 18.738 -99.200 -91.000 TYR 183 0.840 6.604 11.059 3.771 -99.200 -91.000 HIS 196 0.900 13.578 20.545 -1.367 -99.200 -91.000 PHE 199 1.000 20.677 22.766 3.605 -99.200 -91.000 TYR 202 0.840 27.648 19.498 9.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2breA1 ALA 2 HA 0.02 -0.06 0.26 -0.75 4.34 3.79 2breA1 ALA 2 HB3 0.04 -0.02 0.06 -0.04 1.41 1.46 2breA1 SER 3 H 0.01 0.14 0.15 -0.55 8.46 8.21 2breA1 SER 3 HA 0.06 0.26 1.04 -0.75 4.49 5.09 2breA1 SER 3 HB2 0.01 0.02 -0.04 -0.04 3.95 3.90 2breA1 SER 3 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 2breA1 GLU 4 H 0.06 0.48 0.33 -0.55 8.60 8.92 2breA1 GLU 4 HA -0.11 0.15 0.97 -0.75 4.29 4.55 2breA1 GLU 4 HB2 0.07 0.03 -0.09 -0.04 2.09 2.07 2breA1 GLU 4 HB3 0.20 -0.06 0.11 -0.04 1.99 2.19 2breA1 GLU 4 HG2 -0.58 0.05 -0.05 -0.04 2.34 1.72 2breA1 GLU 4 HG3 -0.16 0.03 0.08 -0.04 2.34 2.25 2breA1 THR 5 H -0.31 0.19 0.20 -0.55 8.28 7.80 2breA1 THR 5 HA -0.23 0.30 1.23 -0.75 4.39 4.94 2breA1 THR 5 HB -0.23 -0.02 0.08 -0.04 4.32 4.11 2breA1 THR 5 HG23 -0.21 0.01 -0.12 -0.04 1.22 0.85 2breA1 PHE 6 H -0.53 0.73 0.45 -0.55 8.34 8.44 2breA1 PHE 6 HA -0.32 0.17 0.92 -0.75 4.62 4.63 2breA1 PHE 6 HB2 -1.61 -0.02 -0.02 -0.04 3.15 1.46 2breA1 PHE 6 HB3 -0.41 0.06 0.06 -0.04 3.06 2.72 2breA1 PHE 6 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 2breA1 PHE 6 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.24 2breA1 PHE 6 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.19 2breA1 GLU 7 H -0.07 0.15 0.19 -0.55 8.60 8.32 2breA1 GLU 7 HA -0.11 0.16 1.08 -0.75 4.29 4.66 2breA1 GLU 7 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 2breA1 GLU 7 HB3 0.06 0.16 0.06 -0.04 1.99 2.22 2breA1 GLU 7 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 2breA1 GLU 7 HG3 0.02 0.15 0.06 -0.04 2.34 2.52 2breA1 PHE 8 H 0.29 0.47 0.25 -0.55 8.34 8.79 2breA1 PHE 8 HA 0.42 0.22 0.58 -0.75 4.62 5.09 2breA1 PHE 8 HB2 0.14 -0.01 0.01 -0.04 3.15 3.25 2breA1 PHE 8 HB3 0.15 -0.03 0.04 -0.04 3.06 3.18 2breA1 PHE 8 HD2 0.25 -0.01 -0.23 -0.04 7.28 7.24 2breA1 PHE 8 HE2 0.42 0.12 -0.14 -0.04 7.38 7.73 2breA1 PHE 8 HZ 0.47 -0.03 -0.14 -0.04 7.32 7.58 2breA1 GLN 9 H 0.32 0.29 0.27 -0.55 8.47 8.79 2breA1 GLN 9 HA 0.12 0.12 0.57 -0.75 4.36 4.42 2breA1 GLN 9 HB2 0.13 -0.09 0.18 -0.04 2.15 2.33 2breA1 GLN 9 HB3 0.08 -0.07 0.12 -0.04 2.02 2.11 2breA1 GLN 9 HG2 0.15 0.16 0.27 -0.04 2.40 2.93 2breA1 GLN 9 HG3 0.09 0.07 0.18 -0.04 2.39 2.69 2breA1 GLN 9 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 2breA1 GLN 9 HE22 0.11 0.08 0.01 -0.04 7.69 7.85 2breA1 ALA 10 H 0.07 0.20 0.18 -0.55 8.40 8.29 2breA1 ALA 10 HA 0.05 0.12 0.33 -0.75 4.34 4.08 2breA1 ALA 10 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 2breA1 GLU 11 H 0.02 0.11 -0.14 -0.55 8.60 8.04 2breA1 GLU 11 HA -0.02 0.09 0.34 -0.75 4.29 3.94 2breA1 GLU 11 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 2breA1 GLU 11 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.93 2breA1 GLU 11 HG2 0.01 0.07 0.01 -0.04 2.34 2.40 2breA1 GLU 11 HG3 0.00 0.05 0.04 -0.04 2.34 2.38 2breA1 ILE 12 H 0.00 0.32 -0.35 -0.55 8.25 7.67 2breA1 ILE 12 HA -0.25 0.05 0.43 -0.75 4.18 3.65 2breA1 ILE 12 HB 0.08 0.13 0.07 -0.04 1.89 2.13 2breA1 ILE 12 HG12 -0.09 -0.00 -0.24 -0.04 1.49 1.11 2breA1 ILE 12 HG13 0.03 -0.10 -0.13 -0.04 1.21 0.96 2breA1 ILE 12 HG23 -0.44 0.02 -0.13 -0.04 0.93 0.33 2breA1 ILE 12 HD13 0.24 0.01 -0.27 -0.04 0.88 0.82 2breA1 THR 13 H -0.04 0.40 -0.10 -0.55 8.28 7.99 2breA1 THR 13 HA -0.28 -0.01 0.37 -0.75 4.39 3.71 2breA1 THR 13 HB -0.00 0.13 0.11 -0.04 4.32 4.52 2breA1 THR 13 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 2breA1 GLN 14 H -0.07 0.50 -0.19 -0.55 8.47 8.17 2breA1 GLN 14 HA -0.07 0.06 0.39 -0.75 4.36 3.98 2breA1 GLN 14 HB2 -0.06 0.06 0.07 -0.04 2.15 2.18 2breA1 GLN 14 HB3 -0.06 -0.00 -0.00 -0.04 2.02 1.92 2breA1 GLN 14 HG2 -0.03 -0.00 -0.01 -0.04 2.40 2.31 2breA1 GLN 14 HG3 -0.03 0.17 0.04 -0.04 2.39 2.52 2breA1 GLN 14 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2breA1 GLN 14 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 2breA1 LEU 15 H -0.13 0.41 -0.21 -0.55 8.37 7.89 2breA1 LEU 15 HA -0.08 0.03 0.43 -0.75 4.35 3.98 2breA1 LEU 15 HB2 -0.08 0.06 0.12 -0.04 1.64 1.71 2breA1 LEU 15 HB3 -0.21 0.08 0.16 -0.04 1.64 1.62 2breA1 LEU 15 HG -0.02 -0.00 -0.27 -0.04 1.64 1.31 2breA1 LEU 15 HD13 0.10 -0.01 0.01 -0.04 0.93 0.99 2breA1 LEU 15 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 2breA1 MET 16 H -0.24 0.55 -0.15 -0.55 8.47 8.08 2breA1 MET 16 HA -0.16 -0.00 0.43 -0.75 4.52 4.03 2breA1 MET 16 HB2 -0.34 0.12 0.16 -0.04 2.15 2.05 2breA1 MET 16 HB3 -0.52 -0.03 0.02 -0.04 2.03 1.46 2breA1 MET 16 HG2 -0.14 -0.04 0.03 -0.04 2.63 2.43 2breA1 MET 16 HG3 -0.43 0.13 0.06 -0.04 2.56 2.28 2breA1 MET 16 HE3 -0.35 -0.03 -0.03 -0.04 2.10 1.65 2breA1 SER 17 H -0.15 0.51 -0.19 -0.55 8.46 8.09 2breA1 SER 17 HA -0.11 0.07 0.43 -0.75 4.49 4.13 2breA1 SER 17 HB2 -0.08 0.10 0.15 -0.04 3.95 4.09 2breA1 SER 17 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.80 2breA1 LEU 18 H -0.08 0.39 -0.22 -0.55 8.37 7.92 2breA1 LEU 18 HA -0.04 0.05 0.43 -0.75 4.35 4.03 2breA1 LEU 18 HB2 -0.07 0.02 0.11 -0.04 1.64 1.67 2breA1 LEU 18 HB3 -0.06 0.09 0.17 -0.04 1.64 1.79 2breA1 LEU 18 HG -0.05 -0.02 0.02 -0.04 1.64 1.54 2breA1 LEU 18 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.75 2breA1 LEU 18 HD23 -0.06 -0.01 -0.28 -0.04 0.89 0.50 2breA1 ILE 19 H -0.03 0.58 -0.03 -0.55 8.25 8.22 2breA1 ILE 19 HA 0.01 -0.04 0.38 -0.75 4.18 3.78 2breA1 ILE 19 HB 0.06 0.06 0.10 -0.04 1.89 2.07 2breA1 ILE 19 HG12 0.06 -0.09 -0.03 -0.04 1.49 1.39 2breA1 ILE 19 HG13 0.04 0.16 0.05 -0.04 1.21 1.42 2breA1 ILE 19 HG23 0.10 0.02 -0.28 -0.04 0.93 0.73 2breA1 ILE 19 HD13 0.14 -0.04 -0.23 -0.04 0.88 0.71 2breA1 ILE 20 H -0.03 0.54 -0.11 -0.55 8.25 8.10 2breA1 ILE 20 HA 0.09 0.43 0.43 -0.75 4.18 4.38 2breA1 ILE 20 HB -0.06 -0.07 0.16 -0.04 1.89 1.88 2breA1 ILE 20 HG12 0.05 -0.05 0.13 -0.04 1.49 1.57 2breA1 ILE 20 HG13 0.16 0.18 0.19 -0.04 1.21 1.69 2breA1 ILE 20 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.81 2breA1 ILE 20 HD13 0.07 -0.06 0.06 -0.04 0.88 0.91 2breA1 ASN 21 H 0.00 0.16 -0.64 -0.55 8.53 7.50 2breA1 ASN 21 HA 0.02 0.16 0.96 -0.75 4.76 5.14 2breA1 ASN 21 HB2 -0.01 0.12 0.09 -0.04 2.88 3.03 2breA1 ASN 21 HB3 0.00 -0.12 0.05 -0.04 2.79 2.68 2breA1 ASN 21 HD21 -0.02 -0.11 -0.00 -0.04 7.03 6.86 2breA1 ASN 21 HD22 -0.03 0.30 0.07 -0.04 7.74 8.03 2breA1 THR 22 H 0.02 0.36 0.09 -0.55 8.28 8.20 2breA1 THR 22 HA 0.02 -0.04 0.40 -0.75 4.39 4.02 2breA1 THR 22 HB 0.00 0.12 0.09 -0.04 4.32 4.49 2breA1 THR 22 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 2breA1 VAL 23 H 0.06 0.11 0.13 -0.55 8.24 7.99 2breA1 VAL 23 HA 0.07 0.22 0.80 -0.75 4.13 4.47 2breA1 VAL 23 HB 0.05 -0.05 0.24 -0.04 2.12 2.31 2breA1 VAL 23 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.88 2breA1 VAL 23 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 2breA1 TYR 24 H 0.18 0.39 0.06 -0.55 8.29 8.38 2breA1 TYR 24 HA 0.03 0.14 0.88 -0.75 4.56 4.86 2breA1 TYR 24 HB2 0.04 0.09 -0.10 -0.04 3.06 3.05 2breA1 TYR 24 HB3 0.05 0.03 -0.01 -0.04 2.98 3.02 2breA1 TYR 24 HD2 0.05 0.08 -0.22 -0.04 7.15 7.02 2breA1 TYR 24 HE2 0.05 0.14 0.00 -0.04 6.85 7.00 2breA1 SER 25 H -0.47 0.15 0.13 -0.55 8.46 7.73 2breA1 SER 25 HA -0.05 0.24 0.75 -0.75 4.49 4.68 2breA1 SER 25 HB2 -0.08 0.02 0.15 -0.04 3.95 4.00 2breA1 SER 25 HB3 -0.08 0.06 0.04 -0.04 3.93 3.91 2breA1 ASN 26 H -0.75 0.07 -0.24 -0.55 8.53 7.07 2breA1 ASN 26 HA 0.02 0.23 0.83 -0.75 4.76 5.09 2breA1 ASN 26 HB2 -0.16 0.07 -0.12 -0.04 2.88 2.63 2breA1 ASN 26 HB3 -0.12 -0.04 0.15 -0.04 2.79 2.74 2breA1 ASN 26 HD21 0.12 0.06 0.00 -0.04 7.03 7.17 2breA1 ASN 26 HD22 0.15 -0.03 0.06 -0.04 7.74 7.87 2breA1 LYS 27 H 0.18 0.33 -0.18 -0.55 8.42 8.19 2breA1 LYS 27 HA 0.35 0.08 0.37 -0.75 4.32 4.37 2breA1 LYS 27 HB2 0.22 0.03 -0.02 -0.04 1.87 2.06 2breA1 LYS 27 HB3 0.13 0.01 -0.02 -0.04 1.79 1.87 2breA1 LYS 27 HG2 0.27 -0.07 -0.01 -0.04 1.46 1.60 2breA1 LYS 27 HG3 0.19 0.08 -0.04 -0.04 1.46 1.65 2breA1 LYS 27 HD2 0.12 -0.06 0.02 -0.04 1.69 1.74 2breA1 LYS 27 HD3 0.08 0.22 -0.04 -0.04 1.68 1.90 2breA1 LYS 27 HE2 0.14 -0.12 0.13 -0.04 2.99 3.10 2breA1 LYS 27 HE3 0.11 0.06 0.15 -0.04 2.99 3.27 2breA1 GLU 28 H 0.24 0.12 -0.45 -0.55 8.60 7.97 2breA1 GLU 28 HA 0.11 0.09 0.34 -0.75 4.29 4.07 2breA1 GLU 28 HB2 0.20 0.03 0.07 -0.04 2.09 2.34 2breA1 GLU 28 HB3 0.34 0.02 0.03 -0.04 1.99 2.35 2breA1 GLU 28 HG2 0.16 -0.04 -0.09 -0.04 2.34 2.32 2breA1 GLU 28 HG3 0.13 0.02 -0.33 -0.04 2.34 2.12 2breA1 ILE 29 H 0.16 0.33 -0.49 -0.55 8.25 7.71 2breA1 ILE 29 HA -0.04 0.07 0.34 -0.75 4.18 3.79 2breA1 ILE 29 HB -0.00 -0.03 0.06 -0.04 1.89 1.87 2breA1 ILE 29 HG12 0.23 0.19 0.04 -0.04 1.49 1.90 2breA1 ILE 29 HG13 0.08 0.04 -0.23 -0.04 1.21 1.06 2breA1 ILE 29 HG23 0.10 0.02 0.05 -0.04 0.93 1.06 2breA1 ILE 29 HD13 -0.01 -0.02 -0.13 -0.04 0.88 0.68 2breA1 PHE 30 H 0.19 0.50 -0.45 -0.55 8.34 8.02 2breA1 PHE 30 HA -0.08 0.00 0.28 -0.75 4.62 4.07 2breA1 PHE 30 HB2 -0.13 -0.04 -0.21 -0.04 3.15 2.73 2breA1 PHE 30 HB3 -0.11 0.19 0.08 -0.04 3.06 3.18 2breA1 PHE 30 HD2 -0.23 0.14 -0.11 -0.04 7.28 7.03 2breA1 PHE 30 HE2 -0.80 -0.01 -0.08 -0.04 7.38 6.45 2breA1 PHE 30 HZ -0.26 0.04 -0.05 -0.04 7.32 7.01 2breA1 LEU 31 H -1.33 0.40 -0.21 -0.55 8.37 6.68 2breA1 LEU 31 HA -0.62 0.03 0.31 -0.75 4.35 3.30 2breA1 LEU 31 HB2 -1.22 0.01 0.06 -0.04 1.64 0.45 2breA1 LEU 31 HB3 -0.43 0.09 -0.01 -0.04 1.64 1.24 2breA1 LEU 31 HG -0.18 -0.01 -0.17 -0.04 1.64 1.24 2breA1 LEU 31 HD13 -0.16 -0.01 -0.02 -0.04 0.93 0.69 2breA1 LEU 31 HD23 -0.10 0.01 -0.08 -0.04 0.89 0.68 2breA1 ARG 32 H -0.22 0.24 -0.29 -0.55 8.46 7.63 2breA1 ARG 32 HA -0.02 0.07 0.36 -0.75 4.34 4.00 2breA1 ARG 32 HB2 -0.11 0.02 0.08 -0.04 1.90 1.85 2breA1 ARG 32 HB3 -0.12 0.16 0.14 -0.04 1.80 1.93 2breA1 ARG 32 HG2 -0.03 -0.05 -0.17 -0.04 1.67 1.37 2breA1 ARG 32 HG3 0.03 0.05 0.02 -0.04 1.67 1.72 2breA1 ARG 32 HD2 -0.62 0.00 0.01 -0.04 3.22 2.56 2breA1 ARG 32 HD3 -0.20 -0.03 -0.00 -0.04 3.22 2.94 2breA1 GLU 33 H -0.08 0.43 -0.19 -0.55 8.60 8.21 2breA1 GLU 33 HA -0.02 0.01 0.36 -0.75 4.29 3.88 2breA1 GLU 33 HB2 -0.03 0.21 0.06 -0.04 2.09 2.29 2breA1 GLU 33 HB3 -0.02 -0.19 -0.16 -0.04 1.99 1.58 2breA1 GLU 33 HG2 -0.05 0.23 0.04 -0.04 2.34 2.52 2breA1 GLU 33 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2breA1 LEU 34 H -0.06 0.49 -0.16 -0.55 8.37 8.09 2breA1 LEU 34 HA 0.01 -0.02 0.41 -0.75 4.35 4.00 2breA1 LEU 34 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 2breA1 LEU 34 HB3 0.01 -0.03 0.02 -0.04 1.64 1.60 2breA1 LEU 34 HG 0.04 0.26 0.02 -0.04 1.64 1.91 2breA1 LEU 34 HD13 0.09 -0.01 -0.05 -0.04 0.93 0.91 2breA1 LEU 34 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 2breA1 ILE 35 H -0.04 0.64 -0.18 -0.55 8.25 8.13 2breA1 ILE 35 HA -0.02 0.02 0.42 -0.75 4.18 3.85 2breA1 ILE 35 HB 0.01 0.12 0.11 -0.04 1.89 2.09 2breA1 ILE 35 HG12 -0.07 0.26 0.03 -0.04 1.49 1.67 2breA1 ILE 35 HG13 -0.05 -0.02 -0.06 -0.04 1.21 1.04 2breA1 ILE 35 HG23 -0.06 -0.01 -0.11 -0.04 0.93 0.70 2breA1 ILE 35 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 2breA1 SER 36 H 0.06 0.52 -0.21 -0.55 8.46 8.29 2breA1 SER 36 HA 0.26 0.04 0.46 -0.75 4.49 4.49 2breA1 SER 36 HB2 0.14 0.08 0.10 -0.04 3.95 4.22 2breA1 SER 36 HB3 0.04 0.09 0.15 -0.04 3.93 4.17 2breA1 ASN 37 H 0.01 0.52 -0.14 -0.55 8.53 8.38 2breA1 ASN 37 HA -0.02 0.02 0.42 -0.75 4.76 4.42 2breA1 ASN 37 HB2 -0.01 0.12 0.11 -0.04 2.88 3.06 2breA1 ASN 37 HB3 -0.05 -0.05 -0.03 -0.04 2.79 2.61 2breA1 ASN 37 HD21 0.03 -0.19 -0.10 -0.04 7.03 6.72 2breA1 ASN 37 HD22 0.03 0.02 -0.07 -0.04 7.74 7.68 2breA1 ALA 38 H -0.02 0.56 -0.24 -0.55 8.40 8.16 2breA1 ALA 38 HA -0.08 -0.05 0.38 -0.75 4.34 3.83 2breA1 ALA 38 HB3 -0.06 0.06 0.06 -0.04 1.41 1.43 2breA1 SER 39 H 0.00 0.54 -0.26 -0.55 8.46 8.20 2breA1 SER 39 HA -0.12 0.00 0.38 -0.75 4.49 4.00 2breA1 SER 39 HB2 0.08 0.09 0.13 -0.04 3.95 4.22 2breA1 SER 39 HB3 0.16 0.16 0.16 -0.04 3.93 4.38 2breA1 ASP 40 H 0.00 0.50 -0.20 -0.55 8.40 8.17 2breA1 ASP 40 HA 0.01 0.02 0.44 -0.75 4.63 4.35 2breA1 ASP 40 HB2 -0.04 0.12 0.17 -0.04 2.71 2.93 2breA1 ASP 40 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.59 2breA1 ALA 41 H -0.08 0.59 -0.10 -0.55 8.40 8.27 2breA1 ALA 41 HA -0.08 0.02 0.45 -0.75 4.34 3.98 2breA1 ALA 41 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 2breA1 LEU 42 H -0.20 0.54 -0.26 -0.55 8.37 7.90 2breA1 LEU 42 HA -0.24 0.02 0.47 -0.75 4.35 3.84 2breA1 LEU 42 HB2 -0.74 0.16 0.16 -0.04 1.64 1.19 2breA1 LEU 42 HB3 -1.24 0.01 -0.04 -0.04 1.64 0.32 2breA1 LEU 42 HG -0.35 -0.01 0.01 -0.04 1.64 1.26 2breA1 LEU 42 HD13 -0.52 0.03 -0.24 -0.04 0.93 0.16 2breA1 LEU 42 HD23 -0.38 -0.04 -0.15 -0.04 0.89 0.28 2breA1 ASP 43 H -0.05 0.59 -0.03 -0.55 8.40 8.35 2breA1 ASP 43 HA 0.18 0.03 0.40 -0.75 4.63 4.48 2breA1 ASP 43 HB2 0.03 0.13 0.20 -0.04 2.71 3.03 2breA1 ASP 43 HB3 0.06 -0.05 0.03 -0.04 2.70 2.70 2breA1 LYS 44 H -0.02 0.45 -0.28 -0.55 8.42 8.01 2breA1 LYS 44 HA 0.05 0.02 0.42 -0.75 4.32 4.06 2breA1 LYS 44 HB2 -0.03 0.09 0.22 -0.04 1.87 2.10 2breA1 LYS 44 HB3 0.00 -0.04 0.05 -0.04 1.79 1.75 2breA1 LYS 44 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2breA1 LYS 44 HG3 -0.03 0.29 0.09 -0.04 1.46 1.77 2breA1 LYS 44 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 2breA1 LYS 44 HD3 -0.04 -0.02 -0.00 -0.04 1.68 1.58 2breA1 LYS 44 HE2 -0.05 0.00 -0.16 -0.04 2.99 2.74 2breA1 LYS 44 HE3 -0.06 -0.04 -0.06 -0.04 2.99 2.78 2breA1 ILE 45 H -0.03 0.37 -0.06 -0.55 8.25 7.98 2breA1 ILE 45 HA 0.00 0.02 0.47 -0.75 4.18 3.92 2breA1 ILE 45 HB -0.05 -0.12 -0.06 -0.04 1.89 1.63 2breA1 ILE 45 HG12 -0.04 0.18 -0.13 -0.04 1.49 1.47 2breA1 ILE 45 HG13 -0.01 -0.01 -0.23 -0.04 1.21 0.91 2breA1 ILE 45 HG23 -0.07 0.08 0.06 -0.04 0.93 0.96 2breA1 ILE 45 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 2breA1 ARG 46 H 0.04 0.54 -0.18 -0.55 8.46 8.31 2breA1 ARG 46 HA 0.05 0.06 0.36 -0.75 4.34 4.06 2breA1 ARG 46 HB2 0.16 0.03 0.07 -0.04 1.90 2.12 2breA1 ARG 46 HB3 0.15 0.06 0.19 -0.04 1.80 2.15 2breA1 ARG 46 HG2 0.10 -0.02 -0.26 -0.04 1.67 1.45 2breA1 ARG 46 HG3 0.10 -0.00 -0.00 -0.04 1.67 1.72 2breA1 ARG 46 HD2 0.18 -0.02 -0.01 -0.04 3.22 3.32 2breA1 ARG 46 HD3 0.08 -0.03 -0.04 -0.04 3.22 3.19 2breA1 TYR 47 H 0.18 0.68 -0.06 -0.55 8.29 8.54 2breA1 TYR 47 HA 0.01 0.01 0.40 -0.75 4.56 4.23 2breA1 TYR 47 HB2 0.01 0.03 0.14 -0.04 3.06 3.20 2breA1 TYR 47 HB3 0.00 0.06 0.19 -0.04 2.98 3.19 2breA1 TYR 47 HD2 0.00 0.01 -0.01 -0.04 7.15 7.11 2breA1 TYR 47 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.77 2breA1 LYS 48 H 0.10 0.53 -0.11 -0.55 8.42 8.39 2breA1 LYS 48 HA -0.15 -0.03 0.39 -0.75 4.32 3.78 2breA1 LYS 48 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 2breA1 LYS 48 HB3 0.00 0.11 0.10 -0.04 1.79 1.96 2breA1 LYS 48 HG2 -0.03 0.00 -0.02 -0.04 1.46 1.37 2breA1 LYS 48 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 2breA1 LYS 48 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2breA1 LYS 48 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 2breA1 LYS 48 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2breA1 LYS 48 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2breA1 SER 49 H -0.02 0.48 -0.48 -0.55 8.46 7.89 2breA1 SER 49 HA -0.03 0.13 0.13 -0.75 4.49 3.96 2breA1 SER 49 HB2 -0.01 -0.12 0.06 -0.04 3.95 3.84 2breA1 SER 49 HB3 -0.01 0.14 0.04 -0.04 3.93 4.06 2breA1 LEU 50 H -0.12 0.48 -0.39 -0.55 8.37 7.80 2breA1 LEU 50 HA -0.05 0.03 0.40 -0.75 4.35 3.97 2breA1 LEU 50 HB2 -0.24 0.03 0.18 -0.04 1.64 1.57 2breA1 LEU 50 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.46 2breA1 LEU 50 HG -0.08 0.24 0.20 -0.04 1.64 1.96 2breA1 LEU 50 HD13 -0.07 -0.03 0.05 -0.04 0.93 0.83 2breA1 LEU 50 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2breA1 SER 51 H -0.15 0.20 -0.09 -0.55 8.46 7.88 2breA1 SER 51 HA -0.06 0.14 0.71 -0.75 4.49 4.52 2breA1 SER 51 HB2 -0.10 0.04 0.05 -0.04 3.95 3.89 2breA1 SER 51 HB3 -0.06 -0.03 0.10 -0.04 3.93 3.90 2breA1 ASP 52 H -0.07 0.23 -0.36 -0.55 8.40 7.66 2breA1 ASP 52 HA -0.03 0.13 0.82 -0.75 4.63 4.80 2breA1 ASP 52 HB2 -0.04 -0.01 -0.11 -0.04 2.71 2.51 2breA1 ASP 52 HB3 -0.04 0.13 0.18 -0.04 2.70 2.94 2breA1 PRO 53 HA -0.01 0.09 0.51 -0.51 4.44 4.52 2breA1 PRO 53 HB2 -0.01 -0.04 0.02 -0.04 2.28 2.21 2breA1 PRO 53 HB3 -0.01 0.15 0.14 -0.04 2.02 2.26 2breA1 PRO 53 HG2 -0.01 -0.08 0.02 -0.04 2.03 1.92 2breA1 PRO 53 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2breA1 PRO 53 HD2 -0.02 0.13 -0.08 -0.04 3.68 3.66 2breA1 PRO 53 HD3 -0.03 0.33 -0.25 -0.04 3.65 3.66 2breA1 LYS 54 H -0.01 0.13 -0.37 -0.55 8.42 7.62 2breA1 LYS 54 HA -0.00 0.06 0.39 -0.75 4.32 4.01 2breA1 GLN 55 H -0.01 0.55 -0.35 -0.55 8.47 8.11 2breA1 GLN 55 HA -0.01 0.00 0.36 -0.75 4.36 3.96 2breA1 GLN 55 HB2 -0.01 0.13 0.01 -0.04 2.15 2.24 2breA1 GLN 55 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2breA1 GLN 55 HG2 -0.01 0.00 0.07 -0.04 2.40 2.42 2breA1 GLN 55 HG3 -0.02 -0.01 -0.02 -0.04 2.39 2.31 2breA1 GLN 55 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.86 2breA1 GLN 55 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 2breA1 LEU 56 H -0.00 0.51 -0.38 -0.55 8.37 7.95 2breA1 LEU 56 HA -0.00 0.17 0.53 -0.75 4.35 4.28 2breA1 LEU 56 HB2 0.00 0.18 0.11 -0.04 1.64 1.88 2breA1 LEU 56 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.57 2breA1 LEU 56 HG 0.00 -0.06 -0.08 -0.04 1.64 1.46 2breA1 LEU 56 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2breA1 LEU 56 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 2breA1 GLU 57 H 0.00 0.37 -0.22 -0.55 8.60 8.21 2breA1 GLU 57 HA 0.01 0.02 0.31 -0.75 4.29 3.88 2breA1 GLU 57 HB2 0.00 0.06 0.03 -0.04 2.09 2.15 2breA1 GLU 57 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2breA1 GLU 57 HG2 0.00 -0.03 0.04 -0.04 2.34 2.32 2breA1 GLU 57 HG3 0.00 0.14 0.21 -0.04 2.34 2.65 2breA1 THR 58 H 0.00 0.20 -0.45 -0.55 8.28 7.48 2breA1 THR 58 HA 0.01 0.02 0.43 -0.75 4.39 4.10 2breA1 THR 58 HB 0.01 0.23 -0.04 -0.04 4.32 4.48 2breA1 THR 58 HG23 0.00 -0.03 0.02 -0.04 1.22 1.17 2breA1 GLU 59 H 0.01 0.40 -0.51 -0.55 8.60 7.95 2breA1 GLU 59 HA 0.04 0.01 0.48 -0.75 4.29 4.06 2breA1 GLU 59 HB2 0.01 -0.08 -0.20 -0.04 2.09 1.77 2breA1 GLU 59 HB3 -0.02 0.07 0.06 -0.04 1.99 2.05 2breA1 GLU 59 HG2 -0.06 0.05 0.15 -0.04 2.34 2.44 2breA1 GLU 59 HG3 0.05 0.11 0.04 -0.04 2.34 2.51 2breA1 PRO 60 HA 0.03 0.07 0.36 -0.51 4.44 4.39 2breA1 PRO 60 HB2 0.05 -0.06 0.03 -0.04 2.28 2.25 2breA1 PRO 60 HB3 0.03 -0.02 0.04 -0.04 2.02 2.02 2breA1 PRO 60 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 2breA1 PRO 60 HG3 0.02 0.03 0.03 -0.04 2.03 2.08 2breA1 PRO 60 HD2 0.05 0.00 0.09 -0.04 3.68 3.78 2breA1 PRO 60 HD3 0.03 0.29 -0.16 -0.04 3.65 3.77 2breA1 ASP 61 H 0.12 0.04 -0.26 -0.55 8.40 7.75 2breA1 ASP 61 HA 0.12 0.09 0.67 -0.75 4.63 4.76 2breA1 ASP 61 HB2 0.35 -0.02 0.01 -0.04 2.71 3.00 2breA1 ASP 61 HB3 0.31 0.01 -0.11 -0.04 2.70 2.87 2breA1 LEU 62 H 0.15 0.16 0.18 -0.55 8.37 8.31 2breA1 LEU 62 HA -0.13 0.17 0.84 -0.75 4.35 4.47 2breA1 LEU 62 HB2 0.21 -0.02 0.20 -0.04 1.64 1.99 2breA1 LEU 62 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2breA1 LEU 62 HG 0.07 0.08 -0.03 -0.04 1.64 1.72 2breA1 LEU 62 HD13 0.14 -0.02 -0.02 -0.04 0.93 0.99 2breA1 LEU 62 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.69 2breA1 PHE 63 H -0.58 0.18 0.21 -0.55 8.34 7.59 2breA1 PHE 63 HA 0.05 0.19 0.74 -0.75 4.62 4.84 2breA1 PHE 63 HB2 0.01 0.09 0.03 -0.04 3.15 3.24 2breA1 PHE 63 HB3 0.03 0.05 -0.33 -0.04 3.06 2.77 2breA1 PHE 63 HD2 -0.00 -0.03 -0.63 -0.04 7.28 6.57 2breA1 PHE 63 HE2 -0.01 -0.01 -0.17 -0.04 7.38 7.16 2breA1 PHE 63 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 2breA1 ILE 64 H 0.22 0.74 0.36 -0.55 8.25 9.02 2breA1 ILE 64 HA 0.01 0.26 1.07 -0.75 4.18 4.77 2breA1 ILE 64 HB 0.05 0.03 0.13 -0.04 1.89 2.05 2breA1 ILE 64 HG12 -0.08 -0.02 -0.06 -0.04 1.49 1.29 2breA1 ILE 64 HG13 -0.04 -0.06 -0.33 -0.04 1.21 0.74 2breA1 ILE 64 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.83 2breA1 ILE 64 HD13 -0.03 -0.01 -0.07 -0.04 0.88 0.73 2breA1 ARG 65 H 0.12 0.80 0.36 -0.55 8.46 9.19 2breA1 ARG 65 HA 0.08 0.26 1.03 -0.75 4.34 4.96 2breA1 ARG 65 HB2 0.23 -0.00 -0.23 -0.04 1.90 1.86 2breA1 ARG 65 HB3 0.19 -0.07 0.02 -0.04 1.80 1.91 2breA1 ARG 65 HG2 0.04 -0.04 -0.26 -0.04 1.67 1.37 2breA1 ARG 65 HG3 0.02 0.10 -0.13 -0.04 1.67 1.62 2breA1 ARG 65 HD2 -0.07 -0.01 -0.15 -0.04 3.22 2.96 2breA1 ARG 65 HD3 -0.16 0.00 -0.12 -0.04 3.22 2.90 2breA1 ILE 66 H 0.03 0.84 0.40 -0.55 8.25 8.97 2breA1 ILE 66 HA 0.03 0.32 1.20 -0.75 4.18 4.98 2breA1 ILE 66 HB 0.02 0.00 0.18 -0.04 1.89 2.05 2breA1 ILE 66 HG12 0.02 -0.00 0.01 -0.04 1.49 1.47 2breA1 ILE 66 HG13 0.02 -0.07 -0.23 -0.04 1.21 0.89 2breA1 ILE 66 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 2breA1 ILE 66 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 2breA1 THR 67 H 0.02 0.63 0.33 -0.55 8.28 8.71 2breA1 THR 67 HA 0.01 0.32 1.14 -0.75 4.39 5.11 2breA1 THR 67 HB 0.01 -0.09 0.15 -0.04 4.32 4.34 2breA1 THR 67 HG23 0.00 0.03 -0.10 -0.04 1.22 1.12 2breA1 PRO 68 HA 0.01 0.08 0.90 -0.51 4.44 4.93 2breA1 PRO 68 HB2 0.02 0.03 0.17 -0.04 2.28 2.46 2breA1 PRO 68 HB3 0.04 0.06 0.18 -0.04 2.02 2.26 2breA1 PRO 68 HG2 0.01 -0.02 0.26 -0.04 2.03 2.24 2breA1 PRO 68 HG3 0.03 -0.01 0.03 -0.04 2.03 2.03 2breA1 PRO 68 HD2 0.01 0.47 0.39 -0.04 3.68 4.51 2breA1 PRO 68 HD3 0.03 0.05 -0.02 -0.04 3.65 3.68 2breA1 LYS 69 H -0.02 1.01 0.34 -0.55 8.42 9.20 2breA1 LYS 69 HA -0.01 0.19 0.89 -0.75 4.32 4.64 2breA1 LYS 69 HB2 -0.05 0.00 0.15 -0.04 1.87 1.93 2breA1 LYS 69 HB3 -0.02 -0.10 0.09 -0.04 1.79 1.72 2breA1 LYS 69 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 2breA1 LYS 69 HG3 -0.02 0.08 -0.41 -0.04 1.46 1.08 2breA1 LYS 69 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.48 2breA1 LYS 69 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 2breA1 LYS 69 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 2breA1 LYS 69 HE3 -0.01 0.03 -0.10 -0.04 2.99 2.87 2breA1 PRO 70 HA 0.01 0.06 0.46 -0.51 4.44 4.45 2breA1 PRO 70 HB2 0.00 0.01 0.10 -0.04 2.28 2.35 2breA1 PRO 70 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 2breA1 PRO 70 HG2 0.00 0.08 0.10 -0.04 2.03 2.17 2breA1 PRO 70 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2breA1 PRO 70 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2breA1 PRO 70 HD3 0.00 0.31 -0.35 -0.04 3.65 3.58 2breA1 GLU 71 H 0.00 0.14 -0.12 -0.55 8.60 8.08 2breA1 GLU 71 HA 0.01 0.07 0.35 -0.75 4.29 3.97 2breA1 GLU 71 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2breA1 GLU 71 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2breA1 GLU 71 HG2 0.01 0.00 -0.01 -0.04 2.34 2.31 2breA1 GLU 71 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2breA1 GLN 72 H -0.00 0.22 -0.43 -0.55 8.47 7.72 2breA1 GLN 72 HA 0.03 0.20 0.84 -0.75 4.36 4.68 2breA1 GLN 72 HB2 -0.04 0.01 0.00 -0.04 2.15 2.08 2breA1 GLN 72 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 2breA1 GLN 72 HG2 0.03 0.05 -0.11 -0.04 2.40 2.32 2breA1 GLN 72 HG3 0.01 -0.13 -0.17 -0.04 2.39 2.06 2breA1 GLN 72 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.86 2breA1 GLN 72 HE22 0.03 0.02 -0.05 -0.04 7.69 7.65 2breA1 LYS 73 H 0.01 0.37 -0.15 -0.55 8.42 8.09 2breA1 LYS 73 HA 0.01 -0.06 0.32 -0.75 4.32 3.84 2breA1 LYS 73 HB2 0.05 0.14 -0.13 -0.04 1.87 1.89 2breA1 LYS 73 HB3 0.04 -0.03 0.17 -0.04 1.79 1.93 2breA1 LYS 73 HG2 0.02 -0.06 0.04 -0.04 1.46 1.43 2breA1 LYS 73 HG3 0.03 0.10 -0.10 -0.04 1.46 1.45 2breA1 LYS 73 HD2 0.05 0.01 -0.06 -0.04 1.69 1.64 2breA1 LYS 73 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.62 2breA1 LYS 73 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.93 2breA1 LYS 73 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2breA1 VAL 74 H -0.05 0.39 -0.10 -0.55 8.24 7.92 2breA1 VAL 74 HA -0.18 0.37 1.07 -0.75 4.13 4.63 2breA1 VAL 74 HB -0.16 -0.09 -0.04 -0.04 2.12 1.79 2breA1 VAL 74 HG13 -0.25 -0.03 -0.25 -0.04 0.97 0.40 2breA1 VAL 74 HG23 -0.63 0.10 -0.20 -0.04 0.95 0.17 2breA1 LEU 75 H -0.12 0.57 0.32 -0.55 8.37 8.60 2breA1 LEU 75 HA -0.01 0.12 0.94 -0.75 4.35 4.65 2breA1 LEU 75 HB2 0.05 0.04 -0.09 -0.04 1.64 1.60 2breA1 LEU 75 HB3 0.00 -0.05 0.11 -0.04 1.64 1.66 2breA1 LEU 75 HG 0.07 -0.03 -0.34 -0.04 1.64 1.30 2breA1 LEU 75 HD13 0.07 0.03 -0.09 -0.04 0.93 0.90 2breA1 LEU 75 HD23 0.22 0.01 -0.06 -0.04 0.89 1.01 2breA1 GLU 76 H -0.00 0.61 0.23 -0.55 8.60 8.90 2breA1 GLU 76 HA -0.01 0.38 1.28 -0.75 4.29 5.19 2breA1 GLU 76 HB2 -0.00 0.09 0.20 -0.04 2.09 2.34 2breA1 GLU 76 HB3 0.01 -0.02 -0.04 -0.04 1.99 1.90 2breA1 GLU 76 HG2 -0.03 -0.01 -0.05 -0.04 2.34 2.21 2breA1 GLU 76 HG3 -0.06 -0.05 -0.20 -0.04 2.34 1.99 2breA1 ILE 77 H 0.02 0.63 0.37 -0.55 8.25 8.71 2breA1 ILE 77 HA 0.03 0.21 1.06 -0.75 4.18 4.72 2breA1 ILE 77 HB 0.03 -0.08 0.23 -0.04 1.89 2.03 2breA1 ILE 77 HG12 0.02 -0.02 -0.06 -0.04 1.49 1.38 2breA1 ILE 77 HG13 0.04 0.07 -0.20 -0.04 1.21 1.08 2breA1 ILE 77 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 2breA1 ILE 77 HD13 0.09 0.01 -0.12 -0.04 0.88 0.82 2breA1 ARG 78 H 0.04 0.96 0.41 -0.55 8.46 9.31 2breA1 ARG 78 HA 0.00 0.31 1.23 -0.75 4.34 5.13 2breA1 ARG 78 HB2 0.05 -0.07 0.01 -0.04 1.90 1.85 2breA1 ARG 78 HB3 0.09 0.08 0.16 -0.04 1.80 2.09 2breA1 ARG 78 HG2 0.16 -0.03 -0.10 -0.04 1.67 1.65 2breA1 ARG 78 HG3 0.10 -0.03 -0.33 -0.04 1.67 1.36 2breA1 ARG 78 HD2 -0.02 0.13 0.16 -0.04 3.22 3.44 2breA1 ARG 78 HD3 0.03 -0.08 -0.12 -0.04 3.22 3.00 2breA1 ASP 79 H -0.08 0.55 0.50 -0.55 8.40 8.83 2breA1 ASP 79 HA -0.24 0.39 0.95 -0.75 4.63 4.98 2breA1 ASP 79 HB2 -0.21 0.07 0.21 -0.04 2.71 2.74 2breA1 ASP 79 HB3 -0.11 0.01 -0.00 -0.04 2.70 2.56 2breA1 SER 80 H -0.55 0.37 0.28 -0.55 8.46 8.02 2breA1 SER 80 HA -0.27 0.36 1.06 -0.75 4.49 4.89 2breA1 SER 80 HB2 -0.29 0.16 0.32 -0.04 3.95 4.10 2breA1 SER 80 HB3 -0.83 -0.07 0.15 -0.04 3.93 3.14 2breA1 GLY 81 H -0.21 -0.06 -0.48 -0.55 8.43 7.14 2breA1 GLY 81 HA2 -0.18 0.14 0.20 -0.51 4.01 3.66 2breA1 GLY 81 HA3 -0.15 -0.13 0.06 -0.51 4.01 3.28 2breA1 ILE 82 H -0.08 0.34 0.16 -0.55 8.25 8.11 2breA1 ILE 82 HA -0.05 0.16 0.42 -0.75 4.18 3.95 2breA1 ILE 82 HB -0.04 -0.02 0.09 -0.04 1.89 1.88 2breA1 ILE 82 HG12 -0.03 -0.04 0.03 -0.04 1.49 1.41 2breA1 ILE 82 HG13 -0.02 0.04 0.09 -0.04 1.21 1.28 2breA1 ILE 82 HG23 -0.05 0.05 -0.03 -0.04 0.93 0.86 2breA1 ILE 82 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 2breA1 GLY 83 H -0.08 -0.10 -0.42 -0.55 8.43 7.29 2breA1 GLY 83 HA2 -0.06 -0.01 0.04 -0.51 4.01 3.47 2breA1 GLY 83 HA3 -0.04 0.25 0.21 -0.51 4.01 3.93 2breA1 MET 84 H -0.04 0.23 -0.08 -0.55 8.47 8.04 2breA1 MET 84 HA -0.07 0.14 0.78 -0.75 4.52 4.62 2breA1 MET 84 HB2 -0.10 0.00 -0.07 -0.04 2.15 1.94 2breA1 MET 84 HB3 -0.12 -0.03 -0.18 -0.04 2.03 1.66 2breA1 MET 84 HG2 -0.13 0.05 -0.16 -0.04 2.63 2.35 2breA1 MET 84 HG3 -0.12 -0.04 -0.54 -0.04 2.56 1.82 2breA1 MET 84 HE3 -0.23 0.00 -0.16 -0.04 2.10 1.67 2breA1 THR 85 H -0.06 0.11 0.07 -0.55 8.28 7.86 2breA1 THR 85 HA -0.01 0.23 0.46 -0.75 4.39 4.31 2breA1 THR 85 HB -0.05 0.06 0.11 -0.04 4.32 4.40 2breA1 THR 85 HG23 -0.02 0.05 -0.06 -0.04 1.22 1.14 2breA1 LYS 86 H -0.24 0.24 0.14 -0.55 8.42 8.01 2breA1 LYS 86 HA -0.33 0.13 0.34 -0.75 4.32 3.69 2breA1 LYS 86 HB2 -1.57 0.10 0.10 -0.04 1.87 0.46 2breA1 LYS 86 HB3 -0.40 -0.03 0.11 -0.04 1.79 1.43 2breA1 LYS 86 HG2 -0.20 -0.03 -0.26 -0.04 1.46 0.93 2breA1 LYS 86 HG3 -0.36 0.01 -0.03 -0.04 1.46 1.04 2breA1 LYS 86 HD2 -0.45 0.04 -0.05 -0.04 1.69 1.19 2breA1 LYS 86 HD3 -0.15 -0.00 -0.04 -0.04 1.68 1.45 2breA1 LYS 86 HE2 0.09 -0.03 -0.07 -0.04 2.99 2.94 2breA1 LYS 86 HE3 0.12 0.02 -0.07 -0.04 2.99 3.02 2breA1 ALA 87 H -0.13 0.11 -0.16 -0.55 8.40 7.67 2breA1 ALA 87 HA -0.11 0.12 0.40 -0.75 4.34 4.00 2breA1 ALA 87 HB3 -0.07 0.03 0.03 -0.04 1.41 1.37 2breA1 GLU 88 H -0.10 0.07 -0.37 -0.55 8.60 7.65 2breA1 GLU 88 HA -0.10 0.06 0.42 -0.75 4.29 3.92 2breA1 GLU 88 HB2 -0.10 -0.03 0.11 -0.04 2.09 2.03 2breA1 GLU 88 HB3 -0.12 0.07 0.01 -0.04 1.99 1.91 2breA1 GLU 88 HG2 -0.07 0.07 0.01 -0.04 2.34 2.31 2breA1 GLU 88 HG3 -0.07 -0.07 0.00 -0.04 2.34 2.16 2breA1 LEU 89 H -0.13 0.56 -0.28 -0.55 8.37 7.98 2breA1 LEU 89 HA -0.35 0.01 0.31 -0.75 4.35 3.57 2breA1 LEU 89 HB2 -0.02 0.14 0.06 -0.04 1.64 1.77 2breA1 LEU 89 HB3 -0.05 -0.02 -0.10 -0.04 1.64 1.43 2breA1 LEU 89 HG -0.08 0.05 -0.20 -0.04 1.64 1.36 2breA1 LEU 89 HD13 0.11 -0.00 -0.16 -0.04 0.93 0.83 2breA1 LEU 89 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.57 2breA1 ILE 90 H -0.09 0.45 -0.25 -0.55 8.25 7.82 2breA1 ILE 90 HA 0.08 0.05 0.31 -0.75 4.18 3.87 2breA1 ILE 90 HB -0.16 0.07 0.15 -0.04 1.89 1.91 2breA1 ILE 90 HG12 -0.17 -0.02 -0.06 -0.04 1.49 1.21 2breA1 ILE 90 HG13 -0.02 0.12 0.04 -0.04 1.21 1.30 2breA1 ILE 90 HG23 -0.33 -0.01 -0.17 -0.04 0.93 0.38 2breA1 ILE 90 HD13 -0.31 -0.03 -0.10 -0.04 0.88 0.40 2breA1 ASN 91 H -0.11 0.60 -0.08 -0.55 8.53 8.40 2breA1 ASN 91 HA -0.04 0.01 0.40 -0.75 4.76 4.37 2breA1 ASN 91 HB2 -0.07 0.13 0.13 -0.04 2.88 3.03 2breA1 ASN 91 HB3 -0.08 0.01 0.10 -0.04 2.79 2.78 2breA1 ASN 91 HD21 -0.01 0.02 -0.00 -0.04 7.03 7.00 2breA1 ASN 91 HD22 -0.02 0.00 0.03 -0.04 7.74 7.71 2breA1 ASN 92 H -0.17 0.78 0.01 -0.55 8.53 8.59 2breA1 ASN 92 HA -0.13 -0.02 0.41 -0.75 4.76 4.26 2breA1 ASN 92 HB2 -0.31 0.13 0.11 -0.04 2.88 2.77 2breA1 ASN 92 HB3 -0.29 -0.04 -0.06 -0.04 2.79 2.37 2breA1 ASN 92 HD21 -0.12 -0.02 -0.02 -0.04 7.03 6.82 2breA1 ASN 92 HD22 -0.19 -0.01 -0.09 -0.04 7.74 7.41 2breA1 LEU 93 H -0.44 0.49 -0.17 -0.55 8.37 7.70 2breA1 LEU 93 HA -0.39 0.12 0.74 -0.75 4.35 4.06 2breA1 LEU 93 HB2 -1.47 0.14 -0.01 -0.04 1.64 0.26 2breA1 LEU 93 HB3 -1.40 -0.06 0.00 -0.04 1.64 0.14 2breA1 LEU 93 HG -0.87 0.03 0.02 -0.04 1.64 0.78 2breA1 LEU 93 HD13 -1.69 -0.01 -0.07 -0.04 0.93 -0.88 2breA1 LEU 93 HD23 -1.26 -0.01 -0.21 -0.04 0.89 -0.63 2breA1 GLY 94 H -0.16 0.45 -0.13 -0.55 8.43 8.05 2breA1 GLY 94 HA2 0.37 0.14 0.87 -0.51 4.01 4.88 2breA1 GLY 94 HA3 -0.14 0.08 0.29 -0.51 4.01 3.72 2breA1 THR 95 H 0.06 0.29 -0.04 -0.55 8.28 8.05 2breA1 THR 95 HA 0.15 0.10 1.07 -0.75 4.39 4.95 2breA1 THR 95 HB 0.04 0.02 0.17 -0.04 4.32 4.51 2breA1 THR 95 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.14 2breA1 ILE 96 H 0.02 0.65 0.26 -0.55 8.25 8.63 2breA1 ILE 96 HA 0.03 0.04 0.40 -0.75 4.18 3.89 2breA1 ILE 96 HB -0.02 0.11 0.11 -0.04 1.89 2.05 2breA1 ILE 96 HG12 -0.02 0.09 0.01 -0.04 1.49 1.52 2breA1 ILE 96 HG13 -0.03 -0.00 -0.06 -0.04 1.21 1.07 2breA1 ILE 96 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2breA1 ILE 96 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2breA1 ALA 97 H 0.09 0.15 -0.41 -0.55 8.40 7.69 2breA1 ALA 97 HA 0.08 0.13 0.45 -0.75 4.34 4.25 2breA1 ALA 97 HB3 0.21 0.03 0.00 -0.04 1.41 1.61 2breA1 LYS 98 H 0.07 0.59 -0.42 -0.55 8.42 8.10 2breA1 LYS 98 HA 0.04 -0.09 0.24 -0.75 4.32 3.76 2breA1 LYS 98 HB2 0.06 0.20 0.18 -0.04 1.87 2.27 2breA1 LYS 98 HB3 0.04 -0.01 0.11 -0.04 1.79 1.90 2breA1 LYS 98 HG2 0.03 0.01 -0.22 -0.04 1.46 1.24 2breA1 LYS 98 HG3 0.04 -0.18 0.02 -0.04 1.46 1.30 2breA1 LYS 98 HD2 0.05 0.04 0.04 -0.04 1.69 1.78 2breA1 LYS 98 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 2breA1 LYS 98 HE2 0.03 0.07 0.01 -0.04 2.99 3.05 2breA1 LYS 98 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 2breA1 SER 99 H 0.04 0.24 -0.10 -0.55 8.46 8.10 2breA1 SER 99 HA 0.04 0.04 0.42 -0.75 4.49 4.25 2breA1 SER 99 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 2breA1 SER 99 HB3 0.05 0.04 -0.01 -0.04 3.93 3.97 2breA1 GLY 100 H 0.07 0.15 -0.15 -0.55 8.43 7.95 2breA1 GLY 100 HA2 0.18 0.05 0.44 -0.51 4.01 4.16 2breA1 GLY 100 HA3 0.12 0.19 0.33 -0.51 4.01 4.14 2breA1 THR 101 H 0.05 0.71 -0.12 -0.55 8.28 8.38 2breA1 THR 101 HA 0.06 0.01 0.39 -0.75 4.39 4.10 2breA1 THR 101 HB -0.09 0.04 -0.05 -0.04 4.32 4.17 2breA1 THR 101 HG23 -0.17 0.03 -0.04 -0.04 1.22 1.00 2breA1 LYS 102 H 0.03 0.52 -0.15 -0.55 8.42 8.26 2breA1 LYS 102 HA -0.01 0.02 0.45 -0.75 4.32 4.02 2breA1 LYS 102 HB2 0.01 -0.06 0.12 -0.04 1.87 1.91 2breA1 LYS 102 HB3 0.04 0.13 0.18 -0.04 1.79 2.10 2breA1 LYS 102 HG2 0.01 0.01 -0.22 -0.04 1.46 1.22 2breA1 LYS 102 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2breA1 LYS 102 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.60 2breA1 LYS 102 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2breA1 LYS 102 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 2breA1 LYS 102 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 2breA1 ALA 103 H 0.09 0.58 -0.08 -0.55 8.40 8.44 2breA1 ALA 103 HA 0.08 0.02 0.43 -0.75 4.34 4.12 2breA1 ALA 103 HB3 0.30 0.03 0.10 -0.04 1.41 1.81 2breA1 PHE 104 H 0.04 0.60 -0.11 -0.55 8.34 8.32 2breA1 PHE 104 HA -1.27 0.01 0.39 -0.75 4.62 2.99 2breA1 PHE 104 HB2 -0.50 0.08 0.09 -0.04 3.15 2.78 2breA1 PHE 104 HB3 -0.26 0.07 0.10 -0.04 3.06 2.94 2breA1 PHE 104 HD2 -0.85 0.03 -0.10 -0.04 7.28 6.32 2breA1 PHE 104 HE2 -0.10 0.01 -0.17 -0.04 7.38 7.07 2breA1 PHE 104 HZ -0.11 -0.02 0.02 -0.04 7.32 7.17 2breA1 MET 105 H -0.09 0.61 -0.16 -0.55 8.47 8.28 2breA1 MET 105 HA -0.29 -0.00 0.38 -0.75 4.52 3.85 2breA1 MET 105 HB2 -0.08 0.14 0.19 -0.04 2.15 2.36 2breA1 MET 105 HB3 -0.10 -0.04 -0.03 -0.04 2.03 1.82 2breA1 MET 105 HG2 -0.07 0.18 0.10 -0.04 2.63 2.79 2breA1 MET 105 HG3 -0.07 -0.06 -0.03 -0.04 2.56 2.35 2breA1 MET 105 HE3 -0.08 -0.00 -0.08 -0.04 2.10 1.89 2breA1 GLU 106 H -0.10 0.47 -0.25 -0.55 8.60 8.17 2breA1 GLU 106 HA -0.08 0.02 0.45 -0.75 4.29 3.93 2breA1 GLU 106 HB2 -0.02 0.15 0.16 -0.04 2.09 2.34 2breA1 GLU 106 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 2breA1 GLU 106 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.25 2breA1 GLU 106 HG3 -0.03 0.14 0.08 -0.04 2.34 2.49 2breA1 ALA 107 H -0.21 0.46 -0.20 -0.55 8.40 7.90 2breA1 ALA 107 HA -0.04 0.04 0.41 -0.75 4.34 3.99 2breA1 ALA 107 HB3 -0.17 0.02 0.07 -0.04 1.41 1.30 2breA1 LEU 108 H -0.48 0.71 -0.11 -0.55 8.37 7.95 2breA1 LEU 108 HA -0.26 0.05 0.36 -0.75 4.35 3.74 2breA1 LEU 108 HB2 -0.37 0.13 0.13 -0.04 1.64 1.49 2breA1 LEU 108 HB3 -0.27 -0.02 -0.04 -0.04 1.64 1.27 2breA1 LEU 108 HG -1.42 0.12 -0.08 -0.04 1.64 0.22 2breA1 LEU 108 HD13 -0.50 -0.03 -0.10 -0.04 0.93 0.26 2breA1 LEU 108 HD23 -0.40 -0.02 -0.29 -0.04 0.89 0.13 2breA1 SER 109 H -0.16 0.53 -0.20 -0.55 8.46 8.08 2breA1 SER 109 HA -0.08 0.02 0.42 -0.75 4.49 4.10 2breA1 SER 109 HB2 -0.07 0.12 0.13 -0.04 3.95 4.08 2breA1 SER 109 HB3 -0.05 -0.06 0.06 -0.04 3.93 3.83 2breA1 ALA 110 H -0.08 0.31 -0.50 -0.55 8.40 7.58 2breA1 ALA 110 HA -0.03 0.06 0.58 -0.75 4.34 4.20 2breA1 ALA 110 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.47 2breA1 GLY 111 H -0.06 0.40 -0.51 -0.55 8.43 7.71 2breA1 GLY 111 HA2 -0.03 0.02 0.26 -0.51 4.01 3.75 2breA1 GLY 111 HA3 -0.01 0.11 0.82 -0.51 4.01 4.41 2breA1 ALA 112 H -0.07 0.51 0.08 -0.55 8.40 8.38 2breA1 ALA 112 HA 0.03 0.02 0.36 -0.75 4.34 3.99 2breA1 ALA 112 HB3 -0.03 -0.03 -0.22 -0.04 1.41 1.09 2breA1 ASP 113 H 0.08 0.08 0.14 -0.55 8.40 8.15 2breA1 ASP 113 HA 0.07 0.24 0.72 -0.75 4.63 4.90 2breA1 ASP 113 HB2 0.10 0.14 0.10 -0.04 2.71 3.01 2breA1 ASP 113 HB3 0.12 -0.06 0.07 -0.04 2.70 2.79 2breA1 VAL 114 H -0.02 0.23 0.14 -0.55 8.24 8.04 2breA1 VAL 114 HA 0.19 0.13 0.32 -0.75 4.13 4.01 2breA1 VAL 114 HB -1.00 -0.04 0.03 -0.04 2.12 1.07 2breA1 VAL 114 HG13 -0.13 0.01 -0.04 -0.04 0.97 0.78 2breA1 VAL 114 HG23 -0.17 0.04 0.02 -0.04 0.95 0.80 2breA1 SER 115 H 0.06 0.09 -0.35 -0.55 8.46 7.72 2breA1 SER 115 HA 0.01 0.08 0.36 -0.75 4.49 4.19 2breA1 SER 115 HB2 0.07 0.04 0.10 -0.04 3.95 4.13 2breA1 SER 115 HB3 0.21 0.00 0.07 -0.04 3.93 4.17 2breA1 MET 116 H 0.19 0.51 -0.64 -0.55 8.47 7.98 2breA1 MET 116 HA 0.10 0.12 0.58 -0.75 4.52 4.56 2breA1 MET 116 HB2 0.43 0.22 -0.00 -0.04 2.15 2.75 2breA1 MET 116 HB3 0.41 -0.04 0.04 -0.04 2.03 2.40 2breA1 MET 116 HG2 0.15 -0.09 -0.05 -0.04 2.63 2.60 2breA1 MET 116 HG3 0.19 -0.02 0.02 -0.04 2.56 2.71 2breA1 MET 116 HE3 0.14 0.00 -0.00 -0.04 2.10 2.20 2breA1 ILE 117 H -0.08 0.52 -0.28 -0.55 8.25 7.86 2breA1 ILE 117 HA -1.77 0.05 0.22 -0.75 4.18 1.93 2breA1 ILE 117 HB -0.35 0.19 0.08 -0.04 1.89 1.77 2breA1 ILE 117 HG12 -0.23 -0.18 -0.68 -0.04 1.49 0.36 2breA1 ILE 117 HG13 -0.78 -0.02 -0.12 -0.04 1.21 0.25 2breA1 ILE 117 HG23 -0.11 -0.00 -0.10 -0.04 0.93 0.67 2breA1 ILE 117 HD13 0.02 0.03 -0.13 -0.04 0.88 0.77 2breA1 GLY 118 H -0.10 0.24 -0.41 -0.55 8.43 7.62 2breA1 GLY 118 HA2 -0.07 -0.11 0.32 -0.51 4.01 3.65 2breA1 GLY 118 HA3 -0.06 0.12 0.23 -0.51 4.01 3.79 2breA1 GLN 119 H 0.00 0.41 -0.23 -0.55 8.47 8.11 2breA1 GLN 119 HA -0.10 0.06 0.41 -0.75 4.36 3.98 2breA1 GLN 119 HB2 0.05 0.20 0.10 -0.04 2.15 2.46 2breA1 GLN 119 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.81 2breA1 GLN 119 HG2 -0.01 -0.05 0.06 -0.04 2.40 2.35 2breA1 GLN 119 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.38 2breA1 GLN 119 HE21 -0.07 0.02 -0.03 -0.04 6.97 6.85 2breA1 GLN 119 HE22 -0.05 -0.03 -0.05 -0.04 7.69 7.51 2breA1 PHE 120 H 0.12 0.36 -0.55 -0.55 8.34 7.72 2breA1 PHE 120 HA -0.03 0.21 0.81 -0.75 4.62 4.86 2breA1 PHE 120 HB2 -0.24 0.05 0.04 -0.04 3.15 2.96 2breA1 PHE 120 HB3 -0.00 0.01 0.17 -0.04 3.06 3.20 2breA1 PHE 120 HD2 0.00 0.07 -0.10 -0.04 7.28 7.22 2breA1 PHE 120 HE2 0.14 -0.00 -0.16 -0.04 7.38 7.32 2breA1 PHE 120 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 2breA1 GLY 121 H -0.02 0.52 -0.30 -0.55 8.43 8.08 2breA1 GLY 121 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2breA1 GLY 121 HA3 0.01 0.07 0.36 -0.51 4.01 3.95 2breA1 VAL 122 H 0.01 0.29 -0.43 -0.55 8.24 7.56 2breA1 VAL 122 HA 0.15 0.21 0.90 -0.75 4.13 4.63 2breA1 VAL 122 HB 0.34 -0.07 0.09 -0.04 2.12 2.44 2breA1 VAL 122 HG13 0.13 0.08 -0.22 -0.04 0.97 0.92 2breA1 VAL 122 HG23 -0.03 0.01 -0.18 -0.04 0.95 0.71 2breA1 GLY 123 H 0.00 0.22 -0.28 -0.55 8.43 7.82 2breA1 GLY 123 HA2 -0.05 0.04 0.13 -0.51 4.01 3.62 2breA1 GLY 123 HA3 -0.02 0.07 0.15 -0.51 4.01 3.71 2breA1 PHE 124 H 0.08 0.12 -0.42 -0.55 8.34 7.57 2breA1 PHE 124 HA -0.15 0.06 0.28 -0.75 4.62 4.06 2breA1 PHE 124 HB2 -0.27 0.03 -0.00 -0.04 3.15 2.86 2breA1 PHE 124 HB3 -0.54 0.00 -0.02 -0.04 3.06 2.46 2breA1 PHE 124 HD2 -1.00 -0.00 -0.10 -0.04 7.28 6.14 2breA1 PHE 124 HE2 -0.18 0.02 -0.11 -0.04 7.38 7.08 2breA1 PHE 124 HZ -0.16 0.01 -0.14 -0.04 7.32 6.99 2breA1 TYR 125 H 0.01 0.29 -0.26 -0.55 8.29 7.78 2breA1 TYR 125 HA -0.14 0.06 0.29 -0.75 4.56 4.01 2breA1 TYR 125 HB2 0.06 0.09 -0.02 -0.04 3.06 3.15 2breA1 TYR 125 HB3 0.12 0.01 0.06 -0.04 2.98 3.13 2breA1 TYR 125 HD2 0.18 0.11 0.01 -0.04 7.15 7.40 2breA1 TYR 125 HE2 0.23 0.03 -0.01 -0.04 6.85 7.06 2breA1 SER 126 H -0.02 0.51 -0.63 -0.55 8.46 7.77 2breA1 SER 126 HA 0.05 0.08 0.35 -0.75 4.49 4.22 2breA1 SER 126 HB2 0.03 -0.07 0.03 -0.04 3.95 3.89 2breA1 SER 126 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 2breA1 LEU 127 H -0.23 0.46 -0.30 -0.55 8.37 7.75 2breA1 LEU 127 HA -0.19 -0.00 0.37 -0.75 4.35 3.78 2breA1 LEU 127 HB2 -0.36 -0.04 0.01 -0.04 1.64 1.21 2breA1 LEU 127 HB3 -0.31 0.04 0.08 -0.04 1.64 1.41 2breA1 LEU 127 HG -0.81 -0.00 -0.06 -0.04 1.64 0.73 2breA1 LEU 127 HD13 -1.16 0.01 -0.37 -0.04 0.93 -0.63 2breA1 LEU 127 HD23 -0.80 -0.00 -0.08 -0.04 0.89 -0.03 2breA1 PHE 128 H -0.01 0.39 -0.43 -0.55 8.34 7.74 2breA1 PHE 128 HA -0.06 0.32 0.51 -0.75 4.62 4.64 2breA1 PHE 128 HB2 -0.01 0.06 0.02 -0.04 3.15 3.17 2breA1 PHE 128 HB3 -0.01 0.06 0.12 -0.04 3.06 3.19 2breA1 PHE 128 HD2 0.01 0.18 -0.02 -0.04 7.28 7.42 2breA1 PHE 128 HE2 0.12 -0.01 -0.25 -0.04 7.38 7.20 2breA1 PHE 128 HZ 0.24 -0.07 -0.17 -0.04 7.32 7.28 2breA1 LEU 129 H -0.04 0.36 -0.65 -0.55 8.37 7.49 2breA1 LEU 129 HA 0.05 0.26 0.54 -0.75 4.35 4.44 2breA1 LEU 129 HB2 -0.02 0.06 0.15 -0.04 1.64 1.79 2breA1 LEU 129 HB3 0.06 -0.12 0.05 -0.04 1.64 1.59 2breA1 LEU 129 HG 0.03 0.00 0.06 -0.04 1.64 1.69 2breA1 LEU 129 HD13 0.04 -0.06 0.01 -0.04 0.93 0.89 2breA1 LEU 129 HD23 0.04 0.04 0.03 -0.04 0.89 0.95 2breA1 VAL 130 H -0.24 0.29 -0.04 -0.55 8.24 7.70 2breA1 VAL 130 HA -0.07 0.24 0.98 -0.75 4.13 4.52 2breA1 VAL 130 HB -0.27 -0.04 0.13 -0.04 2.12 1.90 2breA1 VAL 130 HG13 -0.35 -0.01 -0.17 -0.04 0.97 0.39 2breA1 VAL 130 HG23 -1.16 0.00 -0.07 -0.04 0.95 -0.31 2breA1 ALA 131 H -0.15 0.34 0.15 -0.55 8.40 8.19 2breA1 ALA 131 HA -0.03 0.15 0.94 -0.75 4.34 4.65 2breA1 ALA 131 HB3 -0.17 -0.00 -0.12 -0.04 1.41 1.08 2breA1 ASP 132 H 0.09 0.48 0.22 -0.55 8.40 8.64 2breA1 ASP 132 HA 0.24 0.24 0.88 -0.75 4.63 5.24 2breA1 ASP 132 HB2 0.09 -0.00 0.18 -0.04 2.71 2.94 2breA1 ASP 132 HB3 0.08 0.03 0.04 -0.04 2.70 2.81 2breA1 ARG 133 H 0.12 0.21 0.04 -0.55 8.46 8.28 2breA1 ARG 133 HA 0.23 0.18 0.79 -0.75 4.34 4.78 2breA1 ARG 133 HB2 -0.00 0.13 -0.15 -0.04 1.90 1.83 2breA1 ARG 133 HB3 -0.02 -0.03 0.02 -0.04 1.80 1.74 2breA1 ARG 133 HG2 -0.20 -0.02 -0.18 -0.04 1.67 1.24 2breA1 ARG 133 HG3 -0.07 -0.02 -0.02 -0.04 1.67 1.51 2breA1 ARG 133 HD2 -0.28 0.01 -0.05 -0.04 3.22 2.87 2breA1 ARG 133 HD3 -0.88 0.01 -0.06 -0.04 3.22 2.25 2breA1 VAL 134 H 0.22 0.56 0.36 -0.55 8.24 8.83 2breA1 VAL 134 HA 0.29 0.31 1.02 -0.75 4.13 4.99 2breA1 VAL 134 HB -0.16 0.01 -0.21 -0.04 2.12 1.72 2breA1 VAL 134 HG13 0.36 -0.01 -0.06 -0.04 0.97 1.23 2breA1 VAL 134 HG23 0.13 -0.00 -0.24 -0.04 0.95 0.80 2breA1 GLN 135 H 0.29 0.65 0.35 -0.55 8.47 9.21 2breA1 GLN 135 HA 0.30 0.30 1.17 -0.75 4.36 5.38 2breA1 GLN 135 HB2 0.36 0.03 0.17 -0.04 2.15 2.67 2breA1 GLN 135 HB3 0.22 -0.03 -0.00 -0.04 2.02 2.17 2breA1 GLN 135 HG2 0.17 0.02 -0.03 -0.04 2.40 2.52 2breA1 GLN 135 HG3 0.20 -0.01 -0.13 -0.04 2.39 2.40 2breA1 GLN 135 HE21 0.13 0.01 -0.08 -0.04 6.97 6.99 2breA1 GLN 135 HE22 0.03 -0.01 -0.10 -0.04 7.69 7.57 2breA1 VAL 136 H 0.43 0.85 0.37 -0.55 8.24 9.35 2breA1 VAL 136 HA 0.16 0.32 1.16 -0.75 4.13 5.01 2breA1 VAL 136 HB 0.25 -0.08 0.21 -0.04 2.12 2.46 2breA1 VAL 136 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.69 2breA1 VAL 136 HG23 0.17 -0.00 -0.11 -0.04 0.95 0.97 2breA1 ILE 137 H 0.10 0.65 0.34 -0.55 8.25 8.79 2breA1 ILE 137 HA 0.12 0.30 1.03 -0.75 4.18 4.88 2breA1 ILE 137 HB 0.06 -0.07 0.21 -0.04 1.89 2.05 2breA1 ILE 137 HG12 0.11 -0.00 -0.07 -0.04 1.49 1.48 2breA1 ILE 137 HG13 0.12 -0.02 -0.15 -0.04 1.21 1.11 2breA1 ILE 137 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 2breA1 ILE 137 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.86 2breA1 SER 138 H 0.11 0.61 0.40 -0.55 8.46 9.03 2breA1 SER 138 HA 0.02 0.30 1.22 -0.75 4.49 5.27 2breA1 SER 138 HB2 -0.01 -0.06 -0.20 -0.04 3.95 3.64 2breA1 SER 138 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 2breA1 LYS 139 H 0.00 0.77 0.29 -0.55 8.42 8.93 2breA1 LYS 139 HA 0.06 0.16 0.81 -0.75 4.32 4.60 2breA1 LYS 139 HB2 0.03 -0.07 -0.16 -0.04 1.87 1.63 2breA1 LYS 139 HB3 0.01 -0.10 -0.05 -0.04 1.79 1.62 2breA1 LYS 139 HG2 0.01 0.30 -0.20 -0.04 1.46 1.53 2breA1 LYS 139 HG3 0.01 0.01 -0.37 -0.04 1.46 1.08 2breA1 LYS 139 HD2 0.04 0.07 -0.16 -0.04 1.69 1.61 2breA1 LYS 139 HD3 0.03 -0.20 -0.04 -0.04 1.68 1.43 2breA1 LYS 139 HE2 0.02 -0.17 0.09 -0.04 2.99 2.89 2breA1 LYS 139 HE3 0.02 0.03 0.00 -0.04 2.99 2.99 2breA1 SER 140 H 0.04 0.19 -0.05 -0.55 8.46 8.09 2breA1 SER 140 HA -0.01 0.38 0.76 -0.75 4.49 4.87 2breA1 SER 140 HB2 -0.02 -0.10 -0.43 -0.04 3.95 3.36 2breA1 SER 140 HB3 0.01 -0.06 -0.17 -0.04 3.93 3.68 2breA1 ASN 141 H -0.01 0.26 0.18 -0.55 8.53 8.42 2breA1 ASN 141 HA 0.01 0.19 0.46 -0.75 4.76 4.67 2breA1 ASN 141 HB2 -0.00 -0.07 0.12 -0.04 2.88 2.89 2breA1 ASN 141 HB3 0.00 -0.00 0.10 -0.04 2.79 2.84 2breA1 ASN 141 HD21 -0.01 0.49 0.19 -0.04 7.03 7.66 2breA1 ASN 141 HD22 -0.01 -0.14 0.11 -0.04 7.74 7.66 2breA1 ASP 142 H 0.00 -0.05 -0.40 -0.55 8.40 7.40 2breA1 ASP 142 HA 0.01 0.24 0.70 -0.75 4.63 4.83 2breA1 ASP 142 HB2 -0.00 -0.10 0.00 -0.04 2.71 2.57 2breA1 ASP 142 HB3 0.00 -0.01 0.15 -0.04 2.70 2.81 2breA1 ASP 143 H 0.03 0.65 -0.30 -0.55 8.40 8.24 2breA1 ASP 143 HA 0.07 0.10 0.55 -0.75 4.63 4.60 2breA1 ASP 143 HB2 0.03 -0.07 -0.32 -0.04 2.71 2.30 2breA1 ASP 143 HB3 0.09 0.06 0.02 -0.04 2.70 2.83 2breA1 GLU 144 H 0.21 0.02 0.16 -0.55 8.60 8.44 2breA1 GLU 144 HA 0.04 0.19 0.63 -0.75 4.29 4.40 2breA1 GLU 144 HB2 0.02 -0.06 0.06 -0.04 2.09 2.07 2breA1 GLU 144 HB3 -0.06 0.06 0.16 -0.04 1.99 2.10 2breA1 GLU 144 HG2 0.08 -0.09 0.04 -0.04 2.34 2.33 2breA1 GLU 144 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 2breA1 GLN 145 H -0.02 0.14 0.20 -0.55 8.47 8.25 2breA1 GLN 145 HA 0.08 0.27 0.74 -0.75 4.36 4.70 2breA1 GLN 145 HB2 0.01 0.06 0.11 -0.04 2.15 2.29 2breA1 GLN 145 HB3 -0.02 0.00 0.19 -0.04 2.02 2.15 2breA1 GLN 145 HG2 0.02 -0.11 -0.20 -0.04 2.40 2.07 2breA1 GLN 145 HG3 0.05 0.08 -0.10 -0.04 2.39 2.38 2breA1 GLN 145 HE21 0.03 0.45 -0.13 -0.04 6.97 7.28 2breA1 GLN 145 HE22 0.03 -0.13 -0.18 -0.04 7.69 7.36 2breA1 TYR 146 H 0.20 0.62 0.49 -0.55 8.29 9.05 2breA1 TYR 146 HA 0.06 0.13 1.17 -0.75 4.56 5.16 2breA1 TYR 146 HB2 0.06 0.02 0.07 -0.04 3.06 3.17 2breA1 TYR 146 HB3 0.10 -0.02 -0.00 -0.04 2.98 3.02 2breA1 TYR 146 HD2 0.06 0.19 -0.24 -0.04 7.15 7.12 2breA1 TYR 146 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.78 2breA1 ILE 147 H 0.25 0.63 0.38 -0.55 8.25 8.96 2breA1 ILE 147 HA 0.20 0.27 1.09 -0.75 4.18 4.98 2breA1 ILE 147 HB 0.12 -0.02 0.13 -0.04 1.89 2.08 2breA1 ILE 147 HG12 0.10 0.03 -0.10 -0.04 1.49 1.48 2breA1 ILE 147 HG13 0.08 -0.05 -0.29 -0.04 1.21 0.90 2breA1 ILE 147 HG23 0.15 -0.01 -0.22 -0.04 0.93 0.80 2breA1 ILE 147 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 2breA1 TRP 148 H 0.37 0.78 0.42 -0.55 7.97 8.98 2breA1 TRP 148 HA 0.15 0.31 1.03 -0.75 4.62 5.35 2breA1 TRP 148 HB2 0.03 -0.04 0.05 -0.04 3.23 3.23 2breA1 TRP 148 HB3 0.05 -0.08 0.22 -0.04 3.23 3.38 2breA1 TRP 148 HD1 -0.04 -0.06 -0.22 -0.04 7.22 6.86 2breA1 TRP 148 HE1 -1.42 0.00 -0.20 -0.04 10.20 8.54 2breA1 TRP 148 HE3 0.17 -0.08 -0.30 -0.04 7.59 7.33 2breA1 TRP 148 HZ2 -0.40 0.05 -0.30 -0.04 7.44 6.75 2breA1 TRP 148 HZ3 0.43 -0.01 -0.15 -0.04 7.13 7.36 2breA1 TRP 148 HH2 0.68 -0.01 -0.14 -0.04 7.19 7.69 2breA1 GLU 149 H -0.37 0.58 0.40 -0.55 8.60 8.67 2breA1 GLU 149 HA 0.11 0.34 1.10 -0.75 4.29 5.08 2breA1 GLU 149 HB2 0.08 0.00 -0.16 -0.04 2.09 1.97 2breA1 GLU 149 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.89 2breA1 GLU 149 HG2 -0.03 -0.08 -0.21 -0.04 2.34 1.97 2breA1 GLU 149 HG3 0.04 0.14 0.06 -0.04 2.34 2.54 2breA1 SER 150 H 0.09 0.58 0.39 -0.55 8.46 8.98 2breA1 SER 150 HA -0.01 0.13 0.78 -0.75 4.49 4.64 2breA1 SER 150 HB2 -0.33 0.08 -0.09 -0.04 3.95 3.57 2breA1 SER 150 HB3 0.40 0.02 0.02 -0.04 3.93 4.33 2breA1 ASN 151 H 0.10 0.12 0.21 -0.55 8.53 8.42 2breA1 ASN 151 HA 0.22 0.28 0.97 -0.75 4.76 5.48 2breA1 ASN 151 HB2 0.04 0.16 0.27 -0.04 2.88 3.31 2breA1 ASN 151 HB3 0.02 -0.02 0.07 -0.04 2.79 2.82 2breA1 ASN 151 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 2breA1 ASN 151 HD22 -0.02 0.02 -0.02 -0.04 7.74 7.68 2breA1 ALA 152 H 0.10 0.01 -0.03 -0.55 8.40 7.93 2breA1 ALA 152 HA -0.23 -0.05 0.30 -0.75 4.34 3.60 2breA1 ALA 152 HB3 -0.48 0.11 0.02 -0.04 1.41 1.02 2breA1 GLY 153 H 0.08 -0.01 -0.05 -0.55 8.43 7.89 2breA1 GLY 153 HA2 0.00 0.29 0.72 -0.51 4.01 4.51 2breA1 GLY 153 HA3 0.03 0.03 0.33 -0.51 4.01 3.88 2breA1 GLY 154 H 0.11 0.08 -0.31 -0.55 8.43 7.77 2breA1 GLY 154 HA2 0.19 -0.03 0.32 -0.51 4.01 3.98 2breA1 GLY 154 HA3 0.10 0.20 0.62 -0.51 4.01 4.43 2breA1 SER 155 H 0.19 0.07 -0.38 -0.55 8.46 7.80 2breA1 SER 155 HA -0.08 0.15 1.03 -0.75 4.49 4.84 2breA1 SER 155 HB2 -0.18 0.09 0.08 -0.04 3.95 3.89 2breA1 SER 155 HB3 -0.06 0.01 -0.14 -0.04 3.93 3.71 2breA1 PHE 156 H -0.65 0.72 0.43 -0.55 8.34 8.29 2breA1 PHE 156 HA -0.33 0.18 0.93 -0.75 4.62 4.65 2breA1 PHE 156 HB2 -1.36 0.07 0.06 -0.04 3.15 1.88 2breA1 PHE 156 HB3 -0.73 -0.06 -0.15 -0.04 3.06 2.07 2breA1 PHE 156 HD2 -1.25 -0.01 -0.33 -0.04 7.28 5.65 2breA1 PHE 156 HE2 -0.17 0.03 -0.21 -0.04 7.38 6.99 2breA1 PHE 156 HZ -0.10 0.02 -0.10 -0.04 7.32 7.10 2breA1 THR 157 H -0.22 0.54 0.43 -0.55 8.28 8.48 2breA1 THR 157 HA -0.06 0.36 1.28 -0.75 4.39 5.22 2breA1 THR 157 HB -0.02 0.01 -0.00 -0.04 4.32 4.26 2breA1 THR 157 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 2breA1 VAL 158 H 0.13 0.62 0.42 -0.55 8.24 8.85 2breA1 VAL 158 HA 0.22 0.35 1.12 -0.75 4.13 5.06 2breA1 VAL 158 HB 0.30 -0.02 0.16 -0.04 2.12 2.52 2breA1 VAL 158 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.01 2breA1 VAL 158 HG23 0.38 -0.01 -0.17 -0.04 0.95 1.11 2breA1 THR 159 H 0.22 0.64 0.39 -0.55 8.28 8.98 2breA1 THR 159 HA 0.15 0.40 1.18 -0.75 4.39 5.37 2breA1 THR 159 HB 0.08 -0.08 -0.02 -0.04 4.32 4.25 2breA1 THR 159 HG23 0.03 0.08 -0.16 -0.04 1.22 1.13 2breA1 LEU 160 H 0.02 0.44 0.23 -0.55 8.37 8.52 2breA1 LEU 160 HA -0.78 0.03 0.59 -0.75 4.35 3.43 2breA1 LEU 160 HB2 -0.16 -0.02 0.17 -0.04 1.64 1.58 2breA1 LEU 160 HB3 -0.10 0.06 0.17 -0.04 1.64 1.73 2breA1 LEU 160 HG -0.20 0.12 -0.16 -0.04 1.64 1.36 2breA1 LEU 160 HD13 -0.53 0.00 0.03 -0.04 0.93 0.39 2breA1 LEU 160 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 2breA1 ASP 161 H -0.23 0.52 0.40 -0.55 8.40 8.54 2breA1 ASP 161 HA -0.02 -0.07 0.37 -0.75 4.63 4.15 2breA1 ASP 161 HB2 -0.01 -0.02 -0.22 -0.04 2.71 2.42 2breA1 ASP 161 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 2breA1 GLU 162 H -0.01 0.06 0.22 -0.55 8.60 8.33 2breA1 GLU 162 HA -0.02 0.22 0.82 -0.75 4.29 4.56 2breA1 GLU 162 HB2 -0.02 0.13 -0.09 -0.04 2.09 2.07 2breA1 GLU 162 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.96 2breA1 GLU 162 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 2breA1 GLU 162 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.39 2breA1 VAL 163 H 0.01 -0.16 0.10 -0.55 8.24 7.65 2breA1 VAL 163 HA 0.01 0.29 0.96 -0.75 4.13 4.63 2breA1 VAL 163 HB 0.03 0.02 0.02 -0.04 2.12 2.15 2breA1 VAL 163 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 2breA1 VAL 163 HG23 0.04 -0.03 -0.08 -0.04 0.95 0.84 2breA1 ASN 164 H 0.02 -0.13 0.01 -0.55 8.53 7.89 2breA1 ASN 164 HA 0.03 0.18 0.67 -0.75 4.76 4.88 2breA1 ASN 164 HB2 0.03 -0.02 -0.06 -0.04 2.88 2.80 2breA1 ASN 164 HB3 0.04 0.07 0.01 -0.04 2.79 2.87 2breA1 ASN 164 HD21 0.08 0.02 -0.08 -0.04 7.03 7.01 2breA1 ASN 164 HD22 0.06 -0.02 -0.06 -0.04 7.74 7.67 2breA1 GLU 165 H 0.02 0.08 0.06 -0.55 8.60 8.22 2breA1 GLU 165 HA 0.02 0.07 0.38 -0.75 4.29 4.00 2breA1 GLU 165 HB2 0.02 0.01 0.04 -0.04 2.09 2.13 2breA1 GLU 165 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 2breA1 GLU 165 HG2 0.02 0.08 -0.53 -0.04 2.34 1.88 2breA1 GLU 165 HG3 0.02 0.01 -0.06 -0.04 2.34 2.27 2breA1 ARG 166 H 0.01 0.12 0.10 -0.55 8.46 8.14 2breA1 ARG 166 HA 0.01 0.04 0.47 -0.75 4.34 4.11 2breA1 ARG 166 HB2 0.01 -0.04 0.12 -0.04 1.90 1.95 2breA1 ARG 166 HB3 0.01 0.09 -0.05 -0.04 1.80 1.81 2breA1 ARG 166 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2breA1 ARG 166 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2breA1 ARG 166 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2breA1 ARG 166 HD3 0.00 -0.01 -0.11 -0.04 3.22 3.05 2breA1 ILE 167 H 0.02 0.11 0.08 -0.55 8.25 7.91 2breA1 ILE 167 HA 0.03 0.14 0.69 -0.75 4.18 4.28 2breA1 ILE 167 HB 0.03 0.01 -0.08 -0.04 1.89 1.81 2breA1 ILE 167 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.35 2breA1 ILE 167 HG13 0.01 0.04 -0.42 -0.04 1.21 0.80 2breA1 ILE 167 HG23 0.04 0.03 -0.17 -0.04 0.93 0.79 2breA1 ILE 167 HD13 0.01 0.01 -0.38 -0.04 0.88 0.48 2breA1 GLY 168 H 0.04 0.10 0.12 -0.55 8.43 8.15 2breA1 GLY 168 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 2breA1 GLY 168 HA3 0.02 0.30 0.43 -0.51 4.01 4.25 2breA1 ARG 169 H -0.00 0.13 -0.08 -0.55 8.46 7.96 2breA1 ARG 169 HA -0.01 0.15 0.37 -0.75 4.34 4.09 2breA1 ARG 169 HB2 -0.01 0.07 -0.31 -0.04 1.90 1.61 2breA1 ARG 169 HB3 -0.04 0.01 -0.16 -0.04 1.80 1.57 2breA1 ARG 169 HG2 -0.05 0.07 -0.10 -0.04 1.67 1.55 2breA1 ARG 169 HG3 -0.02 -0.13 0.03 -0.04 1.67 1.51 2breA1 ARG 169 HD2 -0.04 -0.16 -0.01 -0.04 3.22 2.98 2breA1 ARG 169 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.15 2breA1 GLY 170 H -0.03 0.55 0.21 -0.55 8.43 8.61 2breA1 GLY 170 HA2 -0.09 -0.04 0.11 -0.51 4.01 3.48 2breA1 GLY 170 HA3 -0.10 0.40 1.13 -0.51 4.01 4.93 2breA1 THR 171 H -0.08 0.46 0.37 -0.55 8.28 8.48 2breA1 THR 171 HA -0.01 0.31 1.10 -0.75 4.39 5.03 2breA1 THR 171 HB -0.07 -0.05 0.02 -0.04 4.32 4.18 2breA1 THR 171 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.94 2breA1 ILE 172 H 0.02 0.74 0.40 -0.55 8.25 8.87 2breA1 ILE 172 HA 0.02 0.28 1.11 -0.75 4.18 4.83 2breA1 ILE 172 HB 0.04 -0.06 0.18 -0.04 1.89 2.02 2breA1 ILE 172 HG12 0.03 0.01 -0.07 -0.04 1.49 1.43 2breA1 ILE 172 HG13 0.02 -0.03 -0.29 -0.04 1.21 0.87 2breA1 ILE 172 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.64 2breA1 ILE 172 HD13 0.04 0.00 -0.09 -0.04 0.88 0.79 2breA1 LEU 173 H 0.03 0.71 0.32 -0.55 8.37 8.88 2breA1 LEU 173 HA 0.09 0.17 0.98 -0.75 4.35 4.84 2breA1 LEU 173 HB2 0.04 0.07 0.27 -0.04 1.64 1.98 2breA1 LEU 173 HB3 0.04 -0.01 0.05 -0.04 1.64 1.68 2breA1 LEU 173 HG 0.18 0.01 -0.01 -0.04 1.64 1.78 2breA1 LEU 173 HD13 0.03 0.01 -0.19 -0.04 0.93 0.75 2breA1 LEU 173 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 2breA1 ARG 174 H 0.09 0.80 0.31 -0.55 8.46 9.11 2breA1 ARG 174 HA -0.05 0.17 0.92 -0.75 4.34 4.62 2breA1 ARG 174 HB2 0.01 -0.02 0.02 -0.04 1.90 1.86 2breA1 ARG 174 HB3 0.10 -0.03 0.28 -0.04 1.80 2.11 2breA1 ARG 174 HG2 -0.56 -0.01 -0.27 -0.04 1.67 0.80 2breA1 ARG 174 HG3 -0.25 0.02 -0.11 -0.04 1.67 1.29 2breA1 ARG 174 HD2 0.12 -0.04 -0.05 -0.04 3.22 3.21 2breA1 ARG 174 HD3 -0.15 0.03 -0.10 -0.04 3.22 2.97 2breA1 LEU 175 H -0.09 0.79 0.33 -0.55 8.37 8.85 2breA1 LEU 175 HA -0.00 0.16 0.90 -0.75 4.35 4.66 2breA1 LEU 175 HB2 -0.09 -0.06 0.15 -0.04 1.64 1.60 2breA1 LEU 175 HB3 -0.14 0.02 -0.03 -0.04 1.64 1.45 2breA1 LEU 175 HG -0.02 0.16 -0.00 -0.04 1.64 1.73 2breA1 LEU 175 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 2breA1 LEU 175 HD23 -0.09 -0.03 -0.22 -0.04 0.89 0.51 2breA1 PHE 176 H 0.27 0.63 0.31 -0.55 8.34 9.00 2breA1 PHE 176 HA 0.00 0.26 0.88 -0.75 4.62 5.00 2breA1 PHE 176 HB2 0.02 -0.10 0.25 -0.04 3.15 3.28 2breA1 PHE 176 HB3 0.02 0.08 0.10 -0.04 3.06 3.21 2breA1 PHE 176 HD2 0.02 0.11 -0.11 -0.04 7.28 7.27 2breA1 PHE 176 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.26 2breA1 PHE 176 HZ 0.04 -0.04 -0.10 -0.04 7.32 7.18 2breA1 LEU 177 H -0.00 0.38 0.16 -0.55 8.37 8.36 2breA1 LEU 177 HA -0.02 0.11 0.53 -0.75 4.35 4.21 2breA1 LEU 177 HB2 0.02 0.01 -0.06 -0.04 1.64 1.58 2breA1 LEU 177 HB3 0.03 0.04 -0.06 -0.04 1.64 1.60 2breA1 LEU 177 HG -0.03 0.05 -0.11 -0.04 1.64 1.50 2breA1 LEU 177 HD13 0.07 0.02 -0.22 -0.04 0.93 0.76 2breA1 LEU 177 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.57 2breA1 LYS 178 H 0.01 0.71 0.31 -0.55 8.42 8.89 2breA1 LYS 178 HA 0.05 0.08 0.51 -0.75 4.32 4.21 2breA1 LYS 178 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 2breA1 LYS 178 HB3 0.04 -0.08 0.04 -0.04 1.79 1.75 2breA1 LYS 178 HG2 0.05 0.01 -0.11 -0.04 1.46 1.36 2breA1 LYS 178 HG3 0.02 -0.06 -0.44 -0.04 1.46 0.94 2breA1 LYS 178 HD2 0.02 0.03 -0.21 -0.04 1.69 1.50 2breA1 LYS 178 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.56 2breA1 LYS 178 HE2 0.06 -0.05 -0.10 -0.04 2.99 2.86 2breA1 LYS 178 HE3 0.06 0.00 -0.46 -0.04 2.99 2.56 2breA1 ASP 179 H 0.04 0.18 0.17 -0.55 8.40 8.23 2breA1 ASP 179 HA 0.03 0.11 0.34 -0.75 4.63 4.36 2breA1 ASP 179 HB2 0.03 -0.01 0.14 -0.04 2.71 2.82 2breA1 ASP 179 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 2breA1 ASP 180 H 0.03 0.10 -0.38 -0.55 8.40 7.60 2breA1 ASP 180 HA 0.02 0.19 0.86 -0.75 4.63 4.94 2breA1 ASP 180 HB2 0.02 0.00 0.19 -0.04 2.71 2.88 2breA1 ASP 180 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 2breA1 GLN 181 H 0.04 0.68 -0.34 -0.55 8.47 8.31 2breA1 GLN 181 HA 0.09 0.14 0.87 -0.75 4.36 4.71 2breA1 GLN 181 HB2 0.06 0.14 0.18 -0.04 2.15 2.49 2breA1 GLN 181 HB3 0.21 -0.10 0.23 -0.04 2.02 2.32 2breA1 GLN 181 HG2 0.06 -0.16 -0.37 -0.04 2.40 1.89 2breA1 GLN 181 HG3 0.04 0.08 0.10 -0.04 2.39 2.57 2breA1 GLN 181 HE21 0.10 -0.05 0.02 -0.04 6.97 6.99 2breA1 GLN 181 HE22 0.07 -0.03 -0.08 -0.04 7.69 7.61 2breA1 LEU 182 H 0.02 0.25 -0.13 -0.55 8.37 7.97 2breA1 LEU 182 HA 0.04 0.15 0.40 -0.75 4.35 4.19 2breA1 LEU 182 HB2 0.00 0.02 0.03 -0.04 1.64 1.64 2breA1 LEU 182 HB3 0.01 -0.03 0.10 -0.04 1.64 1.68 2breA1 LEU 182 HG 0.02 0.16 0.03 -0.04 1.64 1.81 2breA1 LEU 182 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 2breA1 LEU 182 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 2breA1 GLU 183 H -0.10 0.15 -0.45 -0.55 8.60 7.65 2breA1 GLU 183 HA -0.10 0.07 0.39 -0.75 4.29 3.89 2breA1 GLU 183 HB2 -0.25 -0.02 0.04 -0.04 2.09 1.82 2breA1 GLU 183 HB3 -0.17 0.05 0.05 -0.04 1.99 1.88 2breA1 GLU 183 HG2 -0.46 -0.01 -0.08 -0.04 2.34 1.74 2breA1 GLU 183 HG3 -1.37 0.02 -0.23 -0.04 2.34 0.72 2breA1 TYR 184 H -0.08 0.37 -0.40 -0.55 8.29 7.63 2breA1 TYR 184 HA 0.08 0.08 0.41 -0.75 4.56 4.37 2breA1 TYR 184 HB2 0.07 0.13 0.01 -0.04 3.06 3.23 2breA1 TYR 184 HB3 0.21 -0.02 0.09 -0.04 2.98 3.23 2breA1 TYR 184 HD2 0.09 0.17 -0.00 -0.04 7.15 7.37 2breA1 TYR 184 HE2 0.11 0.02 -0.04 -0.04 6.85 6.89 2breA1 LEU 185 H 0.03 0.36 -0.73 -0.55 8.37 7.48 2breA1 LEU 185 HA 0.06 0.12 0.69 -0.75 4.35 4.45 2breA1 LEU 185 HB2 0.02 0.16 0.04 -0.04 1.64 1.81 2breA1 LEU 185 HB3 0.02 -0.08 0.06 -0.04 1.64 1.60 2breA1 LEU 185 HG 0.05 -0.04 -0.17 -0.04 1.64 1.44 2breA1 LEU 185 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2breA1 LEU 185 HD23 0.02 -0.03 -0.27 -0.04 0.89 0.57 2breA1 GLU 186 H 0.00 0.37 -0.09 -0.55 8.60 8.33 2breA1 GLU 186 HA 0.00 0.11 0.69 -0.75 4.29 4.34 2breA1 GLU 186 HB2 -0.03 0.21 0.25 -0.04 2.09 2.48 2breA1 GLU 186 HB3 -0.01 -0.15 0.05 -0.04 1.99 1.83 2breA1 GLU 186 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2breA1 GLU 186 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 2breA1 GLU 187 H 0.01 0.21 0.18 -0.55 8.60 8.45 2breA1 GLU 187 HA 0.02 0.13 0.30 -0.75 4.29 3.98 2breA1 GLU 187 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 2breA1 GLU 187 HB3 0.00 -0.08 0.15 -0.04 1.99 2.02 2breA1 GLU 187 HG2 0.00 -0.02 -0.30 -0.04 2.34 1.99 2breA1 GLU 187 HG3 0.01 0.04 -0.04 -0.04 2.34 2.30 2breA1 LYS 188 H 0.00 0.11 -0.06 -0.55 8.42 7.92 2breA1 LYS 188 HA 0.00 0.09 0.36 -0.75 4.32 4.02 2breA1 LYS 188 HB2 -0.00 0.04 0.11 -0.04 1.87 1.97 2breA1 LYS 188 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.76 2breA1 LYS 188 HG2 -0.00 0.01 -0.20 -0.04 1.46 1.22 2breA1 LYS 188 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2breA1 LYS 188 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2breA1 LYS 188 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2breA1 LYS 188 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2breA1 LYS 188 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2breA1 ARG 189 H -0.01 0.07 -0.25 -0.55 8.46 7.72 2breA1 ARG 189 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2breA1 ARG 189 HB2 -0.05 -0.06 0.09 -0.04 1.90 1.84 2breA1 ARG 189 HB3 -0.03 0.21 0.15 -0.04 1.80 2.09 2breA1 ARG 189 HG2 -0.26 -0.03 -0.21 -0.04 1.67 1.13 2breA1 ARG 189 HG3 -0.02 -0.01 -0.31 -0.04 1.67 1.29 2breA1 ARG 189 HD2 0.01 -0.04 0.04 -0.04 3.22 3.19 2breA1 ARG 189 HD3 -0.06 0.00 -0.01 -0.04 3.22 3.12 2breA1 ILE 190 H 0.04 0.69 -0.10 -0.55 8.25 8.33 2breA1 ILE 190 HA 0.12 -0.03 0.36 -0.75 4.18 3.87 2breA1 ILE 190 HB 0.04 0.07 0.05 -0.04 1.89 2.01 2breA1 ILE 190 HG12 0.16 -0.02 -0.03 -0.04 1.49 1.55 2breA1 ILE 190 HG13 0.09 0.04 -0.13 -0.04 1.21 1.17 2breA1 ILE 190 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 2breA1 ILE 190 HD13 0.06 -0.00 -0.31 -0.04 0.88 0.59 2breA1 LYS 191 H 0.02 0.73 -0.12 -0.55 8.42 8.49 2breA1 LYS 191 HA 0.01 0.00 0.38 -0.75 4.32 3.96 2breA1 LYS 191 HB2 0.01 0.14 0.18 -0.04 1.87 2.15 2breA1 LYS 191 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.66 2breA1 LYS 191 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2breA1 LYS 191 HG3 0.01 0.07 -0.00 -0.04 1.46 1.49 2breA1 LYS 191 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.53 2breA1 LYS 191 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 2breA1 LYS 191 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 2breA1 LYS 191 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 2breA1 GLU 192 H 0.02 0.53 -0.09 -0.55 8.60 8.51 2breA1 GLU 192 HA -0.00 0.02 0.39 -0.75 4.29 3.95 2breA1 GLU 192 HB2 0.00 -0.04 0.04 -0.04 2.09 2.06 2breA1 GLU 192 HB3 0.01 0.03 0.11 -0.04 1.99 2.09 2breA1 GLU 192 HG2 0.03 0.20 0.22 -0.04 2.34 2.74 2breA1 GLU 192 HG3 0.04 -0.00 -0.11 -0.04 2.34 2.23 2breA1 VAL 193 H 0.05 0.52 -0.15 -0.55 8.24 8.11 2breA1 VAL 193 HA 0.05 -0.01 0.38 -0.75 4.13 3.80 2breA1 VAL 193 HB 0.06 0.13 0.13 -0.04 2.12 2.40 2breA1 VAL 193 HG13 -0.02 -0.04 -0.08 -0.04 0.97 0.79 2breA1 VAL 193 HG23 0.19 0.04 0.03 -0.04 0.95 1.17 2breA1 ILE 194 H 0.01 0.58 -0.17 -0.55 8.25 8.13 2breA1 ILE 194 HA -0.01 -0.03 0.35 -0.75 4.18 3.74 2breA1 ILE 194 HB -0.00 0.15 0.16 -0.04 1.89 2.15 2breA1 ILE 194 HG12 0.00 0.27 0.06 -0.04 1.49 1.78 2breA1 ILE 194 HG13 -0.00 -0.03 -0.07 -0.04 1.21 1.07 2breA1 ILE 194 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 2breA1 ILE 194 HD13 -0.03 -0.03 -0.06 -0.04 0.88 0.71 2breA1 LYS 195 H -0.01 0.60 -0.03 -0.55 8.42 8.42 2breA1 LYS 195 HA -0.03 0.01 0.41 -0.75 4.32 3.97 2breA1 LYS 195 HB2 -0.02 0.07 0.08 -0.04 1.87 1.95 2breA1 LYS 195 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2breA1 LYS 195 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.39 2breA1 LYS 195 HG3 -0.01 0.22 0.11 -0.04 1.46 1.74 2breA1 LYS 195 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2breA1 LYS 195 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2breA1 LYS 195 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2breA1 LYS 195 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2breA1 ARG 196 H -0.05 0.39 -0.42 -0.55 8.46 7.84 2breA1 ARG 196 HA -0.16 0.04 0.44 -0.75 4.34 3.91 2breA1 ARG 196 HB2 -0.09 0.18 0.12 -0.04 1.90 2.07 2breA1 ARG 196 HB3 -0.51 -0.09 0.01 -0.04 1.80 1.17 2breA1 ARG 196 HG2 -0.11 -0.06 0.04 -0.04 1.67 1.49 2breA1 ARG 196 HG3 -0.06 0.16 0.05 -0.04 1.67 1.79 2breA1 ARG 196 HD2 0.01 -0.01 -0.14 -0.04 3.22 3.04 2breA1 ARG 196 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.07 2breA1 HIS 197 H 0.02 0.30 -0.22 -0.55 8.41 7.96 2breA1 HIS 197 HA 0.08 0.17 0.79 -0.75 4.63 4.92 2breA1 HIS 197 HB2 0.05 0.02 -0.00 -0.04 3.26 3.29 2breA1 HIS 197 HB3 0.12 -0.06 0.17 -0.04 3.20 3.38 2breA1 HIS 197 HD2 0.01 0.04 -0.12 -0.04 6.97 6.86 2breA1 HIS 197 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.71 2breA1 SER 198 H 0.02 0.33 0.05 -0.55 8.46 8.32 2breA1 SER 198 HA -0.21 0.14 0.88 -0.75 4.49 4.55 2breA1 SER 198 HB2 -0.07 0.09 0.06 -0.04 3.95 3.99 2breA1 SER 198 HB3 -0.17 -0.05 0.17 -0.04 3.93 3.84 2breA1 GLU 199 H 0.06 0.14 -0.31 -0.55 8.60 7.94 2breA1 GLU 199 HA -0.03 0.11 0.31 -0.75 4.29 3.93 2breA1 GLU 199 HB2 0.03 0.05 0.05 -0.04 2.09 2.18 2breA1 GLU 199 HB3 0.10 -0.03 -0.01 -0.04 1.99 2.01 2breA1 GLU 199 HG2 0.04 -0.02 -0.04 -0.04 2.34 2.27 2breA1 GLU 199 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 2breA1 PHE 200 H 0.21 0.06 -0.36 -0.55 8.34 7.70 2breA1 PHE 200 HA 0.00 0.13 0.42 -0.75 4.62 4.41 2breA1 PHE 200 HB2 0.01 -0.01 0.04 -0.04 3.15 3.14 2breA1 PHE 200 HB3 0.01 -0.02 0.02 -0.04 3.06 3.03 2breA1 PHE 200 HD2 0.03 -0.02 -0.12 -0.04 7.28 7.12 2breA1 PHE 200 HE2 0.03 0.09 0.03 -0.04 7.38 7.48 2breA1 PHE 200 HZ 0.00 -0.05 -0.05 -0.04 7.32 7.18 2breA1 VAL 201 H -0.70 0.31 -0.28 -0.55 8.24 7.02 2breA1 VAL 201 HA -0.24 -0.09 0.42 -0.75 4.13 3.47 2breA1 VAL 201 HB -0.23 0.16 0.16 -0.04 2.12 2.17 2breA1 VAL 201 HG13 0.00 -0.06 -0.04 -0.04 0.97 0.83 2breA1 VAL 201 HG23 -0.73 -0.04 0.04 -0.04 0.95 0.19 2breA1 ALA 202 H -0.05 0.07 0.23 -0.55 8.40 8.10 2breA1 ALA 202 HA -0.14 0.17 0.55 -0.75 4.34 4.17 2breA1 ALA 202 HB3 -0.30 -0.01 0.12 -0.04 1.41 1.18 2breA1 TYR 203 H 0.05 -0.01 -0.37 -0.55 8.29 7.41 2breA1 TYR 203 HA 0.00 0.26 0.91 -0.75 4.56 4.98 2breA1 TYR 203 HB2 -0.02 -0.09 -0.09 -0.04 3.06 2.82 2breA1 TYR 203 HB3 0.02 0.14 -0.03 -0.04 2.98 3.07 2breA1 TYR 203 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 2breA1 TYR 203 HE2 0.01 0.02 -0.05 -0.04 6.85 6.78 2breA1 PRO 204 HA 0.03 0.08 0.53 -0.51 4.44 4.57 2breA1 PRO 204 HB2 0.05 0.00 -0.03 -0.04 2.28 2.25 2breA1 PRO 204 HB3 0.04 0.04 0.09 -0.04 2.02 2.14 2breA1 PRO 204 HG2 0.20 -0.08 0.21 -0.04 2.03 2.31 2breA1 PRO 204 HG3 0.11 0.04 0.11 -0.04 2.03 2.24 2breA1 PRO 204 HD2 0.23 0.24 0.36 -0.04 3.68 4.48 2breA1 PRO 204 HD3 0.08 0.15 0.20 -0.04 3.65 4.04 2breA1 ILE 205 H 0.02 0.20 0.17 -0.55 8.25 8.08 2breA1 ILE 205 HA 0.06 0.20 0.94 -0.75 4.18 4.63 2breA1 ILE 205 HB -0.01 -0.02 0.16 -0.04 1.89 1.99 2breA1 ILE 205 HG12 -0.00 -0.04 -0.07 -0.04 1.49 1.34 2breA1 ILE 205 HG13 -0.01 0.15 -0.12 -0.04 1.21 1.19 2breA1 ILE 205 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 2breA1 ILE 205 HD13 -0.07 -0.02 -0.00 -0.04 0.88 0.75 2breA1 GLN 206 H 0.06 0.89 0.39 -0.55 8.47 9.26 2breA1 GLN 206 HA -0.01 0.11 0.79 -0.75 4.36 4.50 2breA1 GLN 206 HB2 -0.02 0.01 0.16 -0.04 2.15 2.27 2breA1 GLN 206 HB3 -0.05 0.00 -0.05 -0.04 2.02 1.88 2breA1 GLN 206 HG2 -0.07 0.01 -0.05 -0.04 2.40 2.25 2breA1 GLN 206 HG3 -0.02 -0.03 -0.22 -0.04 2.39 2.08 2breA1 GLN 206 HE21 -0.45 -0.01 -0.12 -0.04 6.97 6.35 2breA1 GLN 206 HE22 -0.08 0.00 -0.10 -0.04 7.69 7.47 2breA1 LEU 207 H -0.01 0.23 0.19 -0.55 8.37 8.24 2breA1 LEU 207 HA 0.01 0.28 1.01 -0.75 4.35 4.90 2breA1 LEU 207 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 2breA1 LEU 207 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.72 2breA1 LEU 207 HG 0.01 -0.03 -0.24 -0.04 1.64 1.33 2breA1 LEU 207 HD13 0.02 0.05 -0.01 -0.04 0.93 0.94 2breA1 LEU 207 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2breA1 VAL 208 H 0.01 0.67 0.29 -0.55 8.24 8.66 2breA1 VAL 208 HA -0.01 0.11 0.89 -0.75 4.13 4.37 2breA1 VAL 208 HB 0.00 -0.01 0.17 -0.04 2.12 2.24 2breA1 VAL 208 HG13 -0.01 -0.00 -0.11 -0.04 0.97 0.81 2breA1 VAL 208 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.73 2breA1 VAL 209 H -0.00 0.26 0.19 -0.55 8.24 8.14 2breA1 VAL 209 HA 0.00 0.23 0.97 -0.75 4.13 4.58 2breA1 VAL 209 HB -0.00 0.00 0.01 -0.04 2.12 2.08 2breA1 VAL 209 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2breA1 VAL 209 HG23 0.01 -0.00 -0.23 -0.04 0.95 0.68 2breA1 THR 210 H 0.00 0.23 0.17 -0.55 8.28 8.13 2breA1 THR 210 HA -0.00 0.19 0.97 -0.75 4.39 4.78 2breA1 THR 210 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 2breA1 THR 210 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 2breA1 LYS 211 H -0.00 0.26 0.14 -0.55 8.42 8.26 2breA1 LYS 211 HA -0.00 0.15 0.95 -0.75 4.32 4.66 2breA1 GLU 212 H -0.00 0.12 0.15 -0.55 8.60 8.32 2breA1 GLU 212 HA -0.00 0.08 0.69 -0.75 4.29 4.31 2breA1 GLU 212 HB2 -0.00 0.00 0.12 -0.04 2.09 2.17 2breA1 GLU 212 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 2breA1 GLU 212 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.21 2breA1 GLU 212 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 2breA1 VAL 213 H -0.00 0.07 0.10 -0.55 8.24 7.86 2breA1 VAL 213 HA -0.00 0.07 0.47 -0.75 4.13 3.91 2breA1 VAL 213 HB -0.00 -0.04 0.10 -0.04 2.12 2.14 2breA1 VAL 213 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.95 2breA1 VAL 213 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90