============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 19 0.900 -38.661 85.946 305.699 -99.200 -91.000 PHE 30 1.000 -45.719 87.325 298.494 -99.200 -91.000 PHE 90 1.000 -45.496 77.819 295.249 -99.200 -91.000 PHE 126 1.000 -38.938 74.825 315.781 -99.200 -91.000 PHE 128 1.000 -39.911 74.901 320.602 -99.200 -91.000 PHE 173 1.000 -41.806 79.281 316.416 -99.200 -91.000 PHE 201 1.000 -47.438 76.363 285.355 -99.200 -91.000 TYR 266 0.840 -27.441 73.652 283.136 -99.200 -91.000 PHE 276 1.000 -26.026 61.787 295.473 -99.200 -91.000 HIS 280 0.900 -37.666 52.913 286.123 -99.200 -91.000 HIS 298 0.900 -27.729 81.362 296.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ofuA1 THR 11 HA -0.05 0.00 0.16 -0.75 4.39 3.75 1ofuA1 THR 11 HB -0.02 -0.02 0.07 -0.04 4.32 4.30 1ofuA1 THR 11 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.05 1ofuA1 ALA 12 H -0.15 0.19 0.09 -0.55 8.40 7.98 1ofuA1 ALA 12 HA -0.18 -0.04 0.38 -0.75 4.34 3.74 1ofuA1 ALA 12 HB3 -0.57 -0.01 0.03 -0.04 1.41 0.82 1ofuA1 VAL 13 H -0.11 0.09 0.24 -0.55 8.24 7.91 1ofuA1 VAL 13 HA -0.07 0.19 0.82 -0.75 4.13 4.32 1ofuA1 VAL 13 HB -0.04 -0.04 0.36 -0.04 2.12 2.36 1ofuA1 VAL 13 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 1ofuA1 VAL 13 HG23 -0.04 0.02 0.07 -0.04 0.95 0.96 1ofuA1 ILE 14 H -0.07 0.34 0.21 -0.55 8.25 8.18 1ofuA1 ILE 14 HA -0.01 0.25 1.06 -0.75 4.18 4.72 1ofuA1 ILE 14 HB -0.03 0.08 0.11 -0.04 1.89 2.01 1ofuA1 ILE 14 HG12 -0.07 -0.05 -0.24 -0.04 1.49 1.10 1ofuA1 ILE 14 HG13 -0.11 0.11 -0.30 -0.04 1.21 0.87 1ofuA1 ILE 14 HG23 0.24 -0.03 -0.24 -0.04 0.93 0.86 1ofuA1 ILE 14 HD13 0.00 0.00 -0.09 -0.04 0.88 0.75 1ofuA1 LYS 15 H 0.04 0.71 0.42 -0.55 8.42 9.03 1ofuA1 LYS 15 HA -0.05 0.16 1.13 -0.75 4.32 4.81 1ofuA1 LYS 15 HB2 0.02 -0.00 0.11 -0.04 1.87 1.95 1ofuA1 LYS 15 HB3 0.01 -0.01 -0.04 -0.04 1.79 1.71 1ofuA1 LYS 15 HG2 -0.03 -0.02 -0.15 -0.04 1.46 1.22 1ofuA1 LYS 15 HG3 -0.02 -0.05 -0.31 -0.04 1.46 1.04 1ofuA1 LYS 15 HD2 0.00 0.01 -0.04 -0.04 1.69 1.61 1ofuA1 LYS 15 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1ofuA1 LYS 15 HE2 -0.02 -0.11 -0.13 -0.04 2.99 2.69 1ofuA1 LYS 15 HE3 -0.01 -0.04 -0.25 -0.04 2.99 2.64 1ofuA1 VAL 16 H -0.04 0.87 0.36 -0.55 8.24 8.89 1ofuA1 VAL 16 HA 0.18 0.18 1.11 -0.75 4.13 4.84 1ofuA1 VAL 16 HB 0.11 -0.01 0.14 -0.04 2.12 2.32 1ofuA1 VAL 16 HG13 0.16 -0.03 -0.19 -0.04 0.97 0.87 1ofuA1 VAL 16 HG23 -0.07 0.00 -0.22 -0.04 0.95 0.62 1ofuA1 ILE 17 H 0.11 0.80 0.34 -0.55 8.25 8.96 1ofuA1 ILE 17 HA 0.09 0.35 1.29 -0.75 4.18 5.15 1ofuA1 ILE 17 HB 0.05 0.05 -0.14 -0.04 1.89 1.82 1ofuA1 ILE 17 HG12 0.04 -0.12 -0.44 -0.04 1.49 0.93 1ofuA1 ILE 17 HG13 0.05 0.04 -0.24 -0.04 1.21 1.02 1ofuA1 ILE 17 HG23 0.06 0.01 0.04 -0.04 0.93 0.99 1ofuA1 ILE 17 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 1ofuA1 GLY 18 H 0.08 0.84 0.41 -0.55 8.43 9.21 1ofuA1 GLY 18 HA2 0.05 0.25 0.87 -0.51 4.01 4.67 1ofuA1 GLY 18 HA3 0.05 0.05 0.22 -0.51 4.01 3.82 1ofuA1 VAL 19 H 0.03 0.65 0.35 -0.55 8.24 8.73 1ofuA1 VAL 19 HA 0.02 0.39 1.05 -0.75 4.13 4.84 1ofuA1 VAL 19 HB 0.02 -0.09 0.08 -0.04 2.12 2.09 1ofuA1 VAL 19 HG13 0.01 -0.05 -0.25 -0.04 0.97 0.65 1ofuA1 VAL 19 HG23 0.03 0.07 -0.20 -0.04 0.95 0.81 1ofuA1 GLY 20 H 0.01 0.79 0.38 -0.55 8.43 9.06 1ofuA1 GLY 20 HA2 0.00 -0.07 0.45 -0.51 4.01 3.88 1ofuA1 GLY 20 HA3 0.00 -0.08 0.70 -0.51 4.01 4.12 1ofuA1 GLY 21 H -0.01 0.03 0.24 -0.55 8.43 8.13 1ofuA1 GLY 21 HA2 -0.02 0.20 0.42 -0.51 4.01 4.11 1ofuA1 GLY 21 HA3 -0.04 0.08 0.39 -0.51 4.01 3.94 1ofuA1 GLY 22 H -0.04 0.04 0.09 -0.55 8.43 7.98 1ofuA1 GLY 22 HA2 -0.06 0.16 0.42 -0.51 4.01 4.02 1ofuA1 GLY 22 HA3 -0.03 0.05 0.31 -0.51 4.01 3.82 1ofuA1 GLY 23 H -0.00 0.01 -0.32 -0.55 8.43 7.57 1ofuA1 GLY 23 HA2 0.02 0.09 0.22 -0.51 4.01 3.83 1ofuA1 GLY 23 HA3 0.02 0.18 0.21 -0.51 4.01 3.91 1ofuA1 GLY 24 H 0.00 0.43 -0.45 -0.55 8.43 7.87 1ofuA1 GLY 24 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 1ofuA1 GLY 24 HA3 -0.00 0.11 0.22 -0.51 4.01 3.83 1ofuA1 ASN 25 H -0.01 0.42 -0.16 -0.55 8.53 8.24 1ofuA1 ASN 25 HA -0.00 0.06 0.39 -0.75 4.76 4.46 1ofuA1 ASN 25 HB2 -0.02 0.05 0.13 -0.04 2.88 3.00 1ofuA1 ASN 25 HB3 0.00 -0.00 -0.01 -0.04 2.79 2.74 1ofuA1 ASN 25 HD21 -0.06 -0.03 -0.04 -0.04 7.03 6.85 1ofuA1 ASN 25 HD22 -0.08 -0.05 -0.04 -0.04 7.74 7.53 1ofuA1 ALA 26 H 0.01 0.41 -0.30 -0.55 8.40 7.98 1ofuA1 ALA 26 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1ofuA1 ALA 26 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1ofuA1 VAL 27 H 0.01 0.48 -0.12 -0.55 8.24 8.06 1ofuA1 VAL 27 HA -0.01 0.06 0.37 -0.75 4.13 3.79 1ofuA1 VAL 27 HB 0.01 0.06 0.15 -0.04 2.12 2.30 1ofuA1 VAL 27 HG13 0.08 0.01 -0.17 -0.04 0.97 0.85 1ofuA1 VAL 27 HG23 0.09 0.02 -0.01 -0.04 0.95 1.01 1ofuA1 ASN 28 H -0.04 0.65 -0.14 -0.55 8.53 8.45 1ofuA1 ASN 28 HA -0.17 -0.01 0.44 -0.75 4.76 4.26 1ofuA1 ASN 28 HB2 -0.03 0.09 0.10 -0.04 2.88 3.00 1ofuA1 ASN 28 HB3 -0.05 -0.03 0.05 -0.04 2.79 2.72 1ofuA1 ASN 28 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 1ofuA1 ASN 28 HD22 -0.02 -0.01 -0.19 -0.04 7.74 7.48 1ofuA1 HIS 29 H 0.04 0.34 -0.46 -0.55 8.41 7.78 1ofuA1 HIS 29 HA -0.07 0.04 0.46 -0.75 4.63 4.30 1ofuA1 HIS 29 HB2 -0.03 0.01 0.09 -0.04 3.26 3.29 1ofuA1 HIS 29 HB3 -0.04 0.15 0.14 -0.04 3.20 3.41 1ofuA1 HIS 29 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1ofuA1 HIS 29 HE1 -0.01 -0.01 -0.10 -0.04 7.75 7.59 1ofuA1 MET 30 H -0.08 0.45 -0.19 -0.55 8.47 8.11 1ofuA1 MET 30 HA -0.08 -0.03 0.36 -0.75 4.52 4.01 1ofuA1 MET 30 HB2 -0.29 0.13 0.13 -0.04 2.15 2.07 1ofuA1 MET 30 HB3 0.06 0.01 -0.08 -0.04 2.03 1.97 1ofuA1 MET 30 HG2 0.06 -0.09 -0.01 -0.04 2.63 2.55 1ofuA1 MET 30 HG3 0.05 0.21 -0.01 -0.04 2.56 2.77 1ofuA1 MET 30 HE3 0.04 -0.03 -0.38 -0.04 2.10 1.68 1ofuA1 ALA 31 H -0.65 0.48 -0.18 -0.55 8.40 7.50 1ofuA1 ALA 31 HA -0.69 0.10 0.35 -0.75 4.34 3.35 1ofuA1 ALA 31 HB3 -0.56 -0.01 -0.01 -0.04 1.41 0.78 1ofuA1 LYS 32 H -0.26 0.17 -0.68 -0.55 8.42 7.09 1ofuA1 LYS 32 HA -0.11 0.15 0.78 -0.75 4.32 4.38 1ofuA1 LYS 32 HB2 -0.21 0.04 0.07 -0.04 1.87 1.74 1ofuA1 LYS 32 HB3 -0.12 -0.08 0.05 -0.04 1.79 1.60 1ofuA1 LYS 32 HG2 -0.09 -0.03 -0.04 -0.04 1.46 1.26 1ofuA1 LYS 32 HG3 -0.14 0.18 -0.01 -0.04 1.46 1.46 1ofuA1 LYS 32 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.51 1ofuA1 LYS 32 HD3 -0.06 -0.05 -0.02 -0.04 1.68 1.51 1ofuA1 LYS 32 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.87 1ofuA1 LYS 32 HE3 -0.06 -0.04 -0.02 -0.04 2.99 2.82 1ofuA1 ASN 33 H -0.24 0.26 -0.16 -0.55 8.53 7.84 1ofuA1 ASN 33 HA -0.12 0.15 0.76 -0.75 4.76 4.79 1ofuA1 ASN 33 HB2 -0.22 0.07 0.12 -0.04 2.88 2.81 1ofuA1 ASN 33 HB3 -0.11 -0.16 0.15 -0.04 2.79 2.63 1ofuA1 ASN 33 HD21 -0.76 -0.12 -0.04 -0.04 7.03 6.07 1ofuA1 ASN 33 HD22 -0.69 0.60 0.12 -0.04 7.74 7.74 1ofuA1 ASN 34 H -0.05 0.09 -0.01 -0.55 8.53 8.01 1ofuA1 ASN 34 HA -0.01 0.31 0.96 -0.75 4.76 5.26 1ofuA1 ASN 34 HB2 -0.03 0.01 -0.07 -0.04 2.88 2.74 1ofuA1 ASN 34 HB3 -0.03 -0.03 0.13 -0.04 2.79 2.81 1ofuA1 ASN 34 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.93 1ofuA1 ASN 34 HD22 -0.04 -0.02 0.03 -0.04 7.74 7.67 1ofuA1 VAL 35 H 0.05 0.42 -0.34 -0.55 8.24 7.82 1ofuA1 VAL 35 HA 0.02 0.14 0.83 -0.75 4.13 4.37 1ofuA1 VAL 35 HB 0.32 0.11 0.02 -0.04 2.12 2.52 1ofuA1 VAL 35 HG13 0.07 -0.01 -0.20 -0.04 0.97 0.79 1ofuA1 VAL 35 HG23 0.03 -0.04 -0.16 -0.04 0.95 0.74 1ofuA1 GLU 36 H 0.01 0.15 -0.12 -0.55 8.60 8.09 1ofuA1 GLU 36 HA 0.02 0.19 0.69 -0.75 4.29 4.44 1ofuA1 GLU 36 HB2 -0.00 -0.00 -0.02 -0.04 2.09 2.02 1ofuA1 GLU 36 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1ofuA1 GLU 36 HG2 0.00 0.00 -0.03 -0.04 2.34 2.27 1ofuA1 GLU 36 HG3 0.01 0.01 0.02 -0.04 2.34 2.35 1ofuA1 GLY 37 H -0.03 0.13 0.11 -0.55 8.43 8.09 1ofuA1 GLY 37 HA2 -0.05 0.03 0.31 -0.51 4.01 3.78 1ofuA1 GLY 37 HA3 -0.05 0.10 0.37 -0.51 4.01 3.92 1ofuA1 VAL 38 H -0.18 0.12 -0.36 -0.55 8.24 7.26 1ofuA1 VAL 38 HA -0.17 0.31 1.02 -0.75 4.13 4.53 1ofuA1 VAL 38 HB -0.26 -0.00 -0.15 -0.04 2.12 1.66 1ofuA1 VAL 38 HG13 -0.12 0.04 -0.37 -0.04 0.97 0.48 1ofuA1 VAL 38 HG23 -0.74 -0.01 -0.37 -0.04 0.95 -0.21 1ofuA1 GLU 39 H -0.21 0.65 0.38 -0.55 8.60 8.87 1ofuA1 GLU 39 HA -0.21 0.11 0.85 -0.75 4.29 4.28 1ofuA1 GLU 39 HB2 -0.08 -0.03 0.14 -0.04 2.09 2.08 1ofuA1 GLU 39 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.93 1ofuA1 GLU 39 HG2 -0.07 -0.01 -0.05 -0.04 2.34 2.17 1ofuA1 GLU 39 HG3 -0.09 0.05 -0.03 -0.04 2.34 2.23 1ofuA1 PHE 40 H 0.02 0.14 0.21 -0.55 8.34 8.16 1ofuA1 PHE 40 HA 0.01 0.27 1.08 -0.75 4.62 5.24 1ofuA1 PHE 40 HB2 -0.00 -0.11 0.15 -0.04 3.15 3.15 1ofuA1 PHE 40 HB3 0.00 -0.03 -0.01 -0.04 3.06 2.98 1ofuA1 PHE 40 HD2 -0.01 -0.03 -0.00 -0.04 7.28 7.20 1ofuA1 PHE 40 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 1ofuA1 PHE 40 HZ -0.05 0.19 -0.18 -0.04 7.32 7.25 1ofuA1 ILE 41 H 0.15 0.81 0.45 -0.55 8.25 9.12 1ofuA1 ILE 41 HA 0.08 0.31 0.97 -0.75 4.18 4.78 1ofuA1 ILE 41 HB 0.06 -0.05 -0.03 -0.04 1.89 1.83 1ofuA1 ILE 41 HG12 0.04 0.01 -0.19 -0.04 1.49 1.31 1ofuA1 ILE 41 HG13 0.04 -0.08 -0.62 -0.04 1.21 0.51 1ofuA1 ILE 41 HG23 0.04 -0.03 -0.38 -0.04 0.93 0.51 1ofuA1 ILE 41 HD13 0.02 0.01 -0.21 -0.04 0.88 0.67 1ofuA1 CYS 42 H 0.05 0.60 0.25 -0.55 8.50 8.85 1ofuA1 CYS 42 HA 0.04 0.19 1.08 -0.75 4.58 5.14 1ofuA1 CYS 42 HB2 0.02 0.10 0.15 -0.04 2.97 3.21 1ofuA1 CYS 42 HB3 0.02 -0.06 -0.03 -0.04 2.97 2.85 1ofuA1 ALA 43 H 0.03 0.94 0.32 -0.55 8.40 9.14 1ofuA1 ALA 43 HA 0.02 0.34 1.03 -0.75 4.34 4.97 1ofuA1 ALA 43 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 1ofuA1 ASN 44 H 0.01 0.66 0.29 -0.55 8.53 8.95 1ofuA1 ASN 44 HA 0.01 -0.11 0.74 -0.75 4.76 4.64 1ofuA1 ASN 44 HB2 0.01 0.14 -0.49 -0.04 2.88 2.50 1ofuA1 ASN 44 HB3 0.00 0.22 -0.16 -0.04 2.79 2.81 1ofuA1 ASN 44 HD21 -0.01 -0.11 -0.12 -0.04 7.03 6.74 1ofuA1 ASN 44 HD22 -0.00 0.23 -0.24 -0.04 7.74 7.69 1ofuA1 THR 45 H 0.00 -0.02 0.16 -0.55 8.28 7.88 1ofuA1 THR 45 HA 0.00 0.41 0.60 -0.75 4.39 4.65 1ofuA1 THR 45 HB 0.00 0.09 -0.10 -0.04 4.32 4.27 1ofuA1 THR 45 HG23 0.00 0.05 -0.15 -0.04 1.22 1.09 1ofuA1 ASP 46 H 0.00 -0.09 -0.10 -0.55 8.40 7.67 1ofuA1 ASP 46 HA -0.00 0.23 0.30 -0.75 4.63 4.40 1ofuA1 ASP 46 HB2 -0.00 -0.09 0.09 -0.04 2.71 2.67 1ofuA1 ASP 46 HB3 -0.00 -0.04 0.11 -0.04 2.70 2.73 1ofuA1 ALA 47 H 0.00 0.75 0.24 -0.55 8.40 8.85 1ofuA1 ALA 47 HA 0.00 0.07 0.32 -0.75 4.34 3.98 1ofuA1 ALA 47 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1ofuA1 GLN 48 H -0.00 0.13 -0.10 -0.55 8.47 7.95 1ofuA1 GLN 48 HA -0.00 0.15 0.40 -0.75 4.36 4.16 1ofuA1 GLN 48 HB2 -0.00 0.05 0.08 -0.04 2.15 2.23 1ofuA1 GLN 48 HB3 -0.00 -0.07 0.03 -0.04 2.02 1.93 1ofuA1 GLN 48 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.31 1ofuA1 GLN 48 HG3 -0.00 0.03 -0.22 -0.04 2.39 2.15 1ofuA1 GLN 48 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 1ofuA1 GLN 48 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 1ofuA1 ALA 49 H -0.00 0.04 -0.41 -0.55 8.40 7.49 1ofuA1 ALA 49 HA -0.01 0.14 0.36 -0.75 4.34 4.08 1ofuA1 ALA 49 HB3 -0.01 -0.01 -0.01 -0.04 1.41 1.35 1ofuA1 LEU 50 H -0.00 0.25 -0.60 -0.55 8.37 7.47 1ofuA1 LEU 50 HA 0.00 0.11 0.52 -0.75 4.35 4.22 1ofuA1 LEU 50 HB2 0.00 0.14 -0.02 -0.04 1.64 1.73 1ofuA1 LEU 50 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1ofuA1 LEU 50 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 1ofuA1 LEU 50 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.69 1ofuA1 LEU 50 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.61 1ofuA1 LYS 51 H -0.00 0.34 -0.51 -0.55 8.42 7.69 1ofuA1 LYS 51 HA 0.00 0.09 0.75 -0.75 4.32 4.40 1ofuA1 LYS 51 HB2 -0.00 0.15 0.11 -0.04 1.87 2.08 1ofuA1 LYS 51 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 1ofuA1 LYS 51 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1ofuA1 LYS 51 HG3 0.00 0.10 -0.04 -0.04 1.46 1.48 1ofuA1 LYS 51 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1ofuA1 LYS 51 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1ofuA1 LYS 51 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1ofuA1 LYS 51 HE3 0.00 -0.01 -0.16 -0.04 2.99 2.78 1ofuA1 ASN 52 H -0.00 0.13 0.12 -0.55 8.53 8.23 1ofuA1 ASN 52 HA -0.00 0.04 0.31 -0.75 4.76 4.36 1ofuA1 ASN 52 HB2 -0.00 0.12 0.11 -0.04 2.88 3.06 1ofuA1 ASN 52 HB3 -0.00 -0.01 0.11 -0.04 2.79 2.84 1ofuA1 ASN 52 HD21 -0.00 -0.03 -0.10 -0.04 7.03 6.86 1ofuA1 ASN 52 HD22 -0.00 0.07 -0.17 -0.04 7.74 7.59 1ofuA1 ILE 53 H -0.00 0.17 -0.13 -0.55 8.25 7.74 1ofuA1 ILE 53 HA -0.01 0.20 0.89 -0.75 4.18 4.51 1ofuA1 ILE 53 HB -0.02 -0.17 0.00 -0.04 1.89 1.66 1ofuA1 ILE 53 HG12 0.00 0.04 -0.20 -0.04 1.49 1.29 1ofuA1 ILE 53 HG13 0.00 0.15 -0.34 -0.04 1.21 0.98 1ofuA1 ILE 53 HG23 -0.01 0.02 -0.36 -0.04 0.93 0.55 1ofuA1 ILE 53 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.72 1ofuA1 ALA 54 H -0.04 0.08 0.08 -0.55 8.40 7.98 1ofuA1 ALA 54 HA -0.03 0.10 0.34 -0.75 4.34 4.00 1ofuA1 ALA 54 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.31 1ofuA1 ALA 55 H -0.03 -0.06 -0.17 -0.55 8.40 7.60 1ofuA1 ALA 55 HA 0.07 -0.00 0.34 -0.75 4.34 3.99 1ofuA1 ALA 55 HB3 0.04 0.01 -0.13 -0.04 1.41 1.29 1ofuA1 ARG 56 H 0.10 0.08 0.26 -0.55 8.46 8.35 1ofuA1 ARG 56 HA 0.03 0.14 0.51 -0.75 4.34 4.27 1ofuA1 ARG 56 HB2 0.06 -0.02 0.18 -0.04 1.90 2.07 1ofuA1 ARG 56 HB3 0.03 -0.03 0.10 -0.04 1.80 1.87 1ofuA1 ARG 56 HG2 0.04 0.02 0.08 -0.04 1.67 1.77 1ofuA1 ARG 56 HG3 0.07 0.04 0.16 -0.04 1.67 1.90 1ofuA1 ARG 56 HD2 0.05 -0.02 0.09 -0.04 3.22 3.31 1ofuA1 ARG 56 HD3 0.03 -0.02 0.06 -0.04 3.22 3.24 1ofuA1 THR 57 H 0.06 0.27 0.05 -0.55 8.28 8.12 1ofuA1 THR 57 HA 0.03 0.21 1.03 -0.75 4.39 4.89 1ofuA1 THR 57 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1ofuA1 THR 57 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1ofuA1 VAL 58 H 0.02 0.26 0.20 -0.55 8.24 8.18 1ofuA1 VAL 58 HA 0.02 0.17 1.01 -0.75 4.13 4.58 1ofuA1 VAL 58 HB 0.01 -0.08 0.03 -0.04 2.12 2.04 1ofuA1 VAL 58 HG13 0.02 0.05 -0.18 -0.04 0.97 0.81 1ofuA1 VAL 58 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.89 1ofuA1 LEU 59 H 0.02 0.68 0.27 -0.55 8.37 8.78 1ofuA1 LEU 59 HA 0.01 0.17 0.80 -0.75 4.35 4.59 1ofuA1 LEU 59 HB2 0.02 0.11 -0.19 -0.04 1.64 1.54 1ofuA1 LEU 59 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 1ofuA1 LEU 59 HG 0.01 -0.16 -0.30 -0.04 1.64 1.16 1ofuA1 LEU 59 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1ofuA1 LEU 59 HD23 0.01 0.02 -0.20 -0.04 0.89 0.68 1ofuA1 GLN 60 H 0.01 0.23 -0.00 -0.55 8.47 8.16 1ofuA1 GLN 60 HA 0.01 0.24 0.66 -0.75 4.36 4.51 1ofuA1 GLN 60 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 1ofuA1 GLN 60 HB3 0.01 -0.00 0.15 -0.04 2.02 2.13 1ofuA1 GLN 60 HG2 0.00 -0.03 -0.28 -0.04 2.40 2.05 1ofuA1 GLN 60 HG3 0.00 0.03 -0.14 -0.04 2.39 2.24 1ofuA1 GLN 60 HE21 0.00 0.03 -0.02 -0.04 6.97 6.95 1ofuA1 GLN 60 HE22 0.00 0.01 0.00 -0.04 7.69 7.66 1ofuA1 LEU 61 H 0.01 0.28 0.03 -0.55 8.37 8.14 1ofuA1 LEU 61 HA 0.01 0.10 0.35 -0.75 4.35 4.06 1ofuA1 LEU 61 HB2 0.01 -0.19 -0.24 -0.04 1.64 1.18 1ofuA1 LEU 61 HB3 0.01 0.01 -0.28 -0.04 1.64 1.34 1ofuA1 LEU 61 HG 0.01 0.12 -0.14 -0.04 1.64 1.59 1ofuA1 LEU 61 HD13 0.01 -0.03 -0.22 -0.04 0.93 0.64 1ofuA1 LEU 61 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 1ofuA1 GLY 62 H 0.01 0.25 0.13 -0.55 8.43 8.26 1ofuA1 GLY 62 HA2 0.00 0.09 0.43 -0.51 4.01 4.02 1ofuA1 GLY 62 HA3 0.00 -0.07 0.43 -0.51 4.01 3.86 1ofuA1 PRO 63 HA 0.00 -0.04 0.44 -0.51 4.44 4.34 1ofuA1 PRO 63 HB2 0.00 0.06 -0.02 -0.04 2.28 2.28 1ofuA1 PRO 63 HB3 0.00 0.06 0.06 -0.04 2.02 2.10 1ofuA1 PRO 63 HG2 0.00 0.08 0.04 -0.04 2.03 2.11 1ofuA1 PRO 63 HG3 0.00 0.14 -0.07 -0.04 2.03 2.06 1ofuA1 PRO 63 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1ofuA1 PRO 63 HD3 0.00 0.14 0.03 -0.04 3.65 3.79 1ofuA1 GLY 64 H 0.00 0.07 -0.29 -0.55 8.43 7.67 1ofuA1 GLY 64 HA2 0.00 0.19 0.56 -0.51 4.01 4.26 1ofuA1 GLY 64 HA3 0.00 0.07 0.25 -0.51 4.01 3.82 1ofuA1 VAL 65 H 0.00 -0.00 -0.13 -0.55 8.24 7.56 1ofuA1 VAL 65 HA 0.00 0.18 0.56 -0.75 4.13 4.12 1ofuA1 VAL 65 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 1ofuA1 VAL 65 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.82 1ofuA1 VAL 65 HG23 0.00 0.01 -0.09 -0.04 0.95 0.82 1ofuA1 THR 66 H 0.00 0.43 0.01 -0.55 8.28 8.18 1ofuA1 THR 66 HA 0.00 0.26 0.86 -0.75 4.39 4.76 1ofuA1 THR 66 HB 0.00 0.08 0.03 -0.04 4.32 4.38 1ofuA1 THR 66 HG23 0.00 -0.05 -0.16 -0.04 1.22 0.97 1ofuA1 LYS 67 H 0.00 0.18 -0.22 -0.55 8.42 7.82 1ofuA1 LYS 67 HA 0.00 0.31 0.43 -0.75 4.32 4.31 1ofuA1 LYS 67 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1ofuA1 LYS 67 HB3 0.00 -0.02 0.18 -0.04 1.79 1.92 1ofuA1 LYS 67 HG2 0.00 0.12 -0.06 -0.04 1.46 1.49 1ofuA1 LYS 67 HG3 0.00 -0.00 -0.47 -0.04 1.46 0.95 1ofuA1 LYS 67 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1ofuA1 LYS 67 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1ofuA1 LYS 67 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1ofuA1 LYS 67 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 1ofuA1 GLY 68 H 0.00 0.08 -0.15 -0.55 8.43 7.81 1ofuA1 GLY 68 HA2 0.00 0.12 0.36 -0.51 4.01 3.99 1ofuA1 GLY 68 HA3 0.00 0.08 0.42 -0.51 4.01 4.00 1ofuA1 LEU 69 H 0.00 0.50 -0.54 -0.55 8.37 7.79 1ofuA1 LEU 69 HA 0.00 0.06 0.65 -0.75 4.35 4.30 1ofuA1 LEU 69 HB2 0.00 0.17 0.06 -0.04 1.64 1.83 1ofuA1 LEU 69 HB3 0.00 -0.10 0.13 -0.04 1.64 1.64 1ofuA1 LEU 69 HG 0.00 0.21 0.03 -0.04 1.64 1.83 1ofuA1 LEU 69 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1ofuA1 LEU 69 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1ofuA1 GLY 70 H 0.00 0.20 -0.45 -0.55 8.43 7.63 1ofuA1 GLY 70 HA2 0.00 -0.27 -0.25 -0.51 4.01 2.98 1ofuA1 GLY 70 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 1ofuA1 ALA 71 H 0.00 -0.08 0.18 -0.55 8.40 7.95 1ofuA1 ALA 71 HA 0.00 0.31 0.71 -0.75 4.34 4.61 1ofuA1 ALA 71 HB3 0.00 -0.04 0.04 -0.04 1.41 1.36 1ofuA1 GLY 72 H 0.00 0.14 0.09 -0.55 8.43 8.12 1ofuA1 GLY 72 HA2 0.00 0.33 0.99 -0.51 4.01 4.82 1ofuA1 GLY 72 HA3 0.00 0.16 0.40 -0.51 4.01 4.07 1ofuA1 ALA 73 H 0.00 0.06 -0.29 -0.55 8.40 7.63 1ofuA1 ALA 73 HA 0.01 -0.26 0.31 -0.75 4.34 3.64 1ofuA1 ALA 73 HB3 0.01 0.14 0.08 -0.04 1.41 1.60 1ofuA1 ASN 74 H 0.00 -0.20 -0.69 -0.55 8.53 7.10 1ofuA1 ASN 74 HA 0.01 0.34 0.65 -0.75 4.76 5.01 1ofuA1 ASN 74 HB2 0.00 0.23 0.03 -0.04 2.88 3.10 1ofuA1 ASN 74 HB3 0.00 -0.19 0.18 -0.04 2.79 2.74 1ofuA1 ASN 74 HD21 0.00 0.09 0.01 -0.04 7.03 7.09 1ofuA1 ASN 74 HD22 0.00 0.08 0.03 -0.04 7.74 7.81 1ofuA1 PRO 75 HA 0.00 0.15 0.58 -0.51 4.44 4.66 1ofuA1 PRO 75 HB2 0.00 0.11 -0.03 -0.04 2.28 2.32 1ofuA1 PRO 75 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 1ofuA1 PRO 75 HG2 0.00 0.02 0.08 -0.04 2.03 2.08 1ofuA1 PRO 75 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1ofuA1 PRO 75 HD2 0.00 0.10 0.31 -0.04 3.68 4.05 1ofuA1 PRO 75 HD3 0.01 0.42 0.17 -0.04 3.65 4.21 1ofuA1 GLU 76 H 0.00 0.13 -0.29 -0.55 8.60 7.89 1ofuA1 GLU 76 HA 0.00 0.18 0.48 -0.75 4.29 4.20 1ofuA1 GLU 76 HB2 0.00 0.07 0.06 -0.04 2.09 2.18 1ofuA1 GLU 76 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 1ofuA1 GLU 76 HG2 0.00 0.07 -0.04 -0.04 2.34 2.33 1ofuA1 GLU 76 HG3 0.00 -0.02 -0.22 -0.04 2.34 2.06 1ofuA1 VAL 77 H 0.00 0.13 -0.17 -0.55 8.24 7.66 1ofuA1 VAL 77 HA 0.00 0.15 0.38 -0.75 4.13 3.91 1ofuA1 VAL 77 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 1ofuA1 VAL 77 HG13 0.00 0.03 -0.13 -0.04 0.97 0.82 1ofuA1 VAL 77 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1ofuA1 GLY 78 H 0.00 0.27 -0.31 -0.55 8.43 7.84 1ofuA1 GLY 78 HA2 0.00 -0.06 0.26 -0.51 4.01 3.70 1ofuA1 GLY 78 HA3 0.00 0.17 0.18 -0.51 4.01 3.86 1ofuA1 ARG 79 H 0.00 0.47 -0.27 -0.55 8.46 8.10 1ofuA1 ARG 79 HA 0.00 0.15 0.19 -0.75 4.34 3.93 1ofuA1 ARG 79 HB2 0.00 0.07 0.16 -0.04 1.90 2.09 1ofuA1 ARG 79 HB3 0.00 0.04 0.14 -0.04 1.80 1.94 1ofuA1 ARG 79 HG2 0.00 -0.05 -0.12 -0.04 1.67 1.46 1ofuA1 ARG 79 HG3 0.00 0.09 0.06 -0.04 1.67 1.78 1ofuA1 ARG 79 HD2 0.00 0.03 -0.02 -0.04 3.22 3.20 1ofuA1 ARG 79 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1ofuA1 GLN 80 H 0.00 0.60 -0.12 -0.55 8.47 8.41 1ofuA1 GLN 80 HA 0.00 0.07 0.42 -0.75 4.36 4.10 1ofuA1 GLN 80 HB2 0.00 0.03 0.13 -0.04 2.15 2.26 1ofuA1 GLN 80 HB3 0.00 -0.03 0.00 -0.04 2.02 1.95 1ofuA1 GLN 80 HG2 0.00 0.14 0.05 -0.04 2.40 2.56 1ofuA1 GLN 80 HG3 0.00 -0.03 -0.02 -0.04 2.39 2.31 1ofuA1 GLN 80 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 1ofuA1 GLN 80 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1ofuA1 ALA 81 H 0.00 0.59 -0.22 -0.55 8.40 8.23 1ofuA1 ALA 81 HA 0.00 -0.04 0.46 -0.75 4.34 4.00 1ofuA1 ALA 81 HB3 0.00 0.01 -0.14 -0.04 1.41 1.24 1ofuA1 ALA 82 H 0.00 0.49 -0.30 -0.55 8.40 8.04 1ofuA1 ALA 82 HA 0.01 -0.03 0.37 -0.75 4.34 3.93 1ofuA1 ALA 82 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 1ofuA1 LEU 83 H 0.00 0.54 -0.12 -0.55 8.37 8.24 1ofuA1 LEU 83 HA 0.00 0.05 0.38 -0.75 4.35 4.03 1ofuA1 LEU 83 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 1ofuA1 LEU 83 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 1ofuA1 LEU 83 HG 0.00 0.20 0.06 -0.04 1.64 1.86 1ofuA1 LEU 83 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.82 1ofuA1 LEU 83 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1ofuA1 GLU 84 H 0.00 0.34 -0.43 -0.55 8.60 7.97 1ofuA1 GLU 84 HA 0.00 0.07 0.45 -0.75 4.29 4.06 1ofuA1 GLU 84 HB2 0.00 0.06 0.15 -0.04 2.09 2.26 1ofuA1 GLU 84 HB3 0.00 0.10 0.22 -0.04 1.99 2.27 1ofuA1 GLU 84 HG2 0.00 0.02 -0.07 -0.04 2.34 2.26 1ofuA1 GLU 84 HG3 0.00 0.05 0.09 -0.04 2.34 2.44 1ofuA1 ASP 85 H 0.00 0.36 -0.30 -0.55 8.40 7.92 1ofuA1 ASP 85 HA 0.00 0.18 1.01 -0.75 4.63 5.08 1ofuA1 ASP 85 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 1ofuA1 ASP 85 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 1ofuA1 ARG 86 H 0.00 0.40 -0.29 -0.55 8.46 8.02 1ofuA1 ARG 86 HA 0.00 0.07 0.35 -0.75 4.34 4.02 1ofuA1 ARG 86 HB2 0.00 0.05 0.11 -0.04 1.90 2.01 1ofuA1 ARG 86 HB3 0.00 0.02 -0.03 -0.04 1.80 1.75 1ofuA1 ARG 86 HG2 0.00 -0.00 0.00 -0.04 1.67 1.64 1ofuA1 ARG 86 HG3 0.00 0.07 0.06 -0.04 1.67 1.76 1ofuA1 ARG 86 HD2 0.00 0.01 0.06 -0.04 3.22 3.26 1ofuA1 ARG 86 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1ofuA1 GLU 87 H 0.00 0.14 -0.25 -0.55 8.60 7.94 1ofuA1 GLU 87 HA 0.00 0.14 0.44 -0.75 4.29 4.12 1ofuA1 GLU 87 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1ofuA1 GLU 87 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1ofuA1 GLU 87 HG2 0.00 -0.01 -0.12 -0.04 2.34 2.18 1ofuA1 GLU 87 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1ofuA1 ARG 88 H 0.00 0.09 -0.13 -0.55 8.46 7.87 1ofuA1 ARG 88 HA 0.01 0.07 0.44 -0.75 4.34 4.10 1ofuA1 ARG 88 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 1ofuA1 ARG 88 HB3 0.01 0.02 0.04 -0.04 1.80 1.82 1ofuA1 ARG 88 HG2 0.01 0.05 0.03 -0.04 1.67 1.71 1ofuA1 ARG 88 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 1ofuA1 ARG 88 HD2 0.00 0.01 0.03 -0.04 3.22 3.23 1ofuA1 ARG 88 HD3 0.01 -0.04 0.05 -0.04 3.22 3.19 1ofuA1 ILE 89 H 0.01 0.48 -0.38 -0.55 8.25 7.80 1ofuA1 ILE 89 HA 0.01 0.00 0.39 -0.75 4.18 3.83 1ofuA1 ILE 89 HB 0.01 0.14 0.07 -0.04 1.89 2.07 1ofuA1 ILE 89 HG12 0.01 -0.08 -0.09 -0.04 1.49 1.28 1ofuA1 ILE 89 HG13 0.01 0.10 -0.07 -0.04 1.21 1.21 1ofuA1 ILE 89 HG23 0.01 -0.01 -0.14 -0.04 0.93 0.75 1ofuA1 ILE 89 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.63 1ofuA1 SER 90 H 0.01 0.38 -0.25 -0.55 8.46 8.05 1ofuA1 SER 90 HA 0.00 0.05 0.31 -0.75 4.49 4.10 1ofuA1 SER 90 HB2 0.00 0.16 0.22 -0.04 3.95 4.30 1ofuA1 SER 90 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1ofuA1 GLU 91 H 0.01 0.41 -0.12 -0.55 8.60 8.35 1ofuA1 GLU 91 HA 0.00 0.03 0.36 -0.75 4.29 3.94 1ofuA1 GLU 91 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1ofuA1 GLU 91 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1ofuA1 GLU 91 HG2 0.00 -0.02 0.02 -0.04 2.34 2.30 1ofuA1 GLU 91 HG3 0.00 0.35 0.09 -0.04 2.34 2.74 1ofuA1 VAL 92 H 0.01 0.42 -0.19 -0.55 8.24 7.93 1ofuA1 VAL 92 HA 0.01 0.02 0.30 -0.75 4.13 3.70 1ofuA1 VAL 92 HB 0.01 0.06 0.08 -0.04 2.12 2.23 1ofuA1 VAL 92 HG13 0.02 0.05 -0.20 -0.04 0.97 0.79 1ofuA1 VAL 92 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.81 1ofuA1 LEU 93 H 0.01 0.31 -0.57 -0.55 8.37 7.57 1ofuA1 LEU 93 HA 0.01 0.07 0.62 -0.75 4.35 4.29 1ofuA1 LEU 93 HB2 0.01 0.11 0.01 -0.04 1.64 1.73 1ofuA1 LEU 93 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.51 1ofuA1 LEU 93 HG 0.01 0.12 -0.08 -0.04 1.64 1.65 1ofuA1 LEU 93 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 1ofuA1 LEU 93 HD23 0.02 -0.02 -0.16 -0.04 0.89 0.68 1ofuA1 GLU 94 H 0.00 0.37 -0.13 -0.55 8.60 8.30 1ofuA1 GLU 94 HA 0.00 -0.05 0.37 -0.75 4.29 3.85 1ofuA1 GLU 94 HB2 0.00 -0.09 0.04 -0.04 2.09 2.00 1ofuA1 GLU 94 HB3 0.00 0.02 0.15 -0.04 1.99 2.12 1ofuA1 GLU 94 HG2 0.00 0.46 0.15 -0.04 2.34 2.91 1ofuA1 GLU 94 HG3 -0.00 -0.05 -0.10 -0.04 2.34 2.15 1ofuA1 GLY 95 H 0.00 0.12 0.17 -0.55 8.43 8.18 1ofuA1 GLY 95 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 1ofuA1 GLY 95 HA3 -0.00 0.12 0.62 -0.51 4.01 4.23 1ofuA1 ALA 96 H 0.00 0.49 -0.15 -0.55 8.40 8.19 1ofuA1 ALA 96 HA -0.01 0.04 0.54 -0.75 4.34 4.15 1ofuA1 ALA 96 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 1ofuA1 ASP 97 H -0.03 0.72 0.49 -0.55 8.40 9.04 1ofuA1 ASP 97 HA 0.07 0.15 0.78 -0.75 4.63 4.88 1ofuA1 ASP 97 HB2 -0.14 0.02 0.16 -0.04 2.71 2.71 1ofuA1 ASP 97 HB3 0.15 -0.05 0.13 -0.04 2.70 2.89 1ofuA1 MET 98 H -0.01 0.34 0.30 -0.55 8.47 8.56 1ofuA1 MET 98 HA 0.01 0.28 0.69 -0.75 4.52 4.75 1ofuA1 MET 98 HB2 0.17 0.05 -0.23 -0.04 2.15 2.10 1ofuA1 MET 98 HB3 -0.02 -0.06 -0.05 -0.04 2.03 1.86 1ofuA1 MET 98 HG2 -0.34 -0.04 -0.31 -0.04 2.63 1.91 1ofuA1 MET 98 HG3 -0.15 0.06 -0.06 -0.04 2.56 2.36 1ofuA1 MET 98 HE3 -0.21 -0.01 -0.19 -0.04 2.10 1.65 1ofuA1 VAL 99 H -0.10 0.65 0.28 -0.55 8.24 8.51 1ofuA1 VAL 99 HA 0.03 0.32 1.10 -0.75 4.13 4.82 1ofuA1 VAL 99 HB 0.00 0.04 -0.11 -0.04 2.12 2.01 1ofuA1 VAL 99 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.83 1ofuA1 VAL 99 HG23 0.04 -0.03 -0.25 -0.04 0.95 0.67 1ofuA1 PHE 100 H 0.25 0.74 0.44 -0.55 8.34 9.21 1ofuA1 PHE 100 HA 0.02 0.38 1.02 -0.75 4.62 5.29 1ofuA1 PHE 100 HB2 0.03 -0.06 0.17 -0.04 3.15 3.24 1ofuA1 PHE 100 HB3 0.03 -0.04 -0.04 -0.04 3.06 2.97 1ofuA1 PHE 100 HD2 0.01 0.04 -0.16 -0.04 7.28 7.13 1ofuA1 PHE 100 HE2 0.01 0.02 -0.17 -0.04 7.38 7.20 1ofuA1 PHE 100 HZ 0.03 -0.04 -0.15 -0.04 7.32 7.12 1ofuA1 ILE 101 H 0.10 0.63 0.30 -0.55 8.25 8.74 1ofuA1 ILE 101 HA 0.08 0.23 0.98 -0.75 4.18 4.72 1ofuA1 ILE 101 HB 0.04 -0.03 0.08 -0.04 1.89 1.94 1ofuA1 ILE 101 HG12 0.04 0.01 -0.14 -0.04 1.49 1.36 1ofuA1 ILE 101 HG13 0.03 0.02 -0.38 -0.04 1.21 0.84 1ofuA1 ILE 101 HG23 0.04 -0.02 -0.19 -0.04 0.93 0.71 1ofuA1 ILE 101 HD13 0.01 0.02 -0.20 -0.04 0.88 0.67 1ofuA1 THR 102 H 0.08 0.70 0.30 -0.55 8.28 8.81 1ofuA1 THR 102 HA 0.06 0.35 1.24 -0.75 4.39 5.29 1ofuA1 THR 102 HB 0.09 0.01 -0.10 -0.04 4.32 4.28 1ofuA1 THR 102 HG23 0.07 -0.02 -0.08 -0.04 1.22 1.14 1ofuA1 THR 103 H 0.03 0.48 0.32 -0.55 8.28 8.56 1ofuA1 THR 103 HA 0.02 -0.01 0.66 -0.75 4.39 4.31 1ofuA1 THR 103 HB 0.02 0.10 -0.35 -0.04 4.32 4.05 1ofuA1 THR 103 HG23 0.01 0.02 -0.41 -0.04 1.22 0.81 1ofuA1 GLY 104 H 0.01 0.04 0.14 -0.55 8.43 8.08 1ofuA1 GLY 104 HA2 0.01 0.20 0.92 -0.51 4.01 4.64 1ofuA1 GLY 104 HA3 0.02 -0.05 0.34 -0.51 4.01 3.80 1ofuA1 MET 105 H -0.00 0.55 0.19 -0.55 8.47 8.66 1ofuA1 MET 105 HA 0.00 -0.10 0.51 -0.75 4.52 4.17 1ofuA1 MET 105 HB2 -0.01 0.22 0.22 -0.04 2.15 2.53 1ofuA1 MET 105 HB3 -0.01 -0.01 0.10 -0.04 2.03 2.08 1ofuA1 MET 105 HG2 0.00 -0.02 -0.07 -0.04 2.63 2.50 1ofuA1 MET 105 HG3 -0.00 0.10 -0.07 -0.04 2.56 2.54 1ofuA1 MET 105 HE3 0.00 0.07 -0.14 -0.04 2.10 1.99 1ofuA1 GLY 106 H 0.00 0.08 0.15 -0.55 8.43 8.12 1ofuA1 GLY 106 HA2 0.00 0.11 0.41 -0.51 4.01 4.03 1ofuA1 GLY 106 HA3 0.01 0.20 0.91 -0.51 4.01 4.62 1ofuA1 GLY 107 H 0.01 0.06 0.03 -0.55 8.43 7.98 1ofuA1 GLY 107 HA2 0.01 0.32 0.79 -0.51 4.01 4.62 1ofuA1 GLY 107 HA3 0.00 -0.13 0.40 -0.51 4.01 3.77 1ofuA1 GLY 108 H 0.00 -0.01 0.10 -0.55 8.43 7.98 1ofuA1 GLY 108 HA2 0.00 0.33 0.18 -0.51 4.01 4.02 1ofuA1 GLY 108 HA3 0.00 -0.05 -0.20 -0.51 4.01 3.25 1ofuA1 THR 109 H 0.00 0.00 0.13 -0.55 8.28 7.86 1ofuA1 THR 109 HA 0.00 0.15 0.42 -0.75 4.39 4.21 1ofuA1 THR 109 HB 0.00 -0.13 0.24 -0.04 4.32 4.39 1ofuA1 THR 109 HG23 0.01 0.05 -0.05 -0.04 1.22 1.18 1ofuA1 GLY 110 H 0.00 -0.05 -0.05 -0.55 8.43 7.79 1ofuA1 GLY 110 HA2 0.01 0.15 0.21 -0.51 4.01 3.87 1ofuA1 GLY 110 HA3 0.01 0.10 0.23 -0.51 4.01 3.83 1ofuA1 THR 111 H 0.00 -0.05 -0.35 -0.55 8.28 7.34 1ofuA1 THR 111 HA 0.00 0.12 0.25 -0.75 4.39 4.02 1ofuA1 THR 111 HB 0.00 0.09 0.07 -0.04 4.32 4.44 1ofuA1 THR 111 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1ofuA1 GLY 112 H 0.00 0.18 -0.43 -0.55 8.43 7.64 1ofuA1 GLY 112 HA2 0.00 0.12 0.48 -0.51 4.01 4.11 1ofuA1 GLY 112 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 1ofuA1 ALA 113 H 0.01 0.61 -0.02 -0.55 8.40 8.45 1ofuA1 ALA 113 HA 0.01 0.12 0.52 -0.75 4.34 4.24 1ofuA1 ALA 113 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1ofuA1 ALA 114 H 0.01 0.44 -0.14 -0.55 8.40 8.16 1ofuA1 ALA 114 HA 0.02 -0.01 0.28 -0.75 4.34 3.88 1ofuA1 ALA 114 HB3 0.01 0.01 -0.04 -0.04 1.41 1.35 1ofuA1 PRO 115 HA 0.00 0.10 0.34 -0.51 4.44 4.38 1ofuA1 PRO 115 HB2 0.00 0.03 -0.06 -0.04 2.28 2.21 1ofuA1 PRO 115 HB3 0.00 0.13 -0.22 -0.04 2.02 1.89 1ofuA1 PRO 115 HG2 0.00 0.10 0.06 -0.04 2.03 2.15 1ofuA1 PRO 115 HG3 0.00 0.03 -0.03 -0.04 2.03 2.00 1ofuA1 PRO 115 HD2 0.01 0.22 -0.49 -0.04 3.68 3.38 1ofuA1 PRO 115 HD3 0.01 0.05 -0.08 -0.04 3.65 3.59 1ofuA1 ILE 116 H 0.01 0.23 -0.39 -0.55 8.25 7.54 1ofuA1 ILE 116 HA 0.00 0.07 0.42 -0.75 4.18 3.92 1ofuA1 ILE 116 HB 0.01 0.08 0.10 -0.04 1.89 2.03 1ofuA1 ILE 116 HG12 0.00 0.01 -0.01 -0.04 1.49 1.45 1ofuA1 ILE 116 HG13 0.00 0.07 0.04 -0.04 1.21 1.28 1ofuA1 ILE 116 HG23 0.00 -0.02 -0.29 -0.04 0.93 0.58 1ofuA1 ILE 116 HD13 0.00 -0.06 0.04 -0.04 0.88 0.82 1ofuA1 ILE 117 H 0.01 0.56 -0.11 -0.55 8.25 8.15 1ofuA1 ILE 117 HA 0.01 0.01 0.35 -0.75 4.18 3.80 1ofuA1 ILE 117 HB 0.01 0.07 0.08 -0.04 1.89 2.01 1ofuA1 ILE 117 HG12 0.01 -0.01 -0.07 -0.04 1.49 1.38 1ofuA1 ILE 117 HG13 0.01 0.10 -0.06 -0.04 1.21 1.23 1ofuA1 ILE 117 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 1ofuA1 ILE 117 HD13 0.02 -0.04 -0.19 -0.04 0.88 0.62 1ofuA1 ALA 118 H 0.01 0.59 -0.25 -0.55 8.40 8.19 1ofuA1 ALA 118 HA 0.00 -0.01 0.32 -0.75 4.34 3.90 1ofuA1 ALA 118 HB3 0.00 0.05 -0.05 -0.04 1.41 1.37 1ofuA1 GLU 119 H 0.00 0.46 -0.19 -0.55 8.60 8.32 1ofuA1 GLU 119 HA -0.00 0.06 0.39 -0.75 4.29 3.99 1ofuA1 GLU 119 HB2 0.00 0.10 0.18 -0.04 2.09 2.33 1ofuA1 GLU 119 HB3 0.00 -0.06 -0.02 -0.04 1.99 1.87 1ofuA1 GLU 119 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 1ofuA1 GLU 119 HG3 0.00 0.22 0.04 -0.04 2.34 2.56 1ofuA1 VAL 120 H 0.00 0.46 -0.24 -0.55 8.24 7.91 1ofuA1 VAL 120 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 1ofuA1 VAL 120 HB 0.00 0.14 0.08 -0.04 2.12 2.31 1ofuA1 VAL 120 HG13 0.00 -0.02 -0.20 -0.04 0.97 0.71 1ofuA1 VAL 120 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1ofuA1 ALA 121 H 0.00 0.52 -0.12 -0.55 8.40 8.25 1ofuA1 ALA 121 HA 0.00 0.01 0.31 -0.75 4.34 3.90 1ofuA1 ALA 121 HB3 -0.00 0.02 0.01 -0.04 1.41 1.40 1ofuA1 LYS 122 H -0.00 0.67 -0.15 -0.55 8.42 8.38 1ofuA1 LYS 122 HA -0.01 0.02 0.45 -0.75 4.32 4.02 1ofuA1 LYS 122 HB2 -0.01 0.25 0.19 -0.04 1.87 2.27 1ofuA1 LYS 122 HB3 -0.01 0.08 0.23 -0.04 1.79 2.06 1ofuA1 LYS 122 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.17 1ofuA1 LYS 122 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.35 1ofuA1 LYS 122 HD2 -0.01 0.03 0.08 -0.04 1.69 1.75 1ofuA1 LYS 122 HD3 -0.01 -0.05 0.05 -0.04 1.68 1.63 1ofuA1 LYS 122 HE2 -0.01 0.10 0.06 -0.04 2.99 3.10 1ofuA1 LYS 122 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1ofuA1 GLU 123 H -0.00 0.69 -0.03 -0.55 8.60 8.72 1ofuA1 GLU 123 HA -0.00 -0.03 0.41 -0.75 4.29 3.92 1ofuA1 GLU 123 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1ofuA1 GLU 123 HB3 -0.00 0.15 0.16 -0.04 1.99 2.26 1ofuA1 GLU 123 HG2 -0.00 0.00 -0.11 -0.04 2.34 2.19 1ofuA1 GLU 123 HG3 -0.00 -0.04 0.07 -0.04 2.34 2.33 1ofuA1 MET 124 H -0.00 0.39 -0.52 -0.55 8.47 7.79 1ofuA1 MET 124 HA 0.00 0.03 0.57 -0.75 4.52 4.37 1ofuA1 MET 124 HB2 0.00 0.11 0.06 -0.04 2.15 2.29 1ofuA1 MET 124 HB3 0.00 -0.08 0.09 -0.04 2.03 2.00 1ofuA1 MET 124 HG2 0.00 -0.09 -0.04 -0.04 2.63 2.46 1ofuA1 MET 124 HG3 0.00 0.16 -0.03 -0.04 2.56 2.65 1ofuA1 MET 124 HE3 0.00 0.02 -0.07 -0.04 2.10 2.02 1ofuA1 GLY 125 H -0.00 0.56 -0.42 -0.55 8.43 8.02 1ofuA1 GLY 125 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 1ofuA1 GLY 125 HA3 -0.00 -0.03 0.40 -0.51 4.01 3.86 1ofuA1 ILE 126 H -0.00 0.50 -0.09 -0.55 8.25 8.11 1ofuA1 ILE 126 HA 0.01 0.18 0.77 -0.75 4.18 4.39 1ofuA1 ILE 126 HB -0.00 -0.06 -0.08 -0.04 1.89 1.70 1ofuA1 ILE 126 HG12 0.01 0.22 -0.13 -0.04 1.49 1.55 1ofuA1 ILE 126 HG13 0.00 0.04 -0.33 -0.04 1.21 0.89 1ofuA1 ILE 126 HG23 0.00 0.03 -0.49 -0.04 0.93 0.43 1ofuA1 ILE 126 HD13 0.00 -0.07 -0.10 -0.04 0.88 0.67 1ofuA1 LEU 127 H 0.02 0.31 0.13 -0.55 8.37 8.28 1ofuA1 LEU 127 HA -0.04 -0.01 0.41 -0.75 4.35 3.96 1ofuA1 LEU 127 HB2 -0.04 0.03 0.16 -0.04 1.64 1.74 1ofuA1 LEU 127 HB3 0.05 0.10 0.27 -0.04 1.64 2.02 1ofuA1 LEU 127 HG -0.08 -0.05 -0.34 -0.04 1.64 1.12 1ofuA1 LEU 127 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 1ofuA1 LEU 127 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1ofuA1 THR 128 H -0.05 0.09 0.25 -0.55 8.28 8.02 1ofuA1 THR 128 HA -0.11 0.31 1.19 -0.75 4.39 5.03 1ofuA1 THR 128 HB -0.03 -0.08 0.22 -0.04 4.32 4.39 1ofuA1 THR 128 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.94 1ofuA1 VAL 129 H -0.21 0.71 0.34 -0.55 8.24 8.53 1ofuA1 VAL 129 HA -0.06 0.29 1.14 -0.75 4.13 4.74 1ofuA1 VAL 129 HB -0.50 -0.04 0.09 -0.04 2.12 1.63 1ofuA1 VAL 129 HG13 0.05 0.00 -0.19 -0.04 0.97 0.79 1ofuA1 VAL 129 HG23 -0.19 0.00 -0.21 -0.04 0.95 0.51 1ofuA1 ALA 130 H 0.00 0.63 0.40 -0.55 8.40 8.89 1ofuA1 ALA 130 HA 0.06 0.15 0.99 -0.75 4.34 4.79 1ofuA1 ALA 130 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1ofuA1 VAL 131 H 0.09 0.72 0.28 -0.55 8.24 8.78 1ofuA1 VAL 131 HA 0.06 0.26 0.90 -0.75 4.13 4.59 1ofuA1 VAL 131 HB 0.09 -0.09 0.13 -0.04 2.12 2.21 1ofuA1 VAL 131 HG13 0.05 -0.00 -0.08 -0.04 0.97 0.89 1ofuA1 VAL 131 HG23 0.22 0.02 -0.27 -0.04 0.95 0.87 1ofuA1 VAL 132 H 0.02 0.73 0.24 -0.55 8.24 8.69 1ofuA1 VAL 132 HA 0.02 0.16 1.21 -0.75 4.13 4.77 1ofuA1 VAL 132 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 1ofuA1 VAL 132 HG13 0.02 -0.04 -0.23 -0.04 0.97 0.68 1ofuA1 VAL 132 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1ofuA1 THR 133 H -0.00 0.27 0.42 -0.55 8.28 8.42 1ofuA1 THR 133 HA -0.05 0.34 1.16 -0.75 4.39 5.09 1ofuA1 THR 133 HB -0.11 0.06 0.16 -0.04 4.32 4.39 1ofuA1 THR 133 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 1ofuA1 ARG 134 H -0.11 0.37 0.32 -0.55 8.46 8.49 1ofuA1 ARG 134 HA -0.05 0.16 0.77 -0.75 4.34 4.46 1ofuA1 ARG 134 HB2 -0.09 -0.11 0.15 -0.04 1.90 1.81 1ofuA1 ARG 134 HB3 -0.08 0.08 0.04 -0.04 1.80 1.80 1ofuA1 ARG 134 HG2 -0.04 0.02 -0.00 -0.04 1.67 1.60 1ofuA1 ARG 134 HG3 -0.04 0.01 -0.12 -0.04 1.67 1.48 1ofuA1 ARG 134 HD2 -0.04 0.02 -0.02 -0.04 3.22 3.14 1ofuA1 ARG 134 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1ofuA1 PRO 135 HA -0.08 -0.03 0.37 -0.51 4.44 4.19 1ofuA1 PRO 135 HB2 -0.06 0.07 -0.11 -0.04 2.28 2.14 1ofuA1 PRO 135 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 1ofuA1 PRO 135 HG2 -0.02 0.02 -0.24 -0.04 2.03 1.75 1ofuA1 PRO 135 HG3 -0.01 0.28 0.19 -0.04 2.03 2.45 1ofuA1 PRO 135 HD2 -0.05 0.09 0.12 -0.04 3.68 3.80 1ofuA1 PRO 135 HD3 -0.04 0.16 0.23 -0.04 3.65 3.97 1ofuA1 PHE 136 H -0.07 0.07 0.15 -0.55 8.34 7.94 1ofuA1 PHE 136 HA -0.24 0.12 0.50 -0.75 4.62 4.24 1ofuA1 PHE 136 HB2 -1.58 -0.04 0.08 -0.04 3.15 1.57 1ofuA1 PHE 136 HB3 -0.93 -0.03 0.03 -0.04 3.06 2.10 1ofuA1 PHE 136 HD2 -0.20 -0.01 -0.02 -0.04 7.28 7.00 1ofuA1 PHE 136 HE2 -0.30 0.03 -0.05 -0.04 7.38 7.02 1ofuA1 PHE 136 HZ -0.18 0.17 -0.07 -0.04 7.32 7.20 1ofuA1 PRO 137 HA -0.02 0.11 0.37 -0.51 4.44 4.39 1ofuA1 PRO 137 HB2 0.05 0.07 0.01 -0.04 2.28 2.37 1ofuA1 PRO 137 HB3 0.01 0.08 0.12 -0.04 2.02 2.18 1ofuA1 PRO 137 HG2 0.13 -0.01 0.09 -0.04 2.03 2.19 1ofuA1 PRO 137 HG3 0.07 0.12 0.09 -0.04 2.03 2.28 1ofuA1 PRO 137 HD2 0.16 0.07 0.21 -0.04 3.68 4.07 1ofuA1 PRO 137 HD3 -0.00 0.15 0.21 -0.04 3.65 3.97 1ofuA1 PHE 138 H -0.06 0.09 -0.30 -0.55 8.34 7.52 1ofuA1 PHE 138 HA 0.03 0.13 0.38 -0.75 4.62 4.40 1ofuA1 PHE 138 HB2 -0.01 0.05 0.10 -0.04 3.15 3.25 1ofuA1 PHE 138 HB3 -0.01 0.02 0.06 -0.04 3.06 3.09 1ofuA1 PHE 138 HD2 -0.04 0.05 -0.27 -0.04 7.28 6.98 1ofuA1 PHE 138 HE2 -0.52 0.02 -0.05 -0.04 7.38 6.78 1ofuA1 PHE 138 HZ -0.84 0.00 -0.02 -0.04 7.32 6.43 1ofuA1 GLU 139 H -0.20 0.51 -0.55 -0.55 8.60 7.81 1ofuA1 GLU 139 HA 0.19 0.12 0.62 -0.75 4.29 4.46 1ofuA1 GLU 139 HB2 -0.05 0.16 0.05 -0.04 2.09 2.20 1ofuA1 GLU 139 HB3 0.05 -0.05 0.12 -0.04 1.99 2.07 1ofuA1 GLU 139 HG2 0.17 0.04 -0.01 -0.04 2.34 2.50 1ofuA1 GLU 139 HG3 -0.57 -0.08 -0.00 -0.04 2.34 1.64 1ofuA1 GLY 140 H 0.03 0.40 -0.23 -0.55 8.43 8.08 1ofuA1 GLY 140 HA2 0.04 0.07 0.35 -0.51 4.01 3.96 1ofuA1 GLY 140 HA3 0.04 0.15 0.78 -0.51 4.01 4.47 1ofuA1 ARG 141 H 0.02 0.20 0.18 -0.55 8.46 8.31 1ofuA1 ARG 141 HA 0.01 0.12 0.44 -0.75 4.34 4.15 1ofuA1 ARG 141 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 1ofuA1 ARG 141 HB3 0.01 0.01 0.11 -0.04 1.80 1.88 1ofuA1 ARG 141 HG2 0.00 -0.04 0.04 -0.04 1.67 1.63 1ofuA1 ARG 141 HG3 0.01 0.05 0.05 -0.04 1.67 1.73 1ofuA1 ARG 141 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.11 1ofuA1 ARG 141 HD3 0.01 0.05 -0.00 -0.04 3.22 3.23 1ofuA1 LYS 142 H 0.02 0.11 -0.03 -0.55 8.42 7.96 1ofuA1 LYS 142 HA 0.01 0.09 0.40 -0.75 4.32 4.07 1ofuA1 LYS 142 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 1ofuA1 LYS 142 HB3 0.02 0.01 0.13 -0.04 1.79 1.90 1ofuA1 LYS 142 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1ofuA1 LYS 142 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 1ofuA1 LYS 142 HD2 0.01 -0.04 0.12 -0.04 1.69 1.73 1ofuA1 LYS 142 HD3 0.01 0.02 0.05 -0.04 1.68 1.73 1ofuA1 LYS 142 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1ofuA1 LYS 142 HE3 0.01 -0.01 0.02 -0.04 2.99 2.96 1ofuA1 ARG 143 H 0.02 0.19 -0.23 -0.55 8.46 7.88 1ofuA1 ARG 143 HA 0.01 0.11 0.55 -0.75 4.34 4.26 1ofuA1 ARG 143 HB2 0.01 0.12 0.00 -0.04 1.90 1.99 1ofuA1 ARG 143 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1ofuA1 ARG 143 HG2 0.02 0.16 0.14 -0.04 1.67 1.95 1ofuA1 ARG 143 HG3 0.03 -0.05 0.09 -0.04 1.67 1.70 1ofuA1 ARG 143 HD2 0.05 -0.00 0.07 -0.04 3.22 3.29 1ofuA1 ARG 143 HD3 0.05 0.05 0.07 -0.04 3.22 3.35 1ofuA1 MET 144 H -0.00 0.37 -0.22 -0.55 8.47 8.07 1ofuA1 MET 144 HA -0.02 0.01 0.42 -0.75 4.52 4.18 1ofuA1 MET 144 HB2 -0.02 0.06 0.07 -0.04 2.15 2.23 1ofuA1 MET 144 HB3 -0.01 0.08 0.13 -0.04 2.03 2.19 1ofuA1 MET 144 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 1ofuA1 MET 144 HG3 -0.02 0.00 -0.07 -0.04 2.56 2.43 1ofuA1 MET 144 HE3 -0.03 -0.02 0.08 -0.04 2.10 2.09 1ofuA1 GLN 145 H -0.00 0.55 -0.20 -0.55 8.47 8.27 1ofuA1 GLN 145 HA -0.00 0.05 0.46 -0.75 4.36 4.11 1ofuA1 GLN 145 HB2 0.00 0.14 0.20 -0.04 2.15 2.45 1ofuA1 GLN 145 HB3 0.00 -0.04 0.02 -0.04 2.02 1.97 1ofuA1 GLN 145 HG2 0.00 -0.03 0.02 -0.04 2.40 2.36 1ofuA1 GLN 145 HG3 0.00 0.31 0.09 -0.04 2.39 2.75 1ofuA1 GLN 145 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1ofuA1 GLN 145 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1ofuA1 ILE 146 H 0.00 0.53 0.02 -0.55 8.25 8.25 1ofuA1 ILE 146 HA 0.00 0.03 0.48 -0.75 4.18 3.93 1ofuA1 ILE 146 HB 0.00 0.11 0.28 -0.04 1.89 2.23 1ofuA1 ILE 146 HG12 0.00 -0.07 0.09 -0.04 1.49 1.47 1ofuA1 ILE 146 HG13 0.00 0.19 0.16 -0.04 1.21 1.52 1ofuA1 ILE 146 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 1ofuA1 ILE 146 HD13 0.01 -0.01 0.02 -0.04 0.88 0.86 1ofuA1 ALA 147 H -0.00 0.73 -0.12 -0.55 8.40 8.46 1ofuA1 ALA 147 HA -0.00 -0.17 0.33 -0.75 4.34 3.74 1ofuA1 ALA 147 HB3 -0.02 0.06 -0.01 -0.04 1.41 1.40 1ofuA1 ASP 148 H -0.01 0.56 -0.16 -0.55 8.40 8.24 1ofuA1 ASP 148 HA -0.01 0.01 0.38 -0.75 4.63 4.26 1ofuA1 ASP 148 HB2 -0.01 0.11 0.20 -0.04 2.71 2.97 1ofuA1 ASP 148 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1ofuA1 GLU 149 H -0.00 0.48 -0.22 -0.55 8.60 8.32 1ofuA1 GLU 149 HA -0.00 0.05 0.48 -0.75 4.29 4.06 1ofuA1 GLU 149 HB2 -0.00 0.01 0.12 -0.04 2.09 2.18 1ofuA1 GLU 149 HB3 -0.00 0.08 0.22 -0.04 1.99 2.25 1ofuA1 GLU 149 HG2 0.00 -0.04 -0.02 -0.04 2.34 2.24 1ofuA1 GLU 149 HG3 0.00 -0.00 -0.26 -0.04 2.34 2.04 1ofuA1 GLY 150 H -0.00 0.63 0.02 -0.55 8.43 8.53 1ofuA1 GLY 150 HA2 0.00 0.06 0.44 -0.51 4.01 4.00 1ofuA1 GLY 150 HA3 0.00 -0.05 0.35 -0.51 4.01 3.81 1ofuA1 ILE 151 H -0.00 0.62 -0.23 -0.55 8.25 8.09 1ofuA1 ILE 151 HA -0.00 -0.02 0.41 -0.75 4.18 3.82 1ofuA1 ILE 151 HB -0.01 0.13 0.14 -0.04 1.89 2.11 1ofuA1 ILE 151 HG12 -0.00 -0.05 -0.05 -0.04 1.49 1.34 1ofuA1 ILE 151 HG13 -0.01 0.03 0.01 -0.04 1.21 1.21 1ofuA1 ILE 151 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.74 1ofuA1 ILE 151 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 1ofuA1 ARG 152 H -0.00 0.45 -0.18 -0.55 8.46 8.17 1ofuA1 ARG 152 HA -0.00 0.04 0.43 -0.75 4.34 4.05 1ofuA1 ARG 152 HB2 -0.00 0.04 0.16 -0.04 1.90 2.06 1ofuA1 ARG 152 HB3 -0.00 0.10 0.20 -0.04 1.80 2.06 1ofuA1 ARG 152 HG2 -0.00 -0.00 0.03 -0.04 1.67 1.66 1ofuA1 ARG 152 HG3 -0.00 -0.03 0.02 -0.04 1.67 1.62 1ofuA1 ARG 152 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.11 1ofuA1 ARG 152 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1ofuA1 ALA 153 H -0.00 0.49 -0.12 -0.55 8.40 8.22 1ofuA1 ALA 153 HA -0.00 0.05 0.43 -0.75 4.34 4.07 1ofuA1 ALA 153 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 1ofuA1 LEU 154 H 0.00 0.42 -0.31 -0.55 8.37 7.94 1ofuA1 LEU 154 HA 0.00 -0.00 0.43 -0.75 4.35 4.02 1ofuA1 LEU 154 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 1ofuA1 LEU 154 HB3 0.00 0.13 0.12 -0.04 1.64 1.85 1ofuA1 LEU 154 HG 0.00 0.02 -0.23 -0.04 1.64 1.40 1ofuA1 LEU 154 HD13 0.01 -0.03 -0.20 -0.04 0.93 0.67 1ofuA1 LEU 154 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.70 1ofuA1 ALA 155 H -0.00 0.56 -0.10 -0.55 8.40 8.31 1ofuA1 ALA 155 HA -0.00 -0.01 0.32 -0.75 4.34 3.88 1ofuA1 ALA 155 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1ofuA1 GLU 156 H -0.00 0.23 -0.78 -0.55 8.60 7.50 1ofuA1 GLU 156 HA -0.00 0.09 0.49 -0.75 4.29 4.11 1ofuA1 GLU 156 HB2 -0.00 0.13 0.04 -0.04 2.09 2.22 1ofuA1 GLU 156 HB3 -0.00 -0.07 0.10 -0.04 1.99 1.98 1ofuA1 GLU 156 HG2 -0.00 -0.05 -0.01 -0.04 2.34 2.24 1ofuA1 GLU 156 HG3 -0.00 0.23 0.06 -0.04 2.34 2.60 1ofuA1 SER 157 H -0.00 0.45 -0.23 -0.55 8.46 8.13 1ofuA1 SER 157 HA -0.01 0.23 0.85 -0.75 4.49 4.81 1ofuA1 SER 157 HB2 -0.00 -0.00 -0.10 -0.04 3.95 3.80 1ofuA1 SER 157 HB3 -0.00 0.01 -0.19 -0.04 3.93 3.70 1ofuA1 VAL 158 H -0.01 0.23 -0.02 -0.55 8.24 7.89 1ofuA1 VAL 158 HA -0.02 0.19 0.96 -0.75 4.13 4.51 1ofuA1 VAL 158 HB -0.02 0.06 -0.06 -0.04 2.12 2.06 1ofuA1 VAL 158 HG13 -0.00 -0.00 -0.17 -0.04 0.97 0.75 1ofuA1 VAL 158 HG23 -0.00 -0.00 -0.31 -0.04 0.95 0.60 1ofuA1 ASP 159 H -0.03 0.39 0.35 -0.55 8.40 8.56 1ofuA1 ASP 159 HA -0.02 0.02 0.66 -0.75 4.63 4.53 1ofuA1 ASP 159 HB2 -0.05 0.10 0.20 -0.04 2.71 2.92 1ofuA1 ASP 159 HB3 -0.04 0.13 0.07 -0.04 2.70 2.82 1ofuA1 SER 160 H -0.03 0.37 0.28 -0.55 8.46 8.53 1ofuA1 SER 160 HA -0.01 0.36 0.94 -0.75 4.49 5.03 1ofuA1 SER 160 HB2 -0.02 -0.11 0.07 -0.04 3.95 3.85 1ofuA1 SER 160 HB3 0.00 -0.05 -0.07 -0.04 3.93 3.77 1ofuA1 LEU 161 H 0.00 0.75 0.17 -0.55 8.37 8.74 1ofuA1 LEU 161 HA 0.01 0.10 0.99 -0.75 4.35 4.70 1ofuA1 LEU 161 HB2 0.00 0.02 -0.15 -0.04 1.64 1.47 1ofuA1 LEU 161 HB3 0.00 0.01 0.03 -0.04 1.64 1.64 1ofuA1 LEU 161 HG 0.00 -0.05 -0.11 -0.04 1.64 1.44 1ofuA1 LEU 161 HD13 0.01 0.02 -0.20 -0.04 0.93 0.71 1ofuA1 LEU 161 HD23 0.00 -0.01 -0.09 -0.04 0.89 0.75 1ofuA1 ILE 162 H 0.04 0.75 0.22 -0.55 8.25 8.70 1ofuA1 ILE 162 HA 0.02 0.17 0.54 -0.75 4.18 4.16 1ofuA1 ILE 162 HB 0.06 -0.03 0.21 -0.04 1.89 2.08 1ofuA1 ILE 162 HG12 0.04 0.00 -0.22 -0.04 1.49 1.27 1ofuA1 ILE 162 HG13 0.05 0.02 -0.14 -0.04 1.21 1.10 1ofuA1 ILE 162 HG23 0.03 -0.03 -0.26 -0.04 0.93 0.63 1ofuA1 ILE 162 HD13 0.10 -0.01 -0.17 -0.04 0.88 0.76 1ofuA1 THR 163 H 0.01 0.64 0.43 -0.55 8.28 8.81 1ofuA1 THR 163 HA -0.00 0.17 1.04 -0.75 4.39 4.84 1ofuA1 THR 163 HB -0.01 0.10 0.22 -0.04 4.32 4.59 1ofuA1 THR 163 HG23 -0.03 -0.04 -0.22 -0.04 1.22 0.89 1ofuA1 ILE 164 H -0.02 0.66 0.35 -0.55 8.25 8.69 1ofuA1 ILE 164 HA -0.03 0.30 1.01 -0.75 4.18 4.70 1ofuA1 ILE 164 HB -0.03 -0.03 0.08 -0.04 1.89 1.86 1ofuA1 ILE 164 HG12 -0.01 0.08 -0.11 -0.04 1.49 1.41 1ofuA1 ILE 164 HG13 -0.00 0.01 -0.44 -0.04 1.21 0.74 1ofuA1 ILE 164 HG23 -0.05 -0.03 -0.17 -0.04 0.93 0.63 1ofuA1 ILE 164 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.59 1ofuA1 PRO 165 HA -0.12 -0.01 0.72 -0.51 4.44 4.52 1ofuA1 PRO 165 HB2 -0.08 -0.11 0.13 -0.04 2.28 2.19 1ofuA1 PRO 165 HB3 -0.06 0.10 0.13 -0.04 2.02 2.14 1ofuA1 PRO 165 HG2 -0.05 -0.08 0.23 -0.04 2.03 2.09 1ofuA1 PRO 165 HG3 -0.04 0.15 0.13 -0.04 2.03 2.22 1ofuA1 PRO 165 HD2 -0.04 0.25 0.29 -0.04 3.68 4.14 1ofuA1 PRO 165 HD3 -0.04 0.20 -0.05 -0.04 3.65 3.72 1ofuA1 ASN 166 H -0.31 0.56 0.37 -0.55 8.53 8.60 1ofuA1 ASN 166 HA -0.42 0.05 0.34 -0.75 4.76 3.98 1ofuA1 ASN 166 HB2 -1.05 0.10 -0.08 -0.04 2.88 1.81 1ofuA1 ASN 166 HB3 -3.31 -0.08 0.02 -0.04 2.79 -0.63 1ofuA1 ASN 166 HD21 -0.08 -0.08 -0.08 -0.04 7.03 6.75 1ofuA1 ASN 166 HD22 -0.40 -0.17 -0.03 -0.04 7.74 7.10 1ofuA1 GLU 167 H -0.23 0.15 -0.39 -0.55 8.60 7.60 1ofuA1 GLU 167 HA 0.03 -0.01 0.44 -0.75 4.29 4.01 1ofuA1 GLU 167 HB2 -0.06 0.01 0.13 -0.04 2.09 2.13 1ofuA1 GLU 167 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 1ofuA1 GLU 167 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 1ofuA1 GLU 167 HG3 0.00 0.05 -0.17 -0.04 2.34 2.18 1ofuA1 LYS 168 H -0.08 0.47 -0.17 -0.55 8.42 8.09 1ofuA1 LYS 168 HA -0.00 0.04 0.42 -0.75 4.32 4.03 1ofuA1 LYS 168 HB2 -0.04 0.10 0.02 -0.04 1.87 1.91 1ofuA1 LYS 168 HB3 -0.01 -0.05 -0.11 -0.04 1.79 1.57 1ofuA1 LYS 168 HG2 -0.04 -0.11 0.13 -0.04 1.46 1.39 1ofuA1 LYS 168 HG3 -0.03 0.11 0.09 -0.04 1.46 1.58 1ofuA1 LYS 168 HD2 -0.01 0.13 0.08 -0.04 1.69 1.85 1ofuA1 LYS 168 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.50 1ofuA1 LYS 168 HE2 -0.02 -0.08 0.04 -0.04 2.99 2.89 1ofuA1 LYS 168 HE3 -0.01 0.08 0.09 -0.04 2.99 3.10 1ofuA1 LEU 169 H -0.05 0.30 -0.33 -0.55 8.37 7.74 1ofuA1 LEU 169 HA 0.02 0.05 0.41 -0.75 4.35 4.09 1ofuA1 LEU 169 HB2 0.13 0.16 0.13 -0.04 1.64 2.02 1ofuA1 LEU 169 HB3 0.10 -0.03 0.04 -0.04 1.64 1.70 1ofuA1 LEU 169 HG -0.09 0.02 -0.03 -0.04 1.64 1.50 1ofuA1 LEU 169 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 1ofuA1 LEU 169 HD23 -0.00 0.01 -0.10 -0.04 0.89 0.75 1ofuA1 LEU 170 H 0.12 0.39 -0.29 -0.55 8.37 8.04 1ofuA1 LEU 170 HA 0.08 0.00 0.45 -0.75 4.35 4.13 1ofuA1 LEU 170 HB2 0.13 0.28 0.22 -0.04 1.64 2.22 1ofuA1 LEU 170 HB3 0.07 0.01 -0.01 -0.04 1.64 1.68 1ofuA1 LEU 170 HG 0.07 0.01 0.03 -0.04 1.64 1.71 1ofuA1 LEU 170 HD13 0.18 0.00 -0.03 -0.04 0.93 1.04 1ofuA1 LEU 170 HD23 0.25 -0.02 0.05 -0.04 0.89 1.13 1ofuA1 THR 171 H 0.04 0.25 -0.18 -0.55 8.28 7.84 1ofuA1 THR 171 HA 0.02 0.02 0.42 -0.75 4.39 4.09 1ofuA1 THR 171 HB 0.01 0.12 0.21 -0.04 4.32 4.63 1ofuA1 THR 171 HG23 0.01 0.00 -0.03 -0.04 1.22 1.16 1ofuA1 ILE 172 H 0.02 0.39 -0.07 -0.55 8.25 8.04 1ofuA1 ILE 172 HA 0.01 0.04 0.37 -0.75 4.18 3.85 1ofuA1 ILE 172 HB 0.02 0.04 0.16 -0.04 1.89 2.07 1ofuA1 ILE 172 HG12 0.01 0.02 0.10 -0.04 1.49 1.57 1ofuA1 ILE 172 HG13 0.01 0.11 0.12 -0.04 1.21 1.41 1ofuA1 ILE 172 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.80 1ofuA1 ILE 172 HD13 0.01 -0.04 -0.01 -0.04 0.88 0.80 1ofuA1 LEU 173 H 0.03 0.56 -0.15 -0.55 8.37 8.26 1ofuA1 LEU 173 HA 0.01 0.02 0.35 -0.75 4.35 3.98 1ofuA1 LEU 173 HB2 0.02 0.02 0.07 -0.04 1.64 1.72 1ofuA1 LEU 173 HB3 0.00 -0.10 -0.30 -0.04 1.64 1.21 1ofuA1 LEU 173 HG 0.03 0.14 0.04 -0.04 1.64 1.82 1ofuA1 LEU 173 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.70 1ofuA1 LEU 173 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 1ofuA1 GLY 174 H 0.02 0.68 -0.10 -0.55 8.43 8.48 1ofuA1 GLY 174 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 1ofuA1 GLY 174 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 1ofuA1 LYS 175 H -0.00 0.17 0.24 -0.55 8.42 8.28 1ofuA1 LYS 175 HA -0.01 0.06 0.44 -0.75 4.32 4.06 1ofuA1 LYS 175 HB2 -0.00 -0.01 0.18 -0.04 1.87 2.00 1ofuA1 LYS 175 HB3 -0.00 0.03 0.08 -0.04 1.79 1.86 1ofuA1 LYS 175 HG2 -0.01 -0.01 0.11 -0.04 1.46 1.51 1ofuA1 LYS 175 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.46 1ofuA1 LYS 175 HD2 -0.01 0.03 0.09 -0.04 1.69 1.76 1ofuA1 LYS 175 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.63 1ofuA1 LYS 175 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1ofuA1 LYS 175 HE3 -0.01 0.03 -0.23 -0.04 2.99 2.75 1ofuA1 ASP 176 H -0.00 0.39 -0.23 -0.55 8.40 8.01 1ofuA1 ASP 176 HA -0.01 0.07 0.47 -0.75 4.63 4.41 1ofuA1 ASP 176 HB2 -0.00 0.23 0.07 -0.04 2.71 2.96 1ofuA1 ASP 176 HB3 -0.00 -0.09 0.13 -0.04 2.70 2.69 1ofuA1 ALA 177 H -0.02 0.36 -0.81 -0.55 8.40 7.38 1ofuA1 ALA 177 HA -0.04 -0.03 0.46 -0.75 4.34 3.98 1ofuA1 ALA 177 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1ofuA1 SER 178 H -0.09 0.28 0.25 -0.55 8.46 8.36 1ofuA1 SER 178 HA -0.10 0.17 0.47 -0.75 4.49 4.28 1ofuA1 SER 178 HB2 -0.06 -0.04 0.15 -0.04 3.95 3.96 1ofuA1 SER 178 HB3 -0.05 0.30 -0.17 -0.04 3.93 3.97 1ofuA1 LEU 179 H -0.12 0.24 0.15 -0.55 8.37 8.09 1ofuA1 LEU 179 HA -0.29 0.09 0.44 -0.75 4.35 3.84 1ofuA1 LEU 179 HB2 -0.17 0.06 0.16 -0.04 1.64 1.65 1ofuA1 LEU 179 HB3 -0.06 -0.01 0.15 -0.04 1.64 1.69 1ofuA1 LEU 179 HG -0.05 0.06 0.02 -0.04 1.64 1.63 1ofuA1 LEU 179 HD13 0.18 -0.00 -0.21 -0.04 0.93 0.86 1ofuA1 LEU 179 HD23 -0.21 -0.00 0.05 -0.04 0.89 0.68 1ofuA1 LEU 180 H -0.02 0.14 -0.03 -0.55 8.37 7.91 1ofuA1 LEU 180 HA 0.10 0.09 0.42 -0.75 4.35 4.20 1ofuA1 LEU 180 HB2 0.00 -0.02 0.11 -0.04 1.64 1.68 1ofuA1 LEU 180 HB3 0.02 0.09 -0.09 -0.04 1.64 1.62 1ofuA1 LEU 180 HG 0.02 0.07 0.01 -0.04 1.64 1.70 1ofuA1 LEU 180 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1ofuA1 LEU 180 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.87 1ofuA1 ALA 181 H -0.03 0.06 -0.28 -0.55 8.40 7.60 1ofuA1 ALA 181 HA 0.01 0.10 0.41 -0.75 4.34 4.11 1ofuA1 ALA 181 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1ofuA1 ALA 182 H -0.12 0.50 -0.19 -0.55 8.40 8.04 1ofuA1 ALA 182 HA -0.02 0.09 0.42 -0.75 4.34 4.07 1ofuA1 ALA 182 HB3 -0.59 0.03 0.11 -0.04 1.41 0.92 1ofuA1 PHE 183 H -0.04 0.42 -0.06 -0.55 8.34 8.11 1ofuA1 PHE 183 HA 0.19 0.04 0.59 -0.75 4.62 4.68 1ofuA1 PHE 183 HB2 0.04 0.13 0.11 -0.04 3.15 3.38 1ofuA1 PHE 183 HB3 0.06 -0.03 0.03 -0.04 3.06 3.09 1ofuA1 PHE 183 HD2 0.13 0.04 0.03 -0.04 7.28 7.44 1ofuA1 PHE 183 HE2 0.21 -0.02 -0.00 -0.04 7.38 7.53 1ofuA1 PHE 183 HZ 0.27 -0.02 -0.00 -0.04 7.32 7.53 1ofuA1 ALA 184 H 0.10 0.39 -0.27 -0.55 8.40 8.07 1ofuA1 ALA 184 HA 0.01 0.03 0.43 -0.75 4.34 4.06 1ofuA1 ALA 184 HB3 0.03 0.05 0.09 -0.04 1.41 1.54 1ofuA1 LYS 185 H 0.05 0.46 -0.30 -0.55 8.42 8.07 1ofuA1 LYS 185 HA -0.00 0.05 0.39 -0.75 4.32 4.01 1ofuA1 LYS 185 HB2 0.04 0.23 0.18 -0.04 1.87 2.27 1ofuA1 LYS 185 HB3 0.07 0.02 0.05 -0.04 1.79 1.88 1ofuA1 LYS 185 HG2 0.02 0.02 0.00 -0.04 1.46 1.46 1ofuA1 LYS 185 HG3 0.03 0.03 -0.00 -0.04 1.46 1.48 1ofuA1 LYS 185 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.52 1ofuA1 LYS 185 HD3 0.01 -0.08 0.07 -0.04 1.68 1.63 1ofuA1 LYS 185 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1ofuA1 LYS 185 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1ofuA1 ALA 186 H 0.11 0.34 -0.21 -0.55 8.40 8.10 1ofuA1 ALA 186 HA 0.02 0.02 0.35 -0.75 4.34 3.98 1ofuA1 ALA 186 HB3 0.15 0.03 0.11 -0.04 1.41 1.65 1ofuA1 ASP 187 H 0.00 0.55 -0.23 -0.55 8.40 8.17 1ofuA1 ASP 187 HA -0.05 -0.05 0.34 -0.75 4.63 4.11 1ofuA1 ASP 187 HB2 -0.32 0.18 0.13 -0.04 2.71 2.66 1ofuA1 ASP 187 HB3 -0.38 0.01 -0.02 -0.04 2.70 2.26 1ofuA1 ASP 188 H -0.22 0.53 -0.19 -0.55 8.40 7.98 1ofuA1 ASP 188 HA -0.09 0.01 0.34 -0.75 4.63 4.14 1ofuA1 ASP 188 HB2 -0.11 0.03 0.08 -0.04 2.71 2.67 1ofuA1 ASP 188 HB3 -0.05 0.09 0.12 -0.04 2.70 2.82 1ofuA1 VAL 189 H -0.03 0.64 -0.16 -0.55 8.24 8.14 1ofuA1 VAL 189 HA 0.01 0.04 0.42 -0.75 4.13 3.84 1ofuA1 VAL 189 HB -0.01 0.06 0.10 -0.04 2.12 2.23 1ofuA1 VAL 189 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.75 1ofuA1 VAL 189 HG23 0.00 0.05 -0.01 -0.04 0.95 0.95 1ofuA1 LEU 190 H -0.01 0.60 -0.15 -0.55 8.37 8.27 1ofuA1 LEU 190 HA 0.01 0.01 0.30 -0.75 4.35 3.91 1ofuA1 LEU 190 HB2 0.00 0.15 0.11 -0.04 1.64 1.86 1ofuA1 LEU 190 HB3 0.02 -0.05 -0.07 -0.04 1.64 1.50 1ofuA1 LEU 190 HG 0.01 0.06 -0.02 -0.04 1.64 1.65 1ofuA1 LEU 190 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 1ofuA1 LEU 190 HD23 0.02 -0.00 -0.19 -0.04 0.89 0.68 1ofuA1 ALA 191 H 0.02 0.50 -0.30 -0.55 8.40 8.07 1ofuA1 ALA 191 HA 0.02 -0.00 0.36 -0.75 4.34 3.97 1ofuA1 ALA 191 HB3 0.13 0.04 -0.00 -0.04 1.41 1.53 1ofuA1 GLY 192 H 0.02 0.49 -0.27 -0.55 8.43 8.11 1ofuA1 GLY 192 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 1ofuA1 GLY 192 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 1ofuA1 ALA 193 H 0.00 0.44 -0.33 -0.55 8.40 7.97 1ofuA1 ALA 193 HA 0.02 0.04 0.33 -0.75 4.34 3.97 1ofuA1 ALA 193 HB3 0.03 0.04 -0.00 -0.04 1.41 1.43 1ofuA1 VAL 194 H -0.08 0.49 -0.12 -0.55 8.24 7.98 1ofuA1 VAL 194 HA -0.62 0.02 0.28 -0.75 4.13 3.05 1ofuA1 VAL 194 HB -0.16 0.07 0.05 -0.04 2.12 2.04 1ofuA1 VAL 194 HG13 -0.64 -0.00 -0.21 -0.04 0.97 0.08 1ofuA1 VAL 194 HG23 -0.26 0.02 -0.05 -0.04 0.95 0.62 1ofuA1 ARG 195 H -0.07 0.68 -0.22 -0.55 8.46 8.29 1ofuA1 ARG 195 HA -0.06 0.02 0.35 -0.75 4.34 3.89 1ofuA1 ARG 195 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 1ofuA1 ARG 195 HB3 -0.03 0.01 0.06 -0.04 1.80 1.80 1ofuA1 ARG 195 HG2 -0.03 -0.07 -0.20 -0.04 1.67 1.33 1ofuA1 ARG 195 HG3 -0.02 0.03 0.09 -0.04 1.67 1.73 1ofuA1 ARG 195 HD2 -0.05 -0.06 -0.09 -0.04 3.22 2.97 1ofuA1 ARG 195 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 1ofuA1 GLY 196 H -0.02 0.68 -0.23 -0.55 8.43 8.32 1ofuA1 GLY 196 HA2 0.01 -0.04 0.25 -0.51 4.01 3.72 1ofuA1 GLY 196 HA3 0.02 0.07 0.23 -0.51 4.01 3.82 1ofuA1 ILE 197 H 0.04 0.42 -0.35 -0.55 8.25 7.81 1ofuA1 ILE 197 HA 0.11 0.07 0.48 -0.75 4.18 4.08 1ofuA1 ILE 197 HB 0.34 0.05 0.03 -0.04 1.89 2.27 1ofuA1 ILE 197 HG12 0.13 -0.02 -0.14 -0.04 1.49 1.42 1ofuA1 ILE 197 HG13 0.12 0.02 -0.10 -0.04 1.21 1.21 1ofuA1 ILE 197 HG23 0.25 -0.01 -0.23 -0.04 0.93 0.90 1ofuA1 ILE 197 HD13 0.25 -0.01 -0.16 -0.04 0.88 0.92 1ofuA1 SER 198 H 0.02 0.67 -0.00 -0.55 8.46 8.60 1ofuA1 SER 198 HA 0.12 -0.01 0.28 -0.75 4.49 4.13 1ofuA1 SER 198 HB2 -0.08 0.08 0.04 -0.04 3.95 3.95 1ofuA1 SER 198 HB3 -0.03 0.03 -0.11 -0.04 3.93 3.79 1ofuA1 ASP 199 H 0.01 0.64 -0.31 -0.55 8.40 8.19 1ofuA1 ASP 199 HA -0.00 -0.00 0.33 -0.75 4.63 4.20 1ofuA1 ASP 199 HB2 0.01 0.21 -0.02 -0.04 2.71 2.87 1ofuA1 ASP 199 HB3 0.01 -0.06 -0.18 -0.04 2.70 2.43 1ofuA1 ILE 200 H 0.05 0.37 -0.40 -0.55 8.25 7.72 1ofuA1 ILE 200 HA 0.04 -0.03 0.22 -0.75 4.18 3.65 1ofuA1 ILE 200 HB 0.08 0.18 0.04 -0.04 1.89 2.15 1ofuA1 ILE 200 HG12 0.05 0.35 0.07 -0.04 1.49 1.92 1ofuA1 ILE 200 HG13 0.06 -0.04 -0.05 -0.04 1.21 1.14 1ofuA1 ILE 200 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.73 1ofuA1 ILE 200 HD13 0.05 -0.07 -0.16 -0.04 0.88 0.66 1ofuA1 ILE 201 H 0.06 0.29 -0.42 -0.55 8.25 7.63 1ofuA1 ILE 201 HA 0.06 0.00 0.49 -0.75 4.18 3.98 1ofuA1 ILE 201 HB 0.01 0.15 0.08 -0.04 1.89 2.09 1ofuA1 ILE 201 HG12 0.25 -0.12 -0.08 -0.04 1.49 1.50 1ofuA1 ILE 201 HG13 0.14 0.05 -0.11 -0.04 1.21 1.24 1ofuA1 ILE 201 HG23 -0.22 -0.03 -0.13 -0.04 0.93 0.51 1ofuA1 ILE 201 HD13 0.16 -0.02 -0.15 -0.04 0.88 0.82 1ofuA1 LYS 202 H -0.00 0.57 0.06 -0.55 8.42 8.49 1ofuA1 LYS 202 HA -0.04 0.18 0.86 -0.75 4.32 4.57 1ofuA1 LYS 202 HB2 -0.02 -0.04 -0.03 -0.04 1.87 1.74 1ofuA1 LYS 202 HB3 -0.03 -0.08 0.03 -0.04 1.79 1.66 1ofuA1 LYS 202 HG2 -0.04 0.05 0.01 -0.04 1.46 1.44 1ofuA1 LYS 202 HG3 -0.05 0.00 -0.01 -0.04 1.46 1.36 1ofuA1 LYS 202 HD2 -0.08 -0.00 -0.12 -0.04 1.69 1.45 1ofuA1 LYS 202 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.48 1ofuA1 LYS 202 HE2 -0.07 0.18 0.17 -0.04 2.99 3.23 1ofuA1 LYS 202 HE3 -0.05 -0.11 0.07 -0.04 2.99 2.86 1ofuA1 ARG 203 H 0.00 0.64 0.01 -0.55 8.46 8.56 1ofuA1 ARG 203 HA -0.00 0.21 0.91 -0.75 4.34 4.70 1ofuA1 ARG 203 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1ofuA1 ARG 203 HB3 -0.00 -0.06 0.15 -0.04 1.80 1.85 1ofuA1 ARG 203 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.52 1ofuA1 ARG 203 HG3 -0.01 -0.06 -0.49 -0.04 1.67 1.07 1ofuA1 ARG 203 HD2 -0.01 -0.06 -0.12 -0.04 3.22 2.99 1ofuA1 ARG 203 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.08 1ofuA1 PRO 204 HA 0.02 0.04 0.60 -0.51 4.44 4.59 1ofuA1 PRO 204 HB2 0.02 0.05 0.17 -0.04 2.28 2.47 1ofuA1 PRO 204 HB3 0.03 0.24 0.24 -0.04 2.02 2.49 1ofuA1 PRO 204 HG2 0.01 -0.05 0.06 -0.04 2.03 2.00 1ofuA1 PRO 204 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1ofuA1 PRO 204 HD2 0.00 0.14 -0.32 -0.04 3.68 3.46 1ofuA1 PRO 204 HD3 0.01 0.16 -0.49 -0.04 3.65 3.29 1ofuA1 GLY 205 H 0.01 0.75 0.53 -0.55 8.43 9.17 1ofuA1 GLY 205 HA2 -0.01 0.17 0.78 -0.51 4.01 4.44 1ofuA1 GLY 205 HA3 -0.01 -0.13 0.32 -0.51 4.01 3.68 1ofuA1 MET 206 H -0.01 0.09 0.20 -0.55 8.47 8.21 1ofuA1 MET 206 HA -0.05 0.21 0.87 -0.75 4.52 4.81 1ofuA1 MET 206 HB2 -0.04 -0.03 0.16 -0.04 2.15 2.21 1ofuA1 MET 206 HB3 -0.08 -0.10 0.18 -0.04 2.03 1.99 1ofuA1 MET 206 HG2 -0.15 0.07 -0.03 -0.04 2.63 2.47 1ofuA1 MET 206 HG3 -0.10 -0.05 -0.18 -0.04 2.56 2.20 1ofuA1 MET 206 HE3 -0.48 -0.00 0.01 -0.04 2.10 1.58 1ofuA1 ILE 207 H -0.03 0.12 0.14 -0.55 8.25 7.93 1ofuA1 ILE 207 HA 0.00 0.34 0.88 -0.75 4.18 4.65 1ofuA1 ILE 207 HB 0.00 0.02 0.15 -0.04 1.89 2.03 1ofuA1 ILE 207 HG12 -0.02 -0.07 0.06 -0.04 1.49 1.42 1ofuA1 ILE 207 HG13 -0.01 0.03 -0.23 -0.04 1.21 0.96 1ofuA1 ILE 207 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.81 1ofuA1 ILE 207 HD13 -0.01 0.00 -0.00 -0.04 0.88 0.83 1ofuA1 ASN 208 H 0.00 0.02 -0.10 -0.55 8.53 7.91 1ofuA1 ASN 208 HA 0.02 0.19 0.66 -0.75 4.76 4.88 1ofuA1 ASN 208 HB2 0.04 0.05 0.12 -0.04 2.88 3.04 1ofuA1 ASN 208 HB3 0.01 -0.05 0.07 -0.04 2.79 2.79 1ofuA1 ASN 208 HD21 0.18 0.26 0.06 -0.04 7.03 7.49 1ofuA1 ASN 208 HD22 0.11 -0.02 0.01 -0.04 7.74 7.80 1ofuA1 VAL 209 H 0.03 0.15 -0.21 -0.55 8.24 7.66 1ofuA1 VAL 209 HA 0.04 0.17 0.98 -0.75 4.13 4.56 1ofuA1 VAL 209 HB 0.05 0.01 0.07 -0.04 2.12 2.20 1ofuA1 VAL 209 HG13 0.06 0.01 -0.24 -0.04 0.97 0.75 1ofuA1 VAL 209 HG23 0.06 -0.02 -0.34 -0.04 0.95 0.61 1ofuA1 ASP 210 H 0.04 0.09 0.10 -0.55 8.40 8.08 1ofuA1 ASP 210 HA 0.07 0.38 0.91 -0.75 4.63 5.23 1ofuA1 ASP 210 HB2 0.07 -0.01 0.16 -0.04 2.71 2.89 1ofuA1 ASP 210 HB3 0.04 0.13 -0.02 -0.04 2.70 2.81 1ofuA1 PHE 211 H 0.20 0.27 0.18 -0.55 8.34 8.44 1ofuA1 PHE 211 HA 0.01 0.10 0.32 -0.75 4.62 4.30 1ofuA1 PHE 211 HB2 0.00 0.13 0.18 -0.04 3.15 3.42 1ofuA1 PHE 211 HB3 0.00 -0.03 0.12 -0.04 3.06 3.11 1ofuA1 PHE 211 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.25 1ofuA1 PHE 211 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.31 1ofuA1 PHE 211 HZ -0.03 0.21 -0.09 -0.04 7.32 7.37 1ofuA1 ALA 212 H 0.05 0.10 -0.22 -0.55 8.40 7.78 1ofuA1 ALA 212 HA -0.25 0.10 0.41 -0.75 4.34 3.85 1ofuA1 ALA 212 HB3 -0.04 0.02 0.04 -0.04 1.41 1.39 1ofuA1 ASP 213 H 0.00 0.20 -0.25 -0.55 8.40 7.80 1ofuA1 ASP 213 HA -0.02 0.09 0.43 -0.75 4.63 4.38 1ofuA1 ASP 213 HB2 0.03 0.11 0.11 -0.04 2.71 2.92 1ofuA1 ASP 213 HB3 0.02 0.04 0.02 -0.04 2.70 2.73 1ofuA1 VAL 214 H 0.01 0.36 -0.24 -0.55 8.24 7.83 1ofuA1 VAL 214 HA 0.02 0.06 0.40 -0.75 4.13 3.85 1ofuA1 VAL 214 HB 0.15 0.13 0.07 -0.04 2.12 2.43 1ofuA1 VAL 214 HG13 0.10 -0.01 -0.19 -0.04 0.97 0.83 1ofuA1 VAL 214 HG23 0.11 0.02 -0.18 -0.04 0.95 0.86 1ofuA1 LYS 215 H -0.24 0.57 -0.07 -0.55 8.42 8.13 1ofuA1 LYS 215 HA -0.18 -0.02 0.38 -0.75 4.32 3.74 1ofuA1 LYS 215 HB2 -0.66 0.04 0.11 -0.04 1.87 1.32 1ofuA1 LYS 215 HB3 -0.27 0.13 0.14 -0.04 1.79 1.75 1ofuA1 LYS 215 HG2 -0.16 0.01 -0.07 -0.04 1.46 1.20 1ofuA1 LYS 215 HG3 -0.23 -0.05 0.06 -0.04 1.46 1.21 1ofuA1 LYS 215 HD2 -0.21 -0.01 0.00 -0.04 1.69 1.43 1ofuA1 LYS 215 HD3 -0.16 0.02 0.01 -0.04 1.68 1.51 1ofuA1 LYS 215 HE2 -0.50 0.03 0.03 -0.04 2.99 2.51 1ofuA1 LYS 215 HE3 -0.83 -0.03 -0.04 -0.04 2.99 2.05 1ofuA1 THR 216 H -0.09 0.39 -0.37 -0.55 8.28 7.67 1ofuA1 THR 216 HA -0.05 0.03 0.37 -0.75 4.39 3.98 1ofuA1 THR 216 HB -0.03 0.15 0.13 -0.04 4.32 4.52 1ofuA1 THR 216 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1ofuA1 VAL 217 H -0.02 0.30 -0.29 -0.55 8.24 7.68 1ofuA1 VAL 217 HA -0.01 0.18 0.62 -0.75 4.13 4.16 1ofuA1 VAL 217 HB 0.01 -0.11 -0.03 -0.04 2.12 1.95 1ofuA1 VAL 217 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1ofuA1 VAL 217 HG23 0.01 0.01 -0.03 -0.04 0.95 0.91 1ofuA1 MET 218 H -0.04 0.23 -0.36 -0.55 8.47 7.76 1ofuA1 MET 218 HA -0.01 0.09 0.67 -0.75 4.52 4.51 1ofuA1 MET 218 HB2 -0.03 0.29 0.02 -0.04 2.15 2.39 1ofuA1 MET 218 HB3 -0.05 -0.08 -0.16 -0.04 2.03 1.70 1ofuA1 MET 218 HG2 -0.03 -0.05 -0.16 -0.04 2.63 2.35 1ofuA1 MET 218 HG3 -0.03 -0.08 -0.10 -0.04 2.56 2.31 1ofuA1 MET 218 HE3 0.03 -0.02 -0.16 -0.04 2.10 1.91 1ofuA1 SER 219 H -0.06 0.79 0.11 -0.55 8.46 8.76 1ofuA1 SER 219 HA -0.05 -0.16 0.41 -0.75 4.49 3.94 1ofuA1 SER 219 HB2 -0.08 -0.06 0.13 -0.04 3.95 3.91 1ofuA1 SER 219 HB3 -0.05 0.09 0.08 -0.04 3.93 4.01 1ofuA1 GLU 220 H -0.03 -0.01 0.24 -0.55 8.60 8.26 1ofuA1 GLU 220 HA -0.02 0.02 0.43 -0.75 4.29 3.97 1ofuA1 GLU 220 HB2 -0.02 0.11 0.16 -0.04 2.09 2.31 1ofuA1 GLU 220 HB3 -0.01 -0.03 0.14 -0.04 1.99 2.05 1ofuA1 GLU 220 HG2 -0.03 -0.09 -0.41 -0.04 2.34 1.77 1ofuA1 GLU 220 HG3 -0.02 -0.01 -0.07 -0.04 2.34 2.20 1ofuA1 MET 221 H -0.02 0.42 0.02 -0.55 8.47 8.35 1ofuA1 MET 221 HA -0.01 0.20 0.93 -0.75 4.52 4.90 1ofuA1 MET 221 HB2 -0.01 0.18 -0.26 -0.04 2.15 2.02 1ofuA1 MET 221 HB3 -0.00 -0.17 -0.02 -0.04 2.03 1.79 1ofuA1 MET 221 HG2 0.00 -0.11 -0.22 -0.04 2.63 2.26 1ofuA1 MET 221 HG3 0.00 -0.10 -0.02 -0.04 2.56 2.40 1ofuA1 MET 221 HE3 -0.00 0.03 -0.04 -0.04 2.10 2.04 1ofuA1 GLY 222 H -0.01 0.67 0.37 -0.55 8.43 8.92 1ofuA1 GLY 222 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 1ofuA1 GLY 222 HA3 -0.00 0.14 0.90 -0.51 4.01 4.54 1ofuA1 MET 223 H -0.00 0.17 0.25 -0.55 8.47 8.35 1ofuA1 MET 223 HA 0.00 0.12 0.61 -0.75 4.52 4.49 1ofuA1 MET 223 HB2 -0.00 0.03 0.22 -0.04 2.15 2.36 1ofuA1 MET 223 HB3 0.00 0.01 0.00 -0.04 2.03 2.00 1ofuA1 MET 223 HG2 -0.00 -0.03 0.06 -0.04 2.63 2.61 1ofuA1 MET 223 HG3 -0.00 0.05 0.14 -0.04 2.56 2.71 1ofuA1 MET 223 HE3 -0.00 0.01 0.05 -0.04 2.10 2.12 1ofuA1 ALA 224 H 0.01 0.57 0.43 -0.55 8.40 8.86 1ofuA1 ALA 224 HA 0.01 0.28 0.85 -0.75 4.34 4.72 1ofuA1 ALA 224 HB3 0.02 -0.03 -0.16 -0.04 1.41 1.20 1ofuA1 MET 225 H 0.01 0.62 0.38 -0.55 8.47 8.94 1ofuA1 MET 225 HA 0.01 0.05 0.72 -0.75 4.52 4.55 1ofuA1 MET 225 HB2 0.01 -0.04 0.02 -0.04 2.15 2.09 1ofuA1 MET 225 HB3 0.00 0.21 0.19 -0.04 2.03 2.39 1ofuA1 MET 225 HG2 0.00 0.12 0.37 -0.04 2.63 3.08 1ofuA1 MET 225 HG3 0.00 -0.10 -0.26 -0.04 2.56 2.16 1ofuA1 MET 225 HE3 -0.00 -0.04 -0.12 -0.04 2.10 1.90 1ofuA1 MET 226 H 0.01 0.21 0.21 -0.55 8.47 8.35 1ofuA1 MET 226 HA 0.01 0.36 1.16 -0.75 4.52 5.30 1ofuA1 MET 226 HB2 0.02 0.09 0.06 -0.04 2.15 2.28 1ofuA1 MET 226 HB3 0.03 -0.07 -0.11 -0.04 2.03 1.83 1ofuA1 MET 226 HG2 0.02 -0.06 -0.10 -0.04 2.63 2.45 1ofuA1 MET 226 HG3 0.01 -0.02 -0.18 -0.04 2.56 2.32 1ofuA1 MET 226 HE3 0.04 0.01 -0.14 -0.04 2.10 1.97 1ofuA1 GLY 227 H 0.00 0.61 0.39 -0.55 8.43 8.88 1ofuA1 GLY 227 HA2 -0.00 -0.03 0.75 -0.51 4.01 4.22 1ofuA1 GLY 227 HA3 -0.01 0.30 0.37 -0.51 4.01 4.16 1ofuA1 THR 228 H 0.00 0.19 0.28 -0.55 8.28 8.20 1ofuA1 THR 228 HA 0.02 0.35 1.20 -0.75 4.39 5.20 1ofuA1 THR 228 HB 0.05 0.01 0.07 -0.04 4.32 4.41 1ofuA1 THR 228 HG23 0.02 -0.02 -0.19 -0.04 1.22 1.00 1ofuA1 GLY 229 H 0.03 0.53 0.41 -0.55 8.43 8.86 1ofuA1 GLY 229 HA2 0.00 0.07 0.60 -0.51 4.01 4.18 1ofuA1 GLY 229 HA3 -0.02 0.13 0.30 -0.51 4.01 3.92 1ofuA1 CYS 230 H -0.04 0.33 0.27 -0.55 8.50 8.51 1ofuA1 CYS 230 HA -0.17 0.36 0.98 -0.75 4.58 4.99 1ofuA1 CYS 230 HB2 -0.62 -0.02 0.04 -0.04 2.97 2.33 1ofuA1 CYS 230 HB3 -0.24 0.01 -0.10 -0.04 2.97 2.59 1ofuA1 ALA 231 H -0.16 0.52 0.42 -0.55 8.40 8.63 1ofuA1 ALA 231 HA -0.06 0.11 0.62 -0.75 4.34 4.25 1ofuA1 ALA 231 HB3 -0.04 0.06 -0.05 -0.04 1.41 1.34 1ofuA1 SER 232 H -0.03 0.24 0.23 -0.55 8.46 8.35 1ofuA1 SER 232 HA -0.03 0.44 0.93 -0.75 4.49 5.08 1ofuA1 SER 232 HB2 -0.03 -0.01 -0.14 -0.04 3.95 3.73 1ofuA1 SER 232 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 1ofuA1 GLY 233 H -0.01 0.21 0.20 -0.55 8.43 8.28 1ofuA1 GLY 233 HA2 -0.00 0.07 0.38 -0.51 4.01 3.94 1ofuA1 GLY 233 HA3 -0.01 0.17 0.70 -0.51 4.01 4.37 1ofuA1 PRO 234 HA 0.00 0.08 0.43 -0.51 4.44 4.44 1ofuA1 PRO 234 HB2 -0.00 0.03 0.05 -0.04 2.28 2.32 1ofuA1 PRO 234 HB3 0.00 0.06 0.10 -0.04 2.02 2.13 1ofuA1 PRO 234 HG2 -0.00 0.08 0.10 -0.04 2.03 2.17 1ofuA1 PRO 234 HG3 0.00 0.05 0.11 -0.04 2.03 2.16 1ofuA1 PRO 234 HD2 -0.00 0.15 0.22 -0.04 3.68 4.01 1ofuA1 PRO 234 HD3 -0.00 0.11 0.25 -0.04 3.65 3.97 1ofuA1 ASN 235 H -0.01 0.18 -0.25 -0.55 8.53 7.91 1ofuA1 ASN 235 HA -0.00 0.23 0.94 -0.75 4.76 5.17 1ofuA1 ASN 235 HB2 -0.01 0.05 0.03 -0.04 2.88 2.91 1ofuA1 ASN 235 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 1ofuA1 ASN 235 HD21 0.00 0.04 -0.07 -0.04 7.03 6.96 1ofuA1 ASN 235 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.67 1ofuA1 ARG 236 H -0.01 0.50 -0.43 -0.55 8.46 7.97 1ofuA1 ARG 236 HA -0.02 0.02 0.15 -0.75 4.34 3.73 1ofuA1 ARG 236 HB2 -0.03 0.10 -0.31 -0.04 1.90 1.62 1ofuA1 ARG 236 HB3 -0.02 0.02 -0.41 -0.04 1.80 1.35 1ofuA1 ARG 236 HG2 -0.00 0.02 -0.05 -0.04 1.67 1.59 1ofuA1 ARG 236 HG3 -0.01 -0.05 -0.22 -0.04 1.67 1.34 1ofuA1 ARG 236 HD2 -0.01 0.08 -0.17 -0.04 3.22 3.08 1ofuA1 ARG 236 HD3 -0.01 0.01 0.01 -0.04 3.22 3.19 1ofuA1 ALA 237 H -0.01 0.12 -0.31 -0.55 8.40 7.66 1ofuA1 ALA 237 HA -0.01 0.11 0.31 -0.75 4.34 3.99 1ofuA1 ALA 237 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 1ofuA1 ARG 238 H -0.01 0.13 -0.20 -0.55 8.46 7.82 1ofuA1 ARG 238 HA -0.02 0.12 0.42 -0.75 4.34 4.10 1ofuA1 ARG 238 HB2 -0.01 -0.02 0.05 -0.04 1.90 1.88 1ofuA1 ARG 238 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 1ofuA1 ARG 238 HG2 -0.01 -0.00 -0.18 -0.04 1.67 1.44 1ofuA1 ARG 238 HG3 -0.00 0.03 0.01 -0.04 1.67 1.66 1ofuA1 ARG 238 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 1ofuA1 ARG 238 HD3 0.01 -0.00 -0.05 -0.04 3.22 3.13 1ofuA1 GLU 239 H -0.02 0.52 -0.11 -0.55 8.60 8.45 1ofuA1 GLU 239 HA -0.02 0.05 0.37 -0.75 4.29 3.93 1ofuA1 GLU 239 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.99 1ofuA1 GLU 239 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 1ofuA1 GLU 239 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.25 1ofuA1 GLU 239 HG3 -0.01 0.29 -0.00 -0.04 2.34 2.57 1ofuA1 ALA 240 H -0.03 0.62 -0.26 -0.55 8.40 8.18 1ofuA1 ALA 240 HA -0.04 0.01 0.20 -0.75 4.34 3.76 1ofuA1 ALA 240 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.23 1ofuA1 THR 241 H -0.04 0.40 -0.28 -0.55 8.28 7.81 1ofuA1 THR 241 HA -0.06 0.05 0.35 -0.75 4.39 3.97 1ofuA1 THR 241 HB -0.06 0.03 0.11 -0.04 4.32 4.36 1ofuA1 THR 241 HG23 -0.10 0.00 -0.13 -0.04 1.22 0.95 1ofuA1 GLU 242 H -0.06 0.70 -0.06 -0.55 8.60 8.64 1ofuA1 GLU 242 HA -0.15 0.04 0.37 -0.75 4.29 3.80 1ofuA1 GLU 242 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 1ofuA1 GLU 242 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 1ofuA1 GLU 242 HG2 -0.05 -0.00 0.00 -0.04 2.34 2.25 1ofuA1 GLU 242 HG3 -0.05 0.07 0.06 -0.04 2.34 2.39 1ofuA1 ALA 243 H -0.05 0.43 -0.46 -0.55 8.40 7.78 1ofuA1 ALA 243 HA -0.03 0.00 0.37 -0.75 4.34 3.93 1ofuA1 ALA 243 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 1ofuA1 ALA 244 H -0.05 0.41 -0.38 -0.55 8.40 7.83 1ofuA1 ALA 244 HA -0.02 0.08 0.05 -0.75 4.34 3.69 1ofuA1 ALA 244 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.29 1ofuA1 ILE 245 H -0.11 0.47 -0.18 -0.55 8.25 7.88 1ofuA1 ILE 245 HA -0.11 0.03 0.34 -0.75 4.18 3.69 1ofuA1 ILE 245 HB -0.24 0.06 0.11 -0.04 1.89 1.78 1ofuA1 ILE 245 HG12 -0.28 -0.03 -0.05 -0.04 1.49 1.09 1ofuA1 ILE 245 HG13 -0.22 0.17 -0.01 -0.04 1.21 1.11 1ofuA1 ILE 245 HG23 -0.36 -0.01 -0.11 -0.04 0.93 0.41 1ofuA1 ILE 245 HD13 -0.81 -0.03 -0.14 -0.04 0.88 -0.14 1ofuA1 ARG 246 H -0.06 0.51 -0.22 -0.55 8.46 8.13 1ofuA1 ARG 246 HA -0.01 0.16 0.62 -0.75 4.34 4.35 1ofuA1 ARG 246 HB2 -0.00 -0.09 0.11 -0.04 1.90 1.88 1ofuA1 ARG 246 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 1ofuA1 ARG 246 HG2 -0.03 0.16 0.07 -0.04 1.67 1.83 1ofuA1 ARG 246 HG3 -0.01 -0.05 -0.14 -0.04 1.67 1.43 1ofuA1 ARG 246 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.01 1ofuA1 ARG 246 HD3 -0.00 -0.06 -0.03 -0.04 3.22 3.09 1ofuA1 ASN 247 H -0.03 0.31 -0.67 -0.55 8.53 7.60 1ofuA1 ASN 247 HA -0.01 0.05 0.47 -0.75 4.76 4.52 1ofuA1 ASN 247 HB2 -0.01 0.26 0.31 -0.04 2.88 3.39 1ofuA1 ASN 247 HB3 -0.01 0.05 0.23 -0.04 2.79 3.02 1ofuA1 ASN 247 HD21 0.01 -0.07 0.11 -0.04 7.03 7.04 1ofuA1 ASN 247 HD22 0.00 0.46 0.28 -0.04 7.74 8.44 1ofuA1 PRO 248 HA -0.00 0.11 0.51 -0.51 4.44 4.55 1ofuA1 PRO 248 HB2 -0.00 -0.05 0.11 -0.04 2.28 2.30 1ofuA1 PRO 248 HB3 0.00 0.05 0.18 -0.04 2.02 2.21 1ofuA1 PRO 248 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1ofuA1 PRO 248 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1ofuA1 PRO 248 HD2 -0.00 0.08 0.31 -0.04 3.68 4.03 1ofuA1 PRO 248 HD3 0.00 0.23 0.23 -0.04 3.65 4.08 1ofuA1 LEU 249 H -0.00 0.11 -0.39 -0.55 8.37 7.54 1ofuA1 LEU 249 HA -0.01 -0.01 0.54 -0.75 4.35 4.12 1ofuA1 LEU 249 HB2 -0.00 0.03 0.17 -0.04 1.64 1.80 1ofuA1 LEU 249 HB3 -0.01 0.12 0.22 -0.04 1.64 1.93 1ofuA1 LEU 249 HG -0.01 -0.08 -0.04 -0.04 1.64 1.47 1ofuA1 LEU 249 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1ofuA1 LEU 249 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1ofuA1 LEU 250 H -0.00 0.59 -0.38 -0.55 8.37 8.03 1ofuA1 LEU 250 HA 0.00 0.11 0.76 -0.75 4.35 4.47 1ofuA1 LEU 250 HB2 -0.01 0.14 -0.01 -0.04 1.64 1.72 1ofuA1 LEU 250 HB3 -0.00 0.04 0.11 -0.04 1.64 1.75 1ofuA1 LEU 250 HG -0.00 -0.03 -0.83 -0.04 1.64 0.73 1ofuA1 LEU 250 HD13 -0.02 0.05 -0.09 -0.04 0.93 0.83 1ofuA1 LEU 250 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 1ofuA1 GLU 251 H -0.00 0.24 -0.24 -0.55 8.60 8.06 1ofuA1 GLU 251 HA 0.01 0.15 0.39 -0.75 4.29 4.09 1ofuA1 GLU 251 HB2 0.00 -0.05 0.19 -0.04 2.09 2.18 1ofuA1 GLU 251 HB3 0.01 -0.04 0.00 -0.04 1.99 1.91 1ofuA1 GLU 251 HG2 0.01 0.09 0.01 -0.04 2.34 2.40 1ofuA1 GLU 251 HG3 0.00 -0.11 0.26 -0.04 2.34 2.45 1ofuA1 ASP 252 H 0.00 0.10 -0.11 -0.55 8.40 7.85 1ofuA1 ASP 252 HA 0.01 0.13 0.46 -0.75 4.63 4.47 1ofuA1 ASP 252 HB2 -0.00 0.02 0.06 -0.04 2.71 2.75 1ofuA1 ASP 252 HB3 0.00 -0.01 0.15 -0.04 2.70 2.80 1ofuA1 VAL 253 H 0.01 0.54 -0.78 -0.55 8.24 7.46 1ofuA1 VAL 253 HA 0.01 0.15 1.00 -0.75 4.13 4.53 1ofuA1 VAL 253 HB 0.02 -0.01 -0.16 -0.04 2.12 1.92 1ofuA1 VAL 253 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 1ofuA1 VAL 253 HG23 0.02 0.08 -0.06 -0.04 0.95 0.94 1ofuA1 ASN 254 H 0.02 0.16 0.03 -0.55 8.53 8.19 1ofuA1 ASN 254 HA 0.04 0.17 0.70 -0.75 4.76 4.91 1ofuA1 ASN 254 HB2 0.02 0.05 0.07 -0.04 2.88 2.97 1ofuA1 ASN 254 HB3 0.02 -0.01 0.21 -0.04 2.79 2.96 1ofuA1 ASN 254 HD21 0.00 0.05 -0.07 -0.04 7.03 6.97 1ofuA1 ASN 254 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1ofuA1 LEU 255 H 0.08 0.36 0.06 -0.55 8.37 8.31 1ofuA1 LEU 255 HA 0.05 0.05 0.28 -0.75 4.35 3.98 1ofuA1 LEU 255 HB2 0.18 -0.02 0.11 -0.04 1.64 1.87 1ofuA1 LEU 255 HB3 0.14 0.10 -0.15 -0.04 1.64 1.68 1ofuA1 LEU 255 HG 0.04 -0.02 -0.04 -0.04 1.64 1.58 1ofuA1 LEU 255 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 1ofuA1 LEU 255 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ofuA1 GLN 256 H 0.06 -0.00 -0.26 -0.55 8.47 7.72 1ofuA1 GLN 256 HA 0.04 0.14 0.48 -0.75 4.36 4.27 1ofuA1 GLN 256 HB2 0.01 0.10 0.07 -0.04 2.15 2.28 1ofuA1 GLN 256 HB3 0.01 -0.10 -0.02 -0.04 2.02 1.87 1ofuA1 GLN 256 HG2 0.01 -0.06 -0.02 -0.04 2.40 2.28 1ofuA1 GLN 256 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 1ofuA1 GLN 256 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1ofuA1 GLN 256 HE22 -0.00 0.10 -0.16 -0.04 7.69 7.58 1ofuA1 GLY 257 H 0.03 0.57 -0.47 -0.55 8.43 8.01 1ofuA1 GLY 257 HA2 0.01 0.12 0.69 -0.51 4.01 4.32 1ofuA1 GLY 257 HA3 0.01 -0.17 0.34 -0.51 4.01 3.68 1ofuA1 ALA 258 H 0.03 0.36 -0.29 -0.55 8.40 7.95 1ofuA1 ALA 258 HA 0.02 0.22 0.72 -0.75 4.34 4.54 1ofuA1 ALA 258 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1ofuA1 ARG 259 H 0.01 0.50 0.32 -0.55 8.46 8.75 1ofuA1 ARG 259 HA 0.03 0.04 0.52 -0.75 4.34 4.17 1ofuA1 ARG 259 HB2 0.01 0.01 0.18 -0.04 1.90 2.05 1ofuA1 ARG 259 HB3 0.01 -0.06 0.10 -0.04 1.80 1.81 1ofuA1 ARG 259 HG2 0.01 -0.08 0.05 -0.04 1.67 1.61 1ofuA1 ARG 259 HG3 0.01 0.27 0.17 -0.04 1.67 2.08 1ofuA1 ARG 259 HD2 0.00 -0.08 0.06 -0.04 3.22 3.17 1ofuA1 ARG 259 HD3 0.00 0.05 0.13 -0.04 3.22 3.36 1ofuA1 GLY 260 H 0.02 0.52 0.07 -0.55 8.43 8.49 1ofuA1 GLY 260 HA2 0.02 0.27 1.05 -0.51 4.01 4.84 1ofuA1 GLY 260 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1ofuA1 ILE 261 H 0.02 0.60 0.28 -0.55 8.25 8.60 1ofuA1 ILE 261 HA 0.02 0.24 0.96 -0.75 4.18 4.64 1ofuA1 ILE 261 HB 0.02 -0.07 0.10 -0.04 1.89 1.90 1ofuA1 ILE 261 HG12 0.03 0.00 -0.74 -0.04 1.49 0.74 1ofuA1 ILE 261 HG13 0.03 -0.04 -0.17 -0.04 1.21 0.99 1ofuA1 ILE 261 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.67 1ofuA1 ILE 261 HD13 0.03 0.03 0.03 -0.04 0.88 0.93 1ofuA1 LEU 262 H 0.02 0.70 0.31 -0.55 8.37 8.85 1ofuA1 LEU 262 HA 0.03 0.22 1.03 -0.75 4.35 4.87 1ofuA1 LEU 262 HB2 0.03 0.01 -0.02 -0.04 1.64 1.63 1ofuA1 LEU 262 HB3 0.04 -0.04 0.13 -0.04 1.64 1.73 1ofuA1 LEU 262 HG 0.05 -0.01 -0.30 -0.04 1.64 1.34 1ofuA1 LEU 262 HD13 0.05 0.03 -0.02 -0.04 0.93 0.95 1ofuA1 LEU 262 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1ofuA1 VAL 263 H 0.03 0.71 0.44 -0.55 8.24 8.87 1ofuA1 VAL 263 HA 0.02 0.37 1.24 -0.75 4.13 5.01 1ofuA1 VAL 263 HB 0.01 -0.10 0.13 -0.04 2.12 2.11 1ofuA1 VAL 263 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 1ofuA1 VAL 263 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 1ofuA1 ASN 264 H 0.03 0.76 0.38 -0.55 8.53 9.15 1ofuA1 ASN 264 HA 0.05 0.27 1.04 -0.75 4.76 5.36 1ofuA1 ASN 264 HB2 0.04 0.15 -0.02 -0.04 2.88 3.01 1ofuA1 ASN 264 HB3 0.04 -0.13 0.19 -0.04 2.79 2.85 1ofuA1 ASN 264 HD21 0.02 -0.10 -0.14 -0.04 7.03 6.77 1ofuA1 ASN 264 HD22 0.03 0.77 0.14 -0.04 7.74 8.65 1ofuA1 ILE 265 H 0.07 0.66 0.32 -0.55 8.25 8.75 1ofuA1 ILE 265 HA 0.06 0.31 1.11 -0.75 4.18 4.91 1ofuA1 ILE 265 HB 0.12 -0.06 0.19 -0.04 1.89 2.09 1ofuA1 ILE 265 HG12 0.02 0.02 -0.07 -0.04 1.49 1.42 1ofuA1 ILE 265 HG13 0.04 0.03 -0.21 -0.04 1.21 1.04 1ofuA1 ILE 265 HG23 0.08 -0.02 -0.19 -0.04 0.93 0.77 1ofuA1 ILE 265 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.76 1ofuA1 THR 266 H 0.10 0.62 0.27 -0.55 8.28 8.72 1ofuA1 THR 266 HA 0.05 0.41 1.16 -0.75 4.39 5.26 1ofuA1 THR 266 HB 0.06 -0.08 0.09 -0.04 4.32 4.35 1ofuA1 THR 266 HG23 -0.01 -0.01 -0.15 -0.04 1.22 1.02 1ofuA1 ALA 267 H 0.05 0.64 0.41 -0.55 8.40 8.95 1ofuA1 ALA 267 HA 0.09 0.13 0.62 -0.75 4.34 4.42 1ofuA1 ALA 267 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.39 1ofuA1 GLY 268 H 0.04 0.11 0.05 -0.55 8.43 8.08 1ofuA1 GLY 268 HA2 0.02 0.32 0.72 -0.51 4.01 4.57 1ofuA1 GLY 268 HA3 0.02 0.51 0.34 -0.51 4.01 4.37 1ofuA1 PRO 269 HA 0.01 0.09 0.38 -0.51 4.44 4.40 1ofuA1 PRO 269 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1ofuA1 PRO 269 HB3 0.00 0.03 0.14 -0.04 2.02 2.15 1ofuA1 PRO 269 HG2 0.01 0.14 0.14 -0.04 2.03 2.27 1ofuA1 PRO 269 HG3 0.01 -0.01 0.06 -0.04 2.03 2.04 1ofuA1 PRO 269 HD2 0.01 0.18 0.20 -0.04 3.68 4.03 1ofuA1 PRO 269 HD3 0.01 0.22 0.19 -0.04 3.65 4.04 1ofuA1 ASP 270 H 0.02 0.04 -0.72 -0.55 8.40 7.20 1ofuA1 ASP 270 HA 0.01 0.19 0.64 -0.75 4.63 4.72 1ofuA1 ASP 270 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1ofuA1 ASP 270 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 1ofuA1 LEU 271 H 0.02 0.40 -0.33 -0.55 8.37 7.91 1ofuA1 LEU 271 HA 0.03 -0.06 0.40 -0.75 4.35 3.97 1ofuA1 LEU 271 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 1ofuA1 LEU 271 HB3 0.03 0.04 -0.02 -0.04 1.64 1.65 1ofuA1 LEU 271 HG 0.06 0.05 -0.37 -0.04 1.64 1.34 1ofuA1 LEU 271 HD13 0.07 -0.03 -0.11 -0.04 0.93 0.82 1ofuA1 LEU 271 HD23 0.08 0.00 -0.16 -0.04 0.89 0.76 1ofuA1 SER 272 H 0.03 0.04 0.20 -0.55 8.46 8.18 1ofuA1 SER 272 HA 0.02 0.29 0.77 -0.75 4.49 4.82 1ofuA1 SER 272 HB2 0.02 -0.02 0.14 -0.04 3.95 4.06 1ofuA1 SER 272 HB3 0.02 0.19 0.09 -0.04 3.93 4.19 1ofuA1 LEU 273 H 0.03 0.23 0.16 -0.55 8.37 8.24 1ofuA1 LEU 273 HA 0.06 0.13 0.38 -0.75 4.35 4.17 1ofuA1 LEU 273 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 1ofuA1 LEU 273 HB3 0.03 -0.04 0.12 -0.04 1.64 1.72 1ofuA1 LEU 273 HG 0.02 0.05 0.01 -0.04 1.64 1.68 1ofuA1 LEU 273 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 1ofuA1 LEU 273 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1ofuA1 GLY 274 H 0.04 0.10 -0.12 -0.55 8.43 7.90 1ofuA1 GLY 274 HA2 0.05 0.12 0.37 -0.51 4.01 4.04 1ofuA1 GLY 274 HA3 0.03 0.09 0.25 -0.51 4.01 3.87 1ofuA1 GLU 275 H 0.05 0.11 -0.32 -0.55 8.60 7.89 1ofuA1 GLU 275 HA 0.02 0.03 0.39 -0.75 4.29 3.98 1ofuA1 GLU 275 HB2 0.06 0.15 0.10 -0.04 2.09 2.36 1ofuA1 GLU 275 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 1ofuA1 GLU 275 HG2 0.02 -0.01 0.02 -0.04 2.34 2.32 1ofuA1 GLU 275 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1ofuA1 TYR 276 H 0.17 0.38 -0.28 -0.55 8.29 8.01 1ofuA1 TYR 276 HA 0.01 0.04 0.34 -0.75 4.56 4.20 1ofuA1 TYR 276 HB2 0.01 0.01 0.02 -0.04 3.06 3.05 1ofuA1 TYR 276 HB3 0.01 0.16 0.14 -0.04 2.98 3.25 1ofuA1 TYR 276 HD2 0.01 0.00 -0.11 -0.04 7.15 7.01 1ofuA1 TYR 276 HE2 0.01 0.04 -0.10 -0.04 6.85 6.76 1ofuA1 SER 277 H 0.11 0.47 -0.11 -0.55 8.46 8.38 1ofuA1 SER 277 HA -0.11 0.06 0.43 -0.75 4.49 4.12 1ofuA1 SER 277 HB2 0.02 -0.01 0.05 -0.04 3.95 3.98 1ofuA1 SER 277 HB3 0.10 0.02 0.08 -0.04 3.93 4.09 1ofuA1 ASP 278 H -0.01 0.44 -0.33 -0.55 8.40 7.95 1ofuA1 ASP 278 HA -0.02 0.03 0.39 -0.75 4.63 4.28 1ofuA1 ASP 278 HB2 -0.01 0.11 0.14 -0.04 2.71 2.91 1ofuA1 ASP 278 HB3 -0.01 -0.07 -0.12 -0.04 2.70 2.46 1ofuA1 VAL 279 H -0.09 0.47 -0.18 -0.55 8.24 7.89 1ofuA1 VAL 279 HA -0.06 0.03 0.36 -0.75 4.13 3.70 1ofuA1 VAL 279 HB -0.17 0.11 0.07 -0.04 2.12 2.09 1ofuA1 VAL 279 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1ofuA1 VAL 279 HG23 -0.04 0.07 -0.00 -0.04 0.95 0.93 1ofuA1 GLY 280 H -0.25 0.43 -0.19 -0.55 8.43 7.88 1ofuA1 GLY 280 HA2 -0.13 0.03 0.32 -0.51 4.01 3.72 1ofuA1 GLY 280 HA3 -0.19 0.06 0.27 -0.51 4.01 3.64 1ofuA1 ASN 281 H -0.06 0.58 -0.20 -0.55 8.53 8.30 1ofuA1 ASN 281 HA -0.00 0.03 0.39 -0.75 4.76 4.42 1ofuA1 ASN 281 HB2 -0.01 0.07 0.14 -0.04 2.88 3.03 1ofuA1 ASN 281 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.70 1ofuA1 ASN 281 HD21 0.00 -0.08 -0.06 -0.04 7.03 6.86 1ofuA1 ASN 281 HD22 -0.00 -0.06 -0.07 -0.04 7.74 7.57 1ofuA1 ILE 282 H -0.01 0.50 -0.19 -0.55 8.25 8.00 1ofuA1 ILE 282 HA 0.09 0.00 0.34 -0.75 4.18 3.86 1ofuA1 ILE 282 HB -0.03 0.11 0.12 -0.04 1.89 2.04 1ofuA1 ILE 282 HG12 0.04 -0.04 0.01 -0.04 1.49 1.45 1ofuA1 ILE 282 HG13 0.01 0.10 0.07 -0.04 1.21 1.34 1ofuA1 ILE 282 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.59 1ofuA1 ILE 282 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.73 1ofuA1 ILE 283 H -0.01 0.50 -0.26 -0.55 8.25 7.93 1ofuA1 ILE 283 HA 0.01 0.02 0.38 -0.75 4.18 3.84 1ofuA1 ILE 283 HB -0.02 0.10 0.08 -0.04 1.89 2.02 1ofuA1 ILE 283 HG12 -0.05 0.22 0.00 -0.04 1.49 1.62 1ofuA1 ILE 283 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.94 1ofuA1 ILE 283 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.68 1ofuA1 ILE 283 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1ofuA1 GLU 284 H 0.02 0.57 -0.09 -0.55 8.60 8.56 1ofuA1 GLU 284 HA 0.04 0.04 0.33 -0.75 4.29 3.94 1ofuA1 GLU 284 HB2 0.02 0.08 0.08 -0.04 2.09 2.23 1ofuA1 GLU 284 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1ofuA1 GLU 284 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1ofuA1 GLU 284 HG3 -0.01 0.33 0.07 -0.04 2.34 2.69 1ofuA1 GLN 285 H 0.11 0.31 -0.52 -0.55 8.47 7.82 1ofuA1 GLN 285 HA 0.01 0.03 0.46 -0.75 4.36 4.10 1ofuA1 GLN 285 HB2 0.06 -0.04 0.06 -0.04 2.15 2.19 1ofuA1 GLN 285 HB3 0.23 0.17 0.07 -0.04 2.02 2.46 1ofuA1 GLN 285 HG2 -0.26 0.02 -0.12 -0.04 2.40 1.99 1ofuA1 GLN 285 HG3 -0.07 -0.05 0.06 -0.04 2.39 2.29 1ofuA1 GLN 285 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 1ofuA1 GLN 285 HE22 -0.12 -0.00 -0.02 -0.04 7.69 7.50 1ofuA1 PHE 286 H 0.31 0.35 -0.29 -0.55 8.34 8.16 1ofuA1 PHE 286 HA -0.00 0.10 0.83 -0.75 4.62 4.80 1ofuA1 PHE 286 HB2 -0.00 0.09 0.07 -0.04 3.15 3.26 1ofuA1 PHE 286 HB3 -0.00 -0.12 -0.02 -0.04 3.06 2.88 1ofuA1 PHE 286 HD2 -0.00 0.10 -0.02 -0.04 7.28 7.32 1ofuA1 PHE 286 HE2 -0.00 -0.04 -0.04 -0.04 7.38 7.26 1ofuA1 PHE 286 HZ -0.00 -0.06 -0.04 -0.04 7.32 7.17 1ofuA1 ALA 287 H 0.12 0.38 -0.03 -0.55 8.40 8.32 1ofuA1 ALA 287 HA 0.07 0.09 0.41 -0.75 4.34 4.16 1ofuA1 ALA 287 HB3 0.05 -0.01 -0.05 -0.04 1.41 1.35 1ofuA1 SER 288 H 0.05 0.22 0.16 -0.55 8.46 8.34 1ofuA1 SER 288 HA 0.04 0.06 0.58 -0.75 4.49 4.42 1ofuA1 SER 288 HB2 0.05 -0.02 0.19 -0.04 3.95 4.13 1ofuA1 SER 288 HB3 0.04 0.28 0.21 -0.04 3.93 4.43 1ofuA1 GLU 289 H 0.05 0.12 0.17 -0.55 8.60 8.40 1ofuA1 GLU 289 HA -0.01 0.16 0.43 -0.75 4.29 4.11 1ofuA1 GLU 289 HB2 -0.07 -0.00 0.12 -0.04 2.09 2.09 1ofuA1 GLU 289 HB3 -0.01 0.02 0.13 -0.04 1.99 2.10 1ofuA1 GLU 289 HG2 0.12 -0.05 0.08 -0.04 2.34 2.45 1ofuA1 GLU 289 HG3 -0.23 0.04 -0.21 -0.04 2.34 1.90 1ofuA1 HIS 290 H 0.16 0.02 -0.33 -0.55 8.41 7.72 1ofuA1 HIS 290 HA 0.00 0.15 0.68 -0.75 4.63 4.71 1ofuA1 HIS 290 HB2 0.00 0.00 0.02 -0.04 3.26 3.25 1ofuA1 HIS 290 HB3 -0.00 0.04 0.15 -0.04 3.20 3.34 1ofuA1 HIS 290 HD2 -0.00 0.02 0.02 -0.04 6.97 6.96 1ofuA1 HIS 290 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.64 1ofuA1 ALA 291 H 0.04 0.34 -0.52 -0.55 8.40 7.71 1ofuA1 ALA 291 HA 0.04 0.27 0.94 -0.75 4.34 4.84 1ofuA1 ALA 291 HB3 0.04 0.04 -0.09 -0.04 1.41 1.35 1ofuA1 THR 292 H 0.02 0.80 0.37 -0.55 8.28 8.92 1ofuA1 THR 292 HA 0.01 0.04 0.68 -0.75 4.39 4.36 1ofuA1 THR 292 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 1ofuA1 THR 292 HG23 0.00 -0.03 -0.14 -0.04 1.22 1.02 1ofuA1 VAL 293 H 0.01 0.21 0.16 -0.55 8.24 8.06 1ofuA1 VAL 293 HA 0.02 0.28 1.01 -0.75 4.13 4.68 1ofuA1 VAL 293 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1ofuA1 VAL 293 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1ofuA1 VAL 293 HG23 0.02 0.04 -0.29 -0.04 0.95 0.68 1ofuA1 LYS 294 H 0.02 0.78 0.34 -0.55 8.42 9.00 1ofuA1 LYS 294 HA 0.03 0.11 0.85 -0.75 4.32 4.56 1ofuA1 LYS 294 HB2 0.02 0.07 0.02 -0.04 1.87 1.94 1ofuA1 LYS 294 HB3 0.04 -0.08 -0.06 -0.04 1.79 1.65 1ofuA1 LYS 294 HG2 0.02 0.02 -0.17 -0.04 1.46 1.30 1ofuA1 LYS 294 HG3 0.03 -0.05 -0.02 -0.04 1.46 1.38 1ofuA1 LYS 294 HD2 0.02 0.34 -0.05 -0.04 1.69 1.96 1ofuA1 LYS 294 HD3 0.01 -0.02 -0.35 -0.04 1.68 1.29 1ofuA1 LYS 294 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ofuA1 LYS 294 HE3 0.02 -0.05 0.04 -0.04 2.99 2.95 1ofuA1 VAL 295 H 0.05 0.20 0.04 -0.55 8.24 7.99 1ofuA1 VAL 295 HA 0.04 0.22 1.07 -0.75 4.13 4.70 1ofuA1 VAL 295 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1ofuA1 VAL 295 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1ofuA1 VAL 295 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 1ofuA1 GLY 296 H 0.06 0.61 0.26 -0.55 8.43 8.81 1ofuA1 GLY 296 HA2 0.09 0.03 0.77 -0.51 4.01 4.38 1ofuA1 GLY 296 HA3 0.07 0.07 0.33 -0.51 4.01 3.97 1ofuA1 THR 297 H 0.07 0.12 0.27 -0.55 8.28 8.18 1ofuA1 THR 297 HA 0.09 0.26 1.12 -0.75 4.39 5.10 1ofuA1 THR 297 HB 0.01 -0.12 0.11 -0.04 4.32 4.28 1ofuA1 THR 297 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1ofuA1 VAL 298 H 0.05 0.89 0.39 -0.55 8.24 9.03 1ofuA1 VAL 298 HA 0.02 0.21 1.01 -0.75 4.13 4.62 1ofuA1 VAL 298 HB 0.02 -0.07 0.06 -0.04 2.12 2.10 1ofuA1 VAL 298 HG13 0.01 0.04 -0.20 -0.04 0.97 0.78 1ofuA1 VAL 298 HG23 0.02 0.02 -0.43 -0.04 0.95 0.53 1ofuA1 ILE 299 H 0.01 0.28 0.12 -0.55 8.25 8.11 1ofuA1 ILE 299 HA 0.02 0.32 1.01 -0.75 4.18 4.78 1ofuA1 ILE 299 HB 0.00 0.03 0.13 -0.04 1.89 2.01 1ofuA1 ILE 299 HG12 0.00 -0.09 -0.16 -0.04 1.49 1.20 1ofuA1 ILE 299 HG13 -0.00 0.03 -0.07 -0.04 1.21 1.13 1ofuA1 ILE 299 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.54 1ofuA1 ILE 299 HD13 0.02 0.02 -0.22 -0.04 0.88 0.65 1ofuA1 ASP 300 H 0.02 0.66 0.22 -0.55 8.40 8.75 1ofuA1 ASP 300 HA 0.00 0.15 0.74 -0.75 4.63 4.77 1ofuA1 ASP 300 HB2 0.00 0.08 -0.01 -0.04 2.71 2.74 1ofuA1 ASP 300 HB3 0.02 -0.07 0.07 -0.04 2.70 2.68 1ofuA1 ALA 301 H 0.00 0.31 0.11 -0.55 8.40 8.28 1ofuA1 ALA 301 HA 0.01 0.05 0.34 -0.75 4.34 3.98 1ofuA1 ALA 301 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 1ofuA1 ASP 302 H 0.01 0.01 -0.46 -0.55 8.40 7.42 1ofuA1 ASP 302 HA 0.01 0.23 0.88 -0.75 4.63 4.99 1ofuA1 ASP 302 HB2 0.00 -0.01 -0.01 -0.04 2.71 2.65 1ofuA1 ASP 302 HB3 0.01 0.00 0.13 -0.04 2.70 2.79 1ofuA1 MET 303 H 0.02 0.67 -0.06 -0.55 8.47 8.55 1ofuA1 MET 303 HA 0.03 0.12 0.72 -0.75 4.52 4.63 1ofuA1 MET 303 HB2 0.03 -0.03 0.00 -0.04 2.15 2.11 1ofuA1 MET 303 HB3 0.03 0.04 -0.04 -0.04 2.03 2.02 1ofuA1 MET 303 HG2 0.06 -0.04 -0.13 -0.04 2.63 2.47 1ofuA1 MET 303 HG3 0.07 0.01 0.03 -0.04 2.56 2.63 1ofuA1 MET 303 HE3 -0.01 0.01 -0.10 -0.04 2.10 1.96 1ofuA1 ARG 304 H 0.03 0.26 0.25 -0.55 8.46 8.45 1ofuA1 ARG 304 HA 0.02 0.07 0.77 -0.75 4.34 4.44 1ofuA1 ARG 304 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 1ofuA1 ARG 304 HB3 0.01 -0.03 0.06 -0.04 1.80 1.79 1ofuA1 ARG 304 HG2 0.01 0.02 -0.82 -0.04 1.67 0.83 1ofuA1 ARG 304 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 1ofuA1 ARG 304 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1ofuA1 ARG 304 HD3 0.01 -0.01 0.10 -0.04 3.22 3.28 1ofuA1 ASP 305 H 0.01 0.15 0.10 -0.55 8.40 8.12 1ofuA1 ASP 305 HA 0.00 -0.00 0.43 -0.75 4.63 4.30 1ofuA1 ASP 305 HB2 0.01 0.22 0.05 -0.04 2.71 2.95 1ofuA1 ASP 305 HB3 -0.00 -0.08 0.09 -0.04 2.70 2.66 1ofuA1 GLU 306 H 0.02 0.48 -0.28 -0.55 8.60 8.27 1ofuA1 GLU 306 HA -0.05 0.26 0.83 -0.75 4.29 4.58 1ofuA1 GLU 306 HB2 -0.15 0.01 -0.00 -0.04 2.09 1.91 1ofuA1 GLU 306 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1ofuA1 GLU 306 HG2 0.05 0.11 0.11 -0.04 2.34 2.57 1ofuA1 GLU 306 HG3 0.13 -0.03 -0.13 -0.04 2.34 2.26 1ofuA1 LEU 307 H -0.15 0.45 0.35 -0.55 8.37 8.46 1ofuA1 LEU 307 HA 0.03 0.21 0.86 -0.75 4.35 4.70 1ofuA1 LEU 307 HB2 -0.01 -0.02 -0.21 -0.04 1.64 1.36 1ofuA1 LEU 307 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1ofuA1 LEU 307 HG 0.04 0.10 -0.05 -0.04 1.64 1.68 1ofuA1 LEU 307 HD13 0.02 -0.05 -0.16 -0.04 0.93 0.71 1ofuA1 LEU 307 HD23 -0.00 0.01 -0.38 -0.04 0.89 0.48 1ofuA1 HIS 308 H 0.16 0.82 0.39 -0.55 8.41 9.23 1ofuA1 HIS 308 HA 0.00 0.24 1.23 -0.75 4.63 5.35 1ofuA1 HIS 308 HB2 0.01 -0.04 0.16 -0.04 3.26 3.35 1ofuA1 HIS 308 HB3 0.01 0.05 0.04 -0.04 3.20 3.25 1ofuA1 HIS 308 HD2 0.01 0.06 -0.17 -0.04 6.97 6.82 1ofuA1 HIS 308 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.62 1ofuA1 VAL 309 H 0.06 0.76 0.40 -0.55 8.24 8.91 1ofuA1 VAL 309 HA 0.04 0.34 1.10 -0.75 4.13 4.86 1ofuA1 VAL 309 HB -0.01 0.05 -0.13 -0.04 2.12 1.98 1ofuA1 VAL 309 HG13 -0.02 -0.01 -0.23 -0.04 0.97 0.67 1ofuA1 VAL 309 HG23 -0.01 -0.02 -0.29 -0.04 0.95 0.59 1ofuA1 THR 310 H 0.03 0.69 0.36 -0.55 8.28 8.81 1ofuA1 THR 310 HA 0.02 0.25 1.23 -0.75 4.39 5.13 1ofuA1 THR 310 HB 0.03 -0.04 0.17 -0.04 4.32 4.43 1ofuA1 THR 310 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 1ofuA1 VAL 311 H 0.00 0.73 0.36 -0.55 8.24 8.78 1ofuA1 VAL 311 HA 0.01 0.30 1.18 -0.75 4.13 4.87 1ofuA1 VAL 311 HB -0.03 -0.04 -0.11 -0.04 2.12 1.90 1ofuA1 VAL 311 HG13 -0.03 -0.01 -0.00 -0.04 0.97 0.89 1ofuA1 VAL 311 HG23 -0.01 0.00 -0.24 -0.04 0.95 0.66 1ofuA1 VAL 312 H 0.02 0.79 0.32 -0.55 8.24 8.81 1ofuA1 VAL 312 HA 0.02 0.20 1.01 -0.75 4.13 4.61 1ofuA1 VAL 312 HB 0.04 -0.01 0.12 -0.04 2.12 2.24 1ofuA1 VAL 312 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 1ofuA1 VAL 312 HG23 0.05 -0.02 -0.23 -0.04 0.95 0.70 1ofuA1 ALA 313 H 0.02 0.74 0.32 -0.55 8.40 8.94 1ofuA1 ALA 313 HA 0.02 0.29 1.00 -0.75 4.34 4.90 1ofuA1 ALA 313 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1ofuA1 THR 314 H 0.02 0.55 0.17 -0.55 8.28 8.46 1ofuA1 THR 314 HA 0.01 0.12 0.93 -0.75 4.39 4.70 1ofuA1 THR 314 HB 0.00 -0.02 0.05 -0.04 4.32 4.31 1ofuA1 THR 314 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.93 1ofuA1 GLY 315 H 0.00 0.19 -0.04 -0.55 8.43 8.03 1ofuA1 GLY 315 HA2 0.00 0.40 0.44 -0.51 4.01 4.35 1ofuA1 GLY 315 HA3 0.00 -0.03 0.53 -0.51 4.01 4.01 1ofuA1 LEU 316 H 0.01 0.28 -0.01 -0.55 8.37 8.10 1ofuA1 LEU 316 HA 0.01 0.12 0.38 -0.75 4.35 4.10 1ofuA1 LEU 316 HB2 0.00 -0.07 -0.05 -0.04 1.64 1.48 1ofuA1 LEU 316 HB3 0.01 -0.09 -0.06 -0.04 1.64 1.46 1ofuA1 LEU 316 HG 0.01 0.14 -0.18 -0.04 1.64 1.57 1ofuA1 LEU 316 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.69 1ofuA1 LEU 316 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.66 1ofuA1 GLY 317 H 0.01 0.09 0.05 -0.55 8.43 8.03 1ofuA1 GLY 317 HA2 0.00 -0.06 0.20 -0.51 4.01 3.65 1ofuA1 GLY 317 HA3 -0.00 0.21 0.77 -0.51 4.01 4.48