============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 9 0.840 2.947 -34.257 15.604 -99.200 -91.000 HIS 66 0.900 10.015 -36.018 20.357 -99.200 -91.000 HIS 110 0.900 2.324 -52.759 11.619 -99.200 -91.000 TYR 118 0.840 16.075 -54.904 12.323 -99.200 -91.000 PHE 257 1.000 47.383 -45.645 60.187 -99.200 -91.000 HIS 268 0.900 53.422 -33.957 75.882 -99.200 -91.000 TYR 269 0.840 49.307 -37.436 78.639 -99.200 -91.000 PHE 327 1.000 54.233 -44.078 50.952 -99.200 -91.000 HIS 333 0.900 44.525 -62.448 54.257 -99.200 -91.000 HIS 347 0.900 42.114 -33.665 34.780 -99.200 -91.000 TYR 390 0.840 20.300 -66.156 11.152 -99.200 -91.000 PHE 405 1.000 20.865 -55.664 15.259 -99.200 -91.000 HIS 435 0.900 37.980 -61.106 12.409 -99.200 -91.000 PHE 448 1.000 47.601 -45.677 16.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iyfB1 VAL 7 HA -0.01 -0.04 0.18 -0.75 4.13 3.51 3iyfB1 VAL 7 HB -0.01 -0.01 0.01 -0.04 2.12 2.07 3iyfB1 VAL 7 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 3iyfB1 VAL 7 HG23 -0.01 -0.01 -0.06 -0.04 0.95 0.83 3iyfB1 LEU 8 H -0.02 0.42 0.11 -0.55 8.37 8.34 3iyfB1 LEU 8 HA -0.01 0.11 0.46 -0.75 4.35 4.15 3iyfB1 LEU 8 HB2 -0.03 0.03 -0.15 -0.04 1.64 1.45 3iyfB1 LEU 8 HB3 -0.02 0.01 0.08 -0.04 1.64 1.67 3iyfB1 LEU 8 HG -0.02 -0.01 -0.17 -0.04 1.64 1.39 3iyfB1 LEU 8 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.72 3iyfB1 LEU 8 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.76 3iyfB1 PRO 9 HA -0.01 0.02 0.11 -0.51 4.44 4.05 3iyfB1 PRO 9 HB2 -0.01 0.09 -0.05 -0.04 2.28 2.27 3iyfB1 PRO 9 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.04 3iyfB1 PRO 9 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 3iyfB1 PRO 9 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 3iyfB1 PRO 9 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 3iyfB1 PRO 9 HD3 -0.02 0.09 0.19 -0.04 3.65 3.87 3iyfB1 GLU 10 H -0.01 0.07 0.11 -0.55 8.60 8.22 3iyfB1 GLU 10 HA -0.01 0.13 0.28 -0.75 4.29 3.93 3iyfB1 GLU 10 HB2 -0.01 -0.29 -0.25 -0.04 2.09 1.50 3iyfB1 GLU 10 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 3iyfB1 GLU 10 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.31 3iyfB1 GLU 10 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.26 3iyfB1 ASN 11 H -0.01 0.10 0.03 -0.55 8.53 8.10 3iyfB1 ASN 11 HA -0.01 0.02 0.23 -0.75 4.76 4.24 3iyfB1 ASN 11 HB2 -0.01 -0.15 -0.15 -0.04 2.88 2.53 3iyfB1 ASN 11 HB3 -0.01 0.11 -0.05 -0.04 2.79 2.80 3iyfB1 ASN 11 HD21 -0.00 0.03 0.08 -0.04 7.03 7.10 3iyfB1 ASN 11 HD22 -0.00 0.04 0.10 -0.04 7.74 7.84 3iyfB1 MET 12 H -0.02 0.18 -0.46 -0.55 8.47 7.62 3iyfB1 MET 12 HA -0.05 -0.20 0.25 -0.75 4.52 3.77 3iyfB1 MET 12 HB2 -0.03 0.35 0.11 -0.04 2.15 2.54 3iyfB1 MET 12 HB3 -0.03 -0.06 0.04 -0.04 2.03 1.94 3iyfB1 MET 12 HG2 -0.03 0.05 -0.10 -0.04 2.63 2.52 3iyfB1 MET 12 HG3 -0.04 -0.07 -0.15 -0.04 2.56 2.26 3iyfB1 MET 12 HE3 -0.03 0.05 0.14 -0.04 2.10 2.22 3iyfB1 LYS 13 H -0.08 0.10 0.13 -0.55 8.42 8.02 3iyfB1 LYS 13 HA -0.13 0.24 0.89 -0.75 4.32 4.57 3iyfB1 LYS 13 HB2 -0.25 -0.04 0.14 -0.04 1.87 1.68 3iyfB1 LYS 13 HB3 -0.22 -0.03 0.18 -0.04 1.79 1.67 3iyfB1 LYS 13 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.39 3iyfB1 LYS 13 HG3 -0.04 0.19 -0.04 -0.04 1.46 1.53 3iyfB1 LYS 13 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 3iyfB1 LYS 13 HD3 0.03 -0.04 0.02 -0.04 1.68 1.64 3iyfB1 LYS 13 HE2 0.10 -0.02 0.00 -0.04 2.99 3.03 3iyfB1 LYS 13 HE3 0.21 -0.03 0.01 -0.04 2.99 3.15 3iyfB1 ARG 14 H -0.32 0.19 0.08 -0.55 8.46 7.86 3iyfB1 ARG 14 HA -0.22 0.17 -0.31 -0.75 4.34 3.24 3iyfB1 ARG 14 HB2 -0.10 0.11 0.06 -0.04 1.90 1.93 3iyfB1 ARG 14 HB3 -0.10 -0.03 0.13 -0.04 1.80 1.75 3iyfB1 ARG 14 HG2 -0.04 -0.07 -0.11 -0.04 1.67 1.41 3iyfB1 ARG 14 HG3 -0.05 -0.06 -0.12 -0.04 1.67 1.41 3iyfB1 ARG 14 HD2 -0.04 0.06 -0.06 -0.04 3.22 3.13 3iyfB1 ARG 14 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.09 3iyfB1 TYR 15 H -0.05 0.37 -0.04 -0.55 8.29 8.01 3iyfB1 TYR 15 HA 0.01 0.19 0.29 -0.75 4.56 4.31 3iyfB1 TYR 15 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 3iyfB1 TYR 15 HB3 0.02 -0.19 -0.59 -0.04 2.98 2.18 3iyfB1 TYR 15 HD2 0.03 -0.04 0.02 -0.04 7.15 7.12 3iyfB1 TYR 15 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 3iyfB1 MET 16 H 0.15 0.15 -0.11 -0.55 8.47 8.10 3iyfB1 MET 16 HA 0.09 -0.30 -0.00 -0.75 4.52 3.55 3iyfB1 MET 16 HB2 0.04 0.07 0.13 -0.04 2.15 2.35 3iyfB1 MET 16 HB3 0.04 0.05 -0.10 -0.04 2.03 1.97 3iyfB1 MET 16 HG2 0.05 -0.04 -0.01 -0.04 2.63 2.60 3iyfB1 MET 16 HG3 0.04 -0.04 0.08 -0.04 2.56 2.60 3iyfB1 MET 16 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 3iyfB1 GLY 17 H 0.04 0.27 0.11 -0.55 8.43 8.31 3iyfB1 GLY 17 HA2 0.04 0.05 -0.03 -0.51 4.01 3.56 3iyfB1 GLY 17 HA3 0.05 -0.25 -0.18 -0.51 4.01 3.11 3iyfB1 ARG 18 H 0.02 0.16 0.11 -0.55 8.46 8.20 3iyfB1 ARG 18 HA 0.00 0.22 -0.17 -0.75 4.34 3.64 3iyfB1 ARG 18 HB2 0.01 0.08 0.07 -0.04 1.90 2.01 3iyfB1 ARG 18 HB3 -0.01 -0.00 -0.39 -0.04 1.80 1.36 3iyfB1 ARG 18 HG2 -0.01 -0.05 -0.07 -0.04 1.67 1.49 3iyfB1 ARG 18 HG3 -0.00 0.09 -0.03 -0.04 1.67 1.69 3iyfB1 ARG 18 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.16 3iyfB1 ARG 18 HD3 -0.00 0.07 -0.00 -0.04 3.22 3.25 3iyfB1 ASP 19 H 0.02 0.12 0.14 -0.55 8.40 8.14 3iyfB1 ASP 19 HA -0.04 0.51 2.67 -0.75 4.63 7.02 3iyfB1 ASP 19 HB2 0.20 -0.09 -0.23 -0.04 2.71 2.56 3iyfB1 ASP 19 HB3 -0.02 0.12 0.05 -0.04 2.70 2.80 3iyfB1 ALA 20 H 0.08 0.15 -0.51 -0.55 8.40 7.57 3iyfB1 ALA 20 HA 0.13 0.08 0.34 -0.75 4.34 4.14 3iyfB1 ALA 20 HB3 0.09 0.13 -0.37 -0.04 1.41 1.22 3iyfB1 GLN 21 H 0.02 0.12 -0.09 -0.55 8.47 7.97 3iyfB1 GLN 21 HA 0.01 0.17 0.49 -0.75 4.36 4.28 3iyfB1 GLN 21 HB2 -0.01 -0.05 0.07 -0.04 2.15 2.12 3iyfB1 GLN 21 HB3 -0.00 0.13 0.02 -0.04 2.02 2.12 3iyfB1 GLN 21 HG2 0.02 0.19 0.18 -0.04 2.40 2.75 3iyfB1 GLN 21 HG3 0.01 -0.74 0.14 -0.04 2.39 1.76 3iyfB1 GLN 21 HE21 0.02 0.06 0.10 -0.04 6.97 7.12 3iyfB1 GLN 21 HE22 0.02 0.06 0.16 -0.04 7.69 7.90 3iyfB1 ARG 22 H -0.03 0.52 -0.02 -0.55 8.46 8.37 3iyfB1 ARG 22 HA -0.05 0.02 0.53 -0.75 4.34 4.09 3iyfB1 ARG 22 HB2 -0.05 0.02 0.12 -0.04 1.90 1.94 3iyfB1 ARG 22 HB3 -0.08 0.15 0.13 -0.04 1.80 1.95 3iyfB1 ARG 22 HG2 -0.08 -0.10 -0.10 -0.04 1.67 1.35 3iyfB1 ARG 22 HG3 -0.06 0.00 0.03 -0.04 1.67 1.60 3iyfB1 ARG 22 HD2 -0.14 0.04 -0.14 -0.04 3.22 2.94 3iyfB1 ARG 22 HD3 -0.09 -0.02 -0.07 -0.04 3.22 3.01 3iyfB1 MET 23 H -0.08 0.20 -0.62 -0.55 8.47 7.42 3iyfB1 MET 23 HA -0.15 0.04 0.25 -0.75 4.52 3.90 3iyfB1 MET 23 HB2 0.03 0.13 -0.09 -0.04 2.15 2.19 3iyfB1 MET 23 HB3 0.16 -0.05 -0.32 -0.04 2.03 1.79 3iyfB1 MET 23 HG2 -0.28 -0.03 -0.02 -0.04 2.63 2.26 3iyfB1 MET 23 HG3 -0.42 0.05 0.05 -0.04 2.56 2.20 3iyfB1 MET 23 HE3 0.50 -0.00 -0.04 -0.04 2.10 2.52 3iyfB1 ASN 24 H 0.01 0.45 -0.37 -0.55 8.53 8.07 3iyfB1 ASN 24 HA 0.08 0.09 0.68 -0.75 4.76 4.85 3iyfB1 ASN 24 HB2 0.04 0.24 0.23 -0.04 2.88 3.35 3iyfB1 ASN 24 HB3 0.03 0.03 -0.07 -0.04 2.79 2.74 3iyfB1 ASN 24 HD21 0.06 -0.10 -0.13 -0.04 7.03 6.82 3iyfB1 ASN 24 HD22 0.04 0.20 -0.09 -0.04 7.74 7.85 3iyfB1 ILE 25 H -0.03 0.28 -0.31 -0.55 8.25 7.64 3iyfB1 ILE 25 HA -0.02 0.10 0.12 -0.75 4.18 3.63 3iyfB1 ILE 25 HB -0.03 0.01 0.25 -0.04 1.89 2.08 3iyfB1 ILE 25 HG12 -0.01 -0.00 -0.08 -0.04 1.49 1.36 3iyfB1 ILE 25 HG13 -0.01 0.05 -0.05 -0.04 1.21 1.16 3iyfB1 ILE 25 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 3iyfB1 ILE 25 HD13 -0.01 -0.04 -0.19 -0.04 0.88 0.59 3iyfB1 LEU 26 H -0.07 0.50 0.02 -0.55 8.37 8.27 3iyfB1 LEU 26 HA -0.06 -0.02 0.38 -0.75 4.35 3.89 3iyfB1 LEU 26 HB2 -0.08 0.14 0.22 -0.04 1.64 1.88 3iyfB1 LEU 26 HB3 -0.14 0.01 0.20 -0.04 1.64 1.67 3iyfB1 LEU 26 HG -0.07 -0.06 0.02 -0.04 1.64 1.49 3iyfB1 LEU 26 HD13 -0.07 -0.00 -0.01 -0.04 0.93 0.80 3iyfB1 LEU 26 HD23 -0.11 -0.01 -0.14 -0.04 0.89 0.60 3iyfB1 ALA 27 H -0.17 0.31 -0.52 -0.55 8.40 7.48 3iyfB1 ALA 27 HA -0.08 0.07 0.76 -0.75 4.34 4.33 3iyfB1 ALA 27 HB3 -0.26 0.04 -0.01 -0.04 1.41 1.13 3iyfB1 GLY 28 H -0.04 0.29 -0.49 -0.55 8.43 7.65 3iyfB1 GLY 28 HA2 -0.01 0.05 0.10 -0.51 4.01 3.64 3iyfB1 GLY 28 HA3 -0.01 0.18 0.28 -0.51 4.01 3.95 3iyfB1 ARG 29 H -0.03 0.50 0.10 -0.55 8.46 8.47 3iyfB1 ARG 29 HA -0.02 0.13 0.62 -0.75 4.34 4.32 3iyfB1 ARG 29 HB2 -0.03 0.15 0.10 -0.04 1.90 2.07 3iyfB1 ARG 29 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.70 3iyfB1 ARG 29 HG2 -0.02 -0.03 0.08 -0.04 1.67 1.66 3iyfB1 ARG 29 HG3 -0.02 0.07 0.03 -0.04 1.67 1.71 3iyfB1 ARG 29 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.15 3iyfB1 ARG 29 HD3 -0.03 -0.02 -0.08 -0.04 3.22 3.06 3iyfB1 ILE 30 H -0.03 0.48 0.16 -0.55 8.25 8.31 3iyfB1 ILE 30 HA -0.02 0.08 0.42 -0.75 4.18 3.91 3iyfB1 ILE 30 HB -0.03 -0.13 0.08 -0.04 1.89 1.76 3iyfB1 ILE 30 HG12 -0.05 0.50 0.21 -0.04 1.49 2.11 3iyfB1 ILE 30 HG13 -0.04 -0.04 -0.01 -0.04 1.21 1.08 3iyfB1 ILE 30 HG23 -0.02 0.02 -0.48 -0.04 0.93 0.41 3iyfB1 ILE 30 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 3iyfB1 ILE 31 H -0.02 0.11 -0.28 -0.55 8.25 7.51 3iyfB1 ILE 31 HA -0.01 0.28 0.68 -0.75 4.18 4.38 3iyfB1 ILE 31 HB -0.00 0.07 0.09 -0.04 1.89 2.00 3iyfB1 ILE 31 HG12 -0.01 -0.21 -0.12 -0.04 1.49 1.11 3iyfB1 ILE 31 HG13 -0.00 0.11 -0.02 -0.04 1.21 1.26 3iyfB1 ILE 31 HG23 -0.00 0.01 0.05 -0.04 0.93 0.95 3iyfB1 ILE 31 HD13 -0.00 0.02 -0.04 -0.04 0.88 0.82 3iyfB1 ALA 32 H -0.02 0.16 -0.77 -0.55 8.40 7.23 3iyfB1 ALA 32 HA -0.02 0.03 -0.22 -0.75 4.34 3.37 3iyfB1 ALA 32 HB3 -0.02 0.09 0.12 -0.04 1.41 1.56 3iyfB1 GLU 33 H -0.02 0.78 0.22 -0.55 8.60 9.03 3iyfB1 GLU 33 HA -0.02 -0.03 0.48 -0.75 4.29 3.96 3iyfB1 GLU 33 HB2 -0.02 0.08 0.19 -0.04 2.09 2.30 3iyfB1 GLU 33 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.89 3iyfB1 GLU 33 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.27 3iyfB1 GLU 33 HG3 -0.02 0.25 0.12 -0.04 2.34 2.66 3iyfB1 THR 34 H -0.01 0.31 -0.59 -0.55 8.28 7.44 3iyfB1 THR 34 HA -0.01 0.03 0.37 -0.75 4.39 4.02 3iyfB1 THR 34 HB -0.01 0.06 -0.02 -0.04 4.32 4.31 3iyfB1 THR 34 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.11 3iyfB1 VAL 35 H -0.01 0.34 -0.39 -0.55 8.24 7.62 3iyfB1 VAL 35 HA -0.01 0.28 0.22 -0.75 4.13 3.86 3iyfB1 VAL 35 HB -0.01 -0.13 0.12 -0.04 2.12 2.06 3iyfB1 VAL 35 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 3iyfB1 VAL 35 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 3iyfB1 ARG 36 H -0.02 0.49 -0.13 -0.55 8.46 8.25 3iyfB1 ARG 36 HA -0.02 -0.03 0.59 -0.75 4.34 4.13 3iyfB1 ARG 36 HB2 -0.02 -0.07 -0.25 -0.04 1.90 1.52 3iyfB1 ARG 36 HB3 -0.02 0.19 0.01 -0.04 1.80 1.94 3iyfB1 ARG 36 HG2 -0.02 0.61 0.10 -0.04 1.67 2.32 3iyfB1 ARG 36 HG3 -0.02 -0.28 0.01 -0.04 1.67 1.34 3iyfB1 ARG 36 HD2 -0.02 0.03 0.03 -0.04 3.22 3.22 3iyfB1 ARG 36 HD3 -0.02 -0.04 -0.08 -0.04 3.22 3.04 3iyfB1 SER 37 H -0.02 0.25 0.04 -0.55 8.46 8.19 3iyfB1 SER 37 HA -0.02 0.17 0.31 -0.75 4.49 4.20 3iyfB1 SER 37 HB2 -0.01 0.02 0.21 -0.04 3.95 4.12 3iyfB1 SER 37 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 3iyfB1 THR 38 H -0.02 -0.05 -0.57 -0.55 8.28 7.10 3iyfB1 THR 38 HA -0.01 0.28 0.37 -0.75 4.39 4.28 3iyfB1 THR 38 HB -0.01 -0.03 -0.16 -0.04 4.32 4.07 3iyfB1 THR 38 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 3iyfB1 LEU 39 H -0.02 0.02 0.06 -0.55 8.37 7.89 3iyfB1 LEU 39 HA -0.02 -0.04 0.34 -0.75 4.35 3.87 3iyfB1 LEU 39 HB2 -0.01 0.28 0.22 -0.04 1.64 2.08 3iyfB1 LEU 39 HB3 -0.02 -0.14 0.14 -0.04 1.64 1.58 3iyfB1 LEU 39 HG -0.02 -0.15 0.15 -0.04 1.64 1.59 3iyfB1 LEU 39 HD13 -0.02 -0.06 0.14 -0.04 0.93 0.94 3iyfB1 LEU 39 HD23 -0.01 0.03 0.07 -0.04 0.89 0.93 3iyfB1 GLY 40 H -0.02 -0.04 0.08 -0.55 8.43 7.91 3iyfB1 GLY 40 HA2 -0.03 -0.01 0.18 -0.51 4.01 3.65 3iyfB1 GLY 40 HA3 -0.03 0.06 0.32 -0.51 4.01 3.84 3iyfB1 PRO 41 HA -0.01 0.03 0.51 -0.51 4.44 4.46 3iyfB1 PRO 41 HB2 -0.12 0.12 0.01 -0.04 2.28 2.25 3iyfB1 PRO 41 HB3 -0.12 -0.03 0.15 -0.04 2.02 1.98 3iyfB1 PRO 41 HG2 -0.09 0.11 0.15 -0.04 2.03 2.15 3iyfB1 PRO 41 HG3 -0.12 -0.01 0.14 -0.04 2.03 1.99 3iyfB1 PRO 41 HD2 -0.04 0.04 0.22 -0.04 3.68 3.86 3iyfB1 PRO 41 HD3 -0.04 0.13 0.09 -0.04 3.65 3.79 3iyfB1 LYS 42 H -0.03 0.11 -0.48 -0.55 8.42 7.46 3iyfB1 LYS 42 HA -0.02 0.08 0.02 -0.75 4.32 3.65 3iyfB1 LYS 42 HB2 -0.04 -0.04 -0.04 -0.04 1.87 1.71 3iyfB1 LYS 42 HB3 -0.03 0.03 -0.10 -0.04 1.79 1.64 3iyfB1 LYS 42 HG2 -0.08 0.05 0.02 -0.04 1.46 1.41 3iyfB1 LYS 42 HG3 -0.04 -0.10 -0.20 -0.04 1.46 1.08 3iyfB1 LYS 42 HD2 -0.04 0.09 0.07 -0.04 1.69 1.77 3iyfB1 LYS 42 HD3 -0.03 0.04 -0.20 -0.04 1.68 1.45 3iyfB1 LYS 42 HE2 -0.14 -0.08 -0.14 -0.04 2.99 2.59 3iyfB1 LYS 42 HE3 -0.18 -0.05 0.02 -0.04 2.99 2.74 3iyfB1 GLY 43 H -0.01 0.19 -0.11 -0.55 8.43 7.96 3iyfB1 GLY 43 HA2 -0.01 0.25 0.76 -0.51 4.01 4.50 3iyfB1 GLY 43 HA3 -0.01 0.23 0.30 -0.51 4.01 4.02 3iyfB1 MET 44 H -0.01 0.37 0.12 -0.55 8.47 8.41 3iyfB1 MET 44 HA -0.00 0.14 0.92 -0.75 4.52 4.82 3iyfB1 MET 44 HB2 -0.01 0.04 -0.17 -0.04 2.15 1.97 3iyfB1 MET 44 HB3 -0.00 -0.20 -0.12 -0.04 2.03 1.67 3iyfB1 MET 44 HG2 -0.01 0.10 -0.10 -0.04 2.63 2.58 3iyfB1 MET 44 HG3 -0.00 -0.03 -0.03 -0.04 2.56 2.46 3iyfB1 MET 44 HE3 0.00 0.01 -0.21 -0.04 2.10 1.87 3iyfB1 ASP 45 H -0.00 0.05 0.08 -0.55 8.40 7.98 3iyfB1 ASP 45 HA -0.01 0.04 -0.43 -0.75 4.63 3.47 3iyfB1 ASP 45 HB2 -0.00 0.03 0.00 -0.04 2.71 2.70 3iyfB1 ASP 45 HB3 -0.00 -0.13 -0.01 -0.04 2.70 2.51 3iyfB1 LYS 46 H -0.00 0.12 0.08 -0.55 8.42 8.06 3iyfB1 LYS 46 HA -0.00 0.21 0.96 -0.75 4.32 4.73 3iyfB1 LYS 46 HB2 -0.01 0.13 -0.02 -0.04 1.87 1.94 3iyfB1 LYS 46 HB3 -0.00 -0.03 -0.08 -0.04 1.79 1.64 3iyfB1 LYS 46 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 3iyfB1 LYS 46 HG3 -0.01 0.16 -0.50 -0.04 1.46 1.07 3iyfB1 LYS 46 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 3iyfB1 LYS 46 HD3 -0.01 -0.08 -0.09 -0.04 1.68 1.47 3iyfB1 LYS 46 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.97 3iyfB1 LYS 46 HE3 -0.01 -0.14 -0.01 -0.04 2.99 2.79 3iyfB1 MET 47 H -0.00 0.20 0.14 -0.55 8.47 8.26 3iyfB1 MET 47 HA 0.00 0.27 1.19 -0.75 4.52 5.23 3iyfB1 MET 47 HB2 0.00 -0.06 0.02 -0.04 2.15 2.07 3iyfB1 MET 47 HB3 0.00 0.01 0.19 -0.04 2.03 2.18 3iyfB1 MET 47 HG2 0.00 0.04 -0.24 -0.04 2.63 2.39 3iyfB1 MET 47 HG3 0.00 -0.01 -0.15 -0.04 2.56 2.37 3iyfB1 MET 47 HE3 0.00 0.00 -0.04 -0.04 2.10 2.03 3iyfB1 LEU 48 H 0.00 0.50 0.37 -0.55 8.37 8.69 3iyfB1 LEU 48 HA 0.00 0.16 0.69 -0.75 4.35 4.45 3iyfB1 LEU 48 HB2 0.00 -0.07 0.01 -0.04 1.64 1.53 3iyfB1 LEU 48 HB3 0.00 -0.01 0.02 -0.04 1.64 1.61 3iyfB1 LEU 48 HG -0.00 -0.00 -0.06 -0.04 1.64 1.53 3iyfB1 LEU 48 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.80 3iyfB1 LEU 48 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 3iyfB1 VAL 49 H 0.00 0.29 0.19 -0.55 8.24 8.17 3iyfB1 VAL 49 HA 0.00 0.36 0.76 -0.75 4.13 4.50 3iyfB1 VAL 49 HB 0.00 -0.04 0.01 -0.04 2.12 2.06 3iyfB1 VAL 49 HG13 0.00 0.06 -0.16 -0.04 0.97 0.83 3iyfB1 VAL 49 HG23 0.00 0.01 -0.25 -0.04 0.95 0.68 3iyfB1 ASP 50 H 0.00 0.21 0.16 -0.55 8.40 8.22 3iyfB1 ASP 50 HA 0.00 0.20 0.57 -0.75 4.63 4.65 3iyfB1 ASP 50 HB2 0.00 0.09 0.16 -0.04 2.71 2.92 3iyfB1 ASP 50 HB3 0.00 0.05 -0.07 -0.04 2.70 2.63 3iyfB1 ASP 51 H 0.00 0.21 0.06 -0.55 8.40 8.13 3iyfB1 ASP 51 HA 0.00 0.00 0.31 -0.75 4.63 4.19 3iyfB1 ASP 51 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 3iyfB1 ASP 51 HB3 0.00 0.00 0.09 -0.04 2.70 2.75 3iyfB1 LEU 52 H 0.00 -0.01 -0.28 -0.55 8.37 7.54 3iyfB1 LEU 52 HA 0.00 0.16 0.06 -0.75 4.35 3.82 3iyfB1 LEU 52 HB2 0.00 -0.04 0.15 -0.04 1.64 1.72 3iyfB1 LEU 52 HB3 0.00 0.05 0.14 -0.04 1.64 1.79 3iyfB1 LEU 52 HG 0.00 -0.10 -0.03 -0.04 1.64 1.47 3iyfB1 LEU 52 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 3iyfB1 LEU 52 HD23 0.00 0.02 -0.04 -0.04 0.89 0.84 3iyfB1 GLY 53 H 0.00 0.37 -0.28 -0.55 8.43 7.98 3iyfB1 GLY 53 HA2 0.00 0.15 0.38 -0.51 4.01 4.03 3iyfB1 GLY 53 HA3 0.00 0.10 0.30 -0.51 4.01 3.91 3iyfB1 ASP 54 H 0.00 -0.10 -0.09 -0.55 8.40 7.67 3iyfB1 ASP 54 HA 0.00 0.11 0.47 -0.75 4.63 4.46 3iyfB1 ASP 54 HB2 0.00 -0.07 0.02 -0.04 2.71 2.62 3iyfB1 ASP 54 HB3 0.00 0.01 -0.41 -0.04 2.70 2.27 3iyfB1 VAL 55 H 0.01 0.15 0.13 -0.55 8.24 7.98 3iyfB1 VAL 55 HA 0.00 0.42 0.82 -0.75 4.13 4.62 3iyfB1 VAL 55 HB 0.00 0.01 -0.12 -0.04 2.12 1.97 3iyfB1 VAL 55 HG13 0.00 0.04 -0.17 -0.04 0.97 0.80 3iyfB1 VAL 55 HG23 0.01 -0.02 0.08 -0.04 0.95 0.98 3iyfB1 VAL 56 H 0.00 0.50 0.15 -0.55 8.24 8.35 3iyfB1 VAL 56 HA 0.01 0.12 0.39 -0.75 4.13 3.90 3iyfB1 VAL 56 HB 0.00 0.11 0.20 -0.04 2.12 2.39 3iyfB1 VAL 56 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.80 3iyfB1 VAL 56 HG23 0.00 0.02 -0.16 -0.04 0.95 0.78 3iyfB1 VAL 57 H 0.01 0.21 0.17 -0.55 8.24 8.07 3iyfB1 VAL 57 HA 0.00 0.26 0.89 -0.75 4.13 4.53 3iyfB1 VAL 57 HB 0.01 -0.03 0.24 -0.04 2.12 2.30 3iyfB1 VAL 57 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 3iyfB1 VAL 57 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 3iyfB1 THR 58 H -0.00 0.62 0.18 -0.55 8.28 8.53 3iyfB1 THR 58 HA -0.01 0.08 0.59 -0.75 4.39 4.29 3iyfB1 THR 58 HB -0.01 -0.03 -0.33 -0.04 4.32 3.91 3iyfB1 THR 58 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.06 3iyfB1 ASN 59 H -0.02 0.03 0.10 -0.55 8.53 8.10 3iyfB1 ASN 59 HA -0.01 0.24 -0.06 -0.75 4.76 4.17 3iyfB1 ASN 59 HB2 -0.01 -0.04 -0.24 -0.04 2.88 2.54 3iyfB1 ASN 59 HB3 -0.02 -0.07 0.04 -0.04 2.79 2.70 3iyfB1 ASN 59 HD21 -0.01 0.20 -0.10 -0.04 7.03 7.08 3iyfB1 ASN 59 HD22 -0.02 -0.14 -0.08 -0.04 7.74 7.47 3iyfB1 ASP 60 H -0.02 0.05 0.08 -0.55 8.40 7.97 3iyfB1 ASP 60 HA -0.01 -0.03 0.50 -0.75 4.63 4.34 3iyfB1 ASP 60 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 3iyfB1 ASP 60 HB3 -0.01 -0.06 -0.24 -0.04 2.70 2.35 3iyfB1 GLY 61 H -0.01 0.04 0.16 -0.55 8.43 8.08 3iyfB1 GLY 61 HA2 -0.01 0.15 0.13 -0.51 4.01 3.78 3iyfB1 GLY 61 HA3 -0.01 0.04 0.23 -0.51 4.01 3.76 3iyfB1 VAL 62 H -0.01 0.11 0.02 -0.55 8.24 7.82 3iyfB1 VAL 62 HA -0.00 0.10 0.37 -0.75 4.13 3.84 3iyfB1 VAL 62 HB -0.00 0.15 -0.07 -0.04 2.12 2.16 3iyfB1 VAL 62 HG13 -0.00 -0.16 -0.07 -0.04 0.97 0.69 3iyfB1 VAL 62 HG23 -0.00 0.03 -0.78 -0.04 0.95 0.16 3iyfB1 THR 63 H -0.00 0.12 -0.06 -0.55 8.28 7.78 3iyfB1 THR 63 HA -0.00 0.07 0.21 -0.75 4.39 3.91 3iyfB1 THR 63 HB -0.00 0.03 0.04 -0.04 4.32 4.35 3iyfB1 THR 63 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 3iyfB1 ILE 64 H -0.00 0.19 -0.44 -0.55 8.25 7.44 3iyfB1 ILE 64 HA -0.00 0.04 0.14 -0.75 4.18 3.61 3iyfB1 ILE 64 HB -0.01 0.09 0.03 -0.04 1.89 1.96 3iyfB1 ILE 64 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.36 3iyfB1 ILE 64 HG13 -0.01 -0.00 -0.26 -0.04 1.21 0.90 3iyfB1 ILE 64 HG23 -0.00 0.00 -0.18 -0.04 0.93 0.70 3iyfB1 ILE 64 HD13 -0.01 -0.04 -0.40 -0.04 0.88 0.39 3iyfB1 LEU 65 H -0.00 0.25 -0.16 -0.55 8.37 7.91 3iyfB1 LEU 65 HA 0.00 0.16 0.73 -0.75 4.35 4.49 3iyfB1 LEU 65 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 3iyfB1 LEU 65 HB3 0.00 0.00 0.14 -0.04 1.64 1.74 3iyfB1 LEU 65 HG -0.00 -0.01 -0.03 -0.04 1.64 1.56 3iyfB1 LEU 65 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3iyfB1 LEU 65 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.73 3iyfB1 ARG 66 H 0.00 0.14 -0.38 -0.55 8.46 7.68 3iyfB1 ARG 66 HA 0.00 0.13 0.68 -0.75 4.34 4.40 3iyfB1 ARG 66 HB2 0.00 -0.02 0.04 -0.04 1.90 1.89 3iyfB1 ARG 66 HB3 0.00 0.10 0.21 -0.04 1.80 2.06 3iyfB1 ARG 66 HG2 0.00 0.02 -0.36 -0.04 1.67 1.29 3iyfB1 ARG 66 HG3 0.00 -0.01 -0.10 -0.04 1.67 1.52 3iyfB1 ARG 66 HD2 0.00 -0.08 -0.00 -0.04 3.22 3.10 3iyfB1 ARG 66 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.08 3iyfB1 GLU 67 H 0.00 0.33 -0.17 -0.55 8.60 8.21 3iyfB1 GLU 67 HA 0.00 0.09 0.68 -0.75 4.29 4.31 3iyfB1 GLU 67 HB2 0.00 0.02 0.02 -0.04 2.09 2.09 3iyfB1 GLU 67 HB3 0.00 -0.08 -0.12 -0.04 1.99 1.76 3iyfB1 GLU 67 HG2 0.00 0.11 0.01 -0.04 2.34 2.42 3iyfB1 GLU 67 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 3iyfB1 MET 68 H 0.00 0.24 -0.27 -0.55 8.47 7.90 3iyfB1 MET 68 HA 0.00 0.02 0.24 -0.75 4.52 4.03 3iyfB1 MET 68 HB2 0.00 0.24 0.15 -0.04 2.15 2.51 3iyfB1 MET 68 HB3 0.00 -0.02 0.05 -0.04 2.03 2.03 3iyfB1 MET 68 HG2 0.00 0.00 0.00 -0.04 2.63 2.59 3iyfB1 MET 68 HG3 0.00 0.05 -0.01 -0.04 2.56 2.56 3iyfB1 MET 68 HE3 0.00 0.07 -0.29 -0.04 2.10 1.83 3iyfB1 SER 69 H 0.01 0.28 0.27 -0.55 8.46 8.47 3iyfB1 SER 69 HA 0.01 0.13 0.45 -0.75 4.49 4.32 3iyfB1 SER 69 HB2 0.01 0.04 0.16 -0.04 3.95 4.12 3iyfB1 SER 69 HB3 0.01 -0.09 0.19 -0.04 3.93 4.00 3iyfB1 VAL 70 H 0.01 0.49 -0.32 -0.55 8.24 7.87 3iyfB1 VAL 70 HA 0.02 -0.07 0.40 -0.75 4.13 3.73 3iyfB1 VAL 70 HB 0.02 0.07 -0.02 -0.04 2.12 2.15 3iyfB1 VAL 70 HG13 0.01 0.09 0.12 -0.04 0.97 1.15 3iyfB1 VAL 70 HG23 0.04 -0.04 -0.30 -0.04 0.95 0.60 3iyfB1 GLU 71 H 0.04 0.03 0.11 -0.55 8.60 8.24 3iyfB1 GLU 71 HA 0.03 0.29 0.77 -0.75 4.29 4.62 3iyfB1 GLU 71 HB2 0.06 0.01 -0.10 -0.04 2.09 2.02 3iyfB1 GLU 71 HB3 0.04 0.09 0.03 -0.04 1.99 2.10 3iyfB1 GLU 71 HG2 0.04 0.05 0.14 -0.04 2.34 2.53 3iyfB1 GLU 71 HG3 0.11 -0.61 0.22 -0.04 2.34 2.02 3iyfB1 HIS 72 H 0.19 0.10 0.10 -0.55 8.41 8.25 3iyfB1 HIS 72 HA 0.02 0.15 0.52 -0.75 4.63 4.56 3iyfB1 HIS 72 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 3iyfB1 HIS 72 HB3 0.01 -0.19 -0.09 -0.04 3.20 2.89 3iyfB1 HIS 72 HD2 0.02 -0.00 0.06 -0.04 6.97 7.01 3iyfB1 HIS 72 HE1 0.03 -0.02 -0.16 -0.04 7.75 7.55 3iyfB1 PRO 73 HA -0.01 0.10 -0.15 -0.51 4.44 3.87 3iyfB1 PRO 73 HB2 -0.09 0.01 0.10 -0.04 2.28 2.26 3iyfB1 PRO 73 HB3 -0.04 0.05 0.07 -0.04 2.02 2.06 3iyfB1 PRO 73 HG2 -0.08 0.05 0.05 -0.04 2.03 2.01 3iyfB1 PRO 73 HG3 -0.04 0.14 0.04 -0.04 2.03 2.13 3iyfB1 PRO 73 HD2 -0.38 0.06 0.17 -0.04 3.68 3.49 3iyfB1 PRO 73 HD3 -0.16 0.22 0.41 -0.04 3.65 4.08 3iyfB1 ALA 74 H -0.00 0.09 -0.20 -0.55 8.40 7.74 3iyfB1 ALA 74 HA 0.03 0.09 0.41 -0.75 4.34 4.11 3iyfB1 ALA 74 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 3iyfB1 ALA 75 H 0.19 -0.00 -0.08 -0.55 8.40 7.96 3iyfB1 ALA 75 HA 0.05 0.15 0.62 -0.75 4.34 4.40 3iyfB1 ALA 75 HB3 0.10 0.17 0.10 -0.04 1.41 1.73 3iyfB1 LYS 76 H 0.04 0.23 -0.83 -0.55 8.42 7.31 3iyfB1 LYS 76 HA 0.02 0.07 0.59 -0.75 4.32 4.25 3iyfB1 LYS 76 HB2 0.01 0.15 0.09 -0.04 1.87 2.08 3iyfB1 LYS 76 HB3 0.01 -0.03 0.11 -0.04 1.79 1.84 3iyfB1 LYS 76 HG2 0.03 -0.08 -0.48 -0.04 1.46 0.89 3iyfB1 LYS 76 HG3 0.02 -0.03 -0.52 -0.04 1.46 0.89 3iyfB1 LYS 76 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 3iyfB1 LYS 76 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 3iyfB1 LYS 76 HE2 0.01 -0.02 -0.11 -0.04 2.99 2.83 3iyfB1 LYS 76 HE3 0.02 0.27 -0.20 -0.04 2.99 3.04 3iyfB1 MET 77 H 0.02 0.24 -0.26 -0.55 8.47 7.93 3iyfB1 MET 77 HA 0.01 0.04 -0.27 -0.75 4.52 3.55 3iyfB1 MET 77 HB2 0.02 0.11 0.04 -0.04 2.15 2.28 3iyfB1 MET 77 HB3 0.01 -0.02 0.13 -0.04 2.03 2.11 3iyfB1 MET 77 HG2 0.01 -0.03 0.00 -0.04 2.63 2.57 3iyfB1 MET 77 HG3 0.01 0.17 0.14 -0.04 2.56 2.83 3iyfB1 MET 77 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 3iyfB1 LEU 78 H 0.02 0.22 -0.58 -0.55 8.37 7.49 3iyfB1 LEU 78 HA 0.01 0.19 0.97 -0.75 4.35 4.77 3iyfB1 LEU 78 HB2 0.02 0.13 0.09 -0.04 1.64 1.84 3iyfB1 LEU 78 HB3 0.01 0.02 -0.04 -0.04 1.64 1.58 3iyfB1 LEU 78 HG 0.01 -0.02 0.15 -0.04 1.64 1.74 3iyfB1 LEU 78 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 3iyfB1 LEU 78 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 3iyfB1 ILE 79 H 0.01 0.38 0.07 -0.55 8.25 8.15 3iyfB1 ILE 79 HA 0.00 0.06 0.56 -0.75 4.18 4.04 3iyfB1 ILE 79 HB 0.01 0.03 -0.15 -0.04 1.89 1.74 3iyfB1 ILE 79 HG12 0.00 0.15 -0.11 -0.04 1.49 1.50 3iyfB1 ILE 79 HG13 0.00 -0.09 -0.16 -0.04 1.21 0.92 3iyfB1 ILE 79 HG23 0.01 0.06 0.12 -0.04 0.93 1.07 3iyfB1 ILE 79 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.62 3iyfB1 GLU 80 H 0.01 0.31 -0.11 -0.55 8.60 8.26 3iyfB1 GLU 80 HA 0.00 0.05 0.51 -0.75 4.29 4.10 3iyfB1 GLU 80 HB2 0.01 0.08 -0.08 -0.04 2.09 2.05 3iyfB1 GLU 80 HB3 0.01 0.02 -0.07 -0.04 1.99 1.91 3iyfB1 GLU 80 HG2 0.01 -0.00 0.02 -0.04 2.34 2.32 3iyfB1 GLU 80 HG3 0.01 -0.01 0.04 -0.04 2.34 2.33 3iyfB1 VAL 81 H 0.01 0.21 -0.80 -0.55 8.24 7.11 3iyfB1 VAL 81 HA 0.01 0.19 0.69 -0.75 4.13 4.27 3iyfB1 VAL 81 HB 0.01 0.10 0.11 -0.04 2.12 2.29 3iyfB1 VAL 81 HG13 0.01 -0.01 0.06 -0.04 0.97 0.99 3iyfB1 VAL 81 HG23 0.01 0.02 -0.05 -0.04 0.95 0.88 3iyfB1 ALA 82 H 0.00 0.20 0.06 -0.55 8.40 8.12 3iyfB1 ALA 82 HA -0.00 0.19 1.05 -0.75 4.34 4.82 3iyfB1 ALA 82 HB3 -0.00 -0.01 0.14 -0.04 1.41 1.50 3iyfB1 LYS 83 H 0.00 0.37 -0.15 -0.55 8.42 8.09 3iyfB1 LYS 83 HA 0.00 0.01 0.19 -0.75 4.32 3.78 3iyfB1 LYS 83 HB2 0.00 0.26 0.08 -0.04 1.87 2.18 3iyfB1 LYS 83 HB3 0.00 -0.06 -0.06 -0.04 1.79 1.63 3iyfB1 LYS 83 HG2 0.00 -0.03 -0.23 -0.04 1.46 1.17 3iyfB1 LYS 83 HG3 0.00 -0.01 -0.08 -0.04 1.46 1.33 3iyfB1 LYS 83 HD2 0.00 -0.00 -0.09 -0.04 1.69 1.56 3iyfB1 LYS 83 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 3iyfB1 LYS 83 HE2 0.00 0.01 -0.14 -0.04 2.99 2.83 3iyfB1 LYS 83 HE3 0.00 0.00 -0.06 -0.04 2.99 2.89 3iyfB1 THR 84 H 0.00 0.31 -0.11 -0.55 8.28 7.94 3iyfB1 THR 84 HA 0.00 0.11 0.80 -0.75 4.39 4.54 3iyfB1 THR 84 HB 0.00 0.08 -0.05 -0.04 4.32 4.32 3iyfB1 THR 84 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 3iyfB1 GLN 85 H 0.00 0.23 -0.45 -0.55 8.47 7.70 3iyfB1 GLN 85 HA 0.00 0.07 0.58 -0.75 4.36 4.26 3iyfB1 GLN 85 HB2 0.00 0.13 0.14 -0.04 2.15 2.38 3iyfB1 GLN 85 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.04 3iyfB1 GLN 85 HG2 -0.00 0.05 0.15 -0.04 2.40 2.56 3iyfB1 GLN 85 HG3 -0.00 0.05 -0.06 -0.04 2.39 2.34 3iyfB1 GLN 85 HE21 0.00 0.10 -0.09 -0.04 6.97 6.95 3iyfB1 GLN 85 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 3iyfB1 GLU 86 H -0.00 0.20 -0.41 -0.55 8.60 7.85 3iyfB1 GLU 86 HA -0.00 -0.02 0.05 -0.75 4.29 3.56 3iyfB1 GLU 86 HB2 -0.00 0.06 0.03 -0.04 2.09 2.14 3iyfB1 GLU 86 HB3 -0.00 -0.02 0.07 -0.04 1.99 1.99 3iyfB1 GLU 86 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 3iyfB1 GLU 86 HG3 -0.00 -0.13 0.00 -0.04 2.34 2.17 3iyfB1 LYS 87 H 0.00 0.12 -0.60 -0.55 8.42 7.39 3iyfB1 LYS 87 HA -0.00 0.10 0.12 -0.75 4.32 3.79 3iyfB1 LYS 87 HB2 0.00 0.00 0.19 -0.04 1.87 2.02 3iyfB1 LYS 87 HB3 0.00 -0.08 0.14 -0.04 1.79 1.81 3iyfB1 LYS 87 HG2 0.00 -0.03 0.02 -0.04 1.46 1.41 3iyfB1 LYS 87 HG3 0.00 0.01 -0.04 -0.04 1.46 1.38 3iyfB1 LYS 87 HD2 0.00 0.05 0.03 -0.04 1.69 1.73 3iyfB1 LYS 87 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 3iyfB1 LYS 87 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3iyfB1 LYS 87 HE3 0.00 -0.00 -0.05 -0.04 2.99 2.90 3iyfB1 GLU 88 H 0.00 0.03 0.05 -0.55 8.60 8.14 3iyfB1 GLU 88 HA 0.00 0.05 -0.13 -0.75 4.29 3.46 3iyfB1 GLU 88 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 3iyfB1 GLU 88 HB3 0.00 0.02 -0.14 -0.04 1.99 1.83 3iyfB1 GLU 88 HG2 0.00 -0.07 0.08 -0.04 2.34 2.30 3iyfB1 GLU 88 HG3 0.00 0.14 0.07 -0.04 2.34 2.52 3iyfB1 VAL 89 H -0.00 0.12 -0.09 -0.55 8.24 7.72 3iyfB1 VAL 89 HA -0.00 0.35 0.73 -0.75 4.13 4.45 3iyfB1 VAL 89 HB -0.00 0.03 -0.01 -0.04 2.12 2.10 3iyfB1 VAL 89 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.95 3iyfB1 VAL 89 HG23 -0.00 -0.11 -0.05 -0.04 0.95 0.75 3iyfB1 GLY 90 H -0.00 0.42 -0.29 -0.55 8.43 8.01 3iyfB1 GLY 90 HA2 -0.00 0.09 0.07 -0.51 4.01 3.65 3iyfB1 GLY 90 HA3 -0.00 0.11 -0.43 -0.51 4.01 3.18 3iyfB1 ASP 91 H -0.00 0.35 0.42 -0.55 8.40 8.62 3iyfB1 ASP 91 HA -0.01 -0.10 -0.12 -0.75 4.63 3.66 3iyfB1 ASP 91 HB2 -0.00 0.16 0.26 -0.04 2.71 3.09 3iyfB1 ASP 91 HB3 -0.00 -0.01 0.19 -0.04 2.70 2.83 3iyfB1 GLY 92 H -0.01 -0.01 0.15 -0.55 8.43 8.01 3iyfB1 GLY 92 HA2 -0.01 -0.04 0.25 -0.51 4.01 3.70 3iyfB1 GLY 92 HA3 -0.01 0.23 -0.41 -0.51 4.01 3.31 3iyfB1 THR 93 H -0.01 0.09 0.17 -0.55 8.28 7.98 3iyfB1 THR 93 HA -0.01 0.20 0.59 -0.75 4.39 4.42 3iyfB1 THR 93 HB -0.01 0.25 0.10 -0.04 4.32 4.62 3iyfB1 THR 93 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3iyfB1 THR 94 H -0.01 0.02 0.05 -0.55 8.28 7.79 3iyfB1 THR 94 HA -0.01 0.18 0.68 -0.75 4.39 4.48 3iyfB1 THR 94 HB -0.01 -0.08 0.25 -0.04 4.32 4.43 3iyfB1 THR 94 HG23 -0.02 -0.07 0.26 -0.04 1.22 1.36 3iyfB1 THR 95 H -0.01 0.06 -0.69 -0.55 8.28 7.09 3iyfB1 THR 95 HA -0.03 -0.00 -0.41 -0.75 4.39 3.19 3iyfB1 THR 95 HB -0.02 0.13 -0.23 -0.04 4.32 4.16 3iyfB1 THR 95 HG23 -0.03 0.02 0.01 -0.04 1.22 1.18 3iyfB1 ALA 96 H -0.01 0.18 -0.20 -0.55 8.40 7.81 3iyfB1 ALA 96 HA -0.01 0.40 1.04 -0.75 4.34 5.01 3iyfB1 ALA 96 HB3 -0.00 0.02 0.24 -0.04 1.41 1.62 3iyfB1 VAL 97 H -0.01 0.17 0.05 -0.55 8.24 7.90 3iyfB1 VAL 97 HA -0.01 0.05 0.47 -0.75 4.13 3.89 3iyfB1 VAL 97 HB -0.01 0.32 0.22 -0.04 2.12 2.61 3iyfB1 VAL 97 HG13 -0.01 -0.02 -0.06 -0.04 0.97 0.84 3iyfB1 VAL 97 HG23 -0.01 -0.04 0.12 -0.04 0.95 0.98 3iyfB1 VAL 98 H -0.03 0.50 0.06 -0.55 8.24 8.23 3iyfB1 VAL 98 HA -0.03 0.08 0.04 -0.75 4.13 3.47 3iyfB1 VAL 98 HB -0.03 -0.11 -0.04 -0.04 2.12 1.90 3iyfB1 VAL 98 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 3iyfB1 VAL 98 HG23 -0.02 0.06 0.11 -0.04 0.95 1.05 3iyfB1 VAL 99 H -0.05 0.15 -0.17 -0.55 8.24 7.62 3iyfB1 VAL 99 HA -0.09 -0.02 0.72 -0.75 4.13 4.00 3iyfB1 VAL 99 HB -0.15 0.01 0.08 -0.04 2.12 2.03 3iyfB1 VAL 99 HG13 -0.06 -0.03 -0.00 -0.04 0.97 0.83 3iyfB1 VAL 99 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 3iyfB1 ALA 100 H -0.05 0.04 -1.20 -0.55 8.40 6.65 3iyfB1 ALA 100 HA -0.04 0.06 0.45 -0.75 4.34 4.05 3iyfB1 ALA 100 HB3 -0.02 0.11 0.18 -0.04 1.41 1.65 3iyfB1 GLY 101 H -0.03 0.35 0.14 -0.55 8.43 8.34 3iyfB1 GLY 101 HA2 -0.02 0.07 0.15 -0.51 4.01 3.70 3iyfB1 GLY 101 HA3 -0.02 0.06 0.16 -0.51 4.01 3.70 3iyfB1 GLU 102 H -0.05 0.64 0.11 -0.55 8.60 8.75 3iyfB1 GLU 102 HA -0.04 0.06 0.63 -0.75 4.29 4.19 3iyfB1 GLU 102 HB2 -0.06 0.07 0.14 -0.04 2.09 2.19 3iyfB1 GLU 102 HB3 -0.10 -0.07 -0.03 -0.04 1.99 1.75 3iyfB1 GLU 102 HG2 -0.07 0.06 0.01 -0.04 2.34 2.29 3iyfB1 GLU 102 HG3 -0.05 -0.06 -0.19 -0.04 2.34 2.00 3iyfB1 LEU 103 H -0.11 0.36 -0.16 -0.55 8.37 7.92 3iyfB1 LEU 103 HA -0.08 0.00 0.54 -0.75 4.35 4.06 3iyfB1 LEU 103 HB2 -0.23 0.40 0.18 -0.04 1.64 1.95 3iyfB1 LEU 103 HB3 -0.07 0.09 -0.06 -0.04 1.64 1.55 3iyfB1 LEU 103 HG -0.05 -0.07 0.07 -0.04 1.64 1.56 3iyfB1 LEU 103 HD13 -0.70 -0.01 0.11 -0.04 0.93 0.29 3iyfB1 LEU 103 HD23 -0.36 0.01 0.02 -0.04 0.89 0.51 3iyfB1 LEU 104 H -0.02 -0.04 -0.96 -0.55 8.37 6.81 3iyfB1 LEU 104 HA 0.02 0.10 0.46 -0.75 4.35 4.18 3iyfB1 LEU 104 HB2 -0.01 0.25 0.00 -0.04 1.64 1.84 3iyfB1 LEU 104 HB3 -0.00 -0.07 -0.24 -0.04 1.64 1.28 3iyfB1 LEU 104 HG -0.00 0.27 -0.09 -0.04 1.64 1.78 3iyfB1 LEU 104 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3iyfB1 LEU 104 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 3iyfB1 ARG 105 H -0.01 0.36 -0.07 -0.55 8.46 8.19 3iyfB1 ARG 105 HA -0.00 0.03 0.47 -0.75 4.34 4.08 3iyfB1 ARG 105 HB2 -0.01 -0.02 0.20 -0.04 1.90 2.02 3iyfB1 ARG 105 HB3 -0.02 0.13 0.34 -0.04 1.80 2.21 3iyfB1 ARG 105 HG2 -0.00 0.06 0.11 -0.04 1.67 1.79 3iyfB1 ARG 105 HG3 -0.01 -0.05 0.08 -0.04 1.67 1.65 3iyfB1 ARG 105 HD2 -0.02 -0.01 0.08 -0.04 3.22 3.23 3iyfB1 ARG 105 HD3 -0.02 0.01 0.12 -0.04 3.22 3.29 3iyfB1 LYS 106 H 0.01 0.51 -0.12 -0.55 8.42 8.26 3iyfB1 LYS 106 HA 0.02 -0.01 -0.31 -0.75 4.32 3.27 3iyfB1 LYS 106 HB2 0.02 0.08 -0.08 -0.04 1.87 1.85 3iyfB1 LYS 106 HB3 0.06 0.03 -0.28 -0.04 1.79 1.55 3iyfB1 LYS 106 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.35 3iyfB1 LYS 106 HG3 -0.02 0.04 -0.10 -0.04 1.46 1.35 3iyfB1 LYS 106 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 3iyfB1 LYS 106 HD3 0.00 0.01 -0.07 -0.04 1.68 1.58 3iyfB1 LYS 106 HE2 0.03 0.06 -0.03 -0.04 2.99 3.01 3iyfB1 LYS 106 HE3 0.04 -0.04 0.02 -0.04 2.99 2.98 3iyfB1 ALA 107 H 0.08 0.24 -0.32 -0.55 8.40 7.85 3iyfB1 ALA 107 HA 0.05 0.01 0.58 -0.75 4.34 4.22 3iyfB1 ALA 107 HB3 0.06 0.06 0.11 -0.04 1.41 1.60 3iyfB1 GLU 108 H 0.02 0.54 -0.12 -0.55 8.60 8.49 3iyfB1 GLU 108 HA -0.00 0.01 0.57 -0.75 4.29 4.12 3iyfB1 GLU 108 HB2 -0.00 0.07 0.15 -0.04 2.09 2.27 3iyfB1 GLU 108 HB3 0.00 0.09 0.06 -0.04 1.99 2.11 3iyfB1 GLU 108 HG2 -0.00 -0.03 -0.27 -0.04 2.34 2.00 3iyfB1 GLU 108 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 3iyfB1 GLU 109 H 0.02 0.31 -0.05 -0.55 8.60 8.32 3iyfB1 GLU 109 HA 0.01 0.10 0.65 -0.75 4.29 4.30 3iyfB1 GLU 109 HB2 0.02 0.10 0.03 -0.04 2.09 2.21 3iyfB1 GLU 109 HB3 0.01 -0.00 0.09 -0.04 1.99 2.05 3iyfB1 GLU 109 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3iyfB1 GLU 109 HG3 0.01 0.10 0.01 -0.04 2.34 2.42 3iyfB1 LEU 110 H 0.02 0.15 -0.70 -0.55 8.37 7.29 3iyfB1 LEU 110 HA 0.01 0.07 0.21 -0.75 4.35 3.88 3iyfB1 LEU 110 HB2 -0.02 0.10 -0.08 -0.04 1.64 1.60 3iyfB1 LEU 110 HB3 0.00 -0.07 0.01 -0.04 1.64 1.55 3iyfB1 LEU 110 HG 0.05 0.10 0.01 -0.04 1.64 1.75 3iyfB1 LEU 110 HD13 0.04 0.00 -0.02 -0.04 0.93 0.91 3iyfB1 LEU 110 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 3iyfB1 LEU 111 H -0.01 0.38 -0.12 -0.55 8.37 8.07 3iyfB1 LEU 111 HA -0.02 0.12 0.33 -0.75 4.35 4.02 3iyfB1 LEU 111 HB2 -0.02 0.01 0.24 -0.04 1.64 1.84 3iyfB1 LEU 111 HB3 -0.02 -0.03 0.20 -0.04 1.64 1.75 3iyfB1 LEU 111 HG -0.05 0.16 0.18 -0.04 1.64 1.89 3iyfB1 LEU 111 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.86 3iyfB1 LEU 111 HD23 -0.09 -0.00 0.08 -0.04 0.89 0.83 3iyfB1 ASP 112 H -0.00 0.34 -0.51 -0.55 8.40 7.68 3iyfB1 ASP 112 HA 0.01 0.12 0.73 -0.75 4.63 4.73 3iyfB1 ASP 112 HB2 0.00 0.04 0.05 -0.04 2.71 2.76 3iyfB1 ASP 112 HB3 0.00 -0.04 0.06 -0.04 2.70 2.69 3iyfB1 GLN 113 H 0.01 0.21 0.04 -0.55 8.47 8.17 3iyfB1 GLN 113 HA 0.01 0.04 0.42 -0.75 4.36 4.07 3iyfB1 GLN 113 HB2 0.01 -0.09 0.18 -0.04 2.15 2.21 3iyfB1 GLN 113 HB3 0.01 -0.01 0.38 -0.04 2.02 2.36 3iyfB1 GLN 113 HG2 0.01 -0.07 -0.10 -0.04 2.40 2.20 3iyfB1 GLN 113 HG3 0.01 0.35 -0.70 -0.04 2.39 2.00 3iyfB1 GLN 113 HE21 0.01 0.15 -0.00 -0.04 6.97 7.09 3iyfB1 GLN 113 HE22 0.01 -0.02 -0.23 -0.04 7.69 7.40 3iyfB1 ASN 114 H 0.01 0.19 -0.53 -0.55 8.53 7.65 3iyfB1 ASN 114 HA 0.03 0.49 0.14 -0.75 4.76 4.65 3iyfB1 ASN 114 HB2 0.02 0.03 0.23 -0.04 2.88 3.12 3iyfB1 ASN 114 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 3iyfB1 ASN 114 HD21 0.12 -0.08 0.05 -0.04 7.03 7.07 3iyfB1 ASN 114 HD22 0.14 0.05 0.03 -0.04 7.74 7.92 3iyfB1 VAL 115 H 0.02 0.00 -0.05 -0.55 8.24 7.66 3iyfB1 VAL 115 HA 0.05 -0.08 0.18 -0.75 4.13 3.53 3iyfB1 VAL 115 HB 0.02 -0.07 0.13 -0.04 2.12 2.16 3iyfB1 VAL 115 HG13 0.01 0.02 0.08 -0.04 0.97 1.04 3iyfB1 VAL 115 HG23 -0.01 0.06 -0.00 -0.04 0.95 0.95 3iyfB1 HIS 116 H 0.13 0.10 0.13 -0.55 8.41 8.23 3iyfB1 HIS 116 HA -0.02 -0.06 0.28 -0.75 4.63 4.08 3iyfB1 HIS 116 HB2 -0.01 0.09 0.22 -0.04 3.26 3.52 3iyfB1 HIS 116 HB3 -0.01 -0.08 0.17 -0.04 3.20 3.24 3iyfB1 HIS 116 HD2 -0.01 -0.06 0.09 -0.04 6.97 6.95 3iyfB1 HIS 116 HE1 -0.00 0.04 0.09 -0.04 7.75 7.84 3iyfB1 PRO 117 HA -0.19 0.08 0.51 -0.51 4.44 4.33 3iyfB1 PRO 117 HB2 -0.28 0.06 0.05 -0.04 2.28 2.06 3iyfB1 PRO 117 HB3 -0.23 0.14 0.15 -0.04 2.02 2.04 3iyfB1 PRO 117 HG2 -1.70 -0.06 0.17 -0.04 2.03 0.39 3iyfB1 PRO 117 HG3 -0.44 0.13 0.13 -0.04 2.03 1.80 3iyfB1 PRO 117 HD2 -0.59 0.07 0.32 -0.04 3.68 3.43 3iyfB1 PRO 117 HD3 -0.24 0.31 0.12 -0.04 3.65 3.80 3iyfB1 THR 118 H -0.16 0.14 -0.13 -0.55 8.28 7.59 3iyfB1 THR 118 HA -0.02 0.12 0.25 -0.75 4.39 3.98 3iyfB1 THR 118 HB 0.05 0.04 -0.27 -0.04 4.32 4.10 3iyfB1 THR 118 HG23 0.07 0.03 0.02 -0.04 1.22 1.30 3iyfB1 ILE 119 H -0.04 0.40 -0.49 -0.55 8.25 7.57 3iyfB1 ILE 119 HA -0.01 0.14 0.56 -0.75 4.18 4.12 3iyfB1 ILE 119 HB -0.03 0.22 -0.00 -0.04 1.89 2.04 3iyfB1 ILE 119 HG12 0.02 0.00 0.01 -0.04 1.49 1.48 3iyfB1 ILE 119 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 3iyfB1 ILE 119 HG23 -0.02 -0.02 -0.44 -0.04 0.93 0.40 3iyfB1 ILE 119 HD13 0.01 -0.02 0.04 -0.04 0.88 0.86 3iyfB1 VAL 120 H -0.11 0.35 -0.04 -0.55 8.24 7.89 3iyfB1 VAL 120 HA -0.32 -0.00 0.60 -0.75 4.13 3.66 3iyfB1 VAL 120 HB -0.27 0.01 0.12 -0.04 2.12 1.94 3iyfB1 VAL 120 HG13 -0.13 -0.01 0.09 -0.04 0.97 0.89 3iyfB1 VAL 120 HG23 -0.33 0.02 -0.03 -0.04 0.95 0.57 3iyfB1 VAL 121 H -0.14 0.31 -0.34 -0.55 8.24 7.51 3iyfB1 VAL 121 HA -0.15 0.11 -0.02 -0.75 4.13 3.32 3iyfB1 VAL 121 HB -0.02 -0.00 -0.05 -0.04 2.12 2.01 3iyfB1 VAL 121 HG13 -0.10 0.16 -0.03 -0.04 0.97 0.96 3iyfB1 VAL 121 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.58 3iyfB1 LYS 122 H -0.04 0.10 -0.34 -0.55 8.42 7.58 3iyfB1 LYS 122 HA 0.01 0.05 0.51 -0.75 4.32 4.14 3iyfB1 LYS 122 HB2 -0.01 0.06 0.26 -0.04 1.87 2.15 3iyfB1 LYS 122 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 3iyfB1 LYS 122 HG2 0.01 -0.03 0.10 -0.04 1.46 1.49 3iyfB1 LYS 122 HG3 0.00 0.10 0.10 -0.04 1.46 1.62 3iyfB1 LYS 122 HD2 0.01 -0.03 0.07 -0.04 1.69 1.70 3iyfB1 LYS 122 HD3 0.01 -0.01 0.07 -0.04 1.68 1.71 3iyfB1 LYS 122 HE2 0.01 0.04 0.04 -0.04 2.99 3.04 3iyfB1 LYS 122 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 3iyfB1 GLY 123 H 0.00 0.24 -0.74 -0.55 8.43 7.38 3iyfB1 GLY 123 HA2 0.11 0.17 0.77 -0.51 4.01 4.56 3iyfB1 GLY 123 HA3 0.26 0.04 0.24 -0.51 4.01 4.03 3iyfB1 TYR 124 H 0.31 0.29 0.02 -0.55 8.29 8.35 3iyfB1 TYR 124 HA -0.21 0.03 0.26 -0.75 4.56 3.88 3iyfB1 TYR 124 HB2 0.07 -0.00 0.11 -0.04 3.06 3.20 3iyfB1 TYR 124 HB3 0.23 0.03 0.07 -0.04 2.98 3.27 3iyfB1 TYR 124 HD2 0.12 -0.21 -0.11 -0.04 7.15 6.91 3iyfB1 TYR 124 HE2 0.07 -0.20 0.06 -0.04 6.85 6.74 3iyfB1 GLN 125 H 0.07 0.34 -0.45 -0.55 8.47 7.88 3iyfB1 GLN 125 HA -0.02 0.07 0.33 -0.75 4.36 3.99 3iyfB1 GLN 125 HB2 0.01 -0.01 -0.21 -0.04 2.15 1.89 3iyfB1 GLN 125 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 3iyfB1 GLN 125 HG2 0.03 0.02 -0.13 -0.04 2.40 2.28 3iyfB1 GLN 125 HG3 0.01 -0.24 -0.09 -0.04 2.39 2.03 3iyfB1 GLN 125 HE21 0.01 -0.05 -0.19 -0.04 6.97 6.69 3iyfB1 GLN 125 HE22 0.01 0.01 -0.17 -0.04 7.69 7.51 3iyfB1 ALA 126 H 0.01 0.22 0.01 -0.55 8.40 8.09 3iyfB1 ALA 126 HA -0.02 0.04 0.56 -0.75 4.34 4.16 3iyfB1 ALA 126 HB3 0.07 0.07 0.18 -0.04 1.41 1.68 3iyfB1 ALA 127 H -0.12 0.41 -0.28 -0.55 8.40 7.86 3iyfB1 ALA 127 HA -0.22 0.06 0.30 -0.75 4.34 3.73 3iyfB1 ALA 127 HB3 -0.34 0.02 0.09 -0.04 1.41 1.14 3iyfB1 ALA 128 H -0.21 0.10 -0.52 -0.55 8.40 7.23 3iyfB1 ALA 128 HA -0.19 0.11 0.75 -0.75 4.34 4.25 3iyfB1 ALA 128 HB3 -0.11 0.04 0.02 -0.04 1.41 1.32 3iyfB1 GLN 129 H -0.11 0.25 -0.23 -0.55 8.47 7.84 3iyfB1 GLN 129 HA -0.06 0.16 0.15 -0.75 4.36 3.86 3iyfB1 GLN 129 HB2 -0.05 0.07 0.22 -0.04 2.15 2.35 3iyfB1 GLN 129 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 3iyfB1 GLN 129 HG2 -0.03 -0.02 0.08 -0.04 2.40 2.39 3iyfB1 GLN 129 HG3 -0.03 0.05 0.16 -0.04 2.39 2.53 3iyfB1 GLN 129 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 3iyfB1 GLN 129 HE22 -0.02 -0.01 0.04 -0.04 7.69 7.65 3iyfB1 LYS 130 H -0.17 0.55 0.09 -0.55 8.42 8.33 3iyfB1 LYS 130 HA -0.18 0.11 0.51 -0.75 4.32 4.01 3iyfB1 LYS 130 HB2 -0.41 0.06 0.15 -0.04 1.87 1.63 3iyfB1 LYS 130 HB3 -0.54 0.03 0.17 -0.04 1.79 1.41 3iyfB1 LYS 130 HG2 -0.29 -0.09 0.14 -0.04 1.46 1.17 3iyfB1 LYS 130 HG3 -0.38 0.02 0.07 -0.04 1.46 1.13 3iyfB1 LYS 130 HD2 -1.57 0.04 -0.01 -0.04 1.69 0.11 3iyfB1 LYS 130 HD3 -0.79 -0.01 -0.05 -0.04 1.68 0.79 3iyfB1 LYS 130 HE2 -0.18 -0.07 -0.11 -0.04 2.99 2.59 3iyfB1 LYS 130 HE3 -0.14 0.02 -0.05 -0.04 2.99 2.78 3iyfB1 ALA 131 H -0.18 0.11 -0.41 -0.55 8.40 7.38 3iyfB1 ALA 131 HA -0.11 0.09 0.09 -0.75 4.34 3.65 3iyfB1 ALA 131 HB3 -0.08 0.05 0.00 -0.04 1.41 1.35 3iyfB1 GLN 132 H -0.08 0.13 -0.65 -0.55 8.47 7.33 3iyfB1 GLN 132 HA -0.03 0.04 0.47 -0.75 4.36 4.09 3iyfB1 GLN 132 HB2 -0.05 0.29 -0.14 -0.04 2.15 2.21 3iyfB1 GLN 132 HB3 -0.03 -0.02 -0.45 -0.04 2.02 1.48 3iyfB1 GLN 132 HG2 -0.03 0.13 0.02 -0.04 2.40 2.47 3iyfB1 GLN 132 HG3 -0.02 -0.02 -0.03 -0.04 2.39 2.27 3iyfB1 GLN 132 HE21 -0.01 -0.04 0.05 -0.04 6.97 6.93 3iyfB1 GLN 132 HE22 -0.02 0.15 0.02 -0.04 7.69 7.80 3iyfB1 GLU 133 H -0.08 0.37 -0.21 -0.55 8.60 8.14 3iyfB1 GLU 133 HA -0.04 0.16 0.95 -0.75 4.29 4.61 3iyfB1 GLU 133 HB2 -0.08 0.11 0.12 -0.04 2.09 2.20 3iyfB1 GLU 133 HB3 -0.04 -0.04 0.11 -0.04 1.99 1.97 3iyfB1 GLU 133 HG2 -0.04 -0.02 0.00 -0.04 2.34 2.24 3iyfB1 GLU 133 HG3 -0.06 0.19 0.00 -0.04 2.34 2.43 3iyfB1 LEU 134 H -0.07 0.23 -0.11 -0.55 8.37 7.87 3iyfB1 LEU 134 HA -0.03 0.13 0.80 -0.75 4.35 4.49 3iyfB1 LEU 134 HB2 -0.06 0.01 0.03 -0.04 1.64 1.58 3iyfB1 LEU 134 HB3 -0.04 -0.02 0.01 -0.04 1.64 1.54 3iyfB1 LEU 134 HG -0.11 0.23 -0.06 -0.04 1.64 1.66 3iyfB1 LEU 134 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 3iyfB1 LEU 134 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 3iyfB1 LEU 135 H -0.04 0.53 0.01 -0.55 8.37 8.33 3iyfB1 LEU 135 HA -0.02 0.04 0.47 -0.75 4.35 4.08 3iyfB1 LEU 135 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 3iyfB1 LEU 135 HB3 -0.01 -0.02 -0.30 -0.04 1.64 1.27 3iyfB1 LEU 135 HG -0.02 -0.02 0.02 -0.04 1.64 1.57 3iyfB1 LEU 135 HD13 -0.01 0.04 0.05 -0.04 0.93 0.97 3iyfB1 LEU 135 HD23 -0.01 -0.02 -0.04 -0.04 0.89 0.78 3iyfB1 LYS 136 H -0.02 0.34 -0.17 -0.55 8.42 8.02 3iyfB1 LYS 136 HA -0.01 0.08 -1.08 -0.75 4.32 2.55 3iyfB1 LYS 136 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.88 3iyfB1 LYS 136 HB3 -0.01 -0.03 0.21 -0.04 1.79 1.91 3iyfB1 LYS 136 HG2 -0.02 0.23 0.11 -0.04 1.46 1.75 3iyfB1 LYS 136 HG3 -0.02 0.00 -0.02 -0.04 1.46 1.39 3iyfB1 LYS 136 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3iyfB1 LYS 136 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 3iyfB1 LYS 136 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3iyfB1 LYS 136 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3iyfB1 THR 137 H -0.01 0.30 -0.25 -0.55 8.28 7.77 3iyfB1 THR 137 HA -0.00 0.13 0.50 -0.75 4.39 4.26 3iyfB1 THR 137 HB 0.00 -0.05 0.17 -0.04 4.32 4.41 3iyfB1 THR 137 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 3iyfB1 ILE 138 H -0.00 0.14 0.01 -0.55 8.25 7.85 3iyfB1 ILE 138 HA 0.03 0.12 0.50 -0.75 4.18 4.08 3iyfB1 ILE 138 HB 0.04 0.03 -0.04 -0.04 1.89 1.88 3iyfB1 ILE 138 HG12 -0.00 -0.15 -0.18 -0.04 1.49 1.12 3iyfB1 ILE 138 HG13 0.01 -0.04 -0.29 -0.04 1.21 0.84 3iyfB1 ILE 138 HG23 -0.02 0.00 0.00 -0.04 0.93 0.87 3iyfB1 ILE 138 HD13 -0.03 -0.02 0.06 -0.04 0.88 0.86 3iyfB1 ALA 139 H 0.00 0.19 -0.05 -0.55 8.40 8.00 3iyfB1 ALA 139 HA 0.01 0.13 0.22 -0.75 4.34 3.95 3iyfB1 ALA 139 HB3 0.00 0.03 -0.01 -0.04 1.41 1.39 3iyfB1 CYS 140 H 0.01 0.37 -0.09 -0.55 8.50 8.24 3iyfB1 CYS 140 HA 0.01 0.03 0.08 -0.75 4.58 3.94 3iyfB1 CYS 140 HB2 0.01 0.00 -0.10 -0.04 2.97 2.84 3iyfB1 CYS 140 HB3 0.02 0.00 -0.10 -0.04 2.97 2.85 3iyfB1 GLU 141 H 0.00 0.11 -0.06 -0.55 8.60 8.11 3iyfB1 GLU 141 HA 0.00 0.03 -1.36 -0.75 4.29 2.21 3iyfB1 GLU 141 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 3iyfB1 GLU 141 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 3iyfB1 GLU 141 HG2 0.00 -0.01 -0.07 -0.04 2.34 2.22 3iyfB1 GLU 141 HG3 0.00 -0.00 0.02 -0.04 2.34 2.32 3iyfB1 VAL 142 H 0.00 0.59 0.15 -0.55 8.24 8.43 3iyfB1 VAL 142 HA 0.00 -0.09 -0.08 -0.75 4.13 3.21 3iyfB1 VAL 142 HB 0.00 0.30 0.56 -0.04 2.12 2.95 3iyfB1 VAL 142 HG13 0.00 0.01 -0.09 -0.04 0.97 0.85 3iyfB1 VAL 142 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 3iyfB1 GLY 143 H 0.00 0.04 0.09 -0.55 8.43 8.01 3iyfB1 GLY 143 HA2 0.00 0.05 0.47 -0.51 4.01 4.03 3iyfB1 GLY 143 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 3iyfB1 ALA 144 H 0.00 0.09 0.18 -0.55 8.40 8.13 3iyfB1 ALA 144 HA -0.00 0.50 0.72 -0.75 4.34 4.81 3iyfB1 ALA 144 HB3 -0.00 -0.06 0.04 -0.04 1.41 1.35 3iyfB1 GLN 145 H -0.00 0.03 -0.02 -0.55 8.47 7.93 3iyfB1 GLN 145 HA -0.00 0.37 1.03 -0.75 4.36 5.00 3iyfB1 GLN 145 HB2 -0.00 0.01 0.14 -0.04 2.15 2.27 3iyfB1 GLN 145 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 3iyfB1 GLN 145 HG2 -0.00 -0.02 0.04 -0.04 2.40 2.38 3iyfB1 GLN 145 HG3 -0.00 -0.09 -0.10 -0.04 2.39 2.15 3iyfB1 GLN 145 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 3iyfB1 GLN 145 HE22 -0.00 -0.07 -0.06 -0.04 7.69 7.52 3iyfB1 ASP 146 H -0.00 -0.03 -0.29 -0.55 8.40 7.53 3iyfB1 ASP 146 HA 0.00 -0.01 0.39 -0.75 4.63 4.26 3iyfB1 ASP 146 HB2 0.00 -0.04 -0.00 -0.04 2.71 2.63 3iyfB1 ASP 146 HB3 0.00 0.04 -0.14 -0.04 2.70 2.56 3iyfB1 LYS 147 H 0.00 0.10 0.14 -0.55 8.42 8.11 3iyfB1 LYS 147 HA 0.00 0.34 0.67 -0.75 4.32 4.58 3iyfB1 LYS 147 HB2 -0.00 0.14 0.03 -0.04 1.87 2.00 3iyfB1 LYS 147 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.73 3iyfB1 LYS 147 HG2 0.00 -0.06 0.16 -0.04 1.46 1.52 3iyfB1 LYS 147 HG3 -0.00 0.06 -0.00 -0.04 1.46 1.47 3iyfB1 LYS 147 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 3iyfB1 LYS 147 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 3iyfB1 LYS 147 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 3iyfB1 LYS 147 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3iyfB1 GLU 148 H 0.00 0.09 0.09 -0.55 8.60 8.23 3iyfB1 GLU 148 HA 0.00 0.38 1.28 -0.75 4.29 5.20 3iyfB1 GLU 148 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 3iyfB1 GLU 148 HB3 0.00 -0.00 0.08 -0.04 1.99 2.03 3iyfB1 GLU 148 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 3iyfB1 GLU 148 HG3 0.00 -0.02 0.17 -0.04 2.34 2.45 3iyfB1 ILE 149 H 0.00 0.15 0.01 -0.55 8.25 7.86 3iyfB1 ILE 149 HA 0.00 0.07 0.71 -0.75 4.18 4.21 3iyfB1 ILE 149 HB 0.00 0.06 -0.01 -0.04 1.89 1.91 3iyfB1 ILE 149 HG12 0.00 -0.01 0.01 -0.04 1.49 1.45 3iyfB1 ILE 149 HG13 0.00 -0.12 -0.01 -0.04 1.21 1.04 3iyfB1 ILE 149 HG23 0.00 0.00 0.02 -0.04 0.93 0.91 3iyfB1 ILE 149 HD13 0.00 0.04 -0.13 -0.04 0.88 0.76 3iyfB1 LEU 150 H 0.00 0.22 -0.09 -0.55 8.37 7.96 3iyfB1 LEU 150 HA 0.00 0.13 0.55 -0.75 4.35 4.28 3iyfB1 LEU 150 HB2 0.00 0.03 -0.04 -0.04 1.64 1.59 3iyfB1 LEU 150 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 3iyfB1 LEU 150 HG -0.00 -0.07 0.07 -0.04 1.64 1.60 3iyfB1 LEU 150 HD13 -0.00 0.01 0.03 -0.04 0.93 0.93 3iyfB1 LEU 150 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 3iyfB1 THR 151 H 0.00 0.05 -0.57 -0.55 8.28 7.21 3iyfB1 THR 151 HA 0.00 0.29 0.25 -0.75 4.39 4.18 3iyfB1 THR 151 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 3iyfB1 THR 151 HG23 0.00 0.11 -0.07 -0.04 1.22 1.22 3iyfB1 LYS 152 H 0.00 0.06 -0.25 -0.55 8.42 7.68 3iyfB1 LYS 152 HA 0.01 0.29 0.78 -0.75 4.32 4.65 3iyfB1 LYS 152 HB2 0.01 -0.01 0.20 -0.04 1.87 2.03 3iyfB1 LYS 152 HB3 0.01 -0.03 -0.16 -0.04 1.79 1.57 3iyfB1 LYS 152 HG2 0.01 0.30 0.37 -0.04 1.46 2.10 3iyfB1 LYS 152 HG3 0.01 0.04 0.13 -0.04 1.46 1.60 3iyfB1 LYS 152 HD2 0.01 -0.02 0.05 -0.04 1.69 1.68 3iyfB1 LYS 152 HD3 0.01 -0.18 0.08 -0.04 1.68 1.55 3iyfB1 LYS 152 HE2 0.01 0.18 0.08 -0.04 2.99 3.21 3iyfB1 LYS 152 HE3 0.00 0.09 0.05 -0.04 2.99 3.10 3iyfB1 ILE 153 H 0.00 0.50 0.05 -0.55 8.25 8.25 3iyfB1 ILE 153 HA 0.01 0.16 0.73 -0.75 4.18 4.32 3iyfB1 ILE 153 HB 0.00 0.03 -0.21 -0.04 1.89 1.67 3iyfB1 ILE 153 HG12 0.00 -0.06 0.07 -0.04 1.49 1.47 3iyfB1 ILE 153 HG13 0.00 0.10 -0.00 -0.04 1.21 1.27 3iyfB1 ILE 153 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3iyfB1 ILE 153 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 3iyfB1 ALA 154 H 0.00 0.23 -0.36 -0.55 8.40 7.73 3iyfB1 ALA 154 HA 0.00 0.12 0.86 -0.75 4.34 4.57 3iyfB1 ALA 154 HB3 0.00 0.06 0.08 -0.04 1.41 1.51 3iyfB1 MET 155 H 0.01 0.00 0.09 -0.55 8.47 8.02 3iyfB1 MET 155 HA 0.01 0.00 0.49 -0.75 4.52 4.26 3iyfB1 MET 155 HB2 0.01 -0.12 0.04 -0.04 2.15 2.04 3iyfB1 MET 155 HB3 0.01 0.13 0.11 -0.04 2.03 2.24 3iyfB1 MET 155 HG2 0.01 0.15 0.08 -0.04 2.63 2.84 3iyfB1 MET 155 HG3 0.02 -0.12 -0.16 -0.04 2.56 2.26 3iyfB1 MET 155 HE3 0.01 0.07 -0.04 -0.04 2.10 2.10 3iyfB1 THR 156 H 0.01 0.61 0.05 -0.55 8.28 8.41 3iyfB1 THR 156 HA 0.01 0.06 0.77 -0.75 4.39 4.47 3iyfB1 THR 156 HB 0.01 0.42 -0.17 -0.04 4.32 4.53 3iyfB1 THR 156 HG23 0.01 -0.05 -0.16 -0.04 1.22 0.97 3iyfB1 SER 157 H 0.01 0.11 -0.46 -0.55 8.46 7.57 3iyfB1 SER 157 HA 0.00 0.16 0.91 -0.75 4.49 4.81 3iyfB1 SER 157 HB2 0.00 0.30 0.15 -0.04 3.95 4.35 3iyfB1 SER 157 HB3 0.00 0.04 -0.02 -0.04 3.93 3.90 3iyfB1 ILE 158 H 0.01 0.21 -0.20 -0.55 8.25 7.71 3iyfB1 ILE 158 HA 0.01 0.15 0.23 -0.75 4.18 3.81 3iyfB1 ILE 158 HB 0.01 -0.08 0.25 -0.04 1.89 2.03 3iyfB1 ILE 158 HG12 0.01 0.17 0.21 -0.04 1.49 1.84 3iyfB1 ILE 158 HG13 0.01 -0.06 0.34 -0.04 1.21 1.46 3iyfB1 ILE 158 HG23 0.01 -0.07 0.16 -0.04 0.93 0.98 3iyfB1 ILE 158 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 3iyfB1 THR 159 H 0.01 0.25 -0.35 -0.55 8.28 7.64 3iyfB1 THR 159 HA 0.03 0.04 0.77 -0.75 4.39 4.47 3iyfB1 THR 159 HB 0.02 0.08 -0.17 -0.04 4.32 4.20 3iyfB1 THR 159 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 3iyfB1 GLY 160 H 0.03 0.13 0.15 -0.55 8.43 8.20 3iyfB1 GLY 160 HA2 0.02 0.07 -0.13 -0.51 4.01 3.47 3iyfB1 GLY 160 HA3 0.01 0.16 0.43 -0.51 4.01 4.09 3iyfB1 LYS 161 H 0.01 0.28 0.17 -0.55 8.42 8.33 3iyfB1 LYS 161 HA -0.01 0.10 -0.13 -0.75 4.32 3.53 3iyfB1 LYS 161 HB2 0.00 -0.01 -0.22 -0.04 1.87 1.60 3iyfB1 LYS 161 HB3 -0.00 -0.01 -0.07 -0.04 1.79 1.66 3iyfB1 LYS 161 HG2 -0.01 0.01 -0.23 -0.04 1.46 1.18 3iyfB1 LYS 161 HG3 -0.01 0.06 -0.49 -0.04 1.46 0.99 3iyfB1 LYS 161 HD2 -0.00 0.00 -0.20 -0.04 1.69 1.45 3iyfB1 LYS 161 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.54 3iyfB1 LYS 161 HE2 -0.01 -0.06 -0.10 -0.04 2.99 2.78 3iyfB1 LYS 161 HE3 -0.01 -0.01 -0.11 -0.04 2.99 2.83 3iyfB1 GLY 162 H -0.01 0.21 0.04 -0.55 8.43 8.12 3iyfB1 GLY 162 HA2 0.01 0.19 0.52 -0.51 4.01 4.21 3iyfB1 GLY 162 HA3 -0.00 0.04 0.37 -0.51 4.01 3.91 3iyfB1 ALA 163 H 0.01 -0.06 -0.78 -0.55 8.40 7.02 3iyfB1 ALA 163 HA 0.01 0.06 0.40 -0.75 4.34 4.06 3iyfB1 ALA 163 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 3iyfB1 GLU 164 H 0.01 0.26 0.06 -0.55 8.60 8.39 3iyfB1 GLU 164 HA 0.02 0.54 0.91 -0.75 4.29 5.00 3iyfB1 GLU 164 HB2 0.03 0.31 0.48 -0.04 2.09 2.86 3iyfB1 GLU 164 HB3 0.03 -0.22 0.36 -0.04 1.99 2.11 3iyfB1 GLU 164 HG2 0.05 0.02 0.03 -0.04 2.34 2.39 3iyfB1 GLU 164 HG3 0.03 0.02 -0.04 -0.04 2.34 2.32 3iyfB1 LYS 165 H 0.01 -0.01 -0.15 -0.55 8.42 7.71 3iyfB1 LYS 165 HA -0.00 0.00 0.66 -0.75 4.32 4.23 3iyfB1 LYS 165 HB2 0.00 -0.01 0.22 -0.04 1.87 2.05 3iyfB1 LYS 165 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 3iyfB1 LYS 165 HG2 0.00 0.06 0.09 -0.04 1.46 1.57 3iyfB1 LYS 165 HG3 -0.00 0.03 0.07 -0.04 1.46 1.51 3iyfB1 LYS 165 HD2 0.00 -0.08 -0.16 -0.04 1.69 1.41 3iyfB1 LYS 165 HD3 -0.01 0.06 0.01 -0.04 1.68 1.69 3iyfB1 LYS 165 HE2 -0.02 -0.01 0.08 -0.04 2.99 3.00 3iyfB1 LYS 165 HE3 -0.01 0.00 0.24 -0.04 2.99 3.18 3iyfB1 ALA 166 H 0.01 0.13 -0.02 -0.55 8.40 7.96 3iyfB1 ALA 166 HA 0.00 0.03 0.48 -0.75 4.34 4.10 3iyfB1 ALA 166 HB3 0.01 0.08 0.22 -0.04 1.41 1.67 3iyfB1 LYS 167 H 0.00 0.31 -1.38 -0.55 8.42 6.80 3iyfB1 LYS 167 HA 0.01 0.14 0.09 -0.75 4.32 3.81 3iyfB1 LYS 167 HB2 0.01 0.00 -0.09 -0.04 1.87 1.75 3iyfB1 LYS 167 HB3 0.01 0.14 0.10 -0.04 1.79 2.00 3iyfB1 LYS 167 HG2 0.01 0.29 0.04 -0.04 1.46 1.75 3iyfB1 LYS 167 HG3 0.00 -0.26 -0.01 -0.04 1.46 1.16 3iyfB1 LYS 167 HD2 0.00 -0.05 0.01 -0.04 1.69 1.61 3iyfB1 LYS 167 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 3iyfB1 LYS 167 HE2 0.01 0.04 0.09 -0.04 2.99 3.09 3iyfB1 LYS 167 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 3iyfB1 GLU 168 H 0.00 0.14 -0.35 -0.55 8.60 7.85 3iyfB1 GLU 168 HA 0.00 0.16 0.45 -0.75 4.29 4.14 3iyfB1 GLU 168 HB2 0.00 0.07 0.09 -0.04 2.09 2.21 3iyfB1 GLU 168 HB3 0.00 -0.01 0.12 -0.04 1.99 2.05 3iyfB1 GLU 168 HG2 0.00 0.02 -0.25 -0.04 2.34 2.08 3iyfB1 GLU 168 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 3iyfB1 LYS 169 H 0.00 0.06 -0.17 -0.55 8.42 7.76 3iyfB1 LYS 169 HA 0.00 0.12 0.61 -0.75 4.32 4.31 3iyfB1 LYS 169 HB2 0.00 -0.08 0.01 -0.04 1.87 1.76 3iyfB1 LYS 169 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 3iyfB1 LYS 169 HG2 0.01 -0.13 0.06 -0.04 1.46 1.36 3iyfB1 LYS 169 HG3 0.01 0.08 0.09 -0.04 1.46 1.59 3iyfB1 LYS 169 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 3iyfB1 LYS 169 HD3 0.00 -0.10 0.04 -0.04 1.68 1.58 3iyfB1 LYS 169 HE2 0.00 -0.11 0.07 -0.04 2.99 2.91 3iyfB1 LYS 169 HE3 0.01 0.69 0.29 -0.04 2.99 3.93 3iyfB1 LEU 170 H 0.01 0.66 -0.00 -0.55 8.37 8.48 3iyfB1 LEU 170 HA 0.01 0.05 0.30 -0.75 4.35 3.95 3iyfB1 LEU 170 HB2 0.01 0.00 -0.05 -0.04 1.64 1.56 3iyfB1 LEU 170 HB3 0.01 0.05 -0.00 -0.04 1.64 1.65 3iyfB1 LEU 170 HG 0.01 0.11 0.04 -0.04 1.64 1.76 3iyfB1 LEU 170 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 3iyfB1 LEU 170 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3iyfB1 ALA 171 H 0.00 0.34 -0.39 -0.55 8.40 7.81 3iyfB1 ALA 171 HA 0.00 0.15 0.82 -0.75 4.34 4.55 3iyfB1 ALA 171 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 3iyfB1 GLU 172 H 0.00 0.29 -0.19 -0.55 8.60 8.16 3iyfB1 GLU 172 HA 0.00 0.08 0.72 -0.75 4.29 4.34 3iyfB1 GLU 172 HB2 0.00 0.14 0.12 -0.04 2.09 2.31 3iyfB1 GLU 172 HB3 0.00 0.03 -0.02 -0.04 1.99 1.96 3iyfB1 GLU 172 HG2 0.00 -0.02 -0.05 -0.04 2.34 2.24 3iyfB1 GLU 172 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33 3iyfB1 ILE 173 H 0.00 0.46 0.12 -0.55 8.25 8.28 3iyfB1 ILE 173 HA 0.00 0.08 0.61 -0.75 4.18 4.12 3iyfB1 ILE 173 HB 0.01 -0.01 -0.17 -0.04 1.89 1.67 3iyfB1 ILE 173 HG12 0.00 0.00 0.06 -0.04 1.49 1.52 3iyfB1 ILE 173 HG13 0.00 0.03 -0.28 -0.04 1.21 0.92 3iyfB1 ILE 173 HG23 0.01 0.03 0.02 -0.04 0.93 0.94 3iyfB1 ILE 173 HD13 0.01 0.03 -0.23 -0.04 0.88 0.65 3iyfB1 ILE 174 H 0.00 0.16 -0.43 -0.55 8.25 7.43 3iyfB1 ILE 174 HA -0.00 0.14 0.63 -0.75 4.18 4.19 3iyfB1 ILE 174 HB -0.00 -0.02 -0.04 -0.04 1.89 1.79 3iyfB1 ILE 174 HG12 0.00 -0.12 -0.02 -0.04 1.49 1.32 3iyfB1 ILE 174 HG13 -0.00 -0.01 -0.12 -0.04 1.21 1.04 3iyfB1 ILE 174 HG23 0.00 0.03 0.10 -0.04 0.93 1.02 3iyfB1 ILE 174 HD13 0.00 0.06 0.16 -0.04 0.88 1.06 3iyfB1 VAL 175 H -0.00 0.29 -0.31 -0.55 8.24 7.67 3iyfB1 VAL 175 HA -0.00 0.03 0.11 -0.75 4.13 3.51 3iyfB1 VAL 175 HB -0.00 0.15 0.14 -0.04 2.12 2.37 3iyfB1 VAL 175 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.91 3iyfB1 VAL 175 HG23 -0.00 -0.02 0.04 -0.04 0.95 0.93 3iyfB1 GLU 176 H -0.00 0.31 -0.42 -0.55 8.60 7.95 3iyfB1 GLU 176 HA -0.01 0.08 0.44 -0.75 4.29 4.05 3iyfB1 GLU 176 HB2 -0.00 0.04 -0.04 -0.04 2.09 2.05 3iyfB1 GLU 176 HB3 -0.00 0.01 -0.13 -0.04 1.99 1.83 3iyfB1 GLU 176 HG2 -0.00 -0.02 -0.08 -0.04 2.34 2.20 3iyfB1 GLU 176 HG3 -0.00 0.09 0.00 -0.04 2.34 2.39 3iyfB1 ALA 177 H -0.00 0.21 -0.64 -0.55 8.40 7.42 3iyfB1 ALA 177 HA -0.01 0.16 0.73 -0.75 4.34 4.46 3iyfB1 ALA 177 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.50 3iyfB1 VAL 178 H -0.01 0.54 -0.03 -0.55 8.24 8.20 3iyfB1 VAL 178 HA -0.01 0.09 0.28 -0.75 4.13 3.73 3iyfB1 VAL 178 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 3iyfB1 VAL 178 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3iyfB1 VAL 178 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 3iyfB1 SER 179 H -0.01 0.43 -0.04 -0.55 8.46 8.29 3iyfB1 SER 179 HA -0.01 0.05 0.55 -0.75 4.49 4.33 3iyfB1 SER 179 HB2 -0.01 0.09 0.05 -0.04 3.95 4.05 3iyfB1 SER 179 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.92 3iyfB1 ALA 180 H -0.02 0.11 -0.51 -0.55 8.40 7.43 3iyfB1 ALA 180 HA -0.04 0.00 0.51 -0.75 4.34 4.06 3iyfB1 ALA 180 HB3 -0.03 0.05 0.06 -0.04 1.41 1.46 3iyfB1 VAL 181 H -0.02 0.17 -0.08 -0.55 8.24 7.76 3iyfB1 VAL 181 HA -0.04 0.36 0.30 -0.75 4.13 4.00 3iyfB1 VAL 181 HB -0.02 -0.19 -0.14 -0.04 2.12 1.74 3iyfB1 VAL 181 HG13 -0.02 0.26 0.09 -0.04 0.97 1.26 3iyfB1 VAL 181 HG23 -0.01 -0.03 0.04 -0.04 0.95 0.91 3iyfB1 VAL 182 H -0.02 0.28 -0.11 -0.55 8.24 7.85 3iyfB1 VAL 182 HA -0.01 -0.04 0.26 -0.75 4.13 3.59 3iyfB1 VAL 182 HB -0.01 -0.03 -0.00 -0.04 2.12 2.03 3iyfB1 VAL 182 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 3iyfB1 VAL 182 HG23 -0.00 0.05 -0.14 -0.04 0.95 0.81 3iyfB1 ASP 183 H -0.00 0.11 0.27 -0.55 8.40 8.23 3iyfB1 ASP 183 HA 0.00 0.03 0.22 -0.75 4.63 4.13 3iyfB1 ASP 183 HB2 0.01 -0.06 0.15 -0.04 2.71 2.78 3iyfB1 ASP 183 HB3 0.01 0.12 0.22 -0.04 2.70 3.00 3iyfB1 ASP 184 H 0.00 0.12 0.03 -0.55 8.40 8.01 3iyfB1 ASP 184 HA 0.00 -0.04 0.24 -0.75 4.63 4.09 3iyfB1 ASP 184 HB2 0.01 -0.06 -0.08 -0.04 2.71 2.53 3iyfB1 ASP 184 HB3 0.00 0.11 -0.40 -0.04 2.70 2.37 3iyfB1 GLU 185 H 0.00 0.00 -0.08 -0.55 8.60 7.97 3iyfB1 GLU 185 HA -0.00 -0.07 0.22 -0.75 4.29 3.69 3iyfB1 GLU 185 HB2 -0.00 -0.01 0.10 -0.04 2.09 2.14 3iyfB1 GLU 185 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 3iyfB1 GLU 185 HG2 -0.00 0.12 -0.03 -0.04 2.34 2.39 3iyfB1 GLU 185 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 3iyfB1 GLY 186 H -0.00 0.01 -0.04 -0.55 8.43 7.85 3iyfB1 GLY 186 HA2 -0.00 -0.08 -0.06 -0.51 4.01 3.36 3iyfB1 GLY 186 HA3 -0.00 0.04 0.85 -0.51 4.01 4.39 3iyfB1 LYS 187 HA -0.00 0.04 0.33 -0.75 4.32 3.93 3iyfB1 LYS 187 HB2 0.00 0.16 0.25 -0.04 1.87 2.24 3iyfB1 LYS 187 HB3 0.00 0.09 0.02 -0.04 1.79 1.86 3iyfB1 LYS 187 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 3iyfB1 LYS 187 HG3 -0.00 -0.20 -0.14 -0.04 1.46 1.08 3iyfB1 LYS 187 HD2 0.00 0.09 0.07 -0.04 1.69 1.81 3iyfB1 LYS 187 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3iyfB1 LYS 187 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 3iyfB1 LYS 187 HE3 0.00 0.00 0.02 -0.04 2.99 2.97 3iyfB1 VAL 188 H -0.00 0.02 0.22 -0.55 8.24 7.93 3iyfB1 VAL 188 HA -0.00 0.08 0.35 -0.75 4.13 3.80 3iyfB1 VAL 188 HB -0.00 -0.09 -0.01 -0.04 2.12 1.97 3iyfB1 VAL 188 HG13 -0.01 0.02 -0.37 -0.04 0.97 0.57 3iyfB1 VAL 188 HG23 -0.00 0.06 -0.49 -0.04 0.95 0.47 3iyfB1 ASP 189 H -0.00 0.28 0.29 -0.55 8.40 8.42 3iyfB1 ASP 189 HA -0.00 -0.05 0.16 -0.75 4.63 3.98 3iyfB1 ASP 189 HB2 -0.00 0.14 0.11 -0.04 2.71 2.92 3iyfB1 ASP 189 HB3 -0.00 -0.11 0.01 -0.04 2.70 2.56 3iyfB1 LYS 190 H -0.00 -0.03 0.14 -0.55 8.42 7.97 3iyfB1 LYS 190 HA -0.01 0.21 -0.03 -0.75 4.32 3.73 3iyfB1 LYS 190 HB2 -0.00 -0.13 -0.02 -0.04 1.87 1.68 3iyfB1 LYS 190 HB3 -0.00 0.06 -0.19 -0.04 1.79 1.62 3iyfB1 LYS 190 HG2 -0.00 -0.09 -0.08 -0.04 1.46 1.25 3iyfB1 LYS 190 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3iyfB1 LYS 190 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 3iyfB1 LYS 190 HD3 -0.00 0.06 -0.09 -0.04 1.68 1.61 3iyfB1 LYS 190 HE2 -0.00 0.16 0.00 -0.04 2.99 3.11 3iyfB1 LYS 190 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.88 3iyfB1 ASP 191 H -0.01 0.00 0.15 -0.55 8.40 8.00 3iyfB1 ASP 191 HA -0.01 0.14 0.26 -0.75 4.63 4.27 3iyfB1 ASP 191 HB2 -0.01 0.04 0.12 -0.04 2.71 2.83 3iyfB1 ASP 191 HB3 -0.01 -0.06 0.17 -0.04 2.70 2.77 3iyfB1 LEU 192 H -0.01 0.04 -0.20 -0.55 8.37 7.65 3iyfB1 LEU 192 HA -0.01 0.17 -0.05 -0.75 4.35 3.70 3iyfB1 LEU 192 HB2 -0.02 -0.09 0.16 -0.04 1.64 1.65 3iyfB1 LEU 192 HB3 -0.01 0.06 0.06 -0.04 1.64 1.71 3iyfB1 LEU 192 HG -0.01 -0.03 -0.16 -0.04 1.64 1.41 3iyfB1 LEU 192 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 3iyfB1 LEU 192 HD23 -0.01 0.13 -0.29 -0.04 0.89 0.67 3iyfB1 ILE 193 H -0.01 0.34 -0.36 -0.55 8.25 7.67 3iyfB1 ILE 193 HA -0.02 0.36 1.05 -0.75 4.18 4.82 3iyfB1 ILE 193 HB -0.01 -0.02 0.19 -0.04 1.89 2.00 3iyfB1 ILE 193 HG12 -0.01 -0.06 -0.29 -0.04 1.49 1.09 3iyfB1 ILE 193 HG13 -0.01 0.10 0.04 -0.04 1.21 1.30 3iyfB1 ILE 193 HG23 -0.01 0.00 0.06 -0.04 0.93 0.94 3iyfB1 ILE 193 HD13 -0.01 -0.00 -0.19 -0.04 0.88 0.64 3iyfB1 LYS 194 H -0.02 0.24 -0.11 -0.55 8.42 7.97 3iyfB1 LYS 194 HA -0.02 0.10 0.71 -0.75 4.32 4.35 3iyfB1 LYS 194 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 3iyfB1 LYS 194 HB3 -0.04 -0.10 -0.05 -0.04 1.79 1.56 3iyfB1 LYS 194 HG2 -0.04 -0.10 -0.06 -0.04 1.46 1.22 3iyfB1 LYS 194 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 3iyfB1 LYS 194 HD2 -0.06 -0.01 -0.08 -0.04 1.69 1.50 3iyfB1 LYS 194 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.52 3iyfB1 LYS 194 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.85 3iyfB1 LYS 194 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.83 3iyfB1 ILE 195 H -0.02 0.08 0.05 -0.55 8.25 7.81 3iyfB1 ILE 195 HA -0.02 0.29 0.96 -0.75 4.18 4.66 3iyfB1 ILE 195 HB -0.00 -0.06 0.21 -0.04 1.89 2.00 3iyfB1 ILE 195 HG12 -0.01 -0.14 0.21 -0.04 1.49 1.50 3iyfB1 ILE 195 HG13 -0.01 -0.07 0.19 -0.04 1.21 1.29 3iyfB1 ILE 195 HG23 -0.01 0.06 -0.33 -0.04 0.93 0.61 3iyfB1 ILE 195 HD13 -0.01 0.06 0.08 -0.04 0.88 0.97 3iyfB1 GLU 196 H -0.03 0.27 -0.00 -0.55 8.60 8.30 3iyfB1 GLU 196 HA -0.03 0.03 0.15 -0.75 4.29 3.68 3iyfB1 GLU 196 HB2 -0.08 0.02 -0.03 -0.04 2.09 1.96 3iyfB1 GLU 196 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.82 3iyfB1 GLU 196 HG2 -0.13 0.04 -0.18 -0.04 2.34 2.03 3iyfB1 GLU 196 HG3 -0.06 -0.03 -0.30 -0.04 2.34 1.91 3iyfB1 LYS 197 H -0.02 0.12 0.19 -0.55 8.42 8.16 3iyfB1 LYS 197 HA 0.00 0.24 0.57 -0.75 4.32 4.38 3iyfB1 LYS 197 HB2 -0.00 -0.03 -0.00 -0.04 1.87 1.79 3iyfB1 LYS 197 HB3 0.00 -0.07 -0.22 -0.04 1.79 1.46 3iyfB1 LYS 197 HG2 0.00 -0.15 -0.02 -0.04 1.46 1.26 3iyfB1 LYS 197 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 3iyfB1 LYS 197 HD2 -0.01 -0.04 0.08 -0.04 1.69 1.68 3iyfB1 LYS 197 HD3 -0.00 0.02 0.09 -0.04 1.68 1.75 3iyfB1 LYS 197 HE2 -0.02 -0.07 0.17 -0.04 2.99 3.03 3iyfB1 LYS 197 HE3 -0.02 -0.00 0.09 -0.04 2.99 3.03 3iyfB1 LYS 198 H 0.01 0.62 0.22 -0.55 8.42 8.71 3iyfB1 LYS 198 HA 0.01 0.00 0.69 -0.75 4.32 4.27 3iyfB1 LYS 198 HB2 0.02 -0.04 -0.18 -0.04 1.87 1.63 3iyfB1 LYS 198 HB3 0.04 0.04 -0.12 -0.04 1.79 1.71 3iyfB1 LYS 198 HG2 -0.00 -0.05 -0.36 -0.04 1.46 1.01 3iyfB1 LYS 198 HG3 0.04 0.01 -0.17 -0.04 1.46 1.30 3iyfB1 LYS 198 HD2 0.02 0.04 -0.01 -0.04 1.69 1.69 3iyfB1 LYS 198 HD3 0.01 0.00 0.19 -0.04 1.68 1.84 3iyfB1 LYS 198 HE2 0.01 0.00 -0.07 -0.04 2.99 2.88 3iyfB1 LYS 198 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 3iyfB1 SER 199 H 0.01 0.12 0.12 -0.55 8.46 8.16 3iyfB1 SER 199 HA 0.01 0.18 0.51 -0.75 4.49 4.44 3iyfB1 SER 199 HB2 0.01 -0.02 -0.20 -0.04 3.95 3.70 3iyfB1 SER 199 HB3 0.00 -0.02 -0.09 -0.04 3.93 3.79 3iyfB1 GLY 200 H 0.01 0.12 0.11 -0.55 8.43 8.13 3iyfB1 GLY 200 HA2 0.01 -0.04 0.38 -0.51 4.01 3.85 3iyfB1 GLY 200 HA3 0.01 0.19 0.65 -0.51 4.01 4.36 3iyfB1 ALA 201 H 0.01 0.12 0.10 -0.55 8.40 8.08 3iyfB1 ALA 201 HA 0.01 0.03 -0.01 -0.75 4.34 3.62 3iyfB1 ALA 201 HB3 0.01 0.05 -0.17 -0.04 1.41 1.27 3iyfB1 SER 202 H 0.01 0.15 -0.18 -0.55 8.46 7.90 3iyfB1 SER 202 HA 0.01 0.02 -0.45 -0.75 4.49 3.31 3iyfB1 SER 202 HB2 0.01 0.29 0.02 -0.04 3.95 4.23 3iyfB1 SER 202 HB3 0.00 -0.05 0.18 -0.04 3.93 4.02 3iyfB1 ILE 203 H 0.01 0.17 0.05 -0.55 8.25 7.93 3iyfB1 ILE 203 HA 0.01 0.21 0.07 -0.75 4.18 3.71 3iyfB1 ILE 203 HB 0.00 0.08 0.18 -0.04 1.89 2.10 3iyfB1 ILE 203 HG12 0.00 -0.21 0.12 -0.04 1.49 1.36 3iyfB1 ILE 203 HG13 0.00 0.11 0.07 -0.04 1.21 1.35 3iyfB1 ILE 203 HG23 0.01 0.00 0.04 -0.04 0.93 0.93 3iyfB1 ILE 203 HD13 0.00 0.02 0.01 -0.04 0.88 0.87 3iyfB1 ASP 204 H 0.01 -0.06 -0.10 -0.55 8.40 7.70 3iyfB1 ASP 204 HA 0.01 0.11 -0.30 -0.75 4.63 3.70 3iyfB1 ASP 204 HB2 0.00 0.04 0.06 -0.04 2.71 2.78 3iyfB1 ASP 204 HB3 0.00 0.11 0.08 -0.04 2.70 2.85 3iyfB1 ASP 205 H 0.01 0.04 -0.09 -0.55 8.40 7.82 3iyfB1 ASP 205 HA 0.01 0.14 -0.05 -0.75 4.63 3.97 3iyfB1 ASP 205 HB2 0.01 -0.25 -0.19 -0.04 2.71 2.24 3iyfB1 ASP 205 HB3 0.02 0.07 -0.22 -0.04 2.70 2.52 3iyfB1 THR 206 H 0.01 -0.01 -0.17 -0.55 8.28 7.57 3iyfB1 THR 206 HA 0.02 -0.00 0.45 -0.75 4.39 4.11 3iyfB1 THR 206 HB 0.02 0.21 0.26 -0.04 4.32 4.77 3iyfB1 THR 206 HG23 0.01 -0.09 0.14 -0.04 1.22 1.25 3iyfB1 GLU 207 H 0.03 0.28 0.06 -0.55 8.60 8.43 3iyfB1 GLU 207 HA 0.02 0.13 0.67 -0.75 4.29 4.36 3iyfB1 GLU 207 HB2 0.03 -0.03 -0.30 -0.04 2.09 1.75 3iyfB1 GLU 207 HB3 0.03 0.06 -0.20 -0.04 1.99 1.84 3iyfB1 GLU 207 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 3iyfB1 GLU 207 HG3 0.07 -0.10 -0.20 -0.04 2.34 2.07 3iyfB1 LEU 208 H 0.02 0.16 0.10 -0.55 8.37 8.10 3iyfB1 LEU 208 HA 0.01 0.14 0.26 -0.75 4.35 4.01 3iyfB1 LEU 208 HB2 0.01 -0.08 0.02 -0.04 1.64 1.55 3iyfB1 LEU 208 HB3 0.01 -0.04 0.13 -0.04 1.64 1.70 3iyfB1 LEU 208 HG 0.00 0.02 -0.34 -0.04 1.64 1.28 3iyfB1 LEU 208 HD13 -0.00 0.06 -0.17 -0.04 0.93 0.78 3iyfB1 LEU 208 HD23 -0.00 0.03 -0.36 -0.04 0.89 0.52 3iyfB1 ILE 209 H 0.03 0.17 0.28 -0.55 8.25 8.19 3iyfB1 ILE 209 HA 0.04 0.04 0.31 -0.75 4.18 3.82 3iyfB1 ILE 209 HB 0.07 -0.07 0.17 -0.04 1.89 2.02 3iyfB1 ILE 209 HG12 0.03 0.09 0.19 -0.04 1.49 1.75 3iyfB1 ILE 209 HG13 0.01 -0.06 0.22 -0.04 1.21 1.34 3iyfB1 ILE 209 HG23 0.16 0.01 0.01 -0.04 0.93 1.05 3iyfB1 ILE 209 HD13 0.01 -0.03 -0.08 -0.04 0.88 0.74 3iyfB1 LYS 210 H 0.02 0.13 0.29 -0.55 8.42 8.30 3iyfB1 LYS 210 HA 0.01 -0.11 0.59 -0.75 4.32 4.05 3iyfB1 LYS 210 HB2 -0.01 0.05 0.16 -0.04 1.87 2.03 3iyfB1 LYS 210 HB3 -0.01 0.07 -0.13 -0.04 1.79 1.68 3iyfB1 LYS 210 HG2 0.00 0.05 -0.24 -0.04 1.46 1.23 3iyfB1 LYS 210 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 3iyfB1 LYS 210 HD2 -0.02 0.04 -0.08 -0.04 1.69 1.59 3iyfB1 LYS 210 HD3 -0.01 -0.02 -0.16 -0.04 1.68 1.45 3iyfB1 LYS 210 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.89 3iyfB1 LYS 210 HE3 -0.02 0.08 0.01 -0.04 2.99 3.02 3iyfB1 GLY 211 H -0.01 0.12 0.20 -0.55 8.43 8.20 3iyfB1 GLY 211 HA2 0.00 0.11 -0.35 -0.51 4.01 3.27 3iyfB1 GLY 211 HA3 0.01 -0.12 0.14 -0.51 4.01 3.53 3iyfB1 VAL 212 H -0.03 0.35 0.17 -0.55 8.24 8.19 3iyfB1 VAL 212 HA -0.06 0.03 -0.52 -0.75 4.13 2.82 3iyfB1 VAL 212 HB -0.10 -0.09 0.14 -0.04 2.12 2.03 3iyfB1 VAL 212 HG13 -0.13 -0.05 -0.40 -0.04 0.97 0.35 3iyfB1 VAL 212 HG23 -0.06 0.09 0.12 -0.04 0.95 1.06 3iyfB1 LEU 213 H -0.11 0.15 -0.06 -0.55 8.37 7.81 3iyfB1 LEU 213 HA -0.23 0.28 0.84 -0.75 4.35 4.49 3iyfB1 LEU 213 HB2 -0.22 -0.09 -0.01 -0.04 1.64 1.28 3iyfB1 LEU 213 HB3 -0.22 -0.04 0.08 -0.04 1.64 1.42 3iyfB1 LEU 213 HG -1.31 -0.03 -0.04 -0.04 1.64 0.22 3iyfB1 LEU 213 HD13 -0.39 -0.02 -0.07 -0.04 0.93 0.41 3iyfB1 LEU 213 HD23 -0.53 0.06 -0.22 -0.04 0.89 0.15 3iyfB1 VAL 214 H -0.13 0.38 0.20 -0.55 8.24 8.15 3iyfB1 VAL 214 HA -0.08 0.16 0.89 -0.75 4.13 4.34 3iyfB1 VAL 214 HB -0.03 -0.14 0.19 -0.04 2.12 2.10 3iyfB1 VAL 214 HG13 -0.17 0.02 -0.09 -0.04 0.97 0.68 3iyfB1 VAL 214 HG23 0.03 -0.02 0.04 -0.04 0.95 0.96 3iyfB1 ASP 215 H -0.03 0.09 0.16 -0.55 8.40 8.08 3iyfB1 ASP 215 HA -0.02 0.32 0.85 -0.75 4.63 5.02 3iyfB1 ASP 215 HB2 -0.03 -0.06 -0.01 -0.04 2.71 2.57 3iyfB1 ASP 215 HB3 -0.01 -0.04 0.19 -0.04 2.70 2.81 3iyfB1 LYS 216 H 0.04 0.05 -0.36 -0.55 8.42 7.59 3iyfB1 LYS 216 HA 0.03 0.40 1.17 -0.75 4.32 5.17 3iyfB1 LYS 216 HB2 0.08 -0.08 0.04 -0.04 1.87 1.87 3iyfB1 LYS 216 HB3 0.05 0.01 0.23 -0.04 1.79 2.04 3iyfB1 LYS 216 HG2 0.03 -0.16 -0.43 -0.04 1.46 0.86 3iyfB1 LYS 216 HG3 0.04 0.25 0.03 -0.04 1.46 1.74 3iyfB1 LYS 216 HD2 0.02 -0.14 0.06 -0.04 1.69 1.60 3iyfB1 LYS 216 HD3 0.02 0.22 -0.01 -0.04 1.68 1.87 3iyfB1 LYS 216 HE2 0.02 -0.03 0.06 -0.04 2.99 3.00 3iyfB1 LYS 216 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 3iyfB1 GLU 217 H 0.03 0.05 0.12 -0.55 8.60 8.26 3iyfB1 GLU 217 HA 0.04 0.11 0.40 -0.75 4.29 4.09 3iyfB1 GLU 217 HB2 0.02 -0.02 0.03 -0.04 2.09 2.08 3iyfB1 GLU 217 HB3 0.02 -0.02 0.08 -0.04 1.99 2.04 3iyfB1 GLU 217 HG2 0.04 -0.05 -0.18 -0.04 2.34 2.10 3iyfB1 GLU 217 HG3 0.03 0.09 -0.03 -0.04 2.34 2.39 3iyfB1 ARG 218 H 0.02 0.15 -0.04 -0.55 8.46 8.04 3iyfB1 ARG 218 HA -0.02 0.18 0.68 -0.75 4.34 4.42 3iyfB1 ARG 218 HB2 0.01 0.01 0.16 -0.04 1.90 2.03 3iyfB1 ARG 218 HB3 -0.01 0.14 0.13 -0.04 1.80 2.02 3iyfB1 ARG 218 HG2 -0.00 -0.01 -0.13 -0.04 1.67 1.49 3iyfB1 ARG 218 HG3 0.02 -0.06 -0.01 -0.04 1.67 1.58 3iyfB1 ARG 218 HD2 -0.00 0.16 0.00 -0.04 3.22 3.33 3iyfB1 ARG 218 HD3 -0.03 -0.07 -0.01 -0.04 3.22 3.07 3iyfB1 VAL 219 H -0.00 0.18 -0.13 -0.55 8.24 7.73 3iyfB1 VAL 219 HA 0.00 -0.02 0.36 -0.75 4.13 3.73 3iyfB1 VAL 219 HB -0.01 0.21 0.03 -0.04 2.12 2.30 3iyfB1 VAL 219 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.91 3iyfB1 VAL 219 HG23 0.00 -0.02 -0.14 -0.04 0.95 0.76 3iyfB1 SER 220 H -0.01 0.13 -0.06 -0.55 8.46 7.98 3iyfB1 SER 220 HA 0.01 0.13 0.38 -0.75 4.49 4.25 3iyfB1 SER 220 HB2 0.01 -0.08 -0.03 -0.04 3.95 3.81 3iyfB1 SER 220 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 3iyfB1 ALA 221 H 0.01 0.14 -0.05 -0.55 8.40 7.95 3iyfB1 ALA 221 HA 0.00 0.12 0.54 -0.75 4.34 4.24 3iyfB1 ALA 221 HB3 0.01 -0.01 0.00 -0.04 1.41 1.37 3iyfB1 GLN 222 H 0.01 -0.06 -0.24 -0.55 8.47 7.63 3iyfB1 GLN 222 HA -0.00 0.15 0.56 -0.75 4.36 4.31 3iyfB1 GLN 222 HB2 -0.02 -0.16 -0.28 -0.04 2.15 1.65 3iyfB1 GLN 222 HB3 -0.03 0.17 -0.40 -0.04 2.02 1.73 3iyfB1 GLN 222 HG2 0.04 -0.10 -0.08 -0.04 2.40 2.22 3iyfB1 GLN 222 HG3 0.05 -0.00 -0.08 -0.04 2.39 2.32 3iyfB1 GLN 222 HE21 0.02 0.02 -0.05 -0.04 6.97 6.91 3iyfB1 GLN 222 HE22 -0.03 0.00 -0.09 -0.04 7.69 7.53 3iyfB1 MET 223 H -0.02 -0.14 -0.23 -0.55 8.47 7.53 3iyfB1 MET 223 HA -0.02 0.09 0.19 -0.75 4.52 4.02 3iyfB1 MET 223 HB2 -0.02 0.06 -0.03 -0.04 2.15 2.12 3iyfB1 MET 223 HB3 -0.03 0.03 -0.30 -0.04 2.03 1.68 3iyfB1 MET 223 HG2 -0.03 0.56 -0.15 -0.04 2.63 2.98 3iyfB1 MET 223 HG3 -0.02 -0.17 -0.01 -0.04 2.56 2.32 3iyfB1 MET 223 HE3 -0.01 0.07 0.11 -0.04 2.10 2.22 3iyfB1 PRO 224 HA -0.01 0.01 0.79 -0.51 4.44 4.72 3iyfB1 PRO 224 HB2 -0.01 0.05 0.09 -0.04 2.28 2.37 3iyfB1 PRO 224 HB3 -0.01 -0.00 0.09 -0.04 2.02 2.06 3iyfB1 PRO 224 HG2 -0.01 0.01 0.06 -0.04 2.03 2.04 3iyfB1 PRO 224 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 3iyfB1 PRO 224 HD2 -0.02 0.00 0.07 -0.04 3.68 3.70 3iyfB1 PRO 224 HD3 -0.02 0.72 -0.00 -0.04 3.65 4.31 3iyfB1 LYS 225 H -0.00 0.17 0.09 -0.55 8.42 8.12 3iyfB1 LYS 225 HA 0.00 0.05 0.70 -0.75 4.32 4.32 3iyfB1 LYS 225 HB2 0.00 0.00 0.22 -0.04 1.87 2.05 3iyfB1 LYS 225 HB3 0.00 -0.03 0.29 -0.04 1.79 2.01 3iyfB1 LYS 225 HG2 0.00 0.01 0.10 -0.04 1.46 1.53 3iyfB1 LYS 225 HG3 0.01 -0.04 0.12 -0.04 1.46 1.51 3iyfB1 LYS 225 HD2 0.01 -0.10 0.10 -0.04 1.69 1.66 3iyfB1 LYS 225 HD3 0.00 0.25 -0.02 -0.04 1.68 1.88 3iyfB1 LYS 225 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 3iyfB1 LYS 225 HE3 0.01 -0.11 0.05 -0.04 2.99 2.90 3iyfB1 LYS 226 H 0.00 0.33 -0.51 -0.55 8.42 7.69 3iyfB1 LYS 226 HA 0.01 0.02 0.25 -0.75 4.32 3.85 3iyfB1 LYS 226 HB2 0.00 0.63 0.89 -0.04 1.87 3.35 3iyfB1 LYS 226 HB3 0.00 -0.05 0.12 -0.04 1.79 1.81 3iyfB1 LYS 226 HG2 0.00 0.05 -0.17 -0.04 1.46 1.31 3iyfB1 LYS 226 HG3 -0.00 -0.09 -0.08 -0.04 1.46 1.24 3iyfB1 LYS 226 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.59 3iyfB1 LYS 226 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.56 3iyfB1 LYS 226 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3iyfB1 LYS 226 HE3 -0.00 0.04 -0.14 -0.04 2.99 2.85 3iyfB1 VAL 227 H 0.02 0.41 0.21 -0.55 8.24 8.33 3iyfB1 VAL 227 HA 0.00 0.16 0.77 -0.75 4.13 4.30 3iyfB1 VAL 227 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 3iyfB1 VAL 227 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 3iyfB1 VAL 227 HG23 -0.00 0.02 -0.06 -0.04 0.95 0.86 3iyfB1 THR 228 H 0.01 0.13 0.06 -0.55 8.28 7.92 3iyfB1 THR 228 HA 0.01 0.17 0.40 -0.75 4.39 4.21 3iyfB1 THR 228 HB 0.01 -0.14 0.02 -0.04 4.32 4.17 3iyfB1 THR 228 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 3iyfB1 ASP 229 H 0.01 0.08 0.03 -0.55 8.40 7.97 3iyfB1 ASP 229 HA 0.02 0.14 0.26 -0.75 4.63 4.30 3iyfB1 ASP 229 HB2 0.01 -0.04 0.14 -0.04 2.71 2.77 3iyfB1 ASP 229 HB3 0.01 0.03 0.01 -0.04 2.70 2.72 3iyfB1 ALA 230 H 0.03 0.50 -0.42 -0.55 8.40 7.96 3iyfB1 ALA 230 HA 0.02 0.09 0.69 -0.75 4.34 4.38 3iyfB1 ALA 230 HB3 0.04 0.01 -0.21 -0.04 1.41 1.21 3iyfB1 LYS 231 H 0.02 0.11 -0.01 -0.55 8.42 7.99 3iyfB1 LYS 231 HA 0.03 0.37 0.44 -0.75 4.32 4.40 3iyfB1 LYS 231 HB2 0.01 0.00 0.11 -0.04 1.87 1.96 3iyfB1 LYS 231 HB3 0.02 -0.06 -0.04 -0.04 1.79 1.67 3iyfB1 LYS 231 HG2 0.01 0.03 -0.06 -0.04 1.46 1.39 3iyfB1 LYS 231 HG3 0.02 0.18 -0.13 -0.04 1.46 1.48 3iyfB1 LYS 231 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 3iyfB1 LYS 231 HD3 0.01 -0.02 -0.28 -0.04 1.68 1.35 3iyfB1 LYS 231 HE2 0.01 -0.01 0.08 -0.04 2.99 3.03 3iyfB1 LYS 231 HE3 0.01 0.18 0.09 -0.04 2.99 3.23 3iyfB1 ILE 232 H 0.06 0.24 -0.12 -0.55 8.25 7.88 3iyfB1 ILE 232 HA 0.08 0.18 0.63 -0.75 4.18 4.32 3iyfB1 ILE 232 HB 0.12 -0.04 -0.11 -0.04 1.89 1.81 3iyfB1 ILE 232 HG12 0.29 0.02 -0.15 -0.04 1.49 1.61 3iyfB1 ILE 232 HG13 0.16 -0.03 -0.21 -0.04 1.21 1.08 3iyfB1 ILE 232 HG23 0.33 -0.02 -0.42 -0.04 0.93 0.78 3iyfB1 ILE 232 HD13 0.09 0.02 -0.21 -0.04 0.88 0.73 3iyfB1 ALA 233 H 0.10 0.23 0.10 -0.55 8.40 8.28 3iyfB1 ALA 233 HA 0.05 0.12 -0.11 -0.75 4.34 3.65 3iyfB1 ALA 233 HB3 0.03 -0.00 0.01 -0.04 1.41 1.40 3iyfB1 LEU 234 H 0.05 0.24 0.21 -0.55 8.37 8.32 3iyfB1 LEU 234 HA 0.11 0.26 0.90 -0.75 4.35 4.87 3iyfB1 LEU 234 HB2 0.03 0.13 0.10 -0.04 1.64 1.87 3iyfB1 LEU 234 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 3iyfB1 LEU 234 HG 0.05 0.05 -0.03 -0.04 1.64 1.67 3iyfB1 LEU 234 HD13 0.00 0.01 -0.12 -0.04 0.93 0.79 3iyfB1 LEU 234 HD23 0.07 -0.01 -0.29 -0.04 0.89 0.62 3iyfB1 LEU 235 H 0.06 0.23 0.01 -0.55 8.37 8.12 3iyfB1 LEU 235 HA 0.03 0.14 0.75 -0.75 4.35 4.51 3iyfB1 LEU 235 HB2 0.04 0.06 -0.35 -0.04 1.64 1.34 3iyfB1 LEU 235 HB3 0.04 -0.03 0.10 -0.04 1.64 1.71 3iyfB1 LEU 235 HG 0.02 0.05 0.02 -0.04 1.64 1.69 3iyfB1 LEU 235 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 3iyfB1 LEU 235 HD23 0.02 -0.08 0.18 -0.04 0.89 0.96 3iyfB1 ASN 236 H 0.02 0.61 0.12 -0.55 8.53 8.74 3iyfB1 ASN 236 HA 0.03 -0.14 0.91 -0.75 4.76 4.81 3iyfB1 ASN 236 HB2 0.02 -0.10 0.12 -0.04 2.88 2.87 3iyfB1 ASN 236 HB3 0.02 0.17 0.09 -0.04 2.79 3.02 3iyfB1 ASN 236 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 3iyfB1 ASN 236 HD22 0.01 -0.01 -0.09 -0.04 7.74 7.61 3iyfB1 CYS 237 H 0.02 0.11 -0.25 -0.55 8.50 7.83 3iyfB1 CYS 237 HA 0.01 0.19 0.83 -0.75 4.58 4.86 3iyfB1 CYS 237 HB2 0.01 0.24 0.06 -0.04 2.97 3.23 3iyfB1 CYS 237 HB3 0.01 -0.40 0.62 -0.04 2.97 3.16 3iyfB1 ALA 238 H 0.02 0.18 0.10 -0.55 8.40 8.15 3iyfB1 ALA 238 HA 0.02 0.07 0.30 -0.75 4.34 3.97 3iyfB1 ALA 238 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 3iyfB1 ILE 239 H 0.02 0.46 0.07 -0.55 8.25 8.25 3iyfB1 ILE 239 HA 0.02 0.12 0.31 -0.75 4.18 3.87 3iyfB1 ILE 239 HB 0.02 0.00 0.10 -0.04 1.89 1.96 3iyfB1 ILE 239 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.33 3iyfB1 ILE 239 HG13 0.01 0.07 -0.16 -0.04 1.21 1.09 3iyfB1 ILE 239 HG23 0.02 0.01 0.11 -0.04 0.93 1.03 3iyfB1 ILE 239 HD13 0.02 0.03 -0.11 -0.04 0.88 0.78 3iyfB1 GLU 240 H 0.01 0.48 -0.42 -0.55 8.60 8.14 3iyfB1 GLU 240 HA 0.02 0.02 0.26 -0.75 4.29 3.83 3iyfB1 GLU 240 HB2 0.01 0.02 -0.18 -0.04 2.09 1.90 3iyfB1 GLU 240 HB3 0.01 -0.12 -0.24 -0.04 1.99 1.60 3iyfB1 GLU 240 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 3iyfB1 GLU 240 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 3iyfB1 GLU 241 H 0.02 0.13 0.08 -0.55 8.60 8.29 3iyfB1 GLU 241 HA 0.01 0.22 0.52 -0.75 4.29 4.28 3iyfB1 GLU 241 HB2 0.02 -0.05 -0.37 -0.04 2.09 1.64 3iyfB1 GLU 241 HB3 0.01 -0.00 -0.02 -0.04 1.99 1.94 3iyfB1 GLU 241 HG2 0.01 -0.06 -0.51 -0.04 2.34 1.75 3iyfB1 GLU 241 HG3 0.01 0.10 -0.19 -0.04 2.34 2.21 3iyfB1 THR 242 H 0.01 0.18 0.08 -0.55 8.28 7.99 3iyfB1 THR 242 HA 0.01 -0.02 0.86 -0.75 4.39 4.48 3iyfB1 THR 242 HB 0.01 0.00 0.06 -0.04 4.32 4.35 3iyfB1 THR 242 HG23 0.01 0.02 -0.01 -0.04 1.22 1.19 3iyfB1 ALA 243 H 0.02 0.10 0.08 -0.55 8.40 8.05 3iyfB1 ALA 243 HA 0.03 -0.01 0.13 -0.75 4.34 3.74 3iyfB1 ALA 243 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 3iyfB1 SER 244 H 0.06 0.09 0.08 -0.55 8.46 8.14 3iyfB1 SER 244 HA 0.03 0.35 0.23 -0.75 4.49 4.35 3iyfB1 SER 244 HB2 0.07 0.03 0.14 -0.04 3.95 4.14 3iyfB1 SER 244 HB3 0.04 0.03 -0.01 -0.04 3.93 3.94 3iyfB1 GLU 245 H 0.03 0.20 0.09 -0.55 8.60 8.37 3iyfB1 GLU 245 HA 0.01 0.02 0.47 -0.75 4.29 4.03 3iyfB1 GLU 245 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 3iyfB1 GLU 245 HB3 0.01 0.04 0.15 -0.04 1.99 2.15 3iyfB1 GLU 245 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 3iyfB1 GLU 245 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 3iyfB1 MET 246 H 0.01 0.23 -0.03 -0.55 8.47 8.13 3iyfB1 MET 246 HA 0.01 0.00 0.49 -0.75 4.52 4.26 3iyfB1 MET 246 HB2 0.00 0.03 0.13 -0.04 2.15 2.27 3iyfB1 MET 246 HB3 0.00 0.03 0.06 -0.04 2.03 2.09 3iyfB1 MET 246 HG2 0.01 -0.05 0.04 -0.04 2.63 2.58 3iyfB1 MET 246 HG3 0.01 0.03 -0.00 -0.04 2.56 2.55 3iyfB1 MET 246 HE3 0.01 0.00 0.01 -0.04 2.10 2.08 3iyfB1 LEU 247 H 0.03 0.22 -0.32 -0.55 8.37 7.77 3iyfB1 LEU 247 HA 0.03 0.09 0.55 -0.75 4.35 4.27 3iyfB1 LEU 247 HB2 0.04 -0.08 -0.10 -0.04 1.64 1.46 3iyfB1 LEU 247 HB3 0.08 0.11 -0.05 -0.04 1.64 1.73 3iyfB1 LEU 247 HG 0.09 -0.05 -0.07 -0.04 1.64 1.56 3iyfB1 LEU 247 HD13 0.05 -0.00 0.08 -0.04 0.93 1.02 3iyfB1 LEU 247 HD23 0.04 -0.05 0.09 -0.04 0.89 0.92 3iyfB1 LYS 248 H 0.02 0.74 0.10 -0.55 8.42 8.72 3iyfB1 LYS 248 HA -0.12 0.07 0.71 -0.75 4.32 4.22 3iyfB1 LYS 248 HB2 -0.08 -0.03 0.03 -0.04 1.87 1.75 3iyfB1 LYS 248 HB3 -0.08 0.09 0.10 -0.04 1.79 1.86 3iyfB1 LYS 248 HG2 -0.24 0.03 -0.10 -0.04 1.46 1.10 3iyfB1 LYS 248 HG3 -0.60 -0.06 0.08 -0.04 1.46 0.84 3iyfB1 LYS 248 HD2 -1.65 -0.01 -0.00 -0.04 1.69 -0.02 3iyfB1 LYS 248 HD3 -0.14 -0.03 -0.04 -0.04 1.68 1.42 3iyfB1 LYS 248 HE2 -0.40 0.03 -0.01 -0.04 2.99 2.57 3iyfB1 LYS 248 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 3iyfB1 ASP 249 H -0.03 0.32 -0.17 -0.55 8.40 7.97 3iyfB1 ASP 249 HA -0.06 0.09 0.23 -0.75 4.63 4.14 3iyfB1 ASP 249 HB2 -0.02 -0.04 -0.09 -0.04 2.71 2.51 3iyfB1 ASP 249 HB3 -0.02 0.06 -0.12 -0.04 2.70 2.58 3iyfB1 MET 250 H -0.01 0.18 -0.42 -0.55 8.47 7.67 3iyfB1 MET 250 HA -0.01 0.17 0.81 -0.75 4.52 4.73 3iyfB1 MET 250 HB2 0.01 0.03 -0.07 -0.04 2.15 2.07 3iyfB1 MET 250 HB3 0.00 0.00 -0.08 -0.04 2.03 1.92 3iyfB1 MET 250 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 3iyfB1 MET 250 HG3 -0.00 0.08 -0.03 -0.04 2.56 2.57 3iyfB1 MET 250 HE3 0.01 0.02 -0.07 -0.04 2.10 2.01 3iyfB1 VAL 251 H -0.03 0.18 -0.37 -0.55 8.24 7.47 3iyfB1 VAL 251 HA 0.00 0.14 0.76 -0.75 4.13 4.27 3iyfB1 VAL 251 HB -0.06 0.05 0.14 -0.04 2.12 2.21 3iyfB1 VAL 251 HG13 0.05 -0.01 0.03 -0.04 0.97 1.00 3iyfB1 VAL 251 HG23 0.11 0.03 0.20 -0.04 0.95 1.26 3iyfB1 ALA 252 H -0.10 0.56 0.08 -0.55 8.40 8.39 3iyfB1 ALA 252 HA -0.06 0.04 0.39 -0.75 4.34 3.97 3iyfB1 ALA 252 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.26 3iyfB1 GLU 253 H -0.03 0.12 -0.60 -0.55 8.60 7.54 3iyfB1 GLU 253 HA -0.02 0.12 0.66 -0.75 4.29 4.30 3iyfB1 GLU 253 HB2 -0.02 0.21 0.17 -0.04 2.09 2.40 3iyfB1 GLU 253 HB3 -0.01 0.11 -0.02 -0.04 1.99 2.03 3iyfB1 GLU 253 HG2 -0.01 -0.06 0.10 -0.04 2.34 2.33 3iyfB1 GLU 253 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 3iyfB1 ILE 254 H -0.01 0.30 -0.14 -0.55 8.25 7.85 3iyfB1 ILE 254 HA -0.00 0.06 0.61 -0.75 4.18 4.09 3iyfB1 ILE 254 HB -0.01 0.07 0.12 -0.04 1.89 2.04 3iyfB1 ILE 254 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 3iyfB1 ILE 254 HG13 -0.00 0.27 0.19 -0.04 1.21 1.63 3iyfB1 ILE 254 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.84 3iyfB1 ILE 254 HD13 0.00 -0.05 0.04 -0.04 0.88 0.83 3iyfB1 LYS 255 H -0.02 0.24 -0.13 -0.55 8.42 7.96 3iyfB1 LYS 255 HA -0.01 0.18 0.32 -0.75 4.32 4.05 3iyfB1 LYS 255 HB2 -0.02 0.02 -0.05 -0.04 1.87 1.78 3iyfB1 LYS 255 HB3 -0.02 -0.07 -0.15 -0.04 1.79 1.51 3iyfB1 LYS 255 HG2 -0.02 -0.04 -0.18 -0.04 1.46 1.18 3iyfB1 LYS 255 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.34 3iyfB1 LYS 255 HD2 -0.01 0.06 -0.03 -0.04 1.69 1.66 3iyfB1 LYS 255 HD3 -0.01 -0.06 -0.08 -0.04 1.68 1.48 3iyfB1 LYS 255 HE2 -0.01 0.18 0.06 -0.04 2.99 3.18 3iyfB1 LYS 255 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 3iyfB1 ALA 256 H -0.02 0.20 -0.16 -0.55 8.40 7.88 3iyfB1 ALA 256 HA -0.01 0.04 0.51 -0.75 4.34 4.12 3iyfB1 ALA 256 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 3iyfB1 SER 257 H -0.01 0.25 -0.32 -0.55 8.46 7.84 3iyfB1 SER 257 HA -0.00 0.11 0.54 -0.75 4.49 4.38 3iyfB1 SER 257 HB2 -0.00 0.21 0.15 -0.04 3.95 4.26 3iyfB1 SER 257 HB3 0.00 -0.15 0.18 -0.04 3.93 3.92 3iyfB1 GLY 258 H 0.00 -0.13 0.22 -0.55 8.43 7.97 3iyfB1 GLY 258 HA2 -0.00 0.11 -0.24 -0.51 4.01 3.37 3iyfB1 GLY 258 HA3 0.00 0.15 0.64 -0.51 4.01 4.30 3iyfB1 ALA 259 H 0.00 -0.15 0.22 -0.55 8.40 7.93 3iyfB1 ALA 259 HA 0.01 0.27 0.65 -0.75 4.34 4.51 3iyfB1 ALA 259 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 3iyfB1 ASN 260 H 0.00 0.19 0.27 -0.55 8.53 8.44 3iyfB1 ASN 260 HA -0.02 0.21 0.62 -0.75 4.76 4.82 3iyfB1 ASN 260 HB2 -0.01 0.11 0.14 -0.04 2.88 3.07 3iyfB1 ASN 260 HB3 -0.01 0.09 0.11 -0.04 2.79 2.94 3iyfB1 ASN 260 HD21 -0.00 -0.09 0.06 -0.04 7.03 6.96 3iyfB1 ASN 260 HD22 -0.01 0.11 0.09 -0.04 7.74 7.89 3iyfB1 VAL 261 H -0.01 0.30 0.07 -0.55 8.24 8.04 3iyfB1 VAL 261 HA -0.10 0.15 0.54 -0.75 4.13 3.96 3iyfB1 VAL 261 HB 0.03 -0.10 -0.10 -0.04 2.12 1.90 3iyfB1 VAL 261 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.66 3iyfB1 VAL 261 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3iyfB1 LEU 262 H -0.29 0.35 0.05 -0.55 8.37 7.93 3iyfB1 LEU 262 HA -0.00 0.21 0.77 -0.75 4.35 4.57 3iyfB1 LEU 262 HB2 -0.05 0.04 -0.30 -0.04 1.64 1.30 3iyfB1 LEU 262 HB3 -0.09 -0.01 0.13 -0.04 1.64 1.63 3iyfB1 LEU 262 HG 0.01 0.13 -0.01 -0.04 1.64 1.73 3iyfB1 LEU 262 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.85 3iyfB1 LEU 262 HD23 -0.02 -0.04 -0.16 -0.04 0.89 0.63 3iyfB1 PHE 263 H 0.19 0.59 0.24 -0.55 8.34 8.80 3iyfB1 PHE 263 HA 0.01 0.05 0.74 -0.75 4.62 4.66 3iyfB1 PHE 263 HB2 0.00 -0.01 0.06 -0.04 3.15 3.17 3iyfB1 PHE 263 HB3 0.00 -0.02 0.02 -0.04 3.06 3.03 3iyfB1 PHE 263 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.10 3iyfB1 PHE 263 HE2 0.01 -0.01 -0.12 -0.04 7.38 7.22 3iyfB1 PHE 263 HZ 0.02 0.07 -0.14 -0.04 7.32 7.22 3iyfB1 CYS 264 H 0.07 0.63 0.27 -0.55 8.50 8.93 3iyfB1 CYS 264 HA 0.06 0.57 1.10 -0.75 4.58 5.56 3iyfB1 CYS 264 HB2 0.03 -0.20 -0.00 -0.04 2.97 2.75 3iyfB1 CYS 264 HB3 0.03 -0.03 0.09 -0.04 2.97 3.02 3iyfB1 GLN 265 H 0.04 0.37 0.27 -0.55 8.47 8.60 3iyfB1 GLN 265 HA 0.03 0.23 -0.10 -0.75 4.36 3.77 3iyfB1 GLN 265 HB2 0.02 -0.08 0.13 -0.04 2.15 2.19 3iyfB1 GLN 265 HB3 0.02 0.28 0.27 -0.04 2.02 2.55 3iyfB1 GLN 265 HG2 0.01 0.01 0.07 -0.04 2.40 2.46 3iyfB1 GLN 265 HG3 0.02 -0.16 0.03 -0.04 2.39 2.24 3iyfB1 GLN 265 HE21 0.01 -0.01 0.02 -0.04 6.97 6.95 3iyfB1 GLN 265 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 3iyfB1 LYS 266 H 0.03 0.05 -0.47 -0.55 8.42 7.48 3iyfB1 LYS 266 HA 0.02 0.03 -0.02 -0.75 4.32 3.59 3iyfB1 LYS 266 HB2 0.02 -0.19 0.04 -0.04 1.87 1.69 3iyfB1 LYS 266 HB3 0.01 0.02 0.10 -0.04 1.79 1.89 3iyfB1 LYS 266 HG2 0.02 0.19 -0.22 -0.04 1.46 1.41 3iyfB1 LYS 266 HG3 0.01 -0.14 0.13 -0.04 1.46 1.43 3iyfB1 LYS 266 HD2 0.01 0.02 -0.00 -0.04 1.69 1.68 3iyfB1 LYS 266 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3iyfB1 LYS 266 HE2 0.01 -0.03 -0.11 -0.04 2.99 2.83 3iyfB1 LYS 266 HE3 0.01 0.17 -0.64 -0.04 2.99 2.49 3iyfB1 GLY 267 H 0.02 0.13 0.14 -0.55 8.43 8.17 3iyfB1 GLY 267 HA2 0.01 0.05 0.41 -0.51 4.01 3.97 3iyfB1 GLY 267 HA3 0.01 0.01 -0.00 -0.51 4.01 3.52 3iyfB1 ILE 268 H 0.01 0.45 0.14 -0.55 8.25 8.30 3iyfB1 ILE 268 HA 0.02 0.15 0.56 -0.75 4.18 4.15 3iyfB1 ILE 268 HB 0.01 -0.02 -0.03 -0.04 1.89 1.81 3iyfB1 ILE 268 HG12 0.01 0.20 -0.28 -0.04 1.49 1.38 3iyfB1 ILE 268 HG13 0.01 -0.10 -0.48 -0.04 1.21 0.59 3iyfB1 ILE 268 HG23 0.02 0.02 -0.01 -0.04 0.93 0.91 3iyfB1 ILE 268 HD13 -0.01 0.03 -0.26 -0.04 0.88 0.60 3iyfB1 ASP 269 H 0.02 0.23 0.15 -0.55 8.40 8.26 3iyfB1 ASP 269 HA 0.01 0.21 0.66 -0.75 4.63 4.75 3iyfB1 ASP 269 HB2 0.02 0.10 0.11 -0.04 2.71 2.90 3iyfB1 ASP 269 HB3 0.02 -0.07 0.16 -0.04 2.70 2.77 3iyfB1 ASP 270 H -0.00 0.23 0.13 -0.55 8.40 8.21 3iyfB1 ASP 270 HA -0.00 0.08 0.28 -0.75 4.63 4.24 3iyfB1 ASP 270 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.78 3iyfB1 ASP 270 HB3 -0.02 0.07 0.07 -0.04 2.70 2.78 3iyfB1 LEU 271 H -0.01 0.02 -0.21 -0.55 8.37 7.63 3iyfB1 LEU 271 HA -0.09 0.24 0.91 -0.75 4.35 4.66 3iyfB1 LEU 271 HB2 -0.10 0.10 0.02 -0.04 1.64 1.62 3iyfB1 LEU 271 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 3iyfB1 LEU 271 HG -0.02 0.01 -0.01 -0.04 1.64 1.57 3iyfB1 LEU 271 HD13 -0.25 0.02 0.04 -0.04 0.93 0.70 3iyfB1 LEU 271 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 3iyfB1 ALA 272 H 0.03 0.09 -0.15 -0.55 8.40 7.82 3iyfB1 ALA 272 HA 0.17 0.16 0.68 -0.75 4.34 4.59 3iyfB1 ALA 272 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3iyfB1 GLN 273 H 0.03 0.29 -0.04 -0.55 8.47 8.20 3iyfB1 GLN 273 HA 0.02 0.02 0.32 -0.75 4.36 3.97 3iyfB1 GLN 273 HB2 0.01 -0.06 0.05 -0.04 2.15 2.10 3iyfB1 GLN 273 HB3 0.01 0.10 0.18 -0.04 2.02 2.26 3iyfB1 GLN 273 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 3iyfB1 GLN 273 HG3 0.01 0.03 -0.02 -0.04 2.39 2.37 3iyfB1 GLN 273 HE21 0.00 0.07 -0.19 -0.04 6.97 6.81 3iyfB1 GLN 273 HE22 0.01 -0.08 -0.32 -0.04 7.69 7.25 3iyfB1 HIS 274 H 0.05 0.29 -0.16 -0.55 8.41 8.05 3iyfB1 HIS 274 HA -0.05 0.02 0.61 -0.75 4.63 4.45 3iyfB1 HIS 274 HB2 -0.11 0.03 0.05 -0.04 3.26 3.20 3iyfB1 HIS 274 HB3 -0.27 0.08 -0.16 -0.04 3.20 2.82 3iyfB1 HIS 274 HD2 -0.06 -0.02 -0.00 -0.04 6.97 6.84 3iyfB1 HIS 274 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.63 3iyfB1 TYR 275 H -0.15 0.39 -0.05 -0.55 8.29 7.93 3iyfB1 TYR 275 HA -0.09 0.11 0.46 -0.75 4.56 4.29 3iyfB1 TYR 275 HB2 0.01 0.06 0.18 -0.04 3.06 3.27 3iyfB1 TYR 275 HB3 -0.01 -0.01 -0.12 -0.04 2.98 2.80 3iyfB1 TYR 275 HD2 0.01 -0.00 0.01 -0.04 7.15 7.12 3iyfB1 TYR 275 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.78 3iyfB1 LEU 276 H 0.09 0.51 0.06 -0.55 8.37 8.48 3iyfB1 LEU 276 HA 0.02 0.08 0.66 -0.75 4.35 4.35 3iyfB1 LEU 276 HB2 0.01 -0.04 0.22 -0.04 1.64 1.79 3iyfB1 LEU 276 HB3 -0.01 0.13 0.08 -0.04 1.64 1.80 3iyfB1 LEU 276 HG 0.03 -0.08 0.09 -0.04 1.64 1.64 3iyfB1 LEU 276 HD13 0.03 0.16 0.06 -0.04 0.93 1.14 3iyfB1 LEU 276 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 3iyfB1 ALA 277 H -0.03 0.21 -0.34 -0.55 8.40 7.70 3iyfB1 ALA 277 HA -0.03 0.06 -0.01 -0.75 4.34 3.61 3iyfB1 ALA 277 HB3 -0.04 -0.03 -0.04 -0.04 1.41 1.25 3iyfB1 LYS 278 H -0.18 0.32 -0.24 -0.55 8.42 7.75 3iyfB1 LYS 278 HA -0.09 0.11 0.85 -0.75 4.32 4.44 3iyfB1 LYS 278 HB2 -0.41 0.03 0.21 -0.04 1.87 1.66 3iyfB1 LYS 278 HB3 -0.08 0.04 0.15 -0.04 1.79 1.86 3iyfB1 LYS 278 HG2 0.01 0.00 -0.04 -0.04 1.46 1.40 3iyfB1 LYS 278 HG3 -0.04 -0.01 0.09 -0.04 1.46 1.47 3iyfB1 LYS 278 HD2 -0.19 0.02 0.07 -0.04 1.69 1.54 3iyfB1 LYS 278 HD3 0.13 -0.06 0.03 -0.04 1.68 1.74 3iyfB1 LYS 278 HE2 0.10 -0.05 0.02 -0.04 2.99 3.01 3iyfB1 LYS 278 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 3iyfB1 GLU 279 H -0.02 0.30 -0.41 -0.55 8.60 7.92 3iyfB1 GLU 279 HA -0.01 0.11 0.48 -0.75 4.29 4.12 3iyfB1 GLU 279 HB2 -0.01 0.13 -0.10 -0.04 2.09 2.08 3iyfB1 GLU 279 HB3 -0.01 0.01 -0.34 -0.04 1.99 1.60 3iyfB1 GLU 279 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.23 3iyfB1 GLU 279 HG3 -0.01 -0.03 -0.14 -0.04 2.34 2.12 3iyfB1 GLY 280 H -0.02 0.18 -0.13 -0.55 8.43 7.90 3iyfB1 GLY 280 HA2 -0.02 0.05 0.24 -0.51 4.01 3.77 3iyfB1 GLY 280 HA3 -0.01 0.16 0.45 -0.51 4.01 4.09 3iyfB1 ILE 281 H -0.02 0.58 0.14 -0.55 8.25 8.40 3iyfB1 ILE 281 HA -0.03 0.02 0.11 -0.75 4.18 3.53 3iyfB1 ILE 281 HB -0.01 0.10 0.25 -0.04 1.89 2.19 3iyfB1 ILE 281 HG12 -0.02 0.23 -0.04 -0.04 1.49 1.63 3iyfB1 ILE 281 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 3iyfB1 ILE 281 HG23 -0.03 -0.02 -0.39 -0.04 0.93 0.44 3iyfB1 ILE 281 HD13 -0.02 -0.04 -0.15 -0.04 0.88 0.63 3iyfB1 VAL 282 H -0.05 0.44 0.12 -0.55 8.24 8.21 3iyfB1 VAL 282 HA -0.05 -0.02 0.05 -0.75 4.13 3.36 3iyfB1 VAL 282 HB -0.07 -0.10 0.05 -0.04 2.12 1.95 3iyfB1 VAL 282 HG13 -0.03 0.02 0.01 -0.04 0.97 0.93 3iyfB1 VAL 282 HG23 -0.13 0.01 -0.06 -0.04 0.95 0.73 3iyfB1 ALA 283 H -0.09 0.17 0.13 -0.55 8.40 8.07 3iyfB1 ALA 283 HA -0.21 0.31 0.68 -0.75 4.34 4.37 3iyfB1 ALA 283 HB3 -0.05 0.03 -0.10 -0.04 1.41 1.24 3iyfB1 ALA 284 H -0.24 0.56 0.30 -0.55 8.40 8.46 3iyfB1 ALA 284 HA -0.03 0.05 0.84 -0.75 4.34 4.44 3iyfB1 ALA 284 HB3 0.05 0.04 0.23 -0.04 1.41 1.68 3iyfB1 ARG 285 H 0.01 0.06 -0.02 -0.55 8.46 7.96 3iyfB1 ARG 285 HA 0.03 0.34 0.68 -0.75 4.34 4.64 3iyfB1 ARG 285 HB2 0.02 -0.03 0.19 -0.04 1.90 2.03 3iyfB1 ARG 285 HB3 0.01 -0.03 0.00 -0.04 1.80 1.74 3iyfB1 ARG 285 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 3iyfB1 ARG 285 HG3 0.02 0.03 -0.36 -0.04 1.67 1.31 3iyfB1 ARG 285 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 3iyfB1 ARG 285 HD3 0.01 -0.05 0.06 -0.04 3.22 3.20 3iyfB1 ARG 286 H 0.02 0.04 0.09 -0.55 8.46 8.06 3iyfB1 ARG 286 HA 0.03 0.25 0.03 -0.75 4.34 3.89 3iyfB1 ARG 286 HB2 0.02 -0.04 0.17 -0.04 1.90 2.01 3iyfB1 ARG 286 HB3 0.02 0.03 0.18 -0.04 1.80 1.99 3iyfB1 ARG 286 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 3iyfB1 ARG 286 HG3 0.01 0.06 0.02 -0.04 1.67 1.73 3iyfB1 ARG 286 HD2 0.01 -0.07 0.15 -0.04 3.22 3.27 3iyfB1 ARG 286 HD3 0.01 0.03 0.08 -0.04 3.22 3.30 3iyfB1 VAL 287 H 0.06 0.17 -0.71 -0.55 8.24 7.21 3iyfB1 VAL 287 HA 0.03 -0.10 0.34 -0.75 4.13 3.65 3iyfB1 VAL 287 HB 0.10 0.03 -0.18 -0.04 2.12 2.02 3iyfB1 VAL 287 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 3iyfB1 VAL 287 HG23 0.18 0.02 -0.06 -0.04 0.95 1.04 3iyfB1 LYS 288 H 0.00 -0.02 0.14 -0.55 8.42 7.99 3iyfB1 LYS 288 HA 0.01 0.24 0.71 -0.75 4.32 4.52 3iyfB1 LYS 288 HB2 -0.01 -0.13 0.22 -0.04 1.87 1.91 3iyfB1 LYS 288 HB3 -0.00 0.00 0.24 -0.04 1.79 1.99 3iyfB1 LYS 288 HG2 0.01 0.18 0.01 -0.04 1.46 1.61 3iyfB1 LYS 288 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 3iyfB1 LYS 288 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 3iyfB1 LYS 288 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 3iyfB1 LYS 288 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3iyfB1 LYS 288 HE3 0.01 0.17 -0.01 -0.04 2.99 3.11 3iyfB1 LYS 289 H 0.00 0.28 0.11 -0.55 8.42 8.26 3iyfB1 LYS 289 HA -0.00 0.00 0.14 -0.75 4.32 3.71 3iyfB1 LYS 289 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 3iyfB1 LYS 289 HB3 0.00 0.07 0.04 -0.04 1.79 1.86 3iyfB1 LYS 289 HG2 -0.00 -0.03 -0.40 -0.04 1.46 0.99 3iyfB1 LYS 289 HG3 -0.00 -0.01 -0.08 -0.04 1.46 1.33 3iyfB1 LYS 289 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 3iyfB1 LYS 289 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 3iyfB1 LYS 289 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 3iyfB1 LYS 289 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 3iyfB1 SER 290 H -0.01 0.22 -0.02 -0.55 8.46 8.10 3iyfB1 SER 290 HA -0.02 0.20 0.35 -0.75 4.49 4.27 3iyfB1 SER 290 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 3iyfB1 SER 290 HB3 -0.02 0.02 -0.28 -0.04 3.93 3.61 3iyfB1 ASP 291 H -0.03 0.14 -0.11 -0.55 8.40 7.85 3iyfB1 ASP 291 HA -0.07 0.14 0.61 -0.75 4.63 4.56 3iyfB1 ASP 291 HB2 -0.04 0.03 0.12 -0.04 2.71 2.79 3iyfB1 ASP 291 HB3 -0.10 0.01 0.07 -0.04 2.70 2.64 3iyfB1 MET 292 H -0.03 0.05 -0.48 -0.55 8.47 7.46 3iyfB1 MET 292 HA -0.05 0.09 0.40 -0.75 4.52 4.21 3iyfB1 MET 292 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 3iyfB1 MET 292 HB3 -0.00 -0.00 -0.16 -0.04 2.03 1.83 3iyfB1 MET 292 HG2 0.00 0.10 -0.16 -0.04 2.63 2.53 3iyfB1 MET 292 HG3 0.01 -0.04 -0.07 -0.04 2.56 2.43 3iyfB1 MET 292 HE3 0.04 -0.08 -0.11 -0.04 2.10 1.90 3iyfB1 GLU 293 H -0.02 0.38 -0.15 -0.55 8.60 8.26 3iyfB1 GLU 293 HA -0.02 0.35 4.47 -0.75 4.29 8.33 3iyfB1 GLU 293 HB2 -0.01 0.04 0.17 -0.04 2.09 2.25 3iyfB1 GLU 293 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 3iyfB1 GLU 293 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3iyfB1 GLU 293 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 3iyfB1 LYS 294 H -0.05 0.11 -0.52 -0.55 8.42 7.40 3iyfB1 LYS 294 HA -0.03 0.16 -0.33 -0.75 4.32 3.37 3iyfB1 LYS 294 HB2 -0.06 -0.04 -0.02 -0.04 1.87 1.71 3iyfB1 LYS 294 HB3 -0.04 0.06 0.07 -0.04 1.79 1.83 3iyfB1 LYS 294 HG2 -0.03 0.10 0.09 -0.04 1.46 1.58 3iyfB1 LYS 294 HG3 -0.03 -0.00 -0.04 -0.04 1.46 1.34 3iyfB1 LYS 294 HD2 -0.04 -0.04 -0.04 -0.04 1.69 1.52 3iyfB1 LYS 294 HD3 -0.04 -0.10 -0.06 -0.04 1.68 1.44 3iyfB1 LYS 294 HE2 -0.02 -0.13 -0.10 -0.04 2.99 2.70 3iyfB1 LYS 294 HE3 -0.02 0.47 0.03 -0.04 2.99 3.43 3iyfB1 LEU 295 H -0.11 0.33 -0.18 -0.55 8.37 7.87 3iyfB1 LEU 295 HA -0.14 0.10 0.66 -0.75 4.35 4.22 3iyfB1 LEU 295 HB2 -0.21 0.05 -0.30 -0.04 1.64 1.14 3iyfB1 LEU 295 HB3 -0.29 -0.04 -0.10 -0.04 1.64 1.18 3iyfB1 LEU 295 HG -0.32 0.23 0.01 -0.04 1.64 1.52 3iyfB1 LEU 295 HD13 -1.07 -0.03 -0.12 -0.04 0.93 -0.33 3iyfB1 LEU 295 HD23 -0.52 -0.03 -0.07 -0.04 0.89 0.23 3iyfB1 ALA 296 H -0.05 0.29 -0.12 -0.55 8.40 7.98 3iyfB1 ALA 296 HA -0.01 -0.07 0.18 -0.75 4.34 3.69 3iyfB1 ALA 296 HB3 -0.01 0.11 0.07 -0.04 1.41 1.55 3iyfB1 LYS 297 H -0.01 0.09 -0.30 -0.55 8.42 7.64 3iyfB1 LYS 297 HA 0.05 0.25 0.48 -0.75 4.32 4.34 3iyfB1 LYS 297 HB2 -0.01 0.03 -0.04 -0.04 1.87 1.81 3iyfB1 LYS 297 HB3 0.01 -0.08 0.08 -0.04 1.79 1.75 3iyfB1 LYS 297 HG2 0.05 0.06 0.03 -0.04 1.46 1.56 3iyfB1 LYS 297 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.24 3iyfB1 LYS 297 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.67 3iyfB1 LYS 297 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.57 3iyfB1 LYS 297 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 3iyfB1 LYS 297 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.86 3iyfB1 ALA 298 H -0.02 0.10 -0.05 -0.55 8.40 7.88 3iyfB1 ALA 298 HA -0.00 0.35 0.79 -0.75 4.34 4.72 3iyfB1 ALA 298 HB3 -0.03 0.06 -0.24 -0.04 1.41 1.16 3iyfB1 THR 299 H -0.01 0.12 -0.05 -0.55 8.28 7.79 3iyfB1 THR 299 HA 0.03 0.24 0.44 -0.75 4.39 4.34 3iyfB1 THR 299 HB 0.04 -0.04 -0.07 -0.04 4.32 4.21 3iyfB1 THR 299 HG23 0.00 0.01 0.06 -0.04 1.22 1.25 3iyfB1 GLY 300 H 0.02 -0.06 -0.69 -0.55 8.43 7.15 3iyfB1 GLY 300 HA2 0.05 0.10 0.16 -0.51 4.01 3.81 3iyfB1 GLY 300 HA3 0.03 0.18 0.88 -0.51 4.01 4.58 3iyfB1 ALA 301 H 0.01 -0.19 -0.07 -0.55 8.40 7.60 3iyfB1 ALA 301 HA 0.01 0.20 0.32 -0.75 4.34 4.12 3iyfB1 ALA 301 HB3 0.02 -0.04 -0.08 -0.04 1.41 1.27 3iyfB1 ASN 302 H 0.01 0.59 0.29 -0.55 8.53 8.87 3iyfB1 ASN 302 HA 0.01 -0.07 -0.04 -0.75 4.76 3.90 3iyfB1 ASN 302 HB2 0.00 -0.06 0.01 -0.04 2.88 2.80 3iyfB1 ASN 302 HB3 0.00 0.01 0.24 -0.04 2.79 3.01 3iyfB1 ASN 302 HD21 -0.01 0.00 -0.16 -0.04 7.03 6.83 3iyfB1 ASN 302 HD22 0.00 -0.06 -0.12 -0.04 7.74 7.52 3iyfB1 VAL 303 H 0.00 0.17 0.22 -0.55 8.24 8.08 3iyfB1 VAL 303 HA 0.01 -0.02 0.30 -0.75 4.13 3.66 3iyfB1 VAL 303 HB 0.00 0.02 -0.07 -0.04 2.12 2.04 3iyfB1 VAL 303 HG13 0.00 0.02 0.11 -0.04 0.97 1.06 3iyfB1 VAL 303 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3iyfB1 ILE 304 H 0.02 0.22 0.15 -0.55 8.25 8.09 3iyfB1 ILE 304 HA 0.01 0.21 0.82 -0.75 4.18 4.46 3iyfB1 ILE 304 HB 0.01 -0.14 -0.02 -0.04 1.89 1.69 3iyfB1 ILE 304 HG12 0.02 -0.00 0.04 -0.04 1.49 1.51 3iyfB1 ILE 304 HG13 0.01 0.07 -0.22 -0.04 1.21 1.04 3iyfB1 ILE 304 HG23 0.01 0.05 -0.05 -0.04 0.93 0.90 3iyfB1 ILE 304 HD13 0.01 0.04 -0.13 -0.04 0.88 0.77 3iyfB1 THR 305 H 0.01 0.14 0.18 -0.55 8.28 8.06 3iyfB1 THR 305 HA 0.01 -0.02 0.38 -0.75 4.39 4.00 3iyfB1 THR 305 HB 0.01 0.03 -0.10 -0.04 4.32 4.22 3iyfB1 THR 305 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 3iyfB1 ASN 306 H 0.01 0.07 0.15 -0.55 8.53 8.20 3iyfB1 ASN 306 HA 0.01 -0.00 0.82 -0.75 4.76 4.83 3iyfB1 ASN 306 HB2 0.01 0.04 0.17 -0.04 2.88 3.05 3iyfB1 ASN 306 HB3 0.01 -0.20 -0.12 -0.04 2.79 2.44 3iyfB1 ASN 306 HD21 0.01 0.05 0.04 -0.04 7.03 7.09 3iyfB1 ASN 306 HD22 0.01 0.01 0.07 -0.04 7.74 7.78 3iyfB1 ILE 307 H 0.02 0.77 0.20 -0.55 8.25 8.68 3iyfB1 ILE 307 HA 0.01 -0.11 0.03 -0.75 4.18 3.35 3iyfB1 ILE 307 HB 0.01 -0.04 -0.62 -0.04 1.89 1.20 3iyfB1 ILE 307 HG12 0.01 0.06 -0.25 -0.04 1.49 1.26 3iyfB1 ILE 307 HG13 0.01 -0.01 0.12 -0.04 1.21 1.29 3iyfB1 ILE 307 HG23 0.01 0.22 -0.54 -0.04 0.93 0.58 3iyfB1 ILE 307 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 3iyfB1 LYS 308 H 0.01 0.00 -0.05 -0.55 8.42 7.82 3iyfB1 LYS 308 HA 0.00 0.10 0.56 -0.75 4.32 4.23 3iyfB1 LYS 308 HB2 0.00 0.01 -0.14 -0.04 1.87 1.71 3iyfB1 LYS 308 HB3 0.00 0.06 0.03 -0.04 1.79 1.84 3iyfB1 LYS 308 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3iyfB1 LYS 308 HG3 0.01 0.00 0.09 -0.04 1.46 1.52 3iyfB1 LYS 308 HD2 0.00 0.00 -0.02 -0.04 1.69 1.64 3iyfB1 LYS 308 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 3iyfB1 LYS 308 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 3iyfB1 LYS 308 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3iyfB1 ASP 309 H 0.01 -0.09 -0.43 -0.55 8.40 7.33 3iyfB1 ASP 309 HA 0.00 0.08 0.51 -0.75 4.63 4.47 3iyfB1 ASP 309 HB2 0.01 -0.09 -0.00 -0.04 2.71 2.58 3iyfB1 ASP 309 HB3 0.01 0.05 -0.17 -0.04 2.70 2.55 3iyfB1 LEU 310 H 0.01 0.29 -0.36 -0.55 8.37 7.76 3iyfB1 LEU 310 HA 0.01 0.08 0.63 -0.75 4.35 4.32 3iyfB1 LEU 310 HB2 0.01 0.08 -0.05 -0.04 1.64 1.64 3iyfB1 LEU 310 HB3 0.01 -0.04 -0.45 -0.04 1.64 1.12 3iyfB1 LEU 310 HG 0.02 0.00 0.07 -0.04 1.64 1.69 3iyfB1 LEU 310 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 3iyfB1 LEU 310 HD23 0.03 0.04 -0.24 -0.04 0.89 0.67 3iyfB1 SER 311 H 0.01 0.14 0.21 -0.55 8.46 8.28 3iyfB1 SER 311 HA 0.00 0.06 0.41 -0.75 4.49 4.20 3iyfB1 SER 311 HB2 0.00 0.25 -0.37 -0.04 3.95 3.80 3iyfB1 SER 311 HB3 0.00 -0.07 -0.26 -0.04 3.93 3.56 3iyfB1 ALA 312 H 0.00 0.17 0.09 -0.55 8.40 8.12 3iyfB1 ALA 312 HA 0.01 0.06 1.18 -0.75 4.34 4.83 3iyfB1 ALA 312 HB3 0.01 0.06 -0.12 -0.04 1.41 1.32 3iyfB1 GLN 313 H 0.00 0.12 0.05 -0.55 8.47 8.10 3iyfB1 GLN 313 HA 0.00 -0.00 0.22 -0.75 4.36 3.83 3iyfB1 GLN 313 HB2 -0.00 0.02 -0.90 -0.04 2.15 1.23 3iyfB1 GLN 313 HB3 -0.00 0.03 -0.04 -0.04 2.02 1.97 3iyfB1 GLN 313 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 3iyfB1 GLN 313 HG3 0.00 -0.00 -0.08 -0.04 2.39 2.27 3iyfB1 GLN 313 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 3iyfB1 GLN 313 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 3iyfB1 ASP 314 H 0.00 0.12 -0.07 -0.55 8.40 7.91 3iyfB1 ASP 314 HA 0.01 0.16 0.38 -0.75 4.63 4.42 3iyfB1 ASP 314 HB2 0.01 0.08 0.20 -0.04 2.71 2.96 3iyfB1 ASP 314 HB3 0.01 -0.05 0.21 -0.04 2.70 2.83 3iyfB1 LEU 315 H 0.01 -0.10 -0.37 -0.55 8.37 7.37 3iyfB1 LEU 315 HA 0.02 0.15 -0.26 -0.75 4.35 3.51 3iyfB1 LEU 315 HB2 0.01 -0.16 -0.14 -0.04 1.64 1.32 3iyfB1 LEU 315 HB3 0.02 0.05 -0.26 -0.04 1.64 1.41 3iyfB1 LEU 315 HG 0.03 0.05 -0.72 -0.04 1.64 0.96 3iyfB1 LEU 315 HD13 0.03 -0.04 -0.09 -0.04 0.93 0.79 3iyfB1 LEU 315 HD23 0.02 0.09 -0.33 -0.04 0.89 0.62 3iyfB1 GLY 316 H 0.04 0.13 0.00 -0.55 8.43 8.05 3iyfB1 GLY 316 HA2 0.02 0.28 -0.13 -0.51 4.01 3.67 3iyfB1 GLY 316 HA3 0.04 -0.09 0.13 -0.51 4.01 3.58 3iyfB1 ASP 317 H 0.03 0.53 0.12 -0.55 8.40 8.53 3iyfB1 ASP 317 HA 0.03 0.15 0.42 -0.75 4.63 4.48 3iyfB1 ASP 317 HB2 0.02 0.17 0.09 -0.04 2.71 2.95 3iyfB1 ASP 317 HB3 0.02 0.01 0.17 -0.04 2.70 2.87 3iyfB1 ALA 318 H 0.04 0.38 0.13 -0.55 8.40 8.40 3iyfB1 ALA 318 HA 0.04 0.17 0.63 -0.75 4.34 4.43 3iyfB1 ALA 318 HB3 0.06 -0.02 -0.17 -0.04 1.41 1.24 3iyfB1 GLY 319 H 0.03 0.53 0.03 -0.55 8.43 8.48 3iyfB1 GLY 319 HA2 0.02 -0.03 -0.30 -0.51 4.01 3.20 3iyfB1 GLY 319 HA3 0.02 0.07 0.26 -0.51 4.01 3.86 3iyfB1 LEU 320 H 0.04 0.24 -0.35 -0.55 8.37 7.76 3iyfB1 LEU 320 HA 0.03 0.27 0.53 -0.75 4.35 4.41 3iyfB1 LEU 320 HB2 0.02 -0.07 -0.27 -0.04 1.64 1.27 3iyfB1 LEU 320 HB3 0.03 -0.15 -0.03 -0.04 1.64 1.44 3iyfB1 LEU 320 HG 0.01 0.01 -0.04 -0.04 1.64 1.58 3iyfB1 LEU 320 HD13 0.00 0.09 -0.14 -0.04 0.93 0.84 3iyfB1 LEU 320 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.72 3iyfB1 VAL 321 H 0.04 0.53 0.22 -0.55 8.24 8.48 3iyfB1 VAL 321 HA 0.12 0.21 0.18 -0.75 4.13 3.88 3iyfB1 VAL 321 HB 0.06 -0.06 0.31 -0.04 2.12 2.39 3iyfB1 VAL 321 HG13 0.14 -0.00 -0.03 -0.04 0.97 1.04 3iyfB1 VAL 321 HG23 0.10 0.02 -0.10 -0.04 0.95 0.92 3iyfB1 GLU 322 H 0.10 0.15 -0.02 -0.55 8.60 8.28 3iyfB1 GLU 322 HA 0.04 0.14 0.72 -0.75 4.29 4.44 3iyfB1 GLU 322 HB2 -0.01 0.01 -0.14 -0.04 2.09 1.91 3iyfB1 GLU 322 HB3 -0.04 -0.04 -0.08 -0.04 1.99 1.79 3iyfB1 GLU 322 HG2 -0.02 0.01 -0.45 -0.04 2.34 1.84 3iyfB1 GLU 322 HG3 -0.00 0.07 -0.16 -0.04 2.34 2.21 3iyfB1 GLU 323 H 0.05 0.20 0.00 -0.55 8.60 8.30 3iyfB1 GLU 323 HA 0.14 0.16 0.49 -0.75 4.29 4.33 3iyfB1 GLU 323 HB2 0.06 0.03 -0.10 -0.04 2.09 2.03 3iyfB1 GLU 323 HB3 0.04 0.04 0.13 -0.04 1.99 2.16 3iyfB1 GLU 323 HG2 0.07 -0.02 -0.17 -0.04 2.34 2.18 3iyfB1 GLU 323 HG3 0.06 0.06 -0.25 -0.04 2.34 2.17 3iyfB1 ARG 324 H 0.22 0.53 0.15 -0.55 8.46 8.82 3iyfB1 ARG 324 HA 0.02 0.08 0.77 -0.75 4.34 4.46 3iyfB1 ARG 324 HB2 0.02 0.03 0.11 -0.04 1.90 2.02 3iyfB1 ARG 324 HB3 -0.06 0.09 0.02 -0.04 1.80 1.80 3iyfB1 ARG 324 HG2 -0.12 0.03 -0.11 -0.04 1.67 1.43 3iyfB1 ARG 324 HG3 -0.11 -0.03 -0.36 -0.04 1.67 1.12 3iyfB1 ARG 324 HD2 -1.24 -0.01 -0.05 -0.04 3.22 1.88 3iyfB1 ARG 324 HD3 -0.46 0.03 -0.05 -0.04 3.22 2.70 3iyfB1 LYS 325 H 0.04 0.17 0.06 -0.55 8.42 8.13 3iyfB1 LYS 325 HA 0.03 -0.00 0.17 -0.75 4.32 3.76 3iyfB1 LYS 325 HB2 0.02 -0.03 -0.01 -0.04 1.87 1.82 3iyfB1 LYS 325 HB3 0.03 0.11 -0.25 -0.04 1.79 1.64 3iyfB1 LYS 325 HG2 0.03 -0.08 -0.05 -0.04 1.46 1.33 3iyfB1 LYS 325 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 3iyfB1 LYS 325 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3iyfB1 LYS 325 HD3 0.02 0.11 -0.05 -0.04 1.68 1.72 3iyfB1 LYS 325 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 3iyfB1 LYS 325 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3iyfB1 ILE 326 H 0.05 0.91 0.16 -0.55 8.25 8.83 3iyfB1 ILE 326 HA 0.05 0.15 0.82 -0.75 4.18 4.45 3iyfB1 ILE 326 HB 0.14 0.08 -0.25 -0.04 1.89 1.81 3iyfB1 ILE 326 HG12 0.05 0.00 -0.15 -0.04 1.49 1.36 3iyfB1 ILE 326 HG13 0.07 0.02 0.03 -0.04 1.21 1.28 3iyfB1 ILE 326 HG23 0.09 0.00 -0.08 -0.04 0.93 0.91 3iyfB1 ILE 326 HD13 0.13 -0.00 -0.10 -0.04 0.88 0.86 3iyfB1 SER 327 H 0.03 0.18 0.10 -0.55 8.46 8.22 3iyfB1 SER 327 HA 0.01 -0.03 0.13 -0.75 4.49 3.84 3iyfB1 SER 327 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 3iyfB1 SER 327 HB3 0.02 -0.04 -0.06 -0.04 3.93 3.81 3iyfB1 GLY 328 H 0.01 0.07 -0.05 -0.55 8.43 7.91 3iyfB1 GLY 328 HA2 0.03 -0.09 -0.59 -0.51 4.01 2.85 3iyfB1 GLY 328 HA3 0.02 0.03 0.05 -0.51 4.01 3.60 3iyfB1 ASP 329 H 0.02 0.52 -0.15 -0.55 8.40 8.25 3iyfB1 ASP 329 HA 0.02 0.15 0.41 -0.75 4.63 4.46 3iyfB1 ASP 329 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 3iyfB1 ASP 329 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 3iyfB1 SER 330 H 0.03 0.09 0.14 -0.55 8.46 8.18 3iyfB1 SER 330 HA 0.05 0.24 1.43 -0.75 4.49 5.46 3iyfB1 SER 330 HB2 0.04 -0.06 -0.04 -0.04 3.95 3.85 3iyfB1 SER 330 HB3 0.05 -0.03 -0.10 -0.04 3.93 3.82 3iyfB1 MET 331 H 0.10 0.21 0.09 -0.55 8.47 8.33 3iyfB1 MET 331 HA 0.03 0.13 0.56 -0.75 4.52 4.48 3iyfB1 MET 331 HB2 0.05 -0.03 -0.18 -0.04 2.15 1.96 3iyfB1 MET 331 HB3 -0.12 0.16 -0.30 -0.04 2.03 1.73 3iyfB1 MET 331 HG2 -0.03 0.01 -0.17 -0.04 2.63 2.40 3iyfB1 MET 331 HG3 0.02 -0.05 -0.63 -0.04 2.56 1.85 3iyfB1 MET 331 HE3 -0.11 0.02 -0.25 -0.04 2.10 1.72 3iyfB1 ILE 332 H 0.04 0.19 0.17 -0.55 8.25 8.09 3iyfB1 ILE 332 HA 0.19 0.02 -0.14 -0.75 4.18 3.49 3iyfB1 ILE 332 HB 0.19 -0.17 0.13 -0.04 1.89 2.00 3iyfB1 ILE 332 HG12 0.11 -0.04 -0.28 -0.04 1.49 1.24 3iyfB1 ILE 332 HG13 0.10 0.34 -0.17 -0.04 1.21 1.45 3iyfB1 ILE 332 HG23 0.44 -0.00 -0.26 -0.04 0.93 1.07 3iyfB1 ILE 332 HD13 0.19 -0.00 -0.09 -0.04 0.88 0.94 3iyfB1 PHE 333 H 0.32 0.42 0.22 -0.55 8.34 8.75 3iyfB1 PHE 333 HA 0.03 0.14 0.85 -0.75 4.62 4.89 3iyfB1 PHE 333 HB2 0.03 0.02 0.09 -0.04 3.15 3.25 3iyfB1 PHE 333 HB3 0.02 -0.11 0.00 -0.04 3.06 2.93 3iyfB1 PHE 333 HD2 0.02 0.04 0.04 -0.04 7.28 7.34 3iyfB1 PHE 333 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 3iyfB1 PHE 333 HZ 0.01 0.01 -0.08 -0.04 7.32 7.21 3iyfB1 VAL 334 H 0.14 0.06 -0.14 -0.55 8.24 7.75 3iyfB1 VAL 334 HA 0.12 0.35 0.95 -0.75 4.13 4.79 3iyfB1 VAL 334 HB -0.02 -0.16 0.19 -0.04 2.12 2.09 3iyfB1 VAL 334 HG13 0.08 0.02 0.02 -0.04 0.97 1.05 3iyfB1 VAL 334 HG23 0.02 0.05 -0.29 -0.04 0.95 0.69 3iyfB1 GLU 335 H 0.10 0.33 0.10 -0.55 8.60 8.58 3iyfB1 GLU 335 HA 0.05 0.14 0.98 -0.75 4.29 4.70 3iyfB1 GLU 335 HB2 0.06 -0.07 0.23 -0.04 2.09 2.27 3iyfB1 GLU 335 HB3 0.11 -0.06 0.05 -0.04 1.99 2.06 3iyfB1 GLU 335 HG2 0.08 -0.01 0.00 -0.04 2.34 2.37 3iyfB1 GLU 335 HG3 0.04 0.05 -0.05 -0.04 2.34 2.34 3iyfB1 GLU 336 H 0.03 0.11 0.20 -0.55 8.60 8.40 3iyfB1 GLU 336 HA 0.02 0.17 0.51 -0.75 4.29 4.23 3iyfB1 GLU 336 HB2 0.02 -0.10 -0.06 -0.04 2.09 1.91 3iyfB1 GLU 336 HB3 0.02 0.00 0.14 -0.04 1.99 2.11 3iyfB1 GLU 336 HG2 0.01 -0.00 0.07 -0.04 2.34 2.38 3iyfB1 GLU 336 HG3 0.01 0.14 0.11 -0.04 2.34 2.57 3iyfB1 CYS 337 H 0.03 -0.08 -0.57 -0.55 8.50 7.33 3iyfB1 CYS 337 HA 0.03 0.04 0.46 -0.75 4.58 4.36 3iyfB1 CYS 337 HB2 0.01 0.15 0.02 -0.04 2.97 3.10 3iyfB1 CYS 337 HB3 0.02 0.47 0.03 -0.04 2.97 3.44 3iyfB1 LYS 338 H 0.04 0.22 0.12 -0.55 8.42 8.25 3iyfB1 LYS 338 HA 0.03 0.09 0.47 -0.75 4.32 4.16 3iyfB1 LYS 338 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 3iyfB1 LYS 338 HB3 0.04 0.05 0.22 -0.04 1.79 2.06 3iyfB1 LYS 338 HG2 0.05 -0.03 0.07 -0.04 1.46 1.51 3iyfB1 LYS 338 HG3 0.03 -0.05 0.07 -0.04 1.46 1.48 3iyfB1 LYS 338 HD2 0.13 0.07 0.05 -0.04 1.69 1.90 3iyfB1 LYS 338 HD3 0.08 -0.04 -0.07 -0.04 1.68 1.60 3iyfB1 LYS 338 HE2 0.00 -0.06 0.03 -0.04 2.99 2.92 3iyfB1 LYS 338 HE3 0.02 0.03 0.08 -0.04 2.99 3.09 3iyfB1 HIS 339 H 0.10 0.12 -0.08 -0.55 8.41 8.00 3iyfB1 HIS 339 HA 0.00 0.24 0.28 -0.75 4.63 4.40 3iyfB1 HIS 339 HB2 0.00 -0.05 -0.14 -0.04 3.26 3.04 3iyfB1 HIS 339 HB3 0.00 -0.01 0.08 -0.04 3.20 3.23 3iyfB1 HIS 339 HD2 -0.00 -0.04 0.13 -0.04 6.97 7.01 3iyfB1 HIS 339 HE1 -0.00 -0.04 -0.00 -0.04 7.75 7.67 3iyfB1 PRO 340 HA -0.05 0.28 0.36 -0.51 4.44 4.52 3iyfB1 PRO 340 HB2 -0.04 0.12 0.23 -0.04 2.28 2.54 3iyfB1 PRO 340 HB3 -0.02 -0.02 0.26 -0.04 2.02 2.20 3iyfB1 PRO 340 HG2 -0.05 -0.04 0.14 -0.04 2.03 2.05 3iyfB1 PRO 340 HG3 -0.02 -0.01 0.12 -0.04 2.03 2.08 3iyfB1 PRO 340 HD2 -0.13 0.10 0.01 -0.04 3.68 3.63 3iyfB1 PRO 340 HD3 -0.04 0.25 0.03 -0.04 3.65 3.85 3iyfB1 LYS 341 H -0.09 0.17 0.37 -0.55 8.42 8.32 3iyfB1 LYS 341 HA -0.10 0.25 0.39 -0.75 4.32 4.11 3iyfB1 LYS 341 HB2 -0.04 -0.01 0.23 -0.04 1.87 2.01 3iyfB1 LYS 341 HB3 -0.18 0.09 0.22 -0.04 1.79 1.87 3iyfB1 LYS 341 HG2 0.02 -0.09 0.10 -0.04 1.46 1.45 3iyfB1 LYS 341 HG3 0.06 -0.08 0.09 -0.04 1.46 1.50 3iyfB1 LYS 341 HD2 0.16 0.27 0.14 -0.04 1.69 2.23 3iyfB1 LYS 341 HD3 0.15 -0.07 0.14 -0.04 1.68 1.86 3iyfB1 LYS 341 HE2 0.26 -0.00 0.04 -0.04 2.99 3.24 3iyfB1 LYS 341 HE3 0.11 -0.08 0.03 -0.04 2.99 3.00 3iyfB1 ALA 342 H -0.04 0.17 0.16 -0.55 8.40 8.14 3iyfB1 ALA 342 HA -0.03 0.25 0.91 -0.75 4.34 4.72 3iyfB1 ALA 342 HB3 -0.02 -0.01 -0.16 -0.04 1.41 1.19 3iyfB1 VAL 343 H -0.02 0.55 0.44 -0.55 8.24 8.65 3iyfB1 VAL 343 HA -0.02 0.06 0.37 -0.75 4.13 3.79 3iyfB1 VAL 343 HB -0.01 -0.03 -0.49 -0.04 2.12 1.55 3iyfB1 VAL 343 HG13 -0.01 0.09 -0.21 -0.04 0.97 0.80 3iyfB1 VAL 343 HG23 -0.02 -0.03 0.04 -0.04 0.95 0.90 3iyfB1 THR 344 H -0.02 0.09 0.26 -0.55 8.28 8.07 3iyfB1 THR 344 HA -0.03 0.23 0.69 -0.75 4.39 4.53 3iyfB1 THR 344 HB -0.04 -0.07 -0.01 -0.04 4.32 4.15 3iyfB1 THR 344 HG23 -0.06 -0.01 -0.26 -0.04 1.22 0.85 3iyfB1 MET 345 H -0.02 0.40 -0.00 -0.55 8.47 8.30 3iyfB1 MET 345 HA 0.00 0.13 0.80 -0.75 4.52 4.70 3iyfB1 MET 345 HB2 -0.01 0.08 -0.08 -0.04 2.15 2.11 3iyfB1 MET 345 HB3 -0.00 -0.02 0.20 -0.04 2.03 2.17 3iyfB1 MET 345 HG2 0.00 0.01 -0.21 -0.04 2.63 2.39 3iyfB1 MET 345 HG3 0.00 0.11 -0.19 -0.04 2.56 2.43 3iyfB1 MET 345 HE3 -0.00 0.03 -0.03 -0.04 2.10 2.07 3iyfB1 LEU 346 H 0.01 0.15 0.11 -0.55 8.37 8.10 3iyfB1 LEU 346 HA -0.01 0.04 0.51 -0.75 4.35 4.14 3iyfB1 LEU 346 HB2 0.05 -0.06 0.11 -0.04 1.64 1.69 3iyfB1 LEU 346 HB3 0.07 -0.02 0.17 -0.04 1.64 1.81 3iyfB1 LEU 346 HG 0.04 -0.02 -0.02 -0.04 1.64 1.59 3iyfB1 LEU 346 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 3iyfB1 LEU 346 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.73 3iyfB1 ILE 347 H 0.01 0.46 -0.03 -0.55 8.25 8.14 3iyfB1 ILE 347 HA 0.02 -0.05 0.51 -0.75 4.18 3.91 3iyfB1 ILE 347 HB 0.01 -0.02 0.06 -0.04 1.89 1.89 3iyfB1 ILE 347 HG12 0.01 0.07 -0.75 -0.04 1.49 0.78 3iyfB1 ILE 347 HG13 0.00 0.09 -0.21 -0.04 1.21 1.05 3iyfB1 ILE 347 HG23 0.01 0.01 0.13 -0.04 0.93 1.04 3iyfB1 ILE 347 HD13 0.00 -0.01 -0.15 -0.04 0.88 0.67 3iyfB1 ARG 348 H 0.02 0.05 -0.04 -0.55 8.46 7.95 3iyfB1 ARG 348 HA 0.02 -0.03 0.32 -0.75 4.34 3.90 3iyfB1 ARG 348 HB2 0.02 -0.19 -0.17 -0.04 1.90 1.52 3iyfB1 ARG 348 HB3 0.02 0.16 -0.11 -0.04 1.80 1.83 3iyfB1 ARG 348 HG2 0.03 -0.14 0.05 -0.04 1.67 1.57 3iyfB1 ARG 348 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 3iyfB1 ARG 348 HD2 0.04 0.11 -0.07 -0.04 3.22 3.26 3iyfB1 ARG 348 HD3 0.06 -0.09 -0.02 -0.04 3.22 3.13 3iyfB1 GLY 349 H 0.01 0.08 -0.29 -0.55 8.43 7.69 3iyfB1 GLY 349 HA2 0.01 -0.15 -0.12 -0.51 4.01 3.25 3iyfB1 GLY 349 HA3 0.02 0.25 0.50 -0.51 4.01 4.27 3iyfB1 THR 350 H 0.01 0.07 0.10 -0.55 8.28 7.91 3iyfB1 THR 350 HA 0.02 0.05 -0.23 -0.75 4.39 3.47 3iyfB1 THR 350 HB 0.01 0.09 0.03 -0.04 4.32 4.41 3iyfB1 THR 350 HG23 0.01 0.03 0.06 -0.04 1.22 1.28 3iyfB1 THR 351 H 0.02 -0.08 0.04 -0.55 8.28 7.70 3iyfB1 THR 351 HA -0.01 0.22 -0.52 -0.75 4.39 3.33 3iyfB1 THR 351 HB -0.02 0.08 0.18 -0.04 4.32 4.52 3iyfB1 THR 351 HG23 -0.09 -0.06 0.18 -0.04 1.22 1.21 3iyfB1 GLU 352 H -0.06 0.21 0.01 -0.55 8.60 8.22 3iyfB1 GLU 352 HA -0.01 0.15 0.34 -0.75 4.29 4.02 3iyfB1 GLU 352 HB2 -0.11 0.01 0.17 -0.04 2.09 2.12 3iyfB1 GLU 352 HB3 -0.06 0.05 0.13 -0.04 1.99 2.07 3iyfB1 GLU 352 HG2 -0.03 0.06 0.07 -0.04 2.34 2.40 3iyfB1 GLU 352 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 3iyfB1 HIS 353 H -0.06 0.04 -0.03 -0.55 8.41 7.82 3iyfB1 HIS 353 HA 0.00 0.07 -0.49 -0.75 4.63 3.46 3iyfB1 HIS 353 HB2 0.00 -0.00 0.09 -0.04 3.26 3.31 3iyfB1 HIS 353 HB3 0.00 0.04 -0.12 -0.04 3.20 3.08 3iyfB1 HIS 353 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.77 3iyfB1 HIS 353 HE1 0.00 0.06 0.01 -0.04 7.75 7.78 3iyfB1 VAL 354 H 0.08 -0.07 0.06 -0.55 8.24 7.76 3iyfB1 VAL 354 HA 0.05 0.05 0.66 -0.75 4.13 4.13 3iyfB1 VAL 354 HB 0.03 0.09 0.17 -0.04 2.12 2.38 3iyfB1 VAL 354 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 3iyfB1 VAL 354 HG23 0.04 -0.02 0.07 -0.04 0.95 1.00 3iyfB1 ILE 355 H 0.04 0.34 -0.27 -0.55 8.25 7.81 3iyfB1 ILE 355 HA 0.02 0.13 -0.11 -0.75 4.18 3.46 3iyfB1 ILE 355 HB 0.02 -0.19 -0.15 -0.04 1.89 1.53 3iyfB1 ILE 355 HG12 0.01 0.03 -0.29 -0.04 1.49 1.21 3iyfB1 ILE 355 HG13 0.01 0.40 -0.01 -0.04 1.21 1.57 3iyfB1 ILE 355 HG23 0.01 -0.04 -0.32 -0.04 0.93 0.54 3iyfB1 ILE 355 HD13 0.01 -0.07 -0.40 -0.04 0.88 0.37 3iyfB1 GLU 356 H 0.02 0.12 0.00 -0.55 8.60 8.19 3iyfB1 GLU 356 HA 0.07 0.13 0.08 -0.75 4.29 3.82 3iyfB1 GLU 356 HB2 0.06 -0.01 -0.02 -0.04 2.09 2.08 3iyfB1 GLU 356 HB3 0.03 0.05 0.16 -0.04 1.99 2.18 3iyfB1 GLU 356 HG2 0.02 0.04 0.12 -0.04 2.34 2.48 3iyfB1 GLU 356 HG3 0.04 0.02 0.06 -0.04 2.34 2.43 3iyfB1 GLU 357 H 0.05 0.40 -0.25 -0.55 8.60 8.25 3iyfB1 GLU 357 HA 0.00 0.05 0.13 -0.75 4.29 3.72 3iyfB1 GLU 357 HB2 -0.02 0.03 0.05 -0.04 2.09 2.11 3iyfB1 GLU 357 HB3 0.02 0.10 0.16 -0.04 1.99 2.23 3iyfB1 GLU 357 HG2 -0.01 -0.23 0.04 -0.04 2.34 2.10 3iyfB1 GLU 357 HG3 0.00 0.06 -0.13 -0.04 2.34 2.23 3iyfB1 VAL 358 H 0.02 0.64 0.21 -0.55 8.24 8.56 3iyfB1 VAL 358 HA 0.01 0.00 0.93 -0.75 4.13 4.31 3iyfB1 VAL 358 HB 0.01 0.11 0.07 -0.04 2.12 2.27 3iyfB1 VAL 358 HG13 0.01 0.01 0.06 -0.04 0.97 1.00 3iyfB1 VAL 358 HG23 0.01 0.01 0.09 -0.04 0.95 1.02 3iyfB1 ALA 359 H 0.01 0.20 -0.92 -0.55 8.40 7.14 3iyfB1 ALA 359 HA 0.00 0.32 1.13 -0.75 4.34 5.03 3iyfB1 ALA 359 HB3 0.00 0.00 0.21 -0.04 1.41 1.59 3iyfB1 ARG 360 H 0.00 0.24 -0.15 -0.55 8.46 8.00 3iyfB1 ARG 360 HA -0.00 0.10 0.10 -0.75 4.34 3.78 3iyfB1 ARG 360 HB2 0.00 -0.03 -0.04 -0.04 1.90 1.79 3iyfB1 ARG 360 HB3 -0.00 -0.01 -0.25 -0.04 1.80 1.49 3iyfB1 ARG 360 HG2 -0.00 0.00 -0.04 -0.04 1.67 1.59 3iyfB1 ARG 360 HG3 0.00 0.04 -0.13 -0.04 1.67 1.55 3iyfB1 ARG 360 HD2 -0.01 -0.06 -0.10 -0.04 3.22 3.01 3iyfB1 ARG 360 HD3 -0.00 0.00 -0.07 -0.04 3.22 3.10 3iyfB1 ALA 361 H 0.00 0.78 0.36 -0.55 8.40 8.99 3iyfB1 ALA 361 HA 0.00 0.16 0.51 -0.75 4.34 4.26 3iyfB1 ALA 361 HB3 0.00 -0.02 0.19 -0.04 1.41 1.55 3iyfB1 VAL 362 H 0.00 0.13 -0.48 -0.55 8.24 7.34 3iyfB1 VAL 362 HA -0.00 0.06 0.55 -0.75 4.13 3.98 3iyfB1 VAL 362 HB -0.00 0.13 -0.05 -0.04 2.12 2.16 3iyfB1 VAL 362 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 3iyfB1 VAL 362 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 3iyfB1 ASP 363 H -0.00 0.41 0.19 -0.55 8.40 8.44 3iyfB1 ASP 363 HA -0.00 0.17 0.57 -0.75 4.63 4.61 3iyfB1 ASP 363 HB2 -0.00 0.07 0.26 -0.04 2.71 2.99 3iyfB1 ASP 363 HB3 -0.00 -0.03 0.14 -0.04 2.70 2.77 3iyfB1 ASP 364 H -0.00 0.12 -0.33 -0.55 8.40 7.64 3iyfB1 ASP 364 HA -0.00 0.12 -0.05 -0.75 4.63 3.95 3iyfB1 ASP 364 HB2 -0.00 0.08 -0.06 -0.04 2.71 2.69 3iyfB1 ASP 364 HB3 -0.00 -0.01 -0.00 -0.04 2.70 2.64 3iyfB1 ALA 365 H -0.00 0.18 0.02 -0.55 8.40 8.06 3iyfB1 ALA 365 HA -0.00 -0.08 -0.03 -0.75 4.34 3.47 3iyfB1 ALA 365 HB3 0.00 0.09 0.07 -0.04 1.41 1.53 3iyfB1 VAL 366 H -0.00 0.70 -0.16 -0.55 8.24 8.23 3iyfB1 VAL 366 HA -0.00 0.03 0.63 -0.75 4.13 4.03 3iyfB1 VAL 366 HB -0.00 0.10 0.11 -0.04 2.12 2.29 3iyfB1 VAL 366 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.90 3iyfB1 VAL 366 HG23 -0.01 0.05 0.02 -0.04 0.95 0.97 3iyfB1 GLY 367 H -0.00 0.13 -0.20 -0.55 8.43 7.81 3iyfB1 GLY 367 HA2 -0.00 0.19 0.80 -0.51 4.01 4.48 3iyfB1 GLY 367 HA3 -0.00 0.10 0.36 -0.51 4.01 3.95 3iyfB1 VAL 368 H -0.00 0.39 -0.31 -0.55 8.24 7.78 3iyfB1 VAL 368 HA -0.00 0.10 0.06 -0.75 4.13 3.53 3iyfB1 VAL 368 HB -0.00 -0.12 0.12 -0.04 2.12 2.08 3iyfB1 VAL 368 HG13 -0.00 0.08 0.14 -0.04 0.97 1.15 3iyfB1 VAL 368 HG23 0.00 0.07 0.18 -0.04 0.95 1.16 3iyfB1 VAL 369 H -0.00 0.20 -0.62 -0.55 8.24 7.27 3iyfB1 VAL 369 HA -0.00 0.06 0.33 -0.75 4.13 3.76 3iyfB1 VAL 369 HB -0.00 0.17 0.04 -0.04 2.12 2.28 3iyfB1 VAL 369 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.86 3iyfB1 VAL 369 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 3iyfB1 GLY 370 H -0.00 0.43 -0.29 -0.55 8.43 8.02 3iyfB1 GLY 370 HA2 -0.00 -0.02 0.57 -0.51 4.01 4.05 3iyfB1 GLY 370 HA3 -0.00 0.31 0.43 -0.51 4.01 4.24 3iyfB1 CYS 371 H -0.00 0.10 -0.93 -0.55 8.50 7.12 3iyfB1 CYS 371 HA -0.00 0.23 1.00 -0.75 4.58 5.06 3iyfB1 CYS 371 HB2 -0.00 0.19 -0.17 -0.04 2.97 2.95 3iyfB1 CYS 371 HB3 -0.00 -0.14 0.10 -0.04 2.97 2.89 3iyfB1 THR 372 H -0.00 0.19 -0.22 -0.55 8.28 7.71 3iyfB1 THR 372 HA -0.00 0.63 -0.40 -0.75 4.39 3.87 3iyfB1 THR 372 HB 0.00 -0.07 0.06 -0.04 4.32 4.27 3iyfB1 THR 372 HG23 0.00 0.03 0.19 -0.04 1.22 1.41 3iyfB1 ILE 373 H -0.00 0.23 -0.11 -0.55 8.25 7.82 3iyfB1 ILE 373 HA -0.00 0.03 0.06 -0.75 4.18 3.51 3iyfB1 ILE 373 HB -0.00 0.00 -0.15 -0.04 1.89 1.70 3iyfB1 ILE 373 HG12 -0.00 0.42 0.13 -0.04 1.49 1.99 3iyfB1 ILE 373 HG13 -0.00 -0.00 -0.07 -0.04 1.21 1.09 3iyfB1 ILE 373 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 3iyfB1 ILE 373 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.75 3iyfB1 GLU 374 H -0.00 0.30 -0.19 -0.55 8.60 8.16 3iyfB1 GLU 374 HA -0.00 0.27 0.44 -0.75 4.29 4.25 3iyfB1 GLU 374 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.09 3iyfB1 GLU 374 HB3 -0.00 0.03 0.18 -0.04 1.99 2.16 3iyfB1 GLU 374 HG2 -0.00 0.46 -1.45 -0.04 2.34 1.30 3iyfB1 GLU 374 HG3 -0.00 -0.03 -0.12 -0.04 2.34 2.15 3iyfB1 ASP 375 H -0.00 -0.11 -0.11 -0.55 8.40 7.63 3iyfB1 ASP 375 HA -0.00 -0.07 -0.12 -0.75 4.63 3.68 3iyfB1 ASP 375 HB2 -0.00 0.34 0.41 -0.04 2.71 3.41 3iyfB1 ASP 375 HB3 -0.00 0.09 0.17 -0.04 2.70 2.92 3iyfB1 GLY 376 H -0.00 0.14 -0.10 -0.55 8.43 7.93 3iyfB1 GLY 376 HA2 0.00 0.07 -0.02 -0.51 4.01 3.55 3iyfB1 GLY 376 HA3 0.00 -0.04 0.02 -0.51 4.01 3.48 3iyfB1 ARG 377 H 0.00 0.54 0.39 -0.55 8.46 8.84 3iyfB1 ARG 377 HA 0.00 0.18 1.00 -0.75 4.34 4.77 3iyfB1 ARG 377 HB2 0.00 -0.03 -0.14 -0.04 1.90 1.70 3iyfB1 ARG 377 HB3 0.00 0.06 -0.32 -0.04 1.80 1.51 3iyfB1 ARG 377 HG2 0.00 -0.01 -0.08 -0.04 1.67 1.54 3iyfB1 ARG 377 HG3 -0.00 -0.09 -0.22 -0.04 1.67 1.31 3iyfB1 ARG 377 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 3iyfB1 ARG 377 HD3 -0.00 0.10 -0.00 -0.04 3.22 3.28 3iyfB1 ILE 378 H 0.00 0.18 0.13 -0.55 8.25 8.01 3iyfB1 ILE 378 HA 0.01 0.10 0.31 -0.75 4.18 3.84 3iyfB1 ILE 378 HB 0.01 0.03 -0.02 -0.04 1.89 1.86 3iyfB1 ILE 378 HG12 0.01 0.12 0.04 -0.04 1.49 1.61 3iyfB1 ILE 378 HG13 0.01 -0.10 0.05 -0.04 1.21 1.13 3iyfB1 ILE 378 HG23 0.00 -0.00 -0.23 -0.04 0.93 0.66 3iyfB1 ILE 378 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 3iyfB1 VAL 379 H 0.01 0.50 0.30 -0.55 8.24 8.50 3iyfB1 VAL 379 HA 0.02 -0.06 -0.54 -0.75 4.13 2.79 3iyfB1 VAL 379 HB 0.01 0.14 0.46 -0.04 2.12 2.68 3iyfB1 VAL 379 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 3iyfB1 VAL 379 HG23 0.02 -0.00 -0.01 -0.04 0.95 0.92 3iyfB1 SER 380 H 0.03 0.14 0.00 -0.55 8.46 8.09 3iyfB1 SER 380 HA 0.02 0.24 0.80 -0.75 4.49 4.80 3iyfB1 SER 380 HB2 0.05 0.08 -0.05 -0.04 3.95 4.00 3iyfB1 SER 380 HB3 0.08 -0.12 0.00 -0.04 3.93 3.85 3iyfB1 GLY 381 H 0.01 0.15 0.32 -0.55 8.43 8.37 3iyfB1 GLY 381 HA2 -0.00 0.01 -0.21 -0.51 4.01 3.30 3iyfB1 GLY 381 HA3 0.00 0.11 -0.01 -0.51 4.01 3.61 3iyfB1 GLY 382 H -0.00 0.22 0.09 -0.55 8.43 8.19 3iyfB1 GLY 382 HA2 -0.02 0.05 0.33 -0.51 4.01 3.85 3iyfB1 GLY 382 HA3 -0.02 0.16 0.33 -0.51 4.01 3.97 3iyfB1 GLY 383 H -0.01 0.18 0.07 -0.55 8.43 8.13 3iyfB1 GLY 383 HA2 -0.02 0.01 0.33 -0.51 4.01 3.82 3iyfB1 GLY 383 HA3 -0.02 0.10 0.44 -0.51 4.01 4.02 3iyfB1 SER 384 H 0.03 0.06 -0.32 -0.55 8.46 7.67 3iyfB1 SER 384 HA 0.01 0.33 0.54 -0.75 4.49 4.63 3iyfB1 SER 384 HB2 0.09 -0.19 -0.19 -0.04 3.95 3.62 3iyfB1 SER 384 HB3 0.23 0.27 -0.23 -0.04 3.93 4.16 3iyfB1 THR 385 H -0.05 0.00 -0.04 -0.55 8.28 7.64 3iyfB1 THR 385 HA -0.09 0.35 0.76 -0.75 4.39 4.65 3iyfB1 THR 385 HB -0.03 -0.08 0.18 -0.04 4.32 4.36 3iyfB1 THR 385 HG23 -0.03 0.01 -0.01 -0.04 1.22 1.16 3iyfB1 GLU 386 H -0.07 -0.05 -0.05 -0.55 8.60 7.89 3iyfB1 GLU 386 HA -0.04 0.12 0.20 -0.75 4.29 3.82 3iyfB1 GLU 386 HB2 -0.04 0.03 -0.01 -0.04 2.09 2.03 3iyfB1 GLU 386 HB3 -0.04 0.22 0.05 -0.04 1.99 2.18 3iyfB1 GLU 386 HG2 -0.05 -0.14 -0.11 -0.04 2.34 2.01 3iyfB1 GLU 386 HG3 -0.03 0.06 0.12 -0.04 2.34 2.45 3iyfB1 VAL 387 H -0.07 0.28 0.04 -0.55 8.24 7.93 3iyfB1 VAL 387 HA -0.04 0.07 0.64 -0.75 4.13 4.04 3iyfB1 VAL 387 HB -0.03 0.00 -0.03 -0.04 2.12 2.03 3iyfB1 VAL 387 HG13 -0.02 -0.00 0.13 -0.04 0.97 1.04 3iyfB1 VAL 387 HG23 -0.10 0.04 0.03 -0.04 0.95 0.88 3iyfB1 GLU 388 H -0.22 0.04 -0.80 -0.55 8.60 7.07 3iyfB1 GLU 388 HA -0.12 0.07 0.16 -0.75 4.29 3.64 3iyfB1 GLU 388 HB2 -0.57 0.04 -0.08 -0.04 2.09 1.43 3iyfB1 GLU 388 HB3 -0.29 0.15 -0.06 -0.04 1.99 1.76 3iyfB1 GLU 388 HG2 -0.04 0.07 -0.05 -0.04 2.34 2.28 3iyfB1 GLU 388 HG3 -0.05 -0.04 -0.10 -0.04 2.34 2.11 3iyfB1 LEU 389 H -0.09 0.43 -0.05 -0.55 8.37 8.11 3iyfB1 LEU 389 HA -0.04 0.00 0.05 -0.75 4.35 3.61 3iyfB1 LEU 389 HB2 -0.03 0.12 0.02 -0.04 1.64 1.70 3iyfB1 LEU 389 HB3 -0.01 -0.06 -0.31 -0.04 1.64 1.23 3iyfB1 LEU 389 HG -0.04 0.30 -0.02 -0.04 1.64 1.85 3iyfB1 LEU 389 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 3iyfB1 LEU 389 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 3iyfB1 SER 390 H -0.04 0.65 -0.37 -0.55 8.46 8.15 3iyfB1 SER 390 HA 0.00 0.00 0.65 -0.75 4.49 4.39 3iyfB1 SER 390 HB2 -0.02 0.06 0.23 -0.04 3.95 4.17 3iyfB1 SER 390 HB3 -0.02 0.37 0.22 -0.04 3.93 4.46 3iyfB1 MET 391 H -0.02 0.58 0.03 -0.55 8.47 8.51 3iyfB1 MET 391 HA 0.01 0.01 -0.06 -0.75 4.52 3.73 3iyfB1 MET 391 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 3iyfB1 MET 391 HB3 0.01 -0.05 0.06 -0.04 2.03 2.00 3iyfB1 MET 391 HG2 -0.01 0.33 0.18 -0.04 2.63 3.09 3iyfB1 MET 391 HG3 -0.00 0.13 0.16 -0.04 2.56 2.81 3iyfB1 MET 391 HE3 0.02 -0.07 -0.15 -0.04 2.10 1.86 3iyfB1 LYS 392 H -0.00 0.25 -0.55 -0.55 8.42 7.56 3iyfB1 LYS 392 HA 0.02 0.13 0.29 -0.75 4.32 4.01 3iyfB1 LYS 392 HB2 -0.01 0.06 -0.12 -0.04 1.87 1.76 3iyfB1 LYS 392 HB3 0.00 -0.02 -0.07 -0.04 1.79 1.67 3iyfB1 LYS 392 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.32 3iyfB1 LYS 392 HG3 -0.01 0.24 -0.07 -0.04 1.46 1.59 3iyfB1 LYS 392 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.53 3iyfB1 LYS 392 HD3 0.00 0.03 -0.08 -0.04 1.68 1.59 3iyfB1 LYS 392 HE2 -0.02 -0.00 -0.15 -0.04 2.99 2.78 3iyfB1 LYS 392 HE3 -0.03 -0.04 -0.25 -0.04 2.99 2.63 3iyfB1 LEU 393 H 0.02 0.40 -0.23 -0.55 8.37 8.01 3iyfB1 LEU 393 HA 0.11 0.11 0.59 -0.75 4.35 4.41 3iyfB1 LEU 393 HB2 0.01 0.23 0.25 -0.04 1.64 2.09 3iyfB1 LEU 393 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 3iyfB1 LEU 393 HG -0.05 -0.08 -0.22 -0.04 1.64 1.25 3iyfB1 LEU 393 HD13 -0.06 0.07 -0.01 -0.04 0.93 0.90 3iyfB1 LEU 393 HD23 -0.22 -0.02 -0.11 -0.04 0.89 0.50 3iyfB1 ARG 394 H 0.04 0.35 -0.14 -0.55 8.46 8.16 3iyfB1 ARG 394 HA 0.04 -0.03 -0.20 -0.75 4.34 3.40 3iyfB1 ARG 394 HB2 0.02 0.07 -0.01 -0.04 1.90 1.94 3iyfB1 ARG 394 HB3 0.02 0.12 -0.05 -0.04 1.80 1.86 3iyfB1 ARG 394 HG2 0.01 0.03 -0.16 -0.04 1.67 1.51 3iyfB1 ARG 394 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 3iyfB1 ARG 394 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 3iyfB1 ARG 394 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 3iyfB1 GLU 395 H 0.05 0.16 -0.43 -0.55 8.60 7.83 3iyfB1 GLU 395 HA 0.02 -0.00 0.62 -0.75 4.29 4.17 3iyfB1 GLU 395 HB2 0.03 0.05 0.11 -0.04 2.09 2.24 3iyfB1 GLU 395 HB3 0.01 -0.04 0.17 -0.04 1.99 2.09 3iyfB1 GLU 395 HG2 0.02 -0.12 -0.23 -0.04 2.34 1.97 3iyfB1 GLU 395 HG3 0.02 0.45 0.14 -0.04 2.34 2.91 3iyfB1 TYR 396 H 0.15 0.31 -0.38 -0.55 8.29 7.82 3iyfB1 TYR 396 HA -0.01 0.02 0.46 -0.75 4.56 4.27 3iyfB1 TYR 396 HB2 -0.02 0.04 0.04 -0.04 3.06 3.09 3iyfB1 TYR 396 HB3 -0.02 0.02 0.07 -0.04 2.98 3.02 3iyfB1 TYR 396 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.03 3iyfB1 TYR 396 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.75 3iyfB1 ALA 397 H 0.05 0.66 -0.01 -0.55 8.40 8.55 3iyfB1 ALA 397 HA -0.13 -0.03 0.54 -0.75 4.34 3.97 3iyfB1 ALA 397 HB3 0.00 0.06 0.03 -0.04 1.41 1.47 3iyfB1 GLU 398 H -0.04 0.37 -0.05 -0.55 8.60 8.33 3iyfB1 GLU 398 HA -0.05 -0.01 0.13 -0.75 4.29 3.60 3iyfB1 GLU 398 HB2 -0.02 0.13 0.16 -0.04 2.09 2.32 3iyfB1 GLU 398 HB3 -0.02 -0.02 0.17 -0.04 1.99 2.07 3iyfB1 GLU 398 HG2 -0.01 -0.08 -0.00 -0.04 2.34 2.20 3iyfB1 GLU 398 HG3 -0.01 0.12 0.08 -0.04 2.34 2.49 3iyfB1 GLY 399 H -0.15 -0.03 -0.91 -0.55 8.43 6.79 3iyfB1 GLY 399 HA2 -0.08 0.06 0.35 -0.51 4.01 3.82 3iyfB1 GLY 399 HA3 -0.18 0.06 0.19 -0.51 4.01 3.57 3iyfB1 ILE 400 H -0.25 0.38 -0.05 -0.55 8.25 7.78 3iyfB1 ILE 400 HA -0.14 0.08 0.29 -0.75 4.18 3.65 3iyfB1 ILE 400 HB -0.09 -0.00 0.09 -0.04 1.89 1.85 3iyfB1 ILE 400 HG12 -0.27 0.10 0.18 -0.04 1.49 1.46 3iyfB1 ILE 400 HG13 -0.09 -0.15 -0.23 -0.04 1.21 0.69 3iyfB1 ILE 400 HG23 -0.28 0.02 0.04 -0.04 0.93 0.66 3iyfB1 ILE 400 HD13 -0.22 0.00 0.04 -0.04 0.88 0.66 3iyfB1 SER 401 H -0.07 0.17 -0.07 -0.55 8.46 7.94 3iyfB1 SER 401 HA -0.04 0.01 0.31 -0.75 4.49 4.02 3iyfB1 SER 401 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.93 3iyfB1 SER 401 HB3 -0.03 0.14 -0.06 -0.04 3.93 3.94 3iyfB1 GLY 402 H -0.01 0.18 0.12 -0.55 8.43 8.16 3iyfB1 GLY 402 HA2 -0.00 0.08 0.26 -0.51 4.01 3.83 3iyfB1 GLY 402 HA3 -0.00 0.20 0.76 -0.51 4.01 4.46 3iyfB1 ARG 403 H 0.00 0.21 0.13 -0.55 8.46 8.24 3iyfB1 ARG 403 HA 0.01 0.08 0.34 -0.75 4.34 4.01 3iyfB1 ARG 403 HB2 0.00 0.02 0.11 -0.04 1.90 1.99 3iyfB1 ARG 403 HB3 0.01 0.04 0.26 -0.04 1.80 2.07 3iyfB1 ARG 403 HG2 0.01 0.05 0.01 -0.04 1.67 1.70 3iyfB1 ARG 403 HG3 0.01 0.00 0.09 -0.04 1.67 1.73 3iyfB1 ARG 403 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 3iyfB1 ARG 403 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 3iyfB1 GLU 404 H 0.01 0.21 -0.15 -0.55 8.60 8.12 3iyfB1 GLU 404 HA 0.05 0.07 -0.08 -0.75 4.29 3.57 3iyfB1 GLU 404 HB2 0.01 0.13 -0.06 -0.04 2.09 2.13 3iyfB1 GLU 404 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 3iyfB1 GLU 404 HG2 0.02 0.09 0.00 -0.04 2.34 2.40 3iyfB1 GLU 404 HG3 0.03 0.08 -0.31 -0.04 2.34 2.10 3iyfB1 GLN 405 H 0.01 0.13 -0.72 -0.55 8.47 7.33 3iyfB1 GLN 405 HA -0.02 0.09 0.36 -0.75 4.36 4.04 3iyfB1 GLN 405 HB2 -0.01 -0.12 -0.06 -0.04 2.15 1.92 3iyfB1 GLN 405 HB3 0.01 0.19 0.00 -0.04 2.02 2.18 3iyfB1 GLN 405 HG2 0.01 -0.03 -0.48 -0.04 2.40 1.86 3iyfB1 GLN 405 HG3 -0.01 0.01 -0.18 -0.04 2.39 2.16 3iyfB1 GLN 405 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 3iyfB1 GLN 405 HE22 -0.01 0.02 -0.15 -0.04 7.69 7.50 3iyfB1 LEU 406 H 0.04 0.47 -0.10 -0.55 8.37 8.23 3iyfB1 LEU 406 HA 0.06 0.03 0.18 -0.75 4.35 3.86 3iyfB1 LEU 406 HB2 0.04 0.05 0.17 -0.04 1.64 1.86 3iyfB1 LEU 406 HB3 0.04 0.01 0.10 -0.04 1.64 1.75 3iyfB1 LEU 406 HG 0.02 -0.20 -0.07 -0.04 1.64 1.35 3iyfB1 LEU 406 HD13 0.02 0.10 0.16 -0.04 0.93 1.17 3iyfB1 LEU 406 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 3iyfB1 ALA 407 H 0.13 0.17 -0.40 -0.55 8.40 7.75 3iyfB1 ALA 407 HA 0.64 0.08 0.24 -0.75 4.34 4.55 3iyfB1 ALA 407 HB3 0.38 0.07 0.02 -0.04 1.41 1.84 3iyfB1 VAL 408 H 0.13 0.49 -0.01 -0.55 8.24 8.30 3iyfB1 VAL 408 HA -0.01 0.03 0.50 -0.75 4.13 3.89 3iyfB1 VAL 408 HB 0.14 -0.03 0.09 -0.04 2.12 2.28 3iyfB1 VAL 408 HG13 0.14 0.01 0.08 -0.04 0.97 1.16 3iyfB1 VAL 408 HG23 0.03 0.04 0.17 -0.04 0.95 1.15 3iyfB1 ARG 409 H 0.06 0.42 -0.36 -0.55 8.46 8.03 3iyfB1 ARG 409 HA 0.04 0.04 0.03 -0.75 4.34 3.69 3iyfB1 ARG 409 HB2 0.05 -0.00 -0.40 -0.04 1.90 1.50 3iyfB1 ARG 409 HB3 0.03 -0.03 -0.45 -0.04 1.80 1.31 3iyfB1 ARG 409 HG2 0.02 -0.02 -0.11 -0.04 1.67 1.51 3iyfB1 ARG 409 HG3 0.03 0.31 -0.07 -0.04 1.67 1.90 3iyfB1 ARG 409 HD2 0.02 -0.03 -0.20 -0.04 3.22 2.96 3iyfB1 ARG 409 HD3 0.03 0.00 -0.12 -0.04 3.22 3.10 3iyfB1 ALA 410 H 0.07 0.39 -0.06 -0.55 8.40 8.24 3iyfB1 ALA 410 HA 0.02 0.04 0.10 -0.75 4.34 3.75 3iyfB1 ALA 410 HB3 0.13 0.06 0.08 -0.04 1.41 1.63 3iyfB1 PHE 411 H -0.03 0.41 -0.07 -0.55 8.34 8.10 3iyfB1 PHE 411 HA -0.24 0.17 0.95 -0.75 4.62 4.75 3iyfB1 PHE 411 HB2 -0.90 0.07 0.12 -0.04 3.15 2.40 3iyfB1 PHE 411 HB3 -0.32 0.06 0.25 -0.04 3.06 3.01 3iyfB1 PHE 411 HD2 -0.33 -0.03 0.03 -0.04 7.28 6.91 3iyfB1 PHE 411 HE2 -0.03 -0.01 0.03 -0.04 7.38 7.33 3iyfB1 PHE 411 HZ -0.04 0.01 0.05 -0.04 7.32 7.30 3iyfB1 ALA 412 H 0.05 0.16 0.03 -0.55 8.40 8.09 3iyfB1 ALA 412 HA 0.06 0.09 0.10 -0.75 4.34 3.83 3iyfB1 ALA 412 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 3iyfB1 ASP 413 H 0.01 0.21 -0.19 -0.55 8.40 7.88 3iyfB1 ASP 413 HA -0.01 0.12 0.45 -0.75 4.63 4.44 3iyfB1 ASP 413 HB2 0.01 0.35 0.20 -0.04 2.71 3.23 3iyfB1 ASP 413 HB3 -0.01 -0.01 -0.00 -0.04 2.70 2.64 3iyfB1 ALA 414 H -0.06 0.28 -0.51 -0.55 8.40 7.56 3iyfB1 ALA 414 HA -0.15 0.21 0.28 -0.75 4.34 3.93 3iyfB1 ALA 414 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 3iyfB1 LEU 415 H -0.06 0.35 0.05 -0.55 8.37 8.16 3iyfB1 LEU 415 HA -0.04 0.05 0.06 -0.75 4.35 3.66 3iyfB1 LEU 415 HB2 -0.02 -0.05 0.03 -0.04 1.64 1.56 3iyfB1 LEU 415 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.68 3iyfB1 LEU 415 HG 0.01 0.19 0.13 -0.04 1.64 1.92 3iyfB1 LEU 415 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 3iyfB1 LEU 415 HD23 0.07 0.00 -0.00 -0.04 0.89 0.92 3iyfB1 GLU 416 H -0.04 0.26 -0.85 -0.55 8.60 7.43 3iyfB1 GLU 416 HA -0.03 0.04 0.58 -0.75 4.29 4.13 3iyfB1 GLU 416 HB2 -0.02 0.09 -0.12 -0.04 2.09 2.00 3iyfB1 GLU 416 HB3 -0.02 0.11 -0.46 -0.04 1.99 1.58 3iyfB1 GLU 416 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.22 3iyfB1 GLU 416 HG3 -0.02 -0.07 0.06 -0.04 2.34 2.27 3iyfB1 VAL 417 H -0.05 0.44 -0.22 -0.55 8.24 7.87 3iyfB1 VAL 417 HA -0.05 0.10 0.24 -0.75 4.13 3.67 3iyfB1 VAL 417 HB -0.04 -0.02 0.10 -0.04 2.12 2.12 3iyfB1 VAL 417 HG13 -0.03 -0.02 0.14 -0.04 0.97 1.02 3iyfB1 VAL 417 HG23 -0.04 0.04 0.06 -0.04 0.95 0.97 3iyfB1 ILE 418 H -0.04 0.26 -0.23 -0.55 8.25 7.69 3iyfB1 ILE 418 HA -0.03 0.09 -0.14 -0.75 4.18 3.34 3iyfB1 ILE 418 HB -0.04 0.11 0.10 -0.04 1.89 2.02 3iyfB1 ILE 418 HG12 -0.03 0.03 -0.02 -0.04 1.49 1.42 3iyfB1 ILE 418 HG13 -0.03 0.00 -0.06 -0.04 1.21 1.08 3iyfB1 ILE 418 HG23 -0.03 -0.00 -0.24 -0.04 0.93 0.62 3iyfB1 ILE 418 HD13 -0.04 0.00 -0.13 -0.04 0.88 0.67 3iyfB1 PRO 419 HA -0.03 0.07 0.31 -0.51 4.44 4.28 3iyfB1 PRO 419 HB2 -0.02 0.08 0.18 -0.04 2.28 2.48 3iyfB1 PRO 419 HB3 -0.02 0.09 0.16 -0.04 2.02 2.21 3iyfB1 PRO 419 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 3iyfB1 PRO 419 HG3 -0.03 -0.09 0.13 -0.04 2.03 2.00 3iyfB1 PRO 419 HD2 -0.03 0.08 0.14 -0.04 3.68 3.83 3iyfB1 PRO 419 HD3 -0.03 0.11 0.18 -0.04 3.65 3.86 3iyfB1 ARG 420 H -0.03 0.23 -0.96 -0.55 8.46 7.15 3iyfB1 ARG 420 HA -0.02 -0.05 -0.43 -0.75 4.34 3.09 3iyfB1 ARG 420 HB2 -0.02 0.36 0.05 -0.04 1.90 2.25 3iyfB1 ARG 420 HB3 -0.02 -0.03 -0.15 -0.04 1.80 1.56 3iyfB1 ARG 420 HG2 -0.02 0.00 -0.21 -0.04 1.67 1.41 3iyfB1 ARG 420 HG3 -0.02 -0.11 -0.14 -0.04 1.67 1.37 3iyfB1 ARG 420 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 3iyfB1 ARG 420 HD3 -0.02 0.07 -0.05 -0.04 3.22 3.18 3iyfB1 THR 421 H -0.03 0.65 0.21 -0.55 8.28 8.56 3iyfB1 THR 421 HA -0.02 0.02 0.72 -0.75 4.39 4.35 3iyfB1 THR 421 HB -0.03 0.14 -0.00 -0.04 4.32 4.39 3iyfB1 THR 421 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 3iyfB1 LEU 422 H -0.03 0.51 -0.09 -0.55 8.37 8.21 3iyfB1 LEU 422 HA -0.04 0.09 0.51 -0.75 4.35 4.16 3iyfB1 LEU 422 HB2 -0.04 0.23 -0.03 -0.04 1.64 1.76 3iyfB1 LEU 422 HB3 -0.05 -0.08 -0.18 -0.04 1.64 1.29 3iyfB1 LEU 422 HG -0.03 0.06 -0.07 -0.04 1.64 1.56 3iyfB1 LEU 422 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.68 3iyfB1 LEU 422 HD23 -0.05 -0.04 0.00 -0.04 0.89 0.76 3iyfB1 ALA 423 H -0.03 0.27 -0.20 -0.55 8.40 7.89 3iyfB1 ALA 423 HA -0.03 0.06 0.48 -0.75 4.34 4.09 3iyfB1 ALA 423 HB3 -0.02 0.07 0.01 -0.04 1.41 1.44 3iyfB1 GLU 424 H -0.02 0.25 -0.00 -0.55 8.60 8.28 3iyfB1 GLU 424 HA -0.01 0.23 0.37 -0.75 4.29 4.12 3iyfB1 GLU 424 HB2 -0.02 0.05 0.31 -0.04 2.09 2.39 3iyfB1 GLU 424 HB3 -0.01 0.02 -0.10 -0.04 1.99 1.86 3iyfB1 GLU 424 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.34 3iyfB1 GLU 424 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.36 3iyfB1 ASN 425 H -0.02 0.47 -0.18 -0.55 8.53 8.25 3iyfB1 ASN 425 HA -0.02 0.07 0.43 -0.75 4.76 4.49 3iyfB1 ASN 425 HB2 -0.03 -0.12 -0.16 -0.04 2.88 2.53 3iyfB1 ASN 425 HB3 -0.02 0.43 -0.08 -0.04 2.79 3.08 3iyfB1 ASN 425 HD21 -0.02 -0.10 0.03 -0.04 7.03 6.89 3iyfB1 ASN 425 HD22 -0.02 -0.04 0.09 -0.04 7.74 7.73 3iyfB1 ALA 426 H -0.03 0.20 -0.35 -0.55 8.40 7.67 3iyfB1 ALA 426 HA -0.01 0.13 0.19 -0.75 4.34 3.89 3iyfB1 ALA 426 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 3iyfB1 GLY 427 H -0.01 0.20 -0.41 -0.55 8.43 7.66 3iyfB1 GLY 427 HA2 -0.01 0.25 0.31 -0.51 4.01 4.05 3iyfB1 GLY 427 HA3 -0.00 0.04 -0.15 -0.51 4.01 3.38 3iyfB1 LEU 428 H -0.01 0.14 -0.33 -0.55 8.37 7.63 3iyfB1 LEU 428 HA -0.00 0.05 0.67 -0.75 4.35 4.32 3iyfB1 LEU 428 HB2 -0.01 0.07 -0.07 -0.04 1.64 1.59 3iyfB1 LEU 428 HB3 -0.01 -0.03 -0.24 -0.04 1.64 1.32 3iyfB1 LEU 428 HG -0.00 -0.14 0.06 -0.04 1.64 1.52 3iyfB1 LEU 428 HD13 0.00 0.04 -0.02 -0.04 0.93 0.91 3iyfB1 LEU 428 HD23 -0.00 0.03 -0.10 -0.04 0.89 0.77 3iyfB1 ASP 429 H -0.00 0.14 0.14 -0.55 8.40 8.13 3iyfB1 ASP 429 HA -0.01 0.04 0.63 -0.75 4.63 4.53 3iyfB1 ASP 429 HB2 -0.00 0.13 0.06 -0.04 2.71 2.86 3iyfB1 ASP 429 HB3 -0.00 -0.03 0.12 -0.04 2.70 2.75 3iyfB1 ALA 430 H -0.01 0.22 0.19 -0.55 8.40 8.25 3iyfB1 ALA 430 HA -0.01 0.08 0.19 -0.75 4.34 3.85 3iyfB1 ALA 430 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 3iyfB1 ILE 431 H -0.00 0.12 -0.01 -0.55 8.25 7.81 3iyfB1 ILE 431 HA -0.00 0.12 0.70 -0.75 4.18 4.24 3iyfB1 ILE 431 HB -0.00 0.04 0.09 -0.04 1.89 1.98 3iyfB1 ILE 431 HG12 -0.00 0.02 -0.73 -0.04 1.49 0.73 3iyfB1 ILE 431 HG13 -0.00 0.02 0.00 -0.04 1.21 1.19 3iyfB1 ILE 431 HG23 -0.00 0.01 0.00 -0.04 0.93 0.90 3iyfB1 ILE 431 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3iyfB1 GLU 432 H -0.00 0.04 -0.38 -0.55 8.60 7.71 3iyfB1 GLU 432 HA 0.00 0.31 0.96 -0.75 4.29 4.81 3iyfB1 GLU 432 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 3iyfB1 GLU 432 HB3 0.00 0.06 0.01 -0.04 1.99 2.01 3iyfB1 GLU 432 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 3iyfB1 GLU 432 HG3 0.00 -0.04 -0.05 -0.04 2.34 2.21 3iyfB1 ILE 433 H -0.00 0.30 -0.11 -0.55 8.25 7.89 3iyfB1 ILE 433 HA 0.00 0.05 0.20 -0.75 4.18 3.67 3iyfB1 ILE 433 HB -0.01 0.05 0.09 -0.04 1.89 1.98 3iyfB1 ILE 433 HG12 -0.00 -0.13 -0.04 -0.04 1.49 1.28 3iyfB1 ILE 433 HG13 -0.01 0.30 0.08 -0.04 1.21 1.54 3iyfB1 ILE 433 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.72 3iyfB1 ILE 433 HD13 -0.01 0.00 -0.17 -0.04 0.88 0.67 3iyfB1 LEU 434 H -0.00 0.44 -0.09 -0.55 8.37 8.17 3iyfB1 LEU 434 HA 0.00 -0.03 0.54 -0.75 4.35 4.11 3iyfB1 LEU 434 HB2 -0.00 0.12 0.18 -0.04 1.64 1.91 3iyfB1 LEU 434 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 3iyfB1 LEU 434 HG -0.01 0.02 0.01 -0.04 1.64 1.63 3iyfB1 LEU 434 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.93 3iyfB1 LEU 434 HD23 -0.01 0.12 0.03 -0.04 0.89 0.99 3iyfB1 VAL 435 H 0.00 0.27 -0.53 -0.55 8.24 7.43 3iyfB1 VAL 435 HA 0.01 -0.02 -0.15 -0.75 4.13 3.22 3iyfB1 VAL 435 HB 0.00 0.08 -0.04 -0.04 2.12 2.12 3iyfB1 VAL 435 HG13 0.01 -0.01 0.01 -0.04 0.97 0.93 3iyfB1 VAL 435 HG23 0.00 0.04 0.06 -0.04 0.95 1.02 3iyfB1 LYS 436 H 0.01 0.40 -0.05 -0.55 8.42 8.22 3iyfB1 LYS 436 HA 0.01 0.07 0.74 -0.75 4.32 4.39 3iyfB1 LYS 436 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 3iyfB1 LYS 436 HB3 0.01 -0.08 0.07 -0.04 1.79 1.74 3iyfB1 LYS 436 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 3iyfB1 LYS 436 HG3 0.00 0.53 -0.05 -0.04 1.46 1.90 3iyfB1 LYS 436 HD2 0.00 -0.08 -0.19 -0.04 1.69 1.37 3iyfB1 LYS 436 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.53 3iyfB1 LYS 436 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 3iyfB1 LYS 436 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 3iyfB1 VAL 437 H 0.02 0.73 0.02 -0.55 8.24 8.45 3iyfB1 VAL 437 HA 0.05 -0.01 0.15 -0.75 4.13 3.56 3iyfB1 VAL 437 HB 0.02 0.09 0.18 -0.04 2.12 2.37 3iyfB1 VAL 437 HG13 0.08 0.04 -0.08 -0.04 0.97 0.96 3iyfB1 VAL 437 HG23 0.02 0.01 -0.07 -0.04 0.95 0.88 3iyfB1 ARG 438 H 0.03 0.62 0.09 -0.55 8.46 8.65 3iyfB1 ARG 438 HA 0.04 0.01 0.16 -0.75 4.34 3.80 3iyfB1 ARG 438 HB2 0.02 0.18 0.08 -0.04 1.90 2.13 3iyfB1 ARG 438 HB3 0.02 0.03 -0.03 -0.04 1.80 1.78 3iyfB1 ARG 438 HG2 0.01 0.03 0.07 -0.04 1.67 1.73 3iyfB1 ARG 438 HG3 0.00 -0.02 0.08 -0.04 1.67 1.70 3iyfB1 ARG 438 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.15 3iyfB1 ARG 438 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.13 3iyfB1 ALA 439 H 0.02 0.29 -0.25 -0.55 8.40 7.91 3iyfB1 ALA 439 HA 0.02 0.03 0.32 -0.75 4.34 3.97 3iyfB1 ALA 439 HB3 0.01 0.05 0.13 -0.04 1.41 1.57 3iyfB1 ALA 440 H 0.03 0.33 -0.39 -0.55 8.40 7.83 3iyfB1 ALA 440 HA -0.00 0.03 0.25 -0.75 4.34 3.85 3iyfB1 ALA 440 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 3iyfB1 HIS 441 H 0.11 0.43 -0.02 -0.55 8.41 8.39 3iyfB1 HIS 441 HA -0.00 0.13 0.93 -0.75 4.63 4.93 3iyfB1 HIS 441 HB2 -0.00 0.17 0.09 -0.04 3.26 3.47 3iyfB1 HIS 441 HB3 -0.00 -0.04 -0.18 -0.04 3.20 2.94 3iyfB1 HIS 441 HD2 -0.00 0.16 0.16 -0.04 6.97 7.24 3iyfB1 HIS 441 HE1 -0.00 0.30 0.00 -0.04 7.75 8.01 3iyfB1 ALA 442 H 0.09 0.47 -0.01 -0.55 8.40 8.40 3iyfB1 ALA 442 HA 0.06 0.10 0.61 -0.75 4.34 4.36 3iyfB1 ALA 442 HB3 0.03 0.01 -0.00 -0.04 1.41 1.41 3iyfB1 SER 443 H 0.02 -0.04 -0.78 -0.55 8.46 7.11 3iyfB1 SER 443 HA 0.01 0.21 0.06 -0.75 4.49 4.01 3iyfB1 SER 443 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 3iyfB1 SER 443 HB3 0.00 -0.04 0.19 -0.04 3.93 4.04 3iyfB1 ASN 444 H -0.04 0.24 0.01 -0.55 8.53 8.20 3iyfB1 ASN 444 HA -0.03 0.06 -0.29 -0.75 4.76 3.75 3iyfB1 ASN 444 HB2 -0.11 0.29 0.28 -0.04 2.88 3.30 3iyfB1 ASN 444 HB3 -0.08 -0.13 -0.02 -0.04 2.79 2.52 3iyfB1 ASN 444 HD21 -0.03 -0.05 0.00 -0.04 7.03 6.91 3iyfB1 ASN 444 HD22 -0.05 0.09 0.03 -0.04 7.74 7.77 3iyfB1 GLY 445 H -0.14 0.28 0.39 -0.55 8.43 8.41 3iyfB1 GLY 445 HA2 0.05 0.15 0.23 -0.51 4.01 3.92 3iyfB1 GLY 445 HA3 -0.00 0.15 0.87 -0.51 4.01 4.52 3iyfB1 ASN 446 H 0.02 0.14 0.22 -0.55 8.53 8.37 3iyfB1 ASN 446 HA 0.20 0.06 0.03 -0.75 4.76 4.30 3iyfB1 ASN 446 HB2 0.06 0.36 -0.09 -0.04 2.88 3.16 3iyfB1 ASN 446 HB3 0.05 0.02 0.25 -0.04 2.79 3.08 3iyfB1 ASN 446 HD21 0.01 -0.06 0.12 -0.04 7.03 7.06 3iyfB1 ASN 446 HD22 0.02 0.24 0.20 -0.04 7.74 8.17 3iyfB1 LYS 447 H 0.01 0.04 0.02 -0.55 8.42 7.94 3iyfB1 LYS 447 HA 0.04 0.11 0.60 -0.75 4.32 4.32 3iyfB1 LYS 447 HB2 -0.00 -0.20 -0.42 -0.04 1.87 1.20 3iyfB1 LYS 447 HB3 0.01 0.08 -0.05 -0.04 1.79 1.79 3iyfB1 LYS 447 HG2 -0.00 0.02 0.01 -0.04 1.46 1.45 3iyfB1 LYS 447 HG3 -0.02 -0.06 -0.11 -0.04 1.46 1.23 3iyfB1 LYS 447 HD2 -0.00 -0.05 -0.08 -0.04 1.69 1.51 3iyfB1 LYS 447 HD3 0.00 0.10 -0.05 -0.04 1.68 1.69 3iyfB1 LYS 447 HE2 -0.00 0.06 -0.04 -0.04 2.99 2.97 3iyfB1 LYS 447 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 3iyfB1 CYS 448 H -0.08 0.15 -0.08 -0.55 8.50 7.94 3iyfB1 CYS 448 HA -0.07 -0.24 0.52 -0.75 4.58 4.03 3iyfB1 CYS 448 HB2 -0.04 -0.14 0.13 -0.04 2.97 2.89 3iyfB1 CYS 448 HB3 -0.07 0.12 0.08 -0.04 2.97 3.06 3iyfB1 ALA 449 H -0.08 -0.02 -0.10 -0.55 8.40 7.65 3iyfB1 ALA 449 HA -0.32 0.15 0.15 -0.75 4.34 3.56 3iyfB1 ALA 449 HB3 -0.10 0.05 -0.04 -0.04 1.41 1.28 3iyfB1 GLY 450 H 0.01 0.35 0.31 -0.55 8.43 8.55 3iyfB1 GLY 450 HA2 0.06 0.16 0.14 -0.51 4.01 3.85 3iyfB1 GLY 450 HA3 0.03 0.08 0.31 -0.51 4.01 3.92 3iyfB1 LEU 451 H 0.00 0.59 0.14 -0.55 8.37 8.55 3iyfB1 LEU 451 HA -0.01 0.22 0.70 -0.75 4.35 4.51 3iyfB1 LEU 451 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 3iyfB1 LEU 451 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 3iyfB1 LEU 451 HG 0.01 0.07 -0.08 -0.04 1.64 1.60 3iyfB1 LEU 451 HD13 0.01 -0.06 -0.19 -0.04 0.93 0.65 3iyfB1 LEU 451 HD23 -0.01 -0.03 -0.08 -0.04 0.89 0.74 3iyfB1 ASN 452 H -0.01 0.34 -0.01 -0.55 8.53 8.31 3iyfB1 ASN 452 HA -0.08 0.07 0.64 -0.75 4.76 4.63 3iyfB1 ASN 452 HB2 0.03 0.05 -0.00 -0.04 2.88 2.93 3iyfB1 ASN 452 HB3 0.03 0.04 0.05 -0.04 2.79 2.86 3iyfB1 ASN 452 HD21 0.09 0.10 -0.00 -0.04 7.03 7.18 3iyfB1 ASN 452 HD22 -0.22 0.11 0.01 -0.04 7.74 7.60 3iyfB1 VAL 453 H -0.25 0.00 0.21 -0.55 8.24 7.65 3iyfB1 VAL 453 HA -0.13 0.09 0.08 -0.75 4.13 3.42 3iyfB1 VAL 453 HB -0.29 0.08 0.08 -0.04 2.12 1.95 3iyfB1 VAL 453 HG13 -0.30 0.04 0.21 -0.04 0.97 0.87 3iyfB1 VAL 453 HG23 -1.35 -0.03 -0.09 -0.04 0.95 -0.56 3iyfB1 PHE 454 H -0.10 -0.03 -0.40 -0.55 8.34 7.26 3iyfB1 PHE 454 HA -0.00 0.13 -0.14 -0.75 4.62 3.86 3iyfB1 PHE 454 HB2 -0.00 -0.12 0.16 -0.04 3.15 3.15 3iyfB1 PHE 454 HB3 -0.00 0.06 0.08 -0.04 3.06 3.16 3iyfB1 PHE 454 HD2 -0.00 0.04 -0.03 -0.04 7.28 7.25 3iyfB1 PHE 454 HE2 -0.00 0.04 0.00 -0.04 7.38 7.38 3iyfB1 PHE 454 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 3iyfB1 THR 455 H 0.15 -0.03 0.05 -0.55 8.28 7.90 3iyfB1 THR 455 HA 0.07 0.13 0.11 -0.75 4.39 3.95 3iyfB1 THR 455 HB 0.07 -0.10 -0.03 -0.04 4.32 4.21 3iyfB1 THR 455 HG23 0.03 -0.01 -0.48 -0.04 1.22 0.72 3iyfB1 GLY 456 H 0.03 0.12 -0.06 -0.55 8.43 7.97 3iyfB1 GLY 456 HA2 -0.00 -0.01 0.14 -0.51 4.01 3.63 3iyfB1 GLY 456 HA3 0.01 0.17 0.17 -0.51 4.01 3.85 3iyfB1 ALA 457 H 0.00 0.37 0.20 -0.55 8.40 8.42 3iyfB1 ALA 457 HA 0.00 0.02 0.22 -0.75 4.34 3.83 3iyfB1 ALA 457 HB3 0.01 0.10 -0.04 -0.04 1.41 1.44 3iyfB1 VAL 458 H 0.01 0.16 0.13 -0.55 8.24 7.99 3iyfB1 VAL 458 HA 0.01 0.47 0.69 -0.75 4.13 4.54 3iyfB1 VAL 458 HB 0.01 -0.02 -0.14 -0.04 2.12 1.93 3iyfB1 VAL 458 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 3iyfB1 VAL 458 HG23 0.00 0.04 -0.30 -0.04 0.95 0.65 3iyfB1 GLU 459 H 0.00 0.17 0.25 -0.55 8.60 8.47 3iyfB1 GLU 459 HA 0.00 0.28 0.32 -0.75 4.29 4.13 3iyfB1 GLU 459 HB2 0.01 0.06 -0.20 -0.04 2.09 1.92 3iyfB1 GLU 459 HB3 0.01 -0.12 -0.03 -0.04 1.99 1.81 3iyfB1 GLU 459 HG2 0.03 0.04 -0.30 -0.04 2.34 2.07 3iyfB1 GLU 459 HG3 0.01 0.05 -0.35 -0.04 2.34 2.02 3iyfB1 ASP 460 H -0.01 0.27 0.20 -0.55 8.40 8.31 3iyfB1 ASP 460 HA -0.03 -0.04 0.59 -0.75 4.63 4.41 3iyfB1 ASP 460 HB2 -0.02 0.13 0.17 -0.04 2.71 2.95 3iyfB1 ASP 460 HB3 -0.00 0.04 0.22 -0.04 2.70 2.91 3iyfB1 MET 461 H -0.01 0.22 0.56 -0.55 8.47 8.69 3iyfB1 MET 461 HA 0.01 0.17 0.58 -0.75 4.52 4.53 3iyfB1 MET 461 HB2 0.03 0.04 0.13 -0.04 2.15 2.31 3iyfB1 MET 461 HB3 0.02 0.27 0.17 -0.04 2.03 2.46 3iyfB1 MET 461 HG2 0.02 -0.07 -0.30 -0.04 2.63 2.24 3iyfB1 MET 461 HG3 0.02 -0.11 0.01 -0.04 2.56 2.44 3iyfB1 MET 461 HE3 0.03 -0.01 -0.00 -0.04 2.10 2.07 3iyfB1 CYS 462 H 0.01 0.25 0.03 -0.55 8.50 8.24 3iyfB1 CYS 462 HA 0.01 0.14 0.62 -0.75 4.58 4.59 3iyfB1 CYS 462 HB2 0.00 -0.05 -0.08 -0.04 2.97 2.80 3iyfB1 CYS 462 HB3 0.00 0.06 -0.20 -0.04 2.97 2.80 3iyfB1 GLU 463 H 0.00 0.11 -0.24 -0.55 8.60 7.92 3iyfB1 GLU 463 HA 0.00 -0.03 0.34 -0.75 4.29 3.85 3iyfB1 GLU 463 HB2 -0.00 -0.00 0.15 -0.04 2.09 2.20 3iyfB1 GLU 463 HB3 0.00 0.11 0.23 -0.04 1.99 2.29 3iyfB1 GLU 463 HG2 -0.00 0.05 -0.11 -0.04 2.34 2.24 3iyfB1 GLU 463 HG3 -0.00 -0.15 -0.39 -0.04 2.34 1.76 3iyfB1 ASN 464 H 0.01 0.20 -0.27 -0.55 8.53 7.92 3iyfB1 ASN 464 HA 0.01 0.07 -0.35 -0.75 4.76 3.74 3iyfB1 ASN 464 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.78 3iyfB1 ASN 464 HB3 0.03 0.08 -0.03 -0.04 2.79 2.83 3iyfB1 ASN 464 HD21 0.04 -0.02 0.01 -0.04 7.03 7.03 3iyfB1 ASN 464 HD22 0.02 0.05 0.18 -0.04 7.74 7.95 3iyfB1 GLY 465 H 0.01 0.05 -0.80 -0.55 8.43 7.15 3iyfB1 GLY 465 HA2 0.01 0.05 0.13 -0.51 4.01 3.69 3iyfB1 GLY 465 HA3 0.01 0.19 0.13 -0.51 4.01 3.84 3iyfB1 VAL 466 H 0.02 0.12 -0.23 -0.55 8.24 7.60 3iyfB1 VAL 466 HA 0.02 0.19 0.99 -0.75 4.13 4.58 3iyfB1 VAL 466 HB 0.03 -0.09 0.23 -0.04 2.12 2.24 3iyfB1 VAL 466 HG13 0.06 0.02 0.02 -0.04 0.97 1.02 3iyfB1 VAL 466 HG23 0.03 -0.02 0.06 -0.04 0.95 0.98 3iyfB1 VAL 467 H 0.01 0.36 -0.24 -0.55 8.24 7.82 3iyfB1 VAL 467 HA 0.01 0.03 0.40 -0.75 4.13 3.82 3iyfB1 VAL 467 HB 0.01 0.06 -0.64 -0.04 2.12 1.50 3iyfB1 VAL 467 HG13 0.02 -0.01 -0.44 -0.04 0.97 0.49 3iyfB1 VAL 467 HG23 0.01 0.07 -0.27 -0.04 0.95 0.72 3iyfB1 GLU 468 H 0.01 0.49 0.11 -0.55 8.60 8.66 3iyfB1 GLU 468 HA 0.01 0.17 -0.23 -0.75 4.29 3.48 3iyfB1 GLU 468 HB2 0.00 0.09 -0.03 -0.04 2.09 2.11 3iyfB1 GLU 468 HB3 0.00 0.08 -0.06 -0.04 1.99 1.97 3iyfB1 GLU 468 HG2 0.00 -0.21 0.14 -0.04 2.34 2.22 3iyfB1 GLU 468 HG3 0.00 0.33 0.15 -0.04 2.34 2.78 3iyfB1 PRO 469 HA 0.00 0.16 0.40 -0.51 4.44 4.50 3iyfB1 PRO 469 HB2 0.00 -0.15 -0.24 -0.04 2.28 1.85 3iyfB1 PRO 469 HB3 0.00 0.27 0.05 -0.04 2.02 2.30 3iyfB1 PRO 469 HG2 0.00 -0.02 0.06 -0.04 2.03 2.04 3iyfB1 PRO 469 HG3 0.00 0.14 0.08 -0.04 2.03 2.22 3iyfB1 PRO 469 HD2 0.00 -0.01 0.06 -0.04 3.68 3.69 3iyfB1 PRO 469 HD3 0.00 0.12 0.13 -0.04 3.65 3.87 3iyfB1 LEU 470 H 0.00 0.37 0.35 -0.55 8.37 8.55 3iyfB1 LEU 470 HA 0.00 0.07 -0.54 -0.75 4.35 3.12 3iyfB1 LEU 470 HB2 0.00 0.51 0.12 -0.04 1.64 2.23 3iyfB1 LEU 470 HB3 -0.00 0.01 0.12 -0.04 1.64 1.73 3iyfB1 LEU 470 HG 0.00 0.08 -0.39 -0.04 1.64 1.29 3iyfB1 LEU 470 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 3iyfB1 LEU 470 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 3iyfB1 ARG 471 H -0.00 0.18 0.07 -0.55 8.46 8.16 3iyfB1 ARG 471 HA -0.00 0.02 0.05 -0.75 4.34 3.66 3iyfB1 ARG 471 HB2 -0.00 0.13 0.05 -0.04 1.90 2.03 3iyfB1 ARG 471 HB3 -0.00 -0.23 -0.44 -0.04 1.80 1.09 3iyfB1 ARG 471 HG2 -0.00 0.04 -0.15 -0.04 1.67 1.52 3iyfB1 ARG 471 HG3 -0.00 -0.08 -0.10 -0.04 1.67 1.45 3iyfB1 ARG 471 HD2 -0.00 -0.06 0.02 -0.04 3.22 3.14 3iyfB1 ARG 471 HD3 -0.00 0.13 0.07 -0.04 3.22 3.38 3iyfB1 VAL 472 H -0.00 0.15 -0.01 -0.55 8.24 7.83 3iyfB1 VAL 472 HA -0.00 0.08 0.37 -0.75 4.13 3.83 3iyfB1 VAL 472 HB -0.00 0.53 0.07 -0.04 2.12 2.68 3iyfB1 VAL 472 HG13 -0.00 -0.04 0.00 -0.04 0.97 0.89 3iyfB1 VAL 472 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 3iyfB1 LYS 473 H -0.00 0.38 -0.14 -0.55 8.42 8.10 3iyfB1 LYS 473 HA -0.00 -0.02 -0.28 -0.75 4.32 3.27 3iyfB1 LYS 473 HB2 -0.00 0.11 -0.02 -0.04 1.87 1.92 3iyfB1 LYS 473 HB3 -0.00 0.03 -0.54 -0.04 1.79 1.24 3iyfB1 LYS 473 HG2 -0.00 -0.05 -0.07 -0.04 1.46 1.29 3iyfB1 LYS 473 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.42 3iyfB1 LYS 473 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3iyfB1 LYS 473 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 3iyfB1 LYS 473 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 3iyfB1 LYS 473 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 3iyfB1 THR 474 H -0.00 0.47 0.18 -0.55 8.28 8.38 3iyfB1 THR 474 HA -0.00 0.10 0.81 -0.75 4.39 4.55 3iyfB1 THR 474 HB -0.00 -0.03 0.19 -0.04 4.32 4.43 3iyfB1 THR 474 HG23 -0.00 0.00 0.10 -0.04 1.22 1.28 3iyfB1 GLN 475 H 0.00 0.49 -0.04 -0.55 8.47 8.38 3iyfB1 GLN 475 HA 0.00 -0.04 0.04 -0.75 4.36 3.61 3iyfB1 GLN 475 HB2 0.00 0.45 0.23 -0.04 2.15 2.79 3iyfB1 GLN 475 HB3 0.00 0.01 -0.15 -0.04 2.02 1.84 3iyfB1 GLN 475 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 3iyfB1 GLN 475 HG3 0.00 -0.05 -0.04 -0.04 2.39 2.26 3iyfB1 GLN 475 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 3iyfB1 GLN 475 HE22 0.00 0.10 0.01 -0.04 7.69 7.76 3iyfB1 ALA 476 H 0.00 0.33 0.00 -0.55 8.40 8.19 3iyfB1 ALA 476 HA 0.00 0.05 0.76 -0.75 4.34 4.40 3iyfB1 ALA 476 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 3iyfB1 ILE 477 H 0.01 0.47 -0.23 -0.55 8.25 7.95 3iyfB1 ILE 477 HA 0.02 0.13 0.68 -0.75 4.18 4.26 3iyfB1 ILE 477 HB 0.02 0.08 0.01 -0.04 1.89 1.96 3iyfB1 ILE 477 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.34 3iyfB1 ILE 477 HG13 0.01 0.38 0.16 -0.04 1.21 1.71 3iyfB1 ILE 477 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.90 3iyfB1 ILE 477 HD13 0.02 -0.04 -0.01 -0.04 0.88 0.81 3iyfB1 GLN 478 H 0.02 0.44 0.04 -0.55 8.47 8.42 3iyfB1 GLN 478 HA 0.04 0.14 0.94 -0.75 4.36 4.73 3iyfB1 GLN 478 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 3iyfB1 GLN 478 HB3 0.01 -0.00 -0.03 -0.04 2.02 1.96 3iyfB1 GLN 478 HG2 0.00 0.06 0.08 -0.04 2.40 2.50 3iyfB1 GLN 478 HG3 0.01 0.03 0.08 -0.04 2.39 2.47 3iyfB1 GLN 478 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 3iyfB1 GLN 478 HE22 -0.01 0.03 0.02 -0.04 7.69 7.70 3iyfB1 SER 479 H 0.02 0.40 -0.03 -0.55 8.46 8.31 3iyfB1 SER 479 HA 0.01 0.26 0.24 -0.75 4.49 4.25 3iyfB1 SER 479 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 3iyfB1 SER 479 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 3iyfB1 ALA 480 H 0.03 0.08 -1.05 -0.55 8.40 6.91 3iyfB1 ALA 480 HA 0.01 0.02 0.31 -0.75 4.34 3.93 3iyfB1 ALA 480 HB3 0.00 0.08 -0.09 -0.04 1.41 1.36 3iyfB1 ALA 481 H 0.06 0.30 -0.31 -0.55 8.40 7.91 3iyfB1 ALA 481 HA 0.09 0.05 0.04 -0.75 4.34 3.76 3iyfB1 ALA 481 HB3 0.24 0.05 0.22 -0.04 1.41 1.88 3iyfB1 GLU 482 H 0.06 0.49 -0.05 -0.55 8.60 8.56 3iyfB1 GLU 482 HA 0.07 0.02 0.11 -0.75 4.29 3.74 3iyfB1 GLU 482 HB2 0.03 0.06 -0.14 -0.04 2.09 2.00 3iyfB1 GLU 482 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 3iyfB1 GLU 482 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.26 3iyfB1 GLU 482 HG3 0.03 0.06 -0.05 -0.04 2.34 2.33 3iyfB1 SER 483 H 0.04 0.21 -0.53 -0.55 8.46 7.64 3iyfB1 SER 483 HA 0.02 0.13 0.83 -0.75 4.49 4.72 3iyfB1 SER 483 HB2 0.02 0.33 0.15 -0.04 3.95 4.41 3iyfB1 SER 483 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.84 3iyfB1 THR 484 H 0.04 0.48 0.06 -0.55 8.28 8.31 3iyfB1 THR 484 HA 0.02 0.17 1.07 -0.75 4.39 4.90 3iyfB1 THR 484 HB 0.01 0.05 0.12 -0.04 4.32 4.46 3iyfB1 THR 484 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 3iyfB1 GLU 485 H 0.07 0.21 -0.06 -0.55 8.60 8.28 3iyfB1 GLU 485 HA 0.06 0.25 1.07 -0.75 4.29 4.91 3iyfB1 GLU 485 HB2 0.08 -0.06 0.10 -0.04 2.09 2.17 3iyfB1 GLU 485 HB3 0.17 0.11 0.06 -0.04 1.99 2.28 3iyfB1 GLU 485 HG2 0.08 0.01 -0.01 -0.04 2.34 2.38 3iyfB1 GLU 485 HG3 0.05 0.02 -0.18 -0.04 2.34 2.19 3iyfB1 MET 486 H 0.03 0.21 -0.39 -0.55 8.47 7.78 3iyfB1 MET 486 HA 0.01 0.02 0.14 -0.75 4.52 3.94 3iyfB1 MET 486 HB2 0.02 -0.01 -0.08 -0.04 2.15 2.03 3iyfB1 MET 486 HB3 0.02 0.14 -0.12 -0.04 2.03 2.03 3iyfB1 MET 486 HG2 0.01 0.06 -1.32 -0.04 2.63 1.34 3iyfB1 MET 486 HG3 0.01 -0.07 -0.22 -0.04 2.56 2.23 3iyfB1 MET 486 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 3iyfB1 LEU 487 H 0.02 0.41 -0.29 -0.55 8.37 7.96 3iyfB1 LEU 487 HA 0.02 0.03 0.45 -0.75 4.35 4.10 3iyfB1 LEU 487 HB2 0.02 0.03 0.17 -0.04 1.64 1.82 3iyfB1 LEU 487 HB3 0.02 0.05 0.04 -0.04 1.64 1.72 3iyfB1 LEU 487 HG 0.03 -0.03 0.01 -0.04 1.64 1.61 3iyfB1 LEU 487 HD13 0.02 0.03 0.04 -0.04 0.93 0.98 3iyfB1 LEU 487 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 3iyfB1 LEU 488 H 0.01 0.12 -0.77 -0.55 8.37 7.18 3iyfB1 LEU 488 HA -0.00 -0.04 -0.75 -0.75 4.35 2.81 3iyfB1 LEU 488 HB2 0.01 0.09 0.11 -0.04 1.64 1.81 3iyfB1 LEU 488 HB3 -0.01 0.10 0.20 -0.04 1.64 1.90 3iyfB1 LEU 488 HG -0.03 -0.04 0.01 -0.04 1.64 1.54 3iyfB1 LEU 488 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 3iyfB1 LEU 488 HD23 -0.05 0.01 0.05 -0.04 0.89 0.86 3iyfB1 ARG 489 H -0.00 0.19 -0.08 -0.55 8.46 8.01 3iyfB1 ARG 489 HA -0.03 0.01 0.09 -0.75 4.34 3.66 3iyfB1 ARG 489 HB2 -0.00 0.03 0.07 -0.04 1.90 1.95 3iyfB1 ARG 489 HB3 -0.01 -0.10 -0.05 -0.04 1.80 1.60 3iyfB1 ARG 489 HG2 -0.03 -0.09 -0.14 -0.04 1.67 1.36 3iyfB1 ARG 489 HG3 -0.01 0.36 0.08 -0.04 1.67 2.06 3iyfB1 ARG 489 HD2 -0.01 -0.08 -0.12 -0.04 3.22 2.97 3iyfB1 ARG 489 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 3iyfB1 ILE 490 H 0.01 0.15 0.15 -0.55 8.25 8.01 3iyfB1 ILE 490 HA 0.01 -0.09 0.69 -0.75 4.18 4.03 3iyfB1 ILE 490 HB 0.02 0.06 0.08 -0.04 1.89 2.01 3iyfB1 ILE 490 HG12 0.01 -0.05 0.11 -0.04 1.49 1.52 3iyfB1 ILE 490 HG13 0.01 0.12 0.18 -0.04 1.21 1.47 3iyfB1 ILE 490 HG23 0.02 -0.05 -0.21 -0.04 0.93 0.65 3iyfB1 ILE 490 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 3iyfB1 ASP 491 H 0.02 0.06 0.00 -0.55 8.40 7.93 3iyfB1 ASP 491 HA 0.02 0.24 0.90 -0.75 4.63 5.04 3iyfB1 ASP 491 HB2 0.02 -0.01 0.11 -0.04 2.71 2.80 3iyfB1 ASP 491 HB3 0.01 0.24 -0.04 -0.04 2.70 2.87 3iyfB1 ASP 492 H 0.03 0.17 -0.15 -0.55 8.40 7.90 3iyfB1 ASP 492 HA 0.05 0.28 0.06 -0.75 4.63 4.27 3iyfB1 ASP 492 HB2 0.03 0.20 0.48 -0.04 2.71 3.37 3iyfB1 ASP 492 HB3 0.02 -0.07 0.20 -0.04 2.70 2.80 3iyfB1 VAL 493 H 0.07 0.37 0.16 -0.55 8.24 8.29 3iyfB1 VAL 493 HA 0.01 0.20 0.94 -0.75 4.13 4.52 3iyfB1 VAL 493 HB 0.14 -0.05 0.16 -0.04 2.12 2.33 3iyfB1 VAL 493 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 3iyfB1 VAL 493 HG23 0.07 0.01 -0.06 -0.04 0.95 0.93 3iyfB1 ILE 494 H -0.02 0.25 -0.02 -0.55 8.25 7.91 3iyfB1 ILE 494 HA -0.08 0.30 0.57 -0.75 4.18 4.23 3iyfB1 ILE 494 HB -0.05 0.13 -0.23 -0.04 1.89 1.70 3iyfB1 ILE 494 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.34 3iyfB1 ILE 494 HG13 -0.02 -0.08 -0.12 -0.04 1.21 0.95 3iyfB1 ILE 494 HG23 -0.02 -0.00 0.07 -0.04 0.93 0.93 3iyfB1 ILE 494 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.81 3iyfB1 ALA 495 H -0.08 0.51 0.22 -0.55 8.40 8.51 3iyfB1 ALA 495 HA -0.03 0.10 0.87 -0.75 4.34 4.52 3iyfB1 ALA 495 HB3 -0.03 0.06 -0.43 -0.04 1.41 0.96 3iyfB1 ALA 496 H -0.03 0.17 0.13 -0.55 8.40 8.12 3iyfB1 ALA 496 HA -0.02 0.20 0.35 -0.75 4.34 4.12 3iyfB1 ALA 496 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 3iyfB1 GLU 497 H -0.01 0.18 0.13 -0.55 8.60 8.36 3iyfB1 GLU 497 HA -0.00 0.20 0.64 -0.75 4.29 4.38 3iyfB1 GLU 497 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 3iyfB1 GLU 497 HB3 -0.00 -0.02 0.18 -0.04 1.99 2.10 3iyfB1 GLU 497 HG2 -0.00 -0.00 0.06 -0.04 2.34 2.35 3iyfB1 GLU 497 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35