============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 6 1.000 292.517 10.638 -8.031 -99.200 -91.000 PHE 25 1.000 294.339 0.116 10.620 -99.200 -91.000 HIS 31 0.900 286.046 -3.986 -8.982 -99.200 -91.000 HIS 40 0.900 299.272 -4.381 8.778 -99.200 -91.000 TYR 60 0.840 290.447 -13.796 -2.487 -99.200 -91.000 PHE 83 1.000 282.918 1.184 -2.684 -99.200 -91.000 PHE 89 1.000 289.823 7.581 -11.349 -99.200 -91.000 HIS 104 0.900 290.072 9.916 6.707 -99.200 -91.000 PHE 108 1.000 300.788 12.473 10.607 -99.200 -91.000 TYR 137 0.840 305.941 4.867 0.622 -99.200 -91.000 TYR 139 0.840 308.134 11.781 3.944 -99.200 -91.000 PHE 157 1.000 301.279 5.355 -8.505 -99.200 -91.000 HIS 160 0.900 302.597 4.002 5.276 -99.200 -91.000 PHE 169 1.000 310.083 -0.706 1.854 -99.200 -91.000 TYR 177 0.840 297.284 -7.531 -7.281 -99.200 -91.000 PHE 178 1.000 291.744 -4.210 -6.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b0fA16 GLY 1 HA2 -0.00 0.07 0.17 -0.51 4.01 3.74 2b0fA16 GLY 1 HA3 -0.00 -0.02 0.20 -0.51 4.01 3.68 2b0fA16 PRO 2 HA 0.02 0.11 0.36 -0.51 4.44 4.42 2b0fA16 PRO 2 HB2 -0.01 0.04 -0.00 -0.04 2.28 2.27 2b0fA16 PRO 2 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 2b0fA16 PRO 2 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 2b0fA16 PRO 2 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 2b0fA16 PRO 2 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2b0fA16 PRO 2 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 2b0fA16 ASN 3 H -0.00 0.18 -0.16 -0.55 8.53 8.00 2b0fA16 ASN 3 HA 0.00 0.02 0.48 -0.75 4.76 4.51 2b0fA16 ASN 3 HB2 -0.01 0.04 0.10 -0.04 2.88 2.97 2b0fA16 ASN 3 HB3 -0.01 0.02 0.05 -0.04 2.79 2.81 2b0fA16 ASN 3 HD21 -0.02 0.04 -0.07 -0.04 7.03 6.93 2b0fA16 ASN 3 HD22 -0.02 -0.01 -0.10 -0.04 7.74 7.57 2b0fA16 THR 4 H 0.01 0.15 -0.17 -0.55 8.28 7.72 2b0fA16 THR 4 HA 0.01 0.04 0.41 -0.75 4.39 4.10 2b0fA16 THR 4 HB -0.00 0.22 0.03 -0.04 4.32 4.53 2b0fA16 THR 4 HG23 -0.01 0.00 -0.02 -0.04 1.22 1.15 2b0fA16 GLU 5 H 0.02 0.55 -0.22 -0.55 8.60 8.41 2b0fA16 GLU 5 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2b0fA16 GLU 5 HB2 0.01 0.27 0.06 -0.04 2.09 2.39 2b0fA16 GLU 5 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 2b0fA16 GLU 5 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 2b0fA16 GLU 5 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.15 2b0fA16 PHE 6 H 0.13 0.50 -0.19 -0.55 8.34 8.23 2b0fA16 PHE 6 HA -0.11 0.03 0.40 -0.75 4.62 4.19 2b0fA16 PHE 6 HB2 -0.09 0.04 0.18 -0.04 3.15 3.25 2b0fA16 PHE 6 HB3 -0.09 0.12 0.13 -0.04 3.06 3.18 2b0fA16 PHE 6 HD2 -0.17 0.04 -0.12 -0.04 7.28 6.98 2b0fA16 PHE 6 HE2 -0.75 0.03 -0.07 -0.04 7.38 6.55 2b0fA16 PHE 6 HZ -0.56 0.04 -0.09 -0.04 7.32 6.67 2b0fA16 ALA 7 H 0.10 0.41 -0.25 -0.55 8.40 8.11 2b0fA16 ALA 7 HA -0.13 0.02 0.32 -0.75 4.34 3.80 2b0fA16 ALA 7 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 2b0fA16 LEU 8 H -0.06 0.69 -0.12 -0.55 8.37 8.34 2b0fA16 LEU 8 HA -0.09 0.02 0.43 -0.75 4.35 3.96 2b0fA16 LEU 8 HB2 -0.04 0.11 0.12 -0.04 1.64 1.80 2b0fA16 LEU 8 HB3 -0.05 0.05 0.07 -0.04 1.64 1.66 2b0fA16 LEU 8 HG -0.04 -0.02 0.04 -0.04 1.64 1.57 2b0fA16 LEU 8 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.84 2b0fA16 LEU 8 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 2b0fA16 SER 9 H -0.13 0.58 -0.18 -0.55 8.46 8.18 2b0fA16 SER 9 HA -0.11 0.02 0.42 -0.75 4.49 4.07 2b0fA16 SER 9 HB2 -0.25 0.07 0.15 -0.04 3.95 3.88 2b0fA16 SER 9 HB3 -0.14 -0.07 0.02 -0.04 3.93 3.71 2b0fA16 LEU 10 H -0.37 0.60 -0.14 -0.55 8.37 7.91 2b0fA16 LEU 10 HA -0.31 -0.00 0.45 -0.75 4.35 3.73 2b0fA16 LEU 10 HB2 -0.82 0.02 0.08 -0.04 1.64 0.88 2b0fA16 LEU 10 HB3 -0.39 0.09 0.12 -0.04 1.64 1.42 2b0fA16 LEU 10 HG -0.25 -0.01 -0.23 -0.04 1.64 1.10 2b0fA16 LEU 10 HD13 -0.34 -0.01 0.02 -0.04 0.93 0.56 2b0fA16 LEU 10 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 2b0fA16 LEU 11 H -0.20 0.63 -0.15 -0.55 8.37 8.10 2b0fA16 LEU 11 HA -0.20 -0.04 0.35 -0.75 4.35 3.70 2b0fA16 LEU 11 HB2 -0.14 0.04 0.11 -0.04 1.64 1.61 2b0fA16 LEU 11 HB3 -0.13 0.17 0.21 -0.04 1.64 1.85 2b0fA16 LEU 11 HG -0.15 0.05 -0.25 -0.04 1.64 1.25 2b0fA16 LEU 11 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.51 2b0fA16 LEU 11 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2b0fA16 ARG 12 H -0.12 0.41 -0.24 -0.55 8.46 7.95 2b0fA16 ARG 12 HA -0.07 0.02 0.32 -0.75 4.34 3.86 2b0fA16 ARG 12 HB2 -0.08 0.09 0.11 -0.04 1.90 1.98 2b0fA16 ARG 12 HB3 -0.05 -0.05 0.04 -0.04 1.80 1.70 2b0fA16 ARG 12 HG2 -0.05 -0.06 0.05 -0.04 1.67 1.57 2b0fA16 ARG 12 HG3 -0.08 0.39 0.17 -0.04 1.67 2.11 2b0fA16 ARG 12 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 2b0fA16 ARG 12 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 2b0fA16 LYS 13 H -0.10 0.23 -0.17 -0.55 8.42 7.82 2b0fA16 LYS 13 HA -0.03 0.25 1.01 -0.75 4.32 4.80 2b0fA16 LYS 13 HB2 -0.05 0.04 0.06 -0.04 1.87 1.88 2b0fA16 LYS 13 HB3 -0.00 -0.10 0.01 -0.04 1.79 1.67 2b0fA16 LYS 13 HG2 -0.00 -0.05 -0.02 -0.04 1.46 1.35 2b0fA16 LYS 13 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 2b0fA16 LYS 13 HD2 -0.03 0.11 -0.64 -0.04 1.69 1.09 2b0fA16 LYS 13 HD3 -0.03 -0.01 -0.12 -0.04 1.68 1.48 2b0fA16 LYS 13 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2b0fA16 LYS 13 HE3 -0.01 -0.04 -0.04 -0.04 2.99 2.86 2b0fA16 ASN 14 H -0.13 0.53 0.12 -0.55 8.53 8.50 2b0fA16 ASN 14 HA -0.21 0.18 1.02 -0.75 4.76 4.99 2b0fA16 ASN 14 HB2 -0.14 -0.10 -0.03 -0.04 2.88 2.57 2b0fA16 ASN 14 HB3 -0.21 0.05 0.10 -0.04 2.79 2.69 2b0fA16 ASN 14 HD21 -0.19 -0.09 0.09 -0.04 7.03 6.81 2b0fA16 ASN 14 HD22 -0.26 0.77 0.25 -0.04 7.74 8.46 2b0fA16 ILE 15 H -0.15 0.31 -0.01 -0.55 8.25 7.85 2b0fA16 ILE 15 HA -0.13 0.22 0.98 -0.75 4.18 4.50 2b0fA16 ILE 15 HB -0.23 0.13 0.27 -0.04 1.89 2.02 2b0fA16 ILE 15 HG12 -0.18 0.03 -0.54 -0.04 1.49 0.76 2b0fA16 ILE 15 HG13 -0.17 -0.06 -0.15 -0.04 1.21 0.79 2b0fA16 ILE 15 HG23 -0.28 -0.03 -0.16 -0.04 0.93 0.43 2b0fA16 ILE 15 HD13 -0.11 0.04 -0.10 -0.04 0.88 0.67 2b0fA16 MET 16 H -0.04 0.42 0.18 -0.55 8.47 8.48 2b0fA16 MET 16 HA 0.02 0.24 0.97 -0.75 4.52 5.01 2b0fA16 MET 16 HB2 0.01 -0.01 -0.06 -0.04 2.15 2.05 2b0fA16 MET 16 HB3 0.04 -0.08 -0.13 -0.04 2.03 1.83 2b0fA16 MET 16 HG2 -0.04 -0.03 -0.51 -0.04 2.63 2.02 2b0fA16 MET 16 HG3 0.02 -0.01 -0.19 -0.04 2.56 2.34 2b0fA16 MET 16 HE3 -0.00 -0.00 -0.11 -0.04 2.10 1.95 2b0fA16 THR 17 H 0.14 0.18 0.16 -0.55 8.28 8.21 2b0fA16 THR 17 HA 0.13 0.28 0.69 -0.75 4.39 4.72 2b0fA16 THR 17 HB 0.03 -0.12 0.25 -0.04 4.32 4.44 2b0fA16 THR 17 HG23 -0.13 0.04 -0.07 -0.04 1.22 1.02 2b0fA16 ILE 18 H 0.10 0.72 0.47 -0.55 8.25 8.99 2b0fA16 ILE 18 HA 0.07 0.19 0.76 -0.75 4.18 4.45 2b0fA16 ILE 18 HB 0.12 0.03 0.05 -0.04 1.89 2.05 2b0fA16 ILE 18 HG12 0.06 -0.02 -0.11 -0.04 1.49 1.38 2b0fA16 ILE 18 HG13 0.06 -0.00 -0.17 -0.04 1.21 1.06 2b0fA16 ILE 18 HG23 0.11 -0.03 -0.27 -0.04 0.93 0.70 2b0fA16 ILE 18 HD13 0.05 -0.01 -0.19 -0.04 0.88 0.69 2b0fA16 THR 19 H 0.05 0.77 0.33 -0.55 8.28 8.87 2b0fA16 THR 19 HA 0.02 0.26 0.98 -0.75 4.39 4.90 2b0fA16 THR 19 HB 0.01 -0.09 0.19 -0.04 4.32 4.39 2b0fA16 THR 19 HG23 -0.03 0.03 -0.21 -0.04 1.22 0.97 2b0fA16 THR 20 H 0.16 0.58 0.31 -0.55 8.28 8.78 2b0fA16 THR 20 HA 0.08 0.09 0.74 -0.75 4.39 4.55 2b0fA16 THR 20 HB 0.09 0.30 0.17 -0.04 4.32 4.84 2b0fA16 THR 20 HG23 0.13 -0.01 -0.22 -0.04 1.22 1.07 2b0fA16 SER 21 H 0.07 0.53 0.33 -0.55 8.46 8.84 2b0fA16 SER 21 HA 0.04 0.13 0.61 -0.75 4.49 4.51 2b0fA16 SER 21 HB2 0.04 0.08 0.14 -0.04 3.95 4.17 2b0fA16 SER 21 HB3 0.03 -0.02 0.16 -0.04 3.93 4.06 2b0fA16 LYS 22 H 0.15 0.04 -0.20 -0.55 8.42 7.85 2b0fA16 LYS 22 HA 0.08 0.17 0.85 -0.75 4.32 4.66 2b0fA16 LYS 22 HB2 0.33 0.17 0.18 -0.04 1.87 2.51 2b0fA16 LYS 22 HB3 0.25 -0.07 -0.03 -0.04 1.79 1.89 2b0fA16 LYS 22 HG2 0.09 -0.04 -0.16 -0.04 1.46 1.31 2b0fA16 LYS 22 HG3 0.13 0.09 -0.05 -0.04 1.46 1.59 2b0fA16 LYS 22 HD2 0.07 0.07 0.04 -0.04 1.69 1.83 2b0fA16 LYS 22 HD3 0.07 -0.03 -0.03 -0.04 1.68 1.65 2b0fA16 LYS 22 HE2 0.11 -0.02 0.00 -0.04 2.99 3.05 2b0fA16 LYS 22 HE3 0.07 -0.03 0.02 -0.04 2.99 3.01 2b0fA16 GLY 23 H 0.21 0.10 0.09 -0.55 8.43 8.28 2b0fA16 GLY 23 HA2 -0.11 0.16 0.35 -0.51 4.01 3.90 2b0fA16 GLY 23 HA3 -0.29 0.02 0.36 -0.51 4.01 3.59 2b0fA16 GLU 24 H -0.34 0.14 0.15 -0.55 8.60 8.00 2b0fA16 GLU 24 HA -0.17 0.13 0.64 -0.75 4.29 4.14 2b0fA16 GLU 24 HB2 -0.23 -0.07 -0.10 -0.04 2.09 1.65 2b0fA16 GLU 24 HB3 -0.17 0.11 -0.13 -0.04 1.99 1.76 2b0fA16 GLU 24 HG2 -0.13 0.07 -0.08 -0.04 2.34 2.15 2b0fA16 GLU 24 HG3 -0.11 0.02 -0.08 -0.04 2.34 2.13 2b0fA16 PHE 25 H 0.02 0.68 0.28 -0.55 8.34 8.77 2b0fA16 PHE 25 HA 0.01 0.14 1.00 -0.75 4.62 5.01 2b0fA16 PHE 25 HB2 0.00 0.09 0.07 -0.04 3.15 3.27 2b0fA16 PHE 25 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 2b0fA16 PHE 25 HD2 -0.00 0.18 -0.05 -0.04 7.28 7.37 2b0fA16 PHE 25 HE2 0.01 -0.11 -0.01 -0.04 7.38 7.23 2b0fA16 PHE 25 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 2b0fA16 THR 26 H 0.23 0.10 0.13 -0.55 8.28 8.20 2b0fA16 THR 26 HA 0.17 0.23 0.83 -0.75 4.39 4.87 2b0fA16 THR 26 HB 0.12 0.47 0.20 -0.04 4.32 5.07 2b0fA16 THR 26 HG23 0.07 0.00 -0.09 -0.04 1.22 1.16 2b0fA16 GLY 27 H 0.09 0.62 0.37 -0.55 8.43 8.97 2b0fA16 GLY 27 HA2 0.04 0.18 0.76 -0.51 4.01 4.49 2b0fA16 GLY 27 HA3 0.03 -0.03 0.32 -0.51 4.01 3.82 2b0fA16 LEU 28 H 0.01 0.44 0.31 -0.55 8.37 8.59 2b0fA16 LEU 28 HA -0.13 0.31 0.93 -0.75 4.35 4.70 2b0fA16 LEU 28 HB2 -0.02 0.02 0.04 -0.04 1.64 1.65 2b0fA16 LEU 28 HB3 -0.00 -0.03 0.20 -0.04 1.64 1.77 2b0fA16 LEU 28 HG -0.10 0.04 -0.30 -0.04 1.64 1.23 2b0fA16 LEU 28 HD13 -0.11 0.02 0.01 -0.04 0.93 0.80 2b0fA16 LEU 28 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.72 2b0fA16 GLY 29 H -0.38 0.47 0.28 -0.55 8.43 8.25 2b0fA16 GLY 29 HA2 -0.29 0.10 0.77 -0.51 4.01 4.08 2b0fA16 GLY 29 HA3 -1.56 0.04 0.25 -0.51 4.01 2.23 2b0fA16 ILE 30 H 0.17 0.57 0.31 -0.55 8.25 8.75 2b0fA16 ILE 30 HA -0.08 0.17 0.96 -0.75 4.18 4.48 2b0fA16 ILE 30 HB -0.04 -0.00 0.01 -0.04 1.89 1.81 2b0fA16 ILE 30 HG12 -0.85 -0.02 -0.15 -0.04 1.49 0.43 2b0fA16 ILE 30 HG13 -0.25 0.10 -0.28 -0.04 1.21 0.74 2b0fA16 ILE 30 HG23 -0.49 -0.02 -0.17 -0.04 0.93 0.21 2b0fA16 ILE 30 HD13 -0.02 -0.01 -0.25 -0.04 0.88 0.56 2b0fA16 HIS 31 H 0.42 0.37 0.20 -0.55 8.41 8.85 2b0fA16 HIS 31 HA 0.11 0.11 0.84 -0.75 4.63 4.93 2b0fA16 HIS 31 HB2 0.13 0.05 0.08 -0.04 3.26 3.48 2b0fA16 HIS 31 HB3 0.05 -0.16 -0.04 -0.04 3.20 3.02 2b0fA16 HIS 31 HD2 0.09 -0.03 -0.27 -0.04 6.97 6.72 2b0fA16 HIS 31 HE1 0.08 0.18 -0.12 -0.04 7.75 7.84 2b0fA16 ASP 32 H -0.05 0.16 0.04 -0.55 8.40 8.01 2b0fA16 ASP 32 HA -0.31 0.13 0.37 -0.75 4.63 4.07 2b0fA16 ASP 32 HB2 -0.05 -0.06 0.03 -0.04 2.71 2.60 2b0fA16 ASP 32 HB3 -0.04 -0.05 -0.18 -0.04 2.70 2.39 2b0fA16 ARG 33 H -0.10 0.09 0.31 -0.55 8.46 8.21 2b0fA16 ARG 33 HA -0.26 0.20 0.85 -0.75 4.34 4.37 2b0fA16 ARG 33 HB2 0.02 0.11 0.32 -0.04 1.90 2.31 2b0fA16 ARG 33 HB3 -0.10 0.15 0.02 -0.04 1.80 1.83 2b0fA16 ARG 33 HG2 -0.06 -0.18 0.05 -0.04 1.67 1.44 2b0fA16 ARG 33 HG3 0.00 -0.08 -0.00 -0.04 1.67 1.55 2b0fA16 ARG 33 HD2 -0.00 0.16 0.14 -0.04 3.22 3.48 2b0fA16 ARG 33 HD3 -0.04 0.33 0.08 -0.04 3.22 3.56 2b0fA16 VAL 34 H 0.15 0.89 0.24 -0.55 8.24 8.97 2b0fA16 VAL 34 HA 0.17 0.18 0.81 -0.75 4.13 4.55 2b0fA16 VAL 34 HB 0.26 -0.12 0.29 -0.04 2.12 2.51 2b0fA16 VAL 34 HG13 0.20 0.00 -0.21 -0.04 0.97 0.92 2b0fA16 VAL 34 HG23 0.07 -0.04 -0.02 -0.04 0.95 0.93 2b0fA16 CYS 35 H 0.17 0.83 0.37 -0.55 8.50 9.33 2b0fA16 CYS 35 HA 0.07 0.17 1.05 -0.75 4.58 5.13 2b0fA16 CYS 35 HB2 0.08 0.03 -0.02 -0.04 2.97 3.02 2b0fA16 CYS 35 HB3 0.01 0.00 -0.25 -0.04 2.97 2.69 2b0fA16 VAL 36 H 0.06 0.68 0.33 -0.55 8.24 8.76 2b0fA16 VAL 36 HA 0.10 0.40 1.26 -0.75 4.13 5.14 2b0fA16 VAL 36 HB 0.14 -0.04 -0.02 -0.04 2.12 2.16 2b0fA16 VAL 36 HG13 0.35 -0.02 -0.26 -0.04 0.97 0.99 2b0fA16 VAL 36 HG23 0.16 0.02 -0.03 -0.04 0.95 1.07 2b0fA16 ILE 37 H 0.03 0.47 0.34 -0.55 8.25 8.54 2b0fA16 ILE 37 HA -0.00 0.19 0.70 -0.75 4.18 4.32 2b0fA16 ILE 37 HB -0.16 0.01 0.09 -0.04 1.89 1.79 2b0fA16 ILE 37 HG12 -0.00 -0.02 -0.07 -0.04 1.49 1.36 2b0fA16 ILE 37 HG13 -0.09 0.10 -0.17 -0.04 1.21 1.01 2b0fA16 ILE 37 HG23 0.04 0.02 -0.24 -0.04 0.93 0.71 2b0fA16 ILE 37 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 2b0fA16 PRO 38 HA -0.07 0.27 0.60 -0.51 4.44 4.74 2b0fA16 PRO 38 HB2 -0.88 -0.09 0.00 -0.04 2.28 1.27 2b0fA16 PRO 38 HB3 -0.16 0.06 0.19 -0.04 2.02 2.07 2b0fA16 PRO 38 HG2 -0.30 0.02 0.05 -0.04 2.03 1.75 2b0fA16 PRO 38 HG3 -0.03 0.11 0.11 -0.04 2.03 2.18 2b0fA16 PRO 38 HD2 -0.43 0.10 0.18 -0.04 3.68 3.48 2b0fA16 PRO 38 HD3 -0.07 0.21 0.25 -0.04 3.65 4.00 2b0fA16 THR 39 H -0.02 0.39 0.29 -0.55 8.28 8.39 2b0fA16 THR 39 HA -0.07 0.15 0.47 -0.75 4.39 4.19 2b0fA16 THR 39 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 2b0fA16 THR 39 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.11 2b0fA16 HIS 40 H 0.02 0.08 -0.07 -0.55 8.41 7.90 2b0fA16 HIS 40 HA -0.04 0.16 0.45 -0.75 4.63 4.45 2b0fA16 HIS 40 HB2 -0.01 0.05 0.13 -0.04 3.26 3.39 2b0fA16 HIS 40 HB3 -0.03 0.01 0.08 -0.04 3.20 3.22 2b0fA16 HIS 40 HD2 0.03 0.00 -0.10 -0.04 6.97 6.85 2b0fA16 HIS 40 HE1 0.03 0.02 0.16 -0.04 7.75 7.91 2b0fA16 ALA 41 H -0.39 0.23 -0.92 -0.55 8.40 6.78 2b0fA16 ALA 41 HA -0.55 0.05 0.36 -0.75 4.34 3.45 2b0fA16 ALA 41 HB3 -0.83 0.01 -0.05 -0.04 1.41 0.50 2b0fA16 GLN 42 H -0.10 0.21 -0.36 -0.55 8.47 7.68 2b0fA16 GLN 42 HA -0.01 0.11 0.25 -0.75 4.36 3.95 2b0fA16 GLN 42 HB2 0.05 0.08 0.09 -0.04 2.15 2.34 2b0fA16 GLN 42 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 2b0fA16 GLN 42 HG2 0.03 0.13 -0.37 -0.04 2.40 2.15 2b0fA16 GLN 42 HG3 0.04 -0.01 -0.12 -0.04 2.39 2.27 2b0fA16 GLN 42 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 2b0fA16 GLN 42 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 2b0fA16 PRO 43 HA 0.02 0.03 0.63 -0.51 4.44 4.62 2b0fA16 PRO 43 HB2 0.01 0.12 -0.08 -0.04 2.28 2.29 2b0fA16 PRO 43 HB3 0.00 -0.00 -0.07 -0.04 2.02 1.90 2b0fA16 PRO 43 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 2b0fA16 PRO 43 HG3 -0.04 0.05 -0.04 -0.04 2.03 1.95 2b0fA16 PRO 43 HD2 -0.02 0.13 0.15 -0.04 3.68 3.90 2b0fA16 PRO 43 HD3 -0.06 -0.00 0.10 -0.04 3.65 3.64 2b0fA16 GLY 44 H 0.03 0.17 0.10 -0.55 8.43 8.18 2b0fA16 GLY 44 HA2 0.01 0.15 0.49 -0.51 4.01 4.16 2b0fA16 GLY 44 HA3 0.02 -0.06 0.42 -0.51 4.01 3.88 2b0fA16 ASP 45 H 0.02 0.12 0.16 -0.55 8.40 8.15 2b0fA16 ASP 45 HA 0.02 0.18 0.59 -0.75 4.63 4.66 2b0fA16 ASP 45 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2b0fA16 ASP 45 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 2b0fA16 ASP 46 H 0.02 0.04 -0.07 -0.55 8.40 7.85 2b0fA16 ASP 46 HA 0.03 0.31 0.64 -0.75 4.63 4.85 2b0fA16 ASP 46 HB2 0.02 -0.01 -0.25 -0.04 2.71 2.43 2b0fA16 ASP 46 HB3 0.02 0.01 -0.31 -0.04 2.70 2.38 2b0fA16 VAL 47 H 0.03 0.53 0.19 -0.55 8.24 8.44 2b0fA16 VAL 47 HA 0.04 0.20 0.68 -0.75 4.13 4.29 2b0fA16 VAL 47 HB 0.06 0.03 -0.20 -0.04 2.12 1.97 2b0fA16 VAL 47 HG13 0.04 -0.01 -0.25 -0.04 0.97 0.71 2b0fA16 VAL 47 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 2b0fA16 LEU 48 H 0.04 0.74 0.20 -0.55 8.37 8.81 2b0fA16 LEU 48 HA 0.03 0.19 0.50 -0.75 4.35 4.32 2b0fA16 LEU 48 HB2 0.02 -0.02 0.26 -0.04 1.64 1.86 2b0fA16 LEU 48 HB3 0.02 -0.07 -0.10 -0.04 1.64 1.45 2b0fA16 LEU 48 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 2b0fA16 LEU 48 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 2b0fA16 LEU 48 HD23 0.02 0.01 -0.23 -0.04 0.89 0.65 2b0fA16 VAL 49 H 0.04 0.89 0.30 -0.55 8.24 8.92 2b0fA16 VAL 49 HA 0.05 0.10 0.63 -0.75 4.13 4.16 2b0fA16 VAL 49 HB 0.04 0.04 0.20 -0.04 2.12 2.36 2b0fA16 VAL 49 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 2b0fA16 VAL 49 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 2b0fA16 ASN 50 H 0.04 0.90 0.21 -0.55 8.53 9.13 2b0fA16 ASN 50 HA 0.05 0.02 0.41 -0.75 4.76 4.48 2b0fA16 ASN 50 HB2 0.04 -0.09 -0.12 -0.04 2.88 2.67 2b0fA16 ASN 50 HB3 0.03 0.18 0.15 -0.04 2.79 3.11 2b0fA16 ASN 50 HD21 0.02 0.02 0.05 -0.04 7.03 7.08 2b0fA16 ASN 50 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 2b0fA16 GLY 51 H 0.02 0.09 -0.79 -0.55 8.43 7.22 2b0fA16 GLY 51 HA2 0.01 -0.01 0.20 -0.51 4.01 3.71 2b0fA16 GLY 51 HA3 0.01 0.23 0.77 -0.51 4.01 4.51 2b0fA16 GLN 52 H 0.02 0.45 -0.44 -0.55 8.47 7.96 2b0fA16 GLN 52 HA 0.02 0.11 0.68 -0.75 4.36 4.42 2b0fA16 GLN 52 HB2 0.03 0.04 0.12 -0.04 2.15 2.30 2b0fA16 GLN 52 HB3 0.02 0.01 -0.04 -0.04 2.02 1.97 2b0fA16 GLN 52 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.29 2b0fA16 GLN 52 HG3 0.02 0.08 -0.08 -0.04 2.39 2.36 2b0fA16 GLN 52 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2b0fA16 GLN 52 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2b0fA16 LYS 53 H 0.02 0.18 0.13 -0.55 8.42 8.20 2b0fA16 LYS 53 HA 0.02 0.17 0.61 -0.75 4.32 4.37 2b0fA16 LYS 53 HB2 0.02 -0.02 -0.09 -0.04 1.87 1.73 2b0fA16 LYS 53 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 2b0fA16 LYS 53 HG2 0.01 0.02 0.13 -0.04 1.46 1.58 2b0fA16 LYS 53 HG3 0.02 -0.01 0.13 -0.04 1.46 1.56 2b0fA16 LYS 53 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2b0fA16 LYS 53 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 2b0fA16 LYS 53 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2b0fA16 LYS 53 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 2b0fA16 ILE 54 H 0.03 0.63 0.39 -0.55 8.25 8.75 2b0fA16 ILE 54 HA 0.03 0.16 0.99 -0.75 4.18 4.61 2b0fA16 ILE 54 HB 0.04 -0.02 0.13 -0.04 1.89 2.00 2b0fA16 ILE 54 HG12 0.03 0.05 -0.16 -0.04 1.49 1.37 2b0fA16 ILE 54 HG13 0.03 0.08 -0.34 -0.04 1.21 0.94 2b0fA16 ILE 54 HG23 0.04 0.06 -0.17 -0.04 0.93 0.82 2b0fA16 ILE 54 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.81 2b0fA16 ARG 55 H 0.02 0.16 0.17 -0.55 8.46 8.26 2b0fA16 ARG 55 HA 0.02 0.17 0.65 -0.75 4.34 4.43 2b0fA16 ARG 55 HB2 0.02 -0.05 0.15 -0.04 1.90 1.98 2b0fA16 ARG 55 HB3 0.02 0.13 0.01 -0.04 1.80 1.92 2b0fA16 ARG 55 HG2 0.01 -0.01 0.03 -0.04 1.67 1.65 2b0fA16 ARG 55 HG3 0.02 0.06 0.00 -0.04 1.67 1.71 2b0fA16 ARG 55 HD2 0.02 -0.08 -0.19 -0.04 3.22 2.93 2b0fA16 ARG 55 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 2b0fA16 VAL 56 H 0.02 0.74 0.33 -0.55 8.24 8.79 2b0fA16 VAL 56 HA 0.04 0.09 0.74 -0.75 4.13 4.24 2b0fA16 VAL 56 HB 0.03 -0.02 -0.16 -0.04 2.12 1.93 2b0fA16 VAL 56 HG13 0.02 0.08 0.00 -0.04 0.97 1.04 2b0fA16 VAL 56 HG23 0.04 -0.04 -0.33 -0.04 0.95 0.57 2b0fA16 LYS 57 H 0.03 0.84 0.33 -0.55 8.42 9.07 2b0fA16 LYS 57 HA 0.02 0.13 0.77 -0.75 4.32 4.49 2b0fA16 LYS 57 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 2b0fA16 LYS 57 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.68 2b0fA16 LYS 57 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.37 2b0fA16 LYS 57 HG3 0.02 0.02 -0.20 -0.04 1.46 1.26 2b0fA16 LYS 57 HD2 0.01 0.05 -0.14 -0.04 1.69 1.57 2b0fA16 LYS 57 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 2b0fA16 LYS 57 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2b0fA16 LYS 57 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2b0fA16 ASP 58 H 0.04 0.22 0.28 -0.55 8.40 8.38 2b0fA16 ASP 58 HA 0.04 0.20 0.85 -0.75 4.63 4.97 2b0fA16 ASP 58 HB2 0.04 -0.06 0.11 -0.04 2.71 2.75 2b0fA16 ASP 58 HB3 0.05 -0.01 0.02 -0.04 2.70 2.72 2b0fA16 LYS 59 H 0.06 0.20 -0.02 -0.55 8.42 8.10 2b0fA16 LYS 59 HA 0.06 0.38 0.84 -0.75 4.32 4.85 2b0fA16 LYS 59 HB2 0.02 -0.00 0.02 -0.04 1.87 1.87 2b0fA16 LYS 59 HB3 0.03 0.06 -0.11 -0.04 1.79 1.73 2b0fA16 LYS 59 HG2 0.03 -0.02 -0.05 -0.04 1.46 1.38 2b0fA16 LYS 59 HG3 0.02 -0.04 0.15 -0.04 1.46 1.55 2b0fA16 LYS 59 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 2b0fA16 LYS 59 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 2b0fA16 LYS 59 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2b0fA16 LYS 59 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.81 2b0fA16 TYR 60 H 0.16 0.47 0.05 -0.55 8.29 8.42 2b0fA16 TYR 60 HA -0.01 0.11 0.70 -0.75 4.56 4.60 2b0fA16 TYR 60 HB2 -0.01 -0.00 0.05 -0.04 3.06 3.05 2b0fA16 TYR 60 HB3 -0.01 -0.02 0.13 -0.04 2.98 3.04 2b0fA16 TYR 60 HD2 -0.03 -0.04 -0.09 -0.04 7.15 6.94 2b0fA16 TYR 60 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.70 2b0fA16 LYS 61 H -0.39 0.18 0.17 -0.55 8.42 7.83 2b0fA16 LYS 61 HA -0.15 0.15 0.75 -0.75 4.32 4.31 2b0fA16 LYS 61 HB2 -0.24 -0.01 0.14 -0.04 1.87 1.73 2b0fA16 LYS 61 HB3 -0.15 -0.03 -0.06 -0.04 1.79 1.50 2b0fA16 LYS 61 HG2 -0.08 0.00 -0.01 -0.04 1.46 1.32 2b0fA16 LYS 61 HG3 -0.08 0.02 -0.10 -0.04 1.46 1.26 2b0fA16 LYS 61 HD2 -0.10 -0.09 0.07 -0.04 1.69 1.53 2b0fA16 LYS 61 HD3 -0.11 -0.03 0.09 -0.04 1.68 1.59 2b0fA16 LYS 61 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 2b0fA16 LYS 61 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.89 2b0fA16 LEU 62 H -0.15 0.93 0.37 -0.55 8.37 8.98 2b0fA16 LEU 62 HA -0.25 0.10 0.69 -0.75 4.35 4.15 2b0fA16 LEU 62 HB2 -0.15 0.06 0.23 -0.04 1.64 1.75 2b0fA16 LEU 62 HB3 -0.33 -0.02 -0.02 -0.04 1.64 1.23 2b0fA16 LEU 62 HG 0.04 0.01 -0.10 -0.04 1.64 1.55 2b0fA16 LEU 62 HD13 -0.26 -0.01 -0.12 -0.04 0.93 0.50 2b0fA16 LEU 62 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.82 2b0fA16 VAL 63 H -0.19 0.31 0.27 -0.55 8.24 8.08 2b0fA16 VAL 63 HA -0.13 -0.07 0.96 -0.75 4.13 4.13 2b0fA16 VAL 63 HB -0.08 0.10 0.02 -0.04 2.12 2.13 2b0fA16 VAL 63 HG13 -0.12 -0.03 -0.23 -0.04 0.97 0.55 2b0fA16 VAL 63 HG23 -0.11 0.04 -0.07 -0.04 0.95 0.77 2b0fA16 ASP 64 H -0.07 0.69 0.22 -0.55 8.40 8.70 2b0fA16 ASP 64 HA -0.03 0.17 0.55 -0.75 4.63 4.57 2b0fA16 ASP 64 HB2 -0.01 0.08 0.02 -0.04 2.71 2.76 2b0fA16 ASP 64 HB3 -0.01 -0.09 0.07 -0.04 2.70 2.63 2b0fA16 PRO 65 HA 0.01 0.12 0.39 -0.51 4.44 4.46 2b0fA16 PRO 65 HB2 0.03 0.02 -0.01 -0.04 2.28 2.28 2b0fA16 PRO 65 HB3 0.03 0.07 0.12 -0.04 2.02 2.19 2b0fA16 PRO 65 HG2 0.06 0.04 0.08 -0.04 2.03 2.16 2b0fA16 PRO 65 HG3 0.05 0.09 0.11 -0.04 2.03 2.24 2b0fA16 PRO 65 HD2 0.06 0.06 0.20 -0.04 3.68 3.96 2b0fA16 PRO 65 HD3 0.06 0.20 0.25 -0.04 3.65 4.12 2b0fA16 GLU 66 H 0.01 -0.02 -0.71 -0.55 8.60 7.33 2b0fA16 GLU 66 HA 0.00 0.16 0.50 -0.75 4.29 4.20 2b0fA16 GLU 66 HB2 0.01 -0.07 -0.11 -0.04 2.09 1.88 2b0fA16 GLU 66 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 2b0fA16 GLU 66 HG2 0.02 -0.08 -0.08 -0.04 2.34 2.16 2b0fA16 GLU 66 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.27 2b0fA16 ASN 67 H -0.01 0.45 -0.53 -0.55 8.53 7.89 2b0fA16 ASN 67 HA -0.03 0.02 0.27 -0.75 4.76 4.27 2b0fA16 ASN 67 HB2 -0.01 0.00 -0.09 -0.04 2.88 2.74 2b0fA16 ASN 67 HB3 -0.01 0.16 0.26 -0.04 2.79 3.15 2b0fA16 ASN 67 HD21 -0.02 0.03 0.17 -0.04 7.03 7.18 2b0fA16 ASN 67 HD22 -0.02 -0.04 0.00 -0.04 7.74 7.64 2b0fA16 ILE 68 H -0.03 0.22 0.08 -0.55 8.25 7.97 2b0fA16 ILE 68 HA -0.03 0.25 0.75 -0.75 4.18 4.40 2b0fA16 ILE 68 HB -0.01 -0.16 -0.07 -0.04 1.89 1.61 2b0fA16 ILE 68 HG12 -0.01 -0.02 -0.77 -0.04 1.49 0.66 2b0fA16 ILE 68 HG13 -0.00 -0.06 -0.19 -0.04 1.21 0.92 2b0fA16 ILE 68 HG23 -0.01 0.04 -0.21 -0.04 0.93 0.71 2b0fA16 ILE 68 HD13 -0.01 0.07 -0.06 -0.04 0.88 0.84 2b0fA16 ASN 69 H -0.03 0.48 0.23 -0.55 8.53 8.66 2b0fA16 ASN 69 HA -0.06 -0.02 0.51 -0.75 4.76 4.44 2b0fA16 ASN 69 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 2b0fA16 ASN 69 HB3 -0.03 0.08 0.13 -0.04 2.79 2.92 2b0fA16 ASN 69 HD21 -0.02 0.08 -0.15 -0.04 7.03 6.90 2b0fA16 ASN 69 HD22 -0.00 -0.05 -0.07 -0.04 7.74 7.57 2b0fA16 LEU 70 H -0.08 0.20 0.50 -0.55 8.37 8.43 2b0fA16 LEU 70 HA -0.04 0.27 0.96 -0.75 4.35 4.79 2b0fA16 LEU 70 HB2 -0.18 -0.15 -0.16 -0.04 1.64 1.10 2b0fA16 LEU 70 HB3 -0.20 -0.01 -0.09 -0.04 1.64 1.30 2b0fA16 LEU 70 HG -0.60 -0.02 -0.14 -0.04 1.64 0.84 2b0fA16 LEU 70 HD13 -0.01 0.03 0.06 -0.04 0.93 0.97 2b0fA16 LEU 70 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 2b0fA16 GLU 71 H -0.06 0.01 0.27 -0.55 8.60 8.27 2b0fA16 GLU 71 HA -0.01 -0.01 0.32 -0.75 4.29 3.84 2b0fA16 GLU 71 HB2 0.02 0.01 -0.29 -0.04 2.09 1.78 2b0fA16 GLU 71 HB3 0.04 0.31 0.18 -0.04 1.99 2.48 2b0fA16 GLU 71 HG2 0.12 0.07 0.04 -0.04 2.34 2.53 2b0fA16 GLU 71 HG3 0.10 -0.14 0.28 -0.04 2.34 2.54 2b0fA16 LEU 72 H -0.07 0.21 -0.23 -0.55 8.37 7.73 2b0fA16 LEU 72 HA 0.01 0.17 0.72 -0.75 4.35 4.50 2b0fA16 LEU 72 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.51 2b0fA16 LEU 72 HB3 0.02 0.01 -0.16 -0.04 1.64 1.47 2b0fA16 LEU 72 HG 0.11 0.02 -0.13 -0.04 1.64 1.60 2b0fA16 LEU 72 HD13 0.05 0.00 -0.29 -0.04 0.93 0.66 2b0fA16 LEU 72 HD23 0.15 -0.00 -0.13 -0.04 0.89 0.87 2b0fA16 THR 73 H 0.00 0.61 0.25 -0.55 8.28 8.59 2b0fA16 THR 73 HA -0.01 0.16 0.90 -0.75 4.39 4.68 2b0fA16 THR 73 HB -0.02 0.09 0.06 -0.04 4.32 4.40 2b0fA16 THR 73 HG23 0.00 0.00 -0.30 -0.04 1.22 0.88 2b0fA16 VAL 74 H 0.07 0.88 0.27 -0.55 8.24 8.91 2b0fA16 VAL 74 HA 0.14 0.11 0.63 -0.75 4.13 4.26 2b0fA16 VAL 74 HB 0.23 -0.10 0.25 -0.04 2.12 2.46 2b0fA16 VAL 74 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 2b0fA16 VAL 74 HG23 0.17 0.02 -0.08 -0.04 0.95 1.01 2b0fA16 LEU 75 H 0.10 0.77 0.46 -0.55 8.37 9.16 2b0fA16 LEU 75 HA 0.07 0.20 0.85 -0.75 4.35 4.71 2b0fA16 LEU 75 HB2 0.05 0.00 -0.03 -0.04 1.64 1.62 2b0fA16 LEU 75 HB3 0.07 -0.02 0.13 -0.04 1.64 1.78 2b0fA16 LEU 75 HG 0.06 -0.03 -0.29 -0.04 1.64 1.34 2b0fA16 LEU 75 HD13 0.03 0.02 -0.13 -0.04 0.93 0.81 2b0fA16 LEU 75 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 2b0fA16 THR 76 H 0.07 0.85 0.35 -0.55 8.28 9.00 2b0fA16 THR 76 HA 0.09 0.18 0.95 -0.75 4.39 4.86 2b0fA16 THR 76 HB 0.04 -0.33 0.34 -0.04 4.32 4.32 2b0fA16 THR 76 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 2b0fA16 LEU 77 H 0.10 0.62 0.41 -0.55 8.37 8.95 2b0fA16 LEU 77 HA 0.06 0.11 0.51 -0.75 4.35 4.27 2b0fA16 LEU 77 HB2 0.11 0.03 0.13 -0.04 1.64 1.87 2b0fA16 LEU 77 HB3 0.07 -0.01 -0.07 -0.04 1.64 1.59 2b0fA16 LEU 77 HG 0.11 0.09 -0.01 -0.04 1.64 1.78 2b0fA16 LEU 77 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 2b0fA16 LEU 77 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 2b0fA16 ASP 78 H 0.04 0.71 0.19 -0.55 8.40 8.79 2b0fA16 ASP 78 HA 0.02 0.09 0.62 -0.75 4.63 4.60 2b0fA16 ASP 78 HB2 0.02 0.02 -0.07 -0.04 2.71 2.64 2b0fA16 ASP 78 HB3 0.02 -0.05 0.22 -0.04 2.70 2.85 2b0fA16 ARG 79 H 0.02 0.59 -0.08 -0.55 8.46 8.44 2b0fA16 ARG 79 HA 0.01 0.11 0.80 -0.75 4.34 4.51 2b0fA16 ARG 79 HB2 0.03 -0.03 0.01 -0.04 1.90 1.86 2b0fA16 ARG 79 HB3 0.04 0.01 -0.15 -0.04 1.80 1.66 2b0fA16 ARG 79 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 2b0fA16 ARG 79 HG3 -0.00 0.07 -0.21 -0.04 1.67 1.48 2b0fA16 ARG 79 HD2 0.11 -0.06 -0.08 -0.04 3.22 3.16 2b0fA16 ARG 79 HD3 0.20 -0.03 -0.02 -0.04 3.22 3.33 2b0fA16 ASN 80 H 0.00 0.15 0.10 -0.55 8.53 8.23 2b0fA16 ASN 80 HA -0.02 0.13 0.58 -0.75 4.76 4.70 2b0fA16 ASN 80 HB2 -0.01 0.01 0.06 -0.04 2.88 2.91 2b0fA16 ASN 80 HB3 -0.01 0.00 0.05 -0.04 2.79 2.80 2b0fA16 ASN 80 HD21 -0.01 0.01 -0.21 -0.04 7.03 6.78 2b0fA16 ASN 80 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 2b0fA16 GLU 81 H -0.00 -0.01 -0.06 -0.55 8.60 7.98 2b0fA16 GLU 81 HA -0.02 0.06 0.52 -0.75 4.29 4.10 2b0fA16 GLU 81 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 2b0fA16 GLU 81 HB3 0.01 0.09 0.01 -0.04 1.99 2.06 2b0fA16 GLU 81 HG2 0.00 0.03 0.01 -0.04 2.34 2.35 2b0fA16 GLU 81 HG3 0.00 -0.11 0.06 -0.04 2.34 2.25 2b0fA16 LYS 82 H -0.06 0.15 0.24 -0.55 8.42 8.20 2b0fA16 LYS 82 HA -0.27 0.20 0.67 -0.75 4.32 4.16 2b0fA16 LYS 82 HB2 -0.37 -0.02 0.11 -0.04 1.87 1.55 2b0fA16 LYS 82 HB3 -0.21 -0.02 -0.09 -0.04 1.79 1.42 2b0fA16 LYS 82 HG2 -0.10 -0.11 0.06 -0.04 1.46 1.27 2b0fA16 LYS 82 HG3 -0.08 0.05 0.18 -0.04 1.46 1.56 2b0fA16 LYS 82 HD2 -0.08 0.04 -0.09 -0.04 1.69 1.52 2b0fA16 LYS 82 HD3 -0.12 -0.01 -0.03 -0.04 1.68 1.49 2b0fA16 LYS 82 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 2b0fA16 LYS 82 HE3 -0.05 -0.07 0.04 -0.04 2.99 2.86 2b0fA16 PHE 83 H -0.99 0.34 0.15 -0.55 8.34 7.29 2b0fA16 PHE 83 HA -0.01 0.18 0.56 -0.75 4.62 4.59 2b0fA16 PHE 83 HB2 -0.02 -0.17 0.13 -0.04 3.15 3.05 2b0fA16 PHE 83 HB3 -0.01 0.15 0.07 -0.04 3.06 3.23 2b0fA16 PHE 83 HD2 -0.01 0.07 -0.40 -0.04 7.28 6.90 2b0fA16 PHE 83 HE2 0.02 -0.12 -0.51 -0.04 7.38 6.72 2b0fA16 PHE 83 HZ 0.05 0.06 -0.49 -0.04 7.32 6.90 2b0fA16 ARG 84 H 0.26 0.21 0.03 -0.55 8.46 8.40 2b0fA16 ARG 84 HA 0.09 0.08 0.58 -0.75 4.34 4.34 2b0fA16 ARG 84 HB2 0.05 0.04 0.02 -0.04 1.90 1.97 2b0fA16 ARG 84 HB3 0.05 0.02 0.08 -0.04 1.80 1.91 2b0fA16 ARG 84 HG2 0.06 0.01 -0.10 -0.04 1.67 1.60 2b0fA16 ARG 84 HG3 0.10 -0.04 -0.52 -0.04 1.67 1.17 2b0fA16 ARG 84 HD2 0.08 0.01 -0.11 -0.04 3.22 3.17 2b0fA16 ARG 84 HD3 0.05 -0.07 -0.04 -0.04 3.22 3.13 2b0fA16 ASP 85 H 0.05 0.18 0.14 -0.55 8.40 8.22 2b0fA16 ASP 85 HA 0.09 0.20 0.41 -0.75 4.63 4.58 2b0fA16 ASP 85 HB2 -0.04 0.03 0.27 -0.04 2.71 2.93 2b0fA16 ASP 85 HB3 -0.18 -0.02 0.20 -0.04 2.70 2.66 2b0fA16 ILE 86 H 0.02 0.37 0.26 -0.55 8.25 8.36 2b0fA16 ILE 86 HA 0.21 0.11 0.59 -0.75 4.18 4.33 2b0fA16 ILE 86 HB 0.27 -0.09 0.20 -0.04 1.89 2.23 2b0fA16 ILE 86 HG12 -0.06 0.25 0.27 -0.04 1.49 1.91 2b0fA16 ILE 86 HG13 -0.05 -0.12 -0.08 -0.04 1.21 0.91 2b0fA16 ILE 86 HG23 0.01 0.09 -0.02 -0.04 0.93 0.98 2b0fA16 ILE 86 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.74 2b0fA16 ARG 87 H -0.16 0.21 -0.56 -0.55 8.46 7.39 2b0fA16 ARG 87 HA -0.14 0.09 0.34 -0.75 4.34 3.88 2b0fA16 ARG 87 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 2b0fA16 ARG 87 HB3 -0.43 0.00 0.01 -0.04 1.80 1.34 2b0fA16 ARG 87 HG2 -0.38 -0.04 -0.03 -0.04 1.67 1.18 2b0fA16 ARG 87 HG3 -0.28 0.00 -0.00 -0.04 1.67 1.35 2b0fA16 ARG 87 HD2 -0.10 0.01 -0.20 -0.04 3.22 2.89 2b0fA16 ARG 87 HD3 -0.03 0.03 -0.17 -0.04 3.22 3.01 2b0fA16 GLY 88 H -0.14 0.11 -0.42 -0.55 8.43 7.43 2b0fA16 GLY 88 HA2 -0.13 0.15 0.60 -0.51 4.01 4.11 2b0fA16 GLY 88 HA3 -0.28 0.01 0.28 -0.51 4.01 3.51 2b0fA16 PHE 89 H -0.02 0.32 -0.24 -0.55 8.34 7.84 2b0fA16 PHE 89 HA -0.05 0.28 0.70 -0.75 4.62 4.80 2b0fA16 PHE 89 HB2 0.03 0.13 0.07 -0.04 3.15 3.34 2b0fA16 PHE 89 HB3 0.09 -0.10 -0.03 -0.04 3.06 2.98 2b0fA16 PHE 89 HD2 0.01 0.07 0.01 -0.04 7.28 7.33 2b0fA16 PHE 89 HE2 0.07 -0.01 -0.01 -0.04 7.38 7.38 2b0fA16 PHE 89 HZ 0.08 -0.00 -0.03 -0.04 7.32 7.33 2b0fA16 ILE 90 H 0.01 0.06 -0.33 -0.55 8.25 7.44 2b0fA16 ILE 90 HA -0.01 0.15 0.68 -0.75 4.18 4.24 2b0fA16 ILE 90 HB -0.00 0.08 0.14 -0.04 1.89 2.07 2b0fA16 ILE 90 HG12 -0.06 0.16 0.02 -0.04 1.49 1.57 2b0fA16 ILE 90 HG13 -0.31 -0.11 -0.07 -0.04 1.21 0.67 2b0fA16 ILE 90 HG23 0.12 -0.03 -0.25 -0.04 0.93 0.73 2b0fA16 ILE 90 HD13 -0.09 0.01 -0.12 -0.04 0.88 0.64 2b0fA16 SER 91 H -0.05 0.53 0.35 -0.55 8.46 8.75 2b0fA16 SER 91 HA -0.02 0.09 1.09 -0.75 4.49 4.89 2b0fA16 SER 91 HB2 -0.13 0.13 0.14 -0.04 3.95 4.05 2b0fA16 SER 91 HB3 -0.04 -0.09 0.08 -0.04 3.93 3.85 2b0fA16 GLU 92 H -0.01 0.19 0.25 -0.55 8.60 8.48 2b0fA16 GLU 92 HA -0.02 0.15 0.84 -0.75 4.29 4.50 2b0fA16 GLU 92 HB2 -0.07 0.07 0.10 -0.04 2.09 2.16 2b0fA16 GLU 92 HB3 -0.09 -0.30 0.12 -0.04 1.99 1.68 2b0fA16 GLU 92 HG2 -0.01 0.08 -0.13 -0.04 2.34 2.23 2b0fA16 GLU 92 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 2b0fA16 ASP 93 H 0.00 -0.05 0.03 -0.55 8.40 7.84 2b0fA16 ASP 93 HA 0.04 0.08 0.60 -0.75 4.63 4.59 2b0fA16 ASP 93 HB2 0.03 -0.02 -0.04 -0.04 2.71 2.64 2b0fA16 ASP 93 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2b0fA16 LEU 94 H 0.08 0.02 0.05 -0.55 8.37 7.97 2b0fA16 LEU 94 HA 0.34 0.36 0.85 -0.75 4.35 5.15 2b0fA16 LEU 94 HB2 0.08 -0.17 0.10 -0.04 1.64 1.60 2b0fA16 LEU 94 HB3 0.14 0.07 -0.10 -0.04 1.64 1.70 2b0fA16 LEU 94 HG 0.10 -0.00 -0.07 -0.04 1.64 1.62 2b0fA16 LEU 94 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2b0fA16 LEU 94 HD23 0.27 0.06 -0.38 -0.04 0.89 0.80 2b0fA16 GLU 95 H 0.07 0.07 0.07 -0.55 8.60 8.26 2b0fA16 GLU 95 HA 0.04 0.00 0.30 -0.75 4.29 3.87 2b0fA16 GLU 95 HB2 0.04 -0.09 -0.08 -0.04 2.09 1.91 2b0fA16 GLU 95 HB3 0.04 0.19 -0.17 -0.04 1.99 2.01 2b0fA16 GLU 95 HG2 0.02 0.04 0.16 -0.04 2.34 2.52 2b0fA16 GLU 95 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2b0fA16 GLY 96 H 0.07 -0.05 -0.72 -0.55 8.43 7.18 2b0fA16 GLY 96 HA2 0.04 0.00 0.37 -0.51 4.01 3.92 2b0fA16 GLY 96 HA3 0.15 0.19 0.35 -0.51 4.01 4.19 2b0fA16 VAL 97 H -0.01 0.18 0.01 -0.55 8.24 7.87 2b0fA16 VAL 97 HA -0.17 0.09 0.27 -0.75 4.13 3.56 2b0fA16 VAL 97 HB -0.03 -0.09 0.10 -0.04 2.12 2.06 2b0fA16 VAL 97 HG13 -0.03 0.00 0.02 -0.04 0.97 0.92 2b0fA16 VAL 97 HG23 -0.06 -0.01 0.11 -0.04 0.95 0.95 2b0fA16 ASP 98 H -0.08 0.19 -1.00 -0.55 8.40 6.96 2b0fA16 ASP 98 HA -0.11 0.45 0.93 -0.75 4.63 5.14 2b0fA16 ASP 98 HB2 -0.04 -0.02 -0.12 -0.04 2.71 2.48 2b0fA16 ASP 98 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 2b0fA16 ALA 99 H -0.14 0.47 0.22 -0.55 8.40 8.40 2b0fA16 ALA 99 HA 0.00 0.21 0.81 -0.75 4.34 4.61 2b0fA16 ALA 99 HB3 -0.27 0.02 -0.22 -0.04 1.41 0.90 2b0fA16 THR 100 H 0.01 0.83 0.37 -0.55 8.28 8.94 2b0fA16 THR 100 HA -0.11 -0.07 1.08 -0.75 4.39 4.54 2b0fA16 THR 100 HB -0.01 0.12 0.08 -0.04 4.32 4.47 2b0fA16 THR 100 HG23 -0.05 -0.01 -0.46 -0.04 1.22 0.66 2b0fA16 LEU 101 H -0.12 0.74 0.31 -0.55 8.37 8.75 2b0fA16 LEU 101 HA -0.03 0.19 0.91 -0.75 4.35 4.66 2b0fA16 LEU 101 HB2 -0.16 -0.06 -0.10 -0.04 1.64 1.28 2b0fA16 LEU 101 HB3 -0.09 0.13 0.15 -0.04 1.64 1.78 2b0fA16 LEU 101 HG 0.04 -0.03 -0.37 -0.04 1.64 1.24 2b0fA16 LEU 101 HD13 0.10 -0.00 -0.41 -0.04 0.93 0.58 2b0fA16 LEU 101 HD23 0.17 0.00 -0.11 -0.04 0.89 0.91 2b0fA16 VAL 102 H 0.02 0.89 0.25 -0.55 8.24 8.85 2b0fA16 VAL 102 HA -0.00 0.18 0.94 -0.75 4.13 4.50 2b0fA16 VAL 102 HB 0.01 -0.01 0.26 -0.04 2.12 2.34 2b0fA16 VAL 102 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 2b0fA16 VAL 102 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 2b0fA16 VAL 103 H 0.02 0.80 0.30 -0.55 8.24 8.81 2b0fA16 VAL 103 HA 0.09 -0.05 0.78 -0.75 4.13 4.19 2b0fA16 VAL 103 HB 0.11 0.04 0.18 -0.04 2.12 2.41 2b0fA16 VAL 103 HG13 0.14 0.03 0.04 -0.04 0.97 1.14 2b0fA16 VAL 103 HG23 0.04 0.04 -0.02 -0.04 0.95 0.97 2b0fA16 HIS 104 H 0.14 0.14 0.13 -0.55 8.41 8.27 2b0fA16 HIS 104 HA 0.03 -0.25 0.92 -0.75 4.63 4.57 2b0fA16 HIS 104 HB2 0.01 0.01 -0.20 -0.04 3.26 3.03 2b0fA16 HIS 104 HB3 0.01 0.02 -0.01 -0.04 3.20 3.18 2b0fA16 HIS 104 HD2 0.00 0.01 -0.29 -0.04 6.97 6.64 2b0fA16 HIS 104 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 2b0fA16 SER 105 H 0.04 0.16 -0.09 -0.55 8.46 8.03 2b0fA16 SER 105 HA -0.11 0.18 0.44 -0.75 4.49 4.24 2b0fA16 SER 105 HB2 -0.11 0.04 0.30 -0.04 3.95 4.14 2b0fA16 SER 105 HB3 0.08 -0.15 0.01 -0.04 3.93 3.82 2b0fA16 ASN 106 H -0.26 0.41 0.24 -0.55 8.53 8.37 2b0fA16 ASN 106 HA -0.18 0.01 0.31 -0.75 4.76 4.15 2b0fA16 ASN 106 HB2 -0.32 -0.13 0.24 -0.04 2.88 2.64 2b0fA16 ASN 106 HB3 -0.19 0.02 0.28 -0.04 2.79 2.86 2b0fA16 ASN 106 HD21 -0.16 -0.13 0.11 -0.04 7.03 6.81 2b0fA16 ASN 106 HD22 -0.10 0.04 0.02 -0.04 7.74 7.65 2b0fA16 ASN 107 H -0.13 0.60 0.04 -0.55 8.53 8.50 2b0fA16 ASN 107 HA -0.27 0.07 0.40 -0.75 4.76 4.20 2b0fA16 ASN 107 HB2 -0.18 -0.09 -0.03 -0.04 2.88 2.53 2b0fA16 ASN 107 HB3 -0.23 -0.06 -0.23 -0.04 2.79 2.23 2b0fA16 ASN 107 HD21 -0.16 -0.04 -0.13 -0.04 7.03 6.66 2b0fA16 ASN 107 HD22 -0.34 -0.01 -0.08 -0.04 7.74 7.26 2b0fA16 PHE 108 H -0.03 0.03 -0.37 -0.55 8.34 7.42 2b0fA16 PHE 108 HA -0.03 0.21 0.75 -0.75 4.62 4.80 2b0fA16 PHE 108 HB2 -0.01 -0.14 0.01 -0.04 3.15 2.97 2b0fA16 PHE 108 HB3 -0.00 0.05 -0.18 -0.04 3.06 2.88 2b0fA16 PHE 108 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.14 2b0fA16 PHE 108 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.28 2b0fA16 PHE 108 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2b0fA16 THR 109 H 0.04 0.21 -0.13 -0.55 8.28 7.86 2b0fA16 THR 109 HA -0.10 -0.05 0.64 -0.75 4.39 4.13 2b0fA16 THR 109 HB -0.07 -0.02 0.09 -0.04 4.32 4.28 2b0fA16 THR 109 HG23 -0.38 0.01 -0.16 -0.04 1.22 0.64 2b0fA16 ASN 110 H 0.15 0.20 0.34 -0.55 8.53 8.67 2b0fA16 ASN 110 HA 0.18 -0.04 0.32 -0.75 4.76 4.46 2b0fA16 ASN 110 HB2 0.21 -0.04 -0.15 -0.04 2.88 2.86 2b0fA16 ASN 110 HB3 0.08 0.24 0.43 -0.04 2.79 3.51 2b0fA16 ASN 110 HD21 0.03 0.04 0.13 -0.04 7.03 7.20 2b0fA16 ASN 110 HD22 0.02 -0.05 -0.02 -0.04 7.74 7.64 2b0fA16 THR 111 H 0.07 0.57 0.10 -0.55 8.28 8.47 2b0fA16 THR 111 HA -0.03 0.12 0.70 -0.75 4.39 4.43 2b0fA16 THR 111 HB -0.07 -0.05 0.06 -0.04 4.32 4.22 2b0fA16 THR 111 HG23 -0.36 -0.01 -0.15 -0.04 1.22 0.66 2b0fA16 ILE 112 H -0.04 0.22 0.02 -0.55 8.25 7.90 2b0fA16 ILE 112 HA -0.04 0.15 0.85 -0.75 4.18 4.39 2b0fA16 ILE 112 HB -0.03 0.02 0.16 -0.04 1.89 1.99 2b0fA16 ILE 112 HG12 -0.02 0.01 -0.11 -0.04 1.49 1.32 2b0fA16 ILE 112 HG13 -0.02 -0.02 -0.13 -0.04 1.21 1.00 2b0fA16 ILE 112 HG23 -0.02 -0.02 -0.19 -0.04 0.93 0.66 2b0fA16 ILE 112 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 2b0fA16 LEU 113 H -0.08 0.73 0.24 -0.55 8.37 8.71 2b0fA16 LEU 113 HA -0.10 0.14 0.97 -0.75 4.35 4.60 2b0fA16 LEU 113 HB2 -0.16 -0.01 -0.20 -0.04 1.64 1.23 2b0fA16 LEU 113 HB3 -0.15 0.03 0.06 -0.04 1.64 1.54 2b0fA16 LEU 113 HG -0.28 0.14 -0.24 -0.04 1.64 1.22 2b0fA16 LEU 113 HD13 -0.08 -0.03 0.05 -0.04 0.93 0.82 2b0fA16 LEU 113 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2b0fA16 GLU 114 H -0.12 0.17 0.15 -0.55 8.60 8.26 2b0fA16 GLU 114 HA -0.14 -0.06 0.80 -0.75 4.29 4.14 2b0fA16 GLU 114 HB2 -0.10 0.02 0.06 -0.04 2.09 2.04 2b0fA16 GLU 114 HB3 -0.08 -0.02 0.06 -0.04 1.99 1.91 2b0fA16 GLU 114 HG2 -0.08 -0.01 0.13 -0.04 2.34 2.34 2b0fA16 GLU 114 HG3 -0.10 0.05 -0.00 -0.04 2.34 2.25 2b0fA16 VAL 115 H -0.20 0.41 0.38 -0.55 8.24 8.28 2b0fA16 VAL 115 HA -0.55 0.20 0.80 -0.75 4.13 3.82 2b0fA16 VAL 115 HB -0.08 0.02 -0.10 -0.04 2.12 1.92 2b0fA16 VAL 115 HG13 -0.34 -0.01 -0.17 -0.04 0.97 0.41 2b0fA16 VAL 115 HG23 -0.37 0.02 -0.29 -0.04 0.95 0.27 2b0fA16 GLY 116 H -0.13 0.15 0.16 -0.55 8.43 8.06 2b0fA16 GLY 116 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.71 2b0fA16 GLY 116 HA3 -0.03 0.25 0.72 -0.51 4.01 4.44 2b0fA16 PRO 117 HA -0.05 0.16 0.58 -0.51 4.44 4.62 2b0fA16 PRO 117 HB2 -0.01 0.04 0.02 -0.04 2.28 2.28 2b0fA16 PRO 117 HB3 -0.02 -0.02 0.14 -0.04 2.02 2.08 2b0fA16 PRO 117 HG2 0.02 -0.01 0.19 -0.04 2.03 2.18 2b0fA16 PRO 117 HG3 0.01 0.01 0.14 -0.04 2.03 2.15 2b0fA16 PRO 117 HD2 0.02 0.39 0.34 -0.04 3.68 4.39 2b0fA16 PRO 117 HD3 -0.00 0.04 0.27 -0.04 3.65 3.91 2b0fA16 VAL 118 H -0.09 0.69 0.43 -0.55 8.24 8.73 2b0fA16 VAL 118 HA -0.02 0.29 0.87 -0.75 4.13 4.51 2b0fA16 VAL 118 HB -0.21 -0.08 -0.03 -0.04 2.12 1.77 2b0fA16 VAL 118 HG13 -0.16 -0.03 -0.17 -0.04 0.97 0.58 2b0fA16 VAL 118 HG23 -0.30 0.04 -0.28 -0.04 0.95 0.37 2b0fA16 THR 119 H -0.04 0.42 0.21 -0.55 8.28 8.33 2b0fA16 THR 119 HA -0.02 0.03 0.56 -0.75 4.39 4.21 2b0fA16 THR 119 HB -0.04 -0.07 0.00 -0.04 4.32 4.18 2b0fA16 THR 119 HG23 0.01 0.01 -0.19 -0.04 1.22 1.00 2b0fA16 MET 120 H 0.01 0.15 0.09 -0.55 8.47 8.17 2b0fA16 MET 120 HA 0.05 0.14 0.84 -0.75 4.52 4.80 2b0fA16 MET 120 HB2 0.06 -0.03 -0.03 -0.04 2.15 2.11 2b0fA16 MET 120 HB3 0.05 0.02 0.02 -0.04 2.03 2.08 2b0fA16 MET 120 HG2 0.03 -0.03 0.12 -0.04 2.63 2.71 2b0fA16 MET 120 HG3 0.04 0.02 0.07 -0.04 2.56 2.65 2b0fA16 MET 120 HE3 0.03 -0.00 0.02 -0.04 2.10 2.11 2b0fA16 ALA 121 H 0.10 0.68 0.37 -0.55 8.40 9.00 2b0fA16 ALA 121 HA 0.06 0.12 0.53 -0.75 4.34 4.30 2b0fA16 ALA 121 HB3 0.16 0.01 -0.04 -0.04 1.41 1.50 2b0fA16 GLY 122 H 0.08 0.13 -0.14 -0.55 8.43 7.95 2b0fA16 GLY 122 HA2 0.05 -0.11 0.35 -0.51 4.01 3.80 2b0fA16 GLY 122 HA3 0.04 0.16 0.57 -0.51 4.01 4.27 2b0fA16 LEU 123 H 0.02 0.22 0.23 -0.55 8.37 8.30 2b0fA16 LEU 123 HA 0.01 0.28 0.84 -0.75 4.35 4.73 2b0fA16 LEU 123 HB2 0.01 -0.09 0.03 -0.04 1.64 1.55 2b0fA16 LEU 123 HB3 0.01 0.02 0.19 -0.04 1.64 1.81 2b0fA16 LEU 123 HG -0.01 0.01 -0.28 -0.04 1.64 1.32 2b0fA16 LEU 123 HD13 -0.01 0.04 -0.22 -0.04 0.93 0.70 2b0fA16 LEU 123 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2b0fA16 ILE 124 H -0.02 0.73 0.35 -0.55 8.25 8.76 2b0fA16 ILE 124 HA -0.05 0.16 0.64 -0.75 4.18 4.19 2b0fA16 ILE 124 HB -0.15 -0.09 0.09 -0.04 1.89 1.70 2b0fA16 ILE 124 HG12 -0.05 0.03 -0.21 -0.04 1.49 1.22 2b0fA16 ILE 124 HG13 -0.15 -0.01 -0.40 -0.04 1.21 0.61 2b0fA16 ILE 124 HG23 -0.04 0.01 -0.27 -0.04 0.93 0.59 2b0fA16 ILE 124 HD13 -0.44 -0.01 -0.19 -0.04 0.88 0.20 2b0fA16 ASN 125 H -0.10 0.17 0.08 -0.55 8.53 8.13 2b0fA16 ASN 125 HA -0.07 0.19 0.61 -0.75 4.76 4.74 2b0fA16 ASN 125 HB2 -0.08 0.01 0.07 -0.04 2.88 2.84 2b0fA16 ASN 125 HB3 -0.07 -0.13 -0.20 -0.04 2.79 2.35 2b0fA16 ASN 125 HD21 -0.04 -0.04 -0.09 -0.04 7.03 6.82 2b0fA16 ASN 125 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 2b0fA16 LEU 126 H -0.07 0.93 0.11 -0.55 8.37 8.79 2b0fA16 LEU 126 HA -0.13 0.13 0.91 -0.75 4.35 4.51 2b0fA16 LEU 126 HB2 -0.08 0.01 -0.13 -0.04 1.64 1.39 2b0fA16 LEU 126 HB3 -0.06 0.14 0.13 -0.04 1.64 1.80 2b0fA16 LEU 126 HG -0.09 0.00 -0.17 -0.04 1.64 1.34 2b0fA16 LEU 126 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.69 2b0fA16 LEU 126 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.70 2b0fA16 SER 127 H -0.10 0.24 0.07 -0.55 8.46 8.13 2b0fA16 SER 127 HA -0.06 0.06 0.33 -0.75 4.49 4.06 2b0fA16 SER 127 HB2 -0.11 -0.03 -0.08 -0.04 3.95 3.69 2b0fA16 SER 127 HB3 -0.08 0.21 0.18 -0.04 3.93 4.19 2b0fA16 SER 128 H -0.07 0.04 -0.48 -0.55 8.46 7.41 2b0fA16 SER 128 HA -0.05 -0.02 0.16 -0.75 4.49 3.83 2b0fA16 SER 128 HB2 -0.03 0.30 0.27 -0.04 3.95 4.45 2b0fA16 SER 128 HB3 -0.03 -0.02 0.14 -0.04 3.93 3.98 2b0fA16 THR 129 H -0.05 0.33 -0.82 -0.55 8.28 7.19 2b0fA16 THR 129 HA -0.03 0.22 0.79 -0.75 4.39 4.61 2b0fA16 THR 129 HB -0.04 0.09 0.11 -0.04 4.32 4.44 2b0fA16 THR 129 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 2b0fA16 PRO 130 HA -0.04 0.12 0.39 -0.51 4.44 4.41 2b0fA16 PRO 130 HB2 -0.02 -0.02 0.03 -0.04 2.28 2.23 2b0fA16 PRO 130 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 2b0fA16 PRO 130 HG2 -0.02 -0.02 0.18 -0.04 2.03 2.12 2b0fA16 PRO 130 HG3 -0.02 0.08 0.11 -0.04 2.03 2.15 2b0fA16 PRO 130 HD2 -0.03 0.08 0.27 -0.04 3.68 3.96 2b0fA16 PRO 130 HD3 -0.03 0.22 0.18 -0.04 3.65 3.98 2b0fA16 THR 131 H -0.04 0.82 0.49 -0.55 8.28 9.01 2b0fA16 THR 131 HA -0.02 0.20 1.04 -0.75 4.39 4.85 2b0fA16 THR 131 HB -0.03 -0.07 0.02 -0.04 4.32 4.20 2b0fA16 THR 131 HG23 0.00 -0.00 -0.26 -0.04 1.22 0.93 2b0fA16 ASN 132 H -0.00 0.58 0.20 -0.55 8.53 8.76 2b0fA16 ASN 132 HA 0.02 0.27 0.81 -0.75 4.76 5.11 2b0fA16 ASN 132 HB2 0.01 0.00 -0.11 -0.04 2.88 2.74 2b0fA16 ASN 132 HB3 0.02 -0.00 -0.05 -0.04 2.79 2.72 2b0fA16 ASN 132 HD21 0.04 -0.04 -0.07 -0.04 7.03 6.93 2b0fA16 ASN 132 HD22 0.05 0.02 -0.03 -0.04 7.74 7.73 2b0fA16 ARG 133 H 0.06 0.05 0.04 -0.55 8.46 8.05 2b0fA16 ARG 133 HA 0.09 -0.03 0.35 -0.75 4.34 4.00 2b0fA16 ARG 133 HB2 0.13 0.22 0.29 -0.04 1.90 2.50 2b0fA16 ARG 133 HB3 0.16 -0.02 0.23 -0.04 1.80 2.13 2b0fA16 ARG 133 HG2 0.10 -0.10 -0.51 -0.04 1.67 1.12 2b0fA16 ARG 133 HG3 0.25 0.03 -0.05 -0.04 1.67 1.85 2b0fA16 ARG 133 HD2 0.12 0.03 0.03 -0.04 3.22 3.36 2b0fA16 ARG 133 HD3 0.09 -0.05 0.03 -0.04 3.22 3.24 2b0fA16 MET 134 H 0.08 0.45 -0.18 -0.55 8.47 8.27 2b0fA16 MET 134 HA 0.13 0.14 0.53 -0.75 4.52 4.56 2b0fA16 MET 134 HB2 0.06 0.13 -0.13 -0.04 2.15 2.17 2b0fA16 MET 134 HB3 0.15 -0.09 -0.11 -0.04 2.03 1.94 2b0fA16 MET 134 HG2 0.04 -0.04 -0.23 -0.04 2.63 2.36 2b0fA16 MET 134 HG3 0.33 0.05 -0.22 -0.04 2.56 2.68 2b0fA16 MET 134 HE3 0.09 -0.04 -0.43 -0.04 2.10 1.67 2b0fA16 ILE 135 H 0.15 1.04 0.44 -0.55 8.25 9.33 2b0fA16 ILE 135 HA 0.07 0.01 0.69 -0.75 4.18 4.20 2b0fA16 ILE 135 HB 0.16 -0.06 0.02 -0.04 1.89 1.97 2b0fA16 ILE 135 HG12 0.13 0.11 -0.07 -0.04 1.49 1.63 2b0fA16 ILE 135 HG13 0.13 -0.03 -0.25 -0.04 1.21 1.03 2b0fA16 ILE 135 HG23 0.11 -0.02 -0.32 -0.04 0.93 0.66 2b0fA16 ILE 135 HD13 0.07 -0.01 -0.17 -0.04 0.88 0.73 2b0fA16 ARG 136 H -0.04 0.68 0.33 -0.55 8.46 8.87 2b0fA16 ARG 136 HA -1.16 0.26 0.94 -0.75 4.34 3.62 2b0fA16 ARG 136 HB2 -0.18 -0.06 -0.00 -0.04 1.90 1.62 2b0fA16 ARG 136 HB3 -0.12 0.16 0.20 -0.04 1.80 2.00 2b0fA16 ARG 136 HG2 -0.30 -0.02 -0.34 -0.04 1.67 0.98 2b0fA16 ARG 136 HG3 -0.62 -0.02 -0.07 -0.04 1.67 0.92 2b0fA16 ARG 136 HD2 0.05 -0.00 -0.08 -0.04 3.22 3.15 2b0fA16 ARG 136 HD3 -0.04 -0.00 -0.11 -0.04 3.22 3.03 2b0fA16 TYR 137 H -0.89 0.54 0.19 -0.55 8.29 7.58 2b0fA16 TYR 137 HA -0.14 0.31 0.67 -0.75 4.56 4.65 2b0fA16 TYR 137 HB2 -0.07 0.07 -0.18 -0.04 3.06 2.84 2b0fA16 TYR 137 HB3 -0.13 0.02 -0.13 -0.04 2.98 2.71 2b0fA16 TYR 137 HD2 -0.06 0.01 -0.35 -0.04 7.15 6.71 2b0fA16 TYR 137 HE2 0.03 -0.04 -0.21 -0.04 6.85 6.59 2b0fA16 ASP 138 H -0.01 0.26 0.07 -0.55 8.40 8.18 2b0fA16 ASP 138 HA -0.04 -0.05 0.77 -0.75 4.63 4.56 2b0fA16 ASP 138 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 2b0fA16 ASP 138 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.68 2b0fA16 TYR 139 H 0.07 0.21 0.57 -0.55 8.29 8.60 2b0fA16 TYR 139 HA 0.04 0.04 0.54 -0.75 4.56 4.43 2b0fA16 TYR 139 HB2 0.08 0.26 -0.08 -0.04 3.06 3.28 2b0fA16 TYR 139 HB3 0.19 -0.08 -0.08 -0.04 2.98 2.97 2b0fA16 TYR 139 HD2 0.09 -0.02 -0.15 -0.04 7.15 7.03 2b0fA16 TYR 139 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.74 2b0fA16 ALA 140 H -0.62 0.14 0.08 -0.55 8.40 7.46 2b0fA16 ALA 140 HA -0.07 0.05 0.38 -0.75 4.34 3.95 2b0fA16 ALA 140 HB3 -0.17 0.01 0.14 -0.04 1.41 1.34 2b0fA16 THR 141 H 0.10 0.35 0.16 -0.55 8.28 8.34 2b0fA16 THR 141 HA 0.22 0.16 0.74 -0.75 4.39 4.75 2b0fA16 THR 141 HB 0.43 -0.03 -0.00 -0.04 4.32 4.67 2b0fA16 THR 141 HG23 0.59 0.02 -0.17 -0.04 1.22 1.62 2b0fA16 LYS 142 H 0.17 0.18 0.10 -0.55 8.42 8.32 2b0fA16 LYS 142 HA 0.11 0.16 0.73 -0.75 4.32 4.57 2b0fA16 LYS 142 HB2 0.06 0.04 -0.04 -0.04 1.87 1.89 2b0fA16 LYS 142 HB3 0.05 -0.06 0.10 -0.04 1.79 1.84 2b0fA16 LYS 142 HG2 0.05 0.07 -0.07 -0.04 1.46 1.47 2b0fA16 LYS 142 HG3 0.06 0.01 -0.49 -0.04 1.46 1.00 2b0fA16 LYS 142 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 2b0fA16 LYS 142 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 2b0fA16 LYS 142 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 2b0fA16 LYS 142 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2b0fA16 THR 143 H 0.07 0.15 0.11 -0.55 8.28 8.07 2b0fA16 THR 143 HA 0.11 0.01 0.38 -0.75 4.39 4.14 2b0fA16 THR 143 HB 0.03 0.07 -0.01 -0.04 4.32 4.37 2b0fA16 THR 143 HG23 0.06 0.01 0.07 -0.04 1.22 1.32 2b0fA16 GLY 144 H 0.10 0.14 0.17 -0.55 8.43 8.29 2b0fA16 GLY 144 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 2b0fA16 GLY 144 HA3 -0.05 0.26 0.66 -0.51 4.01 4.37 2b0fA16 GLN 145 H 0.02 0.36 -0.47 -0.55 8.47 7.83 2b0fA16 GLN 145 HA -0.02 0.07 0.69 -0.75 4.36 4.35 2b0fA16 GLN 145 HB2 -0.25 0.18 0.02 -0.04 2.15 2.06 2b0fA16 GLN 145 HB3 -0.33 -0.07 0.11 -0.04 2.02 1.68 2b0fA16 GLN 145 HG2 0.21 -0.04 -0.06 -0.04 2.40 2.47 2b0fA16 GLN 145 HG3 0.04 0.14 -0.12 -0.04 2.39 2.41 2b0fA16 GLN 145 HE21 0.24 -0.02 -0.03 -0.04 6.97 7.12 2b0fA16 GLN 145 HE22 0.24 0.04 -0.04 -0.04 7.69 7.90 2b0fA16 CYS 146 H 0.14 -0.08 -0.32 -0.55 8.50 7.70 2b0fA16 CYS 146 HA 0.40 0.09 0.29 -0.75 4.58 4.61 2b0fA16 CYS 146 HB2 0.46 -0.06 0.05 -0.04 2.97 3.38 2b0fA16 CYS 146 HB3 0.34 0.08 -0.02 -0.04 2.97 3.33 2b0fA16 GLY 147 H 0.28 0.84 0.38 -0.55 8.43 9.39 2b0fA16 GLY 147 HA2 0.16 0.06 0.47 -0.51 4.01 4.19 2b0fA16 GLY 147 HA3 0.30 -0.01 0.92 -0.51 4.01 4.72 2b0fA16 GLY 148 H 0.18 0.32 -0.09 -0.55 8.43 8.30 2b0fA16 GLY 148 HA2 0.11 0.04 0.54 -0.51 4.01 4.19 2b0fA16 GLY 148 HA3 0.12 0.04 0.27 -0.51 4.01 3.92 2b0fA16 VAL 149 H 0.08 0.61 0.34 -0.55 8.24 8.71 2b0fA16 VAL 149 HA 0.09 0.16 0.89 -0.75 4.13 4.52 2b0fA16 VAL 149 HB 0.03 -0.05 0.23 -0.04 2.12 2.29 2b0fA16 VAL 149 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 2b0fA16 VAL 149 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 2b0fA16 LEU 150 H 0.10 0.70 0.40 -0.55 8.37 9.02 2b0fA16 LEU 150 HA 0.01 0.22 0.87 -0.75 4.35 4.70 2b0fA16 LEU 150 HB2 -0.03 -0.04 -0.13 -0.04 1.64 1.40 2b0fA16 LEU 150 HB3 0.09 -0.14 0.07 -0.04 1.64 1.62 2b0fA16 LEU 150 HG -0.03 0.01 -0.27 -0.04 1.64 1.32 2b0fA16 LEU 150 HD13 -0.38 0.04 -0.36 -0.04 0.93 0.19 2b0fA16 LEU 150 HD23 -0.18 -0.02 -0.24 -0.04 0.89 0.41 2b0fA16 CYS 151 H 0.07 0.84 0.47 -0.55 8.50 9.34 2b0fA16 CYS 151 HA 0.22 0.02 0.94 -0.75 4.58 5.00 2b0fA16 CYS 151 HB2 0.08 0.08 0.15 -0.04 2.97 3.24 2b0fA16 CYS 151 HB3 0.09 -0.00 -0.15 -0.04 2.97 2.86 2b0fA16 ALA 152 H -0.10 0.66 0.38 -0.55 8.40 8.80 2b0fA16 ALA 152 HA -0.01 0.03 0.68 -0.75 4.34 4.28 2b0fA16 ALA 152 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 2b0fA16 THR 153 H -0.15 0.08 0.14 -0.55 8.28 7.81 2b0fA16 THR 153 HA -1.07 0.02 0.49 -0.75 4.39 3.08 2b0fA16 THR 153 HB -0.08 0.08 -0.02 -0.04 4.32 4.27 2b0fA16 THR 153 HG23 -0.08 -0.02 0.03 -0.04 1.22 1.11 2b0fA16 GLY 154 H -1.81 0.12 0.21 -0.55 8.43 6.40 2b0fA16 GLY 154 HA2 0.02 -0.02 0.38 -0.51 4.01 3.87 2b0fA16 GLY 154 HA3 -0.14 0.13 0.57 -0.51 4.01 4.06 2b0fA16 LYS 155 H -0.45 0.33 -0.56 -0.55 8.42 7.19 2b0fA16 LYS 155 HA -0.14 0.30 0.94 -0.75 4.32 4.66 2b0fA16 LYS 155 HB2 -0.17 0.03 -0.23 -0.04 1.87 1.45 2b0fA16 LYS 155 HB3 -0.31 -0.08 -0.04 -0.04 1.79 1.33 2b0fA16 LYS 155 HG2 -1.01 -0.04 -0.31 -0.04 1.46 0.05 2b0fA16 LYS 155 HG3 -0.29 0.04 0.00 -0.04 1.46 1.17 2b0fA16 LYS 155 HD2 -0.07 -0.06 -0.09 -0.04 1.69 1.43 2b0fA16 LYS 155 HD3 -0.10 0.08 -0.04 -0.04 1.68 1.57 2b0fA16 LYS 155 HE2 -0.08 -0.04 -0.10 -0.04 2.99 2.73 2b0fA16 LYS 155 HE3 0.01 0.07 -0.13 -0.04 2.99 2.90 2b0fA16 ILE 156 H -0.15 0.95 0.35 -0.55 8.25 8.85 2b0fA16 ILE 156 HA -0.15 -0.05 1.01 -0.75 4.18 4.24 2b0fA16 ILE 156 HB -0.00 0.03 -0.03 -0.04 1.89 1.85 2b0fA16 ILE 156 HG12 0.15 -0.04 -0.09 -0.04 1.49 1.47 2b0fA16 ILE 156 HG13 0.14 -0.02 -0.17 -0.04 1.21 1.12 2b0fA16 ILE 156 HG23 0.03 0.00 -0.18 -0.04 0.93 0.75 2b0fA16 ILE 156 HD13 0.06 -0.00 -0.09 -0.04 0.88 0.80 2b0fA16 PHE 157 H 0.08 0.37 0.42 -0.55 8.34 8.65 2b0fA16 PHE 157 HA 0.05 0.26 0.93 -0.75 4.62 5.10 2b0fA16 PHE 157 HB2 0.01 0.02 0.10 -0.04 3.15 3.23 2b0fA16 PHE 157 HB3 0.04 -0.09 -0.07 -0.04 3.06 2.90 2b0fA16 PHE 157 HD2 -0.01 -0.04 -0.15 -0.04 7.28 7.04 2b0fA16 PHE 157 HE2 -0.03 -0.05 -0.09 -0.04 7.38 7.17 2b0fA16 PHE 157 HZ -0.03 0.05 -0.01 -0.04 7.32 7.28 2b0fA16 GLY 158 H 0.24 0.45 0.31 -0.55 8.43 8.88 2b0fA16 GLY 158 HA2 0.18 0.11 0.79 -0.51 4.01 4.58 2b0fA16 GLY 158 HA3 0.18 0.06 0.24 -0.51 4.01 3.98 2b0fA16 ILE 159 H 0.16 0.46 0.27 -0.55 8.25 8.58 2b0fA16 ILE 159 HA 0.15 0.25 1.13 -0.75 4.18 4.95 2b0fA16 ILE 159 HB 0.14 0.06 -0.01 -0.04 1.89 2.04 2b0fA16 ILE 159 HG12 0.14 0.03 0.05 -0.04 1.49 1.67 2b0fA16 ILE 159 HG13 0.13 -0.10 -0.07 -0.04 1.21 1.13 2b0fA16 ILE 159 HG23 0.11 0.02 -0.12 -0.04 0.93 0.90 2b0fA16 ILE 159 HD13 0.08 0.01 -0.17 -0.04 0.88 0.76 2b0fA16 HIS 160 H 0.25 1.06 0.23 -0.55 8.41 9.42 2b0fA16 HIS 160 HA 0.24 0.01 0.48 -0.75 4.63 4.60 2b0fA16 HIS 160 HB2 0.16 0.05 0.10 -0.04 3.26 3.53 2b0fA16 HIS 160 HB3 0.18 -0.18 0.30 -0.04 3.20 3.46 2b0fA16 HIS 160 HD2 0.20 -0.13 -0.53 -0.04 6.97 6.46 2b0fA16 HIS 160 HE1 0.29 -0.03 -0.09 -0.04 7.75 7.89 2b0fA16 VAL 161 H 0.03 0.34 0.53 -0.55 8.24 8.60 2b0fA16 VAL 161 HA 0.29 0.12 1.02 -0.75 4.13 4.81 2b0fA16 VAL 161 HB 0.11 0.03 0.03 -0.04 2.12 2.26 2b0fA16 VAL 161 HG13 0.15 -0.02 -0.06 -0.04 0.97 1.00 2b0fA16 VAL 161 HG23 0.14 0.09 -0.06 -0.04 0.95 1.08 2b0fA16 GLY 162 H -0.05 0.57 0.38 -0.55 8.43 8.79 2b0fA16 GLY 162 HA2 0.14 0.04 0.35 -0.51 4.01 4.03 2b0fA16 GLY 162 HA3 0.03 0.02 0.44 -0.51 4.01 3.99 2b0fA16 GLY 163 H 0.04 0.28 0.21 -0.55 8.43 8.42 2b0fA16 GLY 163 HA2 0.30 -0.00 0.48 -0.51 4.01 4.27 2b0fA16 GLY 163 HA3 0.12 0.14 0.37 -0.51 4.01 4.13 2b0fA16 ASN 164 H 0.30 0.74 0.14 -0.55 8.53 9.17 2b0fA16 ASN 164 HA 0.01 0.13 0.94 -0.75 4.76 5.08 2b0fA16 ASN 164 HB2 -0.23 0.04 -0.08 -0.04 2.88 2.57 2b0fA16 ASN 164 HB3 0.10 -0.01 0.08 -0.04 2.79 2.92 2b0fA16 ASN 164 HD21 -0.10 0.01 0.06 -0.04 7.03 6.97 2b0fA16 ASN 164 HD22 -0.05 0.00 -0.01 -0.04 7.74 7.64 2b0fA16 GLY 165 H 0.03 0.17 0.07 -0.55 8.43 8.16 2b0fA16 GLY 165 HA2 0.02 0.06 0.37 -0.51 4.01 3.95 2b0fA16 GLY 165 HA3 0.03 0.04 0.52 -0.51 4.01 4.09 2b0fA16 ARG 166 H 0.03 0.21 0.24 -0.55 8.46 8.38 2b0fA16 ARG 166 HA -0.00 0.22 0.80 -0.75 4.34 4.61 2b0fA16 ARG 166 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 2b0fA16 ARG 166 HB3 -0.03 -0.02 0.12 -0.04 1.80 1.83 2b0fA16 ARG 166 HG2 -0.02 0.05 -0.05 -0.04 1.67 1.61 2b0fA16 ARG 166 HG3 -0.00 -0.10 -0.27 -0.04 1.67 1.25 2b0fA16 ARG 166 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2b0fA16 ARG 166 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2b0fA16 GLN 167 H 0.05 0.27 -0.40 -0.55 8.47 7.84 2b0fA16 GLN 167 HA -0.07 0.02 1.06 -0.75 4.36 4.61 2b0fA16 GLN 167 HB2 0.16 0.11 0.12 -0.04 2.15 2.51 2b0fA16 GLN 167 HB3 -0.30 0.01 -0.08 -0.04 2.02 1.61 2b0fA16 GLN 167 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.26 2b0fA16 GLN 167 HG3 0.02 -0.09 -0.26 -0.04 2.39 2.01 2b0fA16 GLN 167 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.90 2b0fA16 GLN 167 HE22 0.05 0.01 -0.03 -0.04 7.69 7.67 2b0fA16 GLY 168 H -0.37 0.75 0.41 -0.55 8.43 8.67 2b0fA16 GLY 168 HA2 -0.16 0.10 0.99 -0.51 4.01 4.43 2b0fA16 GLY 168 HA3 -0.55 0.04 0.38 -0.51 4.01 3.37 2b0fA16 PHE 169 H -0.22 0.80 0.25 -0.55 8.34 8.61 2b0fA16 PHE 169 HA -0.35 0.53 1.15 -0.75 4.62 5.20 2b0fA16 PHE 169 HB2 -0.14 -0.15 -0.30 -0.04 3.15 2.51 2b0fA16 PHE 169 HB3 -0.10 0.01 -0.19 -0.04 3.06 2.74 2b0fA16 PHE 169 HD2 -0.11 -0.10 -0.36 -0.04 7.28 6.67 2b0fA16 PHE 169 HE2 -0.07 0.02 -0.14 -0.04 7.38 7.14 2b0fA16 PHE 169 HZ -0.06 0.01 -0.10 -0.04 7.32 7.13 2b0fA16 SER 170 H 0.10 0.77 0.25 -0.55 8.46 9.03 2b0fA16 SER 170 HA 0.12 -0.01 1.00 -0.75 4.49 4.84 2b0fA16 SER 170 HB2 0.33 -0.02 -0.27 -0.04 3.95 3.95 2b0fA16 SER 170 HB3 0.30 -0.01 -0.13 -0.04 3.93 4.04 2b0fA16 ALA 171 H 0.14 0.55 0.26 -0.55 8.40 8.81 2b0fA16 ALA 171 HA 0.13 0.15 0.95 -0.75 4.34 4.81 2b0fA16 ALA 171 HB3 0.10 0.03 0.06 -0.04 1.41 1.56 2b0fA16 GLN 172 H 0.16 0.43 0.21 -0.55 8.47 8.72 2b0fA16 GLN 172 HA 0.20 0.03 0.29 -0.75 4.36 4.13 2b0fA16 GLN 172 HB2 0.16 -0.05 0.03 -0.04 2.15 2.25 2b0fA16 GLN 172 HB3 0.18 0.00 0.21 -0.04 2.02 2.37 2b0fA16 GLN 172 HG2 0.14 -0.06 -0.08 -0.04 2.40 2.37 2b0fA16 GLN 172 HG3 0.17 -0.07 -0.45 -0.04 2.39 2.00 2b0fA16 GLN 172 HE21 0.14 0.10 -0.15 -0.04 6.97 7.02 2b0fA16 GLN 172 HE22 0.25 -0.07 0.12 -0.04 7.69 7.95 2b0fA16 LEU 173 H 0.22 0.81 0.53 -0.55 8.37 9.39 2b0fA16 LEU 173 HA 0.46 0.04 0.73 -0.75 4.35 4.83 2b0fA16 LEU 173 HB2 0.21 0.17 0.08 -0.04 1.64 2.06 2b0fA16 LEU 173 HB3 0.37 -0.08 -0.01 -0.04 1.64 1.88 2b0fA16 LEU 173 HG 0.50 -0.04 -0.08 -0.04 1.64 1.98 2b0fA16 LEU 173 HD13 0.21 -0.03 -0.10 -0.04 0.93 0.97 2b0fA16 LEU 173 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 2b0fA16 LYS 174 H 0.21 0.28 -0.03 -0.55 8.42 8.33 2b0fA16 LYS 174 HA -0.01 0.41 0.45 -0.75 4.32 4.41 2b0fA16 LYS 174 HB2 -0.88 -0.02 0.12 -0.04 1.87 1.06 2b0fA16 LYS 174 HB3 -0.28 -0.16 0.09 -0.04 1.79 1.41 2b0fA16 LYS 174 HG2 0.00 0.19 0.15 -0.04 1.46 1.76 2b0fA16 LYS 174 HG3 0.07 0.04 -0.06 -0.04 1.46 1.46 2b0fA16 LYS 174 HD2 0.02 -0.03 0.04 -0.04 1.69 1.68 2b0fA16 LYS 174 HD3 -0.05 -0.05 0.06 -0.04 1.68 1.60 2b0fA16 LYS 174 HE2 0.10 0.01 0.03 -0.04 2.99 3.09 2b0fA16 LYS 174 HE3 0.07 -0.07 0.03 -0.04 2.99 2.98 2b0fA16 LYS 175 H -0.00 0.15 -0.35 -0.55 8.42 7.67 2b0fA16 LYS 175 HA 0.28 0.10 0.18 -0.75 4.32 4.12 2b0fA16 LYS 175 HB2 0.03 0.35 -0.16 -0.04 1.87 2.05 2b0fA16 LYS 175 HB3 0.02 -0.13 0.04 -0.04 1.79 1.68 2b0fA16 LYS 175 HG2 0.09 -0.13 -0.12 -0.04 1.46 1.27 2b0fA16 LYS 175 HG3 0.11 0.01 0.08 -0.04 1.46 1.62 2b0fA16 LYS 175 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2b0fA16 LYS 175 HD3 -0.01 0.36 0.16 -0.04 1.68 2.16 2b0fA16 LYS 175 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.84 2b0fA16 LYS 175 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2b0fA16 GLN 176 H -0.14 0.04 -0.44 -0.55 8.47 7.38 2b0fA16 GLN 176 HA -0.01 0.08 0.28 -0.75 4.36 3.95 2b0fA16 GLN 176 HB2 -0.26 0.01 -0.03 -0.04 2.15 1.84 2b0fA16 GLN 176 HB3 -0.05 0.06 0.02 -0.04 2.02 2.00 2b0fA16 GLN 176 HG2 -0.09 -0.11 0.03 -0.04 2.40 2.19 2b0fA16 GLN 176 HG3 -0.06 0.05 0.01 -0.04 2.39 2.35 2b0fA16 GLN 176 HE21 -0.01 0.02 0.00 -0.04 6.97 6.93 2b0fA16 GLN 176 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 2b0fA16 TYR 177 H -0.40 0.47 -0.38 -0.55 8.29 7.43 2b0fA16 TYR 177 HA -0.10 0.10 0.50 -0.75 4.56 4.31 2b0fA16 TYR 177 HB2 -0.75 0.04 -0.06 -0.04 3.06 2.25 2b0fA16 TYR 177 HB3 -0.31 -0.02 0.02 -0.04 2.98 2.63 2b0fA16 TYR 177 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 2b0fA16 TYR 177 HE2 0.03 0.16 0.11 -0.04 6.85 7.11 2b0fA16 PHE 178 H 0.14 0.38 -0.19 -0.55 8.34 8.11 2b0fA16 PHE 178 HA 0.03 0.09 0.58 -0.75 4.62 4.57 2b0fA16 PHE 178 HB2 0.21 0.16 0.05 -0.04 3.15 3.53 2b0fA16 PHE 178 HB3 0.45 -0.09 0.02 -0.04 3.06 3.41 2b0fA16 PHE 178 HD2 0.13 0.00 -0.13 -0.04 7.28 7.24 2b0fA16 PHE 178 HE2 0.18 0.00 -0.20 -0.04 7.38 7.32 2b0fA16 PHE 178 HZ 0.16 0.02 -0.14 -0.04 7.32 7.31 2b0fA16 VAL 179 H 0.12 0.29 -0.30 -0.55 8.24 7.80 2b0fA16 VAL 179 HA 0.13 0.09 0.43 -0.75 4.13 4.02 2b0fA16 VAL 179 HB 0.04 0.13 0.03 -0.04 2.12 2.27 2b0fA16 VAL 179 HG13 0.04 -0.01 0.03 -0.04 0.97 0.98 2b0fA16 VAL 179 HG23 0.07 0.07 -0.09 -0.04 0.95 0.96 2b0fA16 GLU 180 H 0.02 0.12 -0.81 -0.55 8.60 7.39 2b0fA16 GLU 180 HA -0.01 0.06 0.42 -0.75 4.29 4.01 2b0fA16 GLU 180 HB2 -0.07 0.05 -0.00 -0.04 2.09 2.03 2b0fA16 GLU 180 HB3 -0.07 -0.06 0.04 -0.04 1.99 1.86 2b0fA16 GLU 180 HG2 0.01 0.06 0.02 -0.04 2.34 2.39 2b0fA16 GLU 180 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 2b0fA16 LYS 181 H -0.08 0.39 -0.39 -0.55 8.42 7.79 2b0fA16 LYS 181 HA -0.09 0.19 0.83 -0.75 4.32 4.50 2b0fA16 LYS 181 HB2 -0.44 0.13 0.04 -0.04 1.87 1.55 2b0fA16 LYS 181 HB3 -0.25 -0.27 0.04 -0.04 1.79 1.27 2b0fA16 LYS 181 HG2 -0.12 0.04 -0.05 -0.04 1.46 1.29 2b0fA16 LYS 181 HG3 -0.14 0.05 -0.18 -0.04 1.46 1.15 2b0fA16 LYS 181 HD2 -0.06 0.03 -0.05 -0.04 1.69 1.57 2b0fA16 LYS 181 HD3 -0.08 -0.10 -0.03 -0.04 1.68 1.42 2b0fA16 LYS 181 HE2 -0.15 0.05 -0.06 -0.04 2.99 2.79 2b0fA16 LYS 181 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2b0fA16 GLN 182 H -0.04 0.19 0.03 -0.55 8.47 8.10 2b0fA16 GLN 182 HA 0.13 0.28 0.69 -0.75 4.36 4.71 2b0fA16 GLN 182 HB2 0.03 0.09 -0.12 -0.04 2.15 2.10 2b0fA16 GLN 182 HB3 0.02 -0.02 0.05 -0.04 2.02 2.04 2b0fA16 GLN 182 HG2 0.05 -0.04 0.05 -0.04 2.40 2.42 2b0fA16 GLN 182 HG3 0.05 0.04 0.04 -0.04 2.39 2.48 2b0fA16 GLN 182 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 2b0fA16 GLN 182 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67