============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 18 1.000 -9.582 90.343 39.236 -99.200 -91.000 TYR 31 0.840 -2.318 107.672 37.512 -99.200 -91.000 TYR 60 0.840 33.479 120.942 51.361 -99.200 -91.000 PHE 63 1.000 29.218 119.755 60.043 -99.200 -91.000 TYR 65 0.840 35.118 118.207 61.440 -99.200 -91.000 TYR 74 0.840 38.350 114.287 58.614 -99.200 -91.000 TYR 90 0.840 26.355 108.705 44.262 -99.200 -91.000 TYR 91 0.840 22.117 111.677 51.089 -99.200 -91.000 TYR 97 0.840 16.851 108.328 40.158 -99.200 -91.000 TYR 110 0.840 17.752 102.648 43.008 -99.200 -91.000 PHE 122 1.000 33.713 103.000 53.352 -99.200 -91.000 TRP 128 1.040 30.505 115.864 58.224 -99.200 -91.000 TRP6 128 1.020 32.033 114.145 57.671 -99.200 -91.000 TYR 129 0.840 26.708 112.593 53.623 -99.200 -91.000 TYR 135 0.840 23.033 125.607 49.592 -99.200 -91.000 HIS 140 0.900 13.281 123.871 47.126 -99.200 -91.000 TYR 153 0.840 9.238 112.196 47.990 -99.200 -91.000 TYR 156 0.840 11.747 108.595 53.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bv8E1 MET 1 HA -0.11 -0.05 0.13 -0.75 4.52 3.73 2bv8E1 MET 1 HB2 -0.10 0.03 -0.02 -0.04 2.15 2.01 2bv8E1 MET 1 HB3 -0.07 -0.04 -0.08 -0.04 2.03 1.80 2bv8E1 MET 1 HG2 -0.12 0.05 -0.30 -0.04 2.63 2.22 2bv8E1 MET 1 HG3 -0.23 -0.01 -0.22 -0.04 2.56 2.05 2bv8E1 MET 1 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 2bv8E1 LYS 2 H -0.09 0.06 0.06 -0.55 8.42 7.90 2bv8E1 LYS 2 HA -0.05 0.15 0.74 -0.75 4.32 4.41 2bv8E1 LYS 2 HB2 -0.04 0.07 0.06 -0.04 1.87 1.91 2bv8E1 LYS 2 HB3 -0.05 -0.13 0.13 -0.04 1.79 1.70 2bv8E1 LYS 2 HG2 -0.04 0.00 -0.20 -0.04 1.46 1.19 2bv8E1 LYS 2 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2bv8E1 LYS 2 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 2bv8E1 LYS 2 HD3 -0.02 0.04 -0.03 -0.04 1.68 1.64 2bv8E1 LYS 2 HE2 -0.03 -0.06 -0.05 -0.04 2.99 2.81 2bv8E1 LYS 2 HE3 -0.03 -0.06 -0.08 -0.04 2.99 2.77 2bv8E1 THR 3 H -0.04 0.20 0.29 -0.55 8.28 8.17 2bv8E1 THR 3 HA -0.04 0.21 0.52 -0.75 4.39 4.32 2bv8E1 THR 3 HB -0.04 0.33 0.18 -0.04 4.32 4.75 2bv8E1 THR 3 HG23 -0.05 0.07 -0.22 -0.04 1.22 0.98 2bv8E1 PRO 4 HA -0.04 0.08 0.46 -0.51 4.44 4.43 2bv8E1 PRO 4 HB2 -0.10 0.01 0.08 -0.04 2.28 2.23 2bv8E1 PRO 4 HB3 -0.06 0.05 0.08 -0.04 2.02 2.04 2bv8E1 PRO 4 HG2 -0.04 0.12 0.19 -0.04 2.03 2.25 2bv8E1 PRO 4 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2bv8E1 PRO 4 HD2 -0.05 0.23 0.28 -0.04 3.68 4.11 2bv8E1 PRO 4 HD3 -0.03 0.12 -0.07 -0.04 3.65 3.63 2bv8E1 ILE 5 H -0.06 0.20 -0.13 -0.55 8.25 7.72 2bv8E1 ILE 5 HA -0.05 0.11 0.59 -0.75 4.18 4.07 2bv8E1 ILE 5 HB -0.03 0.02 0.11 -0.04 1.89 1.95 2bv8E1 ILE 5 HG12 -0.11 -0.01 0.03 -0.04 1.49 1.36 2bv8E1 ILE 5 HG13 -0.11 -0.02 0.06 -0.04 1.21 1.10 2bv8E1 ILE 5 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 2bv8E1 ILE 5 HD13 -0.01 0.03 0.03 -0.04 0.88 0.89 2bv8E1 THR 6 H -0.03 0.10 -0.07 -0.55 8.28 7.73 2bv8E1 THR 6 HA -0.02 0.07 0.37 -0.75 4.39 4.06 2bv8E1 THR 6 HB -0.03 0.06 0.09 -0.04 4.32 4.40 2bv8E1 THR 6 HG23 -0.03 0.02 0.06 -0.04 1.22 1.23 2bv8E1 GLU 7 H -0.03 0.52 -0.20 -0.55 8.60 8.34 2bv8E1 GLU 7 HA -0.02 0.06 0.39 -0.75 4.29 3.95 2bv8E1 GLU 7 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.11 2bv8E1 GLU 7 HB3 -0.03 0.08 0.10 -0.04 1.99 2.10 2bv8E1 GLU 7 HG2 -0.02 -0.01 -0.19 -0.04 2.34 2.08 2bv8E1 GLU 7 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 2bv8E1 ALA 8 H -0.03 0.39 -0.22 -0.55 8.40 7.99 2bv8E1 ALA 8 HA -0.02 0.01 0.52 -0.75 4.34 4.10 2bv8E1 ALA 8 HB3 -0.02 0.01 0.14 -0.04 1.41 1.50 2bv8E1 ILE 9 H -0.02 0.61 -0.06 -0.55 8.25 8.23 2bv8E1 ILE 9 HA -0.02 -0.02 0.47 -0.75 4.18 3.85 2bv8E1 ILE 9 HB -0.02 0.10 0.19 -0.04 1.89 2.12 2bv8E1 ILE 9 HG12 -0.01 -0.06 0.05 -0.04 1.49 1.43 2bv8E1 ILE 9 HG13 -0.01 0.16 0.10 -0.04 1.21 1.42 2bv8E1 ILE 9 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2bv8E1 ILE 9 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2bv8E1 ALA 10 H -0.02 0.78 -0.03 -0.55 8.40 8.58 2bv8E1 ALA 10 HA -0.02 -0.00 0.36 -0.75 4.34 3.92 2bv8E1 ALA 10 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2bv8E1 SER 11 H -0.02 0.51 -0.18 -0.55 8.46 8.23 2bv8E1 SER 11 HA -0.01 0.04 0.38 -0.75 4.49 4.13 2bv8E1 SER 11 HB2 -0.01 0.02 0.15 -0.04 3.95 4.07 2bv8E1 SER 11 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.85 2bv8E1 ALA 12 H -0.02 0.60 -0.02 -0.55 8.40 8.42 2bv8E1 ALA 12 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 2bv8E1 ALA 12 HB3 -0.02 0.06 -0.04 -0.04 1.41 1.37 2bv8E1 ASP 13 H -0.04 0.68 -0.12 -0.55 8.40 8.38 2bv8E1 ASP 13 HA -0.06 -0.01 0.45 -0.75 4.63 4.26 2bv8E1 ASP 13 HB2 -0.04 0.06 0.10 -0.04 2.71 2.79 2bv8E1 ASP 13 HB3 -0.03 0.08 0.08 -0.04 2.70 2.79 2bv8E1 SER 14 H -0.02 0.58 -0.12 -0.55 8.46 8.35 2bv8E1 SER 14 HA -0.02 -0.02 0.38 -0.75 4.49 4.07 2bv8E1 SER 14 HB2 -0.01 -0.10 0.11 -0.04 3.95 3.91 2bv8E1 SER 14 HB3 -0.02 0.08 0.17 -0.04 3.93 4.12 2bv8E1 GLN 15 H -0.02 0.37 -0.56 -0.55 8.47 7.71 2bv8E1 GLN 15 HA -0.01 0.17 0.96 -0.75 4.36 4.72 2bv8E1 GLN 15 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 2bv8E1 GLN 15 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.03 2bv8E1 GLN 15 HG2 -0.01 0.01 -0.09 -0.04 2.40 2.27 2bv8E1 GLN 15 HG3 -0.01 0.07 -0.19 -0.04 2.39 2.21 2bv8E1 GLN 15 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.83 2bv8E1 GLN 15 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.62 2bv8E1 GLY 16 H -0.04 0.48 -0.26 -0.55 8.43 8.07 2bv8E1 GLY 16 HA2 -0.07 -0.01 0.36 -0.51 4.01 3.78 2bv8E1 GLY 16 HA3 -0.04 -0.05 0.39 -0.51 4.01 3.81 2bv8E1 ARG 17 H -0.08 0.59 -0.01 -0.55 8.46 8.40 2bv8E1 ARG 17 HA -0.09 0.11 0.83 -0.75 4.34 4.44 2bv8E1 ARG 17 HB2 0.06 -0.13 0.09 -0.04 1.90 1.87 2bv8E1 ARG 17 HB3 0.01 0.15 -0.23 -0.04 1.80 1.68 2bv8E1 ARG 17 HG2 -0.01 0.04 -0.18 -0.04 1.67 1.48 2bv8E1 ARG 17 HG3 -0.00 -0.01 -0.22 -0.04 1.67 1.39 2bv8E1 ARG 17 HD2 0.04 0.01 -0.06 -0.04 3.22 3.16 2bv8E1 ARG 17 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2bv8E1 PHE 18 H 0.22 0.09 0.11 -0.55 8.34 8.21 2bv8E1 PHE 18 HA -0.00 0.08 0.55 -0.75 4.62 4.50 2bv8E1 PHE 18 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 2bv8E1 PHE 18 HB3 0.00 0.02 0.12 -0.04 3.06 3.16 2bv8E1 PHE 18 HD2 0.00 -0.02 0.06 -0.04 7.28 7.28 2bv8E1 PHE 18 HE2 0.00 0.01 -0.00 -0.04 7.38 7.35 2bv8E1 PHE 18 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 2bv8E1 LEU 19 H 0.14 0.08 0.14 -0.55 8.37 8.19 2bv8E1 LEU 19 HA 0.04 0.06 0.50 -0.75 4.35 4.20 2bv8E1 LEU 19 HB2 0.07 -0.01 0.07 -0.04 1.64 1.72 2bv8E1 LEU 19 HB3 0.03 -0.01 0.00 -0.04 1.64 1.62 2bv8E1 LEU 19 HG 0.04 0.02 0.06 -0.04 1.64 1.72 2bv8E1 LEU 19 HD13 0.04 0.00 -0.01 -0.04 0.93 0.92 2bv8E1 LEU 19 HD23 0.01 0.01 -0.13 -0.04 0.89 0.73 2bv8E1 SER 20 H 0.03 0.07 0.21 -0.55 8.46 8.22 2bv8E1 SER 20 HA 0.04 0.25 0.62 -0.75 4.49 4.64 2bv8E1 SER 20 HB2 0.02 -0.06 0.17 -0.04 3.95 4.04 2bv8E1 SER 20 HB3 0.02 0.22 0.12 -0.04 3.93 4.25 2bv8E1 ASN 21 H 0.02 0.26 0.18 -0.55 8.53 8.44 2bv8E1 ASN 21 HA 0.01 0.11 0.42 -0.75 4.76 4.55 2bv8E1 ASN 21 HB2 0.01 0.06 0.16 -0.04 2.88 3.07 2bv8E1 ASN 21 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 2bv8E1 ASN 21 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 2bv8E1 ASN 21 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2bv8E1 GLY 22 H 0.01 0.09 -0.19 -0.55 8.43 7.79 2bv8E1 GLY 22 HA2 0.00 0.12 0.38 -0.51 4.01 4.00 2bv8E1 GLY 22 HA3 0.00 0.10 0.27 -0.51 4.01 3.87 2bv8E1 GLU 23 H 0.01 0.09 -0.31 -0.55 8.60 7.84 2bv8E1 GLU 23 HA -0.01 0.10 0.52 -0.75 4.29 4.14 2bv8E1 GLU 23 HB2 0.01 0.02 0.17 -0.04 2.09 2.25 2bv8E1 GLU 23 HB3 -0.01 0.02 0.09 -0.04 1.99 2.04 2bv8E1 GLU 23 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 2bv8E1 GLU 23 HG3 -0.00 -0.09 0.00 -0.04 2.34 2.21 2bv8E1 LEU 24 H 0.01 0.44 -0.10 -0.55 8.37 8.17 2bv8E1 LEU 24 HA 0.00 0.03 0.40 -0.75 4.35 4.03 2bv8E1 LEU 24 HB2 0.01 0.03 0.14 -0.04 1.64 1.79 2bv8E1 LEU 24 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 2bv8E1 LEU 24 HG 0.02 0.11 -0.15 -0.04 1.64 1.58 2bv8E1 LEU 24 HD13 0.02 0.00 -0.04 -0.04 0.93 0.87 2bv8E1 LEU 24 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2bv8E1 GLN 25 H -0.00 0.66 -0.19 -0.55 8.47 8.39 2bv8E1 GLN 25 HA 0.00 0.02 0.52 -0.75 4.36 4.15 2bv8E1 GLN 25 HB2 -0.00 0.14 0.20 -0.04 2.15 2.44 2bv8E1 GLN 25 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.96 2bv8E1 GLN 25 HG2 0.01 -0.02 0.05 -0.04 2.40 2.39 2bv8E1 GLN 25 HG3 0.01 -0.00 0.05 -0.04 2.39 2.40 2bv8E1 GLN 25 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2bv8E1 GLN 25 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2bv8E1 SER 26 H -0.02 0.44 -0.16 -0.55 8.46 8.17 2bv8E1 SER 26 HA -0.03 0.03 0.46 -0.75 4.49 4.20 2bv8E1 SER 26 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 2bv8E1 SER 26 HB3 -0.03 0.07 0.23 -0.04 3.93 4.16 2bv8E1 ILE 27 H -0.07 0.47 -0.20 -0.55 8.25 7.90 2bv8E1 ILE 27 HA -0.24 0.01 0.55 -0.75 4.18 3.74 2bv8E1 ILE 27 HB -0.10 0.10 0.17 -0.04 1.89 2.02 2bv8E1 ILE 27 HG12 -0.13 -0.09 -0.09 -0.04 1.49 1.13 2bv8E1 ILE 27 HG13 -0.09 0.04 -0.01 -0.04 1.21 1.12 2bv8E1 ILE 27 HG23 -0.43 -0.01 -0.04 -0.04 0.93 0.41 2bv8E1 ILE 27 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 2bv8E1 ASN 28 H -0.05 0.63 -0.05 -0.55 8.53 8.51 2bv8E1 ASN 28 HA 0.15 -0.00 0.45 -0.75 4.76 4.61 2bv8E1 ASN 28 HB2 0.05 -0.00 0.15 -0.04 2.88 3.04 2bv8E1 ASN 28 HB3 0.01 0.20 0.27 -0.04 2.79 3.24 2bv8E1 ASN 28 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2bv8E1 ASN 28 HD22 0.02 0.04 0.02 -0.04 7.74 7.78 2bv8E1 GLY 29 H -0.04 0.53 -0.30 -0.55 8.43 8.08 2bv8E1 GLY 29 HA2 0.00 -0.03 0.42 -0.51 4.01 3.89 2bv8E1 GLY 29 HA3 -0.02 0.09 0.32 -0.51 4.01 3.89 2bv8E1 ARG 30 H -0.12 0.39 -0.10 -0.55 8.46 8.07 2bv8E1 ARG 30 HA -0.03 0.02 0.54 -0.75 4.34 4.11 2bv8E1 ARG 30 HB2 -0.10 -0.01 0.21 -0.04 1.90 1.96 2bv8E1 ARG 30 HB3 -0.28 0.07 0.25 -0.04 1.80 1.80 2bv8E1 ARG 30 HG2 -0.09 -0.01 0.10 -0.04 1.67 1.63 2bv8E1 ARG 30 HG3 -0.10 -0.01 -0.13 -0.04 1.67 1.39 2bv8E1 ARG 30 HD2 0.00 -0.10 0.28 -0.04 3.22 3.36 2bv8E1 ARG 30 HD3 -0.01 0.04 0.17 -0.04 3.22 3.39 2bv8E1 TYR 31 H -0.12 0.56 -0.12 -0.55 8.29 8.06 2bv8E1 TYR 31 HA 0.01 0.02 0.43 -0.75 4.56 4.26 2bv8E1 TYR 31 HB2 0.00 0.10 0.20 -0.04 3.06 3.32 2bv8E1 TYR 31 HB3 0.00 -0.06 0.07 -0.04 2.98 2.95 2bv8E1 TYR 31 HD2 0.00 -0.01 -0.01 -0.04 7.15 7.09 2bv8E1 TYR 31 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2bv8E1 GLN 32 H 0.09 0.62 -0.12 -0.55 8.47 8.51 2bv8E1 GLN 32 HA 0.07 0.00 0.39 -0.75 4.36 4.06 2bv8E1 GLN 32 HB2 0.03 0.11 0.16 -0.04 2.15 2.41 2bv8E1 GLN 32 HB3 0.03 -0.09 0.06 -0.04 2.02 1.99 2bv8E1 GLN 32 HG2 0.07 0.36 0.09 -0.04 2.40 2.88 2bv8E1 GLN 32 HG3 0.03 -0.07 -0.03 -0.04 2.39 2.28 2bv8E1 GLN 32 HE21 0.03 -0.03 0.00 -0.04 6.97 6.94 2bv8E1 GLN 32 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 2bv8E1 ARG 33 H 0.04 0.48 -0.15 -0.55 8.46 8.28 2bv8E1 ARG 33 HA 0.03 0.02 0.61 -0.75 4.34 4.24 2bv8E1 ARG 33 HB2 0.01 0.02 0.12 -0.04 1.90 2.02 2bv8E1 ARG 33 HB3 0.02 0.15 0.13 -0.04 1.80 2.06 2bv8E1 ARG 33 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 2bv8E1 ARG 33 HG3 0.03 -0.06 0.02 -0.04 1.67 1.62 2bv8E1 ARG 33 HD2 0.02 -0.13 0.14 -0.04 3.22 3.21 2bv8E1 ARG 33 HD3 0.01 0.03 0.06 -0.04 3.22 3.28 2bv8E1 ALA 34 H 0.07 0.43 -0.29 -0.55 8.40 8.06 2bv8E1 ALA 34 HA 0.05 0.03 0.36 -0.75 4.34 4.03 2bv8E1 ALA 34 HB3 0.08 0.07 0.13 -0.04 1.41 1.66 2bv8E1 THR 35 H 0.04 0.29 -0.23 -0.55 8.28 7.83 2bv8E1 THR 35 HA 0.02 0.07 0.52 -0.75 4.39 4.25 2bv8E1 THR 35 HB 0.02 0.02 0.10 -0.04 4.32 4.43 2bv8E1 THR 35 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 2bv8E1 ALA 36 H 0.02 0.26 -0.10 -0.55 8.40 8.03 2bv8E1 ALA 36 HA 0.01 0.01 0.56 -0.75 4.34 4.17 2bv8E1 ALA 36 HB3 0.02 0.03 -0.06 -0.04 1.41 1.35 2bv8E1 SER 37 H 0.04 0.44 -0.10 -0.55 8.46 8.29 2bv8E1 SER 37 HA 0.05 -0.01 0.44 -0.75 4.49 4.22 2bv8E1 SER 37 HB2 0.05 0.10 0.15 -0.04 3.95 4.21 2bv8E1 SER 37 HB3 0.07 0.08 0.12 -0.04 3.93 4.16 2bv8E1 LEU 38 H 0.03 0.71 -0.04 -0.55 8.37 8.52 2bv8E1 LEU 38 HA 0.03 0.04 0.42 -0.75 4.35 4.09 2bv8E1 LEU 38 HB2 0.02 0.05 0.14 -0.04 1.64 1.82 2bv8E1 LEU 38 HB3 0.02 -0.06 0.04 -0.04 1.64 1.60 2bv8E1 LEU 38 HG 0.03 0.13 0.09 -0.04 1.64 1.85 2bv8E1 LEU 38 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2bv8E1 LEU 38 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 2bv8E1 GLU 39 H 0.02 0.50 -0.15 -0.55 8.60 8.42 2bv8E1 GLU 39 HA 0.01 0.02 0.50 -0.75 4.29 4.07 2bv8E1 GLU 39 HB2 0.01 0.10 0.20 -0.04 2.09 2.36 2bv8E1 GLU 39 HB3 0.01 0.08 0.22 -0.04 1.99 2.26 2bv8E1 GLU 39 HG2 0.00 -0.02 -0.14 -0.04 2.34 2.14 2bv8E1 GLU 39 HG3 0.01 -0.00 0.08 -0.04 2.34 2.38 2bv8E1 ALA 40 H 0.01 0.59 -0.13 -0.55 8.40 8.32 2bv8E1 ALA 40 HA -0.03 -0.03 0.43 -0.75 4.34 3.95 2bv8E1 ALA 40 HB3 -0.02 0.03 0.15 -0.04 1.41 1.53 2bv8E1 ALA 41 H 0.01 0.61 -0.06 -0.55 8.40 8.42 2bv8E1 ALA 41 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 2bv8E1 ALA 41 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 2bv8E1 ARG 42 H 0.01 0.64 -0.15 -0.55 8.46 8.41 2bv8E1 ARG 42 HA 0.02 0.00 0.43 -0.75 4.34 4.04 2bv8E1 ARG 42 HB2 0.02 0.06 0.15 -0.04 1.90 2.09 2bv8E1 ARG 42 HB3 0.01 0.06 0.19 -0.04 1.80 2.02 2bv8E1 ARG 42 HG2 0.01 -0.02 -0.08 -0.04 1.67 1.54 2bv8E1 ARG 42 HG3 0.02 -0.03 0.06 -0.04 1.67 1.68 2bv8E1 ARG 42 HD2 0.01 -0.00 0.01 -0.04 3.22 3.19 2bv8E1 ARG 42 HD3 0.01 -0.02 0.00 -0.04 3.22 3.17 2bv8E1 SER 43 H 0.01 0.52 -0.05 -0.55 8.46 8.38 2bv8E1 SER 43 HA 0.02 0.02 0.44 -0.75 4.49 4.21 2bv8E1 SER 43 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2bv8E1 SER 43 HB3 -0.00 0.06 0.16 -0.04 3.93 4.10 2bv8E1 LEU 44 H -0.00 0.64 -0.03 -0.55 8.37 8.44 2bv8E1 LEU 44 HA 0.03 0.03 0.39 -0.75 4.35 4.05 2bv8E1 LEU 44 HB2 0.01 0.07 0.09 -0.04 1.64 1.76 2bv8E1 LEU 44 HB3 0.02 -0.05 -0.03 -0.04 1.64 1.55 2bv8E1 LEU 44 HG -0.04 0.12 0.06 -0.04 1.64 1.73 2bv8E1 LEU 44 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.77 2bv8E1 LEU 44 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.83 2bv8E1 THR 45 H 0.01 0.56 -0.23 -0.55 8.28 8.07 2bv8E1 THR 45 HA 0.01 -0.02 0.40 -0.75 4.39 4.02 2bv8E1 THR 45 HB 0.02 0.11 0.20 -0.04 4.32 4.61 2bv8E1 THR 45 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 2bv8E1 SER 46 H 0.02 0.68 -0.03 -0.55 8.46 8.59 2bv8E1 SER 46 HA 0.02 -0.02 0.45 -0.75 4.49 4.19 2bv8E1 SER 46 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 2bv8E1 SER 46 HB3 0.02 0.10 0.19 -0.04 3.93 4.20 2bv8E1 ASN 47 H 0.03 0.54 -0.30 -0.55 8.53 8.25 2bv8E1 ASN 47 HA 0.03 0.09 0.79 -0.75 4.76 4.91 2bv8E1 ASN 47 HB2 0.05 0.14 0.10 -0.04 2.88 3.13 2bv8E1 ASN 47 HB3 0.05 -0.13 0.19 -0.04 2.79 2.85 2bv8E1 ASN 47 HD21 0.03 -0.08 0.01 -0.04 7.03 6.95 2bv8E1 ASN 47 HD22 0.04 0.17 0.01 -0.04 7.74 7.91 2bv8E1 ALA 48 H 0.03 0.53 -0.39 -0.55 8.40 8.02 2bv8E1 ALA 48 HA 0.04 0.04 0.38 -0.75 4.34 4.05 2bv8E1 ALA 48 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 2bv8E1 GLU 49 H 0.02 0.23 -0.05 -0.55 8.60 8.26 2bv8E1 GLU 49 HA 0.01 0.08 0.50 -0.75 4.29 4.13 2bv8E1 GLU 49 HB2 0.02 0.03 0.05 -0.04 2.09 2.14 2bv8E1 GLU 49 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2bv8E1 GLU 49 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 2bv8E1 GLU 49 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 2bv8E1 ARG 50 H 0.03 0.17 -0.25 -0.55 8.46 7.86 2bv8E1 ARG 50 HA 0.03 0.02 0.43 -0.75 4.34 4.07 2bv8E1 ARG 50 HB2 0.03 -0.03 0.09 -0.04 1.90 1.95 2bv8E1 ARG 50 HB3 0.05 0.20 0.15 -0.04 1.80 2.16 2bv8E1 ARG 50 HG2 0.08 0.03 -0.31 -0.04 1.67 1.43 2bv8E1 ARG 50 HG3 0.05 -0.05 -0.00 -0.04 1.67 1.63 2bv8E1 ARG 50 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 2bv8E1 ARG 50 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 2bv8E1 LEU 51 H 0.07 0.61 -0.05 -0.55 8.37 8.45 2bv8E1 LEU 51 HA 0.21 0.03 0.38 -0.75 4.35 4.21 2bv8E1 LEU 51 HB2 0.08 0.09 0.13 -0.04 1.64 1.90 2bv8E1 LEU 51 HB3 0.12 -0.07 0.00 -0.04 1.64 1.66 2bv8E1 LEU 51 HG 0.08 0.11 0.03 -0.04 1.64 1.81 2bv8E1 LEU 51 HD13 0.08 0.00 -0.07 -0.04 0.93 0.91 2bv8E1 LEU 51 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 2bv8E1 ILE 52 H 0.04 0.76 -0.09 -0.55 8.25 8.41 2bv8E1 ILE 52 HA 0.02 -0.01 0.29 -0.75 4.18 3.72 2bv8E1 ILE 52 HB 0.01 0.06 0.19 -0.04 1.89 2.11 2bv8E1 ILE 52 HG12 0.03 -0.07 -0.11 -0.04 1.49 1.30 2bv8E1 ILE 52 HG13 0.04 0.21 0.11 -0.04 1.21 1.53 2bv8E1 ILE 52 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2bv8E1 ILE 52 HD13 0.01 -0.03 -0.03 -0.04 0.88 0.79 2bv8E1 SER 53 H 0.00 0.53 -0.20 -0.55 8.46 8.25 2bv8E1 SER 53 HA -0.05 -0.01 0.40 -0.75 4.49 4.07 2bv8E1 SER 53 HB2 0.00 0.12 0.23 -0.04 3.95 4.25 2bv8E1 SER 53 HB3 -0.02 -0.05 -0.00 -0.04 3.93 3.82 2bv8E1 GLY 54 H -0.02 0.67 -0.05 -0.55 8.43 8.49 2bv8E1 GLY 54 HA2 -0.25 -0.01 0.40 -0.51 4.01 3.64 2bv8E1 GLY 54 HA3 -0.19 0.10 0.30 -0.51 4.01 3.71 2bv8E1 ALA 55 H -0.22 0.64 -0.23 -0.55 8.40 8.04 2bv8E1 ALA 55 HA -0.54 0.00 0.46 -0.75 4.34 3.51 2bv8E1 ALA 55 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 2bv8E1 ALA 56 H -0.21 0.66 0.01 -0.55 8.40 8.31 2bv8E1 ALA 56 HA -0.46 -0.01 0.48 -0.75 4.34 3.60 2bv8E1 ALA 56 HB3 -0.20 0.02 0.09 -0.04 1.41 1.28 2bv8E1 GLN 57 H -0.26 0.66 -0.15 -0.55 8.47 8.18 2bv8E1 GLN 57 HA -0.05 -0.01 0.44 -0.75 4.36 3.98 2bv8E1 GLN 57 HB2 -0.18 0.10 0.12 -0.04 2.15 2.16 2bv8E1 GLN 57 HB3 -0.06 -0.06 0.02 -0.04 2.02 1.88 2bv8E1 GLN 57 HG2 0.04 -0.06 0.01 -0.04 2.40 2.35 2bv8E1 GLN 57 HG3 -0.06 0.23 0.09 -0.04 2.39 2.61 2bv8E1 GLN 57 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2bv8E1 GLN 57 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2bv8E1 SER 58 H -0.40 0.56 -0.22 -0.55 8.46 7.85 2bv8E1 SER 58 HA -0.11 -0.01 0.44 -0.75 4.49 4.05 2bv8E1 SER 58 HB2 -0.46 0.13 0.15 -0.04 3.95 3.73 2bv8E1 SER 58 HB3 -0.20 0.12 0.11 -0.04 3.93 3.91 2bv8E1 VAL 59 H -0.32 0.50 -0.24 -0.55 8.24 7.63 2bv8E1 VAL 59 HA 0.05 -0.00 0.43 -0.75 4.13 3.85 2bv8E1 VAL 59 HB -0.60 0.13 0.19 -0.04 2.12 1.80 2bv8E1 VAL 59 HG13 -0.26 -0.04 -0.05 -0.04 0.97 0.58 2bv8E1 VAL 59 HG23 -0.15 0.07 0.06 -0.04 0.95 0.88 2bv8E1 TYR 60 H -0.56 0.55 -0.07 -0.55 8.29 7.66 2bv8E1 TYR 60 HA -0.12 0.03 0.24 -0.75 4.56 3.94 2bv8E1 TYR 60 HB2 -0.09 0.07 0.03 -0.04 3.06 3.03 2bv8E1 TYR 60 HB3 -0.10 -0.04 -0.01 -0.04 2.98 2.79 2bv8E1 TYR 60 HD2 -0.17 -0.04 -0.09 -0.04 7.15 6.81 2bv8E1 TYR 60 HE2 -0.19 -0.06 -0.06 -0.04 6.85 6.49 2bv8E1 SER 61 H -0.02 0.49 -0.34 -0.55 8.46 8.04 2bv8E1 SER 61 HA 0.01 0.01 0.48 -0.75 4.49 4.24 2bv8E1 SER 61 HB2 -0.04 0.09 0.14 -0.04 3.95 4.10 2bv8E1 SER 61 HB3 -0.02 -0.08 0.01 -0.04 3.93 3.80 2bv8E1 LYS 62 H -0.06 0.52 -0.11 -0.55 8.42 8.22 2bv8E1 LYS 62 HA -0.17 0.02 0.44 -0.75 4.32 3.86 2bv8E1 LYS 62 HB2 -0.15 -0.00 0.12 -0.04 1.87 1.79 2bv8E1 LYS 62 HB3 -0.24 0.07 0.15 -0.04 1.79 1.73 2bv8E1 LYS 62 HG2 -1.44 -0.04 -0.16 -0.04 1.46 -0.21 2bv8E1 LYS 62 HG3 -0.39 -0.03 0.09 -0.04 1.46 1.09 2bv8E1 LYS 62 HD2 -0.12 0.00 0.01 -0.04 1.69 1.53 2bv8E1 LYS 62 HD3 -0.14 -0.01 -0.01 -0.04 1.68 1.47 2bv8E1 LYS 62 HE2 -0.32 -0.03 -0.02 -0.04 2.99 2.58 2bv8E1 LYS 62 HE3 -0.17 -0.00 0.01 -0.04 2.99 2.79 2bv8E1 PHE 63 H 0.07 0.60 -0.27 -0.55 8.34 8.19 2bv8E1 PHE 63 HA 0.27 0.11 0.81 -0.75 4.62 5.06 2bv8E1 PHE 63 HB2 -0.20 0.09 0.16 -0.04 3.15 3.16 2bv8E1 PHE 63 HB3 -0.01 -0.16 0.14 -0.04 3.06 2.99 2bv8E1 PHE 63 HD2 0.32 0.07 0.04 -0.04 7.28 7.67 2bv8E1 PHE 63 HE2 0.20 0.01 -0.04 -0.04 7.38 7.51 2bv8E1 PHE 63 HZ 0.17 -0.00 -0.15 -0.04 7.32 7.30 2bv8E1 PRO 64 HA 0.02 0.24 0.42 -0.51 4.44 4.60 2bv8E1 PRO 64 HB2 0.08 -0.06 -0.02 -0.04 2.28 2.24 2bv8E1 PRO 64 HB3 0.03 0.02 0.08 -0.04 2.02 2.10 2bv8E1 PRO 64 HG2 0.04 -0.03 0.04 -0.04 2.03 2.04 2bv8E1 PRO 64 HG3 0.02 0.29 0.05 -0.04 2.03 2.35 2bv8E1 PRO 64 HD2 0.21 -0.04 0.11 -0.04 3.68 3.91 2bv8E1 PRO 64 HD3 0.04 0.43 -0.59 -0.04 3.65 3.49 2bv8E1 TYR 65 H 0.46 0.13 -0.27 -0.55 8.29 8.06 2bv8E1 TYR 65 HA -0.08 0.09 0.36 -0.75 4.56 4.18 2bv8E1 TYR 65 HB2 -0.09 0.02 -0.02 -0.04 3.06 2.93 2bv8E1 TYR 65 HB3 0.01 0.03 0.05 -0.04 2.98 3.04 2bv8E1 TYR 65 HD2 0.07 -0.01 -0.10 -0.04 7.15 7.08 2bv8E1 TYR 65 HE2 0.67 0.04 0.01 -0.04 6.85 7.54 2bv8E1 THR 66 H -0.94 0.29 -0.15 -0.55 8.28 6.93 2bv8E1 THR 66 HA -0.42 0.05 0.38 -0.75 4.39 3.64 2bv8E1 THR 66 HB -0.60 -0.15 0.14 -0.04 4.32 3.66 2bv8E1 THR 66 HG23 -1.28 -0.00 0.10 -0.04 1.22 -0.01 2bv8E1 THR 67 H -0.21 0.34 -0.45 -0.55 8.28 7.41 2bv8E1 THR 67 HA -0.28 0.04 0.01 -0.75 4.39 3.41 2bv8E1 THR 67 HB -0.22 0.00 -0.04 -0.04 4.32 4.02 2bv8E1 THR 67 HG23 -0.72 0.02 -0.03 -0.04 1.22 0.45 2bv8E1 GLN 68 H -0.17 0.38 -0.24 -0.55 8.47 7.89 2bv8E1 GLN 68 HA -0.10 0.20 0.92 -0.75 4.36 4.62 2bv8E1 GLN 68 HB2 -0.06 -0.07 0.18 -0.04 2.15 2.16 2bv8E1 GLN 68 HB3 -0.07 0.01 -0.02 -0.04 2.02 1.90 2bv8E1 GLN 68 HG2 -0.06 0.18 0.20 -0.04 2.40 2.68 2bv8E1 GLN 68 HG3 -0.04 -0.06 -0.06 -0.04 2.39 2.18 2bv8E1 GLN 68 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2bv8E1 GLN 68 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.56 2bv8E1 MET 69 H -0.25 0.22 -0.26 -0.55 8.47 7.63 2bv8E1 MET 69 HA -0.14 0.16 0.89 -0.75 4.52 4.69 2bv8E1 MET 69 HB2 -1.34 -0.01 0.08 -0.04 2.15 0.84 2bv8E1 MET 69 HB3 -0.64 -0.03 -0.02 -0.04 2.03 1.30 2bv8E1 MET 69 HG2 -0.15 0.03 -0.06 -0.04 2.63 2.41 2bv8E1 MET 69 HG3 -0.21 0.09 -0.15 -0.04 2.56 2.24 2bv8E1 MET 69 HE3 0.08 0.00 -0.05 -0.04 2.10 2.09 2bv8E1 GLN 70 H -0.03 0.24 -0.09 -0.55 8.47 8.05 2bv8E1 GLN 70 HA 0.03 -0.04 0.33 -0.75 4.36 3.93 2bv8E1 GLN 70 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 2bv8E1 GLN 70 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 2bv8E1 GLN 70 HG2 0.01 -0.01 -0.00 -0.04 2.40 2.36 2bv8E1 GLN 70 HG3 0.03 0.01 -0.18 -0.04 2.39 2.20 2bv8E1 GLN 70 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2bv8E1 GLN 70 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 2bv8E1 GLY 71 H 0.16 0.32 0.45 -0.55 8.43 8.81 2bv8E1 GLY 71 HA2 0.10 0.13 0.59 -0.51 4.01 4.32 2bv8E1 GLY 71 HA3 0.22 0.05 0.28 -0.51 4.01 4.06 2bv8E1 PRO 72 HA 0.04 0.02 0.49 -0.51 4.44 4.48 2bv8E1 PRO 72 HB2 0.07 0.10 0.03 -0.04 2.28 2.45 2bv8E1 PRO 72 HB3 0.06 0.01 0.14 -0.04 2.02 2.18 2bv8E1 PRO 72 HG2 0.04 0.02 0.14 -0.04 2.03 2.19 2bv8E1 PRO 72 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 2bv8E1 PRO 72 HD2 0.08 0.14 0.25 -0.04 3.68 4.10 2bv8E1 PRO 72 HD3 0.06 0.13 0.19 -0.04 3.65 3.99 2bv8E1 ASN 73 H -0.05 0.12 -0.09 -0.55 8.53 7.97 2bv8E1 ASN 73 HA 0.01 0.13 0.55 -0.75 4.76 4.71 2bv8E1 ASN 73 HB2 0.04 0.06 0.19 -0.04 2.88 3.13 2bv8E1 ASN 73 HB3 0.02 0.13 0.12 -0.04 2.79 3.02 2bv8E1 ASN 73 HD21 -0.46 -0.09 0.00 -0.04 7.03 6.44 2bv8E1 ASN 73 HD22 -0.09 0.21 0.13 -0.04 7.74 7.95 2bv8E1 TYR 74 H 0.02 0.35 -0.50 -0.55 8.29 7.61 2bv8E1 TYR 74 HA -0.18 0.25 1.31 -0.75 4.56 5.19 2bv8E1 TYR 74 HB2 -0.03 0.06 0.26 -0.04 3.06 3.31 2bv8E1 TYR 74 HB3 -0.12 0.12 0.22 -0.04 2.98 3.16 2bv8E1 TYR 74 HD2 -0.11 -0.04 0.06 -0.04 7.15 7.02 2bv8E1 TYR 74 HE2 0.23 -0.04 -0.05 -0.04 6.85 6.95 2bv8E1 ALA 75 H -0.13 0.16 0.14 -0.55 8.40 8.02 2bv8E1 ALA 75 HA -0.13 -0.05 0.14 -0.75 4.34 3.55 2bv8E1 ALA 75 HB3 -0.34 -0.02 -0.24 -0.04 1.41 0.76 2bv8E1 ALA 76 H 0.00 -0.07 -1.00 -0.55 8.40 6.79 2bv8E1 ALA 76 HA -0.12 0.47 0.16 -0.75 4.34 4.09 2bv8E1 ALA 76 HB3 -0.02 -0.08 -0.37 -0.04 1.41 0.90 2bv8E1 ASP 77 H -0.02 0.23 -0.06 -0.55 8.40 8.01 2bv8E1 ASP 77 HA -0.04 0.23 0.67 -0.75 4.63 4.74 2bv8E1 ASP 77 HB2 -0.01 -0.11 0.17 -0.04 2.71 2.72 2bv8E1 ASP 77 HB3 -0.00 0.07 0.06 -0.04 2.70 2.78 2bv8E1 ALA 78 H -0.03 0.16 0.18 -0.55 8.40 8.16 2bv8E1 ALA 78 HA -0.05 0.18 0.47 -0.75 4.34 4.18 2bv8E1 ALA 78 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 2bv8E1 THR 79 H -0.02 0.07 -0.05 -0.55 8.28 7.74 2bv8E1 THR 79 HA -0.02 0.09 0.44 -0.75 4.39 4.15 2bv8E1 THR 79 HB -0.00 -0.01 0.10 -0.04 4.32 4.36 2bv8E1 THR 79 HG23 -0.00 0.03 -0.11 -0.04 1.22 1.10 2bv8E1 GLY 80 H -0.02 0.02 -0.21 -0.55 8.43 7.67 2bv8E1 GLY 80 HA2 -0.01 0.09 0.35 -0.51 4.01 3.93 2bv8E1 GLY 80 HA3 -0.02 0.45 0.24 -0.51 4.01 4.16 2bv8E1 LYS 81 H -0.06 0.57 -0.20 -0.55 8.42 8.17 2bv8E1 LYS 81 HA 0.03 0.00 0.53 -0.75 4.32 4.13 2bv8E1 LYS 81 HB2 -0.09 0.13 0.14 -0.04 1.87 2.00 2bv8E1 LYS 81 HB3 -0.05 -0.07 -0.03 -0.04 1.79 1.60 2bv8E1 LYS 81 HG2 -0.48 -0.13 0.07 -0.04 1.46 0.88 2bv8E1 LYS 81 HG3 -0.29 0.14 0.16 -0.04 1.46 1.42 2bv8E1 LYS 81 HD2 -0.54 0.08 0.06 -0.04 1.69 1.25 2bv8E1 LYS 81 HD3 -0.23 0.01 -0.02 -0.04 1.68 1.40 2bv8E1 LYS 81 HE2 -0.14 -0.05 -0.02 -0.04 2.99 2.74 2bv8E1 LYS 81 HE3 -0.35 -0.07 -0.01 -0.04 2.99 2.52 2bv8E1 ALA 82 H -0.03 0.61 -0.14 -0.55 8.40 8.31 2bv8E1 ALA 82 HA -0.02 -0.00 0.45 -0.75 4.34 4.01 2bv8E1 ALA 82 HB3 -0.02 0.01 0.13 -0.04 1.41 1.49 2bv8E1 LYS 83 H -0.02 0.74 -0.12 -0.55 8.42 8.47 2bv8E1 LYS 83 HA -0.05 -0.03 0.42 -0.75 4.32 3.91 2bv8E1 LYS 83 HB2 -0.01 0.18 0.15 -0.04 1.87 2.15 2bv8E1 LYS 83 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 2bv8E1 LYS 83 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.35 2bv8E1 LYS 83 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 2bv8E1 LYS 83 HD2 -0.02 0.06 -0.05 -0.04 1.69 1.63 2bv8E1 LYS 83 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 2bv8E1 LYS 83 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2bv8E1 LYS 83 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2bv8E1 CYS 84 H -0.00 0.50 -0.24 -0.55 8.50 8.21 2bv8E1 CYS 84 HA 0.04 0.00 0.45 -0.75 4.58 4.31 2bv8E1 CYS 84 HB2 -0.01 0.12 0.13 -0.04 2.97 3.16 2bv8E1 CYS 84 HB3 0.06 0.09 0.17 -0.04 2.97 3.25 2bv8E1 ALA 85 H -0.01 0.60 -0.06 -0.55 8.40 8.38 2bv8E1 ALA 85 HA -0.04 0.01 0.44 -0.75 4.34 4.00 2bv8E1 ALA 85 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 2bv8E1 ARG 86 H -0.08 0.57 -0.21 -0.55 8.46 8.19 2bv8E1 ARG 86 HA -0.22 -0.02 0.43 -0.75 4.34 3.78 2bv8E1 ARG 86 HB2 -0.14 0.01 0.09 -0.04 1.90 1.81 2bv8E1 ARG 86 HB3 -0.17 0.12 0.22 -0.04 1.80 1.92 2bv8E1 ARG 86 HG2 -1.10 -0.02 -0.29 -0.04 1.67 0.21 2bv8E1 ARG 86 HG3 -0.33 -0.05 -0.00 -0.04 1.67 1.25 2bv8E1 ARG 86 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.13 2bv8E1 ARG 86 HD3 -0.07 -0.02 -0.03 -0.04 3.22 3.06 2bv8E1 ASP 87 H -0.10 0.80 -0.05 -0.55 8.40 8.51 2bv8E1 ASP 87 HA -0.16 -0.00 0.43 -0.75 4.63 4.14 2bv8E1 ASP 87 HB2 0.28 0.13 0.17 -0.04 2.71 3.25 2bv8E1 ASP 87 HB3 0.39 -0.08 -0.01 -0.04 2.70 2.96 2bv8E1 ILE 88 H 0.06 0.62 -0.14 -0.55 8.25 8.24 2bv8E1 ILE 88 HA 0.22 -0.02 0.42 -0.75 4.18 4.04 2bv8E1 ILE 88 HB 0.00 0.12 0.21 -0.04 1.89 2.19 2bv8E1 ILE 88 HG12 0.03 -0.08 0.01 -0.04 1.49 1.41 2bv8E1 ILE 88 HG13 0.06 0.11 0.06 -0.04 1.21 1.41 2bv8E1 ILE 88 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 2bv8E1 ILE 88 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 2bv8E1 GLY 89 H -0.02 0.68 -0.13 -0.55 8.43 8.42 2bv8E1 GLY 89 HA2 0.04 -0.03 0.47 -0.51 4.01 3.98 2bv8E1 GLY 89 HA3 -0.01 0.09 0.31 -0.51 4.01 3.88 2bv8E1 TYR 90 H -0.00 0.50 -0.27 -0.55 8.29 7.96 2bv8E1 TYR 90 HA -0.03 -0.02 0.48 -0.75 4.56 4.23 2bv8E1 TYR 90 HB2 -0.01 0.20 0.18 -0.04 3.06 3.39 2bv8E1 TYR 90 HB3 -0.09 -0.06 -0.01 -0.04 2.98 2.78 2bv8E1 TYR 90 HD2 -0.03 -0.04 -0.02 -0.04 7.15 7.02 2bv8E1 TYR 90 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2bv8E1 TYR 91 H 0.38 0.54 -0.04 -0.55 8.29 8.62 2bv8E1 TYR 91 HA 0.07 -0.00 0.41 -0.75 4.56 4.28 2bv8E1 TYR 91 HB2 0.10 0.14 0.17 -0.04 3.06 3.43 2bv8E1 TYR 91 HB3 0.09 -0.05 -0.02 -0.04 2.98 2.96 2bv8E1 TYR 91 HD2 0.08 0.13 -0.01 -0.04 7.15 7.31 2bv8E1 TYR 91 HE2 -0.25 0.00 -0.07 -0.04 6.85 6.49 2bv8E1 LEU 92 H 0.17 0.54 -0.23 -0.55 8.37 8.30 2bv8E1 LEU 92 HA 0.09 0.01 0.32 -0.75 4.35 4.02 2bv8E1 LEU 92 HB2 0.09 0.03 0.05 -0.04 1.64 1.77 2bv8E1 LEU 92 HB3 0.06 0.10 0.16 -0.04 1.64 1.92 2bv8E1 LEU 92 HG 0.03 -0.02 -0.20 -0.04 1.64 1.40 2bv8E1 LEU 92 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2bv8E1 LEU 92 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2bv8E1 ARG 93 H 0.01 0.72 -0.05 -0.55 8.46 8.59 2bv8E1 ARG 93 HA -0.21 -0.01 0.43 -0.75 4.34 3.80 2bv8E1 ARG 93 HB2 -0.05 0.09 0.14 -0.04 1.90 2.03 2bv8E1 ARG 93 HB3 -0.12 0.08 0.15 -0.04 1.80 1.87 2bv8E1 ARG 93 HG2 -0.61 -0.02 -0.10 -0.04 1.67 0.89 2bv8E1 ARG 93 HG3 -0.37 -0.06 0.05 -0.04 1.67 1.25 2bv8E1 ARG 93 HD2 0.04 -0.03 -0.02 -0.04 3.22 3.18 2bv8E1 ARG 93 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2bv8E1 MET 94 H -0.09 0.80 -0.14 -0.55 8.47 8.48 2bv8E1 MET 94 HA -0.13 -0.02 0.40 -0.75 4.52 4.01 2bv8E1 MET 94 HB2 -0.01 0.13 0.09 -0.04 2.15 2.32 2bv8E1 MET 94 HB3 0.03 -0.17 -0.05 -0.04 2.03 1.80 2bv8E1 MET 94 HG2 -0.05 0.52 0.04 -0.04 2.63 3.09 2bv8E1 MET 94 HG3 -0.05 -0.06 -0.09 -0.04 2.56 2.32 2bv8E1 MET 94 HE3 0.40 -0.04 -0.16 -0.04 2.10 2.26 2bv8E1 VAL 95 H -0.01 0.64 -0.26 -0.55 8.24 8.07 2bv8E1 VAL 95 HA -0.02 -0.06 0.47 -0.75 4.13 3.77 2bv8E1 VAL 95 HB 0.04 0.25 0.19 -0.04 2.12 2.57 2bv8E1 VAL 95 HG13 0.09 -0.04 -0.10 -0.04 0.97 0.88 2bv8E1 VAL 95 HG23 0.14 0.10 -0.00 -0.04 0.95 1.16 2bv8E1 THR 96 H -0.10 0.49 -0.17 -0.55 8.28 7.94 2bv8E1 THR 96 HA -0.02 0.01 0.46 -0.75 4.39 4.09 2bv8E1 THR 96 HB 0.00 -0.06 0.11 -0.04 4.32 4.33 2bv8E1 THR 96 HG23 -0.02 0.07 0.03 -0.04 1.22 1.25 2bv8E1 TYR 97 H -0.16 0.58 -0.10 -0.55 8.29 8.06 2bv8E1 TYR 97 HA -0.02 0.01 0.44 -0.75 4.56 4.23 2bv8E1 TYR 97 HB2 -0.01 0.11 0.15 -0.04 3.06 3.27 2bv8E1 TYR 97 HB3 0.00 -0.09 0.01 -0.04 2.98 2.86 2bv8E1 TYR 97 HD2 0.10 -0.05 -0.04 -0.04 7.15 7.12 2bv8E1 TYR 97 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 2bv8E1 CYS 98 H -0.09 0.61 -0.13 -0.55 8.50 8.35 2bv8E1 CYS 98 HA -0.23 0.05 0.55 -0.75 4.58 4.20 2bv8E1 CYS 98 HB2 -0.71 0.18 0.15 -0.04 2.97 2.54 2bv8E1 CYS 98 HB3 -1.61 -0.07 -0.08 -0.04 2.97 1.16 2bv8E1 LEU 99 H -0.21 0.52 -0.17 -0.55 8.37 7.97 2bv8E1 LEU 99 HA 0.01 -0.03 0.46 -0.75 4.35 4.04 2bv8E1 LEU 99 HB2 -0.01 0.17 0.23 -0.04 1.64 1.99 2bv8E1 LEU 99 HB3 0.03 0.07 0.06 -0.04 1.64 1.75 2bv8E1 LEU 99 HG -0.02 0.13 0.07 -0.04 1.64 1.78 2bv8E1 LEU 99 HD13 0.03 -0.04 -0.15 -0.04 0.93 0.72 2bv8E1 LEU 99 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.95 2bv8E1 VAL 100 H -0.00 0.50 -0.19 -0.55 8.24 7.99 2bv8E1 VAL 100 HA 0.02 -0.01 0.32 -0.75 4.13 3.71 2bv8E1 VAL 100 HB 0.06 0.14 0.24 -0.04 2.12 2.53 2bv8E1 VAL 100 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.79 2bv8E1 VAL 100 HG23 0.07 0.01 0.03 -0.04 0.95 1.01 2bv8E1 VAL 101 H -0.03 0.46 -0.03 -0.55 8.24 8.09 2bv8E1 VAL 101 HA -0.01 0.13 0.70 -0.75 4.13 4.19 2bv8E1 VAL 101 HB -0.04 -0.12 0.12 -0.04 2.12 2.03 2bv8E1 VAL 101 HG13 -0.04 0.03 0.01 -0.04 0.97 0.92 2bv8E1 VAL 101 HG23 -0.07 -0.00 0.04 -0.04 0.95 0.87 2bv8E1 GLY 102 H -0.03 0.43 -0.22 -0.55 8.43 8.07 2bv8E1 GLY 102 HA2 0.06 0.03 0.35 -0.51 4.01 3.95 2bv8E1 GLY 102 HA3 0.01 0.06 0.72 -0.51 4.01 4.29 2bv8E1 ALA 103 H -0.07 0.40 0.14 -0.55 8.40 8.33 2bv8E1 ALA 103 HA 0.08 0.12 0.51 -0.75 4.34 4.29 2bv8E1 ALA 103 HB3 -0.03 0.03 -0.06 -0.04 1.41 1.31 2bv8E1 THR 104 H -0.06 0.18 0.12 -0.55 8.28 7.97 2bv8E1 THR 104 HA -0.14 0.14 0.50 -0.75 4.39 4.13 2bv8E1 THR 104 HB -0.31 -0.02 0.10 -0.04 4.32 4.06 2bv8E1 THR 104 HG23 -0.71 0.02 0.01 -0.04 1.22 0.50 2bv8E1 GLY 105 H -0.08 0.13 -0.33 -0.55 8.43 7.61 2bv8E1 GLY 105 HA2 -0.08 -0.05 0.38 -0.51 4.01 3.76 2bv8E1 GLY 105 HA3 -0.10 0.35 0.38 -0.51 4.01 4.13 2bv8E1 PRO 106 HA -0.51 0.07 0.40 -0.51 4.44 3.89 2bv8E1 PRO 106 HB2 0.09 0.07 -0.00 -0.04 2.28 2.40 2bv8E1 PRO 106 HB3 0.08 0.05 0.03 -0.04 2.02 2.15 2bv8E1 PRO 106 HG2 -0.03 0.14 -0.34 -0.04 2.03 1.76 2bv8E1 PRO 106 HG3 -0.09 0.04 -0.04 -0.04 2.03 1.90 2bv8E1 PRO 106 HD2 -0.11 0.14 -0.22 -0.04 3.68 3.45 2bv8E1 PRO 106 HD3 -0.11 0.15 -0.01 -0.04 3.65 3.64 2bv8E1 MET 107 H -0.03 0.24 -0.12 -0.55 8.47 8.01 2bv8E1 MET 107 HA 0.03 0.06 0.41 -0.75 4.52 4.28 2bv8E1 MET 107 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 2bv8E1 MET 107 HB3 0.14 0.07 0.10 -0.04 2.03 2.30 2bv8E1 MET 107 HG2 0.08 -0.07 -0.11 -0.04 2.63 2.49 2bv8E1 MET 107 HG3 0.02 0.01 0.00 -0.04 2.56 2.55 2bv8E1 MET 107 HE3 0.15 -0.01 -0.10 -0.04 2.10 2.10 2bv8E1 ASP 108 H 0.02 0.61 -0.08 -0.55 8.40 8.40 2bv8E1 ASP 108 HA 0.06 -0.02 0.40 -0.75 4.63 4.31 2bv8E1 ASP 108 HB2 -0.02 0.08 0.11 -0.04 2.71 2.84 2bv8E1 ASP 108 HB3 0.02 -0.02 0.00 -0.04 2.70 2.66 2bv8E1 GLU 109 H -0.16 0.65 -0.12 -0.55 8.60 8.42 2bv8E1 GLU 109 HA -0.07 0.04 0.40 -0.75 4.29 3.90 2bv8E1 GLU 109 HB2 -0.23 -0.06 0.11 -0.04 2.09 1.87 2bv8E1 GLU 109 HB3 -0.64 0.03 0.16 -0.04 1.99 1.50 2bv8E1 GLU 109 HG2 -0.10 0.04 -0.22 -0.04 2.34 2.01 2bv8E1 GLU 109 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.22 2bv8E1 TYR 110 H -0.16 0.63 0.09 -0.55 8.29 8.31 2bv8E1 TYR 110 HA -0.05 0.14 0.55 -0.75 4.56 4.45 2bv8E1 TYR 110 HB2 -0.02 0.04 0.05 -0.04 3.06 3.08 2bv8E1 TYR 110 HB3 -0.07 -0.03 0.06 -0.04 2.98 2.90 2bv8E1 TYR 110 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 2bv8E1 TYR 110 HE2 -0.11 -0.02 -0.02 -0.04 6.85 6.66 2bv8E1 LEU 111 H 0.01 0.25 -0.13 -0.55 8.37 7.96 2bv8E1 LEU 111 HA -0.08 0.22 0.93 -0.75 4.35 4.66 2bv8E1 LEU 111 HB2 -0.13 -0.04 -0.12 -0.04 1.64 1.31 2bv8E1 LEU 111 HB3 -0.11 0.02 0.10 -0.04 1.64 1.61 2bv8E1 LEU 111 HG -0.31 0.02 -0.00 -0.04 1.64 1.31 2bv8E1 LEU 111 HD13 -0.94 -0.01 -0.12 -0.04 0.93 -0.19 2bv8E1 LEU 111 HD23 -0.28 -0.01 -0.31 -0.04 0.89 0.25 2bv8E1 ILE 112 H -0.01 0.53 0.21 -0.55 8.25 8.42 2bv8E1 ILE 112 HA -0.03 0.05 0.46 -0.75 4.18 3.90 2bv8E1 ILE 112 HB 0.02 0.01 0.17 -0.04 1.89 2.04 2bv8E1 ILE 112 HG12 -0.03 0.02 -0.03 -0.04 1.49 1.41 2bv8E1 ILE 112 HG13 -0.00 -0.01 -0.08 -0.04 1.21 1.08 2bv8E1 ILE 112 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.83 2bv8E1 ILE 112 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 2bv8E1 ALA 113 H -0.01 0.57 0.02 -0.55 8.40 8.44 2bv8E1 ALA 113 HA -0.00 -0.08 0.50 -0.75 4.34 4.00 2bv8E1 ALA 113 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 2bv8E1 GLY 114 H -0.00 0.08 0.25 -0.55 8.43 8.21 2bv8E1 GLY 114 HA2 0.01 -0.07 0.37 -0.51 4.01 3.80 2bv8E1 GLY 114 HA3 0.01 0.19 0.52 -0.51 4.01 4.22 2bv8E1 LEU 115 H -0.01 0.62 -0.34 -0.55 8.37 8.10 2bv8E1 LEU 115 HA -0.01 0.07 0.39 -0.75 4.35 4.05 2bv8E1 LEU 115 HB2 -0.03 0.33 0.16 -0.04 1.64 2.06 2bv8E1 LEU 115 HB3 -0.02 0.02 0.21 -0.04 1.64 1.81 2bv8E1 LEU 115 HG -0.01 -0.07 -0.26 -0.04 1.64 1.26 2bv8E1 LEU 115 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 2bv8E1 LEU 115 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2bv8E1 SER 116 H -0.01 0.15 -0.02 -0.55 8.46 8.03 2bv8E1 SER 116 HA -0.00 0.11 0.46 -0.75 4.49 4.30 2bv8E1 SER 116 HB2 -0.01 -0.06 0.09 -0.04 3.95 3.93 2bv8E1 SER 116 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.89 2bv8E1 GLU 117 H 0.01 0.05 -0.31 -0.55 8.60 7.80 2bv8E1 GLU 117 HA 0.00 0.05 0.45 -0.75 4.29 4.04 2bv8E1 GLU 117 HB2 0.02 0.16 0.13 -0.04 2.09 2.36 2bv8E1 GLU 117 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 2bv8E1 GLU 117 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2bv8E1 GLU 117 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2bv8E1 ILE 118 H 0.05 0.55 -0.09 -0.55 8.25 8.20 2bv8E1 ILE 118 HA 0.21 0.03 0.52 -0.75 4.18 4.18 2bv8E1 ILE 118 HB 0.06 0.14 0.17 -0.04 1.89 2.22 2bv8E1 ILE 118 HG12 0.07 0.02 0.00 -0.04 1.49 1.54 2bv8E1 ILE 118 HG13 0.28 -0.05 0.04 -0.04 1.21 1.43 2bv8E1 ILE 118 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 2bv8E1 ILE 118 HD13 0.08 0.00 -0.04 -0.04 0.88 0.88 2bv8E1 ASN 119 H 0.04 0.61 -0.02 -0.55 8.53 8.62 2bv8E1 ASN 119 HA 0.09 -0.04 0.32 -0.75 4.76 4.38 2bv8E1 ASN 119 HB2 0.00 0.04 0.14 -0.04 2.88 3.01 2bv8E1 ASN 119 HB3 -0.02 0.21 0.07 -0.04 2.79 3.01 2bv8E1 ASN 119 HD21 -0.03 -0.04 -0.06 -0.04 7.03 6.86 2bv8E1 ASN 119 HD22 -0.00 0.00 -0.04 -0.04 7.74 7.66 2bv8E1 ARG 120 H 0.01 0.52 -0.20 -0.55 8.46 8.24 2bv8E1 ARG 120 HA -0.02 0.03 0.51 -0.75 4.34 4.10 2bv8E1 ARG 120 HB2 -0.02 -0.03 0.12 -0.04 1.90 1.94 2bv8E1 ARG 120 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 2bv8E1 ARG 120 HG2 -0.04 0.01 -0.20 -0.04 1.67 1.40 2bv8E1 ARG 120 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 2bv8E1 ARG 120 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2bv8E1 ARG 120 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.14 2bv8E1 SER 121 H -0.00 0.63 -0.05 -0.55 8.46 8.49 2bv8E1 SER 121 HA -0.14 0.01 0.39 -0.75 4.49 4.00 2bv8E1 SER 121 HB2 -0.15 0.06 0.21 -0.04 3.95 4.03 2bv8E1 SER 121 HB3 -0.50 -0.07 0.04 -0.04 3.93 3.37 2bv8E1 PHE 122 H 0.17 0.64 -0.11 -0.55 8.34 8.50 2bv8E1 PHE 122 HA 0.01 0.15 0.74 -0.75 4.62 4.76 2bv8E1 PHE 122 HB2 0.04 0.09 0.07 -0.04 3.15 3.30 2bv8E1 PHE 122 HB3 0.04 -0.06 0.10 -0.04 3.06 3.11 2bv8E1 PHE 122 HD2 0.02 0.08 0.04 -0.04 7.28 7.38 2bv8E1 PHE 122 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2bv8E1 PHE 122 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2bv8E1 GLU 123 H 0.03 0.31 -0.54 -0.55 8.60 7.85 2bv8E1 GLU 123 HA -0.03 0.08 0.32 -0.75 4.29 3.90 2bv8E1 GLU 123 HB2 0.01 0.07 0.00 -0.04 2.09 2.14 2bv8E1 GLU 123 HB3 -0.01 -0.10 0.19 -0.04 1.99 2.02 2bv8E1 GLU 123 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 2bv8E1 GLU 123 HG3 -0.02 0.08 -0.19 -0.04 2.34 2.18 2bv8E1 LEU 124 H 0.03 0.43 0.03 -0.55 8.37 8.31 2bv8E1 LEU 124 HA -0.07 0.12 0.74 -0.75 4.35 4.39 2bv8E1 LEU 124 HB2 0.14 -0.07 0.04 -0.04 1.64 1.70 2bv8E1 LEU 124 HB3 0.38 -0.03 -0.00 -0.04 1.64 1.95 2bv8E1 LEU 124 HG 0.21 -0.03 -0.21 -0.04 1.64 1.58 2bv8E1 LEU 124 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.95 2bv8E1 LEU 124 HD23 0.28 0.03 -0.12 -0.04 0.89 1.04 2bv8E1 SER 125 H -2.40 0.15 0.16 -0.55 8.46 5.82 2bv8E1 SER 125 HA -0.52 0.26 0.75 -0.75 4.49 4.24 2bv8E1 SER 125 HB2 -0.98 0.12 0.09 -0.04 3.95 3.15 2bv8E1 SER 125 HB3 -3.15 -0.02 0.19 -0.04 3.93 0.91 2bv8E1 PRO 126 HA 0.13 0.07 0.44 -0.51 4.44 4.56 2bv8E1 PRO 126 HB2 -0.03 0.03 0.10 -0.04 2.28 2.34 2bv8E1 PRO 126 HB3 0.01 0.12 0.19 -0.04 2.02 2.30 2bv8E1 PRO 126 HG2 -0.05 0.07 0.12 -0.04 2.03 2.13 2bv8E1 PRO 126 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2bv8E1 PRO 126 HD2 -0.17 0.04 0.25 -0.04 3.68 3.76 2bv8E1 PRO 126 HD3 -0.17 0.40 0.32 -0.04 3.65 4.16 2bv8E1 SER 127 H -0.21 0.14 -0.25 -0.55 8.46 7.59 2bv8E1 SER 127 HA 0.05 0.07 0.33 -0.75 4.49 4.19 2bv8E1 SER 127 HB2 -0.20 -0.01 0.00 -0.04 3.95 3.70 2bv8E1 SER 127 HB3 0.26 0.04 -0.01 -0.04 3.93 4.18 2bv8E1 TRP 128 H -0.42 0.32 -0.34 -0.55 7.97 6.98 2bv8E1 TRP 128 HA -0.47 0.07 0.43 -0.75 4.62 3.90 2bv8E1 TRP 128 HB2 -0.63 0.11 0.11 -0.04 3.23 2.78 2bv8E1 TRP 128 HB3 -0.52 -0.01 0.03 -0.04 3.23 2.69 2bv8E1 TRP 128 HD1 -2.22 0.00 -0.05 -0.04 7.22 4.91 2bv8E1 TRP 128 HE1 -0.29 -0.00 0.04 -0.04 10.20 9.91 2bv8E1 TRP 128 HE3 -0.26 0.05 0.07 -0.04 7.59 7.40 2bv8E1 TRP 128 HZ2 0.12 -0.01 0.08 -0.04 7.44 7.59 2bv8E1 TRP 128 HZ3 -0.07 0.12 0.15 -0.04 7.13 7.28 2bv8E1 TRP 128 HH2 -0.19 0.21 0.18 -0.04 7.19 7.35 2bv8E1 TYR 129 H 0.05 0.34 -0.15 -0.55 8.29 7.98 2bv8E1 TYR 129 HA -0.07 0.03 0.46 -0.75 4.56 4.23 2bv8E1 TYR 129 HB2 -0.09 0.16 0.10 -0.04 3.06 3.18 2bv8E1 TYR 129 HB3 -0.49 -0.03 -0.02 -0.04 2.98 2.39 2bv8E1 TYR 129 HD2 -0.10 0.03 -0.03 -0.04 7.15 7.01 2bv8E1 TYR 129 HE2 0.14 -0.02 -0.11 -0.04 6.85 6.82 2bv8E1 ILE 130 H 0.09 0.46 -0.13 -0.55 8.25 8.13 2bv8E1 ILE 130 HA 0.04 0.02 0.41 -0.75 4.18 3.90 2bv8E1 ILE 130 HB 0.09 0.07 0.08 -0.04 1.89 2.09 2bv8E1 ILE 130 HG12 0.05 -0.02 0.02 -0.04 1.49 1.49 2bv8E1 ILE 130 HG13 0.06 0.07 -0.02 -0.04 1.21 1.29 2bv8E1 ILE 130 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.81 2bv8E1 ILE 130 HD13 0.04 -0.01 -0.23 -0.04 0.88 0.64 2bv8E1 GLU 131 H 0.14 0.45 -0.35 -0.55 8.60 8.30 2bv8E1 GLU 131 HA 0.11 0.00 0.40 -0.75 4.29 4.05 2bv8E1 GLU 131 HB2 0.32 0.01 0.10 -0.04 2.09 2.48 2bv8E1 GLU 131 HB3 0.25 0.22 0.18 -0.04 1.99 2.59 2bv8E1 GLU 131 HG2 0.14 0.04 -0.12 -0.04 2.34 2.36 2bv8E1 GLU 131 HG3 0.06 -0.02 -0.40 -0.04 2.34 1.94 2bv8E1 ALA 132 H 0.02 0.42 -0.10 -0.55 8.40 8.19 2bv8E1 ALA 132 HA 0.00 0.06 0.44 -0.75 4.34 4.09 2bv8E1 ALA 132 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 2bv8E1 LEU 133 H 0.02 0.55 -0.29 -0.55 8.37 8.11 2bv8E1 LEU 133 HA 0.07 -0.01 0.38 -0.75 4.35 4.03 2bv8E1 LEU 133 HB2 0.03 0.11 0.15 -0.04 1.64 1.89 2bv8E1 LEU 133 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.61 2bv8E1 LEU 133 HG -0.13 0.09 0.01 -0.04 1.64 1.57 2bv8E1 LEU 133 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 2bv8E1 LEU 133 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 2bv8E1 GLU 134 H 0.07 0.64 -0.06 -0.55 8.60 8.71 2bv8E1 GLU 134 HA 0.04 -0.01 0.46 -0.75 4.29 4.02 2bv8E1 GLU 134 HB2 0.07 0.11 0.10 -0.04 2.09 2.33 2bv8E1 GLU 134 HB3 0.03 -0.06 0.01 -0.04 1.99 1.94 2bv8E1 GLU 134 HG2 0.06 0.27 0.09 -0.04 2.34 2.72 2bv8E1 GLU 134 HG3 0.06 -0.05 -0.05 -0.04 2.34 2.27 2bv8E1 TYR 135 H 0.16 0.58 -0.21 -0.55 8.29 8.26 2bv8E1 TYR 135 HA -0.02 0.00 0.36 -0.75 4.56 4.15 2bv8E1 TYR 135 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 2bv8E1 TYR 135 HB3 -0.02 0.16 0.18 -0.04 2.98 3.27 2bv8E1 TYR 135 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.97 2bv8E1 TYR 135 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2bv8E1 ILE 136 H 0.16 0.52 -0.17 -0.55 8.25 8.21 2bv8E1 ILE 136 HA 0.01 -0.00 0.33 -0.75 4.18 3.77 2bv8E1 ILE 136 HB 0.11 0.09 0.13 -0.04 1.89 2.19 2bv8E1 ILE 136 HG12 0.17 -0.06 -0.04 -0.04 1.49 1.52 2bv8E1 ILE 136 HG13 0.22 0.17 0.07 -0.04 1.21 1.63 2bv8E1 ILE 136 HG23 0.15 -0.03 -0.13 -0.04 0.93 0.88 2bv8E1 ILE 136 HD13 0.11 -0.03 -0.11 -0.04 0.88 0.81 2bv8E1 LYS 137 H 0.03 0.61 -0.13 -0.55 8.42 8.38 2bv8E1 LYS 137 HA 0.09 -0.06 0.36 -0.75 4.32 3.95 2bv8E1 LYS 137 HB2 -0.01 0.17 0.17 -0.04 1.87 2.16 2bv8E1 LYS 137 HB3 -0.01 -0.07 -0.03 -0.04 1.79 1.65 2bv8E1 LYS 137 HG2 0.11 -0.10 0.04 -0.04 1.46 1.47 2bv8E1 LYS 137 HG3 0.09 0.10 0.05 -0.04 1.46 1.66 2bv8E1 LYS 137 HD2 0.07 -0.05 -0.15 -0.04 1.69 1.51 2bv8E1 LYS 137 HD3 0.04 0.02 -0.07 -0.04 1.68 1.64 2bv8E1 LYS 137 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2bv8E1 LYS 137 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2bv8E1 ASP 138 H -0.17 0.57 -0.27 -0.55 8.40 7.99 2bv8E1 ASP 138 HA -0.20 -0.00 0.53 -0.75 4.63 4.21 2bv8E1 ASP 138 HB2 -0.25 0.14 0.12 -0.04 2.71 2.68 2bv8E1 ASP 138 HB3 -0.18 -0.08 0.08 -0.04 2.70 2.48 2bv8E1 SER 139 H -0.35 0.45 -0.34 -0.55 8.46 7.68 2bv8E1 SER 139 HA -0.24 0.23 1.21 -0.75 4.49 4.93 2bv8E1 SER 139 HB2 -0.37 -0.01 -0.04 -0.04 3.95 3.49 2bv8E1 SER 139 HB3 -0.25 -0.08 0.07 -0.04 3.93 3.62 2bv8E1 HIS 140 H -0.42 0.38 0.05 -0.55 8.41 7.88 2bv8E1 HIS 140 HA -0.01 0.10 0.37 -0.75 4.63 4.33 2bv8E1 HIS 140 HB2 0.01 -0.06 0.03 -0.04 3.26 3.19 2bv8E1 HIS 140 HB3 0.00 0.04 0.07 -0.04 3.20 3.27 2bv8E1 HIS 140 HD2 0.01 0.00 -0.11 -0.04 6.97 6.82 2bv8E1 HIS 140 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2bv8E1 ALA 141 H -0.18 0.13 -0.36 -0.55 8.40 7.45 2bv8E1 ALA 141 HA -0.00 0.05 0.22 -0.75 4.34 3.85 2bv8E1 ALA 141 HB3 0.01 0.05 -0.04 -0.04 1.41 1.39 2bv8E1 LEU 142 H 0.78 -0.02 -0.32 -0.55 8.37 8.27 2bv8E1 LEU 142 HA 0.06 0.11 0.45 -0.75 4.35 4.22 2bv8E1 LEU 142 HB2 -0.09 -0.03 -0.06 -0.04 1.64 1.42 2bv8E1 LEU 142 HB3 -0.02 -0.11 -0.09 -0.04 1.64 1.38 2bv8E1 LEU 142 HG -0.01 0.12 -0.15 -0.04 1.64 1.56 2bv8E1 LEU 142 HD13 -0.39 0.02 -0.06 -0.04 0.93 0.47 2bv8E1 LEU 142 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 2bv8E1 SER 143 H 0.03 0.17 0.17 -0.55 8.46 8.28 2bv8E1 SER 143 HA 0.05 0.24 0.54 -0.75 4.49 4.56 2bv8E1 SER 143 HB2 0.02 -0.08 0.17 -0.04 3.95 4.02 2bv8E1 SER 143 HB3 0.03 0.19 -0.14 -0.04 3.93 3.97 2bv8E1 GLY 144 H 0.02 0.21 0.14 -0.55 8.43 8.25 2bv8E1 GLY 144 HA2 0.01 0.12 0.37 -0.51 4.01 4.00 2bv8E1 GLY 144 HA3 0.01 0.04 0.44 -0.51 4.01 4.00 2bv8E1 GLN 145 H 0.01 0.19 0.24 -0.55 8.47 8.37 2bv8E1 GLN 145 HA 0.00 0.10 0.55 -0.75 4.36 4.26 2bv8E1 GLN 145 HB2 0.01 0.02 0.16 -0.04 2.15 2.29 2bv8E1 GLN 145 HB3 0.01 0.04 0.12 -0.04 2.02 2.14 2bv8E1 GLN 145 HG2 0.01 -0.04 0.08 -0.04 2.40 2.40 2bv8E1 GLN 145 HG3 0.01 0.07 0.06 -0.04 2.39 2.49 2bv8E1 GLN 145 HE21 0.00 0.05 -0.04 -0.04 6.97 6.94 2bv8E1 GLN 145 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.59 2bv8E1 ALA 146 H 0.01 0.18 0.01 -0.55 8.40 8.05 2bv8E1 ALA 146 HA 0.00 0.18 0.49 -0.75 4.34 4.25 2bv8E1 ALA 146 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 2bv8E1 ALA 147 H 0.01 0.40 -0.49 -0.55 8.40 7.77 2bv8E1 ALA 147 HA -0.10 0.05 0.35 -0.75 4.34 3.89 2bv8E1 ALA 147 HB3 0.10 0.03 -0.37 -0.04 1.41 1.14 2bv8E1 ASN 148 H 0.01 0.32 -0.21 -0.55 8.53 8.10 2bv8E1 ASN 148 HA 0.01 0.03 0.36 -0.75 4.76 4.40 2bv8E1 ASN 148 HB2 0.00 0.02 0.08 -0.04 2.88 2.95 2bv8E1 ASN 148 HB3 -0.01 0.07 0.14 -0.04 2.79 2.96 2bv8E1 ASN 148 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 2bv8E1 ASN 148 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 2bv8E1 GLU 149 H -0.01 0.66 -0.15 -0.55 8.60 8.56 2bv8E1 GLU 149 HA -0.06 -0.01 0.39 -0.75 4.29 3.86 2bv8E1 GLU 149 HB2 0.02 0.13 0.12 -0.04 2.09 2.32 2bv8E1 GLU 149 HB3 0.10 -0.02 -0.02 -0.04 1.99 2.02 2bv8E1 GLU 149 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2bv8E1 GLU 149 HG3 0.04 -0.07 -0.10 -0.04 2.34 2.16 2bv8E1 ALA 150 H -0.03 0.47 -0.21 -0.55 8.40 8.09 2bv8E1 ALA 150 HA 0.10 0.04 0.39 -0.75 4.34 4.11 2bv8E1 ALA 150 HB3 -0.19 0.01 0.06 -0.04 1.41 1.26 2bv8E1 ASN 151 H 0.03 0.67 -0.03 -0.55 8.53 8.65 2bv8E1 ASN 151 HA 0.12 0.01 0.45 -0.75 4.76 4.59 2bv8E1 ASN 151 HB2 0.06 0.11 0.13 -0.04 2.88 3.13 2bv8E1 ASN 151 HB3 0.06 -0.05 -0.02 -0.04 2.79 2.74 2bv8E1 ASN 151 HD21 0.14 0.04 -0.04 -0.04 7.03 7.13 2bv8E1 ASN 151 HD22 0.08 -0.06 -0.10 -0.04 7.74 7.63 2bv8E1 THR 152 H -0.03 0.65 -0.22 -0.55 8.28 8.13 2bv8E1 THR 152 HA -0.03 0.00 0.39 -0.75 4.39 3.99 2bv8E1 THR 152 HB -0.32 0.11 0.12 -0.04 4.32 4.18 2bv8E1 THR 152 HG23 -0.23 -0.03 -0.09 -0.04 1.22 0.83 2bv8E1 TYR 153 H -0.02 0.53 -0.12 -0.55 8.29 8.13 2bv8E1 TYR 153 HA 0.09 0.00 0.50 -0.75 4.56 4.39 2bv8E1 TYR 153 HB2 0.04 0.15 0.14 -0.04 3.06 3.35 2bv8E1 TYR 153 HB3 0.07 -0.06 0.04 -0.04 2.98 2.98 2bv8E1 TYR 153 HD2 -0.06 0.04 -0.02 -0.04 7.15 7.07 2bv8E1 TYR 153 HE2 -0.11 -0.08 -0.20 -0.04 6.85 6.42 2bv8E1 LEU 154 H 0.16 0.61 -0.13 -0.55 8.37 8.47 2bv8E1 LEU 154 HA 0.18 0.02 0.50 -0.75 4.35 4.31 2bv8E1 LEU 154 HB2 0.12 0.07 0.14 -0.04 1.64 1.93 2bv8E1 LEU 154 HB3 0.12 -0.02 0.02 -0.04 1.64 1.71 2bv8E1 LEU 154 HG 0.14 0.16 0.04 -0.04 1.64 1.94 2bv8E1 LEU 154 HD13 0.17 -0.03 -0.18 -0.04 0.93 0.85 2bv8E1 LEU 154 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.94 2bv8E1 ASP 155 H 0.10 0.73 -0.10 -0.55 8.40 8.58 2bv8E1 ASP 155 HA 0.08 -0.01 0.49 -0.75 4.63 4.43 2bv8E1 ASP 155 HB2 0.06 0.15 0.16 -0.04 2.71 3.03 2bv8E1 ASP 155 HB3 0.06 -0.06 -0.01 -0.04 2.70 2.65 2bv8E1 TYR 156 H 0.23 0.41 -0.30 -0.55 8.29 8.07 2bv8E1 TYR 156 HA 0.05 0.01 0.43 -0.75 4.56 4.29 2bv8E1 TYR 156 HB2 0.05 0.05 0.12 -0.04 3.06 3.25 2bv8E1 TYR 156 HB3 0.16 0.18 0.17 -0.04 2.98 3.45 2bv8E1 TYR 156 HD2 0.08 0.04 -0.06 -0.04 7.15 7.17 2bv8E1 TYR 156 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 2bv8E1 ALA 157 H 0.24 0.47 -0.22 -0.55 8.40 8.34 2bv8E1 ALA 157 HA 0.05 0.01 0.49 -0.75 4.34 4.14 2bv8E1 ALA 157 HB3 0.27 0.03 0.08 -0.04 1.41 1.75 2bv8E1 ILE 158 H 0.08 0.46 -0.15 -0.55 8.25 8.09 2bv8E1 ILE 158 HA 0.04 0.00 0.35 -0.75 4.18 3.83 2bv8E1 ILE 158 HB 0.05 0.08 0.13 -0.04 1.89 2.11 2bv8E1 ILE 158 HG12 0.05 -0.06 0.05 -0.04 1.49 1.49 2bv8E1 ILE 158 HG13 0.07 0.15 0.04 -0.04 1.21 1.43 2bv8E1 ILE 158 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.74 2bv8E1 ILE 158 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 2bv8E1 ASN 159 H 0.00 0.56 -0.24 -0.55 8.53 8.30 2bv8E1 ASN 159 HA -0.01 -0.01 0.49 -0.75 4.76 4.47 2bv8E1 ASN 159 HB2 -0.05 0.15 0.17 -0.04 2.88 3.11 2bv8E1 ASN 159 HB3 -0.06 -0.03 -0.01 -0.04 2.79 2.65 2bv8E1 ASN 159 HD21 0.03 -0.09 -0.02 -0.04 7.03 6.91 2bv8E1 ASN 159 HD22 0.04 0.42 0.03 -0.04 7.74 8.18 2bv8E1 ALA 160 H -0.13 0.38 -0.25 -0.55 8.40 7.85 2bv8E1 ALA 160 HA -0.12 0.02 0.46 -0.75 4.34 3.96 2bv8E1 ALA 160 HB3 -0.14 0.00 0.09 -0.04 1.41 1.31 2bv8E1 LEU 161 H -0.00 0.30 -0.50 -0.55 8.37 7.62 2bv8E1 LEU 161 HA 0.01 0.07 0.66 -0.75 4.35 4.34 2bv8E1 LEU 161 HB2 0.04 0.13 0.08 -0.04 1.64 1.84 2bv8E1 LEU 161 HB3 0.04 -0.13 0.07 -0.04 1.64 1.57 2bv8E1 LEU 161 HG 0.09 0.03 -0.10 -0.04 1.64 1.62 2bv8E1 LEU 161 HD13 0.03 -0.03 -0.16 -0.04 0.93 0.74 2bv8E1 LEU 161 HD23 0.07 -0.02 0.01 -0.04 0.89 0.90 2bv8E1 SER 162 H -0.01 0.35 -0.41 -0.55 8.46 7.84 2bv8E1 SER 162 HA -0.00 0.18 0.74 -0.75 4.49 4.65 2bv8E1 SER 162 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 2bv8E1 SER 162 HB3 0.02 -0.02 -0.16 -0.04 3.93 3.72