============================================================================= 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 6.836 109.317 63.095 -99.200 -91.000 TYR 31 0.840 -8.708 113.215 53.048 -99.200 -91.000 TYR 60 0.840 -40.748 90.179 45.900 -99.200 -91.000 PHE 63 1.000 -34.419 84.976 40.233 -99.200 -91.000 TYR 65 0.840 -37.669 80.505 42.148 -99.200 -91.000 TYR 74 0.840 -38.681 79.613 48.023 -99.200 -91.000 TYR 90 0.840 -30.318 93.856 56.963 -99.200 -91.000 TYR 91 0.840 -26.859 91.934 49.419 -99.200 -91.000 TYR 97 0.840 -23.601 101.731 56.696 -99.200 -91.000 TYR 110 0.840 -20.502 96.721 59.498 -99.200 -91.000 PHE 122 1.000 -30.814 80.925 57.986 -99.200 -91.000 TRP 128 1.040 -33.782 84.113 44.687 -99.200 -91.000 TRP6 128 1.020 -34.257 83.114 46.798 -99.200 -91.000 TYR 129 0.840 -30.168 88.184 48.526 -99.200 -91.000 TYR 135 0.840 -35.268 98.462 40.332 -99.200 -91.000 HIS 140 0.900 -27.064 104.615 39.908 -99.200 -91.000 TYR 153 0.840 -17.384 101.145 46.911 -99.200 -91.000 TYR 156 0.840 -16.129 94.037 46.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bv8M1 MET 1 HA -0.07 -0.07 0.16 -0.75 4.52 3.78 2bv8M1 MET 1 HB2 -0.08 0.03 -0.03 -0.04 2.15 2.03 2bv8M1 MET 1 HB3 -0.07 -0.03 -0.11 -0.04 2.03 1.78 2bv8M1 MET 1 HG2 -0.12 -0.00 -0.23 -0.04 2.63 2.24 2bv8M1 MET 1 HG3 -0.20 0.04 -0.18 -0.04 2.56 2.17 2bv8M1 MET 1 HE3 -0.15 0.01 -0.06 -0.04 2.10 1.87 2bv8M1 LYS 2 H -0.07 0.09 0.05 -0.55 8.42 7.94 2bv8M1 LYS 2 HA -0.04 0.07 0.61 -0.75 4.32 4.21 2bv8M1 LYS 2 HB2 -0.03 0.06 0.05 -0.04 1.87 1.90 2bv8M1 LYS 2 HB3 -0.04 -0.08 0.15 -0.04 1.79 1.77 2bv8M1 LYS 2 HG2 -0.03 -0.05 -0.14 -0.04 1.46 1.20 2bv8M1 LYS 2 HG3 -0.03 0.02 -0.01 -0.04 1.46 1.40 2bv8M1 LYS 2 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.65 2bv8M1 LYS 2 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 2bv8M1 LYS 2 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2bv8M1 LYS 2 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2bv8M1 THR 3 H -0.04 0.17 0.29 -0.55 8.28 8.15 2bv8M1 THR 3 HA -0.04 0.20 0.58 -0.75 4.39 4.38 2bv8M1 THR 3 HB -0.03 0.35 0.19 -0.04 4.32 4.79 2bv8M1 THR 3 HG23 -0.05 0.05 -0.24 -0.04 1.22 0.94 2bv8M1 PRO 4 HA -0.04 0.07 0.48 -0.51 4.44 4.45 2bv8M1 PRO 4 HB2 -0.07 0.01 0.11 -0.04 2.28 2.28 2bv8M1 PRO 4 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2bv8M1 PRO 4 HG2 -0.02 0.11 0.19 -0.04 2.03 2.27 2bv8M1 PRO 4 HG3 -0.02 0.07 0.13 -0.04 2.03 2.17 2bv8M1 PRO 4 HD2 -0.03 0.26 0.28 -0.04 3.68 4.15 2bv8M1 PRO 4 HD3 -0.02 0.14 -0.01 -0.04 3.65 3.72 2bv8M1 ILE 5 H -0.05 0.21 -0.13 -0.55 8.25 7.73 2bv8M1 ILE 5 HA -0.06 0.12 0.61 -0.75 4.18 4.10 2bv8M1 ILE 5 HB -0.02 0.04 0.10 -0.04 1.89 1.96 2bv8M1 ILE 5 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.34 2bv8M1 ILE 5 HG13 -0.09 -0.04 0.06 -0.04 1.21 1.09 2bv8M1 ILE 5 HG23 -0.01 0.01 -0.05 -0.04 0.93 0.84 2bv8M1 ILE 5 HD13 -0.01 0.03 0.03 -0.04 0.88 0.90 2bv8M1 THR 6 H -0.03 0.11 -0.07 -0.55 8.28 7.74 2bv8M1 THR 6 HA -0.02 0.09 0.45 -0.75 4.39 4.15 2bv8M1 THR 6 HB -0.02 0.05 0.11 -0.04 4.32 4.42 2bv8M1 THR 6 HG23 -0.02 0.03 0.06 -0.04 1.22 1.25 2bv8M1 GLU 7 H -0.03 0.47 -0.21 -0.55 8.60 8.28 2bv8M1 GLU 7 HA -0.02 0.07 0.46 -0.75 4.29 4.04 2bv8M1 GLU 7 HB2 -0.03 0.10 0.09 -0.04 2.09 2.22 2bv8M1 GLU 7 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 2bv8M1 GLU 7 HG2 -0.02 -0.02 -0.06 -0.04 2.34 2.20 2bv8M1 GLU 7 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2bv8M1 ALA 8 H -0.03 0.41 -0.17 -0.55 8.40 8.06 2bv8M1 ALA 8 HA -0.02 0.02 0.51 -0.75 4.34 4.10 2bv8M1 ALA 8 HB3 -0.03 0.02 0.17 -0.04 1.41 1.53 2bv8M1 ILE 9 H -0.02 0.56 -0.12 -0.55 8.25 8.12 2bv8M1 ILE 9 HA -0.02 -0.02 0.37 -0.75 4.18 3.76 2bv8M1 ILE 9 HB -0.02 0.09 0.20 -0.04 1.89 2.12 2bv8M1 ILE 9 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.43 2bv8M1 ILE 9 HG13 -0.01 0.02 0.09 -0.04 1.21 1.26 2bv8M1 ILE 9 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2bv8M1 ILE 9 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2bv8M1 ALA 10 H -0.02 0.75 -0.03 -0.55 8.40 8.56 2bv8M1 ALA 10 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 2bv8M1 ALA 10 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2bv8M1 SER 11 H -0.02 0.52 -0.30 -0.55 8.46 8.11 2bv8M1 SER 11 HA -0.01 0.03 0.32 -0.75 4.49 4.07 2bv8M1 SER 11 HB2 -0.01 0.04 0.16 -0.04 3.95 4.09 2bv8M1 SER 11 HB3 -0.01 -0.06 -0.00 -0.04 3.93 3.82 2bv8M1 ALA 12 H -0.02 0.55 -0.05 -0.55 8.40 8.33 2bv8M1 ALA 12 HA -0.01 0.00 0.35 -0.75 4.34 3.92 2bv8M1 ALA 12 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2bv8M1 ASP 13 H -0.04 0.67 -0.06 -0.55 8.40 8.42 2bv8M1 ASP 13 HA -0.07 -0.01 0.45 -0.75 4.63 4.25 2bv8M1 ASP 13 HB2 -0.05 0.03 0.11 -0.04 2.71 2.77 2bv8M1 ASP 13 HB3 -0.03 0.08 0.12 -0.04 2.70 2.82 2bv8M1 SER 14 H -0.03 0.62 -0.19 -0.55 8.46 8.32 2bv8M1 SER 14 HA -0.02 -0.00 0.39 -0.75 4.49 4.10 2bv8M1 SER 14 HB2 -0.01 -0.09 0.12 -0.04 3.95 3.93 2bv8M1 SER 14 HB3 -0.02 0.06 0.13 -0.04 3.93 4.07 2bv8M1 GLN 15 H -0.03 0.36 -0.63 -0.55 8.47 7.63 2bv8M1 GLN 15 HA -0.01 0.19 1.01 -0.75 4.36 4.80 2bv8M1 GLN 15 HB2 -0.01 0.04 0.08 -0.04 2.15 2.22 2bv8M1 GLN 15 HB3 -0.01 -0.08 0.16 -0.04 2.02 2.06 2bv8M1 GLN 15 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.30 2bv8M1 GLN 15 HG3 -0.01 0.00 -0.30 -0.04 2.39 2.04 2bv8M1 GLN 15 HE21 -0.00 -0.13 -0.07 -0.04 6.97 6.73 2bv8M1 GLN 15 HE22 -0.01 0.11 -0.02 -0.04 7.69 7.74 2bv8M1 GLY 16 H -0.04 0.55 -0.19 -0.55 8.43 8.21 2bv8M1 GLY 16 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 2bv8M1 GLY 16 HA3 -0.04 -0.04 0.35 -0.51 4.01 3.77 2bv8M1 ARG 17 H -0.07 0.51 -0.11 -0.55 8.46 8.24 2bv8M1 ARG 17 HA -0.06 0.18 1.03 -0.75 4.34 4.74 2bv8M1 ARG 17 HB2 0.06 -0.09 0.09 -0.04 1.90 1.91 2bv8M1 ARG 17 HB3 0.01 0.13 -0.19 -0.04 1.80 1.71 2bv8M1 ARG 17 HG2 -0.01 0.11 -0.06 -0.04 1.67 1.66 2bv8M1 ARG 17 HG3 0.01 0.04 -0.33 -0.04 1.67 1.35 2bv8M1 ARG 17 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 2bv8M1 ARG 17 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 2bv8M1 PHE 18 H 0.23 0.10 0.13 -0.55 8.34 8.25 2bv8M1 PHE 18 HA -0.00 0.07 0.58 -0.75 4.62 4.51 2bv8M1 PHE 18 HB2 -0.00 -0.02 0.08 -0.04 3.15 3.17 2bv8M1 PHE 18 HB3 -0.00 0.06 0.08 -0.04 3.06 3.16 2bv8M1 PHE 18 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.28 2bv8M1 PHE 18 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 2bv8M1 PHE 18 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 2bv8M1 LEU 19 H 0.13 0.08 0.15 -0.55 8.37 8.18 2bv8M1 LEU 19 HA 0.04 0.05 0.38 -0.75 4.35 4.07 2bv8M1 LEU 19 HB2 0.07 -0.01 0.07 -0.04 1.64 1.73 2bv8M1 LEU 19 HB3 0.03 -0.04 0.06 -0.04 1.64 1.66 2bv8M1 LEU 19 HG 0.02 0.04 0.05 -0.04 1.64 1.70 2bv8M1 LEU 19 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 2bv8M1 LEU 19 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.70 2bv8M1 SER 20 H 0.03 0.05 0.20 -0.55 8.46 8.19 2bv8M1 SER 20 HA 0.04 0.33 0.86 -0.75 4.49 4.96 2bv8M1 SER 20 HB2 0.02 -0.09 0.20 -0.04 3.95 4.03 2bv8M1 SER 20 HB3 0.04 0.21 0.03 -0.04 3.93 4.16 2bv8M1 ASN 21 H 0.01 0.25 0.16 -0.55 8.53 8.40 2bv8M1 ASN 21 HA 0.01 0.08 0.29 -0.75 4.76 4.38 2bv8M1 ASN 21 HB2 0.00 0.07 0.16 -0.04 2.88 3.07 2bv8M1 ASN 21 HB3 0.00 0.03 0.07 -0.04 2.79 2.85 2bv8M1 ASN 21 HD21 0.00 0.04 -0.02 -0.04 7.03 7.01 2bv8M1 ASN 21 HD22 0.00 0.01 -0.08 -0.04 7.74 7.64 2bv8M1 GLY 22 H 0.01 0.13 -0.13 -0.55 8.43 7.89 2bv8M1 GLY 22 HA2 -0.00 0.10 0.45 -0.51 4.01 4.05 2bv8M1 GLY 22 HA3 -0.00 0.10 0.29 -0.51 4.01 3.89 2bv8M1 GLU 23 H 0.00 0.15 -0.21 -0.55 8.60 7.99 2bv8M1 GLU 23 HA -0.02 0.10 0.55 -0.75 4.29 4.17 2bv8M1 GLU 23 HB2 0.01 -0.00 0.21 -0.04 2.09 2.26 2bv8M1 GLU 23 HB3 -0.01 0.02 -0.01 -0.04 1.99 1.95 2bv8M1 GLU 23 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 2bv8M1 GLU 23 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2bv8M1 LEU 24 H 0.00 0.38 -0.10 -0.55 8.37 8.10 2bv8M1 LEU 24 HA -0.02 0.05 0.42 -0.75 4.35 4.04 2bv8M1 LEU 24 HB2 0.01 0.07 0.10 -0.04 1.64 1.78 2bv8M1 LEU 24 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 2bv8M1 LEU 24 HG 0.02 0.06 -0.16 -0.04 1.64 1.52 2bv8M1 LEU 24 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2bv8M1 LEU 24 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 2bv8M1 GLN 25 H -0.01 0.60 -0.11 -0.55 8.47 8.41 2bv8M1 GLN 25 HA -0.00 0.01 0.44 -0.75 4.36 4.05 2bv8M1 GLN 25 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 2bv8M1 GLN 25 HB3 -0.01 0.13 0.25 -0.04 2.02 2.35 2bv8M1 GLN 25 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 2bv8M1 GLN 25 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 2bv8M1 GLN 25 HE21 -0.00 -0.03 0.01 -0.04 6.97 6.91 2bv8M1 GLN 25 HE22 -0.01 0.06 0.03 -0.04 7.69 7.74 2bv8M1 SER 26 H -0.03 0.45 -0.20 -0.55 8.46 8.14 2bv8M1 SER 26 HA -0.03 0.03 0.42 -0.75 4.49 4.15 2bv8M1 SER 26 HB2 -0.04 0.10 0.18 -0.04 3.95 4.15 2bv8M1 SER 26 HB3 -0.04 -0.04 0.06 -0.04 3.93 3.87 2bv8M1 ILE 27 H -0.08 0.47 -0.15 -0.55 8.25 7.93 2bv8M1 ILE 27 HA -0.21 0.02 0.53 -0.75 4.18 3.76 2bv8M1 ILE 27 HB -0.14 0.09 0.20 -0.04 1.89 2.01 2bv8M1 ILE 27 HG12 -0.13 -0.08 -0.03 -0.04 1.49 1.20 2bv8M1 ILE 27 HG13 -0.09 0.12 0.10 -0.04 1.21 1.30 2bv8M1 ILE 27 HG23 -0.52 -0.01 -0.07 -0.04 0.93 0.28 2bv8M1 ILE 27 HD13 -0.05 -0.02 0.02 -0.04 0.88 0.79 2bv8M1 ASN 28 H -0.09 0.65 -0.10 -0.55 8.53 8.44 2bv8M1 ASN 28 HA -0.02 -0.00 0.49 -0.75 4.76 4.47 2bv8M1 ASN 28 HB2 0.03 0.08 0.14 -0.04 2.88 3.09 2bv8M1 ASN 28 HB3 0.02 0.07 0.08 -0.04 2.79 2.92 2bv8M1 ASN 28 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 2bv8M1 ASN 28 HD22 0.04 0.01 0.00 -0.04 7.74 7.76 2bv8M1 GLY 29 H -0.05 0.42 -0.40 -0.55 8.43 7.85 2bv8M1 GLY 29 HA2 -0.00 -0.01 0.46 -0.51 4.01 3.95 2bv8M1 GLY 29 HA3 -0.02 0.09 0.33 -0.51 4.01 3.90 2bv8M1 ARG 30 H -0.11 0.36 -0.22 -0.55 8.46 7.94 2bv8M1 ARG 30 HA -0.01 0.05 0.58 -0.75 4.34 4.21 2bv8M1 ARG 30 HB2 -0.07 -0.02 0.18 -0.04 1.90 1.94 2bv8M1 ARG 30 HB3 -0.22 0.15 0.29 -0.04 1.80 1.99 2bv8M1 ARG 30 HG2 -0.08 -0.07 0.05 -0.04 1.67 1.53 2bv8M1 ARG 30 HG3 -0.04 0.01 -0.24 -0.04 1.67 1.36 2bv8M1 ARG 30 HD2 0.02 -0.09 0.14 -0.04 3.22 3.25 2bv8M1 ARG 30 HD3 0.00 0.05 0.12 -0.04 3.22 3.36 2bv8M1 TYR 31 H -0.16 0.51 0.05 -0.55 8.29 8.14 2bv8M1 TYR 31 HA 0.01 0.02 0.39 -0.75 4.56 4.22 2bv8M1 TYR 31 HB2 0.00 0.09 0.18 -0.04 3.06 3.29 2bv8M1 TYR 31 HB3 0.00 -0.03 0.03 -0.04 2.98 2.94 2bv8M1 TYR 31 HD2 0.00 -0.01 0.01 -0.04 7.15 7.11 2bv8M1 TYR 31 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 2bv8M1 GLN 32 H 0.10 0.66 -0.23 -0.55 8.47 8.45 2bv8M1 GLN 32 HA 0.07 0.00 0.46 -0.75 4.36 4.13 2bv8M1 GLN 32 HB2 0.05 0.11 0.15 -0.04 2.15 2.42 2bv8M1 GLN 32 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 2bv8M1 GLN 32 HG2 0.03 -0.04 0.08 -0.04 2.40 2.44 2bv8M1 GLN 32 HG3 0.03 -0.02 0.03 -0.04 2.39 2.38 2bv8M1 GLN 32 HE21 0.02 -0.04 -0.02 -0.04 6.97 6.89 2bv8M1 GLN 32 HE22 0.02 -0.01 0.02 -0.04 7.69 7.67 2bv8M1 ARG 33 H 0.04 0.55 -0.08 -0.55 8.46 8.42 2bv8M1 ARG 33 HA 0.03 -0.04 0.48 -0.75 4.34 4.05 2bv8M1 ARG 33 HB2 0.02 0.05 0.20 -0.04 1.90 2.12 2bv8M1 ARG 33 HB3 0.03 0.15 0.21 -0.04 1.80 2.15 2bv8M1 ARG 33 HG2 0.02 0.02 0.04 -0.04 1.67 1.71 2bv8M1 ARG 33 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.57 2bv8M1 ARG 33 HD2 0.02 -0.10 0.14 -0.04 3.22 3.24 2bv8M1 ARG 33 HD3 0.01 0.03 0.08 -0.04 3.22 3.30 2bv8M1 ALA 34 H 0.07 0.49 -0.38 -0.55 8.40 8.04 2bv8M1 ALA 34 HA 0.06 -0.02 0.33 -0.75 4.34 3.95 2bv8M1 ALA 34 HB3 0.09 0.07 0.10 -0.04 1.41 1.64 2bv8M1 THR 35 H 0.04 0.39 -0.20 -0.55 8.28 7.95 2bv8M1 THR 35 HA 0.02 0.06 0.53 -0.75 4.39 4.24 2bv8M1 THR 35 HB 0.01 -0.04 0.08 -0.04 4.32 4.34 2bv8M1 THR 35 HG23 0.01 0.03 0.08 -0.04 1.22 1.31 2bv8M1 ALA 36 H 0.03 0.35 -0.09 -0.55 8.40 8.14 2bv8M1 ALA 36 HA 0.01 -0.01 0.41 -0.75 4.34 4.00 2bv8M1 ALA 36 HB3 0.02 0.02 -0.03 -0.04 1.41 1.37 2bv8M1 SER 37 H 0.04 0.40 -0.13 -0.55 8.46 8.22 2bv8M1 SER 37 HA 0.05 -0.02 0.41 -0.75 4.49 4.18 2bv8M1 SER 37 HB2 0.05 0.08 0.13 -0.04 3.95 4.17 2bv8M1 SER 37 HB3 0.06 0.09 0.04 -0.04 3.93 4.08 2bv8M1 LEU 38 H 0.03 0.86 0.03 -0.55 8.37 8.74 2bv8M1 LEU 38 HA 0.02 0.02 0.50 -0.75 4.35 4.13 2bv8M1 LEU 38 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2bv8M1 LEU 38 HB3 0.02 -0.06 0.06 -0.04 1.64 1.61 2bv8M1 LEU 38 HG 0.03 0.22 0.11 -0.04 1.64 1.96 2bv8M1 LEU 38 HD13 0.01 -0.02 0.00 -0.04 0.93 0.89 2bv8M1 LEU 38 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.87 2bv8M1 GLU 39 H 0.01 0.48 -0.28 -0.55 8.60 8.27 2bv8M1 GLU 39 HA 0.01 0.02 0.46 -0.75 4.29 4.02 2bv8M1 GLU 39 HB2 0.01 0.09 0.17 -0.04 2.09 2.32 2bv8M1 GLU 39 HB3 0.01 0.08 0.19 -0.04 1.99 2.23 2bv8M1 GLU 39 HG2 0.00 -0.02 -0.09 -0.04 2.34 2.18 2bv8M1 GLU 39 HG3 0.01 0.00 0.08 -0.04 2.34 2.38 2bv8M1 ALA 40 H 0.01 0.53 -0.10 -0.55 8.40 8.29 2bv8M1 ALA 40 HA -0.04 -0.02 0.49 -0.75 4.34 4.02 2bv8M1 ALA 40 HB3 -0.02 0.04 0.21 -0.04 1.41 1.60 2bv8M1 ALA 41 H 0.01 0.54 -0.09 -0.55 8.40 8.31 2bv8M1 ALA 41 HA 0.00 -0.00 0.43 -0.75 4.34 4.02 2bv8M1 ALA 41 HB3 0.02 0.01 0.13 -0.04 1.41 1.52 2bv8M1 ARG 42 H 0.01 0.68 -0.10 -0.55 8.46 8.50 2bv8M1 ARG 42 HA 0.02 0.01 0.41 -0.75 4.34 4.02 2bv8M1 ARG 42 HB2 0.01 0.08 0.18 -0.04 1.90 2.13 2bv8M1 ARG 42 HB3 0.01 -0.05 0.05 -0.04 1.80 1.76 2bv8M1 ARG 42 HG2 0.01 -0.05 0.05 -0.04 1.67 1.64 2bv8M1 ARG 42 HG3 0.01 0.15 0.08 -0.04 1.67 1.88 2bv8M1 ARG 42 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 2bv8M1 ARG 42 HD3 0.01 -0.03 0.00 -0.04 3.22 3.16 2bv8M1 SER 43 H 0.00 0.47 -0.23 -0.55 8.46 8.15 2bv8M1 SER 43 HA 0.02 0.02 0.44 -0.75 4.49 4.21 2bv8M1 SER 43 HB2 0.01 -0.00 0.11 -0.04 3.95 4.03 2bv8M1 SER 43 HB3 -0.01 0.05 0.18 -0.04 3.93 4.11 2bv8M1 LEU 44 H -0.00 0.71 0.07 -0.55 8.37 8.60 2bv8M1 LEU 44 HA 0.03 0.02 0.32 -0.75 4.35 3.97 2bv8M1 LEU 44 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 2bv8M1 LEU 44 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 2bv8M1 LEU 44 HG -0.03 0.15 0.10 -0.04 1.64 1.81 2bv8M1 LEU 44 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.79 2bv8M1 LEU 44 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 2bv8M1 THR 45 H 0.01 0.53 -0.33 -0.55 8.28 7.95 2bv8M1 THR 45 HA 0.01 -0.01 0.46 -0.75 4.39 4.10 2bv8M1 THR 45 HB 0.02 0.11 0.15 -0.04 4.32 4.57 2bv8M1 THR 45 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 2bv8M1 SER 46 H 0.02 0.62 0.01 -0.55 8.46 8.56 2bv8M1 SER 46 HA 0.02 -0.00 0.43 -0.75 4.49 4.18 2bv8M1 SER 46 HB2 0.02 -0.08 0.12 -0.04 3.95 3.97 2bv8M1 SER 46 HB3 0.02 -0.02 0.15 -0.04 3.93 4.04 2bv8M1 ASN 47 H 0.03 0.52 -0.42 -0.55 8.53 8.10 2bv8M1 ASN 47 HA 0.03 0.11 0.88 -0.75 4.76 5.03 2bv8M1 ASN 47 HB2 0.04 0.14 0.04 -0.04 2.88 3.06 2bv8M1 ASN 47 HB3 0.05 -0.12 0.15 -0.04 2.79 2.83 2bv8M1 ASN 47 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 2bv8M1 ASN 47 HD22 0.03 0.22 0.01 -0.04 7.74 7.96 2bv8M1 ALA 48 H 0.03 0.48 -0.33 -0.55 8.40 8.03 2bv8M1 ALA 48 HA 0.04 0.04 0.35 -0.75 4.34 4.02 2bv8M1 ALA 48 HB3 0.02 0.00 0.14 -0.04 1.41 1.54 2bv8M1 GLU 49 H 0.03 0.21 -0.10 -0.55 8.60 8.19 2bv8M1 GLU 49 HA 0.02 0.03 0.35 -0.75 4.29 3.93 2bv8M1 GLU 49 HB2 0.02 0.04 0.12 -0.04 2.09 2.23 2bv8M1 GLU 49 HB3 0.02 0.04 0.01 -0.04 1.99 2.02 2bv8M1 GLU 49 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2bv8M1 GLU 49 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 2bv8M1 ARG 50 H 0.04 0.19 -0.20 -0.55 8.46 7.94 2bv8M1 ARG 50 HA 0.04 0.03 0.48 -0.75 4.34 4.13 2bv8M1 ARG 50 HB2 0.06 0.00 0.06 -0.04 1.90 1.97 2bv8M1 ARG 50 HB3 0.04 -0.03 0.10 -0.04 1.80 1.86 2bv8M1 ARG 50 HG2 0.04 -0.03 0.13 -0.04 1.67 1.77 2bv8M1 ARG 50 HG3 0.06 0.09 0.04 -0.04 1.67 1.82 2bv8M1 ARG 50 HD2 0.03 -0.05 0.02 -0.04 3.22 3.18 2bv8M1 ARG 50 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 2bv8M1 LEU 51 H 0.07 0.64 -0.08 -0.55 8.37 8.45 2bv8M1 LEU 51 HA 0.23 0.04 0.33 -0.75 4.35 4.19 2bv8M1 LEU 51 HB2 0.08 0.11 0.11 -0.04 1.64 1.91 2bv8M1 LEU 51 HB3 0.12 -0.07 -0.04 -0.04 1.64 1.61 2bv8M1 LEU 51 HG 0.08 0.07 0.01 -0.04 1.64 1.75 2bv8M1 LEU 51 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 2bv8M1 LEU 51 HD23 0.07 -0.00 -0.17 -0.04 0.89 0.74 2bv8M1 ILE 52 H 0.05 0.72 -0.04 -0.55 8.25 8.43 2bv8M1 ILE 52 HA 0.03 0.03 0.39 -0.75 4.18 3.88 2bv8M1 ILE 52 HB 0.01 0.05 0.13 -0.04 1.89 2.04 2bv8M1 ILE 52 HG12 0.04 -0.05 -0.10 -0.04 1.49 1.34 2bv8M1 ILE 52 HG13 0.04 0.16 0.08 -0.04 1.21 1.45 2bv8M1 ILE 52 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 2bv8M1 ILE 52 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.80 2bv8M1 SER 53 H 0.00 0.56 -0.04 -0.55 8.46 8.44 2bv8M1 SER 53 HA -0.04 -0.01 0.43 -0.75 4.49 4.11 2bv8M1 SER 53 HB2 -0.00 -0.01 0.15 -0.04 3.95 4.05 2bv8M1 SER 53 HB3 0.00 0.14 0.22 -0.04 3.93 4.25 2bv8M1 GLY 54 H -0.01 0.63 -0.21 -0.55 8.43 8.29 2bv8M1 GLY 54 HA2 -0.21 -0.03 0.36 -0.51 4.01 3.62 2bv8M1 GLY 54 HA3 -0.06 0.13 0.29 -0.51 4.01 3.86 2bv8M1 ALA 55 H -0.18 0.52 -0.30 -0.55 8.40 7.90 2bv8M1 ALA 55 HA -0.66 -0.00 0.46 -0.75 4.34 3.38 2bv8M1 ALA 55 HB3 0.01 0.01 0.15 -0.04 1.41 1.54 2bv8M1 ALA 56 H -0.23 0.56 -0.11 -0.55 8.40 8.07 2bv8M1 ALA 56 HA -0.50 -0.01 0.33 -0.75 4.34 3.41 2bv8M1 ALA 56 HB3 -0.23 0.02 0.08 -0.04 1.41 1.23 2bv8M1 GLN 57 H -0.26 0.56 -0.13 -0.55 8.47 8.09 2bv8M1 GLN 57 HA 0.00 -0.01 0.43 -0.75 4.36 4.02 2bv8M1 GLN 57 HB2 -0.18 0.16 0.17 -0.04 2.15 2.26 2bv8M1 GLN 57 HB3 -0.10 -0.03 -0.03 -0.04 2.02 1.82 2bv8M1 GLN 57 HG2 0.01 0.02 0.05 -0.04 2.40 2.44 2bv8M1 GLN 57 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.33 2bv8M1 GLN 57 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 2bv8M1 GLN 57 HE22 0.05 0.00 -0.01 -0.04 7.69 7.69 2bv8M1 SER 58 H -0.41 0.52 -0.20 -0.55 8.46 7.82 2bv8M1 SER 58 HA -0.12 -0.02 0.33 -0.75 4.49 3.92 2bv8M1 SER 58 HB2 -0.46 0.11 0.15 -0.04 3.95 3.71 2bv8M1 SER 58 HB3 -0.22 0.14 0.09 -0.04 3.93 3.89 2bv8M1 VAL 59 H -0.30 0.52 -0.22 -0.55 8.24 7.69 2bv8M1 VAL 59 HA 0.04 0.00 0.58 -0.75 4.13 3.99 2bv8M1 VAL 59 HB -0.56 0.13 0.12 -0.04 2.12 1.77 2bv8M1 VAL 59 HG13 -0.23 -0.04 -0.06 -0.04 0.97 0.60 2bv8M1 VAL 59 HG23 -0.17 0.08 0.05 -0.04 0.95 0.87 2bv8M1 TYR 60 H -0.47 0.58 -0.03 -0.55 8.29 7.82 2bv8M1 TYR 60 HA -0.16 0.01 0.39 -0.75 4.56 4.04 2bv8M1 TYR 60 HB2 -0.11 0.07 0.12 -0.04 3.06 3.11 2bv8M1 TYR 60 HB3 -0.12 -0.05 0.03 -0.04 2.98 2.79 2bv8M1 TYR 60 HD2 -0.18 -0.05 -0.08 -0.04 7.15 6.80 2bv8M1 TYR 60 HE2 -0.17 -0.05 -0.07 -0.04 6.85 6.51 2bv8M1 SER 61 H -0.02 0.63 -0.16 -0.55 8.46 8.37 2bv8M1 SER 61 HA -0.01 0.02 0.37 -0.75 4.49 4.11 2bv8M1 SER 61 HB2 -0.05 0.08 0.04 -0.04 3.95 3.99 2bv8M1 SER 61 HB3 -0.03 -0.06 0.03 -0.04 3.93 3.83 2bv8M1 LYS 62 H -0.09 0.40 -0.26 -0.55 8.42 7.92 2bv8M1 LYS 62 HA -0.19 0.05 0.56 -0.75 4.32 3.98 2bv8M1 LYS 62 HB2 -0.17 0.09 0.14 -0.04 1.87 1.89 2bv8M1 LYS 62 HB3 -0.44 0.01 0.10 -0.04 1.79 1.42 2bv8M1 LYS 62 HG2 -0.60 -0.03 0.09 -0.04 1.46 0.88 2bv8M1 LYS 62 HG3 -0.22 -0.03 0.05 -0.04 1.46 1.22 2bv8M1 LYS 62 HD2 -0.10 0.00 0.00 -0.04 1.69 1.56 2bv8M1 LYS 62 HD3 -0.82 -0.02 -0.05 -0.04 1.68 0.75 2bv8M1 LYS 62 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 2bv8M1 LYS 62 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 2bv8M1 PHE 63 H 0.01 0.58 -0.28 -0.55 8.34 8.10 2bv8M1 PHE 63 HA 0.24 0.14 0.87 -0.75 4.62 5.11 2bv8M1 PHE 63 HB2 -0.34 0.06 0.23 -0.04 3.15 3.07 2bv8M1 PHE 63 HB3 -0.33 -0.14 0.16 -0.04 3.06 2.71 2bv8M1 PHE 63 HD2 0.33 0.08 0.05 -0.04 7.28 7.70 2bv8M1 PHE 63 HE2 0.19 0.01 -0.03 -0.04 7.38 7.50 2bv8M1 PHE 63 HZ 0.17 0.00 -0.15 -0.04 7.32 7.30 2bv8M1 PRO 64 HA -0.02 0.19 0.54 -0.51 4.44 4.64 2bv8M1 PRO 64 HB2 0.01 -0.05 0.06 -0.04 2.28 2.26 2bv8M1 PRO 64 HB3 0.00 0.13 0.11 -0.04 2.02 2.23 2bv8M1 PRO 64 HG2 0.10 -0.07 -0.01 -0.04 2.03 2.01 2bv8M1 PRO 64 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 2bv8M1 PRO 64 HD2 0.12 0.11 -0.01 -0.04 3.68 3.87 2bv8M1 PRO 64 HD3 0.00 0.39 -0.33 -0.04 3.65 3.67 2bv8M1 TYR 65 H 0.29 0.12 -0.52 -0.55 8.29 7.63 2bv8M1 TYR 65 HA -0.07 0.10 0.49 -0.75 4.56 4.32 2bv8M1 TYR 65 HB2 -0.07 0.00 0.08 -0.04 3.06 3.04 2bv8M1 TYR 65 HB3 0.02 0.04 0.06 -0.04 2.98 3.06 2bv8M1 TYR 65 HD2 0.03 -0.01 -0.09 -0.04 7.15 7.05 2bv8M1 TYR 65 HE2 0.72 0.05 0.02 -0.04 6.85 7.59 2bv8M1 THR 66 H -0.70 0.45 -0.12 -0.55 8.28 7.36 2bv8M1 THR 66 HA -0.70 0.16 0.55 -0.75 4.39 3.65 2bv8M1 THR 66 HB -0.48 -0.14 0.12 -0.04 4.32 3.78 2bv8M1 THR 66 HG23 -1.17 -0.00 0.07 -0.04 1.22 0.08 2bv8M1 THR 67 H -0.22 0.24 -0.36 -0.55 8.28 7.40 2bv8M1 THR 67 HA -0.26 0.12 0.28 -0.75 4.39 3.77 2bv8M1 THR 67 HB -0.14 0.11 -0.02 -0.04 4.32 4.22 2bv8M1 THR 67 HG23 -0.28 0.00 0.03 -0.04 1.22 0.93 2bv8M1 GLN 68 H -0.16 0.00 -0.59 -0.55 8.47 7.17 2bv8M1 GLN 68 HA -0.08 0.21 0.91 -0.75 4.36 4.65 2bv8M1 GLN 68 HB2 -0.04 -0.04 0.12 -0.04 2.15 2.14 2bv8M1 GLN 68 HB3 -0.04 -0.06 -0.01 -0.04 2.02 1.87 2bv8M1 GLN 68 HG2 -0.05 0.31 -0.02 -0.04 2.40 2.59 2bv8M1 GLN 68 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.21 2bv8M1 GLN 68 HE21 -0.06 0.01 -0.00 -0.04 6.97 6.87 2bv8M1 GLN 68 HE22 -0.05 -0.07 0.03 -0.04 7.69 7.55 2bv8M1 MET 69 H -0.16 0.71 0.23 -0.55 8.47 8.70 2bv8M1 MET 69 HA -0.07 -0.03 0.41 -0.75 4.52 4.07 2bv8M1 MET 69 HB2 -0.48 0.35 0.24 -0.04 2.15 2.22 2bv8M1 MET 69 HB3 -0.55 -0.05 0.05 -0.04 2.03 1.44 2bv8M1 MET 69 HG2 -0.02 -0.00 0.03 -0.04 2.63 2.60 2bv8M1 MET 69 HG3 -0.02 -0.05 0.08 -0.04 2.56 2.54 2bv8M1 MET 69 HE3 -0.05 -0.02 0.00 -0.04 2.10 1.99 2bv8M1 GLN 70 H -0.01 0.13 0.33 -0.55 8.47 8.37 2bv8M1 GLN 70 HA 0.07 0.06 0.74 -0.75 4.36 4.48 2bv8M1 GLN 70 HB2 0.03 -0.06 -0.04 -0.04 2.15 2.03 2bv8M1 GLN 70 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 2bv8M1 GLN 70 HG2 -0.00 0.11 0.23 -0.04 2.40 2.70 2bv8M1 GLN 70 HG3 0.02 -0.07 0.11 -0.04 2.39 2.40 2bv8M1 GLN 70 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 2bv8M1 GLN 70 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2bv8M1 GLY 71 H 0.15 0.37 0.28 -0.55 8.43 8.69 2bv8M1 GLY 71 HA2 0.09 0.08 0.38 -0.51 4.01 4.05 2bv8M1 GLY 71 HA3 0.17 0.08 0.33 -0.51 4.01 4.08 2bv8M1 PRO 72 HA 0.05 0.04 0.52 -0.51 4.44 4.53 2bv8M1 PRO 72 HB2 0.07 0.09 0.03 -0.04 2.28 2.42 2bv8M1 PRO 72 HB3 0.05 0.00 0.13 -0.04 2.02 2.17 2bv8M1 PRO 72 HG2 0.05 0.06 0.11 -0.04 2.03 2.21 2bv8M1 PRO 72 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 2bv8M1 PRO 72 HD2 0.08 0.14 0.24 -0.04 3.68 4.09 2bv8M1 PRO 72 HD3 0.06 0.12 0.17 -0.04 3.65 3.95 2bv8M1 ASN 73 H -0.01 0.10 -0.18 -0.55 8.53 7.89 2bv8M1 ASN 73 HA 0.00 0.18 0.79 -0.75 4.76 4.98 2bv8M1 ASN 73 HB2 0.01 0.12 0.20 -0.04 2.88 3.17 2bv8M1 ASN 73 HB3 0.03 -0.02 0.07 -0.04 2.79 2.82 2bv8M1 ASN 73 HD21 -0.40 -0.11 0.05 -0.04 7.03 6.54 2bv8M1 ASN 73 HD22 -0.11 0.17 0.20 -0.04 7.74 7.96 2bv8M1 TYR 74 H 0.06 0.29 -0.30 -0.55 8.29 7.79 2bv8M1 TYR 74 HA -0.13 0.20 0.97 -0.75 4.56 4.85 2bv8M1 TYR 74 HB2 -0.01 -0.05 0.10 -0.04 3.06 3.06 2bv8M1 TYR 74 HB3 -0.10 0.27 0.16 -0.04 2.98 3.27 2bv8M1 TYR 74 HD2 -0.10 -0.09 0.00 -0.04 7.15 6.91 2bv8M1 TYR 74 HE2 0.40 -0.07 -0.04 -0.04 6.85 7.11 2bv8M1 ALA 75 H -0.06 0.29 0.13 -0.55 8.40 8.21 2bv8M1 ALA 75 HA -0.10 -0.07 0.20 -0.75 4.34 3.62 2bv8M1 ALA 75 HB3 -0.28 -0.01 -0.09 -0.04 1.41 1.00 2bv8M1 ALA 76 H 0.02 -0.01 -1.19 -0.55 8.40 6.68 2bv8M1 ALA 76 HA -0.09 0.29 0.21 -0.75 4.34 4.00 2bv8M1 ALA 76 HB3 0.01 0.03 -0.16 -0.04 1.41 1.25 2bv8M1 ASP 77 H -0.02 0.20 -0.08 -0.55 8.40 7.95 2bv8M1 ASP 77 HA -0.04 0.33 1.00 -0.75 4.63 5.17 2bv8M1 ASP 77 HB2 -0.01 -0.14 0.16 -0.04 2.71 2.68 2bv8M1 ASP 77 HB3 -0.00 0.12 0.00 -0.04 2.70 2.78 2bv8M1 ALA 78 H -0.03 0.21 0.17 -0.55 8.40 8.20 2bv8M1 ALA 78 HA -0.05 0.14 0.43 -0.75 4.34 4.11 2bv8M1 ALA 78 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2bv8M1 THR 79 H -0.02 0.09 -0.12 -0.55 8.28 7.68 2bv8M1 THR 79 HA -0.01 0.09 0.40 -0.75 4.39 4.11 2bv8M1 THR 79 HB -0.00 -0.02 0.09 -0.04 4.32 4.35 2bv8M1 THR 79 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.09 2bv8M1 GLY 80 H -0.02 0.02 -0.22 -0.55 8.43 7.67 2bv8M1 GLY 80 HA2 -0.01 0.08 0.42 -0.51 4.01 3.99 2bv8M1 GLY 80 HA3 -0.01 0.39 0.35 -0.51 4.01 4.22 2bv8M1 LYS 81 H -0.05 0.62 -0.14 -0.55 8.42 8.29 2bv8M1 LYS 81 HA 0.01 0.03 0.47 -0.75 4.32 4.08 2bv8M1 LYS 81 HB2 -0.09 0.06 0.13 -0.04 1.87 1.92 2bv8M1 LYS 81 HB3 -0.06 -0.06 0.00 -0.04 1.79 1.63 2bv8M1 LYS 81 HG2 -0.63 -0.08 0.05 -0.04 1.46 0.76 2bv8M1 LYS 81 HG3 -0.25 -0.02 0.07 -0.04 1.46 1.22 2bv8M1 LYS 81 HD2 -0.30 -0.11 -0.01 -0.04 1.69 1.23 2bv8M1 LYS 81 HD3 -0.44 0.08 0.03 -0.04 1.68 1.32 2bv8M1 LYS 81 HE2 -0.14 0.15 -0.45 -0.04 2.99 2.51 2bv8M1 LYS 81 HE3 -0.12 -0.16 -0.18 -0.04 2.99 2.49 2bv8M1 ALA 82 H -0.02 0.59 -0.14 -0.55 8.40 8.28 2bv8M1 ALA 82 HA -0.01 0.02 0.52 -0.75 4.34 4.12 2bv8M1 ALA 82 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2bv8M1 LYS 83 H -0.02 0.60 -0.15 -0.55 8.42 8.30 2bv8M1 LYS 83 HA -0.04 0.01 0.45 -0.75 4.32 3.98 2bv8M1 LYS 83 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 2bv8M1 LYS 83 HB3 -0.00 -0.02 -0.05 -0.04 1.79 1.68 2bv8M1 LYS 83 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2bv8M1 LYS 83 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 2bv8M1 LYS 83 HD2 -0.01 0.02 -0.10 -0.04 1.69 1.56 2bv8M1 LYS 83 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2bv8M1 LYS 83 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2bv8M1 LYS 83 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2bv8M1 CYS 84 H 0.01 0.54 -0.25 -0.55 8.50 8.24 2bv8M1 CYS 84 HA 0.03 0.02 0.39 -0.75 4.58 4.27 2bv8M1 CYS 84 HB2 0.00 0.09 0.09 -0.04 2.97 3.11 2bv8M1 CYS 84 HB3 0.10 0.10 0.14 -0.04 2.97 3.27 2bv8M1 ALA 85 H 0.01 0.57 -0.12 -0.55 8.40 8.32 2bv8M1 ALA 85 HA -0.04 0.01 0.41 -0.75 4.34 3.97 2bv8M1 ALA 85 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 2bv8M1 ARG 86 H -0.07 0.57 -0.29 -0.55 8.46 8.11 2bv8M1 ARG 86 HA -0.20 -0.02 0.46 -0.75 4.34 3.82 2bv8M1 ARG 86 HB2 -0.14 0.01 0.11 -0.04 1.90 1.84 2bv8M1 ARG 86 HB3 -0.17 0.15 0.21 -0.04 1.80 1.95 2bv8M1 ARG 86 HG2 -1.06 -0.04 -0.23 -0.04 1.67 0.30 2bv8M1 ARG 86 HG3 -0.29 -0.05 0.00 -0.04 1.67 1.30 2bv8M1 ARG 86 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.11 2bv8M1 ARG 86 HD3 -0.08 -0.01 -0.01 -0.04 3.22 3.08 2bv8M1 ASP 87 H -0.08 0.69 -0.11 -0.55 8.40 8.35 2bv8M1 ASP 87 HA -0.17 0.01 0.36 -0.75 4.63 4.07 2bv8M1 ASP 87 HB2 0.26 0.13 0.15 -0.04 2.71 3.20 2bv8M1 ASP 87 HB3 0.43 -0.07 -0.05 -0.04 2.70 2.96 2bv8M1 ILE 88 H 0.07 0.58 -0.13 -0.55 8.25 8.23 2bv8M1 ILE 88 HA 0.25 0.00 0.50 -0.75 4.18 4.18 2bv8M1 ILE 88 HB 0.00 0.08 0.17 -0.04 1.89 2.10 2bv8M1 ILE 88 HG12 0.01 -0.06 0.00 -0.04 1.49 1.40 2bv8M1 ILE 88 HG13 0.04 0.14 0.06 -0.04 1.21 1.41 2bv8M1 ILE 88 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 2bv8M1 ILE 88 HD13 -0.18 -0.02 -0.15 -0.04 0.88 0.50 2bv8M1 GLY 89 H -0.01 0.66 -0.17 -0.55 8.43 8.36 2bv8M1 GLY 89 HA2 0.05 -0.04 0.40 -0.51 4.01 3.92 2bv8M1 GLY 89 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 2bv8M1 TYR 90 H 0.01 0.49 -0.30 -0.55 8.29 7.94 2bv8M1 TYR 90 HA -0.02 -0.03 0.42 -0.75 4.56 4.18 2bv8M1 TYR 90 HB2 0.01 0.27 0.21 -0.04 3.06 3.52 2bv8M1 TYR 90 HB3 -0.10 -0.05 -0.03 -0.04 2.98 2.75 2bv8M1 TYR 90 HD2 -0.02 -0.04 -0.02 -0.04 7.15 7.03 2bv8M1 TYR 90 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2bv8M1 TYR 91 H 0.36 0.54 -0.09 -0.55 8.29 8.55 2bv8M1 TYR 91 HA 0.08 -0.02 0.41 -0.75 4.56 4.29 2bv8M1 TYR 91 HB2 0.12 0.17 0.20 -0.04 3.06 3.52 2bv8M1 TYR 91 HB3 0.10 -0.06 -0.03 -0.04 2.98 2.95 2bv8M1 TYR 91 HD2 0.11 0.13 -0.02 -0.04 7.15 7.32 2bv8M1 TYR 91 HE2 -0.29 -0.00 -0.08 -0.04 6.85 6.44 2bv8M1 LEU 92 H 0.17 0.60 -0.11 -0.55 8.37 8.49 2bv8M1 LEU 92 HA 0.10 -0.01 0.36 -0.75 4.35 4.05 2bv8M1 LEU 92 HB2 0.09 0.02 0.05 -0.04 1.64 1.77 2bv8M1 LEU 92 HB3 0.06 0.07 0.12 -0.04 1.64 1.85 2bv8M1 LEU 92 HG 0.02 -0.03 -0.19 -0.04 1.64 1.40 2bv8M1 LEU 92 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.94 2bv8M1 LEU 92 HD23 0.05 0.01 -0.02 -0.04 0.89 0.90 2bv8M1 ARG 93 H 0.02 0.81 -0.08 -0.55 8.46 8.66 2bv8M1 ARG 93 HA -0.22 -0.02 0.44 -0.75 4.34 3.78 2bv8M1 ARG 93 HB2 -0.04 0.07 0.13 -0.04 1.90 2.01 2bv8M1 ARG 93 HB3 -0.08 0.09 0.17 -0.04 1.80 1.94 2bv8M1 ARG 93 HG2 -0.58 -0.02 -0.10 -0.04 1.67 0.94 2bv8M1 ARG 93 HG3 -0.37 -0.06 0.05 -0.04 1.67 1.25 2bv8M1 ARG 93 HD2 0.06 -0.03 -0.02 -0.04 3.22 3.19 2bv8M1 ARG 93 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 2bv8M1 MET 94 H -0.08 0.75 -0.15 -0.55 8.47 8.44 2bv8M1 MET 94 HA -0.10 -0.02 0.41 -0.75 4.52 4.05 2bv8M1 MET 94 HB2 -0.00 0.12 0.10 -0.04 2.15 2.32 2bv8M1 MET 94 HB3 0.03 -0.17 -0.03 -0.04 2.03 1.82 2bv8M1 MET 94 HG2 -0.04 0.56 0.04 -0.04 2.63 3.14 2bv8M1 MET 94 HG3 -0.04 -0.06 -0.08 -0.04 2.56 2.33 2bv8M1 MET 94 HE3 0.42 -0.03 -0.11 -0.04 2.10 2.34 2bv8M1 VAL 95 H 0.00 0.60 -0.20 -0.55 8.24 8.09 2bv8M1 VAL 95 HA -0.01 -0.04 0.43 -0.75 4.13 3.76 2bv8M1 VAL 95 HB 0.04 0.17 0.12 -0.04 2.12 2.41 2bv8M1 VAL 95 HG13 0.12 -0.04 -0.07 -0.04 0.97 0.93 2bv8M1 VAL 95 HG23 0.14 0.14 0.02 -0.04 0.95 1.21 2bv8M1 THR 96 H -0.11 0.50 -0.24 -0.55 8.28 7.87 2bv8M1 THR 96 HA -0.03 0.01 0.41 -0.75 4.39 4.03 2bv8M1 THR 96 HB -0.00 -0.07 0.09 -0.04 4.32 4.30 2bv8M1 THR 96 HG23 -0.03 0.05 -0.01 -0.04 1.22 1.19 2bv8M1 TYR 97 H -0.13 0.48 -0.18 -0.55 8.29 7.91 2bv8M1 TYR 97 HA -0.03 0.02 0.48 -0.75 4.56 4.27 2bv8M1 TYR 97 HB2 -0.03 0.10 0.17 -0.04 3.06 3.27 2bv8M1 TYR 97 HB3 -0.02 -0.08 0.02 -0.04 2.98 2.86 2bv8M1 TYR 97 HD2 0.09 -0.04 -0.07 -0.04 7.15 7.09 2bv8M1 TYR 97 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.77 2bv8M1 CYS 98 H -0.09 0.60 -0.07 -0.55 8.50 8.38 2bv8M1 CYS 98 HA -0.25 0.09 0.51 -0.75 4.58 4.17 2bv8M1 CYS 98 HB2 -0.72 0.13 0.13 -0.04 2.97 2.46 2bv8M1 CYS 98 HB3 -1.32 -0.08 -0.08 -0.04 2.97 1.46 2bv8M1 LEU 99 H -0.21 0.48 -0.29 -0.55 8.37 7.80 2bv8M1 LEU 99 HA -0.07 -0.02 0.36 -0.75 4.35 3.86 2bv8M1 LEU 99 HB2 -0.03 0.16 0.19 -0.04 1.64 1.92 2bv8M1 LEU 99 HB3 0.01 0.04 -0.01 -0.04 1.64 1.64 2bv8M1 LEU 99 HG -0.03 0.13 0.03 -0.04 1.64 1.73 2bv8M1 LEU 99 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.70 2bv8M1 LEU 99 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.90 2bv8M1 VAL 100 H -0.02 0.45 -0.20 -0.55 8.24 7.92 2bv8M1 VAL 100 HA 0.02 -0.00 0.42 -0.75 4.13 3.80 2bv8M1 VAL 100 HB 0.05 0.19 0.24 -0.04 2.12 2.56 2bv8M1 VAL 100 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2bv8M1 VAL 100 HG23 0.04 -0.03 0.04 -0.04 0.95 0.96 2bv8M1 VAL 101 H -0.06 0.42 -0.12 -0.55 8.24 7.93 2bv8M1 VAL 101 HA -0.01 0.17 0.75 -0.75 4.13 4.28 2bv8M1 VAL 101 HB -0.04 -0.11 0.12 -0.04 2.12 2.05 2bv8M1 VAL 101 HG13 -0.05 0.05 -0.02 -0.04 0.97 0.91 2bv8M1 VAL 101 HG23 -0.09 -0.01 -0.02 -0.04 0.95 0.79 2bv8M1 GLY 102 H -0.04 0.39 -0.35 -0.55 8.43 7.88 2bv8M1 GLY 102 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 2bv8M1 GLY 102 HA3 0.03 -0.00 0.58 -0.51 4.01 4.11 2bv8M1 ALA 103 H -0.10 0.35 0.04 -0.55 8.40 8.15 2bv8M1 ALA 103 HA 0.11 0.12 0.43 -0.75 4.34 4.24 2bv8M1 ALA 103 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 2bv8M1 THR 104 H -0.06 0.18 0.14 -0.55 8.28 7.99 2bv8M1 THR 104 HA -0.14 0.15 0.55 -0.75 4.39 4.19 2bv8M1 THR 104 HB -0.43 -0.02 0.11 -0.04 4.32 3.94 2bv8M1 THR 104 HG23 -0.76 0.03 0.01 -0.04 1.22 0.46 2bv8M1 GLY 105 H -0.09 0.11 -0.25 -0.55 8.43 7.66 2bv8M1 GLY 105 HA2 -0.09 -0.05 0.36 -0.51 4.01 3.73 2bv8M1 GLY 105 HA3 -0.11 0.27 0.29 -0.51 4.01 3.95 2bv8M1 PRO 106 HA -0.61 0.06 0.44 -0.51 4.44 3.82 2bv8M1 PRO 106 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 2bv8M1 PRO 106 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 2bv8M1 PRO 106 HG2 -0.06 0.13 -0.37 -0.04 2.03 1.69 2bv8M1 PRO 106 HG3 -0.14 0.04 -0.06 -0.04 2.03 1.82 2bv8M1 PRO 106 HD2 -0.14 0.24 -0.20 -0.04 3.68 3.54 2bv8M1 PRO 106 HD3 -0.13 0.08 -0.06 -0.04 3.65 3.50 2bv8M1 MET 107 H -0.06 0.30 -0.04 -0.55 8.47 8.12 2bv8M1 MET 107 HA 0.01 0.06 0.45 -0.75 4.52 4.29 2bv8M1 MET 107 HB2 0.05 0.03 0.06 -0.04 2.15 2.25 2bv8M1 MET 107 HB3 0.13 0.03 0.10 -0.04 2.03 2.26 2bv8M1 MET 107 HG2 0.07 -0.07 -0.09 -0.04 2.63 2.50 2bv8M1 MET 107 HG3 0.03 0.02 -0.01 -0.04 2.56 2.56 2bv8M1 MET 107 HE3 0.17 0.00 -0.09 -0.04 2.10 2.13 2bv8M1 ASP 108 H 0.01 0.53 -0.10 -0.55 8.40 8.29 2bv8M1 ASP 108 HA 0.06 -0.03 0.42 -0.75 4.63 4.33 2bv8M1 ASP 108 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 2bv8M1 ASP 108 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.67 2bv8M1 GLU 109 H -0.17 0.53 -0.20 -0.55 8.60 8.21 2bv8M1 GLU 109 HA -0.04 0.05 0.47 -0.75 4.29 4.01 2bv8M1 GLU 109 HB2 -0.18 -0.03 0.11 -0.04 2.09 1.94 2bv8M1 GLU 109 HB3 -0.55 0.05 0.15 -0.04 1.99 1.60 2bv8M1 GLU 109 HG2 0.03 0.02 -0.11 -0.04 2.34 2.24 2bv8M1 GLU 109 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 2bv8M1 TYR 110 H -0.13 0.56 0.09 -0.55 8.29 8.25 2bv8M1 TYR 110 HA -0.05 0.12 0.56 -0.75 4.56 4.43 2bv8M1 TYR 110 HB2 -0.03 0.04 0.05 -0.04 3.06 3.08 2bv8M1 TYR 110 HB3 -0.08 -0.04 0.08 -0.04 2.98 2.90 2bv8M1 TYR 110 HD2 0.04 0.02 -0.15 -0.04 7.15 7.01 2bv8M1 TYR 110 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 2bv8M1 LEU 111 H 0.02 0.31 -0.13 -0.55 8.37 8.02 2bv8M1 LEU 111 HA -0.07 0.27 1.09 -0.75 4.35 4.88 2bv8M1 LEU 111 HB2 -0.11 -0.04 -0.19 -0.04 1.64 1.27 2bv8M1 LEU 111 HB3 -0.09 -0.00 0.09 -0.04 1.64 1.59 2bv8M1 LEU 111 HG -0.33 0.02 -0.04 -0.04 1.64 1.25 2bv8M1 LEU 111 HD13 -0.77 -0.01 -0.14 -0.04 0.93 -0.04 2bv8M1 LEU 111 HD23 -0.29 -0.01 -0.29 -0.04 0.89 0.26 2bv8M1 ILE 112 H -0.00 0.54 0.18 -0.55 8.25 8.41 2bv8M1 ILE 112 HA -0.02 0.04 0.46 -0.75 4.18 3.91 2bv8M1 ILE 112 HB 0.04 0.00 0.16 -0.04 1.89 2.06 2bv8M1 ILE 112 HG12 0.02 0.03 -0.05 -0.04 1.49 1.45 2bv8M1 ILE 112 HG13 0.03 0.01 -0.11 -0.04 1.21 1.09 2bv8M1 ILE 112 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 2bv8M1 ILE 112 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.81 2bv8M1 ALA 113 H 0.00 0.58 0.03 -0.55 8.40 8.46 2bv8M1 ALA 113 HA 0.01 -0.09 0.46 -0.75 4.34 3.96 2bv8M1 ALA 113 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 2bv8M1 GLY 114 H 0.01 0.07 0.25 -0.55 8.43 8.21 2bv8M1 GLY 114 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 2bv8M1 GLY 114 HA3 0.01 0.21 0.56 -0.51 4.01 4.28 2bv8M1 LEU 115 H -0.00 0.70 -0.19 -0.55 8.37 8.33 2bv8M1 LEU 115 HA -0.01 0.08 0.32 -0.75 4.35 3.99 2bv8M1 LEU 115 HB2 -0.02 0.26 0.18 -0.04 1.64 2.01 2bv8M1 LEU 115 HB3 -0.01 -0.03 0.20 -0.04 1.64 1.77 2bv8M1 LEU 115 HG -0.00 -0.07 -0.24 -0.04 1.64 1.29 2bv8M1 LEU 115 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 2bv8M1 LEU 115 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 2bv8M1 SER 116 H 0.00 0.15 0.00 -0.55 8.46 8.06 2bv8M1 SER 116 HA -0.00 0.11 0.44 -0.75 4.49 4.29 2bv8M1 SER 116 HB2 -0.00 0.08 0.13 -0.04 3.95 4.12 2bv8M1 SER 116 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 2bv8M1 GLU 117 H 0.01 0.03 -0.29 -0.55 8.60 7.81 2bv8M1 GLU 117 HA 0.01 0.04 0.38 -0.75 4.29 3.97 2bv8M1 GLU 117 HB2 0.03 0.19 0.11 -0.04 2.09 2.38 2bv8M1 GLU 117 HB3 0.02 0.01 0.02 -0.04 1.99 2.00 2bv8M1 GLU 117 HG2 0.01 0.03 0.04 -0.04 2.34 2.38 2bv8M1 GLU 117 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 2bv8M1 ILE 118 H 0.05 0.53 -0.11 -0.55 8.25 8.16 2bv8M1 ILE 118 HA 0.23 0.01 0.51 -0.75 4.18 4.17 2bv8M1 ILE 118 HB 0.05 0.13 0.16 -0.04 1.89 2.20 2bv8M1 ILE 118 HG12 0.05 0.03 -0.01 -0.04 1.49 1.53 2bv8M1 ILE 118 HG13 0.22 -0.05 0.03 -0.04 1.21 1.36 2bv8M1 ILE 118 HG23 0.06 -0.01 -0.15 -0.04 0.93 0.79 2bv8M1 ILE 118 HD13 0.09 0.03 -0.04 -0.04 0.88 0.91 2bv8M1 ASN 119 H 0.05 0.70 0.00 -0.55 8.53 8.73 2bv8M1 ASN 119 HA 0.09 -0.04 0.43 -0.75 4.76 4.48 2bv8M1 ASN 119 HB2 0.00 0.05 0.16 -0.04 2.88 3.05 2bv8M1 ASN 119 HB3 -0.02 0.20 0.09 -0.04 2.79 3.02 2bv8M1 ASN 119 HD21 -0.04 -0.04 -0.08 -0.04 7.03 6.83 2bv8M1 ASN 119 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.66 2bv8M1 ARG 120 H 0.02 0.51 -0.16 -0.55 8.46 8.27 2bv8M1 ARG 120 HA -0.02 0.04 0.52 -0.75 4.34 4.13 2bv8M1 ARG 120 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.94 2bv8M1 ARG 120 HB3 -0.01 0.09 0.18 -0.04 1.80 2.02 2bv8M1 ARG 120 HG2 -0.03 0.01 -0.21 -0.04 1.67 1.39 2bv8M1 ARG 120 HG3 -0.03 -0.03 0.01 -0.04 1.67 1.59 2bv8M1 ARG 120 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 2bv8M1 ARG 120 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 2bv8M1 SER 121 H 0.01 0.56 -0.08 -0.55 8.46 8.40 2bv8M1 SER 121 HA -0.13 0.03 0.45 -0.75 4.49 4.09 2bv8M1 SER 121 HB2 -0.10 0.08 0.19 -0.04 3.95 4.08 2bv8M1 SER 121 HB3 -0.50 -0.06 0.01 -0.04 3.93 3.33 2bv8M1 PHE 122 H 0.19 0.55 -0.11 -0.55 8.34 8.42 2bv8M1 PHE 122 HA 0.01 0.12 0.74 -0.75 4.62 4.73 2bv8M1 PHE 122 HB2 0.03 0.10 0.05 -0.04 3.15 3.29 2bv8M1 PHE 122 HB3 0.04 -0.05 0.10 -0.04 3.06 3.10 2bv8M1 PHE 122 HD2 0.02 0.11 0.05 -0.04 7.28 7.42 2bv8M1 PHE 122 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 2bv8M1 PHE 122 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2bv8M1 GLU 123 H 0.03 0.23 -0.66 -0.55 8.60 7.65 2bv8M1 GLU 123 HA -0.03 0.10 0.35 -0.75 4.29 3.95 2bv8M1 GLU 123 HB2 0.01 0.05 -0.19 -0.04 2.09 1.92 2bv8M1 GLU 123 HB3 -0.01 -0.09 0.19 -0.04 1.99 2.03 2bv8M1 GLU 123 HG2 -0.02 0.01 0.06 -0.04 2.34 2.35 2bv8M1 GLU 123 HG3 -0.02 0.11 -0.10 -0.04 2.34 2.28 2bv8M1 LEU 124 H 0.02 0.44 0.08 -0.55 8.37 8.37 2bv8M1 LEU 124 HA -0.09 0.13 0.78 -0.75 4.35 4.42 2bv8M1 LEU 124 HB2 0.11 -0.08 0.07 -0.04 1.64 1.70 2bv8M1 LEU 124 HB3 0.37 -0.04 -0.02 -0.04 1.64 1.91 2bv8M1 LEU 124 HG 0.21 -0.01 -0.27 -0.04 1.64 1.53 2bv8M1 LEU 124 HD13 0.15 -0.02 -0.10 -0.04 0.93 0.91 2bv8M1 LEU 124 HD23 0.32 0.03 -0.05 -0.04 0.89 1.15 2bv8M1 SER 125 H -2.38 0.15 0.13 -0.55 8.46 5.81 2bv8M1 SER 125 HA -0.49 0.33 0.91 -0.75 4.49 4.48 2bv8M1 SER 125 HB2 -0.99 0.12 0.05 -0.04 3.95 3.09 2bv8M1 SER 125 HB3 -2.89 -0.04 0.16 -0.04 3.93 1.12 2bv8M1 PRO 126 HA 0.13 0.07 0.36 -0.51 4.44 4.48 2bv8M1 PRO 126 HB2 -0.03 0.00 0.12 -0.04 2.28 2.33 2bv8M1 PRO 126 HB3 0.01 0.18 0.20 -0.04 2.02 2.36 2bv8M1 PRO 126 HG2 -0.05 0.07 0.13 -0.04 2.03 2.14 2bv8M1 PRO 126 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 2bv8M1 PRO 126 HD2 -0.17 0.04 0.24 -0.04 3.68 3.74 2bv8M1 PRO 126 HD3 -0.17 0.37 0.35 -0.04 3.65 4.15 2bv8M1 SER 127 H -0.16 0.15 -0.20 -0.55 8.46 7.71 2bv8M1 SER 127 HA 0.07 0.06 0.37 -0.75 4.49 4.23 2bv8M1 SER 127 HB2 -0.20 -0.02 0.01 -0.04 3.95 3.70 2bv8M1 SER 127 HB3 0.25 0.04 -0.03 -0.04 3.93 4.16 2bv8M1 TRP 128 H -0.35 0.32 -0.30 -0.55 7.97 7.09 2bv8M1 TRP 128 HA -0.40 0.06 0.44 -0.75 4.62 3.97 2bv8M1 TRP 128 HB2 -0.66 0.12 0.12 -0.04 3.23 2.78 2bv8M1 TRP 128 HB3 -0.54 -0.01 0.02 -0.04 3.23 2.65 2bv8M1 TRP 128 HD1 -1.98 -0.01 -0.05 -0.04 7.22 5.14 2bv8M1 TRP 128 HE1 -0.24 -0.00 0.03 -0.04 10.20 9.95 2bv8M1 TRP 128 HE3 -0.22 0.05 0.07 -0.04 7.59 7.45 2bv8M1 TRP 128 HZ2 0.37 -0.00 0.06 -0.04 7.44 7.83 2bv8M1 TRP 128 HZ3 -0.05 0.12 0.15 -0.04 7.13 7.32 2bv8M1 TRP 128 HH2 -0.20 0.25 0.19 -0.04 7.19 7.39 2bv8M1 TYR 129 H 0.03 0.33 -0.12 -0.55 8.29 7.98 2bv8M1 TYR 129 HA -0.11 0.02 0.48 -0.75 4.56 4.20 2bv8M1 TYR 129 HB2 -0.12 0.16 0.10 -0.04 3.06 3.16 2bv8M1 TYR 129 HB3 -0.60 -0.03 -0.01 -0.04 2.98 2.30 2bv8M1 TYR 129 HD2 -0.16 0.03 -0.06 -0.04 7.15 6.92 2bv8M1 TYR 129 HE2 0.17 -0.03 -0.14 -0.04 6.85 6.81 2bv8M1 ILE 130 H 0.09 0.50 -0.12 -0.55 8.25 8.18 2bv8M1 ILE 130 HA 0.05 0.03 0.40 -0.75 4.18 3.90 2bv8M1 ILE 130 HB 0.09 0.05 0.10 -0.04 1.89 2.09 2bv8M1 ILE 130 HG12 0.05 -0.03 0.03 -0.04 1.49 1.49 2bv8M1 ILE 130 HG13 0.06 0.08 -0.02 -0.04 1.21 1.29 2bv8M1 ILE 130 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.79 2bv8M1 ILE 130 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.65 2bv8M1 GLU 131 H 0.14 0.51 -0.24 -0.55 8.60 8.47 2bv8M1 GLU 131 HA 0.10 0.00 0.39 -0.75 4.29 4.02 2bv8M1 GLU 131 HB2 0.25 -0.01 0.10 -0.04 2.09 2.40 2bv8M1 GLU 131 HB3 0.25 0.21 0.19 -0.04 1.99 2.60 2bv8M1 GLU 131 HG2 0.10 0.04 -0.12 -0.04 2.34 2.32 2bv8M1 GLU 131 HG3 0.04 -0.01 -0.43 -0.04 2.34 1.89 2bv8M1 ALA 132 H 0.01 0.43 -0.16 -0.55 8.40 8.14 2bv8M1 ALA 132 HA 0.01 0.06 0.44 -0.75 4.34 4.10 2bv8M1 ALA 132 HB3 -0.06 0.02 0.07 -0.04 1.41 1.39 2bv8M1 LEU 133 H 0.02 0.55 -0.24 -0.55 8.37 8.15 2bv8M1 LEU 133 HA 0.08 -0.01 0.36 -0.75 4.35 4.03 2bv8M1 LEU 133 HB2 0.04 0.13 0.14 -0.04 1.64 1.91 2bv8M1 LEU 133 HB3 0.07 -0.05 0.01 -0.04 1.64 1.63 2bv8M1 LEU 133 HG -0.11 0.10 0.01 -0.04 1.64 1.60 2bv8M1 LEU 133 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.65 2bv8M1 LEU 133 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 2bv8M1 GLU 134 H 0.07 0.64 -0.11 -0.55 8.60 8.65 2bv8M1 GLU 134 HA 0.04 -0.02 0.39 -0.75 4.29 3.94 2bv8M1 GLU 134 HB2 0.07 0.12 0.13 -0.04 2.09 2.37 2bv8M1 GLU 134 HB3 0.04 -0.07 0.02 -0.04 1.99 1.93 2bv8M1 GLU 134 HG2 0.06 0.41 0.08 -0.04 2.34 2.85 2bv8M1 GLU 134 HG3 0.06 -0.06 -0.07 -0.04 2.34 2.23 2bv8M1 TYR 135 H 0.15 0.59 -0.17 -0.55 8.29 8.31 2bv8M1 TYR 135 HA -0.02 -0.00 0.35 -0.75 4.56 4.13 2bv8M1 TYR 135 HB2 -0.02 0.01 0.11 -0.04 3.06 3.11 2bv8M1 TYR 135 HB3 -0.02 0.17 0.18 -0.04 2.98 3.27 2bv8M1 TYR 135 HD2 -0.02 0.03 -0.13 -0.04 7.15 6.99 2bv8M1 TYR 135 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 2bv8M1 ILE 136 H 0.14 0.47 -0.24 -0.55 8.25 8.07 2bv8M1 ILE 136 HA -0.01 0.01 0.37 -0.75 4.18 3.79 2bv8M1 ILE 136 HB 0.11 0.10 0.14 -0.04 1.89 2.21 2bv8M1 ILE 136 HG12 0.17 -0.06 -0.04 -0.04 1.49 1.52 2bv8M1 ILE 136 HG13 0.23 0.15 0.07 -0.04 1.21 1.61 2bv8M1 ILE 136 HG23 0.14 -0.03 -0.12 -0.04 0.93 0.88 2bv8M1 ILE 136 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.82 2bv8M1 LYS 137 H 0.03 0.58 -0.10 -0.55 8.42 8.39 2bv8M1 LYS 137 HA 0.13 -0.06 0.38 -0.75 4.32 4.02 2bv8M1 LYS 137 HB2 0.01 0.19 0.19 -0.04 1.87 2.21 2bv8M1 LYS 137 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.67 2bv8M1 LYS 137 HG2 0.11 -0.10 0.04 -0.04 1.46 1.47 2bv8M1 LYS 137 HG3 0.10 0.04 0.04 -0.04 1.46 1.59 2bv8M1 LYS 137 HD2 0.07 -0.07 -0.13 -0.04 1.69 1.53 2bv8M1 LYS 137 HD3 0.05 0.04 -0.08 -0.04 1.68 1.65 2bv8M1 LYS 137 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2bv8M1 LYS 137 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.94 2bv8M1 ASP 138 H -0.16 0.54 -0.29 -0.55 8.40 7.94 2bv8M1 ASP 138 HA -0.20 0.01 0.49 -0.75 4.63 4.18 2bv8M1 ASP 138 HB2 -0.21 0.12 0.14 -0.04 2.71 2.71 2bv8M1 ASP 138 HB3 -0.16 -0.07 0.07 -0.04 2.70 2.49 2bv8M1 SER 139 H -0.36 0.35 -0.26 -0.55 8.46 7.65 2bv8M1 SER 139 HA -0.25 0.19 1.03 -0.75 4.49 4.71 2bv8M1 SER 139 HB2 -0.40 -0.00 -0.03 -0.04 3.95 3.47 2bv8M1 SER 139 HB3 -0.26 -0.08 0.06 -0.04 3.93 3.61 2bv8M1 HIS 140 H -0.37 0.42 0.02 -0.55 8.41 7.92 2bv8M1 HIS 140 HA -0.02 0.09 0.39 -0.75 4.63 4.34 2bv8M1 HIS 140 HB2 0.00 -0.08 0.03 -0.04 3.26 3.17 2bv8M1 HIS 140 HB3 -0.00 0.05 0.08 -0.04 3.20 3.28 2bv8M1 HIS 140 HD2 0.01 -0.01 -0.08 -0.04 6.97 6.84 2bv8M1 HIS 140 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2bv8M1 ALA 141 H -0.15 0.16 -0.24 -0.55 8.40 7.63 2bv8M1 ALA 141 HA 0.02 0.02 0.27 -0.75 4.34 3.89 2bv8M1 ALA 141 HB3 0.03 0.08 -0.00 -0.04 1.41 1.48 2bv8M1 LEU 142 H 0.68 0.01 -0.37 -0.55 8.37 8.14 2bv8M1 LEU 142 HA 0.05 0.12 0.59 -0.75 4.35 4.36 2bv8M1 LEU 142 HB2 -0.18 -0.02 -0.08 -0.04 1.64 1.33 2bv8M1 LEU 142 HB3 -0.03 -0.12 -0.20 -0.04 1.64 1.25 2bv8M1 LEU 142 HG -0.02 0.11 -0.12 -0.04 1.64 1.58 2bv8M1 LEU 142 HD13 -0.31 0.04 -0.01 -0.04 0.93 0.60 2bv8M1 LEU 142 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.77 2bv8M1 SER 143 H 0.03 0.17 0.15 -0.55 8.46 8.26 2bv8M1 SER 143 HA 0.05 0.24 0.75 -0.75 4.49 4.78 2bv8M1 SER 143 HB2 0.02 -0.09 0.13 -0.04 3.95 3.97 2bv8M1 SER 143 HB3 0.03 0.16 -0.15 -0.04 3.93 3.93 2bv8M1 GLY 144 H 0.02 0.21 0.15 -0.55 8.43 8.26 2bv8M1 GLY 144 HA2 0.01 0.12 0.38 -0.51 4.01 4.02 2bv8M1 GLY 144 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 2bv8M1 GLN 145 H 0.01 0.20 0.25 -0.55 8.47 8.38 2bv8M1 GLN 145 HA 0.01 0.09 0.48 -0.75 4.36 4.18 2bv8M1 GLN 145 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 2bv8M1 GLN 145 HB3 0.01 0.05 0.14 -0.04 2.02 2.17 2bv8M1 GLN 145 HG2 0.01 -0.04 0.11 -0.04 2.40 2.44 2bv8M1 GLN 145 HG3 0.01 0.08 0.07 -0.04 2.39 2.50 2bv8M1 GLN 145 HE21 0.00 0.05 -0.05 -0.04 6.97 6.94 2bv8M1 GLN 145 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 2bv8M1 ALA 146 H 0.01 0.25 -0.05 -0.55 8.40 8.05 2bv8M1 ALA 146 HA 0.00 0.17 0.50 -0.75 4.34 4.26 2bv8M1 ALA 146 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 2bv8M1 ALA 147 H 0.01 0.37 -0.52 -0.55 8.40 7.71 2bv8M1 ALA 147 HA -0.12 0.08 0.38 -0.75 4.34 3.92 2bv8M1 ALA 147 HB3 0.11 0.06 -0.35 -0.04 1.41 1.18 2bv8M1 ASN 148 H 0.01 0.35 -0.21 -0.55 8.53 8.14 2bv8M1 ASN 148 HA 0.01 0.03 0.35 -0.75 4.76 4.39 2bv8M1 ASN 148 HB2 0.01 0.01 0.07 -0.04 2.88 2.93 2bv8M1 ASN 148 HB3 -0.00 0.11 0.13 -0.04 2.79 2.99 2bv8M1 ASN 148 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.96 2bv8M1 ASN 148 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.65 2bv8M1 GLU 149 H -0.00 0.56 -0.26 -0.55 8.60 8.35 2bv8M1 GLU 149 HA -0.03 0.01 0.35 -0.75 4.29 3.86 2bv8M1 GLU 149 HB2 0.02 0.09 0.11 -0.04 2.09 2.28 2bv8M1 GLU 149 HB3 0.10 -0.01 -0.04 -0.04 1.99 2.01 2bv8M1 GLU 149 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 2bv8M1 GLU 149 HG3 0.04 -0.07 -0.13 -0.04 2.34 2.14 2bv8M1 ALA 150 H -0.03 0.52 -0.11 -0.55 8.40 8.23 2bv8M1 ALA 150 HA 0.08 0.02 0.39 -0.75 4.34 4.07 2bv8M1 ALA 150 HB3 -0.20 0.02 0.11 -0.04 1.41 1.29 2bv8M1 ASN 151 H 0.02 0.77 -0.10 -0.55 8.53 8.67 2bv8M1 ASN 151 HA 0.10 -0.01 0.42 -0.75 4.76 4.52 2bv8M1 ASN 151 HB2 0.05 0.08 0.08 -0.04 2.88 3.05 2bv8M1 ASN 151 HB3 0.06 -0.05 0.01 -0.04 2.79 2.77 2bv8M1 ASN 151 HD21 0.19 0.05 -0.04 -0.04 7.03 7.18 2bv8M1 ASN 151 HD22 0.09 -0.06 -0.12 -0.04 7.74 7.61 2bv8M1 THR 152 H -0.03 0.64 -0.24 -0.55 8.28 8.09 2bv8M1 THR 152 HA -0.06 -0.01 0.36 -0.75 4.39 3.93 2bv8M1 THR 152 HB -0.32 0.17 0.15 -0.04 4.32 4.28 2bv8M1 THR 152 HG23 -0.34 -0.03 -0.11 -0.04 1.22 0.70 2bv8M1 TYR 153 H -0.00 0.51 -0.15 -0.55 8.29 8.10 2bv8M1 TYR 153 HA 0.08 0.04 0.56 -0.75 4.56 4.49 2bv8M1 TYR 153 HB2 0.03 0.13 0.11 -0.04 3.06 3.29 2bv8M1 TYR 153 HB3 0.06 -0.07 0.05 -0.04 2.98 2.98 2bv8M1 TYR 153 HD2 -0.06 0.04 -0.05 -0.04 7.15 7.03 2bv8M1 TYR 153 HE2 -0.10 -0.09 -0.22 -0.04 6.85 6.40 2bv8M1 LEU 154 H 0.14 0.55 -0.09 -0.55 8.37 8.43 2bv8M1 LEU 154 HA 0.18 0.04 0.53 -0.75 4.35 4.34 2bv8M1 LEU 154 HB2 0.12 0.05 0.14 -0.04 1.64 1.91 2bv8M1 LEU 154 HB3 0.12 -0.00 0.04 -0.04 1.64 1.76 2bv8M1 LEU 154 HG 0.14 0.09 0.03 -0.04 1.64 1.86 2bv8M1 LEU 154 HD13 0.15 -0.02 -0.18 -0.04 0.93 0.84 2bv8M1 LEU 154 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.97 2bv8M1 ASP 155 H 0.09 0.76 -0.11 -0.55 8.40 8.60 2bv8M1 ASP 155 HA 0.07 0.01 0.42 -0.75 4.63 4.38 2bv8M1 ASP 155 HB2 0.05 0.15 0.12 -0.04 2.71 2.99 2bv8M1 ASP 155 HB3 0.05 -0.07 -0.03 -0.04 2.70 2.61 2bv8M1 TYR 156 H 0.21 0.42 -0.27 -0.55 8.29 8.09 2bv8M1 TYR 156 HA 0.03 0.03 0.53 -0.75 4.56 4.40 2bv8M1 TYR 156 HB2 0.01 0.08 0.14 -0.04 3.06 3.25 2bv8M1 TYR 156 HB3 0.13 0.14 0.17 -0.04 2.98 3.38 2bv8M1 TYR 156 HD2 0.07 0.04 -0.07 -0.04 7.15 7.15 2bv8M1 TYR 156 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.79 2bv8M1 ALA 157 H 0.25 0.46 -0.25 -0.55 8.40 8.31 2bv8M1 ALA 157 HA 0.08 0.00 0.43 -0.75 4.34 4.10 2bv8M1 ALA 157 HB3 0.26 0.05 0.08 -0.04 1.41 1.76 2bv8M1 ILE 158 H 0.08 0.45 -0.15 -0.55 8.25 8.08 2bv8M1 ILE 158 HA 0.04 0.02 0.39 -0.75 4.18 3.88 2bv8M1 ILE 158 HB 0.04 0.08 0.14 -0.04 1.89 2.12 2bv8M1 ILE 158 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 2bv8M1 ILE 158 HG13 0.07 0.19 0.03 -0.04 1.21 1.46 2bv8M1 ILE 158 HG23 0.03 -0.02 -0.15 -0.04 0.93 0.75 2bv8M1 ILE 158 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.71 2bv8M1 ASN 159 H -0.02 0.53 -0.27 -0.55 8.53 8.23 2bv8M1 ASN 159 HA -0.03 -0.02 0.41 -0.75 4.76 4.37 2bv8M1 ASN 159 HB2 -0.12 0.13 0.18 -0.04 2.88 3.03 2bv8M1 ASN 159 HB3 -0.09 -0.04 -0.01 -0.04 2.79 2.61 2bv8M1 ASN 159 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 2bv8M1 ASN 159 HD22 0.03 0.04 -0.06 -0.04 7.74 7.70 2bv8M1 ALA 160 H -0.15 0.38 -0.26 -0.55 8.40 7.82 2bv8M1 ALA 160 HA -0.12 0.02 0.42 -0.75 4.34 3.90 2bv8M1 ALA 160 HB3 -0.14 0.01 0.08 -0.04 1.41 1.31 2bv8M1 LEU 161 H -0.00 0.33 -0.56 -0.55 8.37 7.59 2bv8M1 LEU 161 HA 0.01 0.12 0.80 -0.75 4.35 4.52 2bv8M1 LEU 161 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 2bv8M1 LEU 161 HB3 0.04 -0.16 0.10 -0.04 1.64 1.58 2bv8M1 LEU 161 HG 0.09 0.01 -0.17 -0.04 1.64 1.53 2bv8M1 LEU 161 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.78 2bv8M1 LEU 161 HD23 0.08 -0.03 -0.00 -0.04 0.89 0.90 2bv8M1 SER 162 H -0.01 0.36 -0.43 -0.55 8.46 7.83 2bv8M1 SER 162 HA -0.00 0.16 0.68 -0.75 4.49 4.57 2bv8M1 SER 162 HB2 0.01 -0.05 0.02 -0.04 3.95 3.88 2bv8M1 SER 162 HB3 0.01 -0.01 -0.21 -0.04 3.93 3.69