============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 12 0.840 -8.325 18.646 5.868 -99.200 -91.000 TYR 16 0.840 0.001 3.281 2.209 -99.200 -91.000 PHE 31 1.000 -2.327 -1.031 -2.630 -99.200 -91.000 HIS 39 0.900 -0.703 9.607 -0.617 -99.200 -91.000 PHE 43 1.000 3.519 -4.136 -2.007 -99.200 -91.000 PHE 67 1.000 -0.566 6.107 -6.932 -99.200 -91.000 TYR 68 0.840 -0.095 0.537 -8.833 -99.200 -91.000 TYR 78 0.840 2.179 -10.516 0.495 -99.200 -91.000 PHE 80 1.000 0.669 -1.439 2.908 -99.200 -91.000 TYR 81 0.840 8.593 1.634 2.821 -99.200 -91.000 HIS 85 0.900 2.289 11.663 2.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3iA7 ALA 1 HA -0.02 -0.10 0.24 -0.75 4.34 3.71 2b3iA7 ALA 1 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 2b3iA7 SER 2 H -0.02 0.13 0.03 -0.55 8.46 8.05 2b3iA7 SER 2 HA -0.03 -0.01 0.55 -0.75 4.49 4.25 2b3iA7 SER 2 HB2 -0.02 -0.03 -0.11 -0.04 3.95 3.75 2b3iA7 SER 2 HB3 -0.02 -0.03 -0.01 -0.04 3.93 3.83 2b3iA7 VAL 3 H -0.06 0.55 0.32 -0.55 8.24 8.50 2b3iA7 VAL 3 HA -0.06 0.21 0.99 -0.75 4.13 4.51 2b3iA7 VAL 3 HB -0.10 0.06 0.19 -0.04 2.12 2.23 2b3iA7 VAL 3 HG13 -0.04 -0.00 0.06 -0.04 0.97 0.95 2b3iA7 VAL 3 HG23 -0.07 -0.01 0.11 -0.04 0.95 0.94 2b3iA7 GLN 4 H -0.11 0.28 0.27 -0.55 8.47 8.37 2b3iA7 GLN 4 HA -0.25 0.08 0.86 -0.75 4.36 4.30 2b3iA7 GLN 4 HB2 -0.11 -0.02 -0.14 -0.04 2.15 1.83 2b3iA7 GLN 4 HB3 -0.09 0.03 -0.16 -0.04 2.02 1.76 2b3iA7 GLN 4 HG2 -0.07 -0.08 0.05 -0.04 2.40 2.26 2b3iA7 GLN 4 HG3 -0.08 0.04 -0.10 -0.04 2.39 2.21 2b3iA7 GLN 4 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.84 2b3iA7 GLN 4 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2b3iA7 ILE 5 H -0.42 0.32 0.02 -0.55 8.25 7.62 2b3iA7 ILE 5 HA -0.16 0.27 1.00 -0.75 4.18 4.53 2b3iA7 ILE 5 HB -1.60 0.09 0.14 -0.04 1.89 0.47 2b3iA7 ILE 5 HG12 -0.52 -0.07 -0.44 -0.04 1.49 0.42 2b3iA7 ILE 5 HG13 -0.58 -0.07 -0.19 -0.04 1.21 0.34 2b3iA7 ILE 5 HG23 0.22 -0.03 -0.23 -0.04 0.93 0.85 2b3iA7 ILE 5 HD13 0.01 -0.00 -0.16 -0.04 0.88 0.69 2b3iA7 LYS 6 H -0.03 1.08 0.42 -0.55 8.42 9.33 2b3iA7 LYS 6 HA -0.05 0.19 0.90 -0.75 4.32 4.62 2b3iA7 LYS 6 HB2 -0.04 0.13 0.19 -0.04 1.87 2.11 2b3iA7 LYS 6 HB3 -0.05 0.04 0.02 -0.04 1.79 1.75 2b3iA7 LYS 6 HG2 -0.05 -0.00 -0.09 -0.04 1.46 1.28 2b3iA7 LYS 6 HG3 -0.05 -0.07 -0.12 -0.04 1.46 1.19 2b3iA7 LYS 6 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 2b3iA7 LYS 6 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.53 2b3iA7 LYS 6 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2b3iA7 LYS 6 HE3 -0.03 -0.00 -0.04 -0.04 2.99 2.87 2b3iA7 MET 7 H -0.16 0.41 0.40 -0.55 8.47 8.58 2b3iA7 MET 7 HA -0.31 0.19 0.94 -0.75 4.52 4.59 2b3iA7 MET 7 HB2 -0.59 -0.08 0.27 -0.04 2.15 1.70 2b3iA7 MET 7 HB3 -1.34 0.03 0.03 -0.04 2.03 0.70 2b3iA7 MET 7 HG2 -0.63 -0.00 -0.10 -0.04 2.63 1.86 2b3iA7 MET 7 HG3 -0.00 0.06 -0.29 -0.04 2.56 2.28 2b3iA7 MET 7 HE3 -0.14 0.05 -0.20 -0.04 2.10 1.76 2b3iA7 GLY 8 H -0.16 0.84 0.25 -0.55 8.43 8.81 2b3iA7 GLY 8 HA2 -0.10 -0.04 0.56 -0.51 4.01 3.92 2b3iA7 GLY 8 HA3 -0.10 0.10 0.85 -0.51 4.01 4.34 2b3iA7 THR 9 H -0.07 0.48 0.24 -0.55 8.28 8.39 2b3iA7 THR 9 HA -0.07 0.22 0.94 -0.75 4.39 4.73 2b3iA7 THR 9 HB -0.05 -0.11 0.06 -0.04 4.32 4.17 2b3iA7 THR 9 HG23 -0.03 0.02 -0.15 -0.04 1.22 1.02 2b3iA7 ASP 10 H -0.09 0.22 0.13 -0.55 8.40 8.12 2b3iA7 ASP 10 HA -0.20 0.11 0.33 -0.75 4.63 4.11 2b3iA7 ASP 10 HB2 -0.10 0.04 0.12 -0.04 2.71 2.73 2b3iA7 ASP 10 HB3 -0.10 -0.00 0.05 -0.04 2.70 2.61 2b3iA7 LYS 11 H -0.10 -0.02 -0.67 -0.55 8.42 7.07 2b3iA7 LYS 11 HA -0.09 0.19 0.61 -0.75 4.32 4.27 2b3iA7 LYS 11 HB2 -0.03 -0.06 0.02 -0.04 1.87 1.76 2b3iA7 LYS 11 HB3 0.02 0.07 0.12 -0.04 1.79 1.95 2b3iA7 LYS 11 HG2 0.02 0.03 0.00 -0.04 1.46 1.47 2b3iA7 LYS 11 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.36 2b3iA7 LYS 11 HD2 -0.03 -0.06 -0.03 -0.04 1.69 1.53 2b3iA7 LYS 11 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 2b3iA7 LYS 11 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.86 2b3iA7 LYS 11 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2b3iA7 TYR 12 H -0.46 0.26 -0.77 -0.55 8.29 6.77 2b3iA7 TYR 12 HA -0.02 -0.00 0.23 -0.75 4.56 4.02 2b3iA7 TYR 12 HB2 -0.01 0.11 -0.16 -0.04 3.06 2.96 2b3iA7 TYR 12 HB3 -0.01 -0.02 0.16 -0.04 2.98 3.07 2b3iA7 TYR 12 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 2b3iA7 TYR 12 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.80 2b3iA7 ALA 13 H -0.02 0.12 -0.27 -0.55 8.40 7.69 2b3iA7 ALA 13 HA -0.00 0.29 0.90 -0.75 4.34 4.78 2b3iA7 ALA 13 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 2b3iA7 PRO 14 HA -0.17 0.03 0.54 -0.51 4.44 4.33 2b3iA7 PRO 14 HB2 -1.02 -0.06 0.13 -0.04 2.28 1.30 2b3iA7 PRO 14 HB3 -0.89 0.25 0.12 -0.04 2.02 1.46 2b3iA7 PRO 14 HG2 -0.14 -0.03 0.11 -0.04 2.03 1.94 2b3iA7 PRO 14 HG3 -0.18 0.07 0.08 -0.04 2.03 1.96 2b3iA7 PRO 14 HD2 -0.05 0.15 0.15 -0.04 3.68 3.89 2b3iA7 PRO 14 HD3 -0.04 0.21 0.09 -0.04 3.65 3.86 2b3iA7 LEU 15 H -0.11 0.22 0.34 -0.55 8.37 8.27 2b3iA7 LEU 15 HA -0.07 0.11 0.72 -0.75 4.35 4.36 2b3iA7 LEU 15 HB2 0.01 0.05 0.09 -0.04 1.64 1.75 2b3iA7 LEU 15 HB3 -0.02 0.18 -0.23 -0.04 1.64 1.54 2b3iA7 LEU 15 HG -0.04 -0.03 -0.10 -0.04 1.64 1.43 2b3iA7 LEU 15 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 2b3iA7 LEU 15 HD23 -0.02 -0.02 -0.16 -0.04 0.89 0.66 2b3iA7 TYR 16 H 0.13 0.20 0.11 -0.55 8.29 8.17 2b3iA7 TYR 16 HA 0.03 0.19 0.68 -0.75 4.56 4.70 2b3iA7 TYR 16 HB2 0.04 0.31 0.06 -0.04 3.06 3.43 2b3iA7 TYR 16 HB3 0.20 0.06 -0.15 -0.04 2.98 3.04 2b3iA7 TYR 16 HD2 0.10 0.07 -0.41 -0.04 7.15 6.87 2b3iA7 TYR 16 HE2 0.10 -0.04 -0.24 -0.04 6.85 6.63 2b3iA7 GLU 17 H 0.09 1.01 0.40 -0.55 8.60 9.55 2b3iA7 GLU 17 HA 0.06 -0.07 0.82 -0.75 4.29 4.35 2b3iA7 GLU 17 HB2 0.00 0.02 -0.17 -0.04 2.09 1.89 2b3iA7 GLU 17 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 2b3iA7 GLU 17 HG2 -0.00 0.05 -0.06 -0.04 2.34 2.29 2b3iA7 GLU 17 HG3 0.01 -0.09 0.12 -0.04 2.34 2.34 2b3iA7 PRO 18 HA 0.02 0.00 0.49 -0.51 4.44 4.45 2b3iA7 PRO 18 HB2 0.02 0.16 0.13 -0.04 2.28 2.55 2b3iA7 PRO 18 HB3 0.00 -0.03 0.19 -0.04 2.02 2.14 2b3iA7 PRO 18 HG2 -0.01 0.11 0.16 -0.04 2.03 2.25 2b3iA7 PRO 18 HG3 -0.02 -0.02 0.19 -0.04 2.03 2.14 2b3iA7 PRO 18 HD2 -0.04 0.19 0.39 -0.04 3.68 4.18 2b3iA7 PRO 18 HD3 -0.03 0.07 0.41 -0.04 3.65 4.06 2b3iA7 LYS 19 H 0.04 0.05 0.25 -0.55 8.42 8.20 2b3iA7 LYS 19 HA 0.08 0.28 0.53 -0.75 4.32 4.46 2b3iA7 LYS 19 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 2b3iA7 LYS 19 HB3 0.03 0.06 0.22 -0.04 1.79 2.06 2b3iA7 LYS 19 HG2 0.02 -0.06 0.16 -0.04 1.46 1.54 2b3iA7 LYS 19 HG3 0.02 0.00 -0.03 -0.04 1.46 1.41 2b3iA7 LYS 19 HD2 0.01 0.03 0.03 -0.04 1.69 1.72 2b3iA7 LYS 19 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 2b3iA7 LYS 19 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2b3iA7 LYS 19 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2b3iA7 ALA 20 H 0.03 0.04 -0.09 -0.55 8.40 7.84 2b3iA7 ALA 20 HA 0.05 0.18 0.96 -0.75 4.34 4.79 2b3iA7 ALA 20 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.36 2b3iA7 LEU 21 H 0.07 0.29 0.12 -0.55 8.37 8.30 2b3iA7 LEU 21 HA 0.01 0.10 0.78 -0.75 4.35 4.49 2b3iA7 LEU 21 HB2 -0.01 0.11 -0.03 -0.04 1.64 1.68 2b3iA7 LEU 21 HB3 0.04 0.19 0.06 -0.04 1.64 1.89 2b3iA7 LEU 21 HG -0.02 -0.09 -0.31 -0.04 1.64 1.18 2b3iA7 LEU 21 HD13 -0.04 0.01 0.10 -0.04 0.93 0.96 2b3iA7 LEU 21 HD23 -0.12 -0.01 -0.12 -0.04 0.89 0.59 2b3iA7 SER 22 H 0.00 0.28 0.22 -0.55 8.46 8.41 2b3iA7 SER 22 HA 0.02 0.02 1.13 -0.75 4.49 4.91 2b3iA7 SER 22 HB2 0.02 -0.02 -0.10 -0.04 3.95 3.80 2b3iA7 SER 22 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 2b3iA7 ILE 23 H 0.00 0.60 0.30 -0.55 8.25 8.60 2b3iA7 ILE 23 HA -0.01 0.11 0.63 -0.75 4.18 4.16 2b3iA7 ILE 23 HB -0.03 -0.11 0.16 -0.04 1.89 1.86 2b3iA7 ILE 23 HG12 -0.05 0.06 -0.17 -0.04 1.49 1.29 2b3iA7 ILE 23 HG13 -0.05 -0.04 -0.22 -0.04 1.21 0.86 2b3iA7 ILE 23 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 2b3iA7 ILE 23 HD13 -0.09 -0.03 -0.30 -0.04 0.88 0.42 2b3iA7 SER 24 H -0.02 0.16 0.15 -0.55 8.46 8.21 2b3iA7 SER 24 HA 0.00 0.10 0.82 -0.75 4.49 4.66 2b3iA7 SER 24 HB2 -0.01 0.00 -0.10 -0.04 3.95 3.81 2b3iA7 SER 24 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 2b3iA7 ALA 25 H 0.00 0.11 0.01 -0.55 8.40 7.97 2b3iA7 ALA 25 HA -0.01 0.09 0.48 -0.75 4.34 4.15 2b3iA7 ALA 25 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 2b3iA7 GLY 26 H -0.02 0.35 0.39 -0.55 8.43 8.60 2b3iA7 GLY 26 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.87 2b3iA7 GLY 26 HA3 -0.01 0.11 0.86 -0.51 4.01 4.46 2b3iA7 ASP 27 H -0.03 0.46 0.16 -0.55 8.40 8.44 2b3iA7 ASP 27 HA -0.02 0.20 0.54 -0.75 4.63 4.59 2b3iA7 ASP 27 HB2 -0.04 0.08 0.14 -0.04 2.71 2.85 2b3iA7 ASP 27 HB3 -0.03 0.00 0.09 -0.04 2.70 2.72 2b3iA7 THR 28 H -0.03 0.20 0.15 -0.55 8.28 8.05 2b3iA7 THR 28 HA -0.02 0.14 1.08 -0.75 4.39 4.83 2b3iA7 THR 28 HB -0.01 0.02 0.06 -0.04 4.32 4.35 2b3iA7 THR 28 HG23 0.02 -0.05 -0.34 -0.04 1.22 0.81 2b3iA7 VAL 29 H 0.02 0.69 0.27 -0.55 8.24 8.67 2b3iA7 VAL 29 HA -0.12 0.15 0.83 -0.75 4.13 4.23 2b3iA7 VAL 29 HB 0.03 -0.00 0.03 -0.04 2.12 2.14 2b3iA7 VAL 29 HG13 -0.41 0.05 -0.25 -0.04 0.97 0.31 2b3iA7 VAL 29 HG23 -0.09 -0.03 -0.39 -0.04 0.95 0.39 2b3iA7 GLU 30 H -0.15 0.83 0.34 -0.55 8.60 9.07 2b3iA7 GLU 30 HA 0.11 0.07 0.81 -0.75 4.29 4.53 2b3iA7 GLU 30 HB2 -0.01 0.02 0.04 -0.04 2.09 2.10 2b3iA7 GLU 30 HB3 -0.08 -0.04 0.08 -0.04 1.99 1.91 2b3iA7 GLU 30 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 2b3iA7 GLU 30 HG3 0.09 0.01 -0.18 -0.04 2.34 2.22 2b3iA7 PHE 31 H 0.13 0.33 0.13 -0.55 8.34 8.38 2b3iA7 PHE 31 HA -0.09 0.19 0.95 -0.75 4.62 4.92 2b3iA7 PHE 31 HB2 -0.29 0.12 0.19 -0.04 3.15 3.13 2b3iA7 PHE 31 HB3 -0.29 -0.03 -0.01 -0.04 3.06 2.69 2b3iA7 PHE 31 HD2 -0.11 0.03 -0.15 -0.04 7.28 7.02 2b3iA7 PHE 31 HE2 -0.43 0.00 -0.18 -0.04 7.38 6.73 2b3iA7 PHE 31 HZ -0.46 -0.06 -0.22 -0.04 7.32 6.54 2b3iA7 VAL 32 H -0.02 0.63 0.25 -0.55 8.24 8.56 2b3iA7 VAL 32 HA 0.10 -0.01 1.02 -0.75 4.13 4.48 2b3iA7 VAL 32 HB 0.01 -0.04 -0.12 -0.04 2.12 1.94 2b3iA7 VAL 32 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 2b3iA7 VAL 32 HG23 0.03 -0.06 0.10 -0.04 0.95 0.98 2b3iA7 MET 33 H 0.11 0.13 0.04 -0.55 8.47 8.20 2b3iA7 MET 33 HA -0.15 0.10 0.91 -0.75 4.52 4.63 2b3iA7 MET 33 HB2 0.35 -0.04 0.03 -0.04 2.15 2.45 2b3iA7 MET 33 HB3 0.14 -0.05 0.10 -0.04 2.03 2.18 2b3iA7 MET 33 HG2 -0.06 0.14 -0.09 -0.04 2.63 2.59 2b3iA7 MET 33 HG3 0.32 -0.06 -0.09 -0.04 2.56 2.68 2b3iA7 MET 33 HE3 0.10 -0.03 -0.44 -0.04 2.10 1.70 2b3iA7 ASN 34 H -0.17 0.34 0.20 -0.55 8.53 8.35 2b3iA7 ASN 34 HA -0.03 0.06 0.43 -0.75 4.76 4.47 2b3iA7 ASN 34 HB2 -0.12 0.17 -0.30 -0.04 2.88 2.59 2b3iA7 ASN 34 HB3 -0.06 -0.08 -0.23 -0.04 2.79 2.38 2b3iA7 ASN 34 HD21 -0.07 -0.10 -0.27 -0.04 7.03 6.55 2b3iA7 ASN 34 HD22 -0.05 -0.08 -0.06 -0.04 7.74 7.51 2b3iA7 LYS 35 H -0.03 0.47 0.20 -0.55 8.42 8.51 2b3iA7 LYS 35 HA 0.08 0.09 0.34 -0.75 4.32 4.08 2b3iA7 LYS 35 HB2 0.06 -0.15 0.12 -0.04 1.87 1.86 2b3iA7 LYS 35 HB3 0.03 0.15 0.12 -0.04 1.79 2.05 2b3iA7 LYS 35 HG2 -0.06 0.02 -0.22 -0.04 1.46 1.16 2b3iA7 LYS 35 HG3 -0.03 -0.11 -0.85 -0.04 1.46 0.42 2b3iA7 LYS 35 HD2 -0.06 -0.08 -0.42 -0.04 1.69 1.08 2b3iA7 LYS 35 HD3 0.00 0.06 -0.41 -0.04 1.68 1.30 2b3iA7 LYS 35 HE2 -0.18 0.00 -0.08 -0.04 2.99 2.69 2b3iA7 LYS 35 HE3 -0.05 -0.13 -0.06 -0.04 2.99 2.71 2b3iA7 VAL 36 H 0.10 0.14 0.11 -0.55 8.24 8.03 2b3iA7 VAL 36 HA 0.09 0.04 0.33 -0.75 4.13 3.84 2b3iA7 VAL 36 HB 0.06 -0.07 -0.14 -0.04 2.12 1.93 2b3iA7 VAL 36 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 2b3iA7 VAL 36 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 2b3iA7 GLY 37 H 0.15 -0.08 -0.32 -0.55 8.43 7.63 2b3iA7 GLY 37 HA2 -0.32 0.35 0.33 -0.51 4.01 3.86 2b3iA7 GLY 37 HA3 0.18 -0.05 0.18 -0.51 4.01 3.81 2b3iA7 PRO 38 HA 0.13 0.10 0.25 -0.51 4.44 4.41 2b3iA7 PRO 38 HB2 0.09 0.01 -0.08 -0.04 2.28 2.26 2b3iA7 PRO 38 HB3 0.07 0.01 -0.13 -0.04 2.02 1.93 2b3iA7 PRO 38 HG2 -0.03 0.01 -0.04 -0.04 2.03 1.92 2b3iA7 PRO 38 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 2b3iA7 PRO 38 HD2 -0.10 0.07 0.14 -0.04 3.68 3.75 2b3iA7 PRO 38 HD3 -0.02 0.11 0.23 -0.04 3.65 3.92 2b3iA7 HIS 39 H 0.30 0.27 0.08 -0.55 8.41 8.51 2b3iA7 HIS 39 HA 0.02 0.12 0.65 -0.75 4.63 4.67 2b3iA7 HIS 39 HB2 -0.08 0.01 -0.05 -0.04 3.26 3.10 2b3iA7 HIS 39 HB3 -0.17 -0.05 0.16 -0.04 3.20 3.09 2b3iA7 HIS 39 HD2 0.11 -0.15 -0.34 -0.04 6.97 6.54 2b3iA7 HIS 39 HE1 -0.28 -0.13 -0.18 -0.04 7.75 7.11 2b3iA7 ASN 40 H -0.03 0.36 0.21 -0.55 8.53 8.52 2b3iA7 ASN 40 HA -0.07 0.13 0.38 -0.75 4.76 4.46 2b3iA7 ASN 40 HB2 0.03 0.13 0.11 -0.04 2.88 3.12 2b3iA7 ASN 40 HB3 0.08 0.10 -0.09 -0.04 2.79 2.84 2b3iA7 ASN 40 HD21 -0.01 0.08 -0.20 -0.04 7.03 6.86 2b3iA7 ASN 40 HD22 0.06 0.00 -0.06 -0.04 7.74 7.71 2b3iA7 VAL 41 H -0.07 0.40 0.07 -0.55 8.24 8.10 2b3iA7 VAL 41 HA -0.36 0.18 0.82 -0.75 4.13 4.01 2b3iA7 VAL 41 HB -0.12 0.05 0.11 -0.04 2.12 2.12 2b3iA7 VAL 41 HG13 -0.93 0.01 -0.18 -0.04 0.97 -0.17 2b3iA7 VAL 41 HG23 -0.76 0.04 -0.26 -0.04 0.95 -0.07 2b3iA7 ILE 42 H -0.27 0.39 -0.04 -0.55 8.25 7.78 2b3iA7 ILE 42 HA -0.15 0.03 1.01 -0.75 4.18 4.31 2b3iA7 ILE 42 HB -0.26 0.09 0.02 -0.04 1.89 1.70 2b3iA7 ILE 42 HG12 -0.01 -0.03 -0.21 -0.04 1.49 1.20 2b3iA7 ILE 42 HG13 -0.04 -0.03 -0.59 -0.04 1.21 0.51 2b3iA7 ILE 42 HG23 -0.32 0.02 -0.15 -0.04 0.93 0.44 2b3iA7 ILE 42 HD13 0.06 -0.01 -0.12 -0.04 0.88 0.77 2b3iA7 PHE 43 H 0.09 0.10 0.04 -0.55 8.34 8.02 2b3iA7 PHE 43 HA -0.00 -0.01 0.58 -0.75 4.62 4.43 2b3iA7 PHE 43 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.11 2b3iA7 PHE 43 HB3 0.05 0.02 0.02 -0.04 3.06 3.11 2b3iA7 PHE 43 HD2 0.04 0.02 -0.13 -0.04 7.28 7.16 2b3iA7 PHE 43 HE2 -0.11 0.08 -0.25 -0.04 7.38 7.05 2b3iA7 PHE 43 HZ -0.16 0.06 -0.18 -0.04 7.32 6.99 2b3iA7 ASP 44 H 0.24 0.82 0.31 -0.55 8.40 9.22 2b3iA7 ASP 44 HA 0.35 0.15 0.55 -0.75 4.63 4.93 2b3iA7 ASP 44 HB2 0.23 -0.05 -0.22 -0.04 2.71 2.63 2b3iA7 ASP 44 HB3 0.15 0.02 -0.01 -0.04 2.70 2.82 2b3iA7 LYS 45 H 0.15 0.25 0.17 -0.55 8.42 8.43 2b3iA7 LYS 45 HA 0.03 -0.06 0.28 -0.75 4.32 3.83 2b3iA7 LYS 45 HB2 0.06 0.03 -0.48 -0.04 1.87 1.45 2b3iA7 LYS 45 HB3 0.01 -0.00 -0.08 -0.04 1.79 1.68 2b3iA7 LYS 45 HG2 0.02 -0.14 0.15 -0.04 1.46 1.44 2b3iA7 LYS 45 HG3 0.06 0.25 0.24 -0.04 1.46 1.97 2b3iA7 LYS 45 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2b3iA7 LYS 45 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 2b3iA7 LYS 45 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 2b3iA7 LYS 45 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 2b3iA7 VAL 46 H -0.09 0.17 0.17 -0.55 8.24 7.95 2b3iA7 VAL 46 HA -0.24 0.29 0.95 -0.75 4.13 4.37 2b3iA7 VAL 46 HB -0.87 0.16 -0.01 -0.04 2.12 1.35 2b3iA7 VAL 46 HG13 -0.45 -0.03 -0.25 -0.04 0.97 0.20 2b3iA7 VAL 46 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.57 2b3iA7 PRO 47 HA -0.07 0.07 0.54 -0.51 4.44 4.46 2b3iA7 PRO 47 HB2 -0.06 0.13 0.07 -0.04 2.28 2.39 2b3iA7 PRO 47 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 2b3iA7 PRO 47 HG2 -0.11 0.19 0.11 -0.04 2.03 2.18 2b3iA7 PRO 47 HG3 -0.08 -0.04 0.14 -0.04 2.03 2.00 2b3iA7 PRO 47 HD2 -0.50 0.07 0.06 -0.04 3.68 3.27 2b3iA7 PRO 47 HD3 -0.24 0.27 0.21 -0.04 3.65 3.84 2b3iA7 ALA 48 H -0.04 0.06 0.16 -0.55 8.40 8.03 2b3iA7 ALA 48 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2b3iA7 ALA 48 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2b3iA7 GLY 49 H -0.02 0.15 0.09 -0.55 8.43 8.10 2b3iA7 GLY 49 HA2 -0.00 -0.03 0.39 -0.51 4.01 3.86 2b3iA7 GLY 49 HA3 0.00 0.19 0.83 -0.51 4.01 4.52 2b3iA7 GLU 50 H -0.04 0.33 -0.06 -0.55 8.60 8.29 2b3iA7 GLU 50 HA 0.01 0.23 0.83 -0.75 4.29 4.61 2b3iA7 GLU 50 HB2 0.18 0.06 -0.01 -0.04 2.09 2.28 2b3iA7 GLU 50 HB3 0.07 -0.06 -0.06 -0.04 1.99 1.89 2b3iA7 GLU 50 HG2 0.04 0.09 0.06 -0.04 2.34 2.48 2b3iA7 GLU 50 HG3 0.12 -0.05 -0.00 -0.04 2.34 2.37 2b3iA7 SER 51 H -0.03 0.17 -0.04 -0.55 8.46 8.02 2b3iA7 SER 51 HA -0.04 0.25 0.87 -0.75 4.49 4.81 2b3iA7 SER 51 HB2 -0.03 -0.01 0.06 -0.04 3.95 3.94 2b3iA7 SER 51 HB3 -0.03 0.04 -0.08 -0.04 3.93 3.82 2b3iA7 ALA 52 H -0.09 0.22 -0.12 -0.55 8.40 7.85 2b3iA7 ALA 52 HA -0.27 0.03 0.33 -0.75 4.34 3.68 2b3iA7 ALA 52 HB3 -0.05 0.03 -0.04 -0.04 1.41 1.30 2b3iA7 PRO 53 HA 0.05 0.12 0.41 -0.51 4.44 4.51 2b3iA7 PRO 53 HB2 0.02 0.05 0.18 -0.04 2.28 2.48 2b3iA7 PRO 53 HB3 0.04 0.08 0.06 -0.04 2.02 2.15 2b3iA7 PRO 53 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.04 2b3iA7 PRO 53 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2b3iA7 PRO 53 HD2 -0.03 -0.01 -0.19 -0.04 3.68 3.41 2b3iA7 PRO 53 HD3 -0.02 0.00 0.10 -0.04 3.65 3.69 2b3iA7 ALA 54 H 0.00 0.39 -0.37 -0.55 8.40 7.88 2b3iA7 ALA 54 HA 0.01 0.10 0.57 -0.75 4.34 4.26 2b3iA7 ALA 54 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.30 2b3iA7 LEU 55 H -0.05 0.31 0.23 -0.55 8.37 8.30 2b3iA7 LEU 55 HA -0.01 0.10 0.52 -0.75 4.35 4.21 2b3iA7 LEU 55 HB2 -0.27 -0.03 0.14 -0.04 1.64 1.44 2b3iA7 LEU 55 HB3 0.04 0.01 -0.02 -0.04 1.64 1.62 2b3iA7 LEU 55 HG -0.08 -0.02 0.01 -0.04 1.64 1.50 2b3iA7 LEU 55 HD13 -0.16 -0.02 -0.08 -0.04 0.93 0.63 2b3iA7 LEU 55 HD23 -0.03 0.02 0.02 -0.04 0.89 0.85 2b3iA7 SER 56 H 0.15 0.07 -0.00 -0.55 8.46 8.12 2b3iA7 SER 56 HA 0.20 0.14 0.42 -0.75 4.49 4.50 2b3iA7 SER 56 HB2 0.07 0.02 -0.10 -0.04 3.95 3.90 2b3iA7 SER 56 HB3 0.05 -0.09 0.20 -0.04 3.93 4.04 2b3iA7 ASN 57 H 0.02 0.23 0.09 -0.55 8.53 8.32 2b3iA7 ASN 57 HA 0.05 0.08 0.49 -0.75 4.76 4.62 2b3iA7 ASN 57 HB2 0.10 0.22 -0.23 -0.04 2.88 2.93 2b3iA7 ASN 57 HB3 0.16 -0.17 0.11 -0.04 2.79 2.84 2b3iA7 ASN 57 HD21 0.13 -0.03 0.01 -0.04 7.03 7.09 2b3iA7 ASN 57 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 2b3iA7 THR 58 H 0.05 0.24 0.01 -0.55 8.28 8.03 2b3iA7 THR 58 HA 0.06 0.11 0.61 -0.75 4.39 4.41 2b3iA7 THR 58 HB 0.05 0.02 0.03 -0.04 4.32 4.38 2b3iA7 THR 58 HG23 0.04 0.02 0.00 -0.04 1.22 1.25 2b3iA7 LYS 59 H 0.11 0.24 -0.84 -0.55 8.42 7.38 2b3iA7 LYS 59 HA 0.06 0.19 0.76 -0.75 4.32 4.58 2b3iA7 LYS 59 HB2 0.06 -0.01 -0.04 -0.04 1.87 1.84 2b3iA7 LYS 59 HB3 0.13 0.02 0.08 -0.04 1.79 1.97 2b3iA7 LYS 59 HG2 0.06 -0.00 -0.10 -0.04 1.46 1.37 2b3iA7 LYS 59 HG3 0.04 0.02 -0.05 -0.04 1.46 1.44 2b3iA7 LYS 59 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 2b3iA7 LYS 59 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2b3iA7 LYS 59 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2b3iA7 LYS 59 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2b3iA7 LEU 60 H 0.08 0.26 -0.21 -0.55 8.37 7.96 2b3iA7 LEU 60 HA 0.20 0.31 0.47 -0.75 4.35 4.57 2b3iA7 LEU 60 HB2 0.05 -0.03 0.10 -0.04 1.64 1.71 2b3iA7 LEU 60 HB3 0.06 0.00 -0.00 -0.04 1.64 1.66 2b3iA7 LEU 60 HG 0.06 -0.06 -0.07 -0.04 1.64 1.53 2b3iA7 LEU 60 HD13 0.03 0.04 0.05 -0.04 0.93 1.01 2b3iA7 LEU 60 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2b3iA7 ALA 61 H 0.38 0.21 0.25 -0.55 8.40 8.70 2b3iA7 ALA 61 HA -0.05 0.09 0.85 -0.75 4.34 4.47 2b3iA7 ALA 61 HB3 -0.64 0.03 0.10 -0.04 1.41 0.86 2b3iA7 ILE 62 H -0.01 0.20 0.12 -0.55 8.25 8.01 2b3iA7 ILE 62 HA 0.07 0.01 0.42 -0.75 4.18 3.93 2b3iA7 ILE 62 HB 0.02 0.03 0.06 -0.04 1.89 1.96 2b3iA7 ILE 62 HG12 0.02 0.01 -0.04 -0.04 1.49 1.43 2b3iA7 ILE 62 HG13 0.03 0.02 -0.14 -0.04 1.21 1.08 2b3iA7 ILE 62 HG23 -0.00 -0.02 0.06 -0.04 0.93 0.93 2b3iA7 ILE 62 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.81 2b3iA7 ALA 63 H -0.04 0.01 -0.05 -0.55 8.40 7.77 2b3iA7 ALA 63 HA -0.02 0.07 0.32 -0.75 4.34 3.96 2b3iA7 ALA 63 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 2b3iA7 PRO 64 HA 0.06 -0.01 0.56 -0.51 4.44 4.54 2b3iA7 PRO 64 HB2 0.04 0.05 0.02 -0.04 2.28 2.35 2b3iA7 PRO 64 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 2b3iA7 PRO 64 HG2 0.02 -0.02 0.11 -0.04 2.03 2.11 2b3iA7 PRO 64 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 2b3iA7 PRO 64 HD2 0.01 0.00 0.19 -0.04 3.68 3.84 2b3iA7 PRO 64 HD3 0.02 0.12 0.02 -0.04 3.65 3.77 2b3iA7 GLY 65 H 0.05 0.05 0.07 -0.55 8.43 8.06 2b3iA7 GLY 65 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 2b3iA7 GLY 65 HA3 0.01 0.08 0.42 -0.51 4.01 4.00 2b3iA7 SER 66 H 0.01 0.27 -0.04 -0.55 8.46 8.15 2b3iA7 SER 66 HA 0.09 -0.09 0.64 -0.75 4.49 4.38 2b3iA7 SER 66 HB2 0.04 0.02 0.05 -0.04 3.95 4.01 2b3iA7 SER 66 HB3 0.05 -0.01 0.01 -0.04 3.93 3.94 2b3iA7 PHE 67 H 0.34 0.03 0.17 -0.55 8.34 8.32 2b3iA7 PHE 67 HA -0.02 0.02 0.39 -0.75 4.62 4.25 2b3iA7 PHE 67 HB2 -0.23 0.17 0.17 -0.04 3.15 3.23 2b3iA7 PHE 67 HB3 -0.86 0.03 0.12 -0.04 3.06 2.32 2b3iA7 PHE 67 HD2 -0.17 -0.05 -0.03 -0.04 7.28 6.99 2b3iA7 PHE 67 HE2 0.04 0.04 -0.03 -0.04 7.38 7.38 2b3iA7 PHE 67 HZ 0.05 -0.05 -0.07 -0.04 7.32 7.21 2b3iA7 TYR 68 H -0.09 0.35 0.24 -0.55 8.29 8.23 2b3iA7 TYR 68 HA 0.10 0.08 0.38 -0.75 4.56 4.37 2b3iA7 TYR 68 HB2 0.08 -0.01 0.18 -0.04 3.06 3.27 2b3iA7 TYR 68 HB3 0.08 0.23 0.03 -0.04 2.98 3.28 2b3iA7 TYR 68 HD2 0.11 0.09 -0.41 -0.04 7.15 6.90 2b3iA7 TYR 68 HE2 0.03 -0.01 -0.10 -0.04 6.85 6.73 2b3iA7 SER 69 H 0.28 0.17 0.18 -0.55 8.46 8.54 2b3iA7 SER 69 HA 0.36 0.28 1.10 -0.75 4.49 5.47 2b3iA7 SER 69 HB2 0.11 -0.07 -0.04 -0.04 3.95 3.91 2b3iA7 SER 69 HB3 0.11 0.00 -0.01 -0.04 3.93 4.00 2b3iA7 VAL 70 H 0.15 0.31 0.12 -0.55 8.24 8.27 2b3iA7 VAL 70 HA 0.07 0.07 0.54 -0.75 4.13 4.05 2b3iA7 VAL 70 HB 0.05 -0.00 -0.08 -0.04 2.12 2.06 2b3iA7 VAL 70 HG13 0.07 0.01 -0.03 -0.04 0.97 0.98 2b3iA7 VAL 70 HG23 0.26 -0.00 -0.15 -0.04 0.95 1.02 2b3iA7 THR 71 H 0.01 0.18 0.12 -0.55 8.28 8.05 2b3iA7 THR 71 HA -0.01 0.11 1.01 -0.75 4.39 4.75 2b3iA7 THR 71 HB -0.00 -0.06 0.15 -0.04 4.32 4.36 2b3iA7 THR 71 HG23 -0.01 0.09 -0.13 -0.04 1.22 1.13 2b3iA7 LEU 72 H -0.06 0.34 0.24 -0.55 8.37 8.34 2b3iA7 LEU 72 HA -0.09 0.12 0.75 -0.75 4.35 4.38 2b3iA7 LEU 72 HB2 -0.20 0.05 -0.10 -0.04 1.64 1.35 2b3iA7 LEU 72 HB3 -0.33 -0.06 -0.03 -0.04 1.64 1.18 2b3iA7 LEU 72 HG -0.39 0.02 -0.18 -0.04 1.64 1.05 2b3iA7 LEU 72 HD13 -0.25 -0.02 -0.14 -0.04 0.93 0.48 2b3iA7 LEU 72 HD23 -0.04 0.00 -0.38 -0.04 0.89 0.43 2b3iA7 GLY 73 H -0.05 0.07 0.05 -0.55 8.43 7.96 2b3iA7 GLY 73 HA2 -0.02 -0.13 0.71 -0.51 4.01 4.07 2b3iA7 GLY 73 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 2b3iA7 THR 74 H 0.05 0.04 0.09 -0.55 8.28 7.91 2b3iA7 THR 74 HA 0.05 0.09 0.39 -0.75 4.39 4.17 2b3iA7 THR 74 HB 0.18 -0.14 0.02 -0.04 4.32 4.35 2b3iA7 THR 74 HG23 0.06 -0.01 -0.12 -0.04 1.22 1.11 2b3iA7 PRO 75 HA 0.09 0.33 0.74 -0.51 4.44 5.09 2b3iA7 PRO 75 HB2 0.04 -0.04 0.07 -0.04 2.28 2.30 2b3iA7 PRO 75 HB3 0.04 0.03 0.24 -0.04 2.02 2.29 2b3iA7 PRO 75 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 2b3iA7 PRO 75 HG3 0.02 0.01 0.13 -0.04 2.03 2.16 2b3iA7 PRO 75 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 2b3iA7 PRO 75 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 2b3iA7 GLY 76 H 0.10 0.12 0.22 -0.55 8.43 8.33 2b3iA7 GLY 76 HA2 0.05 -0.01 0.32 -0.51 4.01 3.85 2b3iA7 GLY 76 HA3 0.02 0.24 0.79 -0.51 4.01 4.55 2b3iA7 THR 77 H 0.03 0.18 0.17 -0.55 8.28 8.11 2b3iA7 THR 77 HA 0.21 0.25 1.08 -0.75 4.39 5.17 2b3iA7 THR 77 HB 0.05 -0.01 0.16 -0.04 4.32 4.47 2b3iA7 THR 77 HG23 0.09 0.02 -0.17 -0.04 1.22 1.12 2b3iA7 TYR 78 H 0.47 1.16 0.42 -0.55 8.29 9.79 2b3iA7 TYR 78 HA 0.10 0.13 0.83 -0.75 4.56 4.87 2b3iA7 TYR 78 HB2 0.15 0.06 0.15 -0.04 3.06 3.37 2b3iA7 TYR 78 HB3 0.20 -0.03 -0.09 -0.04 2.98 3.02 2b3iA7 TYR 78 HD2 -0.09 0.04 -0.16 -0.04 7.15 6.89 2b3iA7 TYR 78 HE2 -0.08 0.06 -0.23 -0.04 6.85 6.55 2b3iA7 SER 79 H 0.21 0.30 0.30 -0.55 8.46 8.72 2b3iA7 SER 79 HA 0.22 0.31 1.16 -0.75 4.49 5.42 2b3iA7 SER 79 HB2 0.07 0.06 0.13 -0.04 3.95 4.17 2b3iA7 SER 79 HB3 0.07 0.03 0.08 -0.04 3.93 4.07 2b3iA7 PHE 80 H -0.32 0.51 0.27 -0.55 8.34 8.25 2b3iA7 PHE 80 HA -0.09 -0.05 0.77 -0.75 4.62 4.49 2b3iA7 PHE 80 HB2 -0.54 0.03 -0.12 -0.04 3.15 2.47 2b3iA7 PHE 80 HB3 -0.33 -0.03 -0.28 -0.04 3.06 2.38 2b3iA7 PHE 80 HD2 -0.45 -0.06 -0.44 -0.04 7.28 6.29 2b3iA7 PHE 80 HE2 -0.68 -0.01 -0.37 -0.04 7.38 6.28 2b3iA7 PHE 80 HZ -0.14 0.15 -0.13 -0.04 7.32 7.16 2b3iA7 TYR 81 H -0.26 0.54 0.20 -0.55 8.29 8.22 2b3iA7 TYR 81 HA 0.11 0.15 0.58 -0.75 4.56 4.65 2b3iA7 TYR 81 HB2 0.06 0.06 0.11 -0.04 3.06 3.24 2b3iA7 TYR 81 HB3 -0.00 0.08 -0.14 -0.04 2.98 2.88 2b3iA7 TYR 81 HD2 0.05 0.07 -0.55 -0.04 7.15 6.68 2b3iA7 TYR 81 HE2 0.05 -0.04 -0.17 -0.04 6.85 6.64 2b3iA7 CYS 82 H 0.41 0.44 0.18 -0.55 8.50 8.98 2b3iA7 CYS 82 HA 0.25 0.07 0.61 -0.75 4.58 4.77 2b3iA7 CYS 82 HB2 0.16 0.16 0.07 -0.04 2.97 3.32 2b3iA7 CYS 82 HB3 0.17 -0.16 -0.21 -0.04 2.97 2.73 2b3iA7 THR 83 H 0.09 0.08 0.03 -0.55 8.28 7.93 2b3iA7 THR 83 HA 0.19 0.17 0.49 -0.75 4.39 4.48 2b3iA7 THR 83 HB 0.06 -0.06 0.05 -0.04 4.32 4.33 2b3iA7 THR 83 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 2b3iA7 PRO 84 HA -0.11 0.15 0.53 -0.51 4.44 4.50 2b3iA7 PRO 84 HB2 -0.59 0.13 -0.08 -0.04 2.28 1.71 2b3iA7 PRO 84 HB3 -0.21 0.04 0.01 -0.04 2.02 1.83 2b3iA7 PRO 84 HG2 -0.56 0.20 -0.02 -0.04 2.03 1.61 2b3iA7 PRO 84 HG3 -0.20 0.05 -0.14 -0.04 2.03 1.70 2b3iA7 PRO 84 HD2 -0.05 -0.05 0.07 -0.04 3.68 3.60 2b3iA7 PRO 84 HD3 -0.04 0.10 0.07 -0.04 3.65 3.74 2b3iA7 HIS 85 H -0.21 0.13 -0.19 -0.55 8.41 7.59 2b3iA7 HIS 85 HA -0.01 0.12 0.66 -0.75 4.63 4.65 2b3iA7 HIS 85 HB2 -0.02 -0.03 0.11 -0.04 3.26 3.28 2b3iA7 HIS 85 HB3 -0.01 0.11 0.12 -0.04 3.20 3.37 2b3iA7 HIS 85 HD2 -0.19 -0.13 0.03 -0.04 6.97 6.63 2b3iA7 HIS 85 HE1 -0.12 0.05 -0.01 -0.04 7.75 7.63 2b3iA7 ARG 86 H 0.02 0.43 -0.80 -0.55 8.46 7.56 2b3iA7 ARG 86 HA 0.07 0.16 0.57 -0.75 4.34 4.39 2b3iA7 ARG 86 HB2 -0.07 -0.05 0.04 -0.04 1.90 1.79 2b3iA7 ARG 86 HB3 0.03 0.25 0.02 -0.04 1.80 2.06 2b3iA7 ARG 86 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 2b3iA7 ARG 86 HG3 -0.02 -0.05 -0.21 -0.04 1.67 1.34 2b3iA7 ARG 86 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 2b3iA7 ARG 86 HD3 -0.01 0.19 0.09 -0.04 3.22 3.45 2b3iA7 GLY 87 H 0.02 0.14 0.03 -0.55 8.43 8.07 2b3iA7 GLY 87 HA2 -0.00 0.20 0.72 -0.51 4.01 4.42 2b3iA7 GLY 87 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 2b3iA7 ALA 88 H 0.06 -0.03 -0.20 -0.55 8.40 7.69 2b3iA7 ALA 88 HA 0.03 0.09 0.40 -0.75 4.34 4.11 2b3iA7 ALA 88 HB3 0.08 0.03 0.06 -0.04 1.41 1.55 2b3iA7 GLY 89 H 0.04 -0.02 -0.89 -0.55 8.43 7.01 2b3iA7 GLY 89 HA2 0.02 0.02 0.17 -0.51 4.01 3.72 2b3iA7 GLY 89 HA3 0.02 0.11 0.53 -0.51 4.01 4.16 2b3iA7 MET 90 H 0.08 0.23 0.02 -0.55 8.47 8.26 2b3iA7 MET 90 HA 0.06 0.17 1.13 -0.75 4.52 5.13 2b3iA7 MET 90 HB2 0.02 0.39 0.04 -0.04 2.15 2.55 2b3iA7 MET 90 HB3 0.12 0.13 0.27 -0.04 2.03 2.51 2b3iA7 MET 90 HG2 -0.29 -0.10 -0.04 -0.04 2.63 2.16 2b3iA7 MET 90 HG3 -0.10 -0.20 0.00 -0.04 2.56 2.22 2b3iA7 MET 90 HE3 -0.87 0.02 -0.26 -0.04 2.10 0.94 2b3iA7 VAL 91 H 0.07 0.21 0.04 -0.55 8.24 8.01 2b3iA7 VAL 91 HA 0.03 0.21 1.04 -0.75 4.13 4.65 2b3iA7 VAL 91 HB -0.05 0.01 0.05 -0.04 2.12 2.08 2b3iA7 VAL 91 HG13 -0.06 0.06 0.25 -0.04 0.97 1.17 2b3iA7 VAL 91 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 2b3iA7 GLY 92 H -0.61 0.37 0.32 -0.55 8.43 7.96 2b3iA7 GLY 92 HA2 -0.22 0.29 0.63 -0.51 4.01 4.19 2b3iA7 GLY 92 HA3 -0.89 0.03 0.34 -0.51 4.01 2.98 2b3iA7 THR 93 H 0.11 0.51 0.34 -0.55 8.28 8.69 2b3iA7 THR 93 HA 0.27 0.26 0.85 -0.75 4.39 5.01 2b3iA7 THR 93 HB 0.07 -0.09 0.03 -0.04 4.32 4.29 2b3iA7 THR 93 HG23 0.10 -0.03 -0.01 -0.04 1.22 1.24 2b3iA7 ILE 94 H 0.28 0.52 0.30 -0.55 8.25 8.80 2b3iA7 ILE 94 HA 0.11 0.30 0.78 -0.75 4.18 4.62 2b3iA7 ILE 94 HB 0.17 -0.07 -0.05 -0.04 1.89 1.89 2b3iA7 ILE 94 HG12 0.05 0.06 -0.00 -0.04 1.49 1.55 2b3iA7 ILE 94 HG13 0.27 -0.05 -0.81 -0.04 1.21 0.58 2b3iA7 ILE 94 HG23 -0.06 -0.02 -0.28 -0.04 0.93 0.53 2b3iA7 ILE 94 HD13 -0.11 -0.02 -0.22 -0.04 0.88 0.49 2b3iA7 THR 95 H 0.06 0.52 0.40 -0.55 8.28 8.71 2b3iA7 THR 95 HA 0.14 0.31 1.12 -0.75 4.39 5.21 2b3iA7 THR 95 HB 0.05 -0.06 0.24 -0.04 4.32 4.50 2b3iA7 THR 95 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.16 2b3iA7 VAL 96 H 0.10 0.43 0.19 -0.55 8.24 8.41 2b3iA7 VAL 96 HA 0.00 0.20 0.51 -0.75 4.13 4.09 2b3iA7 VAL 96 HB 0.10 0.13 0.10 -0.04 2.12 2.41 2b3iA7 VAL 96 HG13 0.02 -0.11 -0.40 -0.04 0.97 0.43 2b3iA7 VAL 96 HG23 -0.16 -0.02 -0.46 -0.04 0.95 0.27 2b3iA7 GLU 97 H 0.02 0.63 0.10 -0.55 8.60 8.80 2b3iA7 GLU 97 HA 0.03 0.13 0.51 -0.75 4.29 4.21 2b3iA7 GLU 97 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2b3iA7 GLU 97 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 2b3iA7 GLU 97 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 2b3iA7 GLU 97 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.28