============================================================================= 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 -5.817 18.957 3.846 -99.200 -91.000 TYR 16 0.840 0.209 3.195 2.640 -99.200 -91.000 PHE 31 1.000 -2.157 -1.093 -2.623 -99.200 -91.000 HIS 39 0.900 -0.337 9.735 -0.526 -99.200 -91.000 PHE 43 1.000 3.629 -4.070 -1.751 -99.200 -91.000 PHE 67 1.000 -0.210 5.292 -6.452 -99.200 -91.000 TYR 68 0.840 -0.108 0.432 -8.607 -99.200 -91.000 TYR 78 0.840 1.971 -10.705 0.626 -99.200 -91.000 PHE 80 1.000 0.768 -2.212 2.909 -99.200 -91.000 TYR 81 0.840 8.458 1.245 2.750 -99.200 -91.000 HIS 85 0.900 2.740 12.056 1.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b3iA8 ALA 1 HA -0.01 -0.20 0.27 -0.75 4.34 3.65 2b3iA8 ALA 1 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2b3iA8 SER 2 H -0.01 -0.10 0.20 -0.55 8.46 8.00 2b3iA8 SER 2 HA -0.01 -0.07 0.46 -0.75 4.49 4.11 2b3iA8 SER 2 HB2 -0.01 0.27 0.23 -0.04 3.95 4.40 2b3iA8 SER 2 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 2b3iA8 VAL 3 H -0.03 0.35 0.26 -0.55 8.24 8.27 2b3iA8 VAL 3 HA -0.04 0.25 0.92 -0.75 4.13 4.50 2b3iA8 VAL 3 HB -0.06 -0.01 0.21 -0.04 2.12 2.22 2b3iA8 VAL 3 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.77 2b3iA8 VAL 3 HG23 -0.07 0.04 0.02 -0.04 0.95 0.91 2b3iA8 GLN 4 H -0.10 0.31 0.26 -0.55 8.47 8.40 2b3iA8 GLN 4 HA -0.22 0.07 0.79 -0.75 4.36 4.24 2b3iA8 GLN 4 HB2 -0.11 -0.02 -0.19 -0.04 2.15 1.79 2b3iA8 GLN 4 HB3 -0.07 0.02 -0.16 -0.04 2.02 1.76 2b3iA8 GLN 4 HG2 -0.06 -0.06 -0.02 -0.04 2.40 2.22 2b3iA8 GLN 4 HG3 -0.07 0.03 -0.12 -0.04 2.39 2.19 2b3iA8 GLN 4 HE21 -0.04 -0.00 -0.11 -0.04 6.97 6.77 2b3iA8 GLN 4 HE22 -0.03 0.00 -0.08 -0.04 7.69 7.54 2b3iA8 ILE 5 H -0.47 0.49 0.04 -0.55 8.25 7.76 2b3iA8 ILE 5 HA -0.18 0.27 1.05 -0.75 4.18 4.58 2b3iA8 ILE 5 HB -1.71 0.07 0.13 -0.04 1.89 0.34 2b3iA8 ILE 5 HG12 -0.46 -0.09 -0.43 -0.04 1.49 0.47 2b3iA8 ILE 5 HG13 -0.54 -0.06 -0.18 -0.04 1.21 0.38 2b3iA8 ILE 5 HG23 0.14 0.00 -0.22 -0.04 0.93 0.81 2b3iA8 ILE 5 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2b3iA8 LYS 6 H -0.05 0.89 0.40 -0.55 8.42 9.10 2b3iA8 LYS 6 HA -0.06 0.11 0.84 -0.75 4.32 4.46 2b3iA8 LYS 6 HB2 -0.04 0.09 0.14 -0.04 1.87 2.02 2b3iA8 LYS 6 HB3 -0.06 0.05 -0.02 -0.04 1.79 1.73 2b3iA8 LYS 6 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 2b3iA8 LYS 6 HG3 -0.05 -0.07 -0.14 -0.04 1.46 1.15 2b3iA8 LYS 6 HD2 -0.04 0.01 -0.06 -0.04 1.69 1.56 2b3iA8 LYS 6 HD3 -0.04 0.00 -0.06 -0.04 1.68 1.54 2b3iA8 LYS 6 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 2b3iA8 LYS 6 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.79 2b3iA8 MET 7 H -0.14 0.33 0.36 -0.55 8.47 8.48 2b3iA8 MET 7 HA -0.34 0.18 0.98 -0.75 4.52 4.59 2b3iA8 MET 7 HB2 -0.42 -0.12 0.27 -0.04 2.15 1.83 2b3iA8 MET 7 HB3 -0.94 0.07 -0.02 -0.04 2.03 1.11 2b3iA8 MET 7 HG2 -0.65 0.03 -0.15 -0.04 2.63 1.82 2b3iA8 MET 7 HG3 -0.11 0.04 -0.34 -0.04 2.56 2.11 2b3iA8 MET 7 HE3 0.14 -0.00 -0.28 -0.04 2.10 1.92 2b3iA8 GLY 8 H -0.13 0.75 0.20 -0.55 8.43 8.71 2b3iA8 GLY 8 HA2 -0.03 -0.03 0.54 -0.51 4.01 3.98 2b3iA8 GLY 8 HA3 -0.09 0.09 0.79 -0.51 4.01 4.29 2b3iA8 THR 9 H -0.02 0.50 0.18 -0.55 8.28 8.39 2b3iA8 THR 9 HA -0.03 0.22 0.91 -0.75 4.39 4.73 2b3iA8 THR 9 HB -0.00 -0.14 0.07 -0.04 4.32 4.20 2b3iA8 THR 9 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 2b3iA8 ASP 10 H -0.03 0.22 0.12 -0.55 8.40 8.16 2b3iA8 ASP 10 HA -0.08 0.12 0.32 -0.75 4.63 4.23 2b3iA8 ASP 10 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 2b3iA8 ASP 10 HB3 -0.02 0.03 -0.04 -0.04 2.70 2.63 2b3iA8 LYS 11 H -0.00 -0.01 -0.66 -0.55 8.42 7.19 2b3iA8 LYS 11 HA 0.05 0.20 0.62 -0.75 4.32 4.44 2b3iA8 LYS 11 HB2 0.02 -0.05 0.05 -0.04 1.87 1.85 2b3iA8 LYS 11 HB3 0.04 0.07 0.16 -0.04 1.79 2.01 2b3iA8 LYS 11 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 2b3iA8 LYS 11 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.33 2b3iA8 LYS 11 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2b3iA8 LYS 11 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 2b3iA8 LYS 11 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.94 2b3iA8 LYS 11 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2b3iA8 TYR 12 H -0.04 0.29 -0.75 -0.55 8.29 7.24 2b3iA8 TYR 12 HA -0.02 0.00 0.20 -0.75 4.56 3.99 2b3iA8 TYR 12 HB2 -0.01 -0.04 -0.40 -0.04 3.06 2.57 2b3iA8 TYR 12 HB3 -0.02 0.04 0.15 -0.04 2.98 3.11 2b3iA8 TYR 12 HD2 -0.02 0.01 0.03 -0.04 7.15 7.14 2b3iA8 TYR 12 HE2 -0.02 -0.02 0.03 -0.04 6.85 6.81 2b3iA8 ALA 13 H 0.04 -0.07 -0.81 -0.55 8.40 7.01 2b3iA8 ALA 13 HA 0.05 0.28 0.87 -0.75 4.34 4.79 2b3iA8 ALA 13 HB3 0.03 -0.03 -0.01 -0.04 1.41 1.36 2b3iA8 PRO 14 HA 0.05 0.03 0.48 -0.51 4.44 4.49 2b3iA8 PRO 14 HB2 0.02 0.02 0.15 -0.04 2.28 2.43 2b3iA8 PRO 14 HB3 -0.34 0.20 0.12 -0.04 2.02 1.96 2b3iA8 PRO 14 HG2 0.02 -0.02 0.14 -0.04 2.03 2.13 2b3iA8 PRO 14 HG3 -0.12 0.02 0.11 -0.04 2.03 2.00 2b3iA8 PRO 14 HD2 0.03 0.11 0.18 -0.04 3.68 3.96 2b3iA8 PRO 14 HD3 0.03 0.40 0.30 -0.04 3.65 4.33 2b3iA8 LEU 15 H 0.02 0.27 0.30 -0.55 8.37 8.41 2b3iA8 LEU 15 HA 0.10 0.15 0.80 -0.75 4.35 4.65 2b3iA8 LEU 15 HB2 0.09 -0.01 0.14 -0.04 1.64 1.82 2b3iA8 LEU 15 HB3 0.07 0.24 -0.18 -0.04 1.64 1.73 2b3iA8 LEU 15 HG 0.03 -0.03 -0.10 -0.04 1.64 1.49 2b3iA8 LEU 15 HD13 0.05 0.02 -0.27 -0.04 0.93 0.69 2b3iA8 LEU 15 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2b3iA8 TYR 16 H 0.27 0.12 0.10 -0.55 8.29 8.23 2b3iA8 TYR 16 HA 0.05 0.15 0.62 -0.75 4.56 4.63 2b3iA8 TYR 16 HB2 0.08 0.20 -0.09 -0.04 3.06 3.22 2b3iA8 TYR 16 HB3 0.13 0.07 -0.23 -0.04 2.98 2.91 2b3iA8 TYR 16 HD2 0.14 -0.00 -0.46 -0.04 7.15 6.78 2b3iA8 TYR 16 HE2 0.13 -0.04 -0.41 -0.04 6.85 6.49 2b3iA8 GLU 17 H 0.10 0.86 0.30 -0.55 8.60 9.31 2b3iA8 GLU 17 HA 0.07 -0.10 0.65 -0.75 4.29 4.16 2b3iA8 GLU 17 HB2 0.02 0.06 -0.28 -0.04 2.09 1.85 2b3iA8 GLU 17 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2b3iA8 GLU 17 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 2b3iA8 GLU 17 HG3 0.03 -0.08 0.15 -0.04 2.34 2.40 2b3iA8 PRO 18 HA 0.03 0.01 0.48 -0.51 4.44 4.45 2b3iA8 PRO 18 HB2 0.02 0.12 0.14 -0.04 2.28 2.52 2b3iA8 PRO 18 HB3 0.01 -0.03 0.19 -0.04 2.02 2.14 2b3iA8 PRO 18 HG2 0.00 0.16 0.20 -0.04 2.03 2.35 2b3iA8 PRO 18 HG3 -0.01 -0.02 0.19 -0.04 2.03 2.15 2b3iA8 PRO 18 HD2 -0.02 0.13 0.35 -0.04 3.68 4.10 2b3iA8 PRO 18 HD3 -0.03 0.09 0.43 -0.04 3.65 4.10 2b3iA8 LYS 19 H 0.04 0.08 0.21 -0.55 8.42 8.20 2b3iA8 LYS 19 HA 0.08 0.25 0.41 -0.75 4.32 4.31 2b3iA8 LYS 19 HB2 0.04 0.01 0.21 -0.04 1.87 2.09 2b3iA8 LYS 19 HB3 0.02 -0.08 0.10 -0.04 1.79 1.79 2b3iA8 LYS 19 HG2 0.01 0.05 0.09 -0.04 1.46 1.56 2b3iA8 LYS 19 HG3 0.04 0.03 0.10 -0.04 1.46 1.59 2b3iA8 LYS 19 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 2b3iA8 LYS 19 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 2b3iA8 LYS 19 HE2 0.01 0.01 -0.02 -0.04 2.99 2.94 2b3iA8 LYS 19 HE3 0.01 0.01 0.00 -0.04 2.99 2.98 2b3iA8 ALA 20 H 0.03 0.05 -0.23 -0.55 8.40 7.69 2b3iA8 ALA 20 HA 0.02 0.18 0.94 -0.75 4.34 4.72 2b3iA8 ALA 20 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.29 2b3iA8 LEU 21 H 0.06 0.27 0.13 -0.55 8.37 8.29 2b3iA8 LEU 21 HA 0.02 0.11 0.81 -0.75 4.35 4.53 2b3iA8 LEU 21 HB2 0.01 0.12 -0.00 -0.04 1.64 1.73 2b3iA8 LEU 21 HB3 0.08 0.18 0.10 -0.04 1.64 1.95 2b3iA8 LEU 21 HG 0.01 -0.12 -0.28 -0.04 1.64 1.21 2b3iA8 LEU 21 HD13 -0.02 0.04 0.10 -0.04 0.93 1.02 2b3iA8 LEU 21 HD23 -0.10 0.00 -0.12 -0.04 0.89 0.63 2b3iA8 SER 22 H 0.01 0.29 0.23 -0.55 8.46 8.44 2b3iA8 SER 22 HA 0.03 0.03 1.15 -0.75 4.49 4.96 2b3iA8 SER 22 HB2 0.02 -0.02 -0.09 -0.04 3.95 3.82 2b3iA8 SER 22 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 2b3iA8 ILE 23 H 0.02 0.51 0.32 -0.55 8.25 8.55 2b3iA8 ILE 23 HA -0.00 0.19 0.64 -0.75 4.18 4.25 2b3iA8 ILE 23 HB -0.02 -0.16 0.21 -0.04 1.89 1.87 2b3iA8 ILE 23 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.30 2b3iA8 ILE 23 HG13 -0.03 -0.09 -0.12 -0.04 1.21 0.94 2b3iA8 ILE 23 HG23 -0.02 0.01 -0.25 -0.04 0.93 0.63 2b3iA8 ILE 23 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 2b3iA8 SER 24 H -0.01 0.18 0.17 -0.55 8.46 8.26 2b3iA8 SER 24 HA 0.01 0.01 0.81 -0.75 4.49 4.56 2b3iA8 SER 24 HB2 0.00 0.05 -0.09 -0.04 3.95 3.87 2b3iA8 SER 24 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 2b3iA8 ALA 25 H 0.01 0.16 -0.02 -0.55 8.40 8.01 2b3iA8 ALA 25 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2b3iA8 ALA 25 HB3 0.02 0.04 -0.02 -0.04 1.41 1.40 2b3iA8 GLY 26 H -0.01 0.18 0.18 -0.55 8.43 8.23 2b3iA8 GLY 26 HA2 -0.01 0.15 0.43 -0.51 4.01 4.08 2b3iA8 GLY 26 HA3 -0.00 0.14 0.86 -0.51 4.01 4.49 2b3iA8 ASP 27 H -0.02 0.33 0.09 -0.55 8.40 8.25 2b3iA8 ASP 27 HA -0.01 0.13 0.61 -0.75 4.63 4.61 2b3iA8 ASP 27 HB2 -0.02 0.11 0.19 -0.04 2.71 2.95 2b3iA8 ASP 27 HB3 -0.02 0.02 0.24 -0.04 2.70 2.90 2b3iA8 THR 28 H -0.01 0.03 0.32 -0.55 8.28 8.06 2b3iA8 THR 28 HA -0.00 0.25 1.08 -0.75 4.39 4.97 2b3iA8 THR 28 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 2b3iA8 THR 28 HG23 0.04 -0.03 -0.34 -0.04 1.22 0.84 2b3iA8 VAL 29 H 0.05 0.70 0.26 -0.55 8.24 8.70 2b3iA8 VAL 29 HA -0.08 0.15 0.81 -0.75 4.13 4.27 2b3iA8 VAL 29 HB 0.11 0.00 0.06 -0.04 2.12 2.25 2b3iA8 VAL 29 HG13 -0.28 0.05 -0.22 -0.04 0.97 0.48 2b3iA8 VAL 29 HG23 -0.05 -0.03 -0.34 -0.04 0.95 0.50 2b3iA8 GLU 30 H -0.09 0.77 0.31 -0.55 8.60 9.04 2b3iA8 GLU 30 HA 0.15 0.10 0.73 -0.75 4.29 4.52 2b3iA8 GLU 30 HB2 -0.02 0.14 0.12 -0.04 2.09 2.30 2b3iA8 GLU 30 HB3 -0.05 -0.07 -0.02 -0.04 1.99 1.81 2b3iA8 GLU 30 HG2 0.08 -0.02 -0.10 -0.04 2.34 2.26 2b3iA8 GLU 30 HG3 0.07 -0.07 -0.08 -0.04 2.34 2.22 2b3iA8 PHE 31 H 0.14 0.31 0.19 -0.55 8.34 8.43 2b3iA8 PHE 31 HA -0.07 0.26 0.91 -0.75 4.62 4.97 2b3iA8 PHE 31 HB2 -0.34 0.03 0.15 -0.04 3.15 2.95 2b3iA8 PHE 31 HB3 -0.27 -0.03 -0.02 -0.04 3.06 2.70 2b3iA8 PHE 31 HD2 -0.11 0.03 -0.18 -0.04 7.28 6.98 2b3iA8 PHE 31 HE2 -0.34 0.01 -0.14 -0.04 7.38 6.87 2b3iA8 PHE 31 HZ -0.51 -0.06 -0.18 -0.04 7.32 6.53 2b3iA8 VAL 32 H 0.02 0.69 0.29 -0.55 8.24 8.69 2b3iA8 VAL 32 HA 0.08 -0.10 0.93 -0.75 4.13 4.28 2b3iA8 VAL 32 HB 0.00 -0.00 -0.17 -0.04 2.12 1.91 2b3iA8 VAL 32 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.75 2b3iA8 VAL 32 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.85 2b3iA8 MET 33 H -0.03 0.12 0.03 -0.55 8.47 8.05 2b3iA8 MET 33 HA -0.13 0.15 0.93 -0.75 4.52 4.71 2b3iA8 MET 33 HB2 -0.10 -0.07 0.06 -0.04 2.15 2.00 2b3iA8 MET 33 HB3 -0.01 0.08 -0.14 -0.04 2.03 1.92 2b3iA8 MET 33 HG2 0.05 0.09 -0.07 -0.04 2.63 2.66 2b3iA8 MET 33 HG3 0.28 -0.08 -0.17 -0.04 2.56 2.55 2b3iA8 MET 33 HE3 0.08 0.01 -0.16 -0.04 2.10 2.00 2b3iA8 ASN 34 H -0.17 0.32 0.17 -0.55 8.53 8.30 2b3iA8 ASN 34 HA -0.07 0.01 0.35 -0.75 4.76 4.30 2b3iA8 ASN 34 HB2 -0.12 0.16 -0.41 -0.04 2.88 2.46 2b3iA8 ASN 34 HB3 -0.09 -0.09 -0.33 -0.04 2.79 2.24 2b3iA8 ASN 34 HD21 -0.06 -0.12 -0.33 -0.04 7.03 6.48 2b3iA8 ASN 34 HD22 -0.05 -0.09 -0.07 -0.04 7.74 7.49 2b3iA8 LYS 35 H -0.09 0.52 0.16 -0.55 8.42 8.46 2b3iA8 LYS 35 HA -0.01 0.09 0.30 -0.75 4.32 3.95 2b3iA8 LYS 35 HB2 -0.18 -0.15 0.13 -0.04 1.87 1.63 2b3iA8 LYS 35 HB3 -0.14 0.20 -0.10 -0.04 1.79 1.72 2b3iA8 LYS 35 HG2 -0.10 -0.02 -0.32 -0.04 1.46 0.98 2b3iA8 LYS 35 HG3 -0.29 -0.02 -0.15 -0.04 1.46 0.96 2b3iA8 LYS 35 HD2 -0.11 -0.04 -0.63 -0.04 1.69 0.87 2b3iA8 LYS 35 HD3 -0.12 0.01 -0.73 -0.04 1.68 0.80 2b3iA8 LYS 35 HE2 -0.22 0.04 -0.10 -0.04 2.99 2.67 2b3iA8 LYS 35 HE3 -0.14 -0.05 -0.13 -0.04 2.99 2.63 2b3iA8 VAL 36 H -0.03 0.12 0.07 -0.55 8.24 7.85 2b3iA8 VAL 36 HA -0.01 0.04 0.32 -0.75 4.13 3.72 2b3iA8 VAL 36 HB -0.07 0.07 0.00 -0.04 2.12 2.08 2b3iA8 VAL 36 HG13 -0.16 0.03 0.05 -0.04 0.97 0.85 2b3iA8 VAL 36 HG23 0.01 0.03 -0.37 -0.04 0.95 0.58 2b3iA8 GLY 37 H 0.06 -0.06 -0.24 -0.55 8.43 7.64 2b3iA8 GLY 37 HA2 -0.60 0.34 0.42 -0.51 4.01 3.66 2b3iA8 GLY 37 HA3 0.12 -0.04 0.14 -0.51 4.01 3.72 2b3iA8 PRO 38 HA 0.10 0.09 0.30 -0.51 4.44 4.41 2b3iA8 PRO 38 HB2 0.06 0.05 -0.12 -0.04 2.28 2.23 2b3iA8 PRO 38 HB3 0.03 0.08 -0.05 -0.04 2.02 2.05 2b3iA8 PRO 38 HG2 0.02 0.01 -0.05 -0.04 2.03 1.96 2b3iA8 PRO 38 HG3 0.02 -0.01 -0.01 -0.04 2.03 2.00 2b3iA8 PRO 38 HD2 0.03 0.05 0.16 -0.04 3.68 3.88 2b3iA8 PRO 38 HD3 0.03 0.08 0.25 -0.04 3.65 3.97 2b3iA8 HIS 39 H 0.27 0.24 0.12 -0.55 8.41 8.50 2b3iA8 HIS 39 HA 0.06 0.26 0.81 -0.75 4.63 5.00 2b3iA8 HIS 39 HB2 0.34 -0.06 -0.03 -0.04 3.26 3.48 2b3iA8 HIS 39 HB3 0.06 -0.03 0.13 -0.04 3.20 3.32 2b3iA8 HIS 39 HD2 0.10 -0.13 -0.28 -0.04 6.97 6.62 2b3iA8 HIS 39 HE1 0.02 -0.10 -0.17 -0.04 7.75 7.47 2b3iA8 ASN 40 H 0.14 0.38 0.20 -0.55 8.53 8.70 2b3iA8 ASN 40 HA -0.05 0.06 0.35 -0.75 4.76 4.37 2b3iA8 ASN 40 HB2 0.03 0.16 -0.01 -0.04 2.88 3.02 2b3iA8 ASN 40 HB3 0.13 0.06 0.00 -0.04 2.79 2.95 2b3iA8 ASN 40 HD21 0.06 0.04 -0.11 -0.04 7.03 6.97 2b3iA8 ASN 40 HD22 0.04 -0.04 -0.11 -0.04 7.74 7.58 2b3iA8 VAL 41 H -0.20 0.33 0.15 -0.55 8.24 7.97 2b3iA8 VAL 41 HA -0.30 0.23 0.97 -0.75 4.13 4.28 2b3iA8 VAL 41 HB -0.19 0.01 0.20 -0.04 2.12 2.10 2b3iA8 VAL 41 HG13 -0.56 -0.01 -0.14 -0.04 0.97 0.21 2b3iA8 VAL 41 HG23 -0.91 0.03 -0.15 -0.04 0.95 -0.13 2b3iA8 ILE 42 H -0.31 0.42 0.05 -0.55 8.25 7.87 2b3iA8 ILE 42 HA -0.08 0.12 0.88 -0.75 4.18 4.35 2b3iA8 ILE 42 HB -0.10 -0.05 0.07 -0.04 1.89 1.77 2b3iA8 ILE 42 HG12 -0.01 -0.11 -0.65 -0.04 1.49 0.67 2b3iA8 ILE 42 HG13 0.11 -0.07 -0.16 -0.04 1.21 1.05 2b3iA8 ILE 42 HG23 0.19 0.04 -0.05 -0.04 0.93 1.07 2b3iA8 ILE 42 HD13 0.04 0.07 -0.34 -0.04 0.88 0.62 2b3iA8 PHE 43 H 0.09 0.10 -0.07 -0.55 8.34 7.90 2b3iA8 PHE 43 HA -0.13 -0.01 0.50 -0.75 4.62 4.22 2b3iA8 PHE 43 HB2 -0.05 0.14 -0.00 -0.04 3.15 3.19 2b3iA8 PHE 43 HB3 0.02 -0.10 0.04 -0.04 3.06 2.98 2b3iA8 PHE 43 HD2 0.04 0.07 -0.06 -0.04 7.28 7.29 2b3iA8 PHE 43 HE2 -0.12 0.04 -0.19 -0.04 7.38 7.06 2b3iA8 PHE 43 HZ -0.22 0.04 -0.14 -0.04 7.32 6.96 2b3iA8 ASP 44 H 0.20 0.31 0.05 -0.55 8.40 8.42 2b3iA8 ASP 44 HA 0.34 0.26 0.85 -0.75 4.63 5.33 2b3iA8 ASP 44 HB2 0.22 -0.05 -0.11 -0.04 2.71 2.73 2b3iA8 ASP 44 HB3 0.13 0.02 0.02 -0.04 2.70 2.83 2b3iA8 LYS 45 H 0.14 0.12 0.13 -0.55 8.42 8.26 2b3iA8 LYS 45 HA 0.03 -0.05 0.33 -0.75 4.32 3.87 2b3iA8 LYS 45 HB2 0.05 0.01 -0.46 -0.04 1.87 1.43 2b3iA8 LYS 45 HB3 0.00 -0.00 -0.07 -0.04 1.79 1.68 2b3iA8 LYS 45 HG2 0.01 -0.13 0.16 -0.04 1.46 1.45 2b3iA8 LYS 45 HG3 0.04 0.23 0.24 -0.04 1.46 1.93 2b3iA8 LYS 45 HD2 -0.01 0.00 0.00 -0.04 1.69 1.65 2b3iA8 LYS 45 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 2b3iA8 LYS 45 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2b3iA8 LYS 45 HE3 0.03 0.06 -0.00 -0.04 2.99 3.03 2b3iA8 VAL 46 H -0.08 0.18 0.19 -0.55 8.24 7.98 2b3iA8 VAL 46 HA -0.23 0.31 1.04 -0.75 4.13 4.50 2b3iA8 VAL 46 HB -1.25 0.11 0.02 -0.04 2.12 0.96 2b3iA8 VAL 46 HG13 -0.02 -0.08 -0.23 -0.04 0.97 0.60 2b3iA8 VAL 46 HG23 -0.19 -0.00 -0.15 -0.04 0.95 0.57 2b3iA8 PRO 47 HA -0.09 0.12 0.57 -0.51 4.44 4.53 2b3iA8 PRO 47 HB2 -0.07 0.04 0.10 -0.04 2.28 2.31 2b3iA8 PRO 47 HB3 -0.07 0.02 0.15 -0.04 2.02 2.09 2b3iA8 PRO 47 HG2 -0.13 0.03 0.15 -0.04 2.03 2.04 2b3iA8 PRO 47 HG3 -0.09 -0.01 0.19 -0.04 2.03 2.07 2b3iA8 PRO 47 HD2 -0.61 0.06 0.09 -0.04 3.68 3.17 2b3iA8 PRO 47 HD3 -0.24 0.36 0.33 -0.04 3.65 4.07 2b3iA8 ALA 48 H -0.05 0.06 0.18 -0.55 8.40 8.04 2b3iA8 ALA 48 HA -0.02 0.02 0.37 -0.75 4.34 3.96 2b3iA8 ALA 48 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.27 2b3iA8 GLY 49 H -0.01 0.13 0.10 -0.55 8.43 8.10 2b3iA8 GLY 49 HA2 -0.02 0.17 0.59 -0.51 4.01 4.23 2b3iA8 GLY 49 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 2b3iA8 GLU 50 H -0.04 0.34 -0.84 -0.55 8.60 7.52 2b3iA8 GLU 50 HA 0.00 0.12 0.43 -0.75 4.29 4.08 2b3iA8 GLU 50 HB2 -0.04 0.28 -0.08 -0.04 2.09 2.22 2b3iA8 GLU 50 HB3 0.00 -0.11 -0.08 -0.04 1.99 1.76 2b3iA8 GLU 50 HG2 0.32 0.04 -0.07 -0.04 2.34 2.59 2b3iA8 GLU 50 HG3 0.09 -0.05 0.01 -0.04 2.34 2.34 2b3iA8 SER 51 H -0.03 0.17 -0.02 -0.55 8.46 8.02 2b3iA8 SER 51 HA -0.05 0.28 0.94 -0.75 4.49 4.91 2b3iA8 SER 51 HB2 -0.06 0.03 0.07 -0.04 3.95 3.95 2b3iA8 SER 51 HB3 -0.08 -0.08 0.12 -0.04 3.93 3.85 2b3iA8 ALA 52 H -0.08 0.31 -0.11 -0.55 8.40 7.97 2b3iA8 ALA 52 HA -0.34 0.14 0.55 -0.75 4.34 3.93 2b3iA8 ALA 52 HB3 -0.05 0.06 0.01 -0.04 1.41 1.39 2b3iA8 PRO 53 HA 0.04 0.17 0.38 -0.51 4.44 4.52 2b3iA8 PRO 53 HB2 0.01 0.06 0.03 -0.04 2.28 2.34 2b3iA8 PRO 53 HB3 0.03 0.09 0.04 -0.04 2.02 2.15 2b3iA8 PRO 53 HG2 -0.01 0.08 -0.02 -0.04 2.03 2.04 2b3iA8 PRO 53 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 2b3iA8 PRO 53 HD2 -0.04 0.03 0.10 -0.04 3.68 3.72 2b3iA8 PRO 53 HD3 -0.03 0.07 0.16 -0.04 3.65 3.81 2b3iA8 ALA 54 H -0.07 -0.13 -1.07 -0.55 8.40 6.59 2b3iA8 ALA 54 HA -0.02 0.24 0.79 -0.75 4.34 4.59 2b3iA8 ALA 54 HB3 -0.05 -0.03 -0.07 -0.04 1.41 1.23 2b3iA8 LEU 55 H -0.15 0.18 -0.16 -0.55 8.37 7.70 2b3iA8 LEU 55 HA -0.11 0.05 0.42 -0.75 4.35 3.97 2b3iA8 LEU 55 HB2 -0.55 0.06 0.27 -0.04 1.64 1.38 2b3iA8 LEU 55 HB3 -0.33 -0.06 -0.03 -0.04 1.64 1.18 2b3iA8 LEU 55 HG -0.17 -0.01 0.07 -0.04 1.64 1.49 2b3iA8 LEU 55 HD13 -0.33 -0.04 -0.05 -0.04 0.93 0.46 2b3iA8 LEU 55 HD23 -0.11 -0.00 0.00 -0.04 0.89 0.74 2b3iA8 SER 56 H 0.04 0.25 -0.18 -0.55 8.46 8.03 2b3iA8 SER 56 HA 0.20 -0.02 0.30 -0.75 4.49 4.22 2b3iA8 SER 56 HB2 0.06 0.02 -0.06 -0.04 3.95 3.93 2b3iA8 SER 56 HB3 0.13 -0.28 0.11 -0.04 3.93 3.84 2b3iA8 ASN 57 H 0.02 0.54 0.42 -0.55 8.53 8.97 2b3iA8 ASN 57 HA 0.02 0.21 1.02 -0.75 4.76 5.26 2b3iA8 ASN 57 HB2 0.02 0.04 0.17 -0.04 2.88 3.07 2b3iA8 ASN 57 HB3 0.07 -0.21 0.02 -0.04 2.79 2.62 2b3iA8 ASN 57 HD21 0.01 -0.12 0.03 -0.04 7.03 6.92 2b3iA8 ASN 57 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 2b3iA8 THR 58 H 0.04 0.23 0.08 -0.55 8.28 8.08 2b3iA8 THR 58 HA 0.06 0.14 0.61 -0.75 4.39 4.44 2b3iA8 THR 58 HB 0.05 0.04 0.02 -0.04 4.32 4.39 2b3iA8 THR 58 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 2b3iA8 LYS 59 H 0.10 0.08 -0.71 -0.55 8.42 7.34 2b3iA8 LYS 59 HA 0.09 0.16 0.65 -0.75 4.32 4.47 2b3iA8 LYS 59 HB2 0.07 -0.03 0.03 -0.04 1.87 1.90 2b3iA8 LYS 59 HB3 0.16 0.01 0.11 -0.04 1.79 2.03 2b3iA8 LYS 59 HG2 0.12 0.06 -0.06 -0.04 1.46 1.53 2b3iA8 LYS 59 HG3 0.07 0.00 0.01 -0.04 1.46 1.50 2b3iA8 LYS 59 HD2 0.05 -0.01 0.01 -0.04 1.69 1.69 2b3iA8 LYS 59 HD3 0.10 0.01 0.02 -0.04 1.68 1.77 2b3iA8 LYS 59 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2b3iA8 LYS 59 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 2b3iA8 LEU 60 H 0.12 0.36 -0.25 -0.55 8.37 8.05 2b3iA8 LEU 60 HA 0.38 0.07 0.53 -0.75 4.35 4.58 2b3iA8 LEU 60 HB2 0.12 -0.05 -0.06 -0.04 1.64 1.61 2b3iA8 LEU 60 HB3 0.13 -0.04 -0.03 -0.04 1.64 1.66 2b3iA8 LEU 60 HG 0.07 -0.06 0.12 -0.04 1.64 1.74 2b3iA8 LEU 60 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2b3iA8 LEU 60 HD23 0.05 0.07 0.01 -0.04 0.89 0.99 2b3iA8 ALA 61 H 0.11 0.12 0.18 -0.55 8.40 8.26 2b3iA8 ALA 61 HA -0.08 0.09 0.76 -0.75 4.34 4.35 2b3iA8 ALA 61 HB3 -0.76 0.01 0.06 -0.04 1.41 0.69 2b3iA8 ILE 62 H -0.04 0.12 0.19 -0.55 8.25 7.96 2b3iA8 ILE 62 HA -0.01 0.10 0.62 -0.75 4.18 4.13 2b3iA8 ILE 62 HB -0.01 -0.03 0.10 -0.04 1.89 1.91 2b3iA8 ILE 62 HG12 0.00 0.07 0.03 -0.04 1.49 1.56 2b3iA8 ILE 62 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 2b3iA8 ILE 62 HG23 0.00 -0.00 -0.03 -0.04 0.93 0.86 2b3iA8 ILE 62 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.74 2b3iA8 ALA 63 H -0.05 -0.01 0.09 -0.55 8.40 7.87 2b3iA8 ALA 63 HA -0.03 0.13 0.57 -0.75 4.34 4.26 2b3iA8 ALA 63 HB3 -0.04 -0.00 0.09 -0.04 1.41 1.42 2b3iA8 PRO 64 HA -0.08 0.09 0.42 -0.51 4.44 4.36 2b3iA8 PRO 64 HB2 -0.04 0.01 0.07 -0.04 2.28 2.28 2b3iA8 PRO 64 HB3 -0.04 0.13 0.09 -0.04 2.02 2.16 2b3iA8 PRO 64 HG2 -0.03 0.01 0.03 -0.04 2.03 2.00 2b3iA8 PRO 64 HG3 -0.03 0.05 0.07 -0.04 2.03 2.09 2b3iA8 PRO 64 HD2 -0.03 0.05 0.18 -0.04 3.68 3.84 2b3iA8 PRO 64 HD3 -0.03 0.18 0.25 -0.04 3.65 4.01 2b3iA8 GLY 65 H -0.06 0.21 0.04 -0.55 8.43 8.07 2b3iA8 GLY 65 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2b3iA8 GLY 65 HA3 -0.04 0.19 0.78 -0.51 4.01 4.43 2b3iA8 SER 66 H -0.07 0.27 -0.15 -0.55 8.46 7.97 2b3iA8 SER 66 HA -0.01 -0.13 0.53 -0.75 4.49 4.12 2b3iA8 SER 66 HB2 0.03 -0.00 -0.04 -0.04 3.95 3.90 2b3iA8 SER 66 HB3 0.00 0.19 0.17 -0.04 3.93 4.25 2b3iA8 PHE 67 H 0.05 0.01 0.17 -0.55 8.34 8.02 2b3iA8 PHE 67 HA -0.07 0.01 0.36 -0.75 4.62 4.17 2b3iA8 PHE 67 HB2 -0.27 0.14 0.03 -0.04 3.15 3.01 2b3iA8 PHE 67 HB3 -1.19 0.04 0.08 -0.04 3.06 1.96 2b3iA8 PHE 67 HD2 -0.09 0.01 -0.14 -0.04 7.28 7.02 2b3iA8 PHE 67 HE2 0.05 0.13 -0.10 -0.04 7.38 7.42 2b3iA8 PHE 67 HZ 0.05 0.19 -0.41 -0.04 7.32 7.11 2b3iA8 TYR 68 H -0.10 0.33 0.19 -0.55 8.29 8.15 2b3iA8 TYR 68 HA 0.10 0.08 0.35 -0.75 4.56 4.34 2b3iA8 TYR 68 HB2 0.07 0.01 0.12 -0.04 3.06 3.22 2b3iA8 TYR 68 HB3 0.10 0.24 0.20 -0.04 2.98 3.48 2b3iA8 TYR 68 HD2 0.12 0.11 -0.39 -0.04 7.15 6.94 2b3iA8 TYR 68 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.68 2b3iA8 SER 69 H 0.23 0.20 0.19 -0.55 8.46 8.53 2b3iA8 SER 69 HA 0.26 0.26 1.04 -0.75 4.49 5.29 2b3iA8 SER 69 HB2 0.09 0.01 -0.11 -0.04 3.95 3.90 2b3iA8 SER 69 HB3 0.09 -0.01 -0.04 -0.04 3.93 3.93 2b3iA8 VAL 70 H 0.16 0.30 0.10 -0.55 8.24 8.25 2b3iA8 VAL 70 HA 0.05 0.11 0.72 -0.75 4.13 4.26 2b3iA8 VAL 70 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 2b3iA8 VAL 70 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 2b3iA8 VAL 70 HG23 0.21 0.00 -0.07 -0.04 0.95 1.05 2b3iA8 THR 71 H 0.01 0.18 0.16 -0.55 8.28 8.07 2b3iA8 THR 71 HA -0.01 0.17 1.06 -0.75 4.39 4.86 2b3iA8 THR 71 HB -0.00 -0.03 0.05 -0.04 4.32 4.29 2b3iA8 THR 71 HG23 -0.01 0.04 -0.07 -0.04 1.22 1.14 2b3iA8 LEU 72 H -0.04 0.58 0.27 -0.55 8.37 8.63 2b3iA8 LEU 72 HA -0.05 0.21 0.90 -0.75 4.35 4.66 2b3iA8 LEU 72 HB2 -0.13 0.04 0.02 -0.04 1.64 1.52 2b3iA8 LEU 72 HB3 -0.13 -0.11 0.10 -0.04 1.64 1.46 2b3iA8 LEU 72 HG -0.15 0.01 -0.38 -0.04 1.64 1.08 2b3iA8 LEU 72 HD13 -0.73 0.01 -0.17 -0.04 0.93 -0.00 2b3iA8 LEU 72 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.59 2b3iA8 GLY 73 H 0.00 0.14 0.10 -0.55 8.43 8.13 2b3iA8 GLY 73 HA2 0.00 0.06 0.51 -0.51 4.01 4.07 2b3iA8 GLY 73 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 2b3iA8 THR 74 H 0.05 0.18 0.09 -0.55 8.28 8.05 2b3iA8 THR 74 HA 0.05 0.19 0.69 -0.75 4.39 4.56 2b3iA8 THR 74 HB 0.16 -0.04 -0.04 -0.04 4.32 4.35 2b3iA8 THR 74 HG23 0.04 0.03 -0.00 -0.04 1.22 1.25 2b3iA8 PRO 75 HA 0.10 0.34 0.70 -0.51 4.44 5.07 2b3iA8 PRO 75 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 2b3iA8 PRO 75 HB3 0.04 0.05 0.21 -0.04 2.02 2.27 2b3iA8 PRO 75 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 2b3iA8 PRO 75 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 2b3iA8 PRO 75 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 2b3iA8 PRO 75 HD3 0.04 0.14 0.18 -0.04 3.65 3.97 2b3iA8 GLY 76 H 0.12 0.14 0.20 -0.55 8.43 8.34 2b3iA8 GLY 76 HA2 0.04 0.00 0.31 -0.51 4.01 3.86 2b3iA8 GLY 76 HA3 0.01 0.22 0.75 -0.51 4.01 4.49 2b3iA8 THR 77 H -0.01 0.18 0.21 -0.55 8.28 8.12 2b3iA8 THR 77 HA 0.22 0.22 1.13 -0.75 4.39 5.21 2b3iA8 THR 77 HB 0.05 -0.07 0.04 -0.04 4.32 4.30 2b3iA8 THR 77 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2b3iA8 TYR 78 H 0.46 1.18 0.48 -0.55 8.29 9.86 2b3iA8 TYR 78 HA 0.13 0.15 1.01 -0.75 4.56 5.10 2b3iA8 TYR 78 HB2 0.25 0.04 0.17 -0.04 3.06 3.48 2b3iA8 TYR 78 HB3 0.34 0.01 -0.04 -0.04 2.98 3.25 2b3iA8 TYR 78 HD2 0.01 0.04 -0.14 -0.04 7.15 7.02 2b3iA8 TYR 78 HE2 -0.03 -0.00 -0.22 -0.04 6.85 6.56 2b3iA8 SER 79 H 0.21 0.24 0.27 -0.55 8.46 8.62 2b3iA8 SER 79 HA -0.18 0.29 1.15 -0.75 4.49 5.00 2b3iA8 SER 79 HB2 -0.03 0.02 0.08 -0.04 3.95 3.97 2b3iA8 SER 79 HB3 0.05 -0.01 0.18 -0.04 3.93 4.11 2b3iA8 PHE 80 H -0.56 0.57 0.36 -0.55 8.34 8.15 2b3iA8 PHE 80 HA -0.33 -0.02 0.43 -0.75 4.62 3.94 2b3iA8 PHE 80 HB2 -0.71 0.03 -0.07 -0.04 3.15 2.36 2b3iA8 PHE 80 HB3 -0.78 0.03 -0.05 -0.04 3.06 2.22 2b3iA8 PHE 80 HD2 -0.47 0.03 -0.63 -0.04 7.28 6.16 2b3iA8 PHE 80 HE2 -0.21 0.04 -0.36 -0.04 7.38 6.81 2b3iA8 PHE 80 HZ -0.08 0.24 -0.25 -0.04 7.32 7.20 2b3iA8 TYR 81 H -0.58 0.27 0.04 -0.55 8.29 7.47 2b3iA8 TYR 81 HA -0.01 0.18 0.69 -0.75 4.56 4.67 2b3iA8 TYR 81 HB2 0.07 -0.05 0.08 -0.04 3.06 3.11 2b3iA8 TYR 81 HB3 -0.01 0.05 -0.05 -0.04 2.98 2.94 2b3iA8 TYR 81 HD2 0.02 -0.12 -0.32 -0.04 7.15 6.69 2b3iA8 TYR 81 HE2 0.04 -0.12 -0.09 -0.04 6.85 6.63 2b3iA8 CYS 82 H 0.42 0.33 0.08 -0.55 8.50 8.78 2b3iA8 CYS 82 HA 0.25 0.14 0.94 -0.75 4.58 5.16 2b3iA8 CYS 82 HB2 0.23 -0.00 -0.07 -0.04 2.97 3.08 2b3iA8 CYS 82 HB3 0.26 0.05 0.08 -0.04 2.97 3.32 2b3iA8 THR 83 H 0.22 0.13 -0.05 -0.55 8.28 8.04 2b3iA8 THR 83 HA 0.07 -0.01 0.31 -0.75 4.39 4.01 2b3iA8 THR 83 HB 0.07 -0.00 0.05 -0.04 4.32 4.40 2b3iA8 THR 83 HG23 -0.00 -0.01 -0.16 -0.04 1.22 1.00 2b3iA8 PRO 84 HA -0.19 -0.03 0.60 -0.51 4.44 4.30 2b3iA8 PRO 84 HB2 -1.26 0.21 -0.04 -0.04 2.28 1.14 2b3iA8 PRO 84 HB3 -0.26 -0.03 0.01 -0.04 2.02 1.70 2b3iA8 PRO 84 HG2 -0.38 0.10 0.05 -0.04 2.03 1.76 2b3iA8 PRO 84 HG3 -0.15 0.01 -0.15 -0.04 2.03 1.70 2b3iA8 PRO 84 HD2 -0.05 -0.06 -0.37 -0.04 3.68 3.15 2b3iA8 PRO 84 HD3 -0.03 0.04 -0.03 -0.04 3.65 3.58 2b3iA8 HIS 85 H -0.01 0.09 0.23 -0.55 8.41 8.17 2b3iA8 HIS 85 HA 0.02 -0.06 0.40 -0.75 4.63 4.23 2b3iA8 HIS 85 HB2 0.05 0.16 0.18 -0.04 3.26 3.61 2b3iA8 HIS 85 HB3 0.03 -0.04 0.16 -0.04 3.20 3.32 2b3iA8 HIS 85 HD2 0.04 -0.13 -0.07 -0.04 6.97 6.76 2b3iA8 HIS 85 HE1 -0.19 -0.02 -0.32 -0.04 7.75 7.18 2b3iA8 ARG 86 H 0.01 0.33 -0.62 -0.55 8.46 7.63 2b3iA8 ARG 86 HA 0.10 0.04 0.28 -0.75 4.34 4.00 2b3iA8 ARG 86 HB2 -0.00 -0.09 -0.02 -0.04 1.90 1.75 2b3iA8 ARG 86 HB3 0.03 0.18 0.01 -0.04 1.80 1.97 2b3iA8 ARG 86 HG2 0.01 -0.11 0.19 -0.04 1.67 1.71 2b3iA8 ARG 86 HG3 0.00 -0.05 -0.04 -0.04 1.67 1.53 2b3iA8 ARG 86 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 2b3iA8 ARG 86 HD3 -0.02 0.16 0.14 -0.04 3.22 3.46 2b3iA8 GLY 87 H 0.04 0.05 -0.26 -0.55 8.43 7.71 2b3iA8 GLY 87 HA2 0.02 0.07 0.42 -0.51 4.01 4.01 2b3iA8 GLY 87 HA3 0.03 -0.00 0.26 -0.51 4.01 3.79 2b3iA8 ALA 88 H 0.08 0.10 -0.23 -0.55 8.40 7.80 2b3iA8 ALA 88 HA 0.04 -0.03 0.41 -0.75 4.34 4.01 2b3iA8 ALA 88 HB3 0.08 0.01 0.15 -0.04 1.41 1.61 2b3iA8 GLY 89 H 0.07 0.23 -0.85 -0.55 8.43 7.34 2b3iA8 GLY 89 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2b3iA8 GLY 89 HA3 0.06 0.05 0.66 -0.51 4.01 4.26 2b3iA8 MET 90 H 0.13 0.19 0.05 -0.55 8.47 8.28 2b3iA8 MET 90 HA 0.19 0.09 0.99 -0.75 4.52 5.03 2b3iA8 MET 90 HB2 0.18 0.45 -0.16 -0.04 2.15 2.58 2b3iA8 MET 90 HB3 0.22 -0.05 0.04 -0.04 2.03 2.21 2b3iA8 MET 90 HG2 0.11 -0.08 -0.15 -0.04 2.63 2.47 2b3iA8 MET 90 HG3 0.20 -0.25 -0.07 -0.04 2.56 2.39 2b3iA8 MET 90 HE3 -0.42 -0.01 -0.24 -0.04 2.10 1.39 2b3iA8 VAL 91 H 0.15 0.23 0.13 -0.55 8.24 8.19 2b3iA8 VAL 91 HA 0.04 0.20 1.08 -0.75 4.13 4.71 2b3iA8 VAL 91 HB -0.08 0.06 0.18 -0.04 2.12 2.25 2b3iA8 VAL 91 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.80 2b3iA8 VAL 91 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 2b3iA8 GLY 92 H -0.56 0.45 0.33 -0.55 8.43 8.10 2b3iA8 GLY 92 HA2 -0.22 0.45 0.76 -0.51 4.01 4.49 2b3iA8 GLY 92 HA3 -0.40 -0.01 0.25 -0.51 4.01 3.35 2b3iA8 THR 93 H -0.13 0.44 0.30 -0.55 8.28 8.34 2b3iA8 THR 93 HA -0.49 0.19 0.82 -0.75 4.39 4.15 2b3iA8 THR 93 HB -0.05 -0.09 0.02 -0.04 4.32 4.17 2b3iA8 THR 93 HG23 -0.02 -0.05 0.01 -0.04 1.22 1.12 2b3iA8 ILE 94 H 0.31 0.69 0.39 -0.55 8.25 9.08 2b3iA8 ILE 94 HA 0.16 0.28 0.84 -0.75 4.18 4.70 2b3iA8 ILE 94 HB 0.33 -0.05 -0.05 -0.04 1.89 2.08 2b3iA8 ILE 94 HG12 0.10 0.02 -0.02 -0.04 1.49 1.55 2b3iA8 ILE 94 HG13 0.48 0.01 -0.76 -0.04 1.21 0.90 2b3iA8 ILE 94 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.57 2b3iA8 ILE 94 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 2b3iA8 THR 95 H 0.08 0.52 0.38 -0.55 8.28 8.71 2b3iA8 THR 95 HA 0.18 0.29 1.19 -0.75 4.39 5.29 2b3iA8 THR 95 HB 0.06 -0.05 0.24 -0.04 4.32 4.53 2b3iA8 THR 95 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.21 2b3iA8 VAL 96 H 0.14 0.51 0.21 -0.55 8.24 8.55 2b3iA8 VAL 96 HA 0.02 0.21 0.54 -0.75 4.13 4.15 2b3iA8 VAL 96 HB 0.15 0.12 0.17 -0.04 2.12 2.52 2b3iA8 VAL 96 HG13 0.03 -0.09 -0.52 -0.04 0.97 0.35 2b3iA8 VAL 96 HG23 -0.16 0.03 -0.35 -0.04 0.95 0.42 2b3iA8 GLU 97 H 0.03 0.58 0.06 -0.55 8.60 8.73 2b3iA8 GLU 97 HA 0.03 0.14 0.61 -0.75 4.29 4.32 2b3iA8 GLU 97 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 2b3iA8 GLU 97 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2b3iA8 GLU 97 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 2b3iA8 GLU 97 HG3 0.02 0.01 -0.00 -0.04 2.34 2.34