============================================================================= 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 -4.082 -13.411 -13.735 -99.200 -91.000 TYR 16 0.840 -2.800 -2.373 -0.925 -99.200 -91.000 PHE 31 1.000 2.904 1.525 -0.621 -99.200 -91.000 HIS 39 0.900 -3.186 -3.294 -8.173 -99.200 -91.000 PHE 43 1.000 -1.154 5.769 2.925 -99.200 -91.000 PHE 67 1.000 0.845 2.343 -8.243 -99.200 -91.000 TYR 68 0.840 3.309 6.280 -5.126 -99.200 -91.000 TYR 78 0.840 1.318 5.451 9.640 -99.200 -91.000 PHE 80 1.000 -1.878 -0.682 3.111 -99.200 -91.000 TYR 81 0.840 -9.388 2.766 1.002 -99.200 -91.000 HIS 85 0.900 -7.571 -4.376 -7.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3iA1 ALA 1 HA -0.01 -0.08 0.21 -0.75 4.34 3.70 1b3iA1 ALA 1 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1b3iA1 SER 2 H -0.02 0.04 0.13 -0.55 8.46 8.07 1b3iA1 SER 2 HA -0.03 -0.01 0.55 -0.75 4.49 4.25 1b3iA1 SER 2 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.01 1b3iA1 SER 2 HB3 -0.02 0.03 0.05 -0.04 3.93 3.95 1b3iA1 VAL 3 H -0.05 0.43 0.41 -0.55 8.24 8.47 1b3iA1 VAL 3 HA -0.06 0.18 0.96 -0.75 4.13 4.46 1b3iA1 VAL 3 HB -0.09 -0.05 0.22 -0.04 2.12 2.16 1b3iA1 VAL 3 HG13 -0.04 0.06 -0.05 -0.04 0.97 0.89 1b3iA1 VAL 3 HG23 -0.09 0.01 0.12 -0.04 0.95 0.95 1b3iA1 GLN 4 H -0.11 0.31 0.25 -0.55 8.47 8.37 1b3iA1 GLN 4 HA -0.21 0.06 0.80 -0.75 4.36 4.25 1b3iA1 GLN 4 HB2 -0.10 -0.00 -0.19 -0.04 2.15 1.81 1b3iA1 GLN 4 HB3 -0.08 0.01 -0.13 -0.04 2.02 1.78 1b3iA1 GLN 4 HG2 -0.06 -0.06 -0.10 -0.04 2.40 2.14 1b3iA1 GLN 4 HG3 -0.07 0.04 -0.02 -0.04 2.39 2.29 1b3iA1 GLN 4 HE21 -0.04 0.01 -0.03 -0.04 6.97 6.86 1b3iA1 GLN 4 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.57 1b3iA1 ILE 5 H -0.45 0.40 -0.06 -0.55 8.25 7.59 1b3iA1 ILE 5 HA -0.22 0.31 1.04 -0.75 4.18 4.55 1b3iA1 ILE 5 HB -1.88 0.13 0.20 -0.04 1.89 0.29 1b3iA1 ILE 5 HG12 -0.63 -0.06 -0.35 -0.04 1.49 0.41 1b3iA1 ILE 5 HG13 -0.89 -0.07 -0.18 -0.04 1.21 0.04 1b3iA1 ILE 5 HG23 -0.01 -0.03 -0.22 -0.04 0.93 0.62 1b3iA1 ILE 5 HD13 -0.10 0.02 -0.20 -0.04 0.88 0.55 1b3iA1 LYS 6 H -0.04 1.05 0.39 -0.55 8.42 9.27 1b3iA1 LYS 6 HA -0.03 0.16 0.86 -0.75 4.32 4.55 1b3iA1 LYS 6 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1b3iA1 LYS 6 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 1b3iA1 LYS 6 HG2 -0.04 -0.01 -0.15 -0.04 1.46 1.22 1b3iA1 LYS 6 HG3 -0.04 -0.07 -0.18 -0.04 1.46 1.13 1b3iA1 LYS 6 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 1b3iA1 LYS 6 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 1b3iA1 LYS 6 HE2 -0.03 0.03 -0.09 -0.04 2.99 2.86 1b3iA1 LYS 6 HE3 -0.03 -0.02 -0.11 -0.04 2.99 2.79 1b3iA1 MET 7 H -0.10 0.43 0.35 -0.55 8.47 8.60 1b3iA1 MET 7 HA -0.14 0.18 0.92 -0.75 4.52 4.73 1b3iA1 MET 7 HB2 -0.52 -0.10 0.27 -0.04 2.15 1.76 1b3iA1 MET 7 HB3 -0.82 0.04 0.02 -0.04 2.03 1.23 1b3iA1 MET 7 HG2 -0.01 -0.03 -0.09 -0.04 2.63 2.45 1b3iA1 MET 7 HG3 0.20 0.03 -0.33 -0.04 2.56 2.42 1b3iA1 MET 7 HE3 -0.72 -0.03 -0.17 -0.04 2.10 1.14 1b3iA1 GLY 8 H -0.11 0.76 0.19 -0.55 8.43 8.72 1b3iA1 GLY 8 HA2 -0.10 -0.03 0.53 -0.51 4.01 3.89 1b3iA1 GLY 8 HA3 -0.12 0.10 0.81 -0.51 4.01 4.29 1b3iA1 THR 9 H -0.06 0.66 0.21 -0.55 8.28 8.54 1b3iA1 THR 9 HA -0.04 0.22 0.88 -0.75 4.39 4.71 1b3iA1 THR 9 HB -0.01 -0.13 0.08 -0.04 4.32 4.23 1b3iA1 THR 9 HG23 -0.02 0.03 -0.12 -0.04 1.22 1.07 1b3iA1 ASP 10 H -0.02 0.21 0.13 -0.55 8.40 8.17 1b3iA1 ASP 10 HA -0.04 0.13 0.33 -0.75 4.63 4.29 1b3iA1 ASP 10 HB2 -0.01 0.03 0.13 -0.04 2.71 2.81 1b3iA1 ASP 10 HB3 0.00 0.01 0.01 -0.04 2.70 2.68 1b3iA1 LYS 11 H 0.01 -0.02 -0.64 -0.55 8.42 7.21 1b3iA1 LYS 11 HA 0.08 0.20 0.62 -0.75 4.32 4.47 1b3iA1 LYS 11 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1b3iA1 LYS 11 HB3 0.03 0.05 0.14 -0.04 1.79 1.97 1b3iA1 LYS 11 HG2 0.03 0.04 0.03 -0.04 1.46 1.53 1b3iA1 LYS 11 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 1b3iA1 LYS 11 HD2 0.01 -0.03 0.00 -0.04 1.69 1.64 1b3iA1 LYS 11 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1b3iA1 LYS 11 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1b3iA1 LYS 11 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 1b3iA1 TYR 12 H 0.06 0.28 -0.77 -0.55 8.29 7.30 1b3iA1 TYR 12 HA -0.01 0.01 0.19 -0.75 4.56 4.00 1b3iA1 TYR 12 HB2 -0.01 -0.04 -0.41 -0.04 3.06 2.57 1b3iA1 TYR 12 HB3 -0.01 0.04 0.14 -0.04 2.98 3.11 1b3iA1 TYR 12 HD2 -0.00 0.04 0.04 -0.04 7.15 7.19 1b3iA1 TYR 12 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 1b3iA1 ALA 13 H 0.01 -0.08 -0.83 -0.55 8.40 6.96 1b3iA1 ALA 13 HA 0.01 0.29 0.89 -0.75 4.34 4.78 1b3iA1 ALA 13 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 1b3iA1 PRO 14 HA -0.16 0.00 0.51 -0.51 4.44 4.28 1b3iA1 PRO 14 HB2 -0.72 -0.05 0.10 -0.04 2.28 1.57 1b3iA1 PRO 14 HB3 -0.78 0.23 0.11 -0.04 2.02 1.54 1b3iA1 PRO 14 HG2 -0.10 -0.04 0.12 -0.04 2.03 1.97 1b3iA1 PRO 14 HG3 -0.15 0.06 0.10 -0.04 2.03 2.00 1b3iA1 PRO 14 HD2 -0.04 0.12 0.19 -0.04 3.68 3.91 1b3iA1 PRO 14 HD3 -0.02 0.35 0.27 -0.04 3.65 4.20 1b3iA1 LEU 15 H -0.10 0.18 0.31 -0.55 8.37 8.21 1b3iA1 LEU 15 HA -0.09 0.09 0.66 -0.75 4.35 4.26 1b3iA1 LEU 15 HB2 -0.00 0.05 0.09 -0.04 1.64 1.73 1b3iA1 LEU 15 HB3 -0.03 0.25 -0.18 -0.04 1.64 1.63 1b3iA1 LEU 15 HG -0.03 -0.05 -0.09 -0.04 1.64 1.43 1b3iA1 LEU 15 HD13 0.00 0.00 -0.20 -0.04 0.93 0.69 1b3iA1 LEU 15 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.64 1b3iA1 TYR 16 H 0.07 0.14 0.01 -0.55 8.29 7.96 1b3iA1 TYR 16 HA 0.03 0.17 0.59 -0.75 4.56 4.60 1b3iA1 TYR 16 HB2 -0.01 0.05 -0.28 -0.04 3.06 2.78 1b3iA1 TYR 16 HB3 0.15 0.08 -0.30 -0.04 2.98 2.87 1b3iA1 TYR 16 HD2 0.02 0.03 -0.39 -0.04 7.15 6.77 1b3iA1 TYR 16 HE2 0.12 -0.09 -0.24 -0.04 6.85 6.59 1b3iA1 GLU 17 H 0.13 0.95 0.36 -0.55 8.60 9.50 1b3iA1 GLU 17 HA 0.06 -0.07 0.81 -0.75 4.29 4.33 1b3iA1 GLU 17 HB2 0.01 0.03 -0.19 -0.04 2.09 1.91 1b3iA1 GLU 17 HB3 0.00 0.00 0.06 -0.04 1.99 2.01 1b3iA1 GLU 17 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1b3iA1 GLU 17 HG3 0.01 -0.10 0.14 -0.04 2.34 2.35 1b3iA1 PRO 18 HA 0.02 -0.02 0.49 -0.51 4.44 4.42 1b3iA1 PRO 18 HB2 0.01 0.13 0.15 -0.04 2.28 2.52 1b3iA1 PRO 18 HB3 -0.00 -0.04 0.18 -0.04 2.02 2.12 1b3iA1 PRO 18 HG2 -0.02 0.17 0.23 -0.04 2.03 2.37 1b3iA1 PRO 18 HG3 -0.02 -0.03 0.20 -0.04 2.03 2.14 1b3iA1 PRO 18 HD2 -0.05 0.12 0.32 -0.04 3.68 4.03 1b3iA1 PRO 18 HD3 -0.04 0.11 0.43 -0.04 3.65 4.10 1b3iA1 LYS 19 H 0.03 0.07 0.25 -0.55 8.42 8.21 1b3iA1 LYS 19 HA 0.07 0.30 0.47 -0.75 4.32 4.39 1b3iA1 LYS 19 HB2 0.02 -0.05 0.24 -0.04 1.87 2.04 1b3iA1 LYS 19 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 1b3iA1 LYS 19 HG2 0.01 0.04 0.20 -0.04 1.46 1.66 1b3iA1 LYS 19 HG3 0.03 0.07 0.20 -0.04 1.46 1.72 1b3iA1 LYS 19 HD2 0.01 -0.02 0.06 -0.04 1.69 1.71 1b3iA1 LYS 19 HD3 0.01 -0.06 0.02 -0.04 1.68 1.61 1b3iA1 LYS 19 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.93 1b3iA1 LYS 19 HE3 0.00 0.04 0.05 -0.04 2.99 3.05 1b3iA1 ALA 20 H 0.03 0.01 -0.35 -0.55 8.40 7.54 1b3iA1 ALA 20 HA 0.05 0.13 1.01 -0.75 4.34 4.78 1b3iA1 ALA 20 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 1b3iA1 LEU 21 H 0.06 0.27 0.14 -0.55 8.37 8.29 1b3iA1 LEU 21 HA -0.00 0.11 0.83 -0.75 4.35 4.53 1b3iA1 LEU 21 HB2 -0.03 0.12 -0.01 -0.04 1.64 1.67 1b3iA1 LEU 21 HB3 0.01 0.19 0.12 -0.04 1.64 1.92 1b3iA1 LEU 21 HG -0.04 -0.11 -0.28 -0.04 1.64 1.17 1b3iA1 LEU 21 HD13 -0.05 0.02 0.10 -0.04 0.93 0.96 1b3iA1 LEU 21 HD23 -0.17 -0.02 -0.13 -0.04 0.89 0.53 1b3iA1 SER 22 H -0.01 0.29 0.23 -0.55 8.46 8.43 1b3iA1 SER 22 HA 0.02 0.01 1.13 -0.75 4.49 4.89 1b3iA1 SER 22 HB2 0.02 -0.03 -0.10 -0.04 3.95 3.80 1b3iA1 SER 22 HB3 0.00 0.04 0.05 -0.04 3.93 3.97 1b3iA1 ILE 23 H 0.00 0.45 0.26 -0.55 8.25 8.41 1b3iA1 ILE 23 HA -0.02 0.20 0.62 -0.75 4.18 4.22 1b3iA1 ILE 23 HB -0.03 -0.07 0.17 -0.04 1.89 1.91 1b3iA1 ILE 23 HG12 -0.06 0.03 -0.19 -0.04 1.49 1.24 1b3iA1 ILE 23 HG13 -0.04 -0.11 -0.21 -0.04 1.21 0.80 1b3iA1 ILE 23 HG23 -0.05 0.01 -0.24 -0.04 0.93 0.62 1b3iA1 ILE 23 HD13 -0.08 -0.01 -0.29 -0.04 0.88 0.46 1b3iA1 SER 24 H -0.02 0.28 0.16 -0.55 8.46 8.33 1b3iA1 SER 24 HA 0.00 -0.06 0.84 -0.75 4.49 4.52 1b3iA1 SER 24 HB2 -0.01 0.08 -0.09 -0.04 3.95 3.89 1b3iA1 SER 24 HB3 0.00 0.07 0.02 -0.04 3.93 3.99 1b3iA1 ALA 25 H 0.01 0.20 -0.03 -0.55 8.40 8.03 1b3iA1 ALA 25 HA -0.00 -0.02 0.32 -0.75 4.34 3.89 1b3iA1 ALA 25 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1b3iA1 GLY 26 H -0.02 0.29 0.33 -0.55 8.43 8.49 1b3iA1 GLY 26 HA2 -0.01 0.00 0.42 -0.51 4.01 3.92 1b3iA1 GLY 26 HA3 -0.01 0.11 0.87 -0.51 4.01 4.47 1b3iA1 ASP 27 H -0.02 0.55 0.23 -0.55 8.40 8.60 1b3iA1 ASP 27 HA -0.02 0.10 0.55 -0.75 4.63 4.50 1b3iA1 ASP 27 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 1b3iA1 ASP 27 HB3 -0.03 0.11 0.10 -0.04 2.70 2.84 1b3iA1 THR 28 H -0.02 0.18 0.17 -0.55 8.28 8.06 1b3iA1 THR 28 HA -0.01 0.20 1.02 -0.75 4.39 4.84 1b3iA1 THR 28 HB -0.01 -0.04 0.02 -0.04 4.32 4.26 1b3iA1 THR 28 HG23 0.03 -0.03 -0.31 -0.04 1.22 0.86 1b3iA1 VAL 29 H 0.03 0.65 0.22 -0.55 8.24 8.58 1b3iA1 VAL 29 HA -0.11 0.15 0.87 -0.75 4.13 4.28 1b3iA1 VAL 29 HB 0.04 -0.00 0.07 -0.04 2.12 2.18 1b3iA1 VAL 29 HG13 -0.43 0.03 -0.22 -0.04 0.97 0.31 1b3iA1 VAL 29 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.52 1b3iA1 GLU 30 H -0.11 0.72 0.22 -0.55 8.60 8.89 1b3iA1 GLU 30 HA 0.14 0.07 0.70 -0.75 4.29 4.44 1b3iA1 GLU 30 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 1b3iA1 GLU 30 HB3 -0.06 -0.06 0.10 -0.04 1.99 1.92 1b3iA1 GLU 30 HG2 0.04 -0.02 -0.11 -0.04 2.34 2.20 1b3iA1 GLU 30 HG3 0.10 0.02 -0.17 -0.04 2.34 2.25 1b3iA1 PHE 31 H 0.14 0.31 0.16 -0.55 8.34 8.40 1b3iA1 PHE 31 HA -0.09 0.22 0.94 -0.75 4.62 4.93 1b3iA1 PHE 31 HB2 -0.30 0.06 0.19 -0.04 3.15 3.06 1b3iA1 PHE 31 HB3 -0.33 -0.04 0.00 -0.04 3.06 2.65 1b3iA1 PHE 31 HD2 -0.14 0.02 -0.16 -0.04 7.28 6.96 1b3iA1 PHE 31 HE2 -0.46 0.01 -0.12 -0.04 7.38 6.77 1b3iA1 PHE 31 HZ -0.57 -0.06 -0.17 -0.04 7.32 6.48 1b3iA1 VAL 32 H -0.00 0.75 0.27 -0.55 8.24 8.72 1b3iA1 VAL 32 HA 0.12 -0.05 1.00 -0.75 4.13 4.45 1b3iA1 VAL 32 HB 0.01 -0.05 -0.14 -0.04 2.12 1.91 1b3iA1 VAL 32 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 1b3iA1 VAL 32 HG23 0.01 -0.08 0.05 -0.04 0.95 0.90 1b3iA1 MET 33 H 0.07 0.10 0.03 -0.55 8.47 8.13 1b3iA1 MET 33 HA -0.08 0.13 0.92 -0.75 4.52 4.73 1b3iA1 MET 33 HB2 0.13 -0.10 0.07 -0.04 2.15 2.20 1b3iA1 MET 33 HB3 0.04 0.04 -0.02 -0.04 2.03 2.05 1b3iA1 MET 33 HG2 0.08 0.13 -0.13 -0.04 2.63 2.67 1b3iA1 MET 33 HG3 0.19 -0.05 -0.06 -0.04 2.56 2.60 1b3iA1 MET 33 HE3 0.09 -0.01 -0.14 -0.04 2.10 2.00 1b3iA1 ASN 34 H -0.18 0.42 0.18 -0.55 8.53 8.40 1b3iA1 ASN 34 HA -0.06 0.06 0.45 -0.75 4.76 4.47 1b3iA1 ASN 34 HB2 -0.12 0.09 -0.47 -0.04 2.88 2.34 1b3iA1 ASN 34 HB3 -0.09 -0.09 -0.32 -0.04 2.79 2.25 1b3iA1 ASN 34 HD21 -0.06 -0.14 -0.35 -0.04 7.03 6.44 1b3iA1 ASN 34 HD22 -0.04 -0.13 -0.06 -0.04 7.74 7.47 1b3iA1 LYS 35 H -0.09 0.50 0.20 -0.55 8.42 8.47 1b3iA1 LYS 35 HA -0.03 0.08 0.30 -0.75 4.32 3.92 1b3iA1 LYS 35 HB2 -0.29 -0.15 0.14 -0.04 1.87 1.54 1b3iA1 LYS 35 HB3 -0.16 0.23 -0.07 -0.04 1.79 1.74 1b3iA1 LYS 35 HG2 -0.15 -0.06 -0.31 -0.04 1.46 0.90 1b3iA1 LYS 35 HG3 -0.38 -0.03 -0.17 -0.04 1.46 0.84 1b3iA1 LYS 35 HD2 -0.14 0.07 -0.41 -0.04 1.69 1.17 1b3iA1 LYS 35 HD3 -0.13 0.04 -0.58 -0.04 1.68 0.97 1b3iA1 LYS 35 HE2 -0.13 -0.07 0.01 -0.04 2.99 2.76 1b3iA1 LYS 35 HE3 -0.54 -0.06 -0.03 -0.04 2.99 2.31 1b3iA1 VAL 36 H -0.11 0.12 0.09 -0.55 8.24 7.79 1b3iA1 VAL 36 HA 0.04 0.04 0.35 -0.75 4.13 3.80 1b3iA1 VAL 36 HB -0.05 -0.01 -0.08 -0.04 2.12 1.94 1b3iA1 VAL 36 HG13 -0.09 -0.03 -0.37 -0.04 0.97 0.43 1b3iA1 VAL 36 HG23 -0.07 0.02 0.08 -0.04 0.95 0.94 1b3iA1 GLY 37 H 0.10 -0.05 -0.19 -0.55 8.43 7.74 1b3iA1 GLY 37 HA2 -0.29 0.37 0.48 -0.51 4.01 4.06 1b3iA1 GLY 37 HA3 0.17 -0.05 0.18 -0.51 4.01 3.80 1b3iA1 PRO 38 HA 0.13 0.10 0.25 -0.51 4.44 4.41 1b3iA1 PRO 38 HB2 0.08 0.03 -0.06 -0.04 2.28 2.29 1b3iA1 PRO 38 HB3 0.05 0.04 -0.08 -0.04 2.02 1.99 1b3iA1 PRO 38 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 1b3iA1 PRO 38 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1b3iA1 PRO 38 HD2 -0.07 0.07 0.14 -0.04 3.68 3.78 1b3iA1 PRO 38 HD3 -0.01 0.10 0.24 -0.04 3.65 3.94 1b3iA1 HIS 39 H 0.35 0.24 0.05 -0.55 8.41 8.50 1b3iA1 HIS 39 HA 0.10 0.17 0.69 -0.75 4.63 4.84 1b3iA1 HIS 39 HB2 0.33 -0.02 -0.05 -0.04 3.26 3.48 1b3iA1 HIS 39 HB3 -0.01 -0.08 0.14 -0.04 3.20 3.20 1b3iA1 HIS 39 HD2 0.15 -0.17 -0.35 -0.04 6.97 6.56 1b3iA1 HIS 39 HE1 -0.29 -0.14 -0.13 -0.04 7.75 7.15 1b3iA1 ASN 40 H 0.02 0.33 0.18 -0.55 8.53 8.51 1b3iA1 ASN 40 HA -0.21 0.04 0.30 -0.75 4.76 4.15 1b3iA1 ASN 40 HB2 0.04 0.23 0.03 -0.04 2.88 3.14 1b3iA1 ASN 40 HB3 0.15 0.07 0.11 -0.04 2.79 3.08 1b3iA1 ASN 40 HD21 0.06 0.04 -0.12 -0.04 7.03 6.98 1b3iA1 ASN 40 HD22 0.03 -0.04 -0.14 -0.04 7.74 7.56 1b3iA1 VAL 41 H -0.10 0.36 0.20 -0.55 8.24 8.15 1b3iA1 VAL 41 HA -0.28 0.17 0.90 -0.75 4.13 4.17 1b3iA1 VAL 41 HB -0.11 -0.05 0.23 -0.04 2.12 2.14 1b3iA1 VAL 41 HG13 -0.75 -0.01 -0.13 -0.04 0.97 0.04 1b3iA1 VAL 41 HG23 -0.79 0.04 -0.12 -0.04 0.95 0.04 1b3iA1 ILE 42 H -0.25 0.33 0.06 -0.55 8.25 7.84 1b3iA1 ILE 42 HA -0.12 0.10 0.85 -0.75 4.18 4.25 1b3iA1 ILE 42 HB -0.53 0.15 0.09 -0.04 1.89 1.56 1b3iA1 ILE 42 HG12 -0.05 -0.15 -0.76 -0.04 1.49 0.49 1b3iA1 ILE 42 HG13 0.04 -0.12 -0.14 -0.04 1.21 0.95 1b3iA1 ILE 42 HG23 -0.04 0.03 -0.07 -0.04 0.93 0.81 1b3iA1 ILE 42 HD13 0.02 0.06 -0.25 -0.04 0.88 0.67 1b3iA1 PHE 43 H 0.06 0.07 -0.07 -0.55 8.34 7.84 1b3iA1 PHE 43 HA 0.03 -0.05 0.46 -0.75 4.62 4.30 1b3iA1 PHE 43 HB2 -0.02 0.12 -0.05 -0.04 3.15 3.16 1b3iA1 PHE 43 HB3 0.05 -0.05 -0.01 -0.04 3.06 3.01 1b3iA1 PHE 43 HD2 0.02 0.01 -0.09 -0.04 7.28 7.18 1b3iA1 PHE 43 HE2 -0.11 0.06 -0.21 -0.04 7.38 7.08 1b3iA1 PHE 43 HZ -0.16 0.07 -0.13 -0.04 7.32 7.05 1b3iA1 ASP 44 H 0.28 0.82 0.46 -0.55 8.40 9.40 1b3iA1 ASP 44 HA 0.40 0.21 0.75 -0.75 4.63 5.24 1b3iA1 ASP 44 HB2 0.26 -0.06 -0.27 -0.04 2.71 2.61 1b3iA1 ASP 44 HB3 0.17 0.01 -0.00 -0.04 2.70 2.84 1b3iA1 LYS 45 H 0.18 0.24 0.20 -0.55 8.42 8.49 1b3iA1 LYS 45 HA 0.05 -0.06 0.33 -0.75 4.32 3.88 1b3iA1 LYS 45 HB2 0.07 0.04 -0.46 -0.04 1.87 1.48 1b3iA1 LYS 45 HB3 0.02 -0.01 -0.07 -0.04 1.79 1.69 1b3iA1 LYS 45 HG2 0.03 -0.13 0.15 -0.04 1.46 1.47 1b3iA1 LYS 45 HG3 0.06 0.25 0.25 -0.04 1.46 1.98 1b3iA1 LYS 45 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1b3iA1 LYS 45 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1b3iA1 LYS 45 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 1b3iA1 LYS 45 HE3 0.04 0.05 0.03 -0.04 2.99 3.07 1b3iA1 VAL 46 H -0.06 0.17 0.19 -0.55 8.24 7.98 1b3iA1 VAL 46 HA -0.21 0.30 0.97 -0.75 4.13 4.44 1b3iA1 VAL 46 HB -0.91 0.16 0.00 -0.04 2.12 1.33 1b3iA1 VAL 46 HG13 -0.09 -0.06 -0.25 -0.04 0.97 0.53 1b3iA1 VAL 46 HG23 -0.16 0.01 -0.18 -0.04 0.95 0.58 1b3iA1 PRO 47 HA -0.08 0.07 0.54 -0.51 4.44 4.46 1b3iA1 PRO 47 HB2 -0.07 0.13 0.08 -0.04 2.28 2.38 1b3iA1 PRO 47 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.04 1b3iA1 PRO 47 HG2 -0.14 0.16 0.07 -0.04 2.03 2.08 1b3iA1 PRO 47 HG3 -0.10 -0.01 0.13 -0.04 2.03 2.00 1b3iA1 PRO 47 HD2 -0.55 0.06 0.06 -0.04 3.68 3.20 1b3iA1 PRO 47 HD3 -0.24 0.27 0.22 -0.04 3.65 3.85 1b3iA1 ALA 48 H -0.04 0.06 0.17 -0.55 8.40 8.04 1b3iA1 ALA 48 HA -0.04 0.03 0.38 -0.75 4.34 3.95 1b3iA1 ALA 48 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1b3iA1 GLY 49 H -0.02 0.14 0.10 -0.55 8.43 8.10 1b3iA1 GLY 49 HA2 0.00 -0.02 0.39 -0.51 4.01 3.87 1b3iA1 GLY 49 HA3 0.01 0.21 0.85 -0.51 4.01 4.56 1b3iA1 GLU 50 H -0.03 0.40 -0.08 -0.55 8.60 8.34 1b3iA1 GLU 50 HA 0.01 0.24 0.93 -0.75 4.29 4.72 1b3iA1 GLU 50 HB2 0.25 0.08 -0.03 -0.04 2.09 2.34 1b3iA1 GLU 50 HB3 0.14 -0.07 -0.06 -0.04 1.99 1.96 1b3iA1 GLU 50 HG2 0.04 0.08 0.06 -0.04 2.34 2.48 1b3iA1 GLU 50 HG3 0.14 -0.03 -0.01 -0.04 2.34 2.40 1b3iA1 SER 51 H -0.06 0.17 -0.05 -0.55 8.46 7.98 1b3iA1 SER 51 HA -0.06 0.25 0.84 -0.75 4.49 4.77 1b3iA1 SER 51 HB2 -0.06 -0.01 0.04 -0.04 3.95 3.88 1b3iA1 SER 51 HB3 -0.06 0.03 -0.07 -0.04 3.93 3.78 1b3iA1 ALA 52 H -0.11 0.21 -0.10 -0.55 8.40 7.85 1b3iA1 ALA 52 HA -0.53 0.03 0.34 -0.75 4.34 3.43 1b3iA1 ALA 52 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1b3iA1 PRO 53 HA 0.04 0.14 0.38 -0.51 4.44 4.49 1b3iA1 PRO 53 HB2 0.02 0.05 0.17 -0.04 2.28 2.48 1b3iA1 PRO 53 HB3 0.04 0.11 0.03 -0.04 2.02 2.16 1b3iA1 PRO 53 HG2 -0.01 0.06 -0.00 -0.04 2.03 2.03 1b3iA1 PRO 53 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 1b3iA1 PRO 53 HD2 -0.05 -0.01 -0.16 -0.04 3.68 3.42 1b3iA1 PRO 53 HD3 -0.02 -0.03 0.10 -0.04 3.65 3.65 1b3iA1 ALA 54 H -0.06 0.39 -0.40 -0.55 8.40 7.78 1b3iA1 ALA 54 HA -0.01 0.12 0.55 -0.75 4.34 4.25 1b3iA1 ALA 54 HB3 -0.05 0.02 -0.13 -0.04 1.41 1.21 1b3iA1 LEU 55 H -0.17 0.36 0.20 -0.55 8.37 8.20 1b3iA1 LEU 55 HA -0.06 0.09 0.42 -0.75 4.35 4.05 1b3iA1 LEU 55 HB2 -0.61 0.00 0.14 -0.04 1.64 1.12 1b3iA1 LEU 55 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 1b3iA1 LEU 55 HG -0.16 0.00 0.00 -0.04 1.64 1.45 1b3iA1 LEU 55 HD13 -0.26 -0.02 -0.07 -0.04 0.93 0.54 1b3iA1 LEU 55 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 1b3iA1 SER 56 H 0.11 0.08 -0.15 -0.55 8.46 7.95 1b3iA1 SER 56 HA 0.19 -0.05 0.28 -0.75 4.49 4.15 1b3iA1 SER 56 HB2 0.07 0.01 0.02 -0.04 3.95 4.01 1b3iA1 SER 56 HB3 0.05 0.07 0.10 -0.04 3.93 4.10 1b3iA1 ASN 57 H 0.05 0.17 0.38 -0.55 8.53 8.59 1b3iA1 ASN 57 HA 0.04 0.21 1.00 -0.75 4.76 5.26 1b3iA1 ASN 57 HB2 0.11 0.07 0.23 -0.04 2.88 3.24 1b3iA1 ASN 57 HB3 0.21 -0.15 0.12 -0.04 2.79 2.93 1b3iA1 ASN 57 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.91 1b3iA1 ASN 57 HD22 -0.15 0.02 0.02 -0.04 7.74 7.59 1b3iA1 THR 58 H 0.05 0.26 0.09 -0.55 8.28 8.14 1b3iA1 THR 58 HA 0.07 0.14 0.61 -0.75 4.39 4.45 1b3iA1 THR 58 HB 0.05 0.06 0.01 -0.04 4.32 4.39 1b3iA1 THR 58 HG23 0.04 0.01 -0.00 -0.04 1.22 1.22 1b3iA1 LYS 59 H 0.13 0.08 -0.72 -0.55 8.42 7.36 1b3iA1 LYS 59 HA 0.08 0.16 0.59 -0.75 4.32 4.41 1b3iA1 LYS 59 HB2 0.08 -0.01 0.03 -0.04 1.87 1.93 1b3iA1 LYS 59 HB3 0.19 -0.00 0.11 -0.04 1.79 2.04 1b3iA1 LYS 59 HG2 0.07 0.04 -0.11 -0.04 1.46 1.42 1b3iA1 LYS 59 HG3 0.05 0.01 -0.01 -0.04 1.46 1.47 1b3iA1 LYS 59 HD2 0.07 0.00 0.02 -0.04 1.69 1.73 1b3iA1 LYS 59 HD3 0.11 -0.01 0.02 -0.04 1.68 1.77 1b3iA1 LYS 59 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 1b3iA1 LYS 59 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1b3iA1 LEU 60 H 0.10 0.43 -0.26 -0.55 8.37 8.10 1b3iA1 LEU 60 HA 0.26 0.28 0.42 -0.75 4.35 4.56 1b3iA1 LEU 60 HB2 0.07 -0.06 -0.00 -0.04 1.64 1.61 1b3iA1 LEU 60 HB3 0.08 0.03 0.03 -0.04 1.64 1.75 1b3iA1 LEU 60 HG 0.05 -0.06 0.14 -0.04 1.64 1.74 1b3iA1 LEU 60 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1b3iA1 LEU 60 HD23 0.04 0.07 0.07 -0.04 0.89 1.03 1b3iA1 ALA 61 H 0.24 0.11 0.20 -0.55 8.40 8.40 1b3iA1 ALA 61 HA -0.14 0.05 0.61 -0.75 4.34 4.10 1b3iA1 ALA 61 HB3 -1.20 0.01 0.12 -0.04 1.41 0.30 1b3iA1 ILE 62 H -0.05 0.25 0.22 -0.55 8.25 8.11 1b3iA1 ILE 62 HA -0.00 0.02 0.40 -0.75 4.18 3.85 1b3iA1 ILE 62 HB -0.02 -0.04 0.12 -0.04 1.89 1.91 1b3iA1 ILE 62 HG12 0.00 0.22 0.06 -0.04 1.49 1.73 1b3iA1 ILE 62 HG13 -0.00 -0.01 0.05 -0.04 1.21 1.21 1b3iA1 ILE 62 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.84 1b3iA1 ILE 62 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.82 1b3iA1 ALA 63 H -0.07 0.02 -0.04 -0.55 8.40 7.75 1b3iA1 ALA 63 HA -0.04 0.11 0.42 -0.75 4.34 4.07 1b3iA1 ALA 63 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1b3iA1 PRO 64 HA -0.05 -0.01 0.49 -0.51 4.44 4.36 1b3iA1 PRO 64 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 1b3iA1 PRO 64 HB3 0.00 0.02 0.03 -0.04 2.02 2.03 1b3iA1 PRO 64 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1b3iA1 PRO 64 HG3 -0.00 0.02 0.09 -0.04 2.03 2.10 1b3iA1 PRO 64 HD2 -0.02 0.01 0.23 -0.04 3.68 3.85 1b3iA1 PRO 64 HD3 -0.02 0.32 0.35 -0.04 3.65 4.25 1b3iA1 GLY 65 H -0.03 0.02 0.07 -0.55 8.43 7.94 1b3iA1 GLY 65 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1b3iA1 GLY 65 HA3 -0.03 0.11 0.43 -0.51 4.01 4.01 1b3iA1 SER 66 H -0.05 0.26 -0.05 -0.55 8.46 8.07 1b3iA1 SER 66 HA 0.05 -0.12 0.57 -0.75 4.49 4.24 1b3iA1 SER 66 HB2 0.01 0.24 -0.02 -0.04 3.95 4.14 1b3iA1 SER 66 HB3 0.02 -0.00 -0.02 -0.04 3.93 3.89 1b3iA1 PHE 67 H 0.21 0.02 0.19 -0.55 8.34 8.21 1b3iA1 PHE 67 HA -0.08 0.01 0.39 -0.75 4.62 4.19 1b3iA1 PHE 67 HB2 -0.27 0.23 0.16 -0.04 3.15 3.23 1b3iA1 PHE 67 HB3 -1.11 0.01 0.15 -0.04 3.06 2.07 1b3iA1 PHE 67 HD2 -0.20 -0.02 -0.07 -0.04 7.28 6.95 1b3iA1 PHE 67 HE2 0.05 0.04 -0.08 -0.04 7.38 7.35 1b3iA1 PHE 67 HZ 0.08 0.08 -0.41 -0.04 7.32 7.03 1b3iA1 TYR 68 H -0.15 0.30 0.23 -0.55 8.29 8.13 1b3iA1 TYR 68 HA 0.10 0.11 0.44 -0.75 4.56 4.45 1b3iA1 TYR 68 HB2 0.07 0.03 0.14 -0.04 3.06 3.26 1b3iA1 TYR 68 HB3 0.09 0.19 0.06 -0.04 2.98 3.27 1b3iA1 TYR 68 HD2 0.10 0.08 -0.37 -0.04 7.15 6.92 1b3iA1 TYR 68 HE2 -0.03 -0.00 -0.05 -0.04 6.85 6.72 1b3iA1 SER 69 H 0.24 0.20 0.20 -0.55 8.46 8.55 1b3iA1 SER 69 HA 0.29 0.27 1.05 -0.75 4.49 5.34 1b3iA1 SER 69 HB2 0.09 -0.00 -0.10 -0.04 3.95 3.89 1b3iA1 SER 69 HB3 0.10 -0.02 -0.02 -0.04 3.93 3.94 1b3iA1 VAL 70 H 0.15 0.31 0.07 -0.55 8.24 8.23 1b3iA1 VAL 70 HA 0.05 0.09 0.65 -0.75 4.13 4.16 1b3iA1 VAL 70 HB 0.03 0.05 -0.03 -0.04 2.12 2.14 1b3iA1 VAL 70 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1b3iA1 VAL 70 HG23 0.20 -0.01 -0.08 -0.04 0.95 1.02 1b3iA1 THR 71 H 0.01 0.15 0.15 -0.55 8.28 8.04 1b3iA1 THR 71 HA -0.01 0.15 0.95 -0.75 4.39 4.73 1b3iA1 THR 71 HB -0.01 -0.06 0.09 -0.04 4.32 4.31 1b3iA1 THR 71 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.14 1b3iA1 LEU 72 H -0.05 0.68 0.27 -0.55 8.37 8.73 1b3iA1 LEU 72 HA -0.06 0.16 0.87 -0.75 4.35 4.56 1b3iA1 LEU 72 HB2 -0.16 0.06 -0.11 -0.04 1.64 1.39 1b3iA1 LEU 72 HB3 -0.22 -0.05 -0.01 -0.04 1.64 1.31 1b3iA1 LEU 72 HG -0.10 0.01 -0.51 -0.04 1.64 1.00 1b3iA1 LEU 72 HD13 -0.40 0.01 -0.20 -0.04 0.93 0.29 1b3iA1 LEU 72 HD23 -0.16 -0.02 -0.08 -0.04 0.89 0.59 1b3iA1 GLY 73 H -0.02 0.02 0.11 -0.55 8.43 7.99 1b3iA1 GLY 73 HA2 -0.01 -0.05 0.67 -0.51 4.01 4.12 1b3iA1 GLY 73 HA3 0.00 0.08 0.23 -0.51 4.01 3.81 1b3iA1 THR 74 H 0.06 -0.03 0.09 -0.55 8.28 7.85 1b3iA1 THR 74 HA 0.06 0.13 0.44 -0.75 4.39 4.26 1b3iA1 THR 74 HB 0.19 -0.14 -0.03 -0.04 4.32 4.30 1b3iA1 THR 74 HG23 0.08 0.00 -0.19 -0.04 1.22 1.08 1b3iA1 PRO 75 HA 0.10 0.31 0.72 -0.51 4.44 5.06 1b3iA1 PRO 75 HB2 0.04 -0.06 0.07 -0.04 2.28 2.29 1b3iA1 PRO 75 HB3 0.04 0.11 0.25 -0.04 2.02 2.38 1b3iA1 PRO 75 HG2 0.03 -0.02 0.15 -0.04 2.03 2.15 1b3iA1 PRO 75 HG3 0.03 0.03 0.16 -0.04 2.03 2.20 1b3iA1 PRO 75 HD2 0.04 0.06 0.27 -0.04 3.68 4.01 1b3iA1 PRO 75 HD3 0.04 0.14 0.28 -0.04 3.65 4.07 1b3iA1 GLY 76 H 0.13 0.13 0.22 -0.55 8.43 8.36 1b3iA1 GLY 76 HA2 0.05 -0.01 0.31 -0.51 4.01 3.85 1b3iA1 GLY 76 HA3 0.01 0.22 0.74 -0.51 4.01 4.47 1b3iA1 THR 77 H 0.02 0.18 0.18 -0.55 8.28 8.10 1b3iA1 THR 77 HA 0.21 0.24 1.06 -0.75 4.39 5.15 1b3iA1 THR 77 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 1b3iA1 THR 77 HG23 0.09 0.01 -0.13 -0.04 1.22 1.15 1b3iA1 TYR 78 H 0.47 1.16 0.45 -0.55 8.29 9.82 1b3iA1 TYR 78 HA 0.12 0.15 0.87 -0.75 4.56 4.94 1b3iA1 TYR 78 HB2 0.15 0.05 0.15 -0.04 3.06 3.37 1b3iA1 TYR 78 HB3 0.24 -0.05 -0.06 -0.04 2.98 3.07 1b3iA1 TYR 78 HD2 0.01 0.05 -0.12 -0.04 7.15 7.05 1b3iA1 TYR 78 HE2 -0.04 0.03 -0.19 -0.04 6.85 6.61 1b3iA1 SER 79 H 0.24 0.28 0.29 -0.55 8.46 8.72 1b3iA1 SER 79 HA 0.25 0.31 1.18 -0.75 4.49 5.48 1b3iA1 SER 79 HB2 0.09 0.06 0.10 -0.04 3.95 4.16 1b3iA1 SER 79 HB3 0.08 0.04 0.06 -0.04 3.93 4.07 1b3iA1 PHE 80 H -0.26 0.51 0.27 -0.55 8.34 8.30 1b3iA1 PHE 80 HA -0.04 -0.01 0.76 -0.75 4.62 4.58 1b3iA1 PHE 80 HB2 -0.48 -0.05 -0.07 -0.04 3.15 2.51 1b3iA1 PHE 80 HB3 -0.44 -0.04 -0.20 -0.04 3.06 2.34 1b3iA1 PHE 80 HD2 -0.52 -0.07 -0.34 -0.04 7.28 6.30 1b3iA1 PHE 80 HE2 -0.98 -0.01 -0.43 -0.04 7.38 5.92 1b3iA1 PHE 80 HZ -0.25 0.16 -0.22 -0.04 7.32 6.97 1b3iA1 TYR 81 H -0.14 0.31 0.04 -0.55 8.29 7.94 1b3iA1 TYR 81 HA 0.22 0.15 0.58 -0.75 4.56 4.76 1b3iA1 TYR 81 HB2 0.07 0.03 0.03 -0.04 3.06 3.15 1b3iA1 TYR 81 HB3 0.03 0.11 -0.21 -0.04 2.98 2.87 1b3iA1 TYR 81 HD2 0.07 -0.06 -0.70 -0.04 7.15 6.42 1b3iA1 TYR 81 HE2 0.06 -0.06 -0.12 -0.04 6.85 6.70 1b3iA1 CYS 82 H 0.32 0.42 0.14 -0.55 8.50 8.82 1b3iA1 CYS 82 HA 0.19 0.11 0.75 -0.75 4.58 4.88 1b3iA1 CYS 82 HB2 -0.04 0.15 0.11 -0.04 2.97 3.15 1b3iA1 CYS 82 HB3 0.12 -0.14 -0.08 -0.04 2.97 2.84 1b3iA1 THR 83 H 0.12 0.13 0.01 -0.55 8.28 8.00 1b3iA1 THR 83 HA 0.27 0.08 0.24 -0.75 4.39 4.23 1b3iA1 THR 83 HB 0.07 -0.04 0.02 -0.04 4.32 4.33 1b3iA1 THR 83 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1b3iA1 PRO 84 HA -0.09 0.12 0.52 -0.51 4.44 4.48 1b3iA1 PRO 84 HB2 -0.58 0.10 -0.05 -0.04 2.28 1.71 1b3iA1 PRO 84 HB3 -0.20 0.03 -0.01 -0.04 2.02 1.81 1b3iA1 PRO 84 HG2 -0.44 0.11 -0.01 -0.04 2.03 1.65 1b3iA1 PRO 84 HG3 -0.17 0.06 -0.13 -0.04 2.03 1.75 1b3iA1 PRO 84 HD2 -0.01 -0.04 -0.19 -0.04 3.68 3.39 1b3iA1 PRO 84 HD3 -0.01 0.08 -0.01 -0.04 3.65 3.67 1b3iA1 HIS 85 H -0.30 0.14 -0.13 -0.55 8.41 7.58 1b3iA1 HIS 85 HA -0.02 0.04 0.51 -0.75 4.63 4.40 1b3iA1 HIS 85 HB2 -0.06 -0.03 0.14 -0.04 3.26 3.28 1b3iA1 HIS 85 HB3 -0.03 0.07 0.10 -0.04 3.20 3.30 1b3iA1 HIS 85 HD2 -0.04 -0.05 -0.01 -0.04 6.97 6.82 1b3iA1 HIS 85 HE1 -0.98 0.24 0.24 -0.04 7.75 7.20 1b3iA1 ARG 86 H 0.01 0.73 -0.21 -0.55 8.46 8.44 1b3iA1 ARG 86 HA 0.05 0.13 0.66 -0.75 4.34 4.43 1b3iA1 ARG 86 HB2 -0.08 -0.08 0.02 -0.04 1.90 1.72 1b3iA1 ARG 86 HB3 0.00 0.28 0.00 -0.04 1.80 2.05 1b3iA1 ARG 86 HG2 -0.01 0.08 0.20 -0.04 1.67 1.90 1b3iA1 ARG 86 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.44 1b3iA1 ARG 86 HD2 -0.06 -0.05 0.01 -0.04 3.22 3.07 1b3iA1 ARG 86 HD3 -0.02 0.19 0.11 -0.04 3.22 3.45 1b3iA1 GLY 87 H 0.01 0.17 0.16 -0.55 8.43 8.22 1b3iA1 GLY 87 HA2 -0.00 0.18 0.65 -0.51 4.01 4.32 1b3iA1 GLY 87 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1b3iA1 ALA 88 H 0.05 -0.00 -0.18 -0.55 8.40 7.72 1b3iA1 ALA 88 HA 0.03 0.08 0.39 -0.75 4.34 4.08 1b3iA1 ALA 88 HB3 0.07 0.03 0.05 -0.04 1.41 1.52 1b3iA1 GLY 89 H 0.03 0.00 -0.92 -0.55 8.43 6.99 1b3iA1 GLY 89 HA2 0.01 0.03 0.21 -0.51 4.01 3.75 1b3iA1 GLY 89 HA3 0.01 0.10 0.52 -0.51 4.01 4.13 1b3iA1 MET 90 H 0.04 0.25 0.02 -0.55 8.47 8.23 1b3iA1 MET 90 HA -0.01 0.15 1.12 -0.75 4.52 5.03 1b3iA1 MET 90 HB2 -0.04 0.36 -0.10 -0.04 2.15 2.32 1b3iA1 MET 90 HB3 0.01 0.20 0.27 -0.04 2.03 2.47 1b3iA1 MET 90 HG2 -0.70 -0.07 -0.04 -0.04 2.63 1.77 1b3iA1 MET 90 HG3 -0.35 -0.23 -0.08 -0.04 2.56 1.85 1b3iA1 MET 90 HE3 -0.49 -0.04 -0.20 -0.04 2.10 1.32 1b3iA1 VAL 91 H 0.05 0.30 0.03 -0.55 8.24 8.07 1b3iA1 VAL 91 HA 0.10 0.14 1.00 -0.75 4.13 4.61 1b3iA1 VAL 91 HB -0.08 0.11 0.17 -0.04 2.12 2.28 1b3iA1 VAL 91 HG13 0.08 0.02 -0.04 -0.04 0.97 1.00 1b3iA1 VAL 91 HG23 -0.01 -0.01 -0.02 -0.04 0.95 0.87 1b3iA1 GLY 92 H -1.00 0.23 0.17 -0.55 8.43 7.29 1b3iA1 GLY 92 HA2 -0.18 0.32 0.85 -0.51 4.01 4.49 1b3iA1 GLY 92 HA3 -0.45 0.02 0.31 -0.51 4.01 3.38 1b3iA1 THR 93 H 0.11 0.48 0.37 -0.55 8.28 8.69 1b3iA1 THR 93 HA 0.29 0.25 0.96 -0.75 4.39 5.13 1b3iA1 THR 93 HB 0.08 -0.10 0.05 -0.04 4.32 4.32 1b3iA1 THR 93 HG23 0.11 -0.03 0.01 -0.04 1.22 1.26 1b3iA1 ILE 94 H 0.27 0.61 0.34 -0.55 8.25 8.91 1b3iA1 ILE 94 HA 0.08 0.29 0.83 -0.75 4.18 4.63 1b3iA1 ILE 94 HB 0.12 -0.10 -0.04 -0.04 1.89 1.83 1b3iA1 ILE 94 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.39 1b3iA1 ILE 94 HG13 0.14 -0.04 -0.86 -0.04 1.21 0.41 1b3iA1 ILE 94 HG23 -0.10 0.00 -0.30 -0.04 0.93 0.49 1b3iA1 ILE 94 HD13 -0.29 -0.02 -0.22 -0.04 0.88 0.31 1b3iA1 THR 95 H 0.05 0.54 0.37 -0.55 8.28 8.69 1b3iA1 THR 95 HA 0.15 0.31 1.12 -0.75 4.39 5.22 1b3iA1 THR 95 HB 0.04 -0.09 0.26 -0.04 4.32 4.49 1b3iA1 THR 95 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 1b3iA1 VAL 96 H 0.12 0.42 0.18 -0.55 8.24 8.41 1b3iA1 VAL 96 HA 0.00 0.18 0.48 -0.75 4.13 4.05 1b3iA1 VAL 96 HB 0.13 0.16 0.09 -0.04 2.12 2.46 1b3iA1 VAL 96 HG13 0.02 -0.08 -0.50 -0.04 0.97 0.37 1b3iA1 VAL 96 HG23 -0.19 0.02 -0.44 -0.04 0.95 0.30 1b3iA1 GLU 97 H 0.02 0.67 0.12 -0.55 8.60 8.86 1b3iA1 GLU 97 HA 0.03 0.15 0.60 -0.75 4.29 4.32 1b3iA1 GLU 97 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 1b3iA1 GLU 97 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1b3iA1 GLU 97 HG2 0.02 0.02 0.07 -0.04 2.34 2.41 1b3iA1 GLU 97 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29