============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 46.424 1.650 97.887 -99.200 -91.000 HIS 14 0.900 41.240 14.474 106.432 -99.200 -91.000 PHE 26 1.000 57.288 2.598 103.161 -99.200 -91.000 TYR 28 0.840 55.517 9.112 93.634 -99.200 -91.000 HIS 30 0.900 56.237 1.160 99.726 -99.200 -91.000 TYR 31 0.840 48.299 6.344 94.959 -99.200 -91.000 PHE 49 1.000 68.468 18.131 90.498 -99.200 -91.000 TRP 55 1.040 61.045 7.313 86.988 -99.200 -91.000 TRP6 55 1.020 62.867 5.816 86.759 -99.200 -91.000 TRP 58 1.040 56.635 3.217 90.771 -99.200 -91.000 TRP6 58 1.020 55.549 4.421 89.034 -99.200 -91.000 TYR 73 0.840 49.395 4.378 100.634 -99.200 -91.000 TYR 84 0.840 54.726 13.216 111.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hb8C1 SER 1 HA 0.03 -0.06 0.17 -0.75 4.49 3.88 1hb8C1 SER 1 HB2 0.07 -0.08 0.11 -0.04 3.95 4.01 1hb8C1 SER 1 HB3 0.03 0.05 0.07 -0.04 3.93 4.05 1hb8C1 GLN 2 H 0.02 0.21 0.13 -0.55 8.47 8.29 1hb8C1 GLN 2 HA 0.08 0.14 0.48 -0.75 4.36 4.31 1hb8C1 GLN 2 HB2 0.00 0.07 0.13 -0.04 2.15 2.31 1hb8C1 GLN 2 HB3 0.03 -0.04 0.13 -0.04 2.02 2.09 1hb8C1 GLN 2 HG2 0.03 0.03 -0.00 -0.04 2.40 2.42 1hb8C1 GLN 2 HG3 0.08 -0.04 -0.13 -0.04 2.39 2.26 1hb8C1 GLN 2 HE21 -0.11 0.12 0.03 -0.04 6.97 6.97 1hb8C1 GLN 2 HE22 -0.04 -0.03 0.03 -0.04 7.69 7.61 1hb8C1 ALA 3 H 0.05 0.11 -0.04 -0.55 8.40 7.98 1hb8C1 ALA 3 HA 0.05 0.11 0.40 -0.75 4.34 4.15 1hb8C1 ALA 3 HB3 0.03 0.02 0.05 -0.04 1.41 1.48 1hb8C1 GLU 4 H 0.07 0.08 -0.27 -0.55 8.60 7.93 1hb8C1 GLU 4 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1hb8C1 GLU 4 HB2 0.09 0.08 0.05 -0.04 2.09 2.26 1hb8C1 GLU 4 HB3 0.09 0.03 -0.02 -0.04 1.99 2.05 1hb8C1 GLU 4 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 1hb8C1 GLU 4 HG3 0.04 -0.06 0.01 -0.04 2.34 2.29 1hb8C1 PHE 5 H 0.22 0.39 -0.30 -0.55 8.34 8.11 1hb8C1 PHE 5 HA 0.11 0.02 0.43 -0.75 4.62 4.43 1hb8C1 PHE 5 HB2 0.01 0.05 0.13 -0.04 3.15 3.30 1hb8C1 PHE 5 HB3 -0.01 0.09 0.22 -0.04 3.06 3.32 1hb8C1 PHE 5 HD2 -0.03 0.01 -0.00 -0.04 7.28 7.21 1hb8C1 PHE 5 HE2 -0.61 0.01 -0.08 -0.04 7.38 6.66 1hb8C1 PHE 5 HZ -0.70 0.06 -0.00 -0.04 7.32 6.63 1hb8C1 ASP 6 H 0.13 0.66 -0.03 -0.55 8.40 8.62 1hb8C1 ASP 6 HA -0.16 0.03 0.39 -0.75 4.63 4.15 1hb8C1 ASP 6 HB2 0.04 0.06 0.12 -0.04 2.71 2.89 1hb8C1 ASP 6 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1hb8C1 LYS 7 H 0.02 0.40 -0.35 -0.55 8.42 7.94 1hb8C1 LYS 7 HA 0.00 0.05 0.49 -0.75 4.32 4.11 1hb8C1 LYS 7 HB2 0.02 0.02 0.10 -0.04 1.87 1.97 1hb8C1 LYS 7 HB3 0.03 0.11 0.16 -0.04 1.79 2.04 1hb8C1 LYS 7 HG2 0.01 -0.02 -0.19 -0.04 1.46 1.22 1hb8C1 LYS 7 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1hb8C1 LYS 7 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1hb8C1 LYS 7 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.63 1hb8C1 LYS 7 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.90 1hb8C1 LYS 7 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1hb8C1 ALA 8 H 0.02 0.57 -0.05 -0.55 8.40 8.40 1hb8C1 ALA 8 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 1hb8C1 ALA 8 HB3 0.11 0.03 0.12 -0.04 1.41 1.62 1hb8C1 ALA 9 H -0.11 0.55 -0.22 -0.55 8.40 8.07 1hb8C1 ALA 9 HA 0.12 0.01 0.37 -0.75 4.34 4.08 1hb8C1 ALA 9 HB3 -0.26 0.03 0.05 -0.04 1.41 1.20 1hb8C1 GLU 10 H -0.01 0.29 -0.49 -0.55 8.60 7.84 1hb8C1 GLU 10 HA 0.01 0.09 0.62 -0.75 4.29 4.25 1hb8C1 GLU 10 HB2 0.01 0.13 0.22 -0.04 2.09 2.40 1hb8C1 GLU 10 HB3 0.03 -0.05 -0.02 -0.04 1.99 1.91 1hb8C1 GLU 10 HG2 -0.01 0.09 0.02 -0.04 2.34 2.41 1hb8C1 GLU 10 HG3 0.01 -0.06 0.02 -0.04 2.34 2.27 1hb8C1 GLU 11 H 0.02 0.53 0.06 -0.55 8.60 8.66 1hb8C1 GLU 11 HA 0.06 0.05 0.42 -0.75 4.29 4.07 1hb8C1 GLU 11 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 1hb8C1 GLU 11 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1hb8C1 GLU 11 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.25 1hb8C1 GLU 11 HG3 0.00 0.39 0.08 -0.04 2.34 2.76 1hb8C1 VAL 12 H 0.01 0.59 -0.17 -0.55 8.24 8.13 1hb8C1 VAL 12 HA -0.00 0.01 0.31 -0.75 4.13 3.69 1hb8C1 VAL 12 HB -0.05 0.09 0.10 -0.04 2.12 2.21 1hb8C1 VAL 12 HG13 0.01 0.04 -0.18 -0.04 0.97 0.80 1hb8C1 VAL 12 HG23 -0.06 -0.03 0.03 -0.04 0.95 0.86 1hb8C1 LYS 13 H 0.03 0.32 -0.71 -0.55 8.42 7.51 1hb8C1 LYS 13 HA -0.05 0.02 0.44 -0.75 4.32 3.97 1hb8C1 LYS 13 HB2 -0.00 0.24 0.08 -0.04 1.87 2.14 1hb8C1 LYS 13 HB3 -0.10 -0.08 0.09 -0.04 1.79 1.66 1hb8C1 LYS 13 HG2 -0.06 -0.09 0.04 -0.04 1.46 1.31 1hb8C1 LYS 13 HG3 -0.03 0.08 0.04 -0.04 1.46 1.51 1hb8C1 LYS 13 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.60 1hb8C1 LYS 13 HD3 -0.00 0.04 0.18 -0.04 1.68 1.86 1hb8C1 LYS 13 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 1hb8C1 LYS 13 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.87 1hb8C1 HIS 14 H 0.12 0.55 -0.38 -0.55 8.41 8.15 1hb8C1 HIS 14 HA -0.02 0.16 0.78 -0.75 4.63 4.80 1hb8C1 HIS 14 HB2 -0.01 0.15 0.13 -0.04 3.26 3.50 1hb8C1 HIS 14 HB3 -0.01 -0.02 0.13 -0.04 3.20 3.26 1hb8C1 HIS 14 HD2 -0.01 0.04 0.03 -0.04 6.97 6.98 1hb8C1 HIS 14 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 1hb8C1 LEU 15 H 0.02 0.24 -0.27 -0.55 8.37 7.81 1hb8C1 LEU 15 HA 0.05 0.15 0.40 -0.75 4.35 4.20 1hb8C1 LEU 15 HB2 -0.04 0.00 0.06 -0.04 1.64 1.62 1hb8C1 LEU 15 HB3 -0.03 -0.00 0.02 -0.04 1.64 1.58 1hb8C1 LEU 15 HG 0.01 0.13 0.09 -0.04 1.64 1.82 1hb8C1 LEU 15 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.86 1hb8C1 LEU 15 HD23 0.08 -0.01 -0.19 -0.04 0.89 0.73 1hb8C1 LYS 16 H 0.06 0.56 0.20 -0.55 8.42 8.68 1hb8C1 LYS 16 HA 0.01 0.07 0.41 -0.75 4.32 4.06 1hb8C1 LYS 16 HB2 0.06 0.28 0.13 -0.04 1.87 2.30 1hb8C1 LYS 16 HB3 0.03 -0.12 0.06 -0.04 1.79 1.71 1hb8C1 LYS 16 HG2 0.03 -0.04 0.01 -0.04 1.46 1.43 1hb8C1 LYS 16 HG3 0.05 0.10 -0.17 -0.04 1.46 1.39 1hb8C1 LYS 16 HD2 0.04 0.17 0.00 -0.04 1.69 1.86 1hb8C1 LYS 16 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 1hb8C1 LYS 16 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1hb8C1 LYS 16 HE3 0.03 -0.36 -0.07 -0.04 2.99 2.55 1hb8C1 THR 17 H -0.05 0.16 -0.17 -0.55 8.28 7.67 1hb8C1 THR 17 HA -0.07 0.15 0.73 -0.75 4.39 4.45 1hb8C1 THR 17 HB -0.07 -0.04 0.04 -0.04 4.32 4.20 1hb8C1 THR 17 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 1hb8C1 LYS 18 H -0.11 0.08 0.10 -0.55 8.42 7.93 1hb8C1 LYS 18 HA -0.16 0.12 0.44 -0.75 4.32 3.96 1hb8C1 LYS 18 HB2 -0.08 -0.01 0.11 -0.04 1.87 1.86 1hb8C1 LYS 18 HB3 -0.09 -0.06 0.14 -0.04 1.79 1.75 1hb8C1 LYS 18 HG2 -0.07 0.21 -0.13 -0.04 1.46 1.43 1hb8C1 LYS 18 HG3 -0.07 -0.01 0.02 -0.04 1.46 1.36 1hb8C1 LYS 18 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 1hb8C1 LYS 18 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.56 1hb8C1 LYS 18 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.88 1hb8C1 LYS 18 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1hb8C1 PRO 19 HA -0.56 0.09 0.47 -0.51 4.44 3.93 1hb8C1 PRO 19 HB2 -0.00 -0.10 0.08 -0.04 2.28 2.22 1hb8C1 PRO 19 HB3 -0.24 0.08 0.10 -0.04 2.02 1.92 1hb8C1 PRO 19 HG2 -0.06 -0.04 -0.03 -0.04 2.03 1.85 1hb8C1 PRO 19 HG3 -0.07 0.07 0.02 -0.04 2.03 2.00 1hb8C1 PRO 19 HD2 -0.13 0.03 0.20 -0.04 3.68 3.74 1hb8C1 PRO 19 HD3 -0.25 0.34 0.24 -0.04 3.65 3.94 1hb8C1 ALA 20 H 0.10 0.09 0.15 -0.55 8.40 8.20 1hb8C1 ALA 20 HA 0.02 0.17 0.50 -0.75 4.34 4.28 1hb8C1 ALA 20 HB3 0.07 -0.00 0.13 -0.04 1.41 1.56 1hb8C1 ASP 21 H 0.03 0.20 0.18 -0.55 8.40 8.26 1hb8C1 ASP 21 HA 0.04 0.14 0.36 -0.75 4.63 4.41 1hb8C1 ASP 21 HB2 0.03 0.07 0.16 -0.04 2.71 2.92 1hb8C1 ASP 21 HB3 0.04 -0.02 0.10 -0.04 2.70 2.79 1hb8C1 GLU 22 H 0.06 0.10 -0.13 -0.55 8.60 8.09 1hb8C1 GLU 22 HA 0.11 0.10 0.41 -0.75 4.29 4.15 1hb8C1 GLU 22 HB2 0.09 0.07 -0.07 -0.04 2.09 2.15 1hb8C1 GLU 22 HB3 0.08 0.06 0.06 -0.04 1.99 2.16 1hb8C1 GLU 22 HG2 0.06 -0.10 -0.00 -0.04 2.34 2.25 1hb8C1 GLU 22 HG3 0.05 0.09 -0.00 -0.04 2.34 2.44 1hb8C1 GLU 23 H 0.07 0.14 -0.38 -0.55 8.60 7.88 1hb8C1 GLU 23 HA 0.07 0.10 0.50 -0.75 4.29 4.20 1hb8C1 GLU 23 HB2 0.07 0.10 0.10 -0.04 2.09 2.32 1hb8C1 GLU 23 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 1hb8C1 GLU 23 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 1hb8C1 GLU 23 HG3 0.05 -0.12 0.00 -0.04 2.34 2.24 1hb8C1 MET 24 H 0.07 0.52 -0.13 -0.55 8.47 8.38 1hb8C1 MET 24 HA 0.08 0.06 0.39 -0.75 4.52 4.30 1hb8C1 MET 24 HB2 0.02 0.08 0.00 -0.04 2.15 2.21 1hb8C1 MET 24 HB3 0.06 0.09 0.14 -0.04 2.03 2.28 1hb8C1 MET 24 HG2 0.05 -0.00 0.01 -0.04 2.63 2.64 1hb8C1 MET 24 HG3 0.02 0.01 -0.03 -0.04 2.56 2.52 1hb8C1 MET 24 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1hb8C1 LEU 25 H 0.13 0.52 -0.15 -0.55 8.37 8.33 1hb8C1 LEU 25 HA 0.21 0.00 0.41 -0.75 4.35 4.21 1hb8C1 LEU 25 HB2 0.15 0.05 0.10 -0.04 1.64 1.90 1hb8C1 LEU 25 HB3 0.17 -0.01 0.01 -0.04 1.64 1.77 1hb8C1 LEU 25 HG 0.09 0.13 0.03 -0.04 1.64 1.85 1hb8C1 LEU 25 HD13 0.10 -0.01 -0.08 -0.04 0.93 0.89 1hb8C1 LEU 25 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1hb8C1 PHE 26 H 0.30 0.39 -0.34 -0.55 8.34 8.13 1hb8C1 PHE 26 HA 0.24 0.02 0.42 -0.75 4.62 4.54 1hb8C1 PHE 26 HB2 0.07 0.08 0.16 -0.04 3.15 3.42 1hb8C1 PHE 26 HB3 0.03 0.10 0.16 -0.04 3.06 3.32 1hb8C1 PHE 26 HD2 -0.03 0.01 -0.22 -0.04 7.28 7.00 1hb8C1 PHE 26 HE2 -0.23 0.03 -0.15 -0.04 7.38 6.98 1hb8C1 PHE 26 HZ -0.25 -0.02 -0.04 -0.04 7.32 6.96 1hb8C1 ILE 27 H 0.29 0.54 -0.15 -0.55 8.25 8.38 1hb8C1 ILE 27 HA 0.29 0.01 0.37 -0.75 4.18 4.09 1hb8C1 ILE 27 HB 0.15 0.12 0.17 -0.04 1.89 2.28 1hb8C1 ILE 27 HG12 0.08 0.18 0.06 -0.04 1.49 1.76 1hb8C1 ILE 27 HG13 -0.01 -0.01 -0.02 -0.04 1.21 1.13 1hb8C1 ILE 27 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 1hb8C1 ILE 27 HD13 -0.20 -0.02 -0.07 -0.04 0.88 0.55 1hb8C1 TYR 28 H 0.30 0.61 -0.09 -0.55 8.29 8.56 1hb8C1 TYR 28 HA 0.12 0.03 0.37 -0.75 4.56 4.33 1hb8C1 TYR 28 HB2 0.07 0.02 0.08 -0.04 3.06 3.19 1hb8C1 TYR 28 HB3 0.09 0.02 0.17 -0.04 2.98 3.22 1hb8C1 TYR 28 HD2 0.05 0.04 -0.04 -0.04 7.15 7.16 1hb8C1 TYR 28 HE2 0.11 0.05 -0.12 -0.04 6.85 6.85 1hb8C1 SER 29 H 0.22 0.66 -0.03 -0.55 8.46 8.76 1hb8C1 SER 29 HA -0.28 -0.03 0.39 -0.75 4.49 3.81 1hb8C1 SER 29 HB2 -0.05 0.06 -0.19 -0.04 3.95 3.72 1hb8C1 SER 29 HB3 0.15 -0.10 -0.17 -0.04 3.93 3.77 1hb8C1 HIS 30 H 0.17 0.58 -0.20 -0.55 8.41 8.42 1hb8C1 HIS 30 HA -0.13 0.00 0.46 -0.75 4.63 4.20 1hb8C1 HIS 30 HB2 0.21 0.17 0.11 -0.04 3.26 3.70 1hb8C1 HIS 30 HB3 0.16 0.01 0.04 -0.04 3.20 3.36 1hb8C1 HIS 30 HD2 -0.05 -0.02 0.06 -0.04 6.97 6.90 1hb8C1 HIS 30 HE1 -1.06 -0.03 -0.02 -0.04 7.75 6.60 1hb8C1 TYR 31 H 0.16 0.51 -0.25 -0.55 8.29 8.16 1hb8C1 TYR 31 HA -0.18 0.01 0.40 -0.75 4.56 4.03 1hb8C1 TYR 31 HB2 0.07 0.07 0.12 -0.04 3.06 3.28 1hb8C1 TYR 31 HB3 -0.21 0.11 0.20 -0.04 2.98 3.04 1hb8C1 TYR 31 HD2 -0.40 0.01 -0.08 -0.04 7.15 6.63 1hb8C1 TYR 31 HE2 -0.16 -0.02 -0.06 -0.04 6.85 6.58 1hb8C1 LYS 32 H -0.61 0.57 -0.07 -0.55 8.42 7.76 1hb8C1 LYS 32 HA -0.76 -0.00 0.46 -0.75 4.32 3.26 1hb8C1 LYS 32 HB2 -2.05 0.13 0.14 -0.04 1.87 0.05 1hb8C1 LYS 32 HB3 -2.75 -0.06 0.03 -0.04 1.79 -1.03 1hb8C1 LYS 32 HG2 -1.31 0.25 0.08 -0.04 1.46 0.44 1hb8C1 LYS 32 HG3 -1.49 -0.06 -0.02 -0.04 1.46 -0.14 1hb8C1 LYS 32 HD2 -0.40 -0.02 -0.05 -0.04 1.69 1.17 1hb8C1 LYS 32 HD3 -0.27 -0.00 -0.03 -0.04 1.68 1.33 1hb8C1 LYS 32 HE2 -0.43 -0.02 -0.03 -0.04 2.99 2.48 1hb8C1 LYS 32 HE3 -0.85 -0.02 0.01 -0.04 2.99 2.09 1hb8C1 GLN 33 H -0.55 0.56 -0.11 -0.55 8.47 7.82 1hb8C1 GLN 33 HA 0.00 0.21 0.41 -0.75 4.36 4.23 1hb8C1 GLN 33 HB2 -0.16 0.11 0.10 -0.04 2.15 2.16 1hb8C1 GLN 33 HB3 -0.23 0.02 0.07 -0.04 2.02 1.83 1hb8C1 GLN 33 HG2 -0.13 -0.03 -0.07 -0.04 2.40 2.13 1hb8C1 GLN 33 HG3 -0.09 -0.03 -0.19 -0.04 2.39 2.03 1hb8C1 GLN 33 HE21 -0.00 -0.24 -0.17 -0.04 6.97 6.52 1hb8C1 GLN 33 HE22 -0.03 0.40 -0.03 -0.04 7.69 7.99 1hb8C1 ALA 34 H -0.37 0.45 -0.41 -0.55 8.40 7.52 1hb8C1 ALA 34 HA -0.33 -0.01 0.58 -0.75 4.34 3.83 1hb8C1 ALA 34 HB3 -0.73 -0.01 0.00 -0.04 1.41 0.64 1hb8C1 THR 35 H -0.48 0.25 -0.20 -0.55 8.28 7.30 1hb8C1 THR 35 HA -0.27 0.14 0.89 -0.75 4.39 4.39 1hb8C1 THR 35 HB -0.24 -0.05 -0.01 -0.04 4.32 3.98 1hb8C1 THR 35 HG23 -0.50 -0.00 -0.04 -0.04 1.22 0.64 1hb8C1 VAL 36 H -0.27 0.56 0.19 -0.55 8.24 8.18 1hb8C1 VAL 36 HA -0.03 0.10 0.73 -0.75 4.13 4.17 1hb8C1 VAL 36 HB 0.17 0.14 0.06 -0.04 2.12 2.45 1hb8C1 VAL 36 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.97 1hb8C1 VAL 36 HG23 -0.05 -0.04 -0.01 -0.04 0.95 0.81 1hb8C1 GLY 37 H -0.02 0.31 0.12 -0.55 8.43 8.30 1hb8C1 GLY 37 HA2 -0.02 0.20 0.32 -0.51 4.01 4.01 1hb8C1 GLY 37 HA3 0.01 0.09 0.86 -0.51 4.01 4.46 1hb8C1 ASP 38 H 0.00 0.07 0.10 -0.55 8.40 8.03 1hb8C1 ASP 38 HA -0.03 0.00 0.38 -0.75 4.63 4.22 1hb8C1 ASP 38 HB2 -0.06 0.02 0.08 -0.04 2.71 2.70 1hb8C1 ASP 38 HB3 -0.13 0.08 0.01 -0.04 2.70 2.62 1hb8C1 ILE 39 H -0.57 0.08 0.11 -0.55 8.25 7.32 1hb8C1 ILE 39 HA -1.74 0.01 0.29 -0.75 4.18 1.98 1hb8C1 ILE 39 HB -1.99 0.04 -0.03 -0.04 1.89 -0.13 1hb8C1 ILE 39 HG12 -1.00 -0.03 -0.12 -0.04 1.49 0.29 1hb8C1 ILE 39 HG13 -2.56 -0.04 0.02 -0.04 1.21 -1.41 1hb8C1 ILE 39 HG23 -0.73 -0.00 0.05 -0.04 0.93 0.21 1hb8C1 ILE 39 HD13 -2.33 -0.02 -0.00 -0.04 0.88 -1.51 1hb8C1 ASN 40 H -0.50 0.07 0.10 -0.55 8.53 7.66 1hb8C1 ASN 40 HA -0.11 0.21 0.87 -0.75 4.76 4.96 1hb8C1 ASN 40 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.94 1hb8C1 ASN 40 HB3 -0.04 0.15 -0.13 -0.04 2.79 2.73 1hb8C1 ASN 40 HD21 0.11 -0.02 -0.04 -0.04 7.03 7.04 1hb8C1 ASN 40 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.74 1hb8C1 THR 41 H -0.12 0.10 -0.03 -0.55 8.28 7.68 1hb8C1 THR 41 HA 0.11 0.24 0.98 -0.75 4.39 4.97 1hb8C1 THR 41 HB 0.24 0.02 0.08 -0.04 4.32 4.62 1hb8C1 THR 41 HG23 0.23 -0.01 -0.14 -0.04 1.22 1.26 1hb8C1 GLU 42 H 0.10 0.12 0.11 -0.55 8.60 8.38 1hb8C1 GLU 42 HA -0.03 0.09 0.57 -0.75 4.29 4.17 1hb8C1 GLU 42 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 1hb8C1 GLU 42 HB3 -0.10 0.08 -0.03 -0.04 1.99 1.90 1hb8C1 GLU 42 HG2 0.02 -0.01 -0.05 -0.04 2.34 2.25 1hb8C1 GLU 42 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 1hb8C1 ARG 43 H -0.64 0.10 0.12 -0.55 8.46 7.49 1hb8C1 ARG 43 HA -1.89 0.06 0.39 -0.75 4.34 2.14 1hb8C1 ARG 43 HB2 -2.22 -0.01 0.11 -0.04 1.90 -0.26 1hb8C1 ARG 43 HB3 -0.75 -0.03 0.10 -0.04 1.80 1.08 1hb8C1 ARG 43 HG2 -0.46 0.21 -0.07 -0.04 1.67 1.31 1hb8C1 ARG 43 HG3 -0.85 -0.05 0.06 -0.04 1.67 0.78 1hb8C1 ARG 43 HD2 -0.69 -0.01 -0.00 -0.04 3.22 2.48 1hb8C1 ARG 43 HD3 -0.36 -0.02 -0.01 -0.04 3.22 2.79 1hb8C1 PRO 44 HA -0.13 0.03 0.41 -0.51 4.44 4.24 1hb8C1 PRO 44 HB2 -0.09 0.03 0.01 -0.04 2.28 2.20 1hb8C1 PRO 44 HB3 -0.04 0.02 0.10 -0.04 2.02 2.06 1hb8C1 PRO 44 HG2 -0.05 -0.01 -0.24 -0.04 2.03 1.70 1hb8C1 PRO 44 HG3 0.05 -0.00 -0.22 -0.04 2.03 1.82 1hb8C1 PRO 44 HD2 -0.35 0.03 0.18 -0.04 3.68 3.51 1hb8C1 PRO 44 HD3 -0.06 0.20 0.16 -0.04 3.65 3.91 1hb8C1 GLY 45 H -0.11 0.05 0.11 -0.55 8.43 7.94 1hb8C1 GLY 45 HA2 -0.13 0.30 0.89 -0.51 4.01 4.56 1hb8C1 GLY 45 HA3 -0.11 -0.00 0.34 -0.51 4.01 3.73 1hb8C1 MET 46 H -0.09 0.15 0.12 -0.55 8.47 8.10 1hb8C1 MET 46 HA -0.09 0.08 0.35 -0.75 4.52 4.10 1hb8C1 MET 46 HB2 -0.12 0.09 -0.13 -0.04 2.15 1.95 1hb8C1 MET 46 HB3 -0.10 -0.09 0.23 -0.04 2.03 2.02 1hb8C1 MET 46 HG2 -0.06 0.05 0.01 -0.04 2.63 2.58 1hb8C1 MET 46 HG3 -0.06 0.05 0.06 -0.04 2.56 2.58 1hb8C1 MET 46 HE3 -0.06 0.02 -0.07 -0.04 2.10 1.95 1hb8C1 LEU 47 H -0.18 0.13 0.16 -0.55 8.37 7.93 1hb8C1 LEU 47 HA -0.92 0.23 0.72 -0.75 4.35 3.62 1hb8C1 LEU 47 HB2 -0.13 0.01 0.14 -0.04 1.64 1.62 1hb8C1 LEU 47 HB3 -0.10 0.00 0.23 -0.04 1.64 1.73 1hb8C1 LEU 47 HG -0.05 -0.03 0.04 -0.04 1.64 1.55 1hb8C1 LEU 47 HD13 0.04 0.01 0.03 -0.04 0.93 0.97 1hb8C1 LEU 47 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 1hb8C1 ASP 48 H -0.38 0.56 -0.38 -0.55 8.40 7.66 1hb8C1 ASP 48 HA -0.18 0.10 0.70 -0.75 4.63 4.50 1hb8C1 ASP 48 HB2 -0.13 0.04 0.09 -0.04 2.71 2.67 1hb8C1 ASP 48 HB3 -0.15 0.15 0.15 -0.04 2.70 2.80 1hb8C1 PHE 49 H -0.29 0.49 -0.07 -0.55 8.34 7.92 1hb8C1 PHE 49 HA 0.01 0.11 0.40 -0.75 4.62 4.39 1hb8C1 PHE 49 HB2 0.01 0.03 0.07 -0.04 3.15 3.21 1hb8C1 PHE 49 HB3 0.01 0.02 0.04 -0.04 3.06 3.09 1hb8C1 PHE 49 HD2 0.00 0.00 -0.02 -0.04 7.28 7.23 1hb8C1 PHE 49 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.33 1hb8C1 PHE 49 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 1hb8C1 LYS 50 H 0.05 0.12 -0.12 -0.55 8.42 7.91 1hb8C1 LYS 50 HA 0.06 0.12 0.44 -0.75 4.32 4.19 1hb8C1 LYS 50 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 1hb8C1 LYS 50 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 1hb8C1 LYS 50 HG2 -0.02 0.01 -0.23 -0.04 1.46 1.18 1hb8C1 LYS 50 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1hb8C1 LYS 50 HD2 -0.01 0.05 -0.03 -0.04 1.69 1.65 1hb8C1 LYS 50 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 1hb8C1 LYS 50 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 1hb8C1 LYS 50 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1hb8C1 GLY 51 H -0.00 0.06 -0.22 -0.55 8.43 7.73 1hb8C1 GLY 51 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 1hb8C1 GLY 51 HA3 0.02 0.08 0.28 -0.51 4.01 3.87 1hb8C1 LYS 52 H 0.04 0.43 -0.19 -0.55 8.42 8.15 1hb8C1 LYS 52 HA 0.12 0.06 0.47 -0.75 4.32 4.21 1hb8C1 LYS 52 HB2 0.16 -0.02 0.10 -0.04 1.87 2.07 1hb8C1 LYS 52 HB3 0.14 -0.02 -0.05 -0.04 1.79 1.82 1hb8C1 LYS 52 HG2 -0.05 0.06 -0.04 -0.04 1.46 1.39 1hb8C1 LYS 52 HG3 -0.06 0.05 -0.13 -0.04 1.46 1.28 1hb8C1 LYS 52 HD2 0.06 -0.07 -0.24 -0.04 1.69 1.39 1hb8C1 LYS 52 HD3 0.12 -0.04 -0.09 -0.04 1.68 1.63 1hb8C1 LYS 52 HE2 -0.08 0.11 -0.05 -0.04 2.99 2.93 1hb8C1 LYS 52 HE3 -0.16 -0.04 -0.43 -0.04 2.99 2.32 1hb8C1 ALA 53 H 0.12 0.51 -0.23 -0.55 8.40 8.25 1hb8C1 ALA 53 HA 0.14 0.03 0.41 -0.75 4.34 4.16 1hb8C1 ALA 53 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1hb8C1 LYS 54 H 0.06 0.39 -0.21 -0.55 8.42 8.11 1hb8C1 LYS 54 HA 0.09 0.03 0.47 -0.75 4.32 4.15 1hb8C1 LYS 54 HB2 -0.13 0.09 0.16 -0.04 1.87 1.94 1hb8C1 LYS 54 HB3 -0.75 -0.01 -0.04 -0.04 1.79 0.95 1hb8C1 LYS 54 HG2 -0.40 -0.04 0.01 -0.04 1.46 0.99 1hb8C1 LYS 54 HG3 -0.17 0.07 0.04 -0.04 1.46 1.36 1hb8C1 LYS 54 HD2 -0.33 -0.02 -0.04 -0.04 1.69 1.26 1hb8C1 LYS 54 HD3 -1.33 0.00 -0.03 -0.04 1.68 0.28 1hb8C1 LYS 54 HE2 -0.18 0.02 -0.04 -0.04 2.99 2.74 1hb8C1 LYS 54 HE3 -0.21 -0.00 -0.05 -0.04 2.99 2.69 1hb8C1 TRP 55 H 0.36 0.58 -0.08 -0.55 7.97 8.28 1hb8C1 TRP 55 HA 0.35 0.01 0.42 -0.75 4.62 4.64 1hb8C1 TRP 55 HB2 0.11 0.10 0.16 -0.04 3.23 3.56 1hb8C1 TRP 55 HB3 0.07 0.06 0.16 -0.04 3.23 3.48 1hb8C1 TRP 55 HD1 0.11 0.01 -0.10 -0.04 7.22 7.20 1hb8C1 TRP 55 HE1 -0.11 0.08 -0.52 -0.04 10.20 9.61 1hb8C1 TRP 55 HE3 0.02 0.06 -0.34 -0.04 7.59 7.29 1hb8C1 TRP 55 HZ2 -0.13 0.17 -0.00 -0.04 7.44 7.43 1hb8C1 TRP 55 HZ3 -0.03 0.01 -0.04 -0.04 7.13 7.04 1hb8C1 TRP 55 HH2 -0.08 0.02 -0.01 -0.04 7.19 7.08 1hb8C1 ASP 56 H 0.39 0.64 -0.13 -0.55 8.40 8.75 1hb8C1 ASP 56 HA 0.30 0.01 0.41 -0.75 4.63 4.59 1hb8C1 ASP 56 HB2 0.20 0.11 0.14 -0.04 2.71 3.12 1hb8C1 ASP 56 HB3 0.17 -0.05 0.01 -0.04 2.70 2.79 1hb8C1 ALA 57 H 0.20 0.44 -0.24 -0.55 8.40 8.25 1hb8C1 ALA 57 HA 0.10 0.02 0.40 -0.75 4.34 4.10 1hb8C1 ALA 57 HB3 0.19 0.03 0.11 -0.04 1.41 1.69 1hb8C1 TRP 58 H 0.29 0.48 -0.13 -0.55 7.97 8.06 1hb8C1 TRP 58 HA -0.17 0.04 0.53 -0.75 4.62 4.26 1hb8C1 TRP 58 HB2 -0.04 -0.00 0.13 -0.04 3.23 3.28 1hb8C1 TRP 58 HB3 -0.24 0.10 0.20 -0.04 3.23 3.25 1hb8C1 TRP 58 HD1 -0.24 -0.03 0.08 -0.04 7.22 6.98 1hb8C1 TRP 58 HE1 -0.20 0.42 -0.11 -0.04 10.20 10.27 1hb8C1 TRP 58 HE3 -0.01 0.03 -0.03 -0.04 7.59 7.53 1hb8C1 TRP 58 HZ2 -0.12 0.19 -0.28 -0.04 7.44 7.19 1hb8C1 TRP 58 HZ3 0.07 -0.00 -0.04 -0.04 7.13 7.12 1hb8C1 TRP 58 HH2 -0.03 0.02 -0.06 -0.04 7.19 7.08 1hb8C1 ASN 59 H -0.33 0.64 -0.05 -0.55 8.53 8.25 1hb8C1 ASN 59 HA -0.63 -0.06 0.41 -0.75 4.76 3.73 1hb8C1 ASN 59 HB2 -1.26 0.03 0.13 -0.04 2.88 1.73 1hb8C1 ASN 59 HB3 -0.23 0.14 0.18 -0.04 2.79 2.83 1hb8C1 ASN 59 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 1hb8C1 ASN 59 HD22 0.03 0.04 -0.06 -0.04 7.74 7.70 1hb8C1 GLU 60 H -0.06 0.45 -0.33 -0.55 8.60 8.11 1hb8C1 GLU 60 HA -0.04 0.01 0.40 -0.75 4.29 3.90 1hb8C1 GLU 60 HB2 0.00 0.18 0.11 -0.04 2.09 2.35 1hb8C1 GLU 60 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.94 1hb8C1 GLU 60 HG2 0.03 0.22 0.06 -0.04 2.34 2.61 1hb8C1 GLU 60 HG3 0.04 -0.08 0.01 -0.04 2.34 2.27 1hb8C1 LEU 61 H -0.06 0.49 -0.45 -0.55 8.37 7.80 1hb8C1 LEU 61 HA -0.08 0.12 0.65 -0.75 4.35 4.29 1hb8C1 LEU 61 HB2 -0.02 0.14 0.08 -0.04 1.64 1.80 1hb8C1 LEU 61 HB3 -0.16 -0.13 0.11 -0.04 1.64 1.41 1hb8C1 LEU 61 HG -0.15 0.22 0.02 -0.04 1.64 1.68 1hb8C1 LEU 61 HD13 -0.70 -0.01 -0.18 -0.04 0.93 -0.00 1hb8C1 LEU 61 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1hb8C1 LYS 62 H -0.12 0.47 -0.27 -0.55 8.42 7.94 1hb8C1 LYS 62 HA -0.10 -0.11 0.40 -0.75 4.32 3.76 1hb8C1 LYS 62 HB2 -0.19 0.11 0.23 -0.04 1.87 1.98 1hb8C1 LYS 62 HB3 -0.10 0.02 0.11 -0.04 1.79 1.79 1hb8C1 LYS 62 HG2 -0.08 -0.00 -0.09 -0.04 1.46 1.24 1hb8C1 LYS 62 HG3 -0.13 -0.10 0.11 -0.04 1.46 1.30 1hb8C1 LYS 62 HD2 -0.08 -0.00 0.01 -0.04 1.69 1.57 1hb8C1 LYS 62 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.54 1hb8C1 LYS 62 HE2 -0.23 -0.01 0.07 -0.04 2.99 2.78 1hb8C1 LYS 62 HE3 -0.20 0.09 0.10 -0.04 2.99 2.94 1hb8C1 GLY 63 H -0.06 0.08 0.20 -0.55 8.43 8.11 1hb8C1 GLY 63 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 1hb8C1 GLY 63 HA3 -0.04 0.19 0.76 -0.51 4.01 4.41 1hb8C1 THR 64 H -0.05 0.58 -0.06 -0.55 8.28 8.21 1hb8C1 THR 64 HA -0.03 -0.01 0.54 -0.75 4.39 4.14 1hb8C1 THR 64 HB -0.08 0.02 0.09 -0.04 4.32 4.31 1hb8C1 THR 64 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 1hb8C1 SER 65 H -0.03 0.08 0.20 -0.55 8.46 8.17 1hb8C1 SER 65 HA -0.04 0.17 0.49 -0.75 4.49 4.36 1hb8C1 SER 65 HB2 -0.03 -0.03 0.16 -0.04 3.95 4.00 1hb8C1 SER 65 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 1hb8C1 LYS 66 H -0.07 0.19 0.19 -0.55 8.42 8.18 1hb8C1 LYS 66 HA -0.14 0.22 0.39 -0.75 4.32 4.03 1hb8C1 LYS 66 HB2 -0.10 -0.09 0.14 -0.04 1.87 1.78 1hb8C1 LYS 66 HB3 -0.18 0.12 0.09 -0.04 1.79 1.78 1hb8C1 LYS 66 HG2 -0.13 0.27 0.05 -0.04 1.46 1.61 1hb8C1 LYS 66 HG3 -0.08 -0.10 0.11 -0.04 1.46 1.34 1hb8C1 LYS 66 HD2 -0.08 -0.10 0.01 -0.04 1.69 1.48 1hb8C1 LYS 66 HD3 -0.13 0.13 -0.05 -0.04 1.68 1.58 1hb8C1 LYS 66 HE2 -0.08 0.07 -0.44 -0.04 2.99 2.50 1hb8C1 LYS 66 HE3 -0.05 -0.10 -0.03 -0.04 2.99 2.76 1hb8C1 GLU 67 H -0.06 0.07 -0.14 -0.55 8.60 7.92 1hb8C1 GLU 67 HA -0.07 0.13 0.41 -0.75 4.29 4.00 1hb8C1 GLU 67 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 1hb8C1 GLU 67 HB3 -0.02 0.05 -0.07 -0.04 1.99 1.90 1hb8C1 GLU 67 HG2 -0.04 -0.01 0.04 -0.04 2.34 2.29 1hb8C1 GLU 67 HG3 -0.02 0.03 0.03 -0.04 2.34 2.33 1hb8C1 ASP 68 H -0.03 0.06 -0.24 -0.55 8.40 7.65 1hb8C1 ASP 68 HA 0.02 0.06 0.47 -0.75 4.63 4.43 1hb8C1 ASP 68 HB2 -0.00 0.05 0.11 -0.04 2.71 2.83 1hb8C1 ASP 68 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 1hb8C1 ALA 69 H -0.04 0.61 -0.22 -0.55 8.40 8.21 1hb8C1 ALA 69 HA 0.14 0.00 0.37 -0.75 4.34 4.10 1hb8C1 ALA 69 HB3 -0.11 0.06 -0.06 -0.04 1.41 1.26 1hb8C1 MET 70 H -0.11 0.62 -0.16 -0.55 8.47 8.26 1hb8C1 MET 70 HA -0.05 0.04 0.42 -0.75 4.52 4.17 1hb8C1 MET 70 HB2 -0.10 0.08 0.17 -0.04 2.15 2.26 1hb8C1 MET 70 HB3 -0.04 -0.05 0.01 -0.04 2.03 1.91 1hb8C1 MET 70 HG2 -1.25 -0.04 0.03 -0.04 2.63 1.34 1hb8C1 MET 70 HG3 -0.42 0.32 0.11 -0.04 2.56 2.53 1hb8C1 MET 70 HE3 -0.14 -0.03 -0.18 -0.04 2.10 1.72 1hb8C1 LYS 71 H 0.05 0.51 -0.13 -0.55 8.42 8.29 1hb8C1 LYS 71 HA 0.10 -0.01 0.39 -0.75 4.32 4.06 1hb8C1 LYS 71 HB2 0.06 0.08 0.15 -0.04 1.87 2.12 1hb8C1 LYS 71 HB3 0.06 -0.05 0.03 -0.04 1.79 1.79 1hb8C1 LYS 71 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 1hb8C1 LYS 71 HG3 0.03 0.35 0.16 -0.04 1.46 1.96 1hb8C1 LYS 71 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.60 1hb8C1 LYS 71 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.58 1hb8C1 LYS 71 HE2 0.04 0.01 -0.01 -0.04 2.99 2.98 1hb8C1 LYS 71 HE3 0.03 -0.02 0.00 -0.04 2.99 2.97 1hb8C1 ALA 72 H 0.14 0.59 -0.17 -0.55 8.40 8.41 1hb8C1 ALA 72 HA 0.13 -0.00 0.45 -0.75 4.34 4.16 1hb8C1 ALA 72 HB3 0.18 0.03 0.08 -0.04 1.41 1.66 1hb8C1 TYR 73 H 0.32 0.58 -0.18 -0.55 8.29 8.46 1hb8C1 TYR 73 HA 0.21 0.01 0.40 -0.75 4.56 4.43 1hb8C1 TYR 73 HB2 0.29 0.09 0.03 -0.04 3.06 3.44 1hb8C1 TYR 73 HB3 0.36 0.11 0.17 -0.04 2.98 3.58 1hb8C1 TYR 73 HD2 0.21 0.00 -0.13 -0.04 7.15 7.19 1hb8C1 TYR 73 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.67 1hb8C1 ILE 74 H 0.33 0.70 -0.05 -0.55 8.25 8.68 1hb8C1 ILE 74 HA 0.13 -0.00 0.41 -0.75 4.18 3.96 1hb8C1 ILE 74 HB 0.14 0.10 0.14 -0.04 1.89 2.23 1hb8C1 ILE 74 HG12 0.22 0.01 -0.13 -0.04 1.49 1.54 1hb8C1 ILE 74 HG13 0.42 0.09 0.06 -0.04 1.21 1.75 1hb8C1 ILE 74 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.80 1hb8C1 ILE 74 HD13 0.19 -0.03 -0.18 -0.04 0.88 0.81 1hb8C1 ASP 75 H 0.08 0.60 -0.17 -0.55 8.40 8.36 1hb8C1 ASP 75 HA -0.01 -0.00 0.42 -0.75 4.63 4.29 1hb8C1 ASP 75 HB2 0.02 0.11 0.16 -0.04 2.71 2.97 1hb8C1 ASP 75 HB3 -0.02 -0.06 0.02 -0.04 2.70 2.59 1hb8C1 LYS 76 H -0.05 0.57 -0.24 -0.55 8.42 8.14 1hb8C1 LYS 76 HA -0.24 -0.01 0.47 -0.75 4.32 3.79 1hb8C1 LYS 76 HB2 -0.47 0.05 0.11 -0.04 1.87 1.52 1hb8C1 LYS 76 HB3 -0.15 0.15 0.15 -0.04 1.79 1.90 1hb8C1 LYS 76 HG2 -0.27 -0.01 -0.05 -0.04 1.46 1.09 1hb8C1 LYS 76 HG3 -0.19 -0.02 -0.17 -0.04 1.46 1.03 1hb8C1 LYS 76 HD2 -0.31 -0.06 0.02 -0.04 1.69 1.31 1hb8C1 LYS 76 HD3 -0.31 -0.05 0.11 -0.04 1.68 1.38 1hb8C1 LYS 76 HE2 -0.98 0.05 0.01 -0.04 2.99 2.02 1hb8C1 LYS 76 HE3 -2.05 0.00 -0.00 -0.04 2.99 0.90 1hb8C1 VAL 77 H -0.18 0.65 -0.06 -0.55 8.24 8.10 1hb8C1 VAL 77 HA -0.14 0.01 0.42 -0.75 4.13 3.67 1hb8C1 VAL 77 HB -0.10 0.09 0.17 -0.04 2.12 2.24 1hb8C1 VAL 77 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.78 1hb8C1 VAL 77 HG23 -0.45 0.05 -0.00 -0.04 0.95 0.51 1hb8C1 GLU 78 H -0.06 0.55 -0.22 -0.55 8.60 8.33 1hb8C1 GLU 78 HA -0.03 -0.00 0.40 -0.75 4.29 3.90 1hb8C1 GLU 78 HB2 -0.04 0.18 0.17 -0.04 2.09 2.36 1hb8C1 GLU 78 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 1hb8C1 GLU 78 HG2 -0.01 0.25 0.06 -0.04 2.34 2.60 1hb8C1 GLU 78 HG3 -0.00 -0.06 -0.00 -0.04 2.34 2.24 1hb8C1 GLU 79 H -0.08 0.45 -0.23 -0.55 8.60 8.19 1hb8C1 GLU 79 HA -0.08 -0.00 0.45 -0.75 4.29 3.91 1hb8C1 GLU 79 HB2 -0.11 0.09 0.18 -0.04 2.09 2.21 1hb8C1 GLU 79 HB3 -0.13 0.15 0.21 -0.04 1.99 2.17 1hb8C1 GLU 79 HG2 -0.11 -0.04 -0.07 -0.04 2.34 2.07 1hb8C1 GLU 79 HG3 -0.10 -0.03 0.06 -0.04 2.34 2.23 1hb8C1 LEU 80 H -0.07 0.63 -0.08 -0.55 8.37 8.31 1hb8C1 LEU 80 HA -0.02 -0.02 0.48 -0.75 4.35 4.04 1hb8C1 LEU 80 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1hb8C1 LEU 80 HB3 0.18 -0.03 0.05 -0.04 1.64 1.80 1hb8C1 LEU 80 HG -0.06 0.29 0.05 -0.04 1.64 1.87 1hb8C1 LEU 80 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1hb8C1 LEU 80 HD23 0.11 -0.04 -0.01 -0.04 0.89 0.91 1hb8C1 LYS 81 H -0.02 0.64 -0.15 -0.55 8.42 8.34 1hb8C1 LYS 81 HA 0.03 0.04 0.32 -0.75 4.32 3.95 1hb8C1 LYS 81 HB2 -0.02 0.12 0.16 -0.04 1.87 2.09 1hb8C1 LYS 81 HB3 -0.01 -0.08 -0.04 -0.04 1.79 1.62 1hb8C1 LYS 81 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.30 1hb8C1 LYS 81 HG3 -0.01 0.12 -0.02 -0.04 1.46 1.51 1hb8C1 LYS 81 HD2 -0.01 -0.05 -0.13 -0.04 1.69 1.46 1hb8C1 LYS 81 HD3 -0.02 -0.01 -0.17 -0.04 1.68 1.44 1hb8C1 LYS 81 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1hb8C1 LYS 81 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1hb8C1 LYS 82 H -0.05 0.45 -0.21 -0.55 8.42 8.07 1hb8C1 LYS 82 HA -0.04 0.03 0.46 -0.75 4.32 4.02 1hb8C1 LYS 82 HB2 -0.07 0.11 0.14 -0.04 1.87 2.02 1hb8C1 LYS 82 HB3 -0.06 -0.04 0.01 -0.04 1.79 1.66 1hb8C1 LYS 82 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 1hb8C1 LYS 82 HG3 -0.04 0.09 0.06 -0.04 1.46 1.54 1hb8C1 LYS 82 HD2 -0.04 0.02 -0.00 -0.04 1.69 1.62 1hb8C1 LYS 82 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 1hb8C1 LYS 82 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1hb8C1 LYS 82 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1hb8C1 LYS 83 H -0.13 0.37 -0.15 -0.55 8.42 7.96 1hb8C1 LYS 83 HA -0.21 0.03 0.47 -0.75 4.32 3.85 1hb8C1 LYS 83 HB2 -0.28 0.02 0.13 -0.04 1.87 1.70 1hb8C1 LYS 83 HB3 -0.50 0.00 0.19 -0.04 1.79 1.45 1hb8C1 LYS 83 HG2 -1.48 0.02 -0.21 -0.04 1.46 -0.24 1hb8C1 LYS 83 HG3 -0.43 -0.02 0.05 -0.04 1.46 1.01 1hb8C1 LYS 83 HD2 -0.25 -0.01 -0.00 -0.04 1.69 1.39 1hb8C1 LYS 83 HD3 -0.43 -0.04 -0.01 -0.04 1.68 1.16 1hb8C1 LYS 83 HE2 -0.30 0.01 -0.02 -0.04 2.99 2.63 1hb8C1 LYS 83 HE3 -0.19 0.01 -0.00 -0.04 2.99 2.77 1hb8C1 TYR 84 H -0.05 0.63 0.02 -0.55 8.29 8.34 1hb8C1 TYR 84 HA -0.01 0.16 0.94 -0.75 4.56 4.89 1hb8C1 TYR 84 HB2 -0.02 0.10 0.08 -0.04 3.06 3.19 1hb8C1 TYR 84 HB3 -0.01 -0.13 0.10 -0.04 2.98 2.90 1hb8C1 TYR 84 HD2 -0.02 0.05 -0.01 -0.04 7.15 7.13 1hb8C1 TYR 84 HE2 -0.02 -0.05 -0.03 -0.04 6.85 6.71 1hb8C1 GLY 85 H 0.04 0.32 -0.04 -0.55 8.43 8.20 1hb8C1 GLY 85 HA2 0.02 0.14 0.45 -0.51 4.01 4.10 1hb8C1 GLY 85 HA3 0.03 0.04 0.45 -0.51 4.01 4.03 1hb8C1 ILE 86 H 0.02 0.06 0.07 -0.55 8.25 7.85 1hb8C1 ILE 86 HA 0.06 0.44 0.72 -0.75 4.18 4.64 1hb8C1 ILE 86 HB 0.02 0.04 0.01 -0.04 1.89 1.92 1hb8C1 ILE 86 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.42 1hb8C1 ILE 86 HG13 -0.02 -0.00 0.05 -0.04 1.21 1.19 1hb8C1 ILE 86 HG23 0.04 -0.01 -0.36 -0.04 0.93 0.56 1hb8C1 ILE 86 HD13 -0.05 -0.01 -0.03 -0.04 0.88 0.76