============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 2 1.000 34.762 46.151 26.553 -99.200 -91.000 PHE 24 1.000 23.663 42.995 19.389 -99.200 -91.000 HIS 26 0.900 22.061 37.493 23.054 -99.200 -91.000 PHE 29 1.000 29.400 43.165 19.713 -99.200 -91.000 PHE 30 1.000 27.697 39.144 24.856 -99.200 -91.000 PHE 47 1.000 27.785 44.224 34.828 -99.200 -91.000 PHE 57 1.000 21.899 45.883 39.422 -99.200 -91.000 PHE 66 1.000 26.895 45.087 24.249 -99.200 -91.000 PHE 70 1.000 31.902 45.785 23.079 -99.200 -91.000 PHE 85 1.000 22.550 42.544 24.472 -99.200 -91.000 TRP 102 1.040 28.892 40.690 31.327 -99.200 -91.000 TRP6 102 1.020 28.562 41.866 29.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b8cA1 ALA 1 HA -0.11 -0.10 0.17 -0.75 4.34 3.55 1b8cA1 ALA 1 HB3 -0.25 0.01 0.06 -0.04 1.41 1.18 1b8cA1 PHE 2 H 0.16 0.31 0.13 -0.55 8.34 8.38 1b8cA1 PHE 2 HA -0.05 0.20 0.71 -0.75 4.62 4.73 1b8cA1 PHE 2 HB2 0.02 0.07 0.09 -0.04 3.15 3.29 1b8cA1 PHE 2 HB3 0.06 -0.19 0.15 -0.04 3.06 3.04 1b8cA1 PHE 2 HD2 -0.26 0.10 -0.10 -0.04 7.28 6.98 1b8cA1 PHE 2 HE2 -0.36 -0.04 -0.11 -0.04 7.38 6.83 1b8cA1 PHE 2 HZ -0.13 0.05 -0.06 -0.04 7.32 7.14 1b8cA1 ALA 3 H 0.03 0.19 -0.24 -0.55 8.40 7.83 1b8cA1 ALA 3 HA 0.07 -0.03 0.49 -0.75 4.34 4.11 1b8cA1 ALA 3 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1b8cA1 GLY 4 H 0.07 0.17 0.32 -0.55 8.43 8.44 1b8cA1 GLY 4 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 1b8cA1 GLY 4 HA3 0.02 0.17 0.70 -0.51 4.01 4.39 1b8cA1 VAL 5 H 0.11 0.61 0.02 -0.55 8.24 8.44 1b8cA1 VAL 5 HA 0.09 0.15 0.88 -0.75 4.13 4.49 1b8cA1 VAL 5 HB 0.24 0.04 0.09 -0.04 2.12 2.45 1b8cA1 VAL 5 HG13 0.26 -0.02 -0.12 -0.04 0.97 1.05 1b8cA1 VAL 5 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1b8cA1 LEU 6 H 0.18 0.32 0.26 -0.55 8.37 8.58 1b8cA1 LEU 6 HA 0.10 0.21 0.88 -0.75 4.35 4.79 1b8cA1 LEU 6 HB2 0.18 -0.04 0.05 -0.04 1.64 1.78 1b8cA1 LEU 6 HB3 0.08 0.10 0.12 -0.04 1.64 1.90 1b8cA1 LEU 6 HG 0.24 -0.08 -0.32 -0.04 1.64 1.44 1b8cA1 LEU 6 HD13 -0.01 0.00 -0.11 -0.04 0.93 0.77 1b8cA1 LEU 6 HD23 0.10 0.08 -0.05 -0.04 0.89 0.98 1b8cA1 ASN 7 H 0.05 0.22 0.17 -0.55 8.53 8.42 1b8cA1 ASN 7 HA 0.04 0.11 0.58 -0.75 4.76 4.74 1b8cA1 ASN 7 HB2 0.02 0.13 0.21 -0.04 2.88 3.20 1b8cA1 ASN 7 HB3 0.02 -0.26 0.08 -0.04 2.79 2.58 1b8cA1 ASN 7 HD21 0.02 0.07 0.04 -0.04 7.03 7.12 1b8cA1 ASN 7 HD22 0.02 -0.11 0.07 -0.04 7.74 7.68 1b8cA1 ASP 8 H 0.04 0.18 0.23 -0.55 8.40 8.31 1b8cA1 ASP 8 HA 0.06 0.15 0.51 -0.75 4.63 4.60 1b8cA1 ASP 8 HB2 0.04 0.02 0.20 -0.04 2.71 2.93 1b8cA1 ASP 8 HB3 0.03 0.02 0.02 -0.04 2.70 2.72 1b8cA1 ALA 9 H 0.02 0.07 -0.05 -0.55 8.40 7.89 1b8cA1 ALA 9 HA 0.01 0.11 0.49 -0.75 4.34 4.20 1b8cA1 ALA 9 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1b8cA1 ASP 10 H 0.00 0.01 -0.28 -0.55 8.40 7.58 1b8cA1 ASP 10 HA -0.04 0.09 0.40 -0.75 4.63 4.32 1b8cA1 ASP 10 HB2 -0.01 0.03 0.17 -0.04 2.71 2.87 1b8cA1 ASP 10 HB3 -0.06 0.19 0.01 -0.04 2.70 2.80 1b8cA1 ILE 11 H 0.01 0.55 -0.09 -0.55 8.25 8.18 1b8cA1 ILE 11 HA -0.10 0.02 0.42 -0.75 4.18 3.76 1b8cA1 ILE 11 HB 0.08 0.02 0.16 -0.04 1.89 2.10 1b8cA1 ILE 11 HG12 0.28 -0.03 0.02 -0.04 1.49 1.72 1b8cA1 ILE 11 HG13 0.08 0.03 0.01 -0.04 1.21 1.30 1b8cA1 ILE 11 HG23 0.16 0.01 -0.16 -0.04 0.93 0.90 1b8cA1 ILE 11 HD13 0.20 0.01 -0.13 -0.04 0.88 0.92 1b8cA1 ALA 12 H 0.02 0.59 -0.18 -0.55 8.40 8.28 1b8cA1 ALA 12 HA 0.04 0.02 0.42 -0.75 4.34 4.05 1b8cA1 ALA 12 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1b8cA1 ALA 13 H -0.03 0.49 -0.24 -0.55 8.40 8.08 1b8cA1 ALA 13 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1b8cA1 ALA 13 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 1b8cA1 ALA 14 H -0.12 0.64 -0.17 -0.55 8.40 8.20 1b8cA1 ALA 14 HA -0.14 0.01 0.40 -0.75 4.34 3.86 1b8cA1 ALA 14 HB3 -0.67 0.00 0.01 -0.04 1.41 0.71 1b8cA1 LEU 15 H 0.01 0.51 -0.19 -0.55 8.37 8.16 1b8cA1 LEU 15 HA 0.25 0.01 0.39 -0.75 4.35 4.25 1b8cA1 LEU 15 HB2 0.08 0.11 0.09 -0.04 1.64 1.87 1b8cA1 LEU 15 HB3 0.11 -0.06 -0.04 -0.04 1.64 1.61 1b8cA1 LEU 15 HG 0.15 0.09 0.04 -0.04 1.64 1.88 1b8cA1 LEU 15 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.86 1b8cA1 LEU 15 HD23 0.25 -0.02 -0.02 -0.04 0.89 1.07 1b8cA1 GLU 16 H 0.03 0.53 -0.21 -0.55 8.60 8.42 1b8cA1 GLU 16 HA 0.04 -0.02 0.37 -0.75 4.29 3.93 1b8cA1 GLU 16 HB2 0.02 0.12 0.16 -0.04 2.09 2.35 1b8cA1 GLU 16 HB3 0.01 0.11 0.14 -0.04 1.99 2.20 1b8cA1 GLU 16 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.27 1b8cA1 GLU 16 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.19 1b8cA1 ALA 17 H 0.03 0.38 -0.52 -0.55 8.40 7.75 1b8cA1 ALA 17 HA 0.01 0.00 0.30 -0.75 4.34 3.90 1b8cA1 ALA 17 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1b8cA1 CYS 18 H 0.10 0.37 -0.45 -0.55 8.50 7.96 1b8cA1 CYS 18 HA 0.06 0.20 0.80 -0.75 4.58 4.89 1b8cA1 CYS 18 HB2 0.21 -0.16 -0.01 -0.04 2.97 2.97 1b8cA1 CYS 18 HB3 0.15 -0.01 -0.11 -0.04 2.97 2.96 1b8cA1 LYS 19 H 0.05 0.36 -0.23 -0.55 8.42 8.05 1b8cA1 LYS 19 HA 0.05 0.03 0.34 -0.75 4.32 3.98 1b8cA1 LYS 19 HB2 0.03 0.24 0.16 -0.04 1.87 2.26 1b8cA1 LYS 19 HB3 0.03 -0.08 -0.03 -0.04 1.79 1.67 1b8cA1 LYS 19 HG2 0.05 0.11 -0.08 -0.04 1.46 1.50 1b8cA1 LYS 19 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1b8cA1 LYS 19 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.65 1b8cA1 LYS 19 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 1b8cA1 LYS 19 HE2 0.03 -0.01 0.18 -0.04 2.99 3.15 1b8cA1 LYS 19 HE3 0.04 0.04 0.06 -0.04 2.99 3.08 1b8cA1 ALA 20 H 0.03 0.10 -0.28 -0.55 8.40 7.71 1b8cA1 ALA 20 HA 0.02 0.07 0.73 -0.75 4.34 4.40 1b8cA1 ALA 20 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1b8cA1 ALA 21 H 0.02 0.13 0.16 -0.55 8.40 8.16 1b8cA1 ALA 21 HA 0.02 0.02 0.49 -0.75 4.34 4.11 1b8cA1 ALA 21 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1b8cA1 ASP 22 H 0.03 0.04 0.26 -0.55 8.40 8.18 1b8cA1 ASP 22 HA 0.04 -0.11 0.40 -0.75 4.63 4.20 1b8cA1 ASP 22 HB2 0.01 0.31 -0.08 -0.04 2.71 2.91 1b8cA1 ASP 22 HB3 0.01 0.04 0.20 -0.04 2.70 2.90 1b8cA1 SER 23 H 0.04 0.45 -0.29 -0.55 8.46 8.11 1b8cA1 SER 23 HA 0.00 0.16 0.77 -0.75 4.49 4.66 1b8cA1 SER 23 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 1b8cA1 SER 23 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 1b8cA1 PHE 24 H 0.14 -0.09 -0.18 -0.55 8.34 7.65 1b8cA1 PHE 24 HA -0.08 0.16 0.55 -0.75 4.62 4.50 1b8cA1 PHE 24 HB2 -0.08 0.13 0.04 -0.04 3.15 3.20 1b8cA1 PHE 24 HB3 -0.09 -0.13 0.08 -0.04 3.06 2.87 1b8cA1 PHE 24 HD2 -0.22 0.03 -0.14 -0.04 7.28 6.91 1b8cA1 PHE 24 HE2 -1.07 0.02 -0.12 -0.04 7.38 6.18 1b8cA1 PHE 24 HZ -1.19 0.03 -0.11 -0.04 7.32 6.00 1b8cA1 ASN 25 H -0.83 0.27 0.14 -0.55 8.53 7.57 1b8cA1 ASN 25 HA -0.65 0.12 0.64 -0.75 4.76 4.11 1b8cA1 ASN 25 HB2 -0.29 0.20 -0.09 -0.04 2.88 2.66 1b8cA1 ASN 25 HB3 -0.35 -0.00 0.13 -0.04 2.79 2.53 1b8cA1 ASN 25 HD21 -0.28 0.03 0.02 -0.04 7.03 6.76 1b8cA1 ASN 25 HD22 -0.25 0.11 0.03 -0.04 7.74 7.60 1b8cA1 HIS 26 H -1.03 0.24 0.10 -0.55 8.41 7.18 1b8cA1 HIS 26 HA -1.17 0.08 0.29 -0.75 4.63 3.08 1b8cA1 HIS 26 HB2 -0.97 0.08 -0.00 -0.04 3.26 2.34 1b8cA1 HIS 26 HB3 -1.49 0.01 0.05 -0.04 3.20 1.73 1b8cA1 HIS 26 HD2 -0.34 -0.02 0.00 -0.04 6.97 6.57 1b8cA1 HIS 26 HE1 -0.01 0.08 -0.02 -0.04 7.75 7.76 1b8cA1 LYS 27 H -0.73 0.07 -0.09 -0.55 8.42 7.12 1b8cA1 LYS 27 HA 0.09 0.21 0.46 -0.75 4.32 4.32 1b8cA1 LYS 27 HB2 -0.13 0.04 0.09 -0.04 1.87 1.82 1b8cA1 LYS 27 HB3 -0.22 -0.07 0.05 -0.04 1.79 1.51 1b8cA1 LYS 27 HG2 -0.06 -0.03 -0.15 -0.04 1.46 1.19 1b8cA1 LYS 27 HG3 0.01 0.11 0.05 -0.04 1.46 1.58 1b8cA1 LYS 27 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1b8cA1 LYS 27 HD3 -0.05 -0.04 -0.02 -0.04 1.68 1.53 1b8cA1 LYS 27 HE2 -0.00 0.07 -0.02 -0.04 2.99 3.00 1b8cA1 LYS 27 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1b8cA1 ALA 28 H -0.30 0.02 -0.27 -0.55 8.40 7.31 1b8cA1 ALA 28 HA -0.11 0.08 0.46 -0.75 4.34 4.02 1b8cA1 ALA 28 HB3 -0.18 0.05 0.09 -0.04 1.41 1.33 1b8cA1 PHE 29 H -0.24 0.53 -0.06 -0.55 8.34 8.02 1b8cA1 PHE 29 HA -0.14 0.05 0.32 -0.75 4.62 4.10 1b8cA1 PHE 29 HB2 -0.34 0.02 0.07 -0.04 3.15 2.86 1b8cA1 PHE 29 HB3 -0.43 0.04 0.08 -0.04 3.06 2.71 1b8cA1 PHE 29 HD2 0.01 0.07 -0.19 -0.04 7.28 7.13 1b8cA1 PHE 29 HE2 -0.66 0.02 -0.20 -0.04 7.38 6.51 1b8cA1 PHE 29 HZ -0.94 0.03 -0.07 -0.04 7.32 6.30 1b8cA1 PHE 30 H -0.02 0.66 -0.14 -0.55 8.34 8.29 1b8cA1 PHE 30 HA 0.05 -0.01 0.39 -0.75 4.62 4.30 1b8cA1 PHE 30 HB2 -0.01 0.16 0.18 -0.04 3.15 3.44 1b8cA1 PHE 30 HB3 -0.02 -0.02 0.03 -0.04 3.06 3.02 1b8cA1 PHE 30 HD2 0.14 0.01 -0.08 -0.04 7.28 7.31 1b8cA1 PHE 30 HE2 0.29 -0.01 -0.14 -0.04 7.38 7.47 1b8cA1 PHE 30 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 1b8cA1 ALA 31 H 0.03 0.44 -0.30 -0.55 8.40 8.03 1b8cA1 ALA 31 HA 0.01 -0.04 0.59 -0.75 4.34 4.15 1b8cA1 ALA 31 HB3 -0.02 0.04 0.10 -0.04 1.41 1.50 1b8cA1 LYS 32 H -0.09 0.55 0.05 -0.55 8.42 8.38 1b8cA1 LYS 32 HA -0.08 0.03 0.38 -0.75 4.32 3.90 1b8cA1 LYS 32 HB2 -0.10 0.07 0.13 -0.04 1.87 1.92 1b8cA1 LYS 32 HB3 -0.22 0.01 0.10 -0.04 1.79 1.63 1b8cA1 LYS 32 HG2 -0.09 0.05 -0.18 -0.04 1.46 1.20 1b8cA1 LYS 32 HG3 -0.11 -0.01 -0.15 -0.04 1.46 1.14 1b8cA1 LYS 32 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 1b8cA1 LYS 32 HD3 -0.06 0.00 -0.01 -0.04 1.68 1.58 1b8cA1 LYS 32 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.89 1b8cA1 LYS 32 HE3 -0.05 -0.03 -0.09 -0.04 2.99 2.78 1b8cA1 VAL 33 H -0.28 0.63 -0.15 -0.55 8.24 7.90 1b8cA1 VAL 33 HA -0.25 0.05 0.18 -0.75 4.13 3.36 1b8cA1 VAL 33 HB -0.99 0.15 0.10 -0.04 2.12 1.34 1b8cA1 VAL 33 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 1b8cA1 VAL 33 HG23 -0.45 -0.02 -0.02 -0.04 0.95 0.41 1b8cA1 GLY 34 H -0.05 0.18 -0.72 -0.55 8.43 7.29 1b8cA1 GLY 34 HA2 -0.01 0.09 0.25 -0.51 4.01 3.84 1b8cA1 GLY 34 HA3 0.00 0.05 0.64 -0.51 4.01 4.20 1b8cA1 LEU 35 H 0.06 0.46 0.13 -0.55 8.37 8.47 1b8cA1 LEU 35 HA 0.08 0.14 0.70 -0.75 4.35 4.52 1b8cA1 LEU 35 HB2 0.14 0.02 0.15 -0.04 1.64 1.90 1b8cA1 LEU 35 HB3 -0.06 -0.00 -0.04 -0.04 1.64 1.50 1b8cA1 LEU 35 HG 0.20 -0.01 -0.18 -0.04 1.64 1.61 1b8cA1 LEU 35 HD13 0.58 -0.01 -0.08 -0.04 0.93 1.39 1b8cA1 LEU 35 HD23 0.28 0.00 -0.06 -0.04 0.89 1.08 1b8cA1 THR 36 H 0.02 0.35 -0.01 -0.55 8.28 8.10 1b8cA1 THR 36 HA -0.08 0.17 0.13 -0.75 4.39 3.85 1b8cA1 THR 36 HB 0.00 -0.08 -0.02 -0.04 4.32 4.17 1b8cA1 THR 36 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 1b8cA1 SER 37 H 0.00 0.05 -0.51 -0.55 8.46 7.46 1b8cA1 SER 37 HA -0.00 0.16 0.59 -0.75 4.49 4.48 1b8cA1 SER 37 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 1b8cA1 SER 37 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 1b8cA1 LYS 38 H 0.02 0.33 -0.30 -0.55 8.42 7.92 1b8cA1 LYS 38 HA 0.03 0.03 0.65 -0.75 4.32 4.27 1b8cA1 LYS 38 HB2 0.06 0.14 0.03 -0.04 1.87 2.06 1b8cA1 LYS 38 HB3 0.06 -0.15 0.06 -0.04 1.79 1.72 1b8cA1 LYS 38 HG2 0.06 0.32 0.15 -0.04 1.46 1.95 1b8cA1 LYS 38 HG3 0.08 -0.01 0.04 -0.04 1.46 1.53 1b8cA1 LYS 38 HD2 0.03 -0.04 -0.21 -0.04 1.69 1.43 1b8cA1 LYS 38 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1b8cA1 LYS 38 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1b8cA1 LYS 38 HE3 0.06 0.03 0.06 -0.04 2.99 3.10 1b8cA1 SER 39 H 0.03 0.07 0.17 -0.55 8.46 8.18 1b8cA1 SER 39 HA 0.02 0.18 0.46 -0.75 4.49 4.39 1b8cA1 SER 39 HB2 0.02 -0.06 0.13 -0.04 3.95 4.01 1b8cA1 SER 39 HB3 0.02 0.14 0.17 -0.04 3.93 4.22 1b8cA1 ALA 40 H 0.02 0.21 0.19 -0.55 8.40 8.26 1b8cA1 ALA 40 HA 0.03 0.18 0.37 -0.75 4.34 4.17 1b8cA1 ALA 40 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1b8cA1 ASP 41 H 0.03 0.10 -0.16 -0.55 8.40 7.82 1b8cA1 ASP 41 HA 0.05 0.08 0.47 -0.75 4.63 4.48 1b8cA1 ASP 41 HB2 0.03 -0.04 0.07 -0.04 2.71 2.74 1b8cA1 ASP 41 HB3 0.04 0.07 -0.03 -0.04 2.70 2.73 1b8cA1 ASP 42 H 0.06 0.09 -0.28 -0.55 8.40 7.72 1b8cA1 ASP 42 HA 0.09 0.05 0.46 -0.75 4.63 4.47 1b8cA1 ASP 42 HB2 0.07 0.03 0.11 -0.04 2.71 2.88 1b8cA1 ASP 42 HB3 0.10 0.08 0.02 -0.04 2.70 2.85 1b8cA1 VAL 43 H 0.11 0.37 -0.35 -0.55 8.24 7.83 1b8cA1 VAL 43 HA 0.29 0.08 0.47 -0.75 4.13 4.21 1b8cA1 VAL 43 HB 0.10 -0.02 0.14 -0.04 2.12 2.30 1b8cA1 VAL 43 HG13 0.15 -0.01 -0.17 -0.04 0.97 0.90 1b8cA1 VAL 43 HG23 0.02 0.04 -0.18 -0.04 0.95 0.79 1b8cA1 LYS 44 H 0.15 0.65 -0.06 -0.55 8.42 8.60 1b8cA1 LYS 44 HA 0.22 0.00 0.52 -0.75 4.32 4.31 1b8cA1 LYS 44 HB2 0.08 0.14 0.20 -0.04 1.87 2.26 1b8cA1 LYS 44 HB3 0.07 -0.06 0.03 -0.04 1.79 1.79 1b8cA1 LYS 44 HG2 0.06 -0.05 0.04 -0.04 1.46 1.46 1b8cA1 LYS 44 HG3 0.10 0.09 0.04 -0.04 1.46 1.65 1b8cA1 LYS 44 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1b8cA1 LYS 44 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1b8cA1 LYS 44 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1b8cA1 LYS 44 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.90 1b8cA1 LYS 45 H 0.12 0.43 -0.23 -0.55 8.42 8.19 1b8cA1 LYS 45 HA 0.04 -0.01 0.44 -0.75 4.32 4.04 1b8cA1 LYS 45 HB2 0.10 0.18 0.13 -0.04 1.87 2.23 1b8cA1 LYS 45 HB3 0.04 0.01 -0.07 -0.04 1.79 1.73 1b8cA1 LYS 45 HG2 0.02 -0.05 0.02 -0.04 1.46 1.42 1b8cA1 LYS 45 HG3 0.05 0.11 0.04 -0.04 1.46 1.62 1b8cA1 LYS 45 HD2 0.05 0.02 0.01 -0.04 1.69 1.74 1b8cA1 LYS 45 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1b8cA1 LYS 45 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1b8cA1 LYS 45 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1b8cA1 ALA 46 H 0.23 0.42 -0.32 -0.55 8.40 8.18 1b8cA1 ALA 46 HA 0.22 0.05 0.36 -0.75 4.34 4.22 1b8cA1 ALA 46 HB3 0.59 0.06 0.05 -0.04 1.41 2.07 1b8cA1 PHE 47 H 0.11 0.36 -0.39 -0.55 8.34 7.87 1b8cA1 PHE 47 HA -0.98 0.03 0.38 -0.75 4.62 3.30 1b8cA1 PHE 47 HB2 -1.09 0.04 0.04 -0.04 3.15 2.10 1b8cA1 PHE 47 HB3 -0.26 0.16 0.10 -0.04 3.06 3.02 1b8cA1 PHE 47 HD2 -0.66 0.02 -0.18 -0.04 7.28 6.42 1b8cA1 PHE 47 HE2 -0.15 0.09 -0.20 -0.04 7.38 7.08 1b8cA1 PHE 47 HZ -0.17 0.12 -0.14 -0.04 7.32 7.09 1b8cA1 ALA 48 H -0.04 0.46 -0.23 -0.55 8.40 8.05 1b8cA1 ALA 48 HA -0.26 -0.09 0.05 -0.75 4.34 3.29 1b8cA1 ALA 48 HB3 -0.06 0.03 -0.03 -0.04 1.41 1.30 1b8cA1 ILE 49 H -0.20 0.46 -0.33 -0.55 8.25 7.62 1b8cA1 ILE 49 HA -0.25 0.05 0.40 -0.75 4.18 3.62 1b8cA1 ILE 49 HB -0.42 0.10 0.09 -0.04 1.89 1.62 1b8cA1 ILE 49 HG12 -0.27 -0.00 -0.01 -0.04 1.49 1.16 1b8cA1 ILE 49 HG13 -0.19 -0.02 -0.02 -0.04 1.21 0.94 1b8cA1 ILE 49 HG23 -0.72 0.01 -0.19 -0.04 0.93 -0.01 1b8cA1 ILE 49 HD13 -0.32 -0.01 -0.09 -0.04 0.88 0.42 1b8cA1 ILE 50 H -0.35 0.38 -0.24 -0.55 8.25 7.50 1b8cA1 ILE 50 HA -0.23 0.11 0.39 -0.75 4.18 3.69 1b8cA1 ILE 50 HB -0.51 0.01 0.11 -0.04 1.89 1.46 1b8cA1 ILE 50 HG12 -0.02 -0.00 -0.05 -0.04 1.49 1.38 1b8cA1 ILE 50 HG13 0.05 0.20 0.02 -0.04 1.21 1.44 1b8cA1 ILE 50 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.56 1b8cA1 ILE 50 HD13 0.06 -0.04 -0.10 -0.04 0.88 0.76 1b8cA1 ALA 51 H -0.68 0.77 -0.04 -0.55 8.40 7.90 1b8cA1 ALA 51 HA -0.33 0.07 0.41 -0.75 4.34 3.74 1b8cA1 ALA 51 HB3 -0.99 -0.04 -0.10 -0.04 1.41 0.24 1b8cA1 GLN 52 H -0.29 0.22 -0.84 -0.55 8.47 7.01 1b8cA1 GLN 52 HA -0.17 0.10 0.29 -0.75 4.36 3.82 1b8cA1 GLN 52 HB2 -0.12 0.11 0.13 -0.04 2.15 2.24 1b8cA1 GLN 52 HB3 -0.10 -0.10 0.13 -0.04 2.02 1.91 1b8cA1 GLN 52 HG2 -0.15 0.02 -0.53 -0.04 2.40 1.69 1b8cA1 GLN 52 HG3 -0.09 -0.09 -0.10 -0.04 2.39 2.06 1b8cA1 GLN 52 HE21 -0.11 -0.02 0.02 -0.04 6.97 6.82 1b8cA1 GLN 52 HE22 -0.10 -0.06 -0.02 -0.04 7.69 7.47 1b8cA1 ASP 53 H -0.26 0.08 -0.61 -0.55 8.40 7.07 1b8cA1 ASP 53 HA -0.09 0.01 0.51 -0.75 4.63 4.32 1b8cA1 ASP 53 HB2 -0.07 0.17 0.14 -0.04 2.71 2.91 1b8cA1 ASP 53 HB3 -0.09 0.10 -0.38 -0.04 2.70 2.30 1b8cA1 LYS 54 H -0.03 0.22 0.13 -0.55 8.42 8.18 1b8cA1 LYS 54 HA 0.14 0.08 0.30 -0.75 4.32 4.08 1b8cA1 LYS 54 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 1b8cA1 LYS 54 HB3 0.02 0.02 0.09 -0.04 1.79 1.87 1b8cA1 LYS 54 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 1b8cA1 LYS 54 HG3 -0.01 -0.04 0.07 -0.04 1.46 1.44 1b8cA1 LYS 54 HD2 -0.03 -0.07 0.11 -0.04 1.69 1.67 1b8cA1 LYS 54 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1b8cA1 LYS 54 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1b8cA1 LYS 54 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1b8cA1 SER 55 H -0.04 0.04 -0.41 -0.55 8.46 7.51 1b8cA1 SER 55 HA -0.11 0.13 0.81 -0.75 4.49 4.57 1b8cA1 SER 55 HB2 -0.03 0.01 0.09 -0.04 3.95 3.98 1b8cA1 SER 55 HB3 -0.03 -0.04 0.00 -0.04 3.93 3.82 1b8cA1 GLY 56 H -0.07 0.42 -0.23 -0.55 8.43 8.01 1b8cA1 GLY 56 HA2 -0.06 0.04 0.37 -0.51 4.01 3.85 1b8cA1 GLY 56 HA3 -0.10 0.19 0.33 -0.51 4.01 3.93 1b8cA1 PHE 57 H 0.16 0.25 0.20 -0.55 8.34 8.40 1b8cA1 PHE 57 HA 0.31 0.24 0.72 -0.75 4.62 5.13 1b8cA1 PHE 57 HB2 0.05 -0.03 -0.12 -0.04 3.15 3.00 1b8cA1 PHE 57 HB3 0.09 -0.12 -0.27 -0.04 3.06 2.72 1b8cA1 PHE 57 HD2 0.05 -0.10 -0.23 -0.04 7.28 6.96 1b8cA1 PHE 57 HE2 0.03 -0.04 -0.04 -0.04 7.38 7.28 1b8cA1 PHE 57 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1b8cA1 ILE 58 H 0.31 0.87 0.26 -0.55 8.25 9.14 1b8cA1 ILE 58 HA 0.04 0.18 0.89 -0.75 4.18 4.54 1b8cA1 ILE 58 HB 0.15 -0.08 0.18 -0.04 1.89 2.10 1b8cA1 ILE 58 HG12 -0.17 0.07 -0.18 -0.04 1.49 1.16 1b8cA1 ILE 58 HG13 0.20 0.07 -0.04 -0.04 1.21 1.41 1b8cA1 ILE 58 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 1b8cA1 ILE 58 HD13 0.02 0.01 -0.11 -0.04 0.88 0.76 1b8cA1 GLU 59 H 0.05 0.24 0.11 -0.55 8.60 8.45 1b8cA1 GLU 59 HA 0.04 0.20 0.80 -0.75 4.29 4.57 1b8cA1 GLU 59 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 1b8cA1 GLU 59 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 1b8cA1 GLU 59 HG2 0.02 0.04 -0.11 -0.04 2.34 2.24 1b8cA1 GLU 59 HG3 0.07 0.05 -0.18 -0.04 2.34 2.25 1b8cA1 GLU 60 H 0.01 0.31 0.19 -0.55 8.60 8.56 1b8cA1 GLU 60 HA 0.00 0.09 0.35 -0.75 4.29 3.98 1b8cA1 GLU 60 HB2 0.01 0.13 0.20 -0.04 2.09 2.38 1b8cA1 GLU 60 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 1b8cA1 GLU 60 HG2 0.01 -0.01 -0.13 -0.04 2.34 2.17 1b8cA1 GLU 60 HG3 0.01 0.01 0.01 -0.04 2.34 2.34 1b8cA1 ASP 61 H 0.01 0.13 -0.13 -0.55 8.40 7.86 1b8cA1 ASP 61 HA 0.01 0.09 0.38 -0.75 4.63 4.36 1b8cA1 ASP 61 HB2 0.01 0.00 0.04 -0.04 2.71 2.72 1b8cA1 ASP 61 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 1b8cA1 GLU 62 H 0.01 0.33 -0.33 -0.55 8.60 8.06 1b8cA1 GLU 62 HA 0.01 0.14 0.51 -0.75 4.29 4.21 1b8cA1 GLU 62 HB2 0.02 -0.03 0.10 -0.04 2.09 2.13 1b8cA1 GLU 62 HB3 0.00 0.10 0.06 -0.04 1.99 2.11 1b8cA1 GLU 62 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1b8cA1 GLU 62 HG3 0.01 -0.15 0.03 -0.04 2.34 2.19 1b8cA1 LEU 63 H 0.02 0.53 -0.09 -0.55 8.37 8.28 1b8cA1 LEU 63 HA 0.07 0.05 0.35 -0.75 4.35 4.07 1b8cA1 LEU 63 HB2 -0.05 0.01 -0.19 -0.04 1.64 1.36 1b8cA1 LEU 63 HB3 -0.03 0.07 -0.02 -0.04 1.64 1.62 1b8cA1 LEU 63 HG -0.26 -0.04 -0.10 -0.04 1.64 1.20 1b8cA1 LEU 63 HD13 -0.67 0.00 -0.09 -0.04 0.93 0.13 1b8cA1 LEU 63 HD23 -0.23 0.01 -0.13 -0.04 0.89 0.49 1b8cA1 LYS 64 H 0.02 0.50 -0.27 -0.55 8.42 8.12 1b8cA1 LYS 64 HA 0.02 -0.04 0.40 -0.75 4.32 3.95 1b8cA1 LYS 64 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 1b8cA1 LYS 64 HB3 0.02 0.23 0.06 -0.04 1.79 2.06 1b8cA1 LYS 64 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 1b8cA1 LYS 64 HG3 0.01 -0.00 0.14 -0.04 1.46 1.56 1b8cA1 LYS 64 HD2 0.01 -0.07 -0.09 -0.04 1.69 1.50 1b8cA1 LYS 64 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.61 1b8cA1 LYS 64 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1b8cA1 LYS 64 HE3 0.01 0.24 0.01 -0.04 2.99 3.21 1b8cA1 LEU 65 H 0.05 0.39 -0.66 -0.55 8.37 7.60 1b8cA1 LEU 65 HA 0.03 0.08 0.71 -0.75 4.35 4.41 1b8cA1 LEU 65 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 1b8cA1 LEU 65 HB3 0.02 -0.01 0.16 -0.04 1.64 1.76 1b8cA1 LEU 65 HG 0.02 0.06 -0.01 -0.04 1.64 1.66 1b8cA1 LEU 65 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1b8cA1 LEU 65 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.79 1b8cA1 PHE 66 H 0.19 0.49 -0.39 -0.55 8.34 8.07 1b8cA1 PHE 66 HA 0.10 0.08 0.25 -0.75 4.62 4.30 1b8cA1 PHE 66 HB2 0.09 0.06 0.14 -0.04 3.15 3.39 1b8cA1 PHE 66 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.02 1b8cA1 PHE 66 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.08 1b8cA1 PHE 66 HE2 0.20 -0.01 -0.12 -0.04 7.38 7.41 1b8cA1 PHE 66 HZ 0.96 0.01 -0.11 -0.04 7.32 8.14 1b8cA1 LEU 67 H 0.05 0.17 -0.26 -0.55 8.37 7.78 1b8cA1 LEU 67 HA -0.01 0.03 0.36 -0.75 4.35 3.98 1b8cA1 LEU 67 HB2 -0.04 0.15 0.03 -0.04 1.64 1.74 1b8cA1 LEU 67 HB3 0.03 -0.01 -0.09 -0.04 1.64 1.53 1b8cA1 LEU 67 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 1b8cA1 LEU 67 HD13 -0.47 -0.02 -0.10 -0.04 0.93 0.30 1b8cA1 LEU 67 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.67 1b8cA1 GLN 68 H 0.03 0.40 -0.38 -0.55 8.47 7.97 1b8cA1 GLN 68 HA 0.06 0.34 0.33 -0.75 4.36 4.33 1b8cA1 GLN 68 HB2 0.01 0.14 0.10 -0.04 2.15 2.36 1b8cA1 GLN 68 HB3 0.01 0.01 0.15 -0.04 2.02 2.15 1b8cA1 GLN 68 HG2 0.02 0.13 -0.03 -0.04 2.40 2.49 1b8cA1 GLN 68 HG3 0.03 -0.15 -0.23 -0.04 2.39 2.00 1b8cA1 GLN 68 HE21 0.01 -0.17 -0.03 -0.04 6.97 6.73 1b8cA1 GLN 68 HE22 0.01 0.42 -0.15 -0.04 7.69 7.93 1b8cA1 ASN 69 H -0.02 0.32 -0.53 -0.55 8.53 7.76 1b8cA1 ASN 69 HA -0.09 0.12 0.56 -0.75 4.76 4.60 1b8cA1 ASN 69 HB2 -0.36 0.10 0.02 -0.04 2.88 2.60 1b8cA1 ASN 69 HB3 -0.17 -0.04 -0.03 -0.04 2.79 2.50 1b8cA1 ASN 69 HD21 -0.10 0.04 0.01 -0.04 7.03 6.94 1b8cA1 ASN 69 HD22 -0.14 0.03 0.01 -0.04 7.74 7.61 1b8cA1 PHE 70 H 0.26 0.40 -0.25 -0.55 8.34 8.19 1b8cA1 PHE 70 HA 0.23 0.09 0.71 -0.75 4.62 4.90 1b8cA1 PHE 70 HB2 0.14 0.10 0.09 -0.04 3.15 3.43 1b8cA1 PHE 70 HB3 0.10 -0.09 0.01 -0.04 3.06 3.04 1b8cA1 PHE 70 HD2 -0.18 0.03 0.00 -0.04 7.28 7.09 1b8cA1 PHE 70 HE2 -0.92 0.01 -0.10 -0.04 7.38 6.32 1b8cA1 PHE 70 HZ 0.21 -0.03 -0.11 -0.04 7.32 7.35 1b8cA1 LYS 71 H 0.19 0.42 0.01 -0.55 8.42 8.48 1b8cA1 LYS 71 HA 0.09 0.09 0.59 -0.75 4.32 4.33 1b8cA1 LYS 71 HB2 0.14 0.01 -0.17 -0.04 1.87 1.81 1b8cA1 LYS 71 HB3 0.09 -0.07 0.02 -0.04 1.79 1.79 1b8cA1 LYS 71 HG2 0.07 -0.00 -0.07 -0.04 1.46 1.42 1b8cA1 LYS 71 HG3 0.06 -0.08 -0.06 -0.04 1.46 1.34 1b8cA1 LYS 71 HD2 0.06 -0.04 0.01 -0.04 1.69 1.68 1b8cA1 LYS 71 HD3 0.09 0.14 0.16 -0.04 1.68 2.02 1b8cA1 LYS 71 HE2 0.10 0.05 -0.07 -0.04 2.99 3.04 1b8cA1 LYS 71 HE3 0.11 -0.02 -0.17 -0.04 2.99 2.87 1b8cA1 ALA 72 H 0.04 0.14 0.05 -0.55 8.40 8.09 1b8cA1 ALA 72 HA 0.02 0.31 0.32 -0.75 4.34 4.24 1b8cA1 ALA 72 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1b8cA1 ASP 73 H 0.03 0.01 -0.28 -0.55 8.40 7.61 1b8cA1 ASP 73 HA 0.02 0.25 0.79 -0.75 4.63 4.94 1b8cA1 ASP 73 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1b8cA1 ASP 73 HB3 0.02 -0.01 -0.00 -0.04 2.70 2.66 1b8cA1 ALA 74 H 0.05 0.56 -0.38 -0.55 8.40 8.08 1b8cA1 ALA 74 HA 0.04 0.02 0.56 -0.75 4.34 4.21 1b8cA1 ALA 74 HB3 0.07 -0.03 -0.09 -0.04 1.41 1.32 1b8cA1 ARG 75 H 0.03 0.08 0.09 -0.55 8.46 8.10 1b8cA1 ARG 75 HA 0.01 0.06 0.41 -0.75 4.34 4.06 1b8cA1 ARG 75 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1b8cA1 ARG 75 HB3 0.02 0.01 0.13 -0.04 1.80 1.92 1b8cA1 ARG 75 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 1b8cA1 ARG 75 HG3 -0.01 -0.01 -0.40 -0.04 1.67 1.21 1b8cA1 ARG 75 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 1b8cA1 ARG 75 HD3 0.02 0.13 -0.04 -0.04 3.22 3.29 1b8cA1 ALA 76 H 0.00 0.07 0.16 -0.55 8.40 8.08 1b8cA1 ALA 76 HA -0.00 0.12 0.67 -0.75 4.34 4.37 1b8cA1 ALA 76 HB3 0.00 0.00 0.07 -0.04 1.41 1.45 1b8cA1 LEU 77 H -0.02 0.80 0.38 -0.55 8.37 8.98 1b8cA1 LEU 77 HA -0.07 0.03 0.61 -0.75 4.35 4.16 1b8cA1 LEU 77 HB2 -0.03 0.05 0.20 -0.04 1.64 1.82 1b8cA1 LEU 77 HB3 -0.07 -0.16 0.06 -0.04 1.64 1.43 1b8cA1 LEU 77 HG -0.15 0.06 0.07 -0.04 1.64 1.59 1b8cA1 LEU 77 HD13 -0.22 0.01 -0.09 -0.04 0.93 0.59 1b8cA1 LEU 77 HD23 -0.59 -0.01 -0.05 -0.04 0.89 0.20 1b8cA1 THR 78 H -0.00 -0.02 0.22 -0.55 8.28 7.93 1b8cA1 THR 78 HA 0.01 0.25 0.57 -0.75 4.39 4.46 1b8cA1 THR 78 HB 0.01 -0.06 0.25 -0.04 4.32 4.48 1b8cA1 THR 78 HG23 0.01 0.05 0.10 -0.04 1.22 1.34 1b8cA1 ASP 79 H 0.02 0.20 0.18 -0.55 8.40 8.26 1b8cA1 ASP 79 HA 0.02 0.15 0.48 -0.75 4.63 4.54 1b8cA1 ASP 79 HB2 0.02 -0.01 0.11 -0.04 2.71 2.79 1b8cA1 ASP 79 HB3 0.02 0.04 0.06 -0.04 2.70 2.77 1b8cA1 GLY 80 H 0.02 0.05 -0.16 -0.55 8.43 7.80 1b8cA1 GLY 80 HA2 0.03 0.15 0.45 -0.51 4.01 4.14 1b8cA1 GLY 80 HA3 0.03 0.10 0.28 -0.51 4.01 3.91 1b8cA1 GLU 81 H 0.05 0.03 -0.08 -0.55 8.60 8.05 1b8cA1 GLU 81 HA 0.10 0.14 0.47 -0.75 4.29 4.25 1b8cA1 GLU 81 HB2 0.03 0.01 0.12 -0.04 2.09 2.20 1b8cA1 GLU 81 HB3 0.11 0.06 -0.03 -0.04 1.99 2.09 1b8cA1 GLU 81 HG2 0.13 0.22 0.07 -0.04 2.34 2.71 1b8cA1 GLU 81 HG3 0.06 -0.04 0.14 -0.04 2.34 2.45 1b8cA1 THR 82 H 0.06 0.39 -0.41 -0.55 8.28 7.77 1b8cA1 THR 82 HA 0.16 0.05 0.30 -0.75 4.39 4.16 1b8cA1 THR 82 HB 0.04 0.07 0.06 -0.04 4.32 4.46 1b8cA1 THR 82 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.05 1b8cA1 LYS 83 H 0.07 0.48 -0.16 -0.55 8.42 8.25 1b8cA1 LYS 83 HA 0.06 0.02 0.48 -0.75 4.32 4.12 1b8cA1 LYS 83 HB2 0.05 0.08 0.17 -0.04 1.87 2.13 1b8cA1 LYS 83 HB3 0.04 -0.02 0.03 -0.04 1.79 1.80 1b8cA1 LYS 83 HG2 0.03 0.36 0.18 -0.04 1.46 1.99 1b8cA1 LYS 83 HG3 0.03 -0.05 0.03 -0.04 1.46 1.42 1b8cA1 LYS 83 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1b8cA1 LYS 83 HD3 0.02 -0.02 0.01 -0.04 1.68 1.66 1b8cA1 LYS 83 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1b8cA1 LYS 83 HE3 0.03 -0.01 0.09 -0.04 2.99 3.06 1b8cA1 THR 84 H 0.10 0.41 -0.28 -0.55 8.28 7.96 1b8cA1 THR 84 HA 0.09 0.06 0.47 -0.75 4.39 4.25 1b8cA1 THR 84 HB 0.12 0.08 0.17 -0.04 4.32 4.64 1b8cA1 THR 84 HG23 0.07 -0.01 -0.06 -0.04 1.22 1.18 1b8cA1 PHE 85 H 0.28 0.57 -0.11 -0.55 8.34 8.52 1b8cA1 PHE 85 HA 0.08 -0.02 0.40 -0.75 4.62 4.32 1b8cA1 PHE 85 HB2 0.12 0.19 0.14 -0.04 3.15 3.56 1b8cA1 PHE 85 HB3 0.02 0.07 0.09 -0.04 3.06 3.20 1b8cA1 PHE 85 HD2 -0.20 -0.00 -0.03 -0.04 7.28 7.01 1b8cA1 PHE 85 HE2 -0.68 0.03 -0.08 -0.04 7.38 6.61 1b8cA1 PHE 85 HZ -0.86 0.04 -0.08 -0.04 7.32 6.38 1b8cA1 LEU 86 H 0.13 0.68 -0.10 -0.55 8.37 8.53 1b8cA1 LEU 86 HA -0.04 -0.02 0.29 -0.75 4.35 3.84 1b8cA1 LEU 86 HB2 -0.00 -0.01 0.07 -0.04 1.64 1.65 1b8cA1 LEU 86 HB3 0.04 0.08 0.10 -0.04 1.64 1.81 1b8cA1 LEU 86 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 1b8cA1 LEU 86 HD13 0.01 -0.04 -0.20 -0.04 0.93 0.66 1b8cA1 LEU 86 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 1b8cA1 LYS 87 H 0.08 0.43 -0.35 -0.55 8.42 8.03 1b8cA1 LYS 87 HA 0.04 0.02 0.38 -0.75 4.32 4.01 1b8cA1 LYS 87 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1b8cA1 LYS 87 HB3 0.07 0.08 0.16 -0.04 1.79 2.06 1b8cA1 LYS 87 HG2 0.04 0.03 -0.21 -0.04 1.46 1.27 1b8cA1 LYS 87 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 1b8cA1 LYS 87 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1b8cA1 LYS 87 HD3 0.05 0.01 -0.02 -0.04 1.68 1.68 1b8cA1 LYS 87 HE2 0.03 0.01 -0.07 -0.04 2.99 2.92 1b8cA1 LYS 87 HE3 0.03 0.00 -0.04 -0.04 2.99 2.93 1b8cA1 ALA 88 H 0.10 0.54 -0.09 -0.55 8.40 8.40 1b8cA1 ALA 88 HA 0.06 0.02 0.40 -0.75 4.34 4.06 1b8cA1 ALA 88 HB3 0.10 0.00 0.09 -0.04 1.41 1.56 1b8cA1 GLY 89 H 0.04 0.39 -0.37 -0.55 8.43 7.95 1b8cA1 GLY 89 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1b8cA1 GLY 89 HA3 0.03 -0.02 0.19 -0.51 4.01 3.70 1b8cA1 ASP 90 H 0.03 0.64 -0.13 -0.55 8.40 8.40 1b8cA1 ASP 90 HA 0.05 -0.06 0.40 -0.75 4.63 4.27 1b8cA1 ASP 90 HB2 0.03 0.02 -0.04 -0.04 2.71 2.68 1b8cA1 ASP 90 HB3 0.03 0.16 0.16 -0.04 2.70 3.01 1b8cA1 SER 91 H 0.03 0.37 0.35 -0.55 8.46 8.66 1b8cA1 SER 91 HA 0.02 0.19 0.35 -0.75 4.49 4.30 1b8cA1 SER 91 HB2 0.02 -0.12 0.13 -0.04 3.95 3.94 1b8cA1 SER 91 HB3 0.02 -0.00 0.03 -0.04 3.93 3.94 1b8cA1 ASP 92 H 0.04 0.01 -0.01 -0.55 8.40 7.89 1b8cA1 ASP 92 HA 0.02 0.21 0.51 -0.75 4.63 4.62 1b8cA1 ASP 92 HB2 0.03 0.06 0.15 -0.04 2.71 2.92 1b8cA1 ASP 92 HB3 0.04 0.01 0.09 -0.04 2.70 2.80 1b8cA1 GLY 93 H 0.02 0.20 -0.64 -0.55 8.43 7.46 1b8cA1 GLY 93 HA2 0.01 0.15 0.27 -0.51 4.01 3.93 1b8cA1 GLY 93 HA3 0.01 0.13 0.23 -0.51 4.01 3.87 1b8cA1 ASP 94 H -0.00 0.02 -0.38 -0.55 8.40 7.49 1b8cA1 ASP 94 HA -0.04 0.19 0.39 -0.75 4.63 4.42 1b8cA1 ASP 94 HB2 -0.13 0.03 0.11 -0.04 2.71 2.67 1b8cA1 ASP 94 HB3 -0.06 0.08 0.02 -0.04 2.70 2.70 1b8cA1 GLY 95 H -0.00 0.07 -0.60 -0.55 8.43 7.35 1b8cA1 GLY 95 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1b8cA1 GLY 95 HA3 -0.02 0.13 0.47 -0.51 4.01 4.08 1b8cA1 LYS 96 H -0.01 0.03 -0.42 -0.55 8.42 7.47 1b8cA1 LYS 96 HA 0.03 0.18 0.64 -0.75 4.32 4.42 1b8cA1 LYS 96 HB2 0.11 -0.06 -0.17 -0.04 1.87 1.71 1b8cA1 LYS 96 HB3 0.01 -0.03 -0.04 -0.04 1.79 1.69 1b8cA1 LYS 96 HG2 -0.13 0.15 -0.35 -0.04 1.46 1.09 1b8cA1 LYS 96 HG3 -0.25 -0.06 -0.25 -0.04 1.46 0.86 1b8cA1 LYS 96 HD2 -0.16 -0.03 -0.19 -0.04 1.69 1.27 1b8cA1 LYS 96 HD3 -0.10 -0.02 -0.13 -0.04 1.68 1.39 1b8cA1 LYS 96 HE2 -0.29 0.01 -0.07 -0.04 2.99 2.59 1b8cA1 LYS 96 HE3 -0.25 0.09 -0.07 -0.04 2.99 2.72 1b8cA1 ILE 97 H 0.17 0.59 0.13 -0.55 8.25 8.58 1b8cA1 ILE 97 HA 0.16 0.09 0.95 -0.75 4.18 4.62 1b8cA1 ILE 97 HB 0.18 0.03 0.18 -0.04 1.89 2.25 1b8cA1 ILE 97 HG12 0.07 0.03 -0.33 -0.04 1.49 1.22 1b8cA1 ILE 97 HG13 0.03 -0.03 -0.25 -0.04 1.21 0.93 1b8cA1 ILE 97 HG23 0.34 0.01 -0.18 -0.04 0.93 1.05 1b8cA1 ILE 97 HD13 -0.08 0.02 -0.14 -0.04 0.88 0.63 1b8cA1 GLY 98 H 0.22 0.08 0.12 -0.55 8.43 8.30 1b8cA1 GLY 98 HA2 0.01 0.40 0.81 -0.51 4.01 4.72 1b8cA1 GLY 98 HA3 0.06 0.02 0.36 -0.51 4.01 3.94 1b8cA1 VAL 99 H -0.52 0.33 0.15 -0.55 8.24 7.65 1b8cA1 VAL 99 HA -1.34 0.09 0.29 -0.75 4.13 2.41 1b8cA1 VAL 99 HB -0.51 0.18 0.15 -0.04 2.12 1.90 1b8cA1 VAL 99 HG13 -0.16 0.01 0.06 -0.04 0.97 0.83 1b8cA1 VAL 99 HG23 -0.14 0.00 0.03 -0.04 0.95 0.80 1b8cA1 ASP 100 H -0.13 0.09 -0.09 -0.55 8.40 7.72 1b8cA1 ASP 100 HA -0.03 0.13 0.53 -0.75 4.63 4.51 1b8cA1 ASP 100 HB2 -0.01 -0.07 0.11 -0.04 2.71 2.70 1b8cA1 ASP 100 HB3 -0.01 0.07 0.02 -0.04 2.70 2.75 1b8cA1 ASP 101 H 0.00 -0.01 -0.12 -0.55 8.40 7.72 1b8cA1 ASP 101 HA 0.03 0.05 0.51 -0.75 4.63 4.47 1b8cA1 ASP 101 HB2 0.08 0.03 0.17 -0.04 2.71 2.96 1b8cA1 ASP 101 HB3 0.09 0.23 -0.03 -0.04 2.70 2.95 1b8cA1 TRP 102 H 0.10 0.51 -0.25 -0.55 7.97 7.78 1b8cA1 TRP 102 HA 0.03 0.03 0.33 -0.75 4.62 4.26 1b8cA1 TRP 102 HB2 0.03 -0.00 -0.07 -0.04 3.23 3.15 1b8cA1 TRP 102 HB3 -0.38 0.03 0.08 -0.04 3.23 2.92 1b8cA1 TRP 102 HD1 -0.01 -0.01 -0.21 -0.04 7.22 6.95 1b8cA1 TRP 102 HE1 0.14 0.29 -0.04 -0.04 10.20 10.55 1b8cA1 TRP 102 HE3 0.31 -0.03 -0.09 -0.04 7.59 7.74 1b8cA1 TRP 102 HZ2 0.31 0.02 -0.14 -0.04 7.44 7.58 1b8cA1 TRP 102 HZ3 0.72 -0.02 -0.10 -0.04 7.13 7.69 1b8cA1 TRP 102 HH2 0.92 0.01 -0.12 -0.04 7.19 7.97 1b8cA1 THR 103 H 0.10 0.54 -0.10 -0.55 8.28 8.28 1b8cA1 THR 103 HA -0.11 0.02 0.30 -0.75 4.39 3.85 1b8cA1 THR 103 HB 0.00 0.04 0.17 -0.04 4.32 4.49 1b8cA1 THR 103 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.14 1b8cA1 ALA 104 H -0.04 0.48 -0.16 -0.55 8.40 8.14 1b8cA1 ALA 104 HA -0.05 0.03 0.40 -0.75 4.34 3.96 1b8cA1 ALA 104 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1b8cA1 LEU 105 H -0.10 0.46 -0.15 -0.55 8.37 8.03 1b8cA1 LEU 105 HA -0.04 0.02 0.41 -0.75 4.35 3.98 1b8cA1 LEU 105 HB2 -0.02 0.09 0.13 -0.04 1.64 1.79 1b8cA1 LEU 105 HB3 -0.13 0.07 0.15 -0.04 1.64 1.69 1b8cA1 LEU 105 HG 0.10 -0.01 -0.27 -0.04 1.64 1.42 1b8cA1 LEU 105 HD13 -0.11 -0.00 -0.16 -0.04 0.93 0.61 1b8cA1 LEU 105 HD23 0.13 -0.04 -0.09 -0.04 0.89 0.85 1b8cA1 VAL 106 H -0.50 0.64 -0.12 -0.55 8.24 7.71 1b8cA1 VAL 106 HA -0.86 -0.03 0.39 -0.75 4.13 2.88 1b8cA1 VAL 106 HB -0.62 0.06 0.05 -0.04 2.12 1.58 1b8cA1 VAL 106 HG13 -0.47 -0.01 -0.26 -0.04 0.97 0.19 1b8cA1 VAL 106 HG23 -2.05 0.02 -0.05 -0.04 0.95 -1.17 1b8cA1 LYS 107 H -0.20 0.34 -0.37 -0.55 8.42 7.64 1b8cA1 LYS 107 HA -0.09 0.16 0.45 -0.75 4.32 4.09 1b8cA1 LYS 107 HB2 -0.08 0.07 0.11 -0.04 1.87 1.94 1b8cA1 LYS 107 HB3 -0.05 -0.09 0.17 -0.04 1.79 1.78 1b8cA1 LYS 107 HG2 -0.11 0.02 0.00 -0.04 1.46 1.34 1b8cA1 LYS 107 HG3 -0.05 -0.18 0.02 -0.04 1.46 1.22 1b8cA1 LYS 107 HD2 -0.05 0.11 0.05 -0.04 1.69 1.75 1b8cA1 LYS 107 HD3 -0.06 0.08 -0.11 -0.04 1.68 1.54 1b8cA1 LYS 107 HE2 -0.01 -0.26 -0.01 -0.04 2.99 2.67 1b8cA1 LYS 107 HE3 -0.02 -0.10 0.03 -0.04 2.99 2.85 1b8cA1 ALA 108 H -0.07 0.27 -0.85 -0.55 8.40 7.20 1b8cA1 ALA 108 HA -0.02 0.09 0.33 -0.75 4.34 3.99 1b8cA1 ALA 108 HB3 0.01 0.04 0.06 -0.04 1.41 1.48