============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 155.784 72.860 118.838 -99.200 -91.000 TYR 13 0.840 160.497 69.511 130.527 -99.200 -91.000 TYR 14 0.840 153.896 75.537 129.629 -99.200 -91.000 PHE 26 1.000 155.313 87.893 123.103 -99.200 -91.000 PHE 30 1.000 161.417 77.755 128.514 -99.200 -91.000 TRP 38 1.040 157.538 80.403 116.082 -99.200 -91.000 TRP6 38 1.020 155.254 80.695 116.633 -99.200 -91.000 HIS 43 0.900 151.372 95.282 112.724 -99.200 -91.000 TRP 52 1.040 139.767 85.969 122.086 -99.200 -91.000 TRP6 52 1.020 138.752 88.076 122.389 -99.200 -91.000 HIS 54 0.900 148.210 81.845 120.359 -99.200 -91.000 HIS 55 0.900 149.736 87.042 126.439 -99.200 -91.000 TYR 57 0.840 158.105 92.902 119.164 -99.200 -91.000 TYR 65 0.840 161.203 96.549 115.607 -99.200 -91.000 PHE 72 1.000 158.579 83.825 110.187 -99.200 -91.000 HIS 75 0.900 153.019 73.810 104.021 -99.200 -91.000 TYR 76 0.840 156.434 75.193 112.990 -99.200 -91.000 TYR 84 0.840 156.805 91.745 110.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lywG1 ILE 3 HA -0.02 -0.03 0.22 -0.75 4.18 3.60 1lywG1 ILE 3 HB -0.02 -0.03 0.09 -0.04 1.89 1.87 1lywG1 ILE 3 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 1lywG1 ILE 3 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 1lywG1 ILE 3 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1lywG1 ILE 3 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1lywG1 PRO 4 HA -0.03 0.10 0.60 -0.51 4.44 4.59 1lywG1 PRO 4 HB2 -0.03 -0.10 0.02 -0.04 2.28 2.13 1lywG1 PRO 4 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 1lywG1 PRO 4 HG2 -0.02 0.04 0.07 -0.04 2.03 2.09 1lywG1 PRO 4 HG3 -0.02 0.09 0.07 -0.04 2.03 2.13 1lywG1 PRO 4 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1lywG1 PRO 4 HD3 -0.02 0.21 0.16 -0.04 3.65 3.96 1lywG1 GLU 5 H -0.03 0.16 0.19 -0.55 8.60 8.38 1lywG1 GLU 5 HA -0.12 0.13 0.35 -0.75 4.29 3.90 1lywG1 GLU 5 HB2 0.00 -0.08 0.06 -0.04 2.09 2.03 1lywG1 GLU 5 HB3 -0.00 0.08 -0.06 -0.04 1.99 1.97 1lywG1 GLU 5 HG2 -0.03 -0.10 -0.45 -0.04 2.34 1.71 1lywG1 GLU 5 HG3 -0.22 0.03 -0.08 -0.04 2.34 2.03 1lywG1 VAL 6 H -0.03 0.02 -0.28 -0.55 8.24 7.40 1lywG1 VAL 6 HA -0.02 0.10 0.34 -0.75 4.13 3.79 1lywG1 VAL 6 HB -0.02 0.03 -0.09 -0.04 2.12 2.00 1lywG1 VAL 6 HG13 -0.01 0.01 0.02 -0.04 0.97 0.95 1lywG1 VAL 6 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.91 1lywG1 LEU 7 H -0.05 0.19 -0.49 -0.55 8.37 7.47 1lywG1 LEU 7 HA -0.05 0.09 0.56 -0.75 4.35 4.20 1lywG1 LEU 7 HB2 -0.05 0.20 0.02 -0.04 1.64 1.77 1lywG1 LEU 7 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.52 1lywG1 LEU 7 HG -0.03 -0.11 -0.05 -0.04 1.64 1.41 1lywG1 LEU 7 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 1lywG1 LEU 7 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1lywG1 LYS 8 H -0.13 0.10 -0.31 -0.55 8.42 7.52 1lywG1 LYS 8 HA -0.24 -0.04 0.41 -0.75 4.32 3.69 1lywG1 LYS 8 HB2 -0.33 0.14 0.04 -0.04 1.87 1.68 1lywG1 LYS 8 HB3 -0.82 -0.12 -0.05 -0.04 1.79 0.76 1lywG1 LYS 8 HG2 -0.15 0.04 -0.10 -0.04 1.46 1.21 1lywG1 LYS 8 HG3 -0.20 -0.04 -0.09 -0.04 1.46 1.08 1lywG1 LYS 8 HD2 -0.07 0.08 -0.10 -0.04 1.69 1.56 1lywG1 LYS 8 HD3 -0.05 -0.05 -0.08 -0.04 1.68 1.47 1lywG1 LYS 8 HE2 -0.20 -0.10 -0.01 -0.04 2.99 2.63 1lywG1 LYS 8 HE3 -0.10 0.06 -0.10 -0.04 2.99 2.80 1lywG1 ASN 9 H -0.39 -0.00 0.10 -0.55 8.53 7.69 1lywG1 ASN 9 HD21 0.00 0.30 -0.11 -0.04 7.03 7.18 1lywG1 ASN 9 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 1lywG1 ASN 9 HA -0.11 0.26 0.57 -0.75 4.76 4.72 1lywG1 ASN 9 HB2 -0.06 0.10 0.08 -0.04 2.88 2.96 1lywG1 ASN 9 HB3 -0.05 -0.18 0.18 -0.04 2.79 2.70 1lywG1 TYR 10 H 0.11 0.05 0.01 -0.55 8.29 7.91 1lywG1 TYR 10 HA -0.01 -0.06 0.27 -0.75 4.56 4.01 1lywG1 TYR 10 HB2 0.08 0.21 -0.24 -0.04 3.06 3.07 1lywG1 TYR 10 HB3 0.07 -0.01 0.05 -0.04 2.98 3.05 1lywG1 TYR 10 HD2 0.13 0.00 -0.04 -0.04 7.15 7.20 1lywG1 TYR 10 HE2 0.08 0.00 -0.06 -0.04 6.85 6.83 1lywG1 MET 11 H 0.05 0.42 -0.93 -0.55 8.47 7.46 1lywG1 MET 11 HA 0.04 0.09 0.76 -0.75 4.52 4.66 1lywG1 MET 11 HB2 0.03 0.10 0.12 -0.04 2.15 2.36 1lywG1 MET 11 HB3 0.03 -0.02 0.02 -0.04 2.03 2.01 1lywG1 MET 11 HG2 0.09 0.02 -0.13 -0.04 2.63 2.56 1lywG1 MET 11 HG3 0.05 0.01 0.00 -0.04 2.56 2.58 1lywG1 MET 11 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 1lywG1 ASP 12 H -0.02 0.17 -0.05 -0.55 8.40 7.95 1lywG1 ASP 12 HA -0.04 0.06 0.28 -0.75 4.63 4.18 1lywG1 ASP 12 HB2 -0.00 -0.04 -0.09 -0.04 2.71 2.54 1lywG1 ASP 12 HB3 0.00 0.16 -0.09 -0.04 2.70 2.73 1lywG1 ALA 13 H -0.05 0.04 -0.22 -0.55 8.40 7.62 1lywG1 ALA 13 HA 0.05 0.09 0.48 -0.75 4.34 4.21 1lywG1 ALA 13 HB3 0.10 -0.03 -0.04 -0.04 1.41 1.40 1lywG1 GLN 14 H 0.03 0.08 0.14 -0.55 8.47 8.17 1lywG1 GLN 14 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.85 1lywG1 GLN 14 HE22 -0.00 0.08 -0.22 -0.04 7.69 7.51 1lywG1 GLN 14 HA 0.03 0.23 0.68 -0.75 4.36 4.55 1lywG1 GLN 14 HB2 -0.40 -0.04 0.09 -0.04 2.15 1.77 1lywG1 GLN 14 HB3 -0.39 0.02 0.04 -0.04 2.02 1.65 1lywG1 GLN 14 HG2 -0.04 0.04 -0.07 -0.04 2.40 2.28 1lywG1 GLN 14 HG3 -0.11 0.00 0.03 -0.04 2.39 2.27 1lywG1 TYR 15 H 0.15 -0.01 0.02 -0.55 8.29 7.90 1lywG1 TYR 15 HA 0.06 0.21 0.92 -0.75 4.56 5.01 1lywG1 TYR 15 HB2 0.14 -0.02 0.24 -0.04 3.06 3.38 1lywG1 TYR 15 HB3 0.21 0.04 0.09 -0.04 2.98 3.28 1lywG1 TYR 15 HD2 0.07 0.01 0.05 -0.04 7.15 7.24 1lywG1 TYR 15 HE2 0.03 0.01 -0.00 -0.04 6.85 6.85 1lywG1 TYR 16 H -0.15 0.36 0.18 -0.55 8.29 8.13 1lywG1 TYR 16 HA -0.74 0.01 0.64 -0.75 4.56 3.71 1lywG1 TYR 16 HB2 -0.30 0.38 0.06 -0.04 3.06 3.16 1lywG1 TYR 16 HB3 -0.15 -0.08 -0.25 -0.04 2.98 2.45 1lywG1 TYR 16 HD2 -0.07 -0.09 -0.54 -0.04 7.15 6.40 1lywG1 TYR 16 HE2 -0.03 0.06 -0.09 -0.04 6.85 6.75 1lywG1 GLY 17 H -0.60 0.55 0.31 -0.55 8.43 8.15 1lywG1 GLY 17 HA2 -0.06 0.09 0.52 -0.51 4.01 4.05 1lywG1 GLY 17 HA3 0.06 0.07 0.36 -0.51 4.01 3.99 1lywG1 GLU 18 H 0.05 0.13 0.19 -0.55 8.60 8.43 1lywG1 GLU 18 HA 0.05 0.39 1.02 -0.75 4.29 5.00 1lywG1 GLU 18 HB2 0.04 -0.06 0.16 -0.04 2.09 2.19 1lywG1 GLU 18 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 1lywG1 GLU 18 HG2 0.06 -0.02 -0.23 -0.04 2.34 2.11 1lywG1 GLU 18 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 1lywG1 ILE 19 H 0.09 0.60 0.45 -0.55 8.25 8.84 1lywG1 ILE 19 HA 0.08 0.15 0.86 -0.75 4.18 4.53 1lywG1 ILE 19 HB 0.06 0.09 0.15 -0.04 1.89 2.16 1lywG1 ILE 19 HG12 0.07 0.04 0.04 -0.04 1.49 1.60 1lywG1 ILE 19 HG13 0.13 -0.01 -0.47 -0.04 1.21 0.83 1lywG1 ILE 19 HG23 0.13 0.00 -0.11 -0.04 0.93 0.92 1lywG1 ILE 19 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 1lywG1 GLY 20 H 0.06 0.71 0.35 -0.55 8.43 9.01 1lywG1 GLY 20 HA2 0.12 0.36 0.98 -0.51 4.01 4.96 1lywG1 GLY 20 HA3 0.06 -0.00 0.21 -0.51 4.01 3.76 1lywG1 ILE 21 H 0.18 0.58 0.28 -0.55 8.25 8.74 1lywG1 ILE 21 HA 0.05 0.33 0.91 -0.75 4.18 4.72 1lywG1 ILE 21 HB 0.15 -0.02 0.05 -0.04 1.89 2.02 1lywG1 ILE 21 HG12 -0.07 0.05 -0.19 -0.04 1.49 1.24 1lywG1 ILE 21 HG13 0.08 -0.05 -0.62 -0.04 1.21 0.58 1lywG1 ILE 21 HG23 -0.23 -0.02 -0.22 -0.04 0.93 0.41 1lywG1 ILE 21 HD13 -0.44 -0.01 -0.20 -0.04 0.88 0.19 1lywG1 GLY 22 H 0.09 0.64 0.19 -0.55 8.43 8.80 1lywG1 GLY 22 HA2 0.16 -0.18 0.29 -0.51 4.01 3.78 1lywG1 GLY 22 HA3 0.22 0.25 0.63 -0.51 4.01 4.60 1lywG1 THR 23 H 0.11 -0.02 0.14 -0.55 8.28 7.96 1lywG1 THR 23 HA 0.05 0.17 0.65 -0.75 4.39 4.51 1lywG1 THR 23 HB 0.05 -0.02 0.15 -0.04 4.32 4.46 1lywG1 THR 23 HG23 0.03 0.04 0.03 -0.04 1.22 1.28 1lywG1 PRO 24 HA 0.03 0.08 0.32 -0.51 4.44 4.35 1lywG1 PRO 24 HB2 0.00 0.11 -0.03 -0.04 2.28 2.32 1lywG1 PRO 24 HB3 0.01 -0.02 0.09 -0.04 2.02 2.05 1lywG1 PRO 24 HG2 0.00 0.07 0.03 -0.04 2.03 2.09 1lywG1 PRO 24 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1lywG1 PRO 24 HD2 0.02 0.29 0.40 -0.04 3.68 4.34 1lywG1 PRO 24 HD3 0.02 0.03 0.21 -0.04 3.65 3.86 1lywG1 PRO 25 HA 0.08 0.08 0.06 -0.51 4.44 4.15 1lywG1 PRO 25 HB2 0.04 -0.05 -0.14 -0.04 2.28 2.09 1lywG1 PRO 25 HB3 0.05 0.09 -0.08 -0.04 2.02 2.03 1lywG1 PRO 25 HG2 0.01 0.03 0.04 -0.04 2.03 2.07 1lywG1 PRO 25 HG3 0.02 0.04 -0.05 -0.04 2.03 1.99 1lywG1 PRO 25 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 1lywG1 PRO 25 HD3 0.03 0.16 0.13 -0.04 3.65 3.93 1lywG1 GLN 26 H 0.13 0.58 0.29 -0.55 8.47 8.93 1lywG1 GLN 26 HE21 -0.35 -0.22 -0.30 -0.04 6.97 6.06 1lywG1 GLN 26 HE22 0.12 0.17 -0.14 -0.04 7.69 7.80 1lywG1 GLN 26 HA -0.09 0.10 0.69 -0.75 4.36 4.30 1lywG1 GLN 26 HB2 0.28 -0.07 0.16 -0.04 2.15 2.48 1lywG1 GLN 26 HB3 -0.15 0.04 0.07 -0.04 2.02 1.94 1lywG1 GLN 26 HG2 0.00 0.04 0.02 -0.04 2.40 2.43 1lywG1 GLN 26 HG3 0.13 0.20 0.12 -0.04 2.39 2.80 1lywG1 CYS 27 H -0.26 0.15 0.14 -0.55 8.50 7.98 1lywG1 CYS 27 HA -0.02 0.36 1.02 -0.75 4.58 5.19 1lywG1 CYS 27 HB2 -0.22 -0.03 0.06 -0.04 2.97 2.73 1lywG1 CYS 27 HB3 -0.08 -0.02 -0.07 -0.04 2.97 2.76 1lywG1 PHE 28 H 0.15 0.61 0.32 -0.55 8.34 8.87 1lywG1 PHE 28 HA 0.09 0.17 0.92 -0.75 4.62 5.05 1lywG1 PHE 28 HB2 -0.05 -0.05 -0.03 -0.04 3.15 2.98 1lywG1 PHE 28 HB3 -0.06 0.05 -0.09 -0.04 3.06 2.92 1lywG1 PHE 28 HD2 0.01 0.05 -0.15 -0.04 7.28 7.15 1lywG1 PHE 28 HE2 0.08 0.08 -0.33 -0.04 7.38 7.18 1lywG1 PHE 28 HZ 0.18 -0.10 -0.47 -0.04 7.32 6.89 1lywG1 THR 29 H 0.17 0.20 0.14 -0.55 8.28 8.24 1lywG1 THR 29 HA 0.04 0.16 0.71 -0.75 4.39 4.55 1lywG1 THR 29 HB 0.11 -0.04 -0.07 -0.04 4.32 4.28 1lywG1 THR 29 HG23 0.10 0.01 0.02 -0.04 1.22 1.30 1lywG1 VAL 30 H -0.13 0.66 0.27 -0.55 8.24 8.49 1lywG1 VAL 30 HA -0.27 0.21 0.95 -0.75 4.13 4.26 1lywG1 VAL 30 HB -0.31 -0.00 0.11 -0.04 2.12 1.87 1lywG1 VAL 30 HG13 -0.18 0.01 -0.20 -0.04 0.97 0.56 1lywG1 VAL 30 HG23 -0.21 0.03 -0.14 -0.04 0.95 0.59 1lywG1 VAL 31 H -0.33 0.17 0.17 -0.55 8.24 7.70 1lywG1 VAL 31 HA -0.11 0.16 0.73 -0.75 4.13 4.16 1lywG1 VAL 31 HB -0.18 -0.01 0.11 -0.04 2.12 2.00 1lywG1 VAL 31 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 1lywG1 VAL 31 HG23 -0.21 0.00 0.01 -0.04 0.95 0.72 1lywG1 PHE 32 H 0.00 0.66 0.29 -0.55 8.34 8.74 1lywG1 PHE 32 HA 0.00 0.09 0.60 -0.75 4.62 4.56 1lywG1 PHE 32 HB2 0.08 0.02 0.07 -0.04 3.15 3.28 1lywG1 PHE 32 HB3 -0.00 0.00 0.01 -0.04 3.06 3.03 1lywG1 PHE 32 HD2 0.02 0.01 -0.19 -0.04 7.28 7.07 1lywG1 PHE 32 HE2 -0.01 0.04 -0.23 -0.04 7.38 7.13 1lywG1 PHE 32 HZ -0.00 0.01 -0.21 -0.04 7.32 7.08 1lywG1 ASP 33 H 0.13 0.35 0.06 -0.55 8.40 8.40 1lywG1 ASP 33 HA 0.14 0.11 0.83 -0.75 4.63 4.96 1lywG1 ASP 33 HB2 0.16 -0.00 -0.12 -0.04 2.71 2.70 1lywG1 ASP 33 HB3 0.09 0.09 0.14 -0.04 2.70 2.97 1lywG1 THR 34 H 0.07 0.24 0.13 -0.55 8.28 8.17 1lywG1 THR 34 HA 0.03 0.19 0.44 -0.75 4.39 4.29 1lywG1 THR 34 HB 0.00 0.04 0.17 -0.04 4.32 4.49 1lywG1 THR 34 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 1lywG1 GLY 35 H 0.07 -0.00 -0.71 -0.55 8.43 7.24 1lywG1 GLY 35 HA2 0.03 0.23 0.86 -0.51 4.01 4.62 1lywG1 GLY 35 HA3 0.04 -0.03 0.26 -0.51 4.01 3.78 1lywG1 SER 36 H 0.06 0.34 -0.06 -0.55 8.46 8.25 1lywG1 SER 36 HA 0.05 0.16 0.65 -0.75 4.49 4.60 1lywG1 SER 36 HB2 0.10 -0.11 0.11 -0.04 3.95 4.01 1lywG1 SER 36 HB3 0.10 0.09 -0.04 -0.04 3.93 4.03 1lywG1 SER 37 H 0.05 0.13 0.09 -0.55 8.46 8.19 1lywG1 SER 37 HA 0.02 0.22 0.75 -0.75 4.49 4.73 1lywG1 SER 37 HB2 0.02 -0.01 0.07 -0.04 3.95 3.98 1lywG1 SER 37 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1lywG1 ASN 38 H 0.05 0.17 0.01 -0.55 8.53 8.21 1lywG1 ASN 38 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1lywG1 ASN 38 HD22 -0.05 0.03 -0.03 -0.04 7.74 7.66 1lywG1 ASN 38 HA 0.00 0.20 1.02 -0.75 4.76 5.24 1lywG1 ASN 38 HB2 0.09 -0.05 0.02 -0.04 2.88 2.91 1lywG1 ASN 38 HB3 0.01 0.10 -0.08 -0.04 2.79 2.78 1lywG1 LEU 39 H -0.02 0.17 0.14 -0.55 8.37 8.12 1lywG1 LEU 39 HA -0.14 0.14 0.72 -0.75 4.35 4.31 1lywG1 LEU 39 HB2 -0.07 0.02 0.01 -0.04 1.64 1.55 1lywG1 LEU 39 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.61 1lywG1 LEU 39 HG -0.15 -0.00 -0.43 -0.04 1.64 1.02 1lywG1 LEU 39 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.60 1lywG1 LEU 39 HD23 -0.10 0.00 -0.11 -0.04 0.89 0.64 1lywG1 TRP 40 H -0.37 0.33 0.18 -0.55 7.97 7.56 1lywG1 TRP 40 HE1 -0.11 -0.01 -0.07 -0.04 10.20 9.97 1lywG1 TRP 40 HA -0.21 0.07 0.46 -0.75 4.62 4.19 1lywG1 TRP 40 HB2 -0.19 0.02 0.03 -0.04 3.23 3.05 1lywG1 TRP 40 HB3 -0.29 0.11 -0.26 -0.04 3.23 2.76 1lywG1 TRP 40 HD1 -0.16 0.03 -0.24 -0.04 7.22 6.81 1lywG1 TRP 40 HE3 -0.14 0.10 -0.63 -0.04 7.59 6.88 1lywG1 TRP 40 HZ2 -0.20 -0.01 -0.06 -0.04 7.44 7.13 1lywG1 TRP 40 HZ3 -0.14 -0.00 -0.18 -0.04 7.13 6.76 1lywG1 TRP 40 HH2 -0.16 0.01 -0.05 -0.04 7.19 6.94 1lywG1 VAL 41 H 0.14 0.29 0.17 -0.55 8.24 8.29 1lywG1 VAL 41 HA -0.24 0.16 0.69 -0.75 4.13 3.99 1lywG1 VAL 41 HB -0.83 0.13 0.05 -0.04 2.12 1.42 1lywG1 VAL 41 HG13 -0.84 -0.02 -0.24 -0.04 0.97 -0.16 1lywG1 VAL 41 HG23 -0.46 -0.01 -0.17 -0.04 0.95 0.27 1lywG1 PRO 42 HA 0.17 0.04 0.52 -0.51 4.44 4.66 1lywG1 PRO 42 HB2 0.22 0.10 -0.03 -0.04 2.28 2.53 1lywG1 PRO 42 HB3 0.18 0.01 0.07 -0.04 2.02 2.24 1lywG1 PRO 42 HG2 0.13 0.09 0.09 -0.04 2.03 2.31 1lywG1 PRO 42 HG3 0.23 -0.02 0.05 -0.04 2.03 2.25 1lywG1 PRO 42 HD2 0.25 0.30 0.27 -0.04 3.68 4.45 1lywG1 PRO 42 HD3 0.00 0.07 0.23 -0.04 3.65 3.92 1lywG1 SER 43 H 0.07 0.16 0.17 -0.55 8.46 8.32 1lywG1 SER 43 HA 0.12 0.16 0.86 -0.75 4.49 4.88 1lywG1 SER 43 HB2 -0.09 0.07 0.09 -0.04 3.95 3.97 1lywG1 SER 43 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 1lywG1 ILE 44 H 0.03 0.54 0.19 -0.55 8.25 8.46 1lywG1 ILE 44 HA -0.02 0.12 0.35 -0.75 4.18 3.87 1lywG1 ILE 44 HB -0.12 0.19 -0.10 -0.04 1.89 1.82 1lywG1 ILE 44 HG12 -0.04 0.03 -0.14 -0.04 1.49 1.30 1lywG1 ILE 44 HG13 -0.11 -0.02 -0.06 -0.04 1.21 0.98 1lywG1 ILE 44 HG23 -0.50 -0.02 -0.09 -0.04 0.93 0.27 1lywG1 ILE 44 HD13 -0.08 0.01 0.06 -0.04 0.88 0.83 1lywG1 HIS 45 H 0.03 -0.03 -0.51 -0.55 8.41 7.35 1lywG1 HIS 45 HA 0.04 0.19 0.41 -0.75 4.63 4.52 1lywG1 HIS 45 HB2 0.11 -0.05 0.07 -0.04 3.26 3.35 1lywG1 HIS 45 HB3 0.08 0.04 0.09 -0.04 3.20 3.37 1lywG1 HIS 45 HD2 0.03 0.06 -0.06 -0.04 6.97 6.96 1lywG1 HIS 45 HE1 -0.00 -0.06 0.00 -0.04 7.75 7.65 1lywG1 CYS 46 H 0.04 0.45 -0.68 -0.55 8.50 7.76 1lywG1 CYS 46 HA 0.05 -0.03 0.47 -0.75 4.58 4.32 1lywG1 CYS 46 HB2 0.06 -0.04 0.11 -0.04 2.97 3.06 1lywG1 CYS 46 HB3 0.06 0.20 0.10 -0.04 2.97 3.29 1lywG1 LYS 47 H 0.03 0.13 0.20 -0.55 8.42 8.23 1lywG1 LYS 47 HA 0.05 0.19 0.54 -0.75 4.32 4.34 1lywG1 LYS 47 HB2 0.02 -0.01 0.19 -0.04 1.87 2.03 1lywG1 LYS 47 HB3 0.03 0.06 0.12 -0.04 1.79 1.96 1lywG1 LYS 47 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1lywG1 LYS 47 HG3 -0.00 -0.00 -0.07 -0.04 1.46 1.35 1lywG1 LYS 47 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.61 1lywG1 LYS 47 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 1lywG1 LYS 47 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1lywG1 LYS 47 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1lywG1 LEU 48 H 0.03 0.17 -0.75 -0.55 8.37 7.28 1lywG1 LEU 48 HA 0.02 0.10 0.57 -0.75 4.35 4.29 1lywG1 LEU 48 HB2 0.01 -0.08 -0.17 -0.04 1.64 1.36 1lywG1 LEU 48 HB3 0.02 -0.03 -0.19 -0.04 1.64 1.40 1lywG1 LEU 48 HG 0.00 0.02 -0.14 -0.04 1.64 1.48 1lywG1 LEU 48 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 1lywG1 LEU 48 HD23 0.01 0.09 0.18 -0.04 0.89 1.13 1lywG1 LEU 49 H 0.03 0.18 0.05 -0.55 8.37 8.08 1lywG1 LEU 49 HA 0.07 0.09 0.63 -0.75 4.35 4.39 1lywG1 LEU 49 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1lywG1 LEU 49 HB3 0.03 -0.01 0.21 -0.04 1.64 1.83 1lywG1 LEU 49 HG 0.07 -0.03 -0.18 -0.04 1.64 1.45 1lywG1 LEU 49 HD13 0.17 0.01 0.04 -0.04 0.93 1.10 1lywG1 LEU 49 HD23 0.07 0.01 -0.00 -0.04 0.89 0.92 1lywG1 ASP 50 H 0.07 0.30 0.35 -0.55 8.40 8.57 1lywG1 ASP 50 HA 0.02 0.23 0.73 -0.75 4.63 4.86 1lywG1 ASP 50 HB2 0.02 -0.07 0.13 -0.04 2.71 2.75 1lywG1 ASP 50 HB3 0.02 0.11 -0.12 -0.04 2.70 2.67 1lywG1 ILE 51 H 0.01 0.22 0.12 -0.55 8.25 8.05 1lywG1 ILE 51 HA 0.09 0.10 0.39 -0.75 4.18 4.00 1lywG1 ILE 51 HB -0.01 0.05 0.16 -0.04 1.89 2.04 1lywG1 ILE 51 HG12 0.03 0.03 -0.05 -0.04 1.49 1.46 1lywG1 ILE 51 HG13 0.02 0.01 0.07 -0.04 1.21 1.27 1lywG1 ILE 51 HG23 0.01 0.03 0.08 -0.04 0.93 1.00 1lywG1 ILE 51 HD13 -0.01 0.02 0.02 -0.04 0.88 0.86 1lywG1 ALA 52 H 0.02 0.06 -0.17 -0.55 8.40 7.76 1lywG1 ALA 52 HA -0.23 0.07 0.19 -0.75 4.34 3.62 1lywG1 ALA 52 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1lywG1 CYS 53 H 0.07 -0.00 -0.42 -0.55 8.50 7.60 1lywG1 CYS 53 HA 0.11 0.04 0.45 -0.75 4.58 4.43 1lywG1 CYS 53 HB2 0.08 0.00 0.23 -0.04 2.97 3.24 1lywG1 CYS 53 HB3 0.11 -0.07 0.35 -0.04 2.97 3.32 1lywG1 TRP 54 H 0.23 0.51 0.12 -0.55 7.97 8.28 1lywG1 TRP 54 HE1 -0.03 -0.02 -0.06 -0.04 10.20 10.05 1lywG1 TRP 54 HA -0.02 -0.01 0.26 -0.75 4.62 4.09 1lywG1 TRP 54 HB2 -0.03 -0.08 0.03 -0.04 3.23 3.11 1lywG1 TRP 54 HB3 -0.05 -0.02 0.14 -0.04 3.23 3.25 1lywG1 TRP 54 HD1 -0.06 -0.02 -0.09 -0.04 7.22 7.01 1lywG1 TRP 54 HE3 -0.01 -0.02 0.00 -0.04 7.59 7.52 1lywG1 TRP 54 HZ2 -0.01 -0.01 -0.02 -0.04 7.44 7.35 1lywG1 TRP 54 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 1lywG1 TRP 54 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1lywG1 ILE 55 H 0.06 0.49 -0.11 -0.55 8.25 8.13 1lywG1 ILE 55 HA -0.39 0.12 0.68 -0.75 4.18 3.84 1lywG1 ILE 55 HB -0.13 -0.04 -0.01 -0.04 1.89 1.67 1lywG1 ILE 55 HG12 -0.25 0.20 0.02 -0.04 1.49 1.42 1lywG1 ILE 55 HG13 -0.17 -0.08 -0.06 -0.04 1.21 0.86 1lywG1 ILE 55 HG23 0.08 -0.03 0.02 -0.04 0.93 0.96 1lywG1 ILE 55 HD13 0.18 -0.08 -0.03 -0.04 0.88 0.90 1lywG1 HIS 56 H -0.14 0.45 -0.09 -0.55 8.41 8.09 1lywG1 HIS 56 HA -0.19 0.01 0.61 -0.75 4.63 4.31 1lywG1 HIS 56 HB2 0.04 0.13 0.19 -0.04 3.26 3.58 1lywG1 HIS 56 HB3 0.06 -0.02 0.14 -0.04 3.20 3.34 1lywG1 HIS 56 HD2 -0.07 0.01 -0.02 -0.04 6.97 6.84 1lywG1 HIS 56 HE1 0.08 -0.10 0.03 -0.04 7.75 7.72 1lywG1 HIS 57 H 0.06 0.05 0.24 -0.55 8.41 8.21 1lywG1 HIS 57 HA -0.06 0.14 0.72 -0.75 4.63 4.67 1lywG1 HIS 57 HB2 -0.08 -0.10 0.19 -0.04 3.26 3.22 1lywG1 HIS 57 HB3 -0.44 0.05 0.06 -0.04 3.20 2.82 1lywG1 HIS 57 HD2 -0.08 -0.19 0.14 -0.04 6.97 6.80 1lywG1 HIS 57 HE1 -0.10 -0.02 0.02 -0.04 7.75 7.61 1lywG1 LYS 58 H 0.08 0.18 0.12 -0.55 8.42 8.24 1lywG1 LYS 58 HA 0.40 0.28 0.84 -0.75 4.32 5.08 1lywG1 LYS 58 HB2 0.06 -0.01 -0.13 -0.04 1.87 1.75 1lywG1 LYS 58 HB3 0.11 -0.16 -0.75 -0.04 1.79 0.95 1lywG1 LYS 58 HG2 0.09 0.12 -0.28 -0.04 1.46 1.35 1lywG1 LYS 58 HG3 0.17 0.00 -0.45 -0.04 1.46 1.14 1lywG1 LYS 58 HD2 0.11 0.15 -0.35 -0.04 1.69 1.56 1lywG1 LYS 58 HD3 0.07 -0.10 -0.26 -0.04 1.68 1.35 1lywG1 LYS 58 HE2 0.01 -0.09 -0.04 -0.04 2.99 2.82 1lywG1 LYS 58 HE3 0.05 -0.09 -0.06 -0.04 2.99 2.85 1lywG1 TYR 59 H 0.37 0.62 0.13 -0.55 8.29 8.86 1lywG1 TYR 59 HA 0.27 0.13 0.65 -0.75 4.56 4.86 1lywG1 TYR 59 HB2 0.18 0.07 -0.02 -0.04 3.06 3.25 1lywG1 TYR 59 HB3 0.06 0.02 0.13 -0.04 2.98 3.16 1lywG1 TYR 59 HD2 0.10 0.04 -0.09 -0.04 7.15 7.16 1lywG1 TYR 59 HE2 -0.02 0.03 -0.19 -0.04 6.85 6.63 1lywG1 ASN 60 H -0.19 0.31 0.06 -0.55 8.53 8.16 1lywG1 ASN 60 HD21 -0.07 0.02 0.00 -0.04 7.03 6.94 1lywG1 ASN 60 HD22 -0.08 0.09 0.03 -0.04 7.74 7.73 1lywG1 ASN 60 HA -0.26 0.10 0.90 -0.75 4.76 4.75 1lywG1 ASN 60 HB2 -0.12 0.09 -0.04 -0.04 2.88 2.77 1lywG1 ASN 60 HB3 -0.14 0.09 0.19 -0.04 2.79 2.89 1lywG1 SER 61 H -0.64 0.20 -0.06 -0.55 8.46 7.42 1lywG1 SER 61 HA -0.79 0.05 0.20 -0.75 4.49 3.19 1lywG1 SER 61 HB2 -0.71 0.10 -0.10 -0.04 3.95 3.19 1lywG1 SER 61 HB3 -1.55 0.01 0.02 -0.04 3.93 2.37 1lywG1 ASP 62 H -0.19 -0.00 -0.33 -0.55 8.40 7.34 1lywG1 ASP 62 HA -0.02 0.08 0.37 -0.75 4.63 4.31 1lywG1 ASP 62 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 1lywG1 ASP 62 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 1lywG1 LYS 63 H -0.12 0.28 -0.19 -0.55 8.42 7.84 1lywG1 LYS 63 HA -0.02 0.11 0.45 -0.75 4.32 4.10 1lywG1 LYS 63 HB2 -0.06 0.03 0.16 -0.04 1.87 1.96 1lywG1 LYS 63 HB3 -0.03 0.00 0.20 -0.04 1.79 1.92 1lywG1 LYS 63 HG2 -0.07 -0.09 0.05 -0.04 1.46 1.31 1lywG1 LYS 63 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.41 1lywG1 LYS 63 HD2 -0.02 0.04 -0.01 -0.04 1.69 1.66 1lywG1 LYS 63 HD3 -0.03 -0.02 -0.26 -0.04 1.68 1.33 1lywG1 LYS 63 HE2 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1lywG1 LYS 63 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 1lywG1 SER 64 H 0.00 0.61 -0.63 -0.55 8.46 7.89 1lywG1 SER 64 HA 0.08 0.20 0.80 -0.75 4.49 4.81 1lywG1 SER 64 HB2 0.14 0.10 -0.16 -0.04 3.95 3.99 1lywG1 SER 64 HB3 0.13 0.17 0.12 -0.04 3.93 4.31 1lywG1 SER 65 H 0.08 0.49 0.34 -0.55 8.46 8.81 1lywG1 SER 65 HA 0.08 0.21 0.74 -0.75 4.49 4.77 1lywG1 SER 65 HB2 0.04 -0.01 0.11 -0.04 3.95 4.05 1lywG1 SER 65 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1lywG1 THR 66 H 0.11 -0.09 0.04 -0.55 8.28 7.79 1lywG1 THR 66 HA 0.06 0.24 0.75 -0.75 4.39 4.68 1lywG1 THR 66 HB 0.07 -0.06 -0.02 -0.04 4.32 4.27 1lywG1 THR 66 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 1lywG1 TYR 67 H 0.24 -0.02 -0.28 -0.55 8.29 7.68 1lywG1 TYR 67 HA 0.12 0.15 0.49 -0.75 4.56 4.57 1lywG1 TYR 67 HB2 0.24 -0.10 0.09 -0.04 3.06 3.24 1lywG1 TYR 67 HB3 0.10 0.24 0.04 -0.04 2.98 3.32 1lywG1 TYR 67 HD2 0.18 0.12 -0.08 -0.04 7.15 7.33 1lywG1 TYR 67 HE2 0.16 -0.06 -0.05 -0.04 6.85 6.86 1lywG1 VAL 68 H -0.58 0.62 0.24 -0.55 8.24 7.96 1lywG1 VAL 68 HA -0.37 0.11 0.72 -0.75 4.13 3.83 1lywG1 VAL 68 HB -0.15 -0.11 0.08 -0.04 2.12 1.90 1lywG1 VAL 68 HG13 -0.10 0.06 -0.07 -0.04 0.97 0.81 1lywG1 VAL 68 HG23 -0.07 0.07 -0.18 -0.04 0.95 0.72 1lywG1 LYS 69 H -0.37 0.16 0.09 -0.55 8.42 7.74 1lywG1 LYS 69 HA -0.01 -0.05 0.43 -0.75 4.32 3.93 1lywG1 LYS 69 HB2 0.11 0.00 0.09 -0.04 1.87 2.03 1lywG1 LYS 69 HB3 -0.03 0.05 0.08 -0.04 1.79 1.84 1lywG1 LYS 69 HG2 0.01 0.12 -0.40 -0.04 1.46 1.15 1lywG1 LYS 69 HG3 0.07 -0.12 -0.05 -0.04 1.46 1.33 1lywG1 LYS 69 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1lywG1 LYS 69 HD3 0.01 0.03 -0.07 -0.04 1.68 1.60 1lywG1 LYS 69 HE2 -0.02 0.07 -0.09 -0.04 2.99 2.91 1lywG1 LYS 69 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1lywG1 ASN 70 H 0.11 0.02 0.21 -0.55 8.53 8.32 1lywG1 ASN 70 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 1lywG1 ASN 70 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1lywG1 ASN 70 HA 0.02 0.18 0.63 -0.75 4.76 4.83 1lywG1 ASN 70 HB2 0.04 0.12 -0.14 -0.04 2.88 2.86 1lywG1 ASN 70 HB3 0.12 0.03 -0.10 -0.04 2.79 2.80 1lywG1 GLY 71 H 0.18 0.41 0.33 -0.55 8.43 8.80 1lywG1 GLY 71 HA2 0.03 0.03 0.37 -0.51 4.01 3.92 1lywG1 GLY 71 HA3 -0.02 0.09 0.53 -0.51 4.01 4.09 1lywG1 THR 72 H 0.12 0.06 -0.17 -0.55 8.28 7.74 1lywG1 THR 72 HA 0.05 0.14 0.62 -0.75 4.39 4.45 1lywG1 THR 72 HB 0.11 -0.08 0.09 -0.04 4.32 4.39 1lywG1 THR 72 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 1lywG1 SER 73 H 0.05 0.15 0.23 -0.55 8.46 8.35 1lywG1 SER 73 HA 0.02 0.17 0.77 -0.75 4.49 4.70 1lywG1 SER 73 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 1lywG1 SER 73 HB3 -0.06 0.05 0.02 -0.04 3.93 3.90 1lywG1 PHE 74 H -0.38 0.59 0.32 -0.55 8.34 8.32 1lywG1 PHE 74 HA -0.00 0.16 0.87 -0.75 4.62 4.89 1lywG1 PHE 74 HB2 -0.03 -0.01 -0.02 -0.04 3.15 3.05 1lywG1 PHE 74 HB3 -0.01 0.04 -0.17 -0.04 3.06 2.88 1lywG1 PHE 74 HD2 -0.08 0.02 -0.34 -0.04 7.28 6.85 1lywG1 PHE 74 HE2 -0.27 0.08 -0.39 -0.04 7.38 6.75 1lywG1 PHE 74 HZ -0.29 0.04 -0.25 -0.04 7.32 6.78 1lywG1 ASP 75 H 0.11 0.20 -0.00 -0.55 8.40 8.16 1lywG1 ASP 75 HA -0.07 0.24 0.86 -0.75 4.63 4.91 1lywG1 ASP 75 HB2 -0.06 -0.01 -0.12 -0.04 2.71 2.49 1lywG1 ASP 75 HB3 0.00 -0.01 0.16 -0.04 2.70 2.81 1lywG1 ILE 76 H 0.10 0.69 0.16 -0.55 8.25 8.65 1lywG1 ILE 76 HA 0.11 0.13 0.81 -0.75 4.18 4.48 1lywG1 ILE 76 HB 0.05 0.04 0.15 -0.04 1.89 2.09 1lywG1 ILE 76 HG12 0.13 -0.07 -0.13 -0.04 1.49 1.38 1lywG1 ILE 76 HG13 0.08 0.02 -0.04 -0.04 1.21 1.23 1lywG1 ILE 76 HG23 0.33 -0.03 -0.17 -0.04 0.93 1.03 1lywG1 ILE 76 HD13 0.10 0.04 -0.02 -0.04 0.88 0.95 1lywG1 HIS 77 H 0.19 0.20 0.09 -0.55 8.41 8.34 1lywG1 HIS 77 HA 0.06 0.12 0.71 -0.75 4.63 4.77 1lywG1 HIS 77 HB2 0.04 -0.02 0.08 -0.04 3.26 3.33 1lywG1 HIS 77 HB3 0.05 -0.04 0.23 -0.04 3.20 3.40 1lywG1 HIS 77 HD2 0.06 0.15 -0.60 -0.04 6.97 6.54 1lywG1 HIS 77 HE1 0.02 -0.08 -0.03 -0.04 7.75 7.61 1lywG1 TYR 78 H 0.24 0.17 -0.13 -0.55 8.29 8.03 1lywG1 TYR 78 HA 0.10 -0.02 0.27 -0.75 4.56 4.16 1lywG1 TYR 78 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.96 1lywG1 TYR 78 HB3 0.10 -0.04 0.04 -0.04 2.98 3.04 1lywG1 TYR 78 HD2 0.14 -0.03 -0.09 -0.04 7.15 7.13 1lywG1 TYR 78 HE2 0.25 -0.00 -0.06 -0.04 6.85 6.99 1lywG1 GLY 79 H 0.13 0.32 0.49 -0.55 8.43 8.83 1lywG1 GLY 79 HA2 0.04 -0.00 0.42 -0.51 4.01 3.95 1lywG1 GLY 79 HA3 0.07 -0.18 0.47 -0.51 4.01 3.86 1lywG1 SER 80 H 0.10 0.03 0.24 -0.55 8.46 8.28 1lywG1 SER 80 HA 0.11 0.01 0.36 -0.75 4.49 4.22 1lywG1 SER 80 HB2 0.08 0.00 0.03 -0.04 3.95 4.02 1lywG1 SER 80 HB3 0.07 -0.03 0.13 -0.04 3.93 4.06 1lywG1 GLY 81 H 0.13 0.07 0.01 -0.55 8.43 8.09 1lywG1 GLY 81 HA2 0.01 0.12 0.54 -0.51 4.01 4.17 1lywG1 GLY 81 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 1lywG1 SER 82 H -0.12 0.16 0.11 -0.55 8.46 8.07 1lywG1 SER 82 HA -0.10 0.05 1.04 -0.75 4.49 4.71 1lywG1 SER 82 HB2 -0.22 -0.06 -0.00 -0.04 3.95 3.63 1lywG1 SER 82 HB3 -0.20 0.06 -0.18 -0.04 3.93 3.57 1lywG1 LEU 83 H -0.14 0.56 0.30 -0.55 8.37 8.54 1lywG1 LEU 83 HA -0.36 0.11 0.82 -0.75 4.35 4.17 1lywG1 LEU 83 HB2 -0.90 -0.00 0.05 -0.04 1.64 0.75 1lywG1 LEU 83 HB3 -0.42 -0.07 0.16 -0.04 1.64 1.27 1lywG1 LEU 83 HG -0.38 0.03 -0.25 -0.04 1.64 0.99 1lywG1 LEU 83 HD13 -1.26 0.01 -0.01 -0.04 0.93 -0.38 1lywG1 LEU 83 HD23 -1.69 -0.01 -0.10 -0.04 0.89 -0.95 1lywG1 SER 84 H -0.26 0.27 0.17 -0.55 8.46 8.08 1lywG1 SER 84 HA -0.57 0.33 0.88 -0.75 4.49 4.38 1lywG1 SER 84 HB2 -0.27 0.03 0.12 -0.04 3.95 3.80 1lywG1 SER 84 HB3 -0.20 -0.01 -0.04 -0.04 3.93 3.63 1lywG1 GLY 85 H -1.13 0.59 0.34 -0.55 8.43 7.68 1lywG1 GLY 85 HA2 -0.30 0.04 0.31 -0.51 4.01 3.56 1lywG1 GLY 85 HA3 -0.50 0.06 0.58 -0.51 4.01 3.64 1lywG1 TYR 86 H -0.45 0.23 0.21 -0.55 8.29 7.73 1lywG1 TYR 86 HA -0.04 0.23 0.96 -0.75 4.56 4.95 1lywG1 TYR 86 HB2 0.04 -0.04 -0.22 -0.04 3.06 2.80 1lywG1 TYR 86 HB3 -0.06 0.05 -0.28 -0.04 2.98 2.65 1lywG1 TYR 86 HD2 0.03 0.08 -0.22 -0.04 7.15 7.00 1lywG1 TYR 86 HE2 0.06 -0.00 -0.04 -0.04 6.85 6.82 1lywG1 LEU 87 H 0.30 0.57 0.22 -0.55 8.37 8.92 1lywG1 LEU 87 HA 0.21 0.17 0.82 -0.75 4.35 4.80 1lywG1 LEU 87 HB2 0.16 -0.17 0.14 -0.04 1.64 1.73 1lywG1 LEU 87 HB3 0.12 0.09 0.06 -0.04 1.64 1.86 1lywG1 LEU 87 HG 0.24 0.10 -0.05 -0.04 1.64 1.89 1lywG1 LEU 87 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 1lywG1 LEU 87 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 1lywG1 SER 88 H 0.14 0.32 0.26 -0.55 8.46 8.63 1lywG1 SER 88 HA 0.30 0.02 0.75 -0.75 4.49 4.81 1lywG1 SER 88 HB2 0.26 0.02 -0.03 -0.04 3.95 4.15 1lywG1 SER 88 HB3 0.77 0.05 0.03 -0.04 3.93 4.74 1lywG1 GLN 89 H 0.10 0.39 0.22 -0.55 8.47 8.64 1lywG1 GLN 89 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 1lywG1 GLN 89 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1lywG1 GLN 89 HA 0.04 0.16 0.85 -0.75 4.36 4.65 1lywG1 GLN 89 HB2 -0.00 -0.02 -0.03 -0.04 2.15 2.06 1lywG1 GLN 89 HB3 -0.07 0.11 0.15 -0.04 2.02 2.17 1lywG1 GLN 89 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1lywG1 GLN 89 HG3 0.00 -0.01 0.10 -0.04 2.39 2.45 1lywG1 ASP 90 H 0.03 0.38 0.17 -0.55 8.40 8.43 1lywG1 ASP 90 HA 0.10 0.18 0.13 -0.75 4.63 4.28 1lywG1 ASP 90 HB2 0.29 0.13 -0.38 -0.04 2.71 2.71 1lywG1 ASP 90 HB3 0.01 0.03 -0.26 -0.04 2.70 2.43 1lywG1 THR 91 H 0.08 0.05 0.05 -0.55 8.28 7.91 1lywG1 THR 91 HA 0.02 0.18 0.86 -0.75 4.39 4.69 1lywG1 THR 91 HB 0.05 -0.10 0.05 -0.04 4.32 4.28 1lywG1 THR 91 HG23 0.03 0.03 -0.22 -0.04 1.22 1.01 1lywG1 VAL 92 H 0.00 0.17 0.20 -0.55 8.24 8.07 1lywG1 VAL 92 HA 0.01 0.43 1.03 -0.75 4.13 4.85 1lywG1 VAL 92 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 1lywG1 VAL 92 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1lywG1 VAL 92 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.74 1lywG1 SER 93 H 0.03 0.58 0.40 -0.55 8.46 8.93 1lywG1 SER 93 HA 0.01 0.13 0.83 -0.75 4.49 4.71 1lywG1 SER 93 HB2 0.02 0.23 -0.02 -0.04 3.95 4.14 1lywG1 SER 93 HB3 0.02 -0.00 0.01 -0.04 3.93 3.92 1lywG1 VAL 94 H 0.01 0.22 0.14 -0.55 8.24 8.05 1lywG1 VAL 94 HA 0.05 0.03 0.93 -0.75 4.13 4.38 1lywG1 VAL 94 HB 0.01 0.01 0.03 -0.04 2.12 2.12 1lywG1 VAL 94 HG13 0.07 0.00 -0.10 -0.04 0.97 0.90 1lywG1 VAL 94 HG23 -0.01 -0.01 -0.00 -0.04 0.95 0.88 1lywG1 PRO 95 HA 0.06 0.30 0.44 -0.51 4.44 4.73 1lywG1 PRO 95 HB2 0.03 -0.17 0.16 -0.04 2.28 2.26 1lywG1 PRO 95 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 1lywG1 PRO 95 HG2 0.01 -0.05 -0.15 -0.04 2.03 1.80 1lywG1 PRO 95 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 1lywG1 PRO 95 HD2 0.01 0.19 0.40 -0.04 3.68 4.23 1lywG1 PRO 95 HD3 0.01 0.06 0.11 -0.04 3.65 3.79 1lywG1 CYS 96 H 0.02 0.16 -0.07 -0.55 8.50 8.07 1lywG1 CYS 96 HA 0.02 0.11 0.32 -0.75 4.58 4.29 1lywG1 CYS 96 HB2 0.01 -0.04 -0.03 -0.04 2.97 2.87 1lywG1 CYS 96 HB3 -0.00 0.02 0.11 -0.04 2.97 3.06 1lywG1 GLN 97 H 0.02 0.59 -1.18 -0.55 8.47 7.34 1lywG1 GLN 97 HA 0.01 0.14 0.22 -0.75 4.36 3.97