============================================================================= 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 0.840 152.775 4.339 88.718 -99.200 -91.000 TYR 13 0.840 164.083 1.062 84.155 -99.200 -91.000 TYR 14 0.840 164.223 7.042 91.053 -99.200 -91.000 PHE 26 1.000 157.888 19.853 89.570 -99.200 -91.000 PHE 30 1.000 162.461 9.575 83.546 -99.200 -91.000 TRP 38 1.040 150.198 12.265 87.276 -99.200 -91.000 TRP6 38 1.020 150.693 12.366 89.589 -99.200 -91.000 HIS 43 0.900 147.138 26.832 93.579 -99.200 -91.000 TRP 52 1.040 156.243 17.060 105.393 -99.200 -91.000 TRP6 52 1.020 156.363 19.150 106.477 -99.200 -91.000 HIS 54 0.900 154.997 13.030 96.892 -99.200 -91.000 HIS 55 0.900 160.890 18.147 95.121 -99.200 -91.000 TYR 57 0.840 153.599 24.337 87.258 -99.200 -91.000 TYR 65 0.840 150.286 28.733 84.148 -99.200 -91.000 PHE 72 1.000 144.053 15.803 85.921 -99.200 -91.000 HIS 75 0.900 138.354 5.111 91.686 -99.200 -91.000 TYR 76 0.840 146.945 7.018 88.370 -99.200 -91.000 TYR 84 0.840 144.547 23.519 88.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lywA1 ILE 3 HA -0.02 -0.02 0.21 -0.75 4.18 3.60 1lywA1 ILE 3 HB -0.01 -0.01 0.10 -0.04 1.89 1.93 1lywA1 ILE 3 HG12 -0.00 0.01 0.02 -0.04 1.49 1.48 1lywA1 ILE 3 HG13 -0.01 -0.01 0.02 -0.04 1.21 1.17 1lywA1 ILE 3 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1lywA1 ILE 3 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.87 1lywA1 PRO 4 HA -0.04 0.09 0.75 -0.51 4.44 4.73 1lywA1 PRO 4 HB2 -0.03 -0.11 0.04 -0.04 2.28 2.14 1lywA1 PRO 4 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1lywA1 PRO 4 HG2 -0.03 -0.09 0.16 -0.04 2.03 2.03 1lywA1 PRO 4 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1lywA1 PRO 4 HD2 -0.02 0.10 0.20 -0.04 3.68 3.91 1lywA1 PRO 4 HD3 -0.02 0.20 0.11 -0.04 3.65 3.89 1lywA1 GLU 5 H -0.08 0.20 0.17 -0.55 8.60 8.34 1lywA1 GLU 5 HA -0.18 0.10 0.20 -0.75 4.29 3.66 1lywA1 GLU 5 HB2 -0.12 -0.05 -0.04 -0.04 2.09 1.84 1lywA1 GLU 5 HB3 -0.19 0.06 0.03 -0.04 1.99 1.84 1lywA1 GLU 5 HG2 -0.86 -0.00 -0.06 -0.04 2.34 1.37 1lywA1 GLU 5 HG3 -0.31 0.08 -0.02 -0.04 2.34 2.05 1lywA1 VAL 6 H -0.05 0.03 -0.71 -0.55 8.24 6.95 1lywA1 VAL 6 HA -0.03 0.11 0.43 -0.75 4.13 3.88 1lywA1 VAL 6 HB -0.03 0.01 0.00 -0.04 2.12 2.07 1lywA1 VAL 6 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 1lywA1 VAL 6 HG23 -0.01 -0.02 -0.01 -0.04 0.95 0.87 1lywA1 LEU 7 H -0.06 0.28 -0.06 -0.55 8.37 7.98 1lywA1 LEU 7 HA -0.05 0.09 0.42 -0.75 4.35 4.06 1lywA1 LEU 7 HB2 -0.06 0.07 -0.02 -0.04 1.64 1.59 1lywA1 LEU 7 HB3 -0.04 -0.03 0.09 -0.04 1.64 1.63 1lywA1 LEU 7 HG -0.04 -0.05 0.09 -0.04 1.64 1.60 1lywA1 LEU 7 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 1lywA1 LEU 7 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1lywA1 LYS 8 H -0.16 0.12 -0.85 -0.55 8.42 6.97 1lywA1 LYS 8 HA -0.25 -0.02 0.49 -0.75 4.32 3.80 1lywA1 LYS 8 HB2 -0.40 0.26 0.03 -0.04 1.87 1.72 1lywA1 LYS 8 HB3 -1.25 -0.07 -0.21 -0.04 1.79 0.22 1lywA1 LYS 8 HG2 -0.22 0.04 -0.20 -0.04 1.46 1.04 1lywA1 LYS 8 HG3 -0.33 -0.01 -0.12 -0.04 1.46 0.96 1lywA1 LYS 8 HD2 -0.59 -0.06 -0.08 -0.04 1.69 0.92 1lywA1 LYS 8 HD3 -0.22 0.00 -0.04 -0.04 1.68 1.38 1lywA1 LYS 8 HE2 -0.05 0.08 -0.14 -0.04 2.99 2.84 1lywA1 LYS 8 HE3 0.06 0.00 -0.13 -0.04 2.99 2.88 1lywA1 ASN 9 H -0.20 0.07 0.10 -0.55 8.53 7.95 1lywA1 ASN 9 HD21 0.01 0.18 -0.14 -0.04 7.03 7.04 1lywA1 ASN 9 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.65 1lywA1 ASN 9 HA -0.04 0.17 0.31 -0.75 4.76 4.45 1lywA1 ASN 9 HB2 -0.00 0.10 0.14 -0.04 2.88 3.08 1lywA1 ASN 9 HB3 0.07 -0.29 0.19 -0.04 2.79 2.72 1lywA1 TYR 10 H 0.26 0.07 0.05 -0.55 8.29 8.13 1lywA1 TYR 10 HA 0.01 -0.01 0.35 -0.75 4.56 4.15 1lywA1 TYR 10 HB2 0.06 0.35 -0.24 -0.04 3.06 3.20 1lywA1 TYR 10 HB3 0.08 0.00 0.03 -0.04 2.98 3.04 1lywA1 TYR 10 HD2 0.11 -0.03 -0.05 -0.04 7.15 7.14 1lywA1 TYR 10 HE2 0.09 -0.01 -0.07 -0.04 6.85 6.81 1lywA1 MET 11 H 0.10 0.36 -0.81 -0.55 8.47 7.57 1lywA1 MET 11 HA 0.07 0.19 0.85 -0.75 4.52 4.88 1lywA1 MET 11 HB2 0.05 0.08 0.06 -0.04 2.15 2.30 1lywA1 MET 11 HB3 0.04 -0.01 -0.04 -0.04 2.03 1.97 1lywA1 MET 11 HG2 0.09 0.05 -0.03 -0.04 2.63 2.69 1lywA1 MET 11 HG3 0.05 -0.01 0.02 -0.04 2.56 2.58 1lywA1 MET 11 HE3 0.03 -0.01 0.02 -0.04 2.10 2.11 1lywA1 ASP 12 H 0.06 -0.08 -0.22 -0.55 8.40 7.61 1lywA1 ASP 12 HA 0.03 0.24 0.44 -0.75 4.63 4.58 1lywA1 ASP 12 HB2 0.02 0.08 -0.15 -0.04 2.71 2.62 1lywA1 ASP 12 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 1lywA1 ALA 13 H 0.07 0.11 -0.23 -0.55 8.40 7.81 1lywA1 ALA 13 HA 0.07 -0.01 0.43 -0.75 4.34 4.08 1lywA1 ALA 13 HB3 0.15 -0.02 0.03 -0.04 1.41 1.53 1lywA1 GLN 14 H -0.03 0.06 0.21 -0.55 8.47 8.16 1lywA1 GLN 14 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.85 1lywA1 GLN 14 HE22 -0.02 0.25 -0.06 -0.04 7.69 7.81 1lywA1 GLN 14 HA -0.07 0.24 0.79 -0.75 4.36 4.57 1lywA1 GLN 14 HB2 -0.56 -0.05 0.11 -0.04 2.15 1.61 1lywA1 GLN 14 HB3 -0.55 0.02 0.08 -0.04 2.02 1.53 1lywA1 GLN 14 HG2 -0.09 0.01 0.05 -0.04 2.40 2.32 1lywA1 GLN 14 HG3 -0.16 -0.01 0.04 -0.04 2.39 2.22 1lywA1 TYR 15 H 0.05 -0.01 -0.01 -0.55 8.29 7.77 1lywA1 TYR 15 HA 0.01 0.27 1.09 -0.75 4.56 5.18 1lywA1 TYR 15 HB2 0.14 0.05 0.27 -0.04 3.06 3.48 1lywA1 TYR 15 HB3 0.18 0.03 0.09 -0.04 2.98 3.23 1lywA1 TYR 15 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 1lywA1 TYR 15 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 1lywA1 TYR 16 H -0.16 0.37 0.11 -0.55 8.29 8.06 1lywA1 TYR 16 HA -0.38 0.11 1.03 -0.75 4.56 4.58 1lywA1 TYR 16 HB2 -0.19 0.11 -0.01 -0.04 3.06 2.93 1lywA1 TYR 16 HB3 -0.11 -0.11 -0.28 -0.04 2.98 2.45 1lywA1 TYR 16 HD2 -0.02 -0.04 -0.37 -0.04 7.15 6.68 1lywA1 TYR 16 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.75 1lywA1 GLY 17 H -0.20 0.54 0.37 -0.55 8.43 8.59 1lywA1 GLY 17 HA2 0.21 0.08 0.49 -0.51 4.01 4.29 1lywA1 GLY 17 HA3 0.47 0.08 0.37 -0.51 4.01 4.41 1lywA1 GLU 18 H 0.16 0.15 0.21 -0.55 8.60 8.58 1lywA1 GLU 18 HA 0.08 0.33 1.03 -0.75 4.29 4.97 1lywA1 GLU 18 HB2 0.08 0.01 0.04 -0.04 2.09 2.18 1lywA1 GLU 18 HB3 0.07 -0.04 0.17 -0.04 1.99 2.15 1lywA1 GLU 18 HG2 0.04 -0.06 -0.01 -0.04 2.34 2.27 1lywA1 GLU 18 HG3 0.05 0.06 0.00 -0.04 2.34 2.41 1lywA1 ILE 19 H 0.10 0.57 0.45 -0.55 8.25 8.82 1lywA1 ILE 19 HA 0.09 0.14 0.84 -0.75 4.18 4.50 1lywA1 ILE 19 HB 0.09 0.02 0.08 -0.04 1.89 2.03 1lywA1 ILE 19 HG12 0.06 0.05 -0.01 -0.04 1.49 1.55 1lywA1 ILE 19 HG13 0.16 -0.00 -0.40 -0.04 1.21 0.92 1lywA1 ILE 19 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.86 1lywA1 ILE 19 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 1lywA1 GLY 20 H 0.08 0.53 0.30 -0.55 8.43 8.80 1lywA1 GLY 20 HA2 0.12 0.38 0.99 -0.51 4.01 5.00 1lywA1 GLY 20 HA3 0.06 0.02 0.28 -0.51 4.01 3.86 1lywA1 ILE 21 H 0.26 0.52 0.35 -0.55 8.25 8.82 1lywA1 ILE 21 HA 0.05 0.23 0.84 -0.75 4.18 4.55 1lywA1 ILE 21 HB 0.17 0.01 0.06 -0.04 1.89 2.08 1lywA1 ILE 21 HG12 -0.10 0.02 -0.13 -0.04 1.49 1.23 1lywA1 ILE 21 HG13 0.05 -0.05 -0.51 -0.04 1.21 0.66 1lywA1 ILE 21 HG23 -0.32 -0.01 -0.16 -0.04 0.93 0.40 1lywA1 ILE 21 HD13 -0.54 -0.00 -0.18 -0.04 0.88 0.12 1lywA1 GLY 22 H 0.09 0.34 0.12 -0.55 8.43 8.43 1lywA1 GLY 22 HA2 0.18 -0.15 0.33 -0.51 4.01 3.86 1lywA1 GLY 22 HA3 0.23 0.24 0.45 -0.51 4.01 4.41 1lywA1 THR 23 H 0.11 0.01 0.10 -0.55 8.28 7.96 1lywA1 THR 23 HA 0.05 0.14 0.58 -0.75 4.39 4.41 1lywA1 THR 23 HB 0.06 -0.16 0.17 -0.04 4.32 4.34 1lywA1 THR 23 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 1lywA1 PRO 24 HA 0.02 0.06 0.34 -0.51 4.44 4.35 1lywA1 PRO 24 HB2 -0.01 0.14 0.02 -0.04 2.28 2.39 1lywA1 PRO 24 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1lywA1 PRO 24 HG2 0.00 0.10 0.03 -0.04 2.03 2.12 1lywA1 PRO 24 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.05 1lywA1 PRO 24 HD2 0.02 0.19 0.29 -0.04 3.68 4.14 1lywA1 PRO 24 HD3 0.01 0.03 0.26 -0.04 3.65 3.92 1lywA1 PRO 25 HA 0.06 0.23 0.22 -0.51 4.44 4.44 1lywA1 PRO 25 HB2 -0.01 -0.05 -0.06 -0.04 2.28 2.12 1lywA1 PRO 25 HB3 0.03 -0.07 -0.02 -0.04 2.02 1.92 1lywA1 PRO 25 HG2 0.01 0.06 0.04 -0.04 2.03 2.09 1lywA1 PRO 25 HG3 0.03 0.13 0.04 -0.04 2.03 2.19 1lywA1 PRO 25 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 1lywA1 PRO 25 HD3 0.02 0.02 0.20 -0.04 3.65 3.84 1lywA1 GLN 26 H 0.08 0.44 0.30 -0.55 8.47 8.74 1lywA1 GLN 26 HE21 -0.12 0.09 0.12 -0.04 6.97 7.01 1lywA1 GLN 26 HE22 0.13 0.09 -0.02 -0.04 7.69 7.85 1lywA1 GLN 26 HA -0.18 0.11 0.82 -0.75 4.36 4.36 1lywA1 GLN 26 HB2 0.20 -0.03 0.23 -0.04 2.15 2.50 1lywA1 GLN 26 HB3 -0.29 0.01 0.05 -0.04 2.02 1.76 1lywA1 GLN 26 HG2 -0.04 0.02 0.00 -0.04 2.40 2.33 1lywA1 GLN 26 HG3 0.09 0.20 -0.03 -0.04 2.39 2.60 1lywA1 CYS 27 H -0.35 0.15 0.09 -0.55 8.50 7.84 1lywA1 CYS 27 HA -0.18 0.30 0.91 -0.75 4.58 4.86 1lywA1 CYS 27 HB2 -0.24 0.01 0.07 -0.04 2.97 2.76 1lywA1 CYS 27 HB3 -0.09 -0.03 0.02 -0.04 2.97 2.82 1lywA1 PHE 28 H 0.06 0.49 0.37 -0.55 8.34 8.71 1lywA1 PHE 28 HA 0.17 0.13 0.80 -0.75 4.62 4.97 1lywA1 PHE 28 HB2 -0.07 -0.06 -0.08 -0.04 3.15 2.90 1lywA1 PHE 28 HB3 -0.06 0.06 -0.04 -0.04 3.06 2.98 1lywA1 PHE 28 HD2 0.02 0.02 -0.14 -0.04 7.28 7.14 1lywA1 PHE 28 HE2 0.04 -0.08 -0.36 -0.04 7.38 6.94 1lywA1 PHE 28 HZ 0.20 -0.11 -0.19 -0.04 7.32 7.18 1lywA1 THR 29 H 0.09 0.19 0.16 -0.55 8.28 8.17 1lywA1 THR 29 HA 0.00 0.23 0.89 -0.75 4.39 4.77 1lywA1 THR 29 HB 0.03 -0.03 -0.03 -0.04 4.32 4.26 1lywA1 THR 29 HG23 -0.04 0.00 0.07 -0.04 1.22 1.21 1lywA1 VAL 30 H -0.21 0.52 0.33 -0.55 8.24 8.33 1lywA1 VAL 30 HA -0.34 0.21 0.89 -0.75 4.13 4.14 1lywA1 VAL 30 HB -0.41 -0.00 0.03 -0.04 2.12 1.69 1lywA1 VAL 30 HG13 -0.31 0.00 -0.21 -0.04 0.97 0.41 1lywA1 VAL 30 HG23 -0.34 0.00 -0.16 -0.04 0.95 0.40 1lywA1 VAL 31 H -0.39 0.18 0.13 -0.55 8.24 7.62 1lywA1 VAL 31 HA -0.18 0.14 0.68 -0.75 4.13 4.02 1lywA1 VAL 31 HB -0.20 -0.01 0.11 -0.04 2.12 1.98 1lywA1 VAL 31 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.89 1lywA1 VAL 31 HG23 -0.19 0.01 -0.04 -0.04 0.95 0.69 1lywA1 PHE 32 H -0.17 0.59 0.43 -0.55 8.34 8.64 1lywA1 PHE 32 HA 0.00 0.01 0.50 -0.75 4.62 4.38 1lywA1 PHE 32 HB2 0.08 0.06 0.16 -0.04 3.15 3.41 1lywA1 PHE 32 HB3 0.01 -0.02 -0.01 -0.04 3.06 2.99 1lywA1 PHE 32 HD2 0.03 -0.01 -0.27 -0.04 7.28 6.99 1lywA1 PHE 32 HE2 0.01 0.04 -0.42 -0.04 7.38 6.97 1lywA1 PHE 32 HZ 0.02 -0.01 -0.25 -0.04 7.32 7.05 1lywA1 ASP 33 H 0.12 0.24 0.18 -0.55 8.40 8.39 1lywA1 ASP 33 HA 0.15 0.11 0.86 -0.75 4.63 4.99 1lywA1 ASP 33 HB2 0.12 0.09 -0.13 -0.04 2.71 2.75 1lywA1 ASP 33 HB3 0.09 0.07 0.20 -0.04 2.70 3.01 1lywA1 THR 34 H 0.08 0.21 0.12 -0.55 8.28 8.14 1lywA1 THR 34 HA 0.04 0.16 0.28 -0.75 4.39 4.12 1lywA1 THR 34 HB 0.01 0.04 0.18 -0.04 4.32 4.50 1lywA1 THR 34 HG23 -0.01 0.01 0.01 -0.04 1.22 1.19 1lywA1 GLY 35 H 0.07 0.01 -0.68 -0.55 8.43 7.29 1lywA1 GLY 35 HA2 0.03 0.23 0.81 -0.51 4.01 4.57 1lywA1 GLY 35 HA3 0.04 -0.04 0.25 -0.51 4.01 3.74 1lywA1 SER 36 H 0.07 0.48 0.01 -0.55 8.46 8.46 1lywA1 SER 36 HA 0.06 0.15 0.72 -0.75 4.49 4.67 1lywA1 SER 36 HB2 0.12 -0.11 0.10 -0.04 3.95 4.01 1lywA1 SER 36 HB3 0.12 0.06 -0.05 -0.04 3.93 4.02 1lywA1 SER 37 H 0.06 0.10 0.12 -0.55 8.46 8.19 1lywA1 SER 37 HA 0.03 0.26 0.86 -0.75 4.49 4.89 1lywA1 SER 37 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1lywA1 SER 37 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 1lywA1 ASN 38 H 0.06 0.11 0.05 -0.55 8.53 8.20 1lywA1 ASN 38 HD21 -0.01 0.00 -0.09 -0.04 7.03 6.89 1lywA1 ASN 38 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.74 1lywA1 ASN 38 HA 0.02 0.25 1.02 -0.75 4.76 5.29 1lywA1 ASN 38 HB2 0.11 -0.03 -0.03 -0.04 2.88 2.88 1lywA1 ASN 38 HB3 0.03 0.08 -0.03 -0.04 2.79 2.83 1lywA1 LEU 39 H 0.01 0.20 0.14 -0.55 8.37 8.18 1lywA1 LEU 39 HA -0.12 0.17 0.82 -0.75 4.35 4.47 1lywA1 LEU 39 HB2 -0.05 0.04 -0.03 -0.04 1.64 1.55 1lywA1 LEU 39 HB3 -0.03 -0.01 0.09 -0.04 1.64 1.65 1lywA1 LEU 39 HG -0.12 -0.01 -0.41 -0.04 1.64 1.06 1lywA1 LEU 39 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.57 1lywA1 LEU 39 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 1lywA1 TRP 40 H -0.39 0.29 0.11 -0.55 7.97 7.43 1lywA1 TRP 40 HE1 -0.14 -0.01 -0.07 -0.04 10.20 9.94 1lywA1 TRP 40 HA -0.13 0.10 0.47 -0.75 4.62 4.30 1lywA1 TRP 40 HB2 -0.04 0.04 0.01 -0.04 3.23 3.20 1lywA1 TRP 40 HB3 -0.11 0.05 -0.20 -0.04 3.23 2.93 1lywA1 TRP 40 HD1 -0.13 -0.02 -0.25 -0.04 7.22 6.78 1lywA1 TRP 40 HE3 -0.13 0.13 -0.63 -0.04 7.59 6.91 1lywA1 TRP 40 HZ2 -0.23 -0.01 -0.05 -0.04 7.44 7.12 1lywA1 TRP 40 HZ3 -0.15 -0.00 -0.20 -0.04 7.13 6.73 1lywA1 TRP 40 HH2 -0.17 0.00 -0.05 -0.04 7.19 6.93 1lywA1 VAL 41 H 0.11 0.23 0.12 -0.55 8.24 8.14 1lywA1 VAL 41 HA -0.29 0.19 0.79 -0.75 4.13 4.06 1lywA1 VAL 41 HB -0.64 0.16 0.04 -0.04 2.12 1.64 1lywA1 VAL 41 HG13 -0.80 -0.01 -0.18 -0.04 0.97 -0.06 1lywA1 VAL 41 HG23 -0.49 -0.03 -0.11 -0.04 0.95 0.27 1lywA1 PRO 42 HA 0.14 0.03 0.48 -0.51 4.44 4.57 1lywA1 PRO 42 HB2 0.15 0.09 -0.10 -0.04 2.28 2.37 1lywA1 PRO 42 HB3 0.15 0.00 0.03 -0.04 2.02 2.16 1lywA1 PRO 42 HG2 0.07 0.06 0.10 -0.04 2.03 2.22 1lywA1 PRO 42 HG3 0.08 -0.03 0.07 -0.04 2.03 2.10 1lywA1 PRO 42 HD2 0.04 0.29 0.29 -0.04 3.68 4.26 1lywA1 PRO 42 HD3 -0.13 0.07 0.26 -0.04 3.65 3.80 1lywA1 SER 43 H 0.02 0.17 0.16 -0.55 8.46 8.27 1lywA1 SER 43 HA 0.02 0.17 0.93 -0.75 4.49 4.86 1lywA1 SER 43 HB2 -0.13 0.07 0.03 -0.04 3.95 3.88 1lywA1 SER 43 HB3 -0.07 0.04 -0.03 -0.04 3.93 3.84 1lywA1 ILE 44 H -0.14 0.56 0.16 -0.55 8.25 8.27 1lywA1 ILE 44 HA -0.05 0.13 0.39 -0.75 4.18 3.90 1lywA1 ILE 44 HB -0.15 0.08 -0.10 -0.04 1.89 1.68 1lywA1 ILE 44 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 1lywA1 ILE 44 HG13 -0.09 0.00 0.01 -0.04 1.21 1.09 1lywA1 ILE 44 HG23 -0.58 -0.01 0.07 -0.04 0.93 0.37 1lywA1 ILE 44 HD13 -0.05 0.02 0.01 -0.04 0.88 0.83 1lywA1 HIS 45 H -0.22 -0.00 -0.30 -0.55 8.41 7.34 1lywA1 HIS 45 HA 0.02 0.17 0.29 -0.75 4.63 4.36 1lywA1 HIS 45 HB2 0.07 -0.04 0.12 -0.04 3.26 3.36 1lywA1 HIS 45 HB3 0.06 0.05 0.10 -0.04 3.20 3.37 1lywA1 HIS 45 HD2 0.02 0.08 -0.09 -0.04 6.97 6.94 1lywA1 HIS 45 HE1 0.01 -0.04 0.02 -0.04 7.75 7.69 1lywA1 CYS 46 H 0.05 0.59 -0.17 -0.55 8.50 8.41 1lywA1 CYS 46 HA 0.03 -0.02 0.49 -0.75 4.58 4.32 1lywA1 CYS 46 HB2 0.04 -0.12 0.12 -0.04 2.97 2.97 1lywA1 CYS 46 HB3 0.05 0.12 0.09 -0.04 2.97 3.19 1lywA1 LYS 47 H 0.01 0.09 0.21 -0.55 8.42 8.18 1lywA1 LYS 47 HA 0.03 0.12 0.45 -0.75 4.32 4.17 1lywA1 LYS 47 HB2 -0.01 -0.07 0.17 -0.04 1.87 1.92 1lywA1 LYS 47 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 1lywA1 LYS 47 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 1lywA1 LYS 47 HG3 -0.01 0.02 0.10 -0.04 1.46 1.53 1lywA1 LYS 47 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1lywA1 LYS 47 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 1lywA1 LYS 47 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1lywA1 LYS 47 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 1lywA1 LEU 48 H 0.02 0.04 -0.06 -0.55 8.37 7.83 1lywA1 LEU 48 HA 0.02 0.29 0.96 -0.75 4.35 4.86 1lywA1 LEU 48 HB2 0.02 -0.09 -0.04 -0.04 1.64 1.48 1lywA1 LEU 48 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 1lywA1 LEU 48 HG 0.00 -0.08 -0.14 -0.04 1.64 1.38 1lywA1 LEU 48 HD13 0.00 0.00 -0.04 -0.04 0.93 0.86 1lywA1 LEU 48 HD23 0.01 0.11 -0.23 -0.04 0.89 0.73 1lywA1 LEU 49 H 0.02 0.21 0.02 -0.55 8.37 8.08 1lywA1 LEU 49 HA 0.07 0.18 0.74 -0.75 4.35 4.58 1lywA1 LEU 49 HB2 0.05 0.06 0.06 -0.04 1.64 1.77 1lywA1 LEU 49 HB3 0.03 -0.02 0.22 -0.04 1.64 1.83 1lywA1 LEU 49 HG 0.05 -0.03 -0.07 -0.04 1.64 1.56 1lywA1 LEU 49 HD13 0.17 0.02 -0.03 -0.04 0.93 1.05 1lywA1 LEU 49 HD23 0.06 0.00 0.01 -0.04 0.89 0.92 1lywA1 ASP 50 H 0.06 0.33 -0.07 -0.55 8.40 8.16 1lywA1 ASP 50 HA -0.00 0.28 0.78 -0.75 4.63 4.94 1lywA1 ASP 50 HB2 0.01 -0.10 0.18 -0.04 2.71 2.76 1lywA1 ASP 50 HB3 0.01 0.11 -0.01 -0.04 2.70 2.77 1lywA1 ILE 51 H -0.00 0.22 0.15 -0.55 8.25 8.06 1lywA1 ILE 51 HA 0.06 0.13 0.41 -0.75 4.18 4.03 1lywA1 ILE 51 HB -0.00 0.01 0.07 -0.04 1.89 1.93 1lywA1 ILE 51 HG12 -0.07 0.06 0.06 -0.04 1.49 1.50 1lywA1 ILE 51 HG13 -0.03 -0.07 0.15 -0.04 1.21 1.21 1lywA1 ILE 51 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 1lywA1 ILE 51 HD13 -0.02 0.02 0.04 -0.04 0.88 0.88 1lywA1 ALA 52 H 0.02 0.03 -0.22 -0.55 8.40 7.69 1lywA1 ALA 52 HA -0.24 0.13 0.39 -0.75 4.34 3.87 1lywA1 ALA 52 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 1lywA1 CYS 53 H 0.07 -0.02 -0.18 -0.55 8.50 7.82 1lywA1 CYS 53 HA 0.10 0.10 0.44 -0.75 4.58 4.47 1lywA1 CYS 53 HB2 0.07 -0.04 0.19 -0.04 2.97 3.15 1lywA1 CYS 53 HB3 0.11 -0.03 0.15 -0.04 2.97 3.15 1lywA1 TRP 54 H 0.22 0.19 -0.38 -0.55 7.97 7.45 1lywA1 TRP 54 HE1 -0.02 -0.02 -0.05 -0.04 10.20 10.07 1lywA1 TRP 54 HA -0.01 0.08 0.50 -0.75 4.62 4.44 1lywA1 TRP 54 HB2 -0.03 -0.02 0.00 -0.04 3.23 3.15 1lywA1 TRP 54 HB3 -0.06 -0.03 0.20 -0.04 3.23 3.30 1lywA1 TRP 54 HD1 -0.05 -0.02 -0.03 -0.04 7.22 7.08 1lywA1 TRP 54 HE3 -0.01 0.01 -0.02 -0.04 7.59 7.53 1lywA1 TRP 54 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1lywA1 TRP 54 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.06 1lywA1 TRP 54 HH2 -0.00 -0.02 -0.01 -0.04 7.19 7.11 1lywA1 ILE 55 H 0.12 0.40 0.09 -0.55 8.25 8.31 1lywA1 ILE 55 HA -0.33 0.12 0.55 -0.75 4.18 3.77 1lywA1 ILE 55 HB -0.09 -0.03 -0.02 -0.04 1.89 1.71 1lywA1 ILE 55 HG12 -0.03 0.33 0.24 -0.04 1.49 2.00 1lywA1 ILE 55 HG13 -0.40 -0.01 -0.00 -0.04 1.21 0.76 1lywA1 ILE 55 HG23 0.12 -0.02 0.03 -0.04 0.93 1.02 1lywA1 ILE 55 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.79 1lywA1 HIS 56 H -0.14 0.22 -0.23 -0.55 8.41 7.71 1lywA1 HIS 56 HA -0.16 0.03 0.58 -0.75 4.63 4.32 1lywA1 HIS 56 HB2 0.03 0.13 0.05 -0.04 3.26 3.44 1lywA1 HIS 56 HB3 0.02 -0.00 0.09 -0.04 3.20 3.27 1lywA1 HIS 56 HD2 0.07 -0.08 0.03 -0.04 6.97 6.93 1lywA1 HIS 56 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 1lywA1 HIS 57 H 0.06 0.07 0.21 -0.55 8.41 8.20 1lywA1 HIS 57 HA 0.02 0.14 0.68 -0.75 4.63 4.72 1lywA1 HIS 57 HB2 0.19 -0.11 0.21 -0.04 3.26 3.51 1lywA1 HIS 57 HB3 -0.07 0.09 0.03 -0.04 3.20 3.20 1lywA1 HIS 57 HD2 -0.07 0.11 -0.10 -0.04 6.97 6.87 1lywA1 HIS 57 HE1 -0.06 -0.07 -0.02 -0.04 7.75 7.55 1lywA1 LYS 58 H 0.16 0.20 0.09 -0.55 8.42 8.32 1lywA1 LYS 58 HA 0.25 0.26 0.72 -0.75 4.32 4.80 1lywA1 LYS 58 HB2 0.05 -0.07 -0.40 -0.04 1.87 1.40 1lywA1 LYS 58 HB3 0.08 -0.07 -0.96 -0.04 1.79 0.81 1lywA1 LYS 58 HG2 0.13 0.01 -0.58 -0.04 1.46 0.98 1lywA1 LYS 58 HG3 0.08 0.03 -0.10 -0.04 1.46 1.43 1lywA1 LYS 58 HD2 0.02 -0.11 -0.02 -0.04 1.69 1.54 1lywA1 LYS 58 HD3 0.07 -0.05 -0.05 -0.04 1.68 1.61 1lywA1 LYS 58 HE2 0.01 -0.13 0.05 -0.04 2.99 2.88 1lywA1 LYS 58 HE3 0.05 -0.06 0.08 -0.04 2.99 3.01 1lywA1 TYR 59 H 0.22 0.80 0.17 -0.55 8.29 8.92 1lywA1 TYR 59 HA 0.30 0.10 0.49 -0.75 4.56 4.70 1lywA1 TYR 59 HB2 -0.13 0.06 0.00 -0.04 3.06 2.95 1lywA1 TYR 59 HB3 -0.06 -0.01 0.11 -0.04 2.98 2.99 1lywA1 TYR 59 HD2 0.08 0.04 -0.11 -0.04 7.15 7.12 1lywA1 TYR 59 HE2 -0.01 0.03 -0.22 -0.04 6.85 6.61 1lywA1 ASN 60 H -0.17 0.31 0.09 -0.55 8.53 8.21 1lywA1 ASN 60 HD21 -0.08 0.01 -0.01 -0.04 7.03 6.91 1lywA1 ASN 60 HD22 -0.09 0.09 0.00 -0.04 7.74 7.70 1lywA1 ASN 60 HA -0.40 0.08 0.90 -0.75 4.76 4.58 1lywA1 ASN 60 HB2 -0.15 0.12 -0.03 -0.04 2.88 2.78 1lywA1 ASN 60 HB3 -0.16 0.08 0.18 -0.04 2.79 2.85 1lywA1 SER 61 H -0.64 0.18 0.03 -0.55 8.46 7.49 1lywA1 SER 61 HA -0.56 0.15 0.46 -0.75 4.49 3.79 1lywA1 SER 61 HB2 -1.48 0.08 -0.05 -0.04 3.95 2.45 1lywA1 SER 61 HB3 -1.19 0.02 -0.01 -0.04 3.93 2.72 1lywA1 ASP 62 H -0.22 0.02 -0.16 -0.55 8.40 7.50 1lywA1 ASP 62 HA -0.02 0.09 0.35 -0.75 4.63 4.29 1lywA1 ASP 62 HB2 -0.08 -0.06 0.05 -0.04 2.71 2.58 1lywA1 ASP 62 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 1lywA1 LYS 63 H -0.12 0.06 -0.65 -0.55 8.42 7.16 1lywA1 LYS 63 HA -0.02 0.15 0.62 -0.75 4.32 4.32 1lywA1 LYS 63 HB2 -0.06 0.07 0.14 -0.04 1.87 1.98 1lywA1 LYS 63 HB3 -0.03 0.02 0.15 -0.04 1.79 1.89 1lywA1 LYS 63 HG2 -0.06 -0.15 -0.14 -0.04 1.46 1.07 1lywA1 LYS 63 HG3 -0.06 0.01 0.00 -0.04 1.46 1.37 1lywA1 LYS 63 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 1lywA1 LYS 63 HD3 -0.02 0.05 -0.09 -0.04 1.68 1.58 1lywA1 LYS 63 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.82 1lywA1 LYS 63 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1lywA1 SER 64 H 0.02 0.43 -0.36 -0.55 8.46 8.00 1lywA1 SER 64 HA 0.07 0.31 0.67 -0.75 4.49 4.78 1lywA1 SER 64 HB2 0.11 0.21 -0.15 -0.04 3.95 4.08 1lywA1 SER 64 HB3 0.12 0.10 0.12 -0.04 3.93 4.23 1lywA1 SER 65 H 0.06 0.79 0.34 -0.55 8.46 9.11 1lywA1 SER 65 HA 0.07 0.13 0.44 -0.75 4.49 4.37 1lywA1 SER 65 HB2 0.04 -0.01 0.13 -0.04 3.95 4.07 1lywA1 SER 65 HB3 0.04 0.03 0.15 -0.04 3.93 4.11 1lywA1 THR 66 H 0.11 -0.06 -0.19 -0.55 8.28 7.58 1lywA1 THR 66 HA 0.06 0.26 0.82 -0.75 4.39 4.78 1lywA1 THR 66 HB 0.07 -0.04 -0.04 -0.04 4.32 4.27 1lywA1 THR 66 HG23 0.04 0.02 -0.06 -0.04 1.22 1.18 1lywA1 TYR 67 H 0.24 0.05 -0.15 -0.55 8.29 7.88 1lywA1 TYR 67 HA 0.11 0.07 0.47 -0.75 4.56 4.46 1lywA1 TYR 67 HB2 0.19 -0.11 0.12 -0.04 3.06 3.23 1lywA1 TYR 67 HB3 0.08 0.25 0.12 -0.04 2.98 3.39 1lywA1 TYR 67 HD2 0.15 0.17 -0.04 -0.04 7.15 7.38 1lywA1 TYR 67 HE2 0.14 -0.05 -0.09 -0.04 6.85 6.81 1lywA1 VAL 68 H -0.25 0.53 0.19 -0.55 8.24 8.16 1lywA1 VAL 68 HA -0.41 0.16 0.94 -0.75 4.13 4.06 1lywA1 VAL 68 HB -0.11 -0.11 0.11 -0.04 2.12 1.97 1lywA1 VAL 68 HG13 -0.10 0.06 -0.01 -0.04 0.97 0.87 1lywA1 VAL 68 HG23 -0.07 0.06 -0.15 -0.04 0.95 0.75 1lywA1 LYS 69 H -0.42 0.16 0.11 -0.55 8.42 7.72 1lywA1 LYS 69 HA -0.00 -0.02 0.48 -0.75 4.32 4.03 1lywA1 LYS 69 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1lywA1 LYS 69 HB3 -0.07 0.03 0.10 -0.04 1.79 1.81 1lywA1 LYS 69 HG2 -0.00 0.06 -0.18 -0.04 1.46 1.29 1lywA1 LYS 69 HG3 0.05 -0.20 -0.06 -0.04 1.46 1.21 1lywA1 LYS 69 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 1lywA1 LYS 69 HD3 0.03 0.02 -0.03 -0.04 1.68 1.66 1lywA1 LYS 69 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1lywA1 LYS 69 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 1lywA1 ASN 70 H 0.11 0.07 0.16 -0.55 8.53 8.32 1lywA1 ASN 70 HD21 0.05 -0.00 -0.03 -0.04 7.03 7.01 1lywA1 ASN 70 HD22 0.04 0.06 -0.03 -0.04 7.74 7.78 1lywA1 ASN 70 HA 0.03 0.17 0.61 -0.75 4.76 4.81 1lywA1 ASN 70 HB2 0.06 0.11 -0.14 -0.04 2.88 2.88 1lywA1 ASN 70 HB3 0.14 0.06 -0.21 -0.04 2.79 2.74 1lywA1 GLY 71 H 0.15 0.47 0.22 -0.55 8.43 8.73 1lywA1 GLY 71 HA2 -0.04 0.03 0.36 -0.51 4.01 3.84 1lywA1 GLY 71 HA3 -0.03 0.12 0.42 -0.51 4.01 4.02 1lywA1 THR 72 H 0.08 0.07 -0.47 -0.55 8.28 7.42 1lywA1 THR 72 HA 0.05 0.05 0.50 -0.75 4.39 4.24 1lywA1 THR 72 HB 0.10 -0.08 0.10 -0.04 4.32 4.40 1lywA1 THR 72 HG23 0.13 0.01 -0.09 -0.04 1.22 1.22 1lywA1 SER 73 H 0.04 0.09 0.35 -0.55 8.46 8.40 1lywA1 SER 73 HA 0.05 0.09 0.94 -0.75 4.49 4.81 1lywA1 SER 73 HB2 -0.02 0.06 0.16 -0.04 3.95 4.11 1lywA1 SER 73 HB3 -0.00 0.03 0.20 -0.04 3.93 4.11 1lywA1 PHE 74 H -0.31 0.68 0.38 -0.55 8.34 8.54 1lywA1 PHE 74 HA 0.01 0.19 0.78 -0.75 4.62 4.84 1lywA1 PHE 74 HB2 -0.01 -0.07 0.04 -0.04 3.15 3.06 1lywA1 PHE 74 HB3 0.01 0.06 -0.23 -0.04 3.06 2.86 1lywA1 PHE 74 HD2 -0.04 0.04 -0.37 -0.04 7.28 6.86 1lywA1 PHE 74 HE2 -0.19 0.07 -0.37 -0.04 7.38 6.85 1lywA1 PHE 74 HZ -0.25 0.03 -0.23 -0.04 7.32 6.83 1lywA1 ASP 75 H 0.25 0.14 -0.00 -0.55 8.40 8.24 1lywA1 ASP 75 HA 0.14 0.26 0.63 -0.75 4.63 4.91 1lywA1 ASP 75 HB2 -0.00 0.14 -0.24 -0.04 2.71 2.57 1lywA1 ASP 75 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 1lywA1 ILE 76 H 0.11 0.42 0.25 -0.55 8.25 8.47 1lywA1 ILE 76 HA 0.09 0.21 0.89 -0.75 4.18 4.62 1lywA1 ILE 76 HB 0.11 0.03 0.01 -0.04 1.89 2.00 1lywA1 ILE 76 HG12 0.08 -0.15 0.00 -0.04 1.49 1.39 1lywA1 ILE 76 HG13 0.18 0.03 -0.05 -0.04 1.21 1.33 1lywA1 ILE 76 HG23 0.03 0.00 -0.02 -0.04 0.93 0.90 1lywA1 ILE 76 HD13 -0.13 0.02 0.05 -0.04 0.88 0.78 1lywA1 HIS 77 H 0.17 0.19 0.09 -0.55 8.41 8.31 1lywA1 HIS 77 HA 0.06 0.13 0.85 -0.75 4.63 4.92 1lywA1 HIS 77 HB2 0.04 -0.04 0.06 -0.04 3.26 3.29 1lywA1 HIS 77 HB3 0.04 -0.05 0.21 -0.04 3.20 3.36 1lywA1 HIS 77 HD2 0.02 -0.08 -0.13 -0.04 6.97 6.74 1lywA1 HIS 77 HE1 0.03 0.20 -0.14 -0.04 7.75 7.79 1lywA1 TYR 78 H 0.11 0.19 -0.08 -0.55 8.29 7.96 1lywA1 TYR 78 HA 0.04 0.00 0.27 -0.75 4.56 4.12 1lywA1 TYR 78 HB2 -0.07 -0.03 -0.00 -0.04 3.06 2.92 1lywA1 TYR 78 HB3 -0.01 -0.06 0.06 -0.04 2.98 2.93 1lywA1 TYR 78 HD2 0.07 -0.02 -0.05 -0.04 7.15 7.10 1lywA1 TYR 78 HE2 0.23 0.01 -0.05 -0.04 6.85 7.00 1lywA1 GLY 79 H 0.10 0.35 0.45 -0.55 8.43 8.79 1lywA1 GLY 79 HA2 0.09 0.02 0.41 -0.51 4.01 4.02 1lywA1 GLY 79 HA3 0.02 -0.13 0.37 -0.51 4.01 3.76 1lywA1 SER 80 H 0.06 0.12 0.29 -0.55 8.46 8.38 1lywA1 SER 80 HA 0.09 0.02 0.35 -0.75 4.49 4.20 1lywA1 SER 80 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.93 1lywA1 SER 80 HB3 0.05 -0.02 0.09 -0.04 3.93 4.02 1lywA1 GLY 81 H -0.01 0.24 -0.17 -0.55 8.43 7.94 1lywA1 GLY 81 HA2 -0.23 0.25 0.82 -0.51 4.01 4.33 1lywA1 GLY 81 HA3 -0.11 -0.06 0.28 -0.51 4.01 3.60 1lywA1 SER 82 H -0.16 0.22 0.11 -0.55 8.46 8.08 1lywA1 SER 82 HA -0.18 0.12 1.00 -0.75 4.49 4.68 1lywA1 SER 82 HB2 -0.09 -0.03 0.04 -0.04 3.95 3.83 1lywA1 SER 82 HB3 -0.05 0.03 -0.16 -0.04 3.93 3.71 1lywA1 LEU 83 H -0.10 0.60 0.29 -0.55 8.37 8.61 1lywA1 LEU 83 HA -0.28 0.13 0.84 -0.75 4.35 4.28 1lywA1 LEU 83 HB2 -0.68 0.02 0.04 -0.04 1.64 0.98 1lywA1 LEU 83 HB3 -0.48 -0.04 0.19 -0.04 1.64 1.27 1lywA1 LEU 83 HG -0.47 -0.01 -0.28 -0.04 1.64 0.83 1lywA1 LEU 83 HD13 -1.48 0.02 -0.08 -0.04 0.93 -0.66 1lywA1 LEU 83 HD23 -1.42 -0.01 -0.06 -0.04 0.89 -0.64 1lywA1 SER 84 H -0.20 0.21 0.14 -0.55 8.46 8.06 1lywA1 SER 84 HA -0.21 0.19 0.93 -0.75 4.49 4.65 1lywA1 SER 84 HB2 -0.18 0.10 0.11 -0.04 3.95 3.95 1lywA1 SER 84 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.79 1lywA1 GLY 85 H -0.94 0.55 0.27 -0.55 8.43 7.76 1lywA1 GLY 85 HA2 -0.36 0.07 0.42 -0.51 4.01 3.63 1lywA1 GLY 85 HA3 -0.62 0.04 0.43 -0.51 4.01 3.35 1lywA1 TYR 86 H -0.58 0.25 0.18 -0.55 8.29 7.59 1lywA1 TYR 86 HA -0.19 0.15 0.85 -0.75 4.56 4.62 1lywA1 TYR 86 HB2 0.01 0.02 -0.07 -0.04 3.06 2.99 1lywA1 TYR 86 HB3 -0.09 0.07 -0.05 -0.04 2.98 2.87 1lywA1 TYR 86 HD2 -0.00 0.08 -0.19 -0.04 7.15 7.00 1lywA1 TYR 86 HE2 0.05 0.00 -0.02 -0.04 6.85 6.84 1lywA1 LEU 87 H 0.28 0.71 0.16 -0.55 8.37 8.98 1lywA1 LEU 87 HA 0.25 0.12 0.65 -0.75 4.35 4.61 1lywA1 LEU 87 HB2 0.17 -0.09 0.10 -0.04 1.64 1.78 1lywA1 LEU 87 HB3 0.14 0.03 0.04 -0.04 1.64 1.81 1lywA1 LEU 87 HG 0.26 0.09 -0.03 -0.04 1.64 1.92 1lywA1 LEU 87 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.96 1lywA1 LEU 87 HD23 0.16 0.00 -0.06 -0.04 0.89 0.95 1lywA1 SER 88 H 0.16 0.32 0.22 -0.55 8.46 8.61 1lywA1 SER 88 HA 0.26 0.01 0.55 -0.75 4.49 4.55 1lywA1 SER 88 HB2 0.28 0.00 -0.10 -0.04 3.95 4.10 1lywA1 SER 88 HB3 0.59 0.07 -0.02 -0.04 3.93 4.53 1lywA1 GLN 89 H 0.15 0.58 0.26 -0.55 8.47 8.90 1lywA1 GLN 89 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1lywA1 GLN 89 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1lywA1 GLN 89 HA 0.07 0.16 0.95 -0.75 4.36 4.78 1lywA1 GLN 89 HB2 0.02 0.00 0.03 -0.04 2.15 2.17 1lywA1 GLN 89 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.09 1lywA1 GLN 89 HG2 0.03 -0.03 0.13 -0.04 2.40 2.49 1lywA1 GLN 89 HG3 0.02 -0.01 0.05 -0.04 2.39 2.41 1lywA1 ASP 90 H 0.05 0.32 0.21 -0.55 8.40 8.44 1lywA1 ASP 90 HA 0.11 0.12 0.14 -0.75 4.63 4.26 1lywA1 ASP 90 HB2 0.23 0.15 -0.33 -0.04 2.71 2.72 1lywA1 ASP 90 HB3 0.04 0.01 -0.14 -0.04 2.70 2.57 1lywA1 THR 91 H 0.08 0.07 0.05 -0.55 8.28 7.94 1lywA1 THR 91 HA 0.03 0.17 0.81 -0.75 4.39 4.65 1lywA1 THR 91 HB 0.05 -0.05 0.02 -0.04 4.32 4.30 1lywA1 THR 91 HG23 0.03 0.03 -0.21 -0.04 1.22 1.03 1lywA1 VAL 92 H 0.02 0.17 0.16 -0.55 8.24 8.04 1lywA1 VAL 92 HA 0.03 0.33 0.91 -0.75 4.13 4.65 1lywA1 VAL 92 HB 0.01 -0.02 0.05 -0.04 2.12 2.12 1lywA1 VAL 92 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 1lywA1 VAL 92 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.82 1lywA1 SER 93 H 0.05 0.65 0.33 -0.55 8.46 8.94 1lywA1 SER 93 HA 0.03 0.16 0.98 -0.75 4.49 4.90 1lywA1 SER 93 HB2 0.04 -0.07 0.05 -0.04 3.95 3.92 1lywA1 SER 93 HB3 0.02 0.09 0.00 -0.04 3.93 4.01 1lywA1 VAL 94 H 0.02 0.22 0.10 -0.55 8.24 8.03 1lywA1 VAL 94 HA 0.05 0.06 1.07 -0.75 4.13 4.56 1lywA1 VAL 94 HB 0.01 0.01 0.09 -0.04 2.12 2.19 1lywA1 VAL 94 HG13 0.06 0.01 -0.00 -0.04 0.97 0.99 1lywA1 VAL 94 HG23 0.04 0.00 -0.23 -0.04 0.95 0.73 1lywA1 PRO 95 HA 0.06 0.22 0.46 -0.51 4.44 4.68 1lywA1 PRO 95 HB2 0.04 -0.09 0.02 -0.04 2.28 2.21 1lywA1 PRO 95 HB3 0.05 0.03 0.12 -0.04 2.02 2.17 1lywA1 PRO 95 HG2 0.02 0.02 -0.25 -0.04 2.03 1.78 1lywA1 PRO 95 HG3 0.02 0.04 -0.01 -0.04 2.03 2.03 1lywA1 PRO 95 HD2 0.01 0.11 0.36 -0.04 3.68 4.12 1lywA1 PRO 95 HD3 0.00 0.06 0.07 -0.04 3.65 3.75 1lywA1 CYS 96 H 0.05 0.13 -0.23 -0.55 8.50 7.89 1lywA1 CYS 96 HA 0.03 0.11 0.26 -0.75 4.58 4.22 1lywA1 CYS 96 HB2 0.03 0.14 -0.48 -0.04 2.97 2.63 1lywA1 CYS 96 HB3 0.00 -0.20 0.02 -0.04 2.97 2.75 1lywA1 GLN 97 H 0.01 0.05 -0.10 -0.55 8.47 7.88 1lywA1 GLN 97 HA -0.01 0.23 0.36 -0.75 4.36 4.19