============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 12 0.900 22.076 22.191 31.588 -99.200 -91.000 TYR 40 0.840 13.405 11.114 22.521 -99.200 -91.000 TYR 53 0.840 11.205 12.725 12.277 -99.200 -91.000 HIS 76 0.900 5.042 3.112 24.506 -99.200 -91.000 TYR 85 0.840 2.985 -2.583 32.981 -99.200 -91.000 TYR 87 0.840 0.548 4.053 33.106 -99.200 -91.000 PHE 90 1.000 0.795 17.388 33.484 -99.200 -91.000 HIS 97 0.900 10.502 1.731 49.174 -99.200 -91.000 TYR 103 0.840 21.089 -7.226 40.600 -99.200 -91.000 TYR 120 0.840 25.203 -6.813 38.927 -99.200 -91.000 TYR 124 0.840 13.214 1.168 47.044 -99.200 -91.000 PHE 151 1.000 5.821 4.496 35.999 -99.200 -91.000 HIS 153 0.900 17.036 6.092 34.298 -99.200 -91.000 HIS 157 0.900 17.073 11.376 34.659 -99.200 -91.000 PHE 163 1.000 23.459 5.264 34.744 -99.200 -91.000 TYR 164 0.840 26.400 8.924 37.222 -99.200 -91.000 PHE 173 1.000 29.772 -5.269 37.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqyA1 MET 1 HA -0.05 -0.06 0.16 -0.75 4.52 3.82 1lqyA1 MET 1 HB2 -0.16 0.04 -0.03 -0.04 2.15 1.96 1lqyA1 MET 1 HB3 -0.11 -0.05 0.02 -0.04 2.03 1.85 1lqyA1 MET 1 HG2 -0.07 -0.04 0.01 -0.04 2.63 2.50 1lqyA1 MET 1 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 1lqyA1 MET 1 HE3 -0.20 0.02 -0.10 -0.04 2.10 1.78 1lqyA1 ILE 2 H 0.05 0.08 0.07 -0.55 8.25 7.90 1lqyA1 ILE 2 HA 0.00 0.05 0.55 -0.75 4.18 4.04 1lqyA1 ILE 2 HB 0.10 -0.04 0.05 -0.04 1.89 1.96 1lqyA1 ILE 2 HG12 -0.05 0.03 -0.04 -0.04 1.49 1.39 1lqyA1 ILE 2 HG13 -0.00 -0.00 -0.02 -0.04 1.21 1.15 1lqyA1 ILE 2 HG23 -0.19 0.00 -0.10 -0.04 0.93 0.60 1lqyA1 ILE 2 HD13 -0.05 0.04 -0.17 -0.04 0.88 0.66 1lqyA1 THR 3 H 0.03 0.13 0.23 -0.55 8.28 8.12 1lqyA1 THR 3 HA 0.21 0.21 0.63 -0.75 4.39 4.70 1lqyA1 THR 3 HB 0.10 0.32 0.24 -0.04 4.32 4.94 1lqyA1 THR 3 HG23 0.05 0.02 -0.16 -0.04 1.22 1.10 1lqyA1 MET 4 H 0.12 0.81 0.35 -0.55 8.47 9.20 1lqyA1 MET 4 HA 0.04 0.03 0.44 -0.75 4.52 4.27 1lqyA1 MET 4 HB2 0.06 0.10 0.17 -0.04 2.15 2.44 1lqyA1 MET 4 HB3 0.04 -0.00 0.05 -0.04 2.03 2.08 1lqyA1 MET 4 HG2 0.12 0.04 0.01 -0.04 2.63 2.76 1lqyA1 MET 4 HG3 0.07 -0.00 -0.11 -0.04 2.56 2.47 1lqyA1 MET 4 HE3 0.04 0.04 0.05 -0.04 2.10 2.18 1lqyA1 LYS 5 H 0.03 0.10 -0.30 -0.55 8.42 7.70 1lqyA1 LYS 5 HA 0.01 0.17 0.53 -0.75 4.32 4.28 1lqyA1 LYS 5 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 1lqyA1 LYS 5 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1lqyA1 LYS 5 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1lqyA1 LYS 5 HG3 0.01 0.05 -0.28 -0.04 1.46 1.19 1lqyA1 LYS 5 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1lqyA1 LYS 5 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1lqyA1 LYS 5 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.92 1lqyA1 LYS 5 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1lqyA1 ASP 6 H -0.01 0.46 -0.34 -0.55 8.40 7.96 1lqyA1 ASP 6 HA -0.03 0.13 0.72 -0.75 4.63 4.69 1lqyA1 ASP 6 HB2 -0.06 0.08 0.12 -0.04 2.71 2.81 1lqyA1 ASP 6 HB3 -0.06 -0.00 0.13 -0.04 2.70 2.72 1lqyA1 ILE 7 H -0.05 0.27 -0.22 -0.55 8.25 7.71 1lqyA1 ILE 7 HA -0.12 0.23 0.72 -0.75 4.18 4.26 1lqyA1 ILE 7 HB -0.04 0.10 0.18 -0.04 1.89 2.09 1lqyA1 ILE 7 HG12 -0.14 0.03 -0.04 -0.04 1.49 1.29 1lqyA1 ILE 7 HG13 -0.15 -0.06 -0.04 -0.04 1.21 0.92 1lqyA1 ILE 7 HG23 -0.07 0.00 -0.19 -0.04 0.93 0.63 1lqyA1 ILE 7 HD13 -0.32 -0.01 -0.17 -0.04 0.88 0.34 1lqyA1 ILE 8 H -0.13 0.55 0.35 -0.55 8.25 8.48 1lqyA1 ILE 8 HA -0.04 0.10 0.66 -0.75 4.18 4.14 1lqyA1 ILE 8 HB -0.22 -0.08 0.11 -0.04 1.89 1.66 1lqyA1 ILE 8 HG12 -0.18 0.16 0.14 -0.04 1.49 1.57 1lqyA1 ILE 8 HG13 -0.13 -0.05 -0.23 -0.04 1.21 0.77 1lqyA1 ILE 8 HG23 -0.27 0.03 -0.06 -0.04 0.93 0.58 1lqyA1 ILE 8 HD13 -0.47 -0.01 -0.01 -0.04 0.88 0.34 1lqyA1 LYS 9 H 0.04 0.09 0.19 -0.55 8.42 8.18 1lqyA1 LYS 9 HA 0.04 0.21 1.04 -0.75 4.32 4.86 1lqyA1 LYS 9 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 1lqyA1 LYS 9 HB3 0.05 0.03 0.18 -0.04 1.79 2.01 1lqyA1 LYS 9 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 1lqyA1 LYS 9 HG3 0.04 -0.05 0.01 -0.04 1.46 1.42 1lqyA1 LYS 9 HD2 0.05 -0.05 -0.09 -0.04 1.69 1.55 1lqyA1 LYS 9 HD3 0.02 0.07 -0.31 -0.04 1.68 1.42 1lqyA1 LYS 9 HE2 0.02 0.11 -0.02 -0.04 2.99 3.06 1lqyA1 LYS 9 HE3 0.01 0.19 -0.05 -0.04 2.99 3.10 1lqyA1 GLU 10 H 0.08 0.64 0.31 -0.55 8.60 9.08 1lqyA1 GLU 10 HA 0.09 -0.02 0.38 -0.75 4.29 3.98 1lqyA1 GLU 10 HB2 0.15 -0.02 0.05 -0.04 2.09 2.23 1lqyA1 GLU 10 HB3 0.14 0.05 0.11 -0.04 1.99 2.24 1lqyA1 GLU 10 HG2 0.06 -0.01 0.08 -0.04 2.34 2.43 1lqyA1 GLU 10 HG3 0.06 0.02 -0.18 -0.04 2.34 2.20 1lqyA1 GLY 11 H 0.08 0.16 0.09 -0.55 8.43 8.21 1lqyA1 GLY 11 HA2 0.04 -0.02 0.32 -0.51 4.01 3.83 1lqyA1 GLY 11 HA3 0.04 0.21 0.85 -0.51 4.01 4.60 1lqyA1 HIS 12 H 0.14 0.56 -0.04 -0.55 8.41 8.53 1lqyA1 HIS 12 HA 0.01 0.12 0.52 -0.75 4.63 4.52 1lqyA1 HIS 12 HB2 0.01 0.13 0.14 -0.04 3.26 3.50 1lqyA1 HIS 12 HB3 0.00 -0.08 0.08 -0.04 3.20 3.16 1lqyA1 HIS 12 HD2 -0.00 0.03 0.04 -0.04 6.97 7.00 1lqyA1 HIS 12 HE1 -0.00 0.02 0.02 -0.04 7.75 7.75 1lqyA1 PRO 13 HA 0.04 0.09 0.36 -0.51 4.44 4.42 1lqyA1 PRO 13 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 1lqyA1 PRO 13 HB3 -0.01 0.04 0.08 -0.04 2.02 2.10 1lqyA1 PRO 13 HG2 -0.11 0.02 0.10 -0.04 2.03 2.00 1lqyA1 PRO 13 HG3 -0.06 0.09 0.12 -0.04 2.03 2.14 1lqyA1 PRO 13 HD2 -0.56 0.05 0.23 -0.04 3.68 3.35 1lqyA1 PRO 13 HD3 -0.21 0.25 0.34 -0.04 3.65 3.99 1lqyA1 THR 14 H 0.58 0.10 -0.31 -0.55 8.28 8.11 1lqyA1 THR 14 HA 0.08 0.07 0.36 -0.75 4.39 4.14 1lqyA1 THR 14 HB -0.04 0.03 0.02 -0.04 4.32 4.29 1lqyA1 THR 14 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1lqyA1 LEU 15 H 0.11 0.32 -0.33 -0.55 8.37 7.93 1lqyA1 LEU 15 HA 0.02 0.11 0.39 -0.75 4.35 4.12 1lqyA1 LEU 15 HB2 0.07 0.07 -0.03 -0.04 1.64 1.71 1lqyA1 LEU 15 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.60 1lqyA1 LEU 15 HG -0.01 -0.04 -0.10 -0.04 1.64 1.44 1lqyA1 LEU 15 HD13 0.04 -0.00 -0.29 -0.04 0.93 0.64 1lqyA1 LEU 15 HD23 -0.09 0.01 -0.18 -0.04 0.89 0.60 1lqyA1 ARG 16 H 0.05 0.36 -0.42 -0.55 8.46 7.90 1lqyA1 ARG 16 HA 0.01 0.27 0.89 -0.75 4.34 4.75 1lqyA1 ARG 16 HB2 0.03 -0.00 0.03 -0.04 1.90 1.92 1lqyA1 ARG 16 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 1lqyA1 ARG 16 HG2 0.03 -0.10 -0.23 -0.04 1.67 1.33 1lqyA1 ARG 16 HG3 0.02 -0.06 -0.05 -0.04 1.67 1.54 1lqyA1 ARG 16 HD2 -0.01 0.16 0.10 -0.04 3.22 3.44 1lqyA1 ARG 16 HD3 -0.00 0.14 -0.21 -0.04 3.22 3.11 1lqyA1 LYS 17 H 0.03 0.24 -0.19 -0.55 8.42 7.95 1lqyA1 LYS 17 HA 0.02 0.07 0.59 -0.75 4.32 4.24 1lqyA1 LYS 17 HB2 0.03 0.10 0.01 -0.04 1.87 1.97 1lqyA1 LYS 17 HB3 0.02 0.01 -0.04 -0.04 1.79 1.74 1lqyA1 LYS 17 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 1lqyA1 LYS 17 HG3 0.03 0.20 -0.04 -0.04 1.46 1.62 1lqyA1 LYS 17 HD2 0.03 -0.06 -0.08 -0.04 1.69 1.53 1lqyA1 LYS 17 HD3 0.04 -0.07 -0.06 -0.04 1.68 1.56 1lqyA1 LYS 17 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1lqyA1 LYS 17 HE3 0.02 0.11 -0.05 -0.04 2.99 3.03 1lqyA1 VAL 18 H 0.01 0.09 0.08 -0.55 8.24 7.87 1lqyA1 VAL 18 HA 0.02 0.22 0.66 -0.75 4.13 4.27 1lqyA1 VAL 18 HB 0.01 -0.11 0.14 -0.04 2.12 2.12 1lqyA1 VAL 18 HG13 0.02 0.04 -0.06 -0.04 0.97 0.93 1lqyA1 VAL 18 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1lqyA1 ALA 19 H 0.02 0.57 0.15 -0.55 8.40 8.60 1lqyA1 ALA 19 HA 0.02 0.02 0.25 -0.75 4.34 3.87 1lqyA1 ALA 19 HB3 0.03 -0.04 -0.22 -0.04 1.41 1.14 1lqyA1 GLU 20 H 0.02 0.48 0.18 -0.55 8.60 8.73 1lqyA1 GLU 20 HA 0.02 0.13 0.61 -0.75 4.29 4.29 1lqyA1 GLU 20 HB2 0.02 0.08 0.30 -0.04 2.09 2.45 1lqyA1 GLU 20 HB3 0.01 0.10 0.07 -0.04 1.99 2.13 1lqyA1 GLU 20 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 1lqyA1 GLU 20 HG3 0.01 -0.07 0.09 -0.04 2.34 2.33 1lqyA1 PRO 21 HA 0.04 -0.01 0.52 -0.51 4.44 4.48 1lqyA1 PRO 21 HB2 0.01 -0.01 -0.05 -0.04 2.28 2.19 1lqyA1 PRO 21 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1lqyA1 PRO 21 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1lqyA1 PRO 21 HG3 0.02 0.08 0.10 -0.04 2.03 2.19 1lqyA1 PRO 21 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 1lqyA1 PRO 21 HD3 0.02 0.30 0.28 -0.04 3.65 4.21 1lqyA1 VAL 22 H 0.03 0.12 0.20 -0.55 8.24 8.03 1lqyA1 VAL 22 HA -0.02 0.21 0.82 -0.75 4.13 4.38 1lqyA1 VAL 22 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 1lqyA1 VAL 22 HG13 -0.27 0.04 -0.12 -0.04 0.97 0.57 1lqyA1 VAL 22 HG23 0.14 -0.01 -0.04 -0.04 0.95 1.00 1lqyA1 PRO 23 HA -0.05 0.04 0.43 -0.51 4.44 4.34 1lqyA1 PRO 23 HB2 -0.06 0.04 -0.08 -0.04 2.28 2.14 1lqyA1 PRO 23 HB3 -0.04 0.04 0.05 -0.04 2.02 2.03 1lqyA1 PRO 23 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.99 1lqyA1 PRO 23 HG3 -0.03 0.06 0.06 -0.04 2.03 2.09 1lqyA1 PRO 23 HD2 -0.05 -0.01 0.22 -0.04 3.68 3.80 1lqyA1 PRO 23 HD3 -0.03 0.31 0.22 -0.04 3.65 4.11 1lqyA1 LEU 24 H -0.07 0.16 0.17 -0.55 8.37 8.09 1lqyA1 LEU 24 HA -0.17 0.03 0.47 -0.75 4.35 3.93 1lqyA1 LEU 24 HB2 -0.05 -0.01 0.05 -0.04 1.64 1.59 1lqyA1 LEU 24 HB3 -0.08 -0.02 0.04 -0.04 1.64 1.54 1lqyA1 LEU 24 HG -0.11 0.18 -0.16 -0.04 1.64 1.51 1lqyA1 LEU 24 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.83 1lqyA1 LEU 24 HD23 -0.42 0.02 -0.15 -0.04 0.89 0.29 1lqyA1 PRO 25 HA -0.08 0.07 0.36 -0.51 4.44 4.28 1lqyA1 PRO 25 HB2 -0.03 0.09 -0.04 -0.04 2.28 2.26 1lqyA1 PRO 25 HB3 -0.02 0.01 0.09 -0.04 2.02 2.05 1lqyA1 PRO 25 HG2 -0.03 0.01 0.02 -0.04 2.03 1.98 1lqyA1 PRO 25 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1lqyA1 PRO 25 HD2 -0.03 0.12 0.42 -0.04 3.68 4.15 1lqyA1 PRO 25 HD3 -0.02 0.06 0.16 -0.04 3.65 3.80 1lqyA1 PRO 26 HA -0.20 0.26 0.50 -0.51 4.44 4.49 1lqyA1 PRO 26 HB2 -0.16 -0.02 -0.02 -0.04 2.28 2.04 1lqyA1 PRO 26 HB3 -0.87 0.05 0.05 -0.04 2.02 1.21 1lqyA1 PRO 26 HG2 0.00 0.03 0.03 -0.04 2.03 2.05 1lqyA1 PRO 26 HG3 -0.20 0.05 0.03 -0.04 2.03 1.86 1lqyA1 PRO 26 HD2 -0.05 0.09 0.13 -0.04 3.68 3.81 1lqyA1 PRO 26 HD3 -0.19 0.10 0.17 -0.04 3.65 3.69 1lqyA1 SER 27 H -0.07 0.10 0.19 -0.55 8.46 8.13 1lqyA1 SER 27 HA -0.02 0.17 0.53 -0.75 4.49 4.42 1lqyA1 SER 27 HB2 -0.01 -0.02 0.16 -0.04 3.95 4.04 1lqyA1 SER 27 HB3 -0.02 0.17 0.16 -0.04 3.93 4.19 1lqyA1 GLU 28 H 0.00 0.20 0.17 -0.55 8.60 8.43 1lqyA1 GLU 28 HA 0.03 0.14 0.43 -0.75 4.29 4.14 1lqyA1 GLU 28 HB2 0.01 -0.02 0.14 -0.04 2.09 2.17 1lqyA1 GLU 28 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1lqyA1 GLU 28 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1lqyA1 GLU 28 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1lqyA1 GLU 29 H 0.01 0.08 -0.20 -0.55 8.60 7.95 1lqyA1 GLU 29 HA 0.02 0.14 0.46 -0.75 4.29 4.16 1lqyA1 GLU 29 HB2 0.01 0.04 0.06 -0.04 2.09 2.16 1lqyA1 GLU 29 HB3 0.01 -0.03 0.05 -0.04 1.99 1.99 1lqyA1 GLU 29 HG2 0.01 0.05 -0.05 -0.04 2.34 2.31 1lqyA1 GLU 29 HG3 0.02 -0.00 -0.30 -0.04 2.34 2.02 1lqyA1 ASP 30 H 0.03 0.09 -0.22 -0.55 8.40 7.76 1lqyA1 ASP 30 HA 0.10 0.10 0.48 -0.75 4.63 4.54 1lqyA1 ASP 30 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 1lqyA1 ASP 30 HB3 0.13 0.04 0.01 -0.04 2.70 2.85 1lqyA1 LYS 31 H 0.11 0.47 -0.29 -0.55 8.42 8.16 1lqyA1 LYS 31 HA 0.34 0.02 0.41 -0.75 4.32 4.34 1lqyA1 LYS 31 HB2 0.09 0.10 0.13 -0.04 1.87 2.14 1lqyA1 LYS 31 HB3 0.10 -0.04 -0.01 -0.04 1.79 1.80 1lqyA1 LYS 31 HG2 0.32 -0.05 0.02 -0.04 1.46 1.71 1lqyA1 LYS 31 HG3 0.10 0.13 -0.11 -0.04 1.46 1.54 1lqyA1 LYS 31 HD2 0.09 -0.05 0.02 -0.04 1.69 1.71 1lqyA1 LYS 31 HD3 0.12 0.10 0.04 -0.04 1.68 1.90 1lqyA1 LYS 31 HE2 0.04 0.12 -0.12 -0.04 2.99 2.99 1lqyA1 LYS 31 HE3 0.05 -0.07 -0.06 -0.04 2.99 2.87 1lqyA1 ARG 32 H 0.06 0.49 -0.18 -0.55 8.46 8.28 1lqyA1 ARG 32 HA 0.02 -0.00 0.35 -0.75 4.34 3.96 1lqyA1 ARG 32 HB2 0.02 0.06 0.14 -0.04 1.90 2.09 1lqyA1 ARG 32 HB3 0.02 0.09 0.10 -0.04 1.80 1.97 1lqyA1 ARG 32 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 1lqyA1 ARG 32 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 1lqyA1 ARG 32 HD2 0.00 0.02 -0.04 -0.04 3.22 3.17 1lqyA1 ARG 32 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.12 1lqyA1 ILE 33 H 0.05 0.45 -0.26 -0.55 8.25 7.94 1lqyA1 ILE 33 HA 0.01 0.07 0.37 -0.75 4.18 3.87 1lqyA1 ILE 33 HB 0.06 0.04 0.14 -0.04 1.89 2.09 1lqyA1 ILE 33 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1lqyA1 ILE 33 HG13 0.02 -0.01 0.00 -0.04 1.21 1.17 1lqyA1 ILE 33 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.72 1lqyA1 ILE 33 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 1lqyA1 LEU 34 H 0.05 0.60 -0.09 -0.55 8.37 8.38 1lqyA1 LEU 34 HA -0.08 -0.00 0.31 -0.75 4.35 3.82 1lqyA1 LEU 34 HB2 -0.28 0.04 0.06 -0.04 1.64 1.41 1lqyA1 LEU 34 HB3 -0.19 0.08 0.13 -0.04 1.64 1.62 1lqyA1 LEU 34 HG -0.25 -0.05 -0.26 -0.04 1.64 1.04 1lqyA1 LEU 34 HD13 -0.21 -0.02 -0.03 -0.04 0.93 0.63 1lqyA1 LEU 34 HD23 -1.17 0.01 -0.28 -0.04 0.89 -0.59 1lqyA1 GLN 35 H -0.02 0.70 -0.10 -0.55 8.47 8.50 1lqyA1 GLN 35 HA -0.04 -0.07 0.39 -0.75 4.36 3.89 1lqyA1 GLN 35 HB2 -0.00 0.00 0.10 -0.04 2.15 2.21 1lqyA1 GLN 35 HB3 -0.00 0.17 0.11 -0.04 2.02 2.26 1lqyA1 GLN 35 HG2 -0.01 0.00 -0.04 -0.04 2.40 2.32 1lqyA1 GLN 35 HG3 -0.02 -0.01 -0.20 -0.04 2.39 2.13 1lqyA1 GLN 35 HE21 -0.01 -0.04 -0.00 -0.04 6.97 6.88 1lqyA1 GLN 35 HE22 0.00 0.04 -0.00 -0.04 7.69 7.69 1lqyA1 SER 36 H -0.01 0.57 -0.30 -0.55 8.46 8.17 1lqyA1 SER 36 HA -0.01 -0.03 0.40 -0.75 4.49 4.11 1lqyA1 SER 36 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1lqyA1 SER 36 HB3 -0.01 0.15 0.13 -0.04 3.93 4.17 1lqyA1 LEU 37 H -0.02 0.46 -0.28 -0.55 8.37 7.97 1lqyA1 LEU 37 HA -0.01 0.04 0.41 -0.75 4.35 4.04 1lqyA1 LEU 37 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 1lqyA1 LEU 37 HB3 -0.03 -0.08 -0.12 -0.04 1.64 1.37 1lqyA1 LEU 37 HG -0.04 0.24 -0.04 -0.04 1.64 1.76 1lqyA1 LEU 37 HD13 -0.04 -0.03 -0.24 -0.04 0.93 0.58 1lqyA1 LEU 37 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 1lqyA1 LEU 38 H -0.02 0.50 -0.04 -0.55 8.37 8.25 1lqyA1 LEU 38 HA -0.00 -0.02 0.33 -0.75 4.35 3.90 1lqyA1 LEU 38 HB2 -0.03 -0.02 0.09 -0.04 1.64 1.64 1lqyA1 LEU 38 HB3 -0.03 0.15 0.13 -0.04 1.64 1.85 1lqyA1 LEU 38 HG -0.05 -0.00 -0.22 -0.04 1.64 1.32 1lqyA1 LEU 38 HD13 0.02 -0.00 -0.09 -0.04 0.93 0.82 1lqyA1 LEU 38 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.73 1lqyA1 ASP 39 H -0.01 0.72 -0.10 -0.55 8.40 8.46 1lqyA1 ASP 39 HA -0.06 -0.03 0.43 -0.75 4.63 4.21 1lqyA1 ASP 39 HB2 -0.01 0.11 0.09 -0.04 2.71 2.86 1lqyA1 ASP 39 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.58 1lqyA1 TYR 40 H 0.10 0.46 -0.35 -0.55 8.29 7.95 1lqyA1 TYR 40 HA -0.04 0.03 0.41 -0.75 4.56 4.21 1lqyA1 TYR 40 HB2 -0.04 -0.00 0.10 -0.04 3.06 3.08 1lqyA1 TYR 40 HB3 -0.04 0.11 0.14 -0.04 2.98 3.15 1lqyA1 TYR 40 HD2 -0.03 0.12 -0.30 -0.04 7.15 6.90 1lqyA1 TYR 40 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.66 1lqyA1 VAL 41 H 0.11 0.53 -0.15 -0.55 8.24 8.18 1lqyA1 VAL 41 HA 0.07 0.05 0.31 -0.75 4.13 3.81 1lqyA1 VAL 41 HB 0.03 0.04 -0.00 -0.04 2.12 2.14 1lqyA1 VAL 41 HG13 0.07 0.03 -0.30 -0.04 0.97 0.73 1lqyA1 VAL 41 HG23 0.11 0.01 -0.31 -0.04 0.95 0.72 1lqyA1 LYS 42 H -0.14 0.54 -0.17 -0.55 8.42 8.10 1lqyA1 LYS 42 HA -0.37 0.02 0.38 -0.75 4.32 3.60 1lqyA1 LYS 42 HB2 -0.18 0.08 0.13 -0.04 1.87 1.85 1lqyA1 LYS 42 HB3 -0.25 -0.06 -0.04 -0.04 1.79 1.39 1lqyA1 LYS 42 HG2 -1.10 -0.06 -0.01 -0.04 1.46 0.24 1lqyA1 LYS 42 HG3 -0.34 0.13 0.02 -0.04 1.46 1.23 1lqyA1 LYS 42 HD2 -0.14 0.01 -0.11 -0.04 1.69 1.41 1lqyA1 LYS 42 HD3 -0.19 -0.03 -0.05 -0.04 1.68 1.37 1lqyA1 LYS 42 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 1lqyA1 LYS 42 HE3 -0.08 -0.00 -0.08 -0.04 2.99 2.79 1lqyA1 MET 43 H -0.15 0.66 -0.10 -0.55 8.47 8.34 1lqyA1 MET 43 HA -0.09 -0.04 0.42 -0.75 4.52 4.05 1lqyA1 MET 43 HB2 -0.09 0.03 0.11 -0.04 2.15 2.17 1lqyA1 MET 43 HB3 -0.17 0.10 0.08 -0.04 2.03 2.00 1lqyA1 MET 43 HG2 -0.01 -0.04 -0.22 -0.04 2.63 2.32 1lqyA1 MET 43 HG3 0.01 -0.10 0.02 -0.04 2.56 2.45 1lqyA1 MET 43 HE3 -0.10 0.00 -0.06 -0.04 2.10 1.91 1lqyA1 SER 44 H -0.34 0.80 -0.17 -0.55 8.46 8.20 1lqyA1 SER 44 HA -0.23 -0.04 0.19 -0.75 4.49 3.65 1lqyA1 SER 44 HB2 -0.30 -0.04 -0.29 -0.04 3.95 3.28 1lqyA1 SER 44 HB3 -0.97 0.16 0.05 -0.04 3.93 3.13 1lqyA1 GLN 45 H -0.10 0.38 -0.70 -0.55 8.47 7.50 1lqyA1 GLN 45 HA -0.03 0.05 0.59 -0.75 4.36 4.22 1lqyA1 GLN 45 HB2 -0.02 0.23 0.10 -0.04 2.15 2.42 1lqyA1 GLN 45 HB3 0.02 -0.13 0.12 -0.04 2.02 1.99 1lqyA1 GLN 45 HG2 0.01 -0.14 -0.07 -0.04 2.40 2.17 1lqyA1 GLN 45 HG3 -0.02 0.18 0.00 -0.04 2.39 2.51 1lqyA1 GLN 45 HE21 0.17 0.31 0.20 -0.04 6.97 7.60 1lqyA1 GLN 45 HE22 0.06 0.40 0.22 -0.04 7.69 8.32 1lqyA1 ASP 46 H -0.06 0.64 -0.22 -0.55 8.40 8.21 1lqyA1 ASP 46 HA -0.02 0.14 0.78 -0.75 4.63 4.78 1lqyA1 ASP 46 HB2 -0.03 0.08 0.10 -0.04 2.71 2.81 1lqyA1 ASP 46 HB3 -0.03 0.12 0.26 -0.04 2.70 3.01 1lqyA1 PRO 47 HA -0.02 0.15 0.33 -0.51 4.44 4.38 1lqyA1 PRO 47 HB2 -0.02 -0.00 -0.01 -0.04 2.28 2.21 1lqyA1 PRO 47 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1lqyA1 PRO 47 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1lqyA1 PRO 47 HG3 -0.01 0.11 0.05 -0.04 2.03 2.13 1lqyA1 PRO 47 HD2 -0.02 0.00 0.19 -0.04 3.68 3.82 1lqyA1 PRO 47 HD3 -0.01 0.39 0.24 -0.04 3.65 4.22 1lqyA1 GLU 48 H -0.03 0.10 -0.28 -0.55 8.60 7.84 1lqyA1 GLU 48 HA -0.04 0.12 0.51 -0.75 4.29 4.12 1lqyA1 GLU 48 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1lqyA1 GLU 48 HB3 -0.05 0.04 0.00 -0.04 1.99 1.94 1lqyA1 GLU 48 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1lqyA1 GLU 48 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1lqyA1 LEU 49 H -0.03 0.11 -0.12 -0.55 8.37 7.78 1lqyA1 LEU 49 HA -0.09 0.03 0.44 -0.75 4.35 3.97 1lqyA1 LEU 49 HB2 -0.01 0.22 0.19 -0.04 1.64 2.01 1lqyA1 LEU 49 HB3 0.10 0.01 -0.00 -0.04 1.64 1.71 1lqyA1 LEU 49 HG -0.00 -0.09 0.05 -0.04 1.64 1.55 1lqyA1 LEU 49 HD13 0.02 0.01 0.03 -0.04 0.93 0.96 1lqyA1 LEU 49 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.93 1lqyA1 ALA 50 H -0.03 0.60 -0.16 -0.55 8.40 8.26 1lqyA1 ALA 50 HA -0.02 -0.03 0.31 -0.75 4.34 3.85 1lqyA1 ALA 50 HB3 -0.04 0.10 -0.02 -0.04 1.41 1.42 1lqyA1 ALA 51 H -0.04 0.38 -0.28 -0.55 8.40 7.91 1lqyA1 ALA 51 HA -0.02 0.06 0.52 -0.75 4.34 4.14 1lqyA1 ALA 51 HB3 -0.04 0.00 0.12 -0.04 1.41 1.46 1lqyA1 LYS 52 H -0.14 0.44 -0.16 -0.55 8.42 8.01 1lqyA1 LYS 52 HA -0.18 0.01 0.40 -0.75 4.32 3.80 1lqyA1 LYS 52 HB2 -0.26 -0.02 0.12 -0.04 1.87 1.67 1lqyA1 LYS 52 HB3 -0.50 0.06 0.20 -0.04 1.79 1.51 1lqyA1 LYS 52 HG2 -1.08 0.04 -0.28 -0.04 1.46 0.11 1lqyA1 LYS 52 HG3 -0.36 -0.05 0.02 -0.04 1.46 1.03 1lqyA1 LYS 52 HD2 -0.33 -0.04 -0.03 -0.04 1.69 1.25 1lqyA1 LYS 52 HD3 -1.10 0.01 -0.04 -0.04 1.68 0.51 1lqyA1 LYS 52 HE2 -0.23 0.01 -0.04 -0.04 2.99 2.69 1lqyA1 LYS 52 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.75 1lqyA1 TYR 53 H -0.10 0.51 -0.12 -0.55 8.29 8.03 1lqyA1 TYR 53 HA 0.00 0.18 0.84 -0.75 4.56 4.82 1lqyA1 TYR 53 HB2 -0.02 0.06 -0.03 -0.04 3.06 3.02 1lqyA1 TYR 53 HB3 0.00 -0.01 0.06 -0.04 2.98 2.99 1lqyA1 TYR 53 HD2 -0.02 0.05 -0.05 -0.04 7.15 7.10 1lqyA1 TYR 53 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 1lqyA1 GLY 54 H 0.03 0.28 -0.33 -0.55 8.43 7.87 1lqyA1 GLY 54 HA2 0.04 0.07 0.37 -0.51 4.01 3.97 1lqyA1 GLY 54 HA3 0.06 -0.02 0.53 -0.51 4.01 4.07 1lqyA1 LEU 55 H 0.04 0.62 0.24 -0.55 8.37 8.72 1lqyA1 LEU 55 HA 0.17 0.06 0.84 -0.75 4.35 4.66 1lqyA1 LEU 55 HB2 -0.10 -0.04 -0.08 -0.04 1.64 1.39 1lqyA1 LEU 55 HB3 -0.28 0.02 -0.00 -0.04 1.64 1.34 1lqyA1 LEU 55 HG 0.07 -0.03 -0.20 -0.04 1.64 1.45 1lqyA1 LEU 55 HD13 -0.20 0.00 -0.30 -0.04 0.93 0.39 1lqyA1 LEU 55 HD23 0.10 0.02 -0.20 -0.04 0.89 0.77 1lqyA1 ARG 56 H 0.22 0.22 0.12 -0.55 8.46 8.47 1lqyA1 ARG 56 HA 0.04 0.19 0.82 -0.75 4.34 4.63 1lqyA1 ARG 56 HB2 0.11 -0.04 0.06 -0.04 1.90 1.99 1lqyA1 ARG 56 HB3 0.07 0.05 -0.04 -0.04 1.80 1.83 1lqyA1 ARG 56 HG2 0.04 0.03 0.02 -0.04 1.67 1.71 1lqyA1 ARG 56 HG3 0.06 -0.02 -0.25 -0.04 1.67 1.42 1lqyA1 ARG 56 HD2 0.06 0.03 -0.02 -0.04 3.22 3.24 1lqyA1 ARG 56 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1lqyA1 PRO 57 HA -0.03 0.02 0.29 -0.51 4.44 4.20 1lqyA1 PRO 57 HB2 0.00 -0.06 -0.06 -0.04 2.28 2.12 1lqyA1 PRO 57 HB3 -0.02 0.18 0.03 -0.04 2.02 2.18 1lqyA1 PRO 57 HG2 0.01 -0.03 0.08 -0.04 2.03 2.04 1lqyA1 PRO 57 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1lqyA1 PRO 57 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 1lqyA1 PRO 57 HD3 -0.00 0.19 0.14 -0.04 3.65 3.93 1lqyA1 GLY 58 H 0.02 0.31 0.18 -0.55 8.43 8.39 1lqyA1 GLY 58 HA2 0.02 0.10 0.83 -0.51 4.01 4.45 1lqyA1 GLY 58 HA3 0.11 0.07 0.35 -0.51 4.01 4.03 1lqyA1 ILE 59 H -0.02 0.14 0.16 -0.55 8.25 7.97 1lqyA1 ILE 59 HA 0.05 0.34 0.89 -0.75 4.18 4.71 1lqyA1 ILE 59 HB 0.01 -0.04 0.14 -0.04 1.89 1.96 1lqyA1 ILE 59 HG12 -0.05 -0.00 0.10 -0.04 1.49 1.49 1lqyA1 ILE 59 HG13 -0.06 0.00 -0.12 -0.04 1.21 0.99 1lqyA1 ILE 59 HG23 0.01 0.02 -0.02 -0.04 0.93 0.90 1lqyA1 ILE 59 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1lqyA1 GLY 60 H 0.01 0.20 -0.04 -0.55 8.43 8.05 1lqyA1 GLY 60 HA2 -0.01 0.16 0.50 -0.51 4.01 4.15 1lqyA1 GLY 60 HA3 -0.04 0.00 0.40 -0.51 4.01 3.86 1lqyA1 LEU 61 H -0.01 0.60 0.35 -0.55 8.37 8.76 1lqyA1 LEU 61 HA 0.00 0.09 0.62 -0.75 4.35 4.31 1lqyA1 LEU 61 HB2 0.03 0.08 -0.24 -0.04 1.64 1.47 1lqyA1 LEU 61 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.49 1lqyA1 LEU 61 HG -0.12 0.03 -0.04 -0.04 1.64 1.47 1lqyA1 LEU 61 HD13 -0.18 0.00 0.07 -0.04 0.93 0.78 1lqyA1 LEU 61 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.53 1lqyA1 ALA 62 H -0.08 0.18 0.21 -0.55 8.40 8.16 1lqyA1 ALA 62 HA -0.02 0.26 1.18 -0.75 4.34 5.01 1lqyA1 ALA 62 HB3 0.03 0.01 0.12 -0.04 1.41 1.54 1lqyA1 ALA 63 H -0.02 0.57 0.35 -0.55 8.40 8.76 1lqyA1 ALA 63 HA -0.05 -0.03 0.36 -0.75 4.34 3.87 1lqyA1 ALA 63 HB3 -0.00 0.06 0.21 -0.04 1.41 1.63 1lqyA1 PRO 64 HA -0.06 -0.08 0.28 -0.51 4.44 4.08 1lqyA1 PRO 64 HB2 -0.06 0.02 -0.10 -0.04 2.28 2.10 1lqyA1 PRO 64 HB3 -0.02 0.12 -0.04 -0.04 2.02 2.04 1lqyA1 PRO 64 HG2 0.02 0.14 -0.11 -0.04 2.03 2.04 1lqyA1 PRO 64 HG3 0.00 -0.03 0.05 -0.04 2.03 2.01 1lqyA1 PRO 64 HD2 -0.02 -0.04 -0.11 -0.04 3.68 3.48 1lqyA1 PRO 64 HD3 -0.00 0.25 0.28 -0.04 3.65 4.14 1lqyA1 GLN 65 H -0.16 0.55 -0.38 -0.55 8.47 7.94 1lqyA1 GLN 65 HA -0.18 0.09 0.49 -0.75 4.36 4.01 1lqyA1 GLN 65 HB2 -0.20 0.10 0.14 -0.04 2.15 2.15 1lqyA1 GLN 65 HB3 -0.19 -0.01 0.10 -0.04 2.02 1.89 1lqyA1 GLN 65 HG2 -0.38 0.01 0.04 -0.04 2.40 2.04 1lqyA1 GLN 65 HG3 -0.52 0.01 0.04 -0.04 2.39 1.87 1lqyA1 GLN 65 HE21 0.05 -0.05 0.11 -0.04 6.97 7.03 1lqyA1 GLN 65 HE22 -0.10 -0.04 0.07 -0.04 7.69 7.57 1lqyA1 ILE 66 H -0.12 0.47 -0.17 -0.55 8.25 7.89 1lqyA1 ILE 66 HA -0.12 0.45 0.93 -0.75 4.18 4.68 1lqyA1 ILE 66 HB -0.08 -0.00 0.17 -0.04 1.89 1.93 1lqyA1 ILE 66 HG12 -0.10 -0.02 0.07 -0.04 1.49 1.40 1lqyA1 ILE 66 HG13 -0.07 0.03 -0.09 -0.04 1.21 1.04 1lqyA1 ILE 66 HG23 -0.16 -0.02 -0.17 -0.04 0.93 0.54 1lqyA1 ILE 66 HD13 -0.05 -0.03 -0.04 -0.04 0.88 0.71 1lqyA1 ASN 67 H -0.15 0.33 -0.47 -0.55 8.53 7.70 1lqyA1 ASN 67 HA -0.15 0.02 0.26 -0.75 4.76 4.14 1lqyA1 ASN 67 HB2 -0.18 0.01 -0.23 -0.04 2.88 2.43 1lqyA1 ASN 67 HB3 -0.07 0.12 0.17 -0.04 2.79 2.97 1lqyA1 ASN 67 HD21 0.13 -0.06 0.04 -0.04 7.03 7.10 1lqyA1 ASN 67 HD22 0.01 0.05 0.03 -0.04 7.74 7.78 1lqyA1 VAL 68 H -0.06 0.41 -0.26 -0.55 8.24 7.78 1lqyA1 VAL 68 HA -0.01 0.15 0.82 -0.75 4.13 4.33 1lqyA1 VAL 68 HB -0.02 -0.00 0.03 -0.04 2.12 2.08 1lqyA1 VAL 68 HG13 0.01 -0.04 -0.14 -0.04 0.97 0.76 1lqyA1 VAL 68 HG23 -0.02 0.06 -0.18 -0.04 0.95 0.76 1lqyA1 SER 69 H 0.00 0.20 -0.07 -0.55 8.46 8.05 1lqyA1 SER 69 HA 0.00 0.16 0.46 -0.75 4.49 4.36 1lqyA1 SER 69 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 1lqyA1 SER 69 HB3 0.01 -0.02 0.21 -0.04 3.93 4.09 1lqyA1 LYS 70 H 0.01 0.61 0.06 -0.55 8.42 8.55 1lqyA1 LYS 70 HA 0.03 0.36 0.85 -0.75 4.32 4.81 1lqyA1 LYS 70 HB2 0.05 -0.06 -0.11 -0.04 1.87 1.71 1lqyA1 LYS 70 HB3 0.06 0.00 -0.04 -0.04 1.79 1.77 1lqyA1 LYS 70 HG2 0.02 0.17 -0.13 -0.04 1.46 1.48 1lqyA1 LYS 70 HG3 0.02 -0.15 -0.55 -0.04 1.46 0.75 1lqyA1 LYS 70 HD2 0.04 -0.05 -0.10 -0.04 1.69 1.54 1lqyA1 LYS 70 HD3 0.03 0.02 -0.06 -0.04 1.68 1.63 1lqyA1 LYS 70 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1lqyA1 LYS 70 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.85 1lqyA1 ARG 71 H 0.06 0.47 0.08 -0.55 8.46 8.52 1lqyA1 ARG 71 HA 0.05 0.13 0.57 -0.75 4.34 4.34 1lqyA1 ARG 71 HB2 0.07 -0.17 0.27 -0.04 1.90 2.04 1lqyA1 ARG 71 HB3 0.07 0.02 0.13 -0.04 1.80 1.98 1lqyA1 ARG 71 HG2 0.04 0.04 -0.21 -0.04 1.67 1.50 1lqyA1 ARG 71 HG3 0.04 0.11 -0.80 -0.04 1.67 0.98 1lqyA1 ARG 71 HD2 0.03 0.18 -0.12 -0.04 3.22 3.27 1lqyA1 ARG 71 HD3 0.04 -0.16 -0.02 -0.04 3.22 3.05 1lqyA1 MET 72 H 0.04 0.45 0.37 -0.55 8.47 8.79 1lqyA1 MET 72 HA 0.03 0.32 1.01 -0.75 4.52 5.12 1lqyA1 MET 72 HB2 0.02 -0.04 0.07 -0.04 2.15 2.15 1lqyA1 MET 72 HB3 -0.05 0.00 -0.00 -0.04 2.03 1.94 1lqyA1 MET 72 HG2 0.27 0.04 -0.06 -0.04 2.63 2.83 1lqyA1 MET 72 HG3 0.16 -0.10 -0.61 -0.04 2.56 1.97 1lqyA1 MET 72 HE3 0.05 0.01 -0.11 -0.04 2.10 2.00 1lqyA1 ILE 73 H -0.04 0.57 0.37 -0.55 8.25 8.59 1lqyA1 ILE 73 HA -0.03 0.24 1.07 -0.75 4.18 4.72 1lqyA1 ILE 73 HB -0.06 0.03 0.04 -0.04 1.89 1.85 1lqyA1 ILE 73 HG12 0.02 0.05 -0.06 -0.04 1.49 1.46 1lqyA1 ILE 73 HG13 -0.06 -0.11 -0.24 -0.04 1.21 0.76 1lqyA1 ILE 73 HG23 0.03 -0.01 -0.28 -0.04 0.93 0.63 1lqyA1 ILE 73 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 1lqyA1 ALA 74 H -0.05 0.67 0.42 -0.55 8.40 8.89 1lqyA1 ALA 74 HA -0.03 0.29 1.07 -0.75 4.34 4.92 1lqyA1 ALA 74 HB3 -0.01 -0.01 -0.09 -0.04 1.41 1.26 1lqyA1 VAL 75 H 0.00 0.73 0.39 -0.55 8.24 8.81 1lqyA1 VAL 75 HA -0.06 0.20 0.92 -0.75 4.13 4.44 1lqyA1 VAL 75 HB -0.18 -0.09 0.03 -0.04 2.12 1.83 1lqyA1 VAL 75 HG13 -0.01 0.04 -0.08 -0.04 0.97 0.88 1lqyA1 VAL 75 HG23 -0.80 -0.02 -0.30 -0.04 0.95 -0.21 1lqyA1 HIS 76 H 0.07 0.69 0.11 -0.55 8.41 8.74 1lqyA1 HIS 76 HA 0.03 0.11 0.85 -0.75 4.63 4.87 1lqyA1 HIS 76 HB2 -0.01 -0.04 -0.23 -0.04 3.26 2.95 1lqyA1 HIS 76 HB3 -0.00 0.07 0.07 -0.04 3.20 3.29 1lqyA1 HIS 76 HD2 -0.01 0.05 -0.08 -0.04 6.97 6.88 1lqyA1 HIS 76 HE1 -0.04 -0.03 -0.06 -0.04 7.75 7.58 1lqyA1 VAL 77 H -0.02 0.59 0.27 -0.55 8.24 8.53 1lqyA1 VAL 77 HA -0.01 0.18 0.93 -0.75 4.13 4.47 1lqyA1 VAL 77 HB 0.03 0.11 -0.13 -0.04 2.12 2.08 1lqyA1 VAL 77 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.97 1lqyA1 VAL 77 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1lqyA1 THR 78 H 0.01 0.22 0.17 -0.55 8.28 8.13 1lqyA1 THR 78 HA 0.08 0.29 0.88 -0.75 4.39 4.89 1lqyA1 THR 78 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 1lqyA1 THR 78 HG23 0.02 0.05 -0.31 -0.04 1.22 0.94 1lqyA1 ASP 79 H 0.18 0.58 0.24 -0.55 8.40 8.86 1lqyA1 ASP 79 HA 0.04 0.16 0.68 -0.75 4.63 4.76 1lqyA1 ASP 79 HB2 0.02 -0.09 0.22 -0.04 2.71 2.83 1lqyA1 ASP 79 HB3 0.08 0.11 0.12 -0.04 2.70 2.97 1lqyA1 GLU 80 H 0.02 0.12 0.19 -0.55 8.60 8.38 1lqyA1 GLU 80 HA 0.01 0.17 0.44 -0.75 4.29 4.16 1lqyA1 GLU 80 HB2 -0.00 0.07 0.15 -0.04 2.09 2.26 1lqyA1 GLU 80 HB3 -0.00 -0.04 0.17 -0.04 1.99 2.07 1lqyA1 GLU 80 HG2 0.01 0.05 -0.26 -0.04 2.34 2.10 1lqyA1 GLU 80 HG3 -0.00 0.06 -0.02 -0.04 2.34 2.33 1lqyA1 ASN 81 H 0.04 -0.03 -0.34 -0.55 8.53 7.65 1lqyA1 ASN 81 HA 0.02 0.25 0.78 -0.75 4.76 5.06 1lqyA1 ASN 81 HB2 0.05 -0.07 0.01 -0.04 2.88 2.83 1lqyA1 ASN 81 HB3 0.02 0.07 0.13 -0.04 2.79 2.97 1lqyA1 ASN 81 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 1lqyA1 ASN 81 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 1lqyA1 GLY 82 H 0.03 0.43 -0.34 -0.55 8.43 8.00 1lqyA1 GLY 82 HA2 0.01 0.08 0.22 -0.51 4.01 3.82 1lqyA1 GLY 82 HA3 0.01 0.14 0.49 -0.51 4.01 4.14 1lqyA1 THR 83 H 0.06 -0.08 -0.18 -0.55 8.28 7.53 1lqyA1 THR 83 HA -0.05 0.20 0.77 -0.75 4.39 4.56 1lqyA1 THR 83 HB 0.13 -0.13 0.06 -0.04 4.32 4.34 1lqyA1 THR 83 HG23 -0.31 0.04 -0.09 -0.04 1.22 0.81 1lqyA1 LEU 84 H -0.13 0.17 0.18 -0.55 8.37 8.04 1lqyA1 LEU 84 HA -0.05 0.14 0.68 -0.75 4.35 4.37 1lqyA1 LEU 84 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 1lqyA1 LEU 84 HB3 -0.15 -0.02 0.12 -0.04 1.64 1.55 1lqyA1 LEU 84 HG -0.23 -0.06 -0.47 -0.04 1.64 0.84 1lqyA1 LEU 84 HD13 -0.54 0.03 -0.22 -0.04 0.93 0.16 1lqyA1 LEU 84 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.70 1lqyA1 TYR 85 H 0.08 0.82 0.31 -0.55 8.29 8.96 1lqyA1 TYR 85 HA 0.01 0.14 0.87 -0.75 4.56 4.83 1lqyA1 TYR 85 HB2 0.13 0.01 0.19 -0.04 3.06 3.35 1lqyA1 TYR 85 HB3 0.36 -0.02 -0.03 -0.04 2.98 3.26 1lqyA1 TYR 85 HD2 0.15 0.07 -0.07 -0.04 7.15 7.26 1lqyA1 TYR 85 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.77 1lqyA1 SER 86 H -0.35 0.23 0.04 -0.55 8.46 7.85 1lqyA1 SER 86 HA 0.03 0.43 1.16 -0.75 4.49 5.35 1lqyA1 SER 86 HB2 -0.12 -0.06 -0.09 -0.04 3.95 3.64 1lqyA1 SER 86 HB3 -0.12 -0.03 0.11 -0.04 3.93 3.84 1lqyA1 TYR 87 H 0.14 0.80 0.40 -0.55 8.29 9.08 1lqyA1 TYR 87 HA 0.06 0.14 0.89 -0.75 4.56 4.90 1lqyA1 TYR 87 HB2 0.15 -0.02 -0.10 -0.04 3.06 3.05 1lqyA1 TYR 87 HB3 0.14 0.01 -0.15 -0.04 2.98 2.94 1lqyA1 TYR 87 HD2 0.25 -0.02 -0.21 -0.04 7.15 7.13 1lqyA1 TYR 87 HE2 0.20 -0.02 -0.08 -0.04 6.85 6.91 1lqyA1 ALA 88 H 0.14 0.23 0.13 -0.55 8.40 8.36 1lqyA1 ALA 88 HA -0.03 0.29 0.96 -0.75 4.34 4.81 1lqyA1 ALA 88 HB3 -0.06 -0.01 0.06 -0.04 1.41 1.35 1lqyA1 LEU 89 H -0.06 0.68 0.28 -0.55 8.37 8.72 1lqyA1 LEU 89 HA -0.06 0.29 1.18 -0.75 4.35 5.00 1lqyA1 LEU 89 HB2 0.06 -0.03 -0.07 -0.04 1.64 1.57 1lqyA1 LEU 89 HB3 0.08 0.08 -0.15 -0.04 1.64 1.61 1lqyA1 LEU 89 HG 0.15 -0.13 -0.44 -0.04 1.64 1.18 1lqyA1 LEU 89 HD13 0.16 0.01 -0.27 -0.04 0.93 0.79 1lqyA1 LEU 89 HD23 0.09 0.01 -0.34 -0.04 0.89 0.61 1lqyA1 PHE 90 H 0.13 0.73 0.39 -0.55 8.34 9.03 1lqyA1 PHE 90 HA 0.03 0.19 0.94 -0.75 4.62 5.03 1lqyA1 PHE 90 HB2 0.03 -0.02 0.17 -0.04 3.15 3.29 1lqyA1 PHE 90 HB3 0.02 0.03 0.07 -0.04 3.06 3.15 1lqyA1 PHE 90 HD2 0.02 0.08 -0.07 -0.04 7.28 7.28 1lqyA1 PHE 90 HE2 0.02 0.02 -0.12 -0.04 7.38 7.26 1lqyA1 PHE 90 HZ 0.02 -0.06 -0.19 -0.04 7.32 7.04 1lqyA1 ASN 91 H 0.18 0.65 0.36 -0.55 8.53 9.17 1lqyA1 ASN 91 HA 0.09 0.06 0.40 -0.75 4.76 4.55 1lqyA1 ASN 91 HB2 0.09 0.05 -0.07 -0.04 2.88 2.91 1lqyA1 ASN 91 HB3 0.06 0.02 0.16 -0.04 2.79 2.99 1lqyA1 ASN 91 HD21 -0.01 0.43 0.11 -0.04 7.03 7.52 1lqyA1 ASN 91 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.65 1lqyA1 PRO 92 HA 0.08 0.38 0.69 -0.51 4.44 5.07 1lqyA1 PRO 92 HB2 0.13 -0.02 -0.12 -0.04 2.28 2.23 1lqyA1 PRO 92 HB3 0.12 -0.06 -0.11 -0.04 2.02 1.92 1lqyA1 PRO 92 HG2 0.08 0.05 -0.07 -0.04 2.03 2.05 1lqyA1 PRO 92 HG3 0.07 -0.02 -0.15 -0.04 2.03 1.89 1lqyA1 PRO 92 HD2 0.08 0.04 -0.01 -0.04 3.68 3.75 1lqyA1 PRO 92 HD3 0.08 0.12 -0.35 -0.04 3.65 3.46 1lqyA1 LYS 93 H 0.05 0.43 0.34 -0.55 8.42 8.68 1lqyA1 LYS 93 HA 0.05 0.12 0.58 -0.75 4.32 4.33 1lqyA1 LYS 93 HB2 0.04 0.13 -0.13 -0.04 1.87 1.87 1lqyA1 LYS 93 HB3 0.03 -0.05 -0.03 -0.04 1.79 1.69 1lqyA1 LYS 93 HG2 0.02 -0.06 -0.51 -0.04 1.46 0.88 1lqyA1 LYS 93 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.42 1lqyA1 LYS 93 HD2 0.03 0.02 -0.05 -0.04 1.69 1.64 1lqyA1 LYS 93 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 1lqyA1 LYS 93 HE2 0.02 0.10 -0.04 -0.04 2.99 3.03 1lqyA1 LYS 93 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1lqyA1 ILE 94 H 0.05 0.21 0.09 -0.55 8.25 8.04 1lqyA1 ILE 94 HA 0.02 0.17 0.84 -0.75 4.18 4.44 1lqyA1 ILE 94 HB 0.07 0.02 0.14 -0.04 1.89 2.09 1lqyA1 ILE 94 HG12 0.05 -0.02 -0.10 -0.04 1.49 1.37 1lqyA1 ILE 94 HG13 0.07 -0.05 -0.12 -0.04 1.21 1.07 1lqyA1 ILE 94 HG23 0.08 -0.01 -0.13 -0.04 0.93 0.83 1lqyA1 ILE 94 HD13 0.10 0.01 -0.08 -0.04 0.88 0.87 1lqyA1 VAL 95 H -0.01 0.43 0.34 -0.55 8.24 8.46 1lqyA1 VAL 95 HA 0.00 0.18 0.73 -0.75 4.13 4.29 1lqyA1 VAL 95 HB -0.02 -0.02 0.07 -0.04 2.12 2.10 1lqyA1 VAL 95 HG13 -0.00 0.01 -0.06 -0.04 0.97 0.88 1lqyA1 VAL 95 HG23 -0.03 0.01 -0.08 -0.04 0.95 0.81 1lqyA1 SER 96 H -0.02 0.30 0.12 -0.55 8.46 8.32 1lqyA1 SER 96 HA -0.17 0.13 0.44 -0.75 4.49 4.14 1lqyA1 SER 96 HB2 -0.14 0.01 0.08 -0.04 3.95 3.86 1lqyA1 SER 96 HB3 -0.08 0.16 -0.21 -0.04 3.93 3.75 1lqyA1 HIS 97 H -0.59 0.33 0.19 -0.55 8.41 7.79 1lqyA1 HIS 97 HA -0.13 0.08 0.67 -0.75 4.63 4.49 1lqyA1 HIS 97 HB2 -0.44 0.08 0.21 -0.04 3.26 3.08 1lqyA1 HIS 97 HB3 -0.24 -0.02 -0.03 -0.04 3.20 2.86 1lqyA1 HIS 97 HD2 -0.23 -0.00 -0.22 -0.04 6.97 6.47 1lqyA1 HIS 97 HE1 -0.32 -0.01 -0.09 -0.04 7.75 7.28 1lqyA1 SER 98 H 0.04 0.48 0.27 -0.55 8.46 8.70 1lqyA1 SER 98 HA -0.05 0.06 0.55 -0.75 4.49 4.30 1lqyA1 SER 98 HB2 0.04 -0.12 0.17 -0.04 3.95 4.00 1lqyA1 SER 98 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 1lqyA1 VAL 99 H 0.01 0.06 0.22 -0.55 8.24 7.98 1lqyA1 VAL 99 HA 0.13 0.17 0.60 -0.75 4.13 4.27 1lqyA1 VAL 99 HB 0.03 -0.07 0.15 -0.04 2.12 2.19 1lqyA1 VAL 99 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 1lqyA1 VAL 99 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1lqyA1 GLN 100 H 0.06 -0.08 0.06 -0.55 8.47 7.96 1lqyA1 GLN 100 HA 0.07 0.10 0.42 -0.75 4.36 4.20 1lqyA1 GLN 100 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 1lqyA1 GLN 100 HB3 0.05 -0.12 0.09 -0.04 2.02 2.00 1lqyA1 GLN 100 HG2 0.05 0.14 -0.03 -0.04 2.40 2.51 1lqyA1 GLN 100 HG3 0.04 0.10 0.09 -0.04 2.39 2.58 1lqyA1 GLN 100 HE21 0.01 -0.08 0.04 -0.04 6.97 6.89 1lqyA1 GLN 100 HE22 0.02 0.44 0.14 -0.04 7.69 8.25 1lqyA1 GLN 101 H 0.08 0.15 0.19 -0.55 8.47 8.34 1lqyA1 GLN 101 HA 0.10 0.13 1.08 -0.75 4.36 4.92 1lqyA1 GLN 101 HB2 0.07 -0.08 0.03 -0.04 2.15 2.13 1lqyA1 GLN 101 HB3 0.04 0.08 0.13 -0.04 2.02 2.24 1lqyA1 GLN 101 HG2 0.03 0.02 -0.23 -0.04 2.40 2.18 1lqyA1 GLN 101 HG3 0.10 0.09 -0.10 -0.04 2.39 2.44 1lqyA1 GLN 101 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 1lqyA1 GLN 101 HE22 0.04 -0.05 -0.06 -0.04 7.69 7.58 1lqyA1 CYS 102 H 0.06 0.86 0.33 -0.55 8.50 9.20 1lqyA1 CYS 102 HA -0.01 0.17 0.72 -0.75 4.58 4.70 1lqyA1 CYS 102 HB2 -0.08 0.08 0.14 -0.04 2.97 3.07 1lqyA1 CYS 102 HB3 -0.01 -0.07 -0.12 -0.04 2.97 2.72 1lqyA1 TYR 103 H -0.33 0.50 0.28 -0.55 8.29 8.19 1lqyA1 TYR 103 HA -0.03 0.13 0.51 -0.75 4.56 4.42 1lqyA1 TYR 103 HB2 -0.01 -0.03 -0.07 -0.04 3.06 2.91 1lqyA1 TYR 103 HB3 -0.04 0.14 -0.25 -0.04 2.98 2.79 1lqyA1 TYR 103 HD2 -0.24 0.02 -0.49 -0.04 7.15 6.40 1lqyA1 TYR 103 HE2 -0.75 0.03 -0.22 -0.04 6.85 5.88 1lqyA1 LEU 104 H 0.11 0.20 0.16 -0.55 8.37 8.29 1lqyA1 LEU 104 HA -0.04 0.19 0.77 -0.75 4.35 4.52 1lqyA1 LEU 104 HB2 0.06 0.02 0.15 -0.04 1.64 1.84 1lqyA1 LEU 104 HB3 0.06 -0.03 0.07 -0.04 1.64 1.70 1lqyA1 LEU 104 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 1lqyA1 LEU 104 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1lqyA1 LEU 104 HD23 -0.01 0.04 0.02 -0.04 0.89 0.90 1lqyA1 THR 105 H -0.01 0.72 0.39 -0.55 8.28 8.83 1lqyA1 THR 105 HA 0.27 0.11 0.34 -0.75 4.39 4.35 1lqyA1 THR 105 HB 0.20 0.02 0.05 -0.04 4.32 4.55 1lqyA1 THR 105 HG23 -0.09 0.02 -0.11 -0.04 1.22 0.99 1lqyA1 THR 106 H 0.11 0.02 -0.21 -0.55 8.28 7.65 1lqyA1 THR 106 HA 0.15 0.09 0.51 -0.75 4.39 4.39 1lqyA1 THR 106 HB 0.06 0.01 0.06 -0.04 4.32 4.41 1lqyA1 THR 106 HG23 0.05 -0.03 0.03 -0.04 1.22 1.22 1lqyA1 GLY 107 H 0.21 0.24 -0.43 -0.55 8.43 7.90 1lqyA1 GLY 107 HA2 0.17 0.02 0.35 -0.51 4.01 4.04 1lqyA1 GLY 107 HA3 0.13 0.21 0.66 -0.51 4.01 4.49 1lqyA1 GLU 108 H -0.03 0.28 0.18 -0.55 8.60 8.48 1lqyA1 GLU 108 HA -0.12 0.15 0.95 -0.75 4.29 4.52 1lqyA1 GLU 108 HB2 -0.40 -0.01 0.01 -0.04 2.09 1.65 1lqyA1 GLU 108 HB3 -0.27 0.06 0.07 -0.04 1.99 1.80 1lqyA1 GLU 108 HG2 -0.03 0.00 -0.07 -0.04 2.34 2.20 1lqyA1 GLU 108 HG3 0.02 -0.09 -0.18 -0.04 2.34 2.06 1lqyA1 GLY 109 H -0.22 0.17 0.20 -0.55 8.43 8.03 1lqyA1 GLY 109 HA2 -0.23 0.24 0.94 -0.51 4.01 4.45 1lqyA1 GLY 109 HA3 -0.10 0.05 0.29 -0.51 4.01 3.75 1lqyA1 CYS 110 H 0.06 0.36 0.22 -0.55 8.50 8.60 1lqyA1 CYS 110 HA 0.11 0.17 0.94 -0.75 4.58 5.05 1lqyA1 CYS 110 HB2 0.43 0.02 -0.09 -0.04 2.97 3.29 1lqyA1 CYS 110 HB3 0.41 -0.02 0.10 -0.04 2.97 3.42 1lqyA1 LEU 111 H 0.10 0.17 0.17 -0.55 8.37 8.26 1lqyA1 LEU 111 HA 0.06 0.13 0.38 -0.75 4.35 4.17 1lqyA1 LEU 111 HB2 0.02 -0.07 0.18 -0.04 1.64 1.74 1lqyA1 LEU 111 HB3 -0.01 0.08 -0.01 -0.04 1.64 1.66 1lqyA1 LEU 111 HG 0.08 0.02 0.01 -0.04 1.64 1.70 1lqyA1 LEU 111 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 1lqyA1 LEU 111 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 1lqyA1 SER 112 H 0.11 -0.04 -0.22 -0.55 8.46 7.77 1lqyA1 SER 112 HA 0.04 0.30 0.64 -0.75 4.49 4.72 1lqyA1 SER 112 HB2 0.10 -0.10 0.01 -0.04 3.95 3.92 1lqyA1 SER 112 HB3 0.04 -0.00 0.24 -0.04 3.93 4.16 1lqyA1 VAL 113 H 0.16 0.41 -0.40 -0.55 8.24 7.86 1lqyA1 VAL 113 HA 0.14 0.11 1.02 -0.75 4.13 4.65 1lqyA1 VAL 113 HB 0.36 -0.02 0.23 -0.04 2.12 2.64 1lqyA1 VAL 113 HG13 0.22 0.01 -0.08 -0.04 0.97 1.09 1lqyA1 VAL 113 HG23 0.37 -0.04 -0.10 -0.04 0.95 1.14 1lqyA1 ASP 114 H 0.08 0.18 0.05 -0.55 8.40 8.16 1lqyA1 ASP 114 HA 0.07 0.17 0.65 -0.75 4.63 4.77 1lqyA1 ASP 114 HB2 0.05 -0.01 0.19 -0.04 2.71 2.89 1lqyA1 ASP 114 HB3 0.04 -0.01 0.19 -0.04 2.70 2.88 1lqyA1 ARG 115 H 0.10 0.44 -0.15 -0.55 8.46 8.30 1lqyA1 ARG 115 HA 0.05 -0.00 0.36 -0.75 4.34 4.00 1lqyA1 ARG 115 HB2 0.03 0.03 0.00 -0.04 1.90 1.92 1lqyA1 ARG 115 HB3 0.03 0.22 0.17 -0.04 1.80 2.18 1lqyA1 ARG 115 HG2 0.04 -0.11 -0.47 -0.04 1.67 1.09 1lqyA1 ARG 115 HG3 0.05 -0.01 -0.30 -0.04 1.67 1.37 1lqyA1 ARG 115 HD2 -0.01 0.04 -0.10 -0.04 3.22 3.11 1lqyA1 ARG 115 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 1lqyA1 ASP 116 H 0.05 0.11 0.11 -0.55 8.40 8.12 1lqyA1 ASP 116 HA 0.09 0.06 0.45 -0.75 4.63 4.47 1lqyA1 ASP 116 HB2 0.05 -0.03 0.13 -0.04 2.71 2.82 1lqyA1 ASP 116 HB3 0.05 0.01 0.11 -0.04 2.70 2.82 1lqyA1 VAL 117 H 0.18 0.24 0.18 -0.55 8.24 8.28 1lqyA1 VAL 117 HA 0.05 0.15 0.76 -0.75 4.13 4.33 1lqyA1 VAL 117 HB 0.49 -0.01 0.21 -0.04 2.12 2.77 1lqyA1 VAL 117 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1lqyA1 VAL 117 HG23 0.06 0.04 -0.13 -0.04 0.95 0.88 1lqyA1 PRO 118 HA 0.11 0.08 0.44 -0.51 4.44 4.56 1lqyA1 PRO 118 HB2 0.22 -0.01 -0.06 -0.04 2.28 2.40 1lqyA1 PRO 118 HB3 0.17 -0.01 0.02 -0.04 2.02 2.16 1lqyA1 PRO 118 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 1lqyA1 PRO 118 HG3 0.07 0.01 0.02 -0.04 2.03 2.09 1lqyA1 PRO 118 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 1lqyA1 PRO 118 HD3 0.05 0.21 -0.06 -0.04 3.65 3.81 1lqyA1 GLY 119 H -0.14 0.09 0.06 -0.55 8.43 7.89 1lqyA1 GLY 119 HA2 -1.68 -0.06 0.18 -0.51 4.01 1.94 1lqyA1 GLY 119 HA3 -0.51 0.24 0.84 -0.51 4.01 4.07 1lqyA1 TYR 120 H -0.60 0.48 0.26 -0.55 8.29 7.88 1lqyA1 TYR 120 HA 0.00 0.04 0.53 -0.75 4.56 4.37 1lqyA1 TYR 120 HB2 -0.33 0.07 0.17 -0.04 3.06 2.92 1lqyA1 TYR 120 HB3 -0.44 -0.05 -0.07 -0.04 2.98 2.38 1lqyA1 TYR 120 HD2 -0.05 0.18 -0.09 -0.04 7.15 7.15 1lqyA1 TYR 120 HE2 0.23 0.12 -0.05 -0.04 6.85 7.10 1lqyA1 VAL 121 H 0.17 0.06 0.16 -0.55 8.24 8.08 1lqyA1 VAL 121 HA 0.06 0.28 0.63 -0.75 4.13 4.35 1lqyA1 VAL 121 HB 0.11 -0.14 0.14 -0.04 2.12 2.19 1lqyA1 VAL 121 HG13 0.09 0.03 -0.13 -0.04 0.97 0.92 1lqyA1 VAL 121 HG23 0.24 0.02 -0.11 -0.04 0.95 1.05 1lqyA1 LEU 122 H -0.02 0.52 0.16 -0.55 8.37 8.48 1lqyA1 LEU 122 HA 0.03 0.05 0.45 -0.75 4.35 4.13 1lqyA1 LEU 122 HB2 -0.07 0.04 0.12 -0.04 1.64 1.69 1lqyA1 LEU 122 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 1lqyA1 LEU 122 HG -0.07 0.16 0.08 -0.04 1.64 1.77 1lqyA1 LEU 122 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.78 1lqyA1 LEU 122 HD23 -0.18 -0.03 -0.20 -0.04 0.89 0.44 1lqyA1 ARG 123 H 0.01 0.58 0.43 -0.55 8.46 8.92 1lqyA1 ARG 123 HA -0.24 0.16 0.82 -0.75 4.34 4.32 1lqyA1 ARG 123 HB2 0.00 -0.05 -0.11 -0.04 1.90 1.71 1lqyA1 ARG 123 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.70 1lqyA1 ARG 123 HG2 0.01 0.20 -0.58 -0.04 1.67 1.26 1lqyA1 ARG 123 HG3 0.03 -0.14 -0.09 -0.04 1.67 1.43 1lqyA1 ARG 123 HD2 0.00 -0.06 -0.02 -0.04 3.22 3.10 1lqyA1 ARG 123 HD3 -0.06 0.11 -0.07 -0.04 3.22 3.15 1lqyA1 TYR 124 H -0.24 0.13 0.09 -0.55 8.29 7.72 1lqyA1 TYR 124 HA 0.01 0.21 0.59 -0.75 4.56 4.62 1lqyA1 TYR 124 HB2 -0.01 -0.06 0.01 -0.04 3.06 2.95 1lqyA1 TYR 124 HB3 0.05 -0.01 0.10 -0.04 2.98 3.08 1lqyA1 TYR 124 HD2 -0.08 0.04 -0.05 -0.04 7.15 7.02 1lqyA1 TYR 124 HE2 -0.24 0.00 -0.05 -0.04 6.85 6.52 1lqyA1 ALA 125 H 0.15 0.70 0.26 -0.55 8.40 8.96 1lqyA1 ALA 125 HA 0.04 0.02 0.34 -0.75 4.34 3.98 1lqyA1 ALA 125 HB3 0.04 -0.00 -0.10 -0.04 1.41 1.31 1lqyA1 ARG 126 H 0.10 0.15 -0.01 -0.55 8.46 8.15 1lqyA1 ARG 126 HA 0.01 0.29 1.01 -0.75 4.34 4.89 1lqyA1 ARG 126 HB2 0.01 -0.13 0.05 -0.04 1.90 1.79 1lqyA1 ARG 126 HB3 -0.01 0.09 0.01 -0.04 1.80 1.85 1lqyA1 ARG 126 HG2 -0.01 0.05 0.00 -0.04 1.67 1.68 1lqyA1 ARG 126 HG3 0.01 -0.10 -0.36 -0.04 1.67 1.18 1lqyA1 ARG 126 HD2 -0.01 0.04 -0.07 -0.04 3.22 3.14 1lqyA1 ARG 126 HD3 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1lqyA1 ILE 127 H -0.03 0.66 0.33 -0.55 8.25 8.67 1lqyA1 ILE 127 HA 0.02 0.17 0.91 -0.75 4.18 4.53 1lqyA1 ILE 127 HB 0.03 0.05 0.09 -0.04 1.89 2.01 1lqyA1 ILE 127 HG12 -0.06 -0.08 -0.10 -0.04 1.49 1.21 1lqyA1 ILE 127 HG13 -0.12 -0.01 -0.41 -0.04 1.21 0.62 1lqyA1 ILE 127 HG23 0.13 -0.00 -0.26 -0.04 0.93 0.76 1lqyA1 ILE 127 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.72 1lqyA1 THR 128 H -0.03 0.64 0.36 -0.55 8.28 8.70 1lqyA1 THR 128 HA -0.09 0.34 0.99 -0.75 4.39 4.87 1lqyA1 THR 128 HB -0.05 -0.05 0.12 -0.04 4.32 4.29 1lqyA1 THR 128 HG23 -0.05 -0.01 -0.23 -0.04 1.22 0.89 1lqyA1 VAL 129 H -0.15 0.58 0.30 -0.55 8.24 8.41 1lqyA1 VAL 129 HA -0.04 0.32 1.16 -0.75 4.13 4.81 1lqyA1 VAL 129 HB -0.34 -0.06 0.03 -0.04 2.12 1.71 1lqyA1 VAL 129 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 1lqyA1 VAL 129 HG23 -0.12 -0.02 -0.26 -0.04 0.95 0.51 1lqyA1 THR 130 H -0.01 0.55 0.42 -0.55 8.28 8.70 1lqyA1 THR 130 HA -0.02 0.42 1.17 -0.75 4.39 5.21 1lqyA1 THR 130 HB 0.01 0.03 0.12 -0.04 4.32 4.44 1lqyA1 THR 130 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.11 1lqyA1 GLY 131 H 0.02 0.47 0.37 -0.55 8.43 8.75 1lqyA1 GLY 131 HA2 0.07 0.32 0.38 -0.51 4.01 4.27 1lqyA1 GLY 131 HA3 0.07 -0.03 0.25 -0.51 4.01 3.79 1lqyA1 THR 132 H 0.15 0.58 0.29 -0.55 8.28 8.74 1lqyA1 THR 132 HA 0.10 0.29 1.04 -0.75 4.39 5.07 1lqyA1 THR 132 HB 0.21 -0.02 0.11 -0.04 4.32 4.59 1lqyA1 THR 132 HG23 0.12 0.05 -0.19 -0.04 1.22 1.16 1lqyA1 THR 133 H 0.12 0.52 0.26 -0.55 8.28 8.63 1lqyA1 THR 133 HA 0.07 0.36 0.79 -0.75 4.39 4.85 1lqyA1 THR 133 HB 0.08 -0.03 0.26 -0.04 4.32 4.60 1lqyA1 THR 133 HG23 0.13 0.09 0.05 -0.04 1.22 1.45 1lqyA1 LEU 134 H 0.03 0.23 0.24 -0.55 8.37 8.32 1lqyA1 LEU 134 HA 0.21 0.12 0.41 -0.75 4.35 4.34 1lqyA1 LEU 134 HB2 0.02 -0.03 0.15 -0.04 1.64 1.74 1lqyA1 LEU 134 HB3 0.05 0.04 0.04 -0.04 1.64 1.74 1lqyA1 LEU 134 HG -0.15 0.02 0.04 -0.04 1.64 1.51 1lqyA1 LEU 134 HD13 -0.03 0.00 0.00 -0.04 0.93 0.86 1lqyA1 LEU 134 HD23 0.04 0.01 0.07 -0.04 0.89 0.96 1lqyA1 ASP 135 H 0.08 -0.04 -0.35 -0.55 8.40 7.55 1lqyA1 ASP 135 HA 0.07 0.29 0.92 -0.75 4.63 5.16 1lqyA1 ASP 135 HB2 0.04 0.06 0.14 -0.04 2.71 2.91 1lqyA1 ASP 135 HB3 0.05 -0.02 0.00 -0.04 2.70 2.69 1lqyA1 GLY 136 H 0.13 0.52 -0.30 -0.55 8.43 8.22 1lqyA1 GLY 136 HA2 0.08 0.07 0.26 -0.51 4.01 3.91 1lqyA1 GLY 136 HA3 0.05 0.13 0.47 -0.51 4.01 4.15 1lqyA1 GLU 137 H 0.08 -0.07 -0.19 -0.55 8.60 7.86 1lqyA1 GLU 137 HA 0.05 0.15 0.58 -0.75 4.29 4.32 1lqyA1 GLU 137 HB2 0.05 0.04 0.01 -0.04 2.09 2.16 1lqyA1 GLU 137 HB3 0.07 -0.12 0.08 -0.04 1.99 1.99 1lqyA1 GLU 137 HG2 0.05 0.09 -0.39 -0.04 2.34 2.06 1lqyA1 GLU 137 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 1lqyA1 GLU 138 H 0.04 0.19 0.21 -0.55 8.60 8.49 1lqyA1 GLU 138 HA 0.05 0.22 0.85 -0.75 4.29 4.66 1lqyA1 GLU 138 HB2 0.03 -0.04 0.20 -0.04 2.09 2.23 1lqyA1 GLU 138 HB3 0.03 0.04 0.06 -0.04 1.99 2.08 1lqyA1 GLU 138 HG2 0.04 0.02 -0.07 -0.04 2.34 2.28 1lqyA1 GLU 138 HG3 0.03 0.01 0.13 -0.04 2.34 2.47 1lqyA1 VAL 139 H 0.04 0.63 0.38 -0.55 8.24 8.74 1lqyA1 VAL 139 HA 0.02 0.20 0.98 -0.75 4.13 4.58 1lqyA1 VAL 139 HB -0.00 -0.02 -0.05 -0.04 2.12 2.00 1lqyA1 VAL 139 HG13 0.08 0.02 -0.20 -0.04 0.97 0.83 1lqyA1 VAL 139 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.83 1lqyA1 THR 140 H -0.01 0.22 0.11 -0.55 8.28 8.05 1lqyA1 THR 140 HA -0.04 0.26 0.84 -0.75 4.39 4.70 1lqyA1 THR 140 HB -0.02 -0.03 0.16 -0.04 4.32 4.40 1lqyA1 THR 140 HG23 -0.03 -0.01 -0.14 -0.04 1.22 0.99 1lqyA1 LEU 141 H -0.13 0.85 0.24 -0.55 8.37 8.79 1lqyA1 LEU 141 HA -0.09 0.17 0.97 -0.75 4.35 4.65 1lqyA1 LEU 141 HB2 -0.37 0.02 0.10 -0.04 1.64 1.35 1lqyA1 LEU 141 HB3 -0.31 -0.00 -0.16 -0.04 1.64 1.13 1lqyA1 LEU 141 HG -0.37 0.01 -0.11 -0.04 1.64 1.13 1lqyA1 LEU 141 HD13 -0.12 0.02 -0.29 -0.04 0.93 0.50 1lqyA1 LEU 141 HD23 -0.73 0.01 -0.18 -0.04 0.89 -0.05 1lqyA1 ARG 142 H -0.05 0.21 0.15 -0.55 8.46 8.23 1lqyA1 ARG 142 HA -0.08 0.25 0.97 -0.75 4.34 4.72 1lqyA1 ARG 142 HB2 -0.02 -0.02 0.20 -0.04 1.90 2.02 1lqyA1 ARG 142 HB3 -0.03 0.02 0.05 -0.04 1.80 1.79 1lqyA1 ARG 142 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.56 1lqyA1 ARG 142 HG3 -0.04 -0.05 -0.21 -0.04 1.67 1.33 1lqyA1 ARG 142 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1lqyA1 ARG 142 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.10 1lqyA1 LEU 143 H -0.12 0.66 0.32 -0.55 8.37 8.67 1lqyA1 LEU 143 HA -0.12 0.16 0.93 -0.75 4.35 4.57 1lqyA1 LEU 143 HB2 -0.21 0.00 -0.10 -0.04 1.64 1.29 1lqyA1 LEU 143 HB3 -0.24 -0.06 -0.09 -0.04 1.64 1.21 1lqyA1 LEU 143 HG -0.29 -0.09 -0.59 -0.04 1.64 0.63 1lqyA1 LEU 143 HD13 -0.95 0.01 -0.20 -0.04 0.93 -0.25 1lqyA1 LEU 143 HD23 -0.21 0.01 -0.18 -0.04 0.89 0.47 1lqyA1 LYS 144 H -0.15 0.23 0.23 -0.55 8.42 8.18 1lqyA1 LYS 144 HA -0.03 0.36 0.94 -0.75 4.32 4.83 1lqyA1 LYS 144 HB2 -0.02 0.02 0.17 -0.04 1.87 2.00 1lqyA1 LYS 144 HB3 -0.03 0.05 -0.11 -0.04 1.79 1.66 1lqyA1 LYS 144 HG2 -0.05 -0.05 0.01 -0.04 1.46 1.33 1lqyA1 LYS 144 HG3 -0.04 -0.06 -0.20 -0.04 1.46 1.12 1lqyA1 LYS 144 HD2 -0.01 0.03 -0.03 -0.04 1.69 1.63 1lqyA1 LYS 144 HD3 -0.01 0.04 -0.06 -0.04 1.68 1.61 1lqyA1 LYS 144 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 1lqyA1 LYS 144 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1lqyA1 GLY 145 H -0.02 0.42 0.24 -0.55 8.43 8.52 1lqyA1 GLY 145 HA2 -0.03 0.11 0.34 -0.51 4.01 3.92 1lqyA1 GLY 145 HA3 -0.04 -0.04 0.40 -0.51 4.01 3.82 1lqyA1 LEU 146 H -0.04 0.09 0.19 -0.55 8.37 8.07 1lqyA1 LEU 146 HA -0.01 0.05 0.34 -0.75 4.35 3.97 1lqyA1 LEU 146 HB2 -0.02 -0.01 0.13 -0.04 1.64 1.70 1lqyA1 LEU 146 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 1lqyA1 LEU 146 HG -0.00 -0.01 -0.26 -0.04 1.64 1.32 1lqyA1 LEU 146 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.90 1lqyA1 LEU 146 HD23 -0.00 0.04 0.00 -0.04 0.89 0.89 1lqyA1 PRO 147 HA 0.03 0.07 0.48 -0.51 4.44 4.51 1lqyA1 PRO 147 HB2 -0.38 0.02 0.02 -0.04 2.28 1.89 1lqyA1 PRO 147 HB3 -0.34 0.05 0.02 -0.04 2.02 1.71 1lqyA1 PRO 147 HG2 -0.69 0.03 0.05 -0.04 2.03 1.37 1lqyA1 PRO 147 HG3 -0.22 0.06 -0.07 -0.04 2.03 1.76 1lqyA1 PRO 147 HD2 -0.14 0.35 0.13 -0.04 3.68 3.97 1lqyA1 PRO 147 HD3 -0.07 -0.04 0.12 -0.04 3.65 3.61 1lqyA1 ALA 148 H -0.07 0.42 -0.53 -0.55 8.40 7.68 1lqyA1 ALA 148 HA 0.00 -0.02 0.18 -0.75 4.34 3.75 1lqyA1 ALA 148 HB3 -0.01 0.03 -0.38 -0.04 1.41 1.00 1lqyA1 ILE 149 H 0.02 0.47 -0.27 -0.55 8.25 7.92 1lqyA1 ILE 149 HA 0.05 0.05 0.36 -0.75 4.18 3.88 1lqyA1 ILE 149 HB 0.01 0.08 0.10 -0.04 1.89 2.04 1lqyA1 ILE 149 HG12 0.02 0.04 -0.13 -0.04 1.49 1.38 1lqyA1 ILE 149 HG13 0.01 0.15 -0.19 -0.04 1.21 1.14 1lqyA1 ILE 149 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1lqyA1 ILE 149 HD13 0.00 -0.03 -0.18 -0.04 0.88 0.63 1lqyA1 VAL 150 H 0.06 0.58 -0.14 -0.55 8.24 8.19 1lqyA1 VAL 150 HA 0.01 0.01 0.34 -0.75 4.13 3.73 1lqyA1 VAL 150 HB 0.05 0.07 0.10 -0.04 2.12 2.30 1lqyA1 VAL 150 HG13 -0.07 0.02 -0.11 -0.04 0.97 0.76 1lqyA1 VAL 150 HG23 -0.01 0.08 0.00 -0.04 0.95 0.98 1lqyA1 PHE 151 H 0.33 0.53 -0.20 -0.55 8.34 8.44 1lqyA1 PHE 151 HA 0.04 -0.00 0.33 -0.75 4.62 4.24 1lqyA1 PHE 151 HB2 -0.00 0.12 0.03 -0.04 3.15 3.25 1lqyA1 PHE 151 HB3 0.01 -0.02 -0.15 -0.04 3.06 2.86 1lqyA1 PHE 151 HD2 -0.01 0.14 -0.11 -0.04 7.28 7.26 1lqyA1 PHE 151 HE2 0.02 -0.01 -0.18 -0.04 7.38 7.16 1lqyA1 PHE 151 HZ -0.20 -0.03 -0.20 -0.04 7.32 6.85 1lqyA1 GLN 152 H 0.16 0.53 -0.26 -0.55 8.47 8.35 1lqyA1 GLN 152 HA 0.09 -0.01 0.36 -0.75 4.36 4.05 1lqyA1 GLN 152 HB2 0.05 0.11 0.12 -0.04 2.15 2.39 1lqyA1 GLN 152 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 1lqyA1 GLN 152 HG2 0.11 -0.05 -0.02 -0.04 2.40 2.40 1lqyA1 GLN 152 HG3 0.11 0.12 0.00 -0.04 2.39 2.58 1lqyA1 GLN 152 HE21 0.08 0.38 -0.13 -0.04 6.97 7.25 1lqyA1 GLN 152 HE22 0.08 0.06 -0.45 -0.04 7.69 7.34 1lqyA1 HIS 153 H 0.14 0.60 -0.16 -0.55 8.41 8.45 1lqyA1 HIS 153 HA -0.08 0.03 0.36 -0.75 4.63 4.18 1lqyA1 HIS 153 HB2 -0.03 0.03 0.08 -0.04 3.26 3.30 1lqyA1 HIS 153 HB3 -0.01 0.10 0.16 -0.04 3.20 3.40 1lqyA1 HIS 153 HD2 0.08 -0.00 -0.37 -0.04 6.97 6.64 1lqyA1 HIS 153 HE1 -0.08 -0.00 -0.05 -0.04 7.75 7.57 1lqyA1 GLU 154 H 0.12 0.58 -0.12 -0.55 8.60 8.64 1lqyA1 GLU 154 HA 0.28 0.00 0.39 -0.75 4.29 4.20 1lqyA1 GLU 154 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 1lqyA1 GLU 154 HB3 0.05 -0.05 -0.06 -0.04 1.99 1.89 1lqyA1 GLU 154 HG2 -0.02 0.22 0.01 -0.04 2.34 2.51 1lqyA1 GLU 154 HG3 -0.04 0.05 0.02 -0.04 2.34 2.32 1lqyA1 ILE 155 H 0.07 0.71 -0.10 -0.55 8.25 8.38 1lqyA1 ILE 155 HA 0.06 0.01 0.40 -0.75 4.18 3.89 1lqyA1 ILE 155 HB 0.07 0.08 0.05 -0.04 1.89 2.06 1lqyA1 ILE 155 HG12 0.10 0.01 -0.16 -0.04 1.49 1.40 1lqyA1 ILE 155 HG13 0.12 -0.01 -0.05 -0.04 1.21 1.22 1lqyA1 ILE 155 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 1lqyA1 ILE 155 HD13 0.18 -0.05 -0.25 -0.04 0.88 0.72 1lqyA1 ASP 156 H -0.04 0.53 -0.36 -0.55 8.40 7.98 1lqyA1 ASP 156 HA -0.06 -0.02 0.31 -0.75 4.63 4.11 1lqyA1 ASP 156 HB2 -0.25 0.16 0.15 -0.04 2.71 2.73 1lqyA1 ASP 156 HB3 -0.24 0.09 -0.15 -0.04 2.70 2.36 1lqyA1 HIS 157 H -0.13 0.33 -0.21 -0.55 8.41 7.84 1lqyA1 HIS 157 HA -0.06 0.13 0.44 -0.75 4.63 4.39 1lqyA1 HIS 157 HB2 -0.01 0.18 0.17 -0.04 3.26 3.56 1lqyA1 HIS 157 HB3 -0.02 -0.08 -0.03 -0.04 3.20 3.03 1lqyA1 HIS 157 HD2 0.10 -0.07 0.01 -0.04 6.97 6.96 1lqyA1 HIS 157 HE1 0.01 -0.10 0.02 -0.04 7.75 7.63 1lqyA1 LEU 158 H 0.07 0.36 -0.33 -0.55 8.37 7.92 1lqyA1 LEU 158 HA 0.05 0.01 0.53 -0.75 4.35 4.18 1lqyA1 LEU 158 HB2 0.04 0.18 0.06 -0.04 1.64 1.88 1lqyA1 LEU 158 HB3 0.04 -0.09 0.10 -0.04 1.64 1.66 1lqyA1 LEU 158 HG 0.06 0.16 0.08 -0.04 1.64 1.90 1lqyA1 LEU 158 HD13 0.05 -0.03 -0.06 -0.04 0.93 0.85 1lqyA1 LEU 158 HD23 0.04 0.01 0.07 -0.04 0.89 0.97 1lqyA1 ASN 159 H 0.01 0.49 -0.40 -0.55 8.53 8.09 1lqyA1 ASN 159 HA 0.01 0.10 0.91 -0.75 4.76 5.03 1lqyA1 ASN 159 HB2 -0.01 0.04 0.09 -0.04 2.88 2.95 1lqyA1 ASN 159 HB3 -0.00 -0.06 0.14 -0.04 2.79 2.83 1lqyA1 ASN 159 HD21 0.02 -0.06 -0.08 -0.04 7.03 6.87 1lqyA1 ASN 159 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.58 1lqyA1 GLY 160 H 0.02 0.32 -0.29 -0.55 8.43 7.93 1lqyA1 GLY 160 HA2 0.02 0.23 0.23 -0.51 4.01 3.98 1lqyA1 GLY 160 HA3 0.00 0.05 0.10 -0.51 4.01 3.66 1lqyA1 ILE 161 H -0.06 0.48 -0.13 -0.55 8.25 7.99 1lqyA1 ILE 161 HA -0.11 0.11 0.81 -0.75 4.18 4.24 1lqyA1 ILE 161 HB -0.11 -0.04 -0.01 -0.04 1.89 1.69 1lqyA1 ILE 161 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 1lqyA1 ILE 161 HG13 -0.04 0.17 -0.35 -0.04 1.21 0.95 1lqyA1 ILE 161 HG23 -0.14 -0.03 -0.21 -0.04 0.93 0.51 1lqyA1 ILE 161 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.70 1lqyA1 MET 162 H -0.26 0.16 0.11 -0.55 8.47 7.94 1lqyA1 MET 162 HA -0.36 0.19 0.74 -0.75 4.52 4.33 1lqyA1 MET 162 HB2 -1.03 -0.03 -0.02 -0.04 2.15 1.03 1lqyA1 MET 162 HB3 -0.88 -0.09 0.03 -0.04 2.03 1.05 1lqyA1 MET 162 HG2 -0.18 0.11 -0.20 -0.04 2.63 2.33 1lqyA1 MET 162 HG3 -0.18 -0.02 -0.08 -0.04 2.56 2.24 1lqyA1 MET 162 HE3 0.07 -0.03 -0.06 -0.04 2.10 2.04 1lqyA1 PHE 163 H -0.16 0.16 0.09 -0.55 8.34 7.87 1lqyA1 PHE 163 HA -0.23 0.12 0.27 -0.75 4.62 4.03 1lqyA1 PHE 163 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.11 1lqyA1 PHE 163 HB3 -0.18 0.02 0.07 -0.04 3.06 2.92 1lqyA1 PHE 163 HD2 0.02 -0.02 -0.17 -0.04 7.28 7.07 1lqyA1 PHE 163 HE2 0.14 0.07 -0.01 -0.04 7.38 7.54 1lqyA1 PHE 163 HZ 0.16 0.05 0.07 -0.04 7.32 7.56 1lqyA1 TYR 164 H -1.63 0.07 -0.22 -0.55 8.29 5.95 1lqyA1 TYR 164 HA -0.21 0.15 0.30 -0.75 4.56 4.05 1lqyA1 TYR 164 HB2 -0.26 0.07 0.05 -0.04 3.06 2.88 1lqyA1 TYR 164 HB3 -0.60 0.05 0.02 -0.04 2.98 2.41 1lqyA1 TYR 164 HD2 -0.67 0.05 -0.17 -0.04 7.15 6.32 1lqyA1 TYR 164 HE2 -0.16 0.01 -0.07 -0.04 6.85 6.59 1lqyA1 ASP 165 H -0.35 0.45 -0.59 -0.55 8.40 7.37 1lqyA1 ASP 165 HA -0.02 0.05 0.44 -0.75 4.63 4.35 1lqyA1 ASP 165 HB2 -0.15 0.14 0.04 -0.04 2.71 2.70 1lqyA1 ASP 165 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.60 1lqyA1 ARG 166 H -0.07 0.48 -0.23 -0.55 8.46 8.08 1lqyA1 ARG 166 HA -0.05 0.16 0.76 -0.75 4.34 4.45 1lqyA1 ARG 166 HB2 -0.03 0.05 0.08 -0.04 1.90 1.96 1lqyA1 ARG 166 HB3 -0.06 0.01 0.19 -0.04 1.80 1.90 1lqyA1 ARG 166 HG2 -0.09 -0.00 -0.09 -0.04 1.67 1.45 1lqyA1 ARG 166 HG3 -0.09 -0.06 -0.18 -0.04 1.67 1.30 1lqyA1 ARG 166 HD2 -0.08 -0.04 -0.07 -0.04 3.22 2.99 1lqyA1 ARG 166 HD3 -0.13 0.12 0.00 -0.04 3.22 3.17 1lqyA1 ILE 167 H -0.02 0.34 -0.45 -0.55 8.25 7.56 1lqyA1 ILE 167 HA -0.04 0.34 0.89 -0.75 4.18 4.62 1lqyA1 ILE 167 HB -0.02 0.08 0.02 -0.04 1.89 1.93 1lqyA1 ILE 167 HG12 0.04 0.09 -0.50 -0.04 1.49 1.08 1lqyA1 ILE 167 HG13 0.09 -0.10 -0.21 -0.04 1.21 0.94 1lqyA1 ILE 167 HG23 -0.14 0.07 -0.06 -0.04 0.93 0.76 1lqyA1 ILE 167 HD13 0.12 0.02 -0.19 -0.04 0.88 0.79 1lqyA1 ASN 168 H -0.09 0.20 0.15 -0.55 8.53 8.24 1lqyA1 ASN 168 HA -0.05 0.09 0.38 -0.75 4.76 4.43 1lqyA1 ASN 168 HB2 -0.06 0.06 0.14 -0.04 2.88 2.97 1lqyA1 ASN 168 HB3 -0.09 0.13 0.08 -0.04 2.79 2.87 1lqyA1 ASN 168 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 1lqyA1 ASN 168 HD22 -0.03 0.05 0.01 -0.04 7.74 7.74 1lqyA1 PRO 169 HA -0.05 0.16 0.45 -0.51 4.44 4.49 1lqyA1 PRO 169 HB2 -0.03 -0.02 0.01 -0.04 2.28 2.20 1lqyA1 PRO 169 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 1lqyA1 PRO 169 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.94 1lqyA1 PRO 169 HG3 -0.02 0.06 0.07 -0.04 2.03 2.09 1lqyA1 PRO 169 HD2 -0.03 -0.04 0.19 -0.04 3.68 3.76 1lqyA1 PRO 169 HD3 -0.03 0.33 0.22 -0.04 3.65 4.12 1lqyA1 ALA 170 H -0.03 0.01 -0.33 -0.55 8.40 7.50 1lqyA1 ALA 170 HA -0.02 0.17 0.68 -0.75 4.34 4.42 1lqyA1 ALA 170 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1lqyA1 ASP 171 H -0.04 0.13 -0.19 -0.55 8.40 7.75 1lqyA1 ASP 171 HA -0.01 0.21 0.64 -0.75 4.63 4.72 1lqyA1 ASP 171 HB2 0.01 0.07 -0.08 -0.04 2.71 2.66 1lqyA1 ASP 171 HB3 -0.00 -0.07 0.12 -0.04 2.70 2.71 1lqyA1 PRO 172 HA -0.23 0.17 0.51 -0.51 4.44 4.38 1lqyA1 PRO 172 HB2 -0.74 -0.08 -0.15 -0.04 2.28 1.27 1lqyA1 PRO 172 HB3 -0.25 0.20 0.05 -0.04 2.02 1.98 1lqyA1 PRO 172 HG2 -0.04 -0.06 -0.03 -0.04 2.03 1.86 1lqyA1 PRO 172 HG3 -0.08 0.10 -0.03 -0.04 2.03 1.97 1lqyA1 PRO 172 HD2 -0.01 0.06 0.10 -0.04 3.68 3.79 1lqyA1 PRO 172 HD3 -0.06 0.26 -0.13 -0.04 3.65 3.67 1lqyA1 PHE 173 H -0.05 0.07 -0.44 -0.55 8.34 7.37 1lqyA1 PHE 173 HA -0.67 0.19 0.91 -0.75 4.62 4.30 1lqyA1 PHE 173 HB2 -0.15 -0.02 0.01 -0.04 3.15 2.95 1lqyA1 PHE 173 HB3 -0.27 0.02 0.12 -0.04 3.06 2.88 1lqyA1 PHE 173 HD2 -0.69 0.03 -0.05 -0.04 7.28 6.53 1lqyA1 PHE 173 HE2 -0.14 0.08 -0.09 -0.04 7.38 7.19 1lqyA1 PHE 173 HZ -0.07 -0.02 -0.03 -0.04 7.32 7.16 1lqyA1 GLN 174 H -0.06 0.46 -0.32 -0.55 8.47 8.01 1lqyA1 GLN 174 HA 0.06 -0.04 0.37 -0.75 4.36 3.99 1lqyA1 GLN 174 HB2 -0.01 0.06 0.14 -0.04 2.15 2.30 1lqyA1 GLN 174 HB3 -0.01 0.01 0.04 -0.04 2.02 2.01 1lqyA1 GLN 174 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.26 1lqyA1 GLN 174 HG3 0.02 0.04 -0.32 -0.04 2.39 2.09 1lqyA1 GLN 174 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 1lqyA1 GLN 174 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1lqyA1 VAL 175 H 0.09 0.08 0.15 -0.55 8.24 8.01 1lqyA1 VAL 175 HA 0.10 0.21 0.68 -0.75 4.13 4.36 1lqyA1 VAL 175 HB 0.09 -0.08 0.15 -0.04 2.12 2.23 1lqyA1 VAL 175 HG13 0.12 0.00 -0.10 -0.04 0.97 0.95 1lqyA1 VAL 175 HG23 0.19 0.01 0.03 -0.04 0.95 1.14 1lqyA1 PRO 176 HA 0.02 0.02 0.56 -0.51 4.44 4.53 1lqyA1 PRO 176 HB2 0.03 -0.03 -0.07 -0.04 2.28 2.17 1lqyA1 PRO 176 HB3 -0.00 0.04 -0.00 -0.04 2.02 2.01 1lqyA1 PRO 176 HG2 -0.13 -0.01 -0.05 -0.04 2.03 1.80 1lqyA1 PRO 176 HG3 -0.11 0.09 -0.05 -0.04 2.03 1.92 1lqyA1 PRO 176 HD2 -0.06 0.04 0.10 -0.04 3.68 3.72 1lqyA1 PRO 176 HD3 -0.18 0.50 0.27 -0.04 3.65 4.19 1lqyA1 ASP 177 H 0.03 0.13 0.17 -0.55 8.40 8.19 1lqyA1 ASP 177 HA 0.04 0.02 0.42 -0.75 4.63 4.35 1lqyA1 ASP 177 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1lqyA1 ASP 177 HB3 0.03 -0.01 0.18 -0.04 2.70 2.86 1lqyA1 GLY 178 H 0.04 0.16 0.20 -0.55 8.43 8.29 1lqyA1 GLY 178 HA2 0.03 -0.03 0.36 -0.51 4.01 3.87 1lqyA1 GLY 178 HA3 0.03 0.10 0.60 -0.51 4.01 4.24 1lqyA1 ALA 179 H 0.07 0.41 -0.42 -0.55 8.40 7.92 1lqyA1 ALA 179 HA 0.07 0.12 0.54 -0.75 4.34 4.32 1lqyA1 ALA 179 HB3 0.20 0.00 -0.12 -0.04 1.41 1.45 1lqyA1 ILE 180 H 0.01 0.59 0.41 -0.55 8.25 8.71 1lqyA1 ILE 180 HA -0.08 0.18 0.68 -0.75 4.18 4.20 1lqyA1 ILE 180 HB -0.07 -0.11 0.25 -0.04 1.89 1.92 1lqyA1 ILE 180 HG12 -0.03 0.01 0.03 -0.04 1.49 1.46 1lqyA1 ILE 180 HG13 -0.01 0.11 0.09 -0.04 1.21 1.35 1lqyA1 ILE 180 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.62 1lqyA1 ILE 180 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.80 1lqyA1 PRO 181 HA -1.44 0.15 0.64 -0.51 4.44 3.28 1lqyA1 PRO 181 HB2 -0.27 -0.01 -0.02 -0.04 2.28 1.94 1lqyA1 PRO 181 HB3 -0.54 0.04 0.03 -0.04 2.02 1.52 1lqyA1 PRO 181 HG2 -0.10 -0.01 0.10 -0.04 2.03 1.98 1lqyA1 PRO 181 HG3 -0.06 0.09 0.06 -0.04 2.03 2.07 1lqyA1 PRO 181 HD2 -0.13 0.01 0.27 -0.04 3.68 3.79 1lqyA1 PRO 181 HD3 -0.10 0.42 0.41 -0.04 3.65 4.34 1lqyA1 ILE 182 H -0.42 0.75 0.43 -0.55 8.25 8.46 1lqyA1 ILE 182 HA -0.13 0.17 0.98 -0.75 4.18 4.44 1lqyA1 ILE 182 HB -0.12 -0.00 0.05 -0.04 1.89 1.78 1lqyA1 ILE 182 HG12 -0.10 0.01 -0.09 -0.04 1.49 1.28 1lqyA1 ILE 182 HG13 -0.18 0.14 -0.35 -0.04 1.21 0.76 1lqyA1 ILE 182 HG23 -0.05 -0.03 -0.08 -0.04 0.93 0.72 1lqyA1 ILE 182 HD13 -0.06 -0.04 -0.09 -0.04 0.88 0.65 1lqyA1 GLY 183 H -0.06 0.26 0.04 -0.55 8.43 8.12 1lqyA1 GLY 183 HA2 -0.02 -0.04 0.40 -0.51 4.01 3.85 1lqyA1 GLY 183 HA3 -0.02 0.08 0.58 -0.51 4.01 4.14 1lqyA1 ARG 184 H -0.01 0.13 0.07 -0.55 8.46 8.10 1lqyA1 ARG 184 HA -0.01 0.28 0.74 -0.75 4.34 4.60 1lqyA1 ARG 184 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.83 1lqyA1 ARG 184 HB3 -0.00 0.04 0.10 -0.04 1.80 1.89 1lqyA1 ARG 184 HG2 -0.00 0.02 0.05 -0.04 1.67 1.69 1lqyA1 ARG 184 HG3 -0.00 0.03 0.08 -0.04 1.67 1.74 1lqyA1 ARG 184 HD2 -0.01 0.04 0.03 -0.04 3.22 3.24 1lqyA1 ARG 184 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09