============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 3 0.840 17.273 30.741 27.116 -99.200 -91.000 HIS 4 0.900 19.211 29.320 35.502 -99.200 -91.000 PHE 15 1.000 11.381 27.219 34.367 -99.200 -91.000 TYR 34 0.840 14.201 30.303 19.187 -99.200 -91.000 HIS 37 0.900 17.789 37.555 21.487 -99.200 -91.000 HIS 55 0.900 13.694 15.901 27.791 -99.200 -91.000 HIS 57 0.900 7.665 17.702 27.857 -99.200 -91.000 PHE 60 1.000 1.166 28.270 27.094 -99.200 -91.000 TYR 62 0.840 -1.985 38.309 33.602 -99.200 -91.000 HIS 103 0.900 -14.074 52.043 34.178 -99.200 -91.000 HIS 108 0.900 -18.589 62.991 29.985 -99.200 -91.000 TYR 113 0.840 -10.866 53.932 24.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aqtA1 SER 2 HA 0.07 -0.03 0.21 -0.75 4.49 3.99 1aqtA1 SER 2 HB2 0.04 -0.04 0.03 -0.04 3.95 3.94 1aqtA1 SER 2 HB3 0.04 -0.02 0.07 -0.04 3.93 3.99 1aqtA1 THR 3 H 0.09 0.33 0.21 -0.55 8.28 8.36 1aqtA1 THR 3 HA 0.01 0.25 0.73 -0.75 4.39 4.63 1aqtA1 THR 3 HB 0.03 -0.08 -0.22 -0.04 4.32 4.00 1aqtA1 THR 3 HG23 0.01 -0.03 -0.11 -0.04 1.22 1.05 1aqtA1 TYR 4 H -0.26 0.52 0.35 -0.55 8.29 8.35 1aqtA1 TYR 4 HA 0.06 0.13 0.60 -0.75 4.56 4.60 1aqtA1 TYR 4 HB2 0.05 0.08 0.04 -0.04 3.06 3.18 1aqtA1 TYR 4 HB3 0.04 -0.04 0.03 -0.04 2.98 2.97 1aqtA1 TYR 4 HD2 0.02 0.08 -0.36 -0.04 7.15 6.85 1aqtA1 TYR 4 HE2 -0.06 0.05 -0.34 -0.04 6.85 6.45 1aqtA1 HIS 5 H 0.29 0.62 0.32 -0.55 8.41 9.10 1aqtA1 HIS 5 HA 0.02 0.12 0.71 -0.75 4.63 4.73 1aqtA1 HIS 5 HB2 0.05 -0.00 0.10 -0.04 3.26 3.36 1aqtA1 HIS 5 HB3 0.08 -0.01 0.16 -0.04 3.20 3.39 1aqtA1 HIS 5 HD2 -0.00 -0.05 -0.12 -0.04 6.97 6.75 1aqtA1 HIS 5 HE1 0.01 -0.01 -0.13 -0.04 7.75 7.57 1aqtA1 LEU 6 H -0.45 0.56 0.36 -0.55 8.37 8.30 1aqtA1 LEU 6 HA 0.04 0.38 1.04 -0.75 4.35 5.06 1aqtA1 LEU 6 HB2 -0.10 0.01 -0.17 -0.04 1.64 1.33 1aqtA1 LEU 6 HB3 -0.03 0.03 0.04 -0.04 1.64 1.64 1aqtA1 LEU 6 HG -0.00 -0.05 -0.52 -0.04 1.64 1.02 1aqtA1 LEU 6 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 1aqtA1 LEU 6 HD23 -0.44 -0.01 -0.21 -0.04 0.89 0.19 1aqtA1 ASP 7 H 0.05 0.62 0.32 -0.55 8.40 8.84 1aqtA1 ASP 7 HA 0.06 0.26 0.97 -0.75 4.63 5.18 1aqtA1 ASP 7 HB2 0.09 0.03 0.16 -0.04 2.71 2.96 1aqtA1 ASP 7 HB3 0.06 -0.03 0.02 -0.04 2.70 2.71 1aqtA1 VAL 8 H 0.13 0.60 0.16 -0.55 8.24 8.57 1aqtA1 VAL 8 HA 0.02 0.27 1.10 -0.75 4.13 4.76 1aqtA1 VAL 8 HB 0.09 -0.11 0.10 -0.04 2.12 2.16 1aqtA1 VAL 8 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 1aqtA1 VAL 8 HG23 -0.04 0.01 -0.20 -0.04 0.95 0.68 1aqtA1 VAL 9 H 0.02 0.60 0.30 -0.55 8.24 8.61 1aqtA1 VAL 9 HA 0.02 0.08 1.13 -0.75 4.13 4.61 1aqtA1 VAL 9 HB 0.01 0.19 0.10 -0.04 2.12 2.38 1aqtA1 VAL 9 HG13 0.03 -0.04 -0.16 -0.04 0.97 0.76 1aqtA1 VAL 9 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 1aqtA1 SER 10 H 0.01 0.73 0.38 -0.55 8.46 9.03 1aqtA1 SER 10 HA -0.00 0.30 0.89 -0.75 4.49 4.92 1aqtA1 SER 10 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 1aqtA1 SER 10 HB3 0.00 -0.03 -0.07 -0.04 3.93 3.79 1aqtA1 ALA 11 H 0.00 0.27 0.22 -0.55 8.40 8.34 1aqtA1 ALA 11 HA 0.00 0.09 0.32 -0.75 4.34 4.00 1aqtA1 ALA 11 HB3 0.00 0.01 0.15 -0.04 1.41 1.53 1aqtA1 GLU 12 H 0.01 -0.11 -0.27 -0.55 8.60 7.68 1aqtA1 GLU 12 HA 0.01 0.31 1.02 -0.75 4.29 4.87 1aqtA1 GLU 12 HB2 0.01 -0.04 0.01 -0.04 2.09 2.02 1aqtA1 GLU 12 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1aqtA1 GLU 12 HG2 0.01 0.02 -0.03 -0.04 2.34 2.29 1aqtA1 GLU 12 HG3 0.00 0.09 -0.21 -0.04 2.34 2.18 1aqtA1 GLN 13 H 0.01 -0.06 0.03 -0.55 8.47 7.91 1aqtA1 GLN 13 HA 0.01 0.31 1.04 -0.75 4.36 4.96 1aqtA1 GLN 13 HB2 0.02 -0.08 -0.08 -0.04 2.15 1.97 1aqtA1 GLN 13 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 1aqtA1 GLN 13 HG2 0.01 0.10 -0.13 -0.04 2.40 2.34 1aqtA1 GLN 13 HG3 0.01 -0.16 -0.31 -0.04 2.39 1.89 1aqtA1 GLN 13 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1aqtA1 GLN 13 HE22 0.02 0.04 -0.04 -0.04 7.69 7.66 1aqtA1 GLN 14 H 0.01 0.26 0.02 -0.55 8.47 8.21 1aqtA1 GLN 14 HA 0.02 0.16 0.99 -0.75 4.36 4.78 1aqtA1 GLN 14 HB2 0.01 0.02 -0.00 -0.04 2.15 2.13 1aqtA1 GLN 14 HB3 -0.00 -0.01 0.19 -0.04 2.02 2.16 1aqtA1 GLN 14 HG2 -0.01 -0.02 -0.18 -0.04 2.40 2.15 1aqtA1 GLN 14 HG3 0.02 0.03 0.00 -0.04 2.39 2.40 1aqtA1 GLN 14 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.91 1aqtA1 GLN 14 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 1aqtA1 MET 15 H 0.03 0.19 0.01 -0.55 8.47 8.16 1aqtA1 MET 15 HA 0.04 0.00 0.40 -0.75 4.52 4.22 1aqtA1 MET 15 HB2 0.06 0.03 -0.04 -0.04 2.15 2.16 1aqtA1 MET 15 HB3 0.06 -0.05 -0.06 -0.04 2.03 1.93 1aqtA1 MET 15 HG2 0.03 0.00 -0.15 -0.04 2.63 2.47 1aqtA1 MET 15 HG3 0.02 -0.03 -0.20 -0.04 2.56 2.32 1aqtA1 MET 15 HE3 0.04 -0.02 -0.22 -0.04 2.10 1.86 1aqtA1 PHE 16 H 0.11 0.48 0.04 -0.55 8.34 8.42 1aqtA1 PHE 16 HA -0.04 0.15 0.54 -0.75 4.62 4.51 1aqtA1 PHE 16 HB2 -0.05 0.08 -0.25 -0.04 3.15 2.89 1aqtA1 PHE 16 HB3 -0.06 -0.11 -0.10 -0.04 3.06 2.75 1aqtA1 PHE 16 HD2 -0.09 0.05 -0.20 -0.04 7.28 7.00 1aqtA1 PHE 16 HE2 -0.14 0.08 -0.12 -0.04 7.38 7.17 1aqtA1 PHE 16 HZ -0.12 0.06 -0.20 -0.04 7.32 7.02 1aqtA1 SER 17 H -1.06 0.19 0.01 -0.55 8.46 7.05 1aqtA1 SER 17 HA -0.12 0.34 0.74 -0.75 4.49 4.69 1aqtA1 SER 17 HB2 -0.03 0.08 0.00 -0.04 3.95 3.96 1aqtA1 SER 17 HB3 -0.13 -0.03 0.05 -0.04 3.93 3.78 1aqtA1 GLY 18 H -0.32 0.56 0.34 -0.55 8.43 8.46 1aqtA1 GLY 18 HA2 -0.06 0.05 0.42 -0.51 4.01 3.91 1aqtA1 GLY 18 HA3 -0.27 0.09 0.49 -0.51 4.01 3.81 1aqtA1 LEU 19 H -0.02 0.13 0.20 -0.55 8.37 8.13 1aqtA1 LEU 19 HA -0.07 0.28 0.75 -0.75 4.35 4.56 1aqtA1 LEU 19 HB2 -0.02 -0.04 0.16 -0.04 1.64 1.70 1aqtA1 LEU 19 HB3 -0.03 0.06 0.02 -0.04 1.64 1.65 1aqtA1 LEU 19 HG 0.06 -0.07 0.03 -0.04 1.64 1.61 1aqtA1 LEU 19 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1aqtA1 LEU 19 HD23 0.09 0.02 -0.23 -0.04 0.89 0.72 1aqtA1 VAL 20 H -0.32 0.58 0.43 -0.55 8.24 8.38 1aqtA1 VAL 20 HA -0.14 0.03 1.00 -0.75 4.13 4.27 1aqtA1 VAL 20 HB -0.29 0.18 0.08 -0.04 2.12 2.05 1aqtA1 VAL 20 HG13 -0.25 -0.01 -0.27 -0.04 0.97 0.39 1aqtA1 VAL 20 HG23 -0.68 0.01 -0.22 -0.04 0.95 0.02 1aqtA1 GLU 21 H -0.15 0.56 0.26 -0.55 8.60 8.73 1aqtA1 GLU 21 HA -0.04 0.22 0.84 -0.75 4.29 4.55 1aqtA1 GLU 21 HB2 -0.04 0.01 0.09 -0.04 2.09 2.10 1aqtA1 GLU 21 HB3 0.02 0.03 0.12 -0.04 1.99 2.12 1aqtA1 GLU 21 HG2 -0.01 0.14 0.03 -0.04 2.34 2.45 1aqtA1 GLU 21 HG3 -0.05 -0.06 -0.14 -0.04 2.34 2.05 1aqtA1 LYS 22 H -0.17 0.29 0.24 -0.55 8.42 8.22 1aqtA1 LYS 22 HA -0.03 0.29 0.55 -0.75 4.32 4.38 1aqtA1 LYS 22 HB2 -0.65 -0.01 0.05 -0.04 1.87 1.22 1aqtA1 LYS 22 HB3 -0.44 0.15 -0.15 -0.04 1.79 1.32 1aqtA1 LYS 22 HG2 -0.12 -0.09 -0.13 -0.04 1.46 1.08 1aqtA1 LYS 22 HG3 -0.18 -0.04 -0.28 -0.04 1.46 0.91 1aqtA1 LYS 22 HD2 0.01 0.04 -0.13 -0.04 1.69 1.57 1aqtA1 LYS 22 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.48 1aqtA1 LYS 22 HE2 -0.38 0.03 -0.13 -0.04 2.99 2.46 1aqtA1 LYS 22 HE3 0.08 -0.00 -0.10 -0.04 2.99 2.92 1aqtA1 ILE 23 H -0.18 0.45 0.31 -0.55 8.25 8.28 1aqtA1 ILE 23 HA -0.17 0.30 0.82 -0.75 4.18 4.38 1aqtA1 ILE 23 HB -0.13 -0.00 -0.02 -0.04 1.89 1.70 1aqtA1 ILE 23 HG12 0.05 0.06 -0.10 -0.04 1.49 1.45 1aqtA1 ILE 23 HG13 -0.08 -0.09 -0.23 -0.04 1.21 0.77 1aqtA1 ILE 23 HG23 -0.16 -0.03 -0.22 -0.04 0.93 0.48 1aqtA1 ILE 23 HD13 -0.05 -0.01 -0.23 -0.04 0.88 0.54 1aqtA1 GLN 24 H -0.12 0.39 0.31 -0.55 8.47 8.50 1aqtA1 GLN 24 HA -0.06 0.49 1.17 -0.75 4.36 5.21 1aqtA1 GLN 24 HB2 -0.04 -0.11 0.17 -0.04 2.15 2.12 1aqtA1 GLN 24 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 1aqtA1 GLN 24 HG2 -0.02 0.06 -0.02 -0.04 2.40 2.37 1aqtA1 GLN 24 HG3 -0.08 -0.07 -0.37 -0.04 2.39 1.82 1aqtA1 GLN 24 HE21 0.04 -0.00 -0.08 -0.04 6.97 6.89 1aqtA1 GLN 24 HE22 0.03 0.02 -0.11 -0.04 7.69 7.59 1aqtA1 VAL 25 H -0.04 0.36 0.28 -0.55 8.24 8.28 1aqtA1 VAL 25 HA -0.04 0.37 1.07 -0.75 4.13 4.78 1aqtA1 VAL 25 HB -0.05 -0.03 -0.01 -0.04 2.12 1.99 1aqtA1 VAL 25 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.65 1aqtA1 VAL 25 HG23 -0.05 -0.02 -0.17 -0.04 0.95 0.67 1aqtA1 THR 26 H -0.03 0.22 0.05 -0.55 8.28 7.97 1aqtA1 THR 26 HA -0.00 0.10 0.78 -0.75 4.39 4.51 1aqtA1 THR 26 HB -0.02 0.12 0.18 -0.04 4.32 4.56 1aqtA1 THR 26 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1aqtA1 GLY 27 H -0.01 0.21 -0.14 -0.55 8.43 7.94 1aqtA1 GLY 27 HA2 -0.02 0.07 0.34 -0.51 4.01 3.89 1aqtA1 GLY 27 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1aqtA1 SER 28 H -0.01 0.10 0.23 -0.55 8.46 8.24 1aqtA1 SER 28 HA -0.00 0.11 0.49 -0.75 4.49 4.33 1aqtA1 SER 28 HB2 -0.01 0.05 0.28 -0.04 3.95 4.24 1aqtA1 SER 28 HB3 -0.00 -0.06 0.20 -0.04 3.93 4.03 1aqtA1 GLU 29 H 0.00 0.00 -0.06 -0.55 8.60 8.00 1aqtA1 GLU 29 HA 0.01 0.16 0.51 -0.75 4.29 4.21 1aqtA1 GLU 29 HB2 0.01 0.02 -0.07 -0.04 2.09 2.01 1aqtA1 GLU 29 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1aqtA1 GLU 29 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1aqtA1 GLU 29 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.20 1aqtA1 GLY 30 H 0.00 0.12 -0.47 -0.55 8.43 7.54 1aqtA1 GLY 30 HA2 0.01 0.07 0.15 -0.51 4.01 3.73 1aqtA1 GLY 30 HA3 0.01 0.19 0.73 -0.51 4.01 4.43 1aqtA1 GLU 31 H 0.01 0.13 0.11 -0.55 8.60 8.31 1aqtA1 GLU 31 HA 0.01 0.08 0.60 -0.75 4.29 4.22 1aqtA1 GLU 31 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 1aqtA1 GLU 31 HB3 0.02 -0.02 0.14 -0.04 1.99 2.08 1aqtA1 GLU 31 HG2 0.03 -0.05 -0.39 -0.04 2.34 1.89 1aqtA1 GLU 31 HG3 0.01 0.12 -0.19 -0.04 2.34 2.25 1aqtA1 LEU 32 H -0.00 0.55 0.39 -0.55 8.37 8.76 1aqtA1 LEU 32 HA 0.03 0.23 0.99 -0.75 4.35 4.84 1aqtA1 LEU 32 HB2 -0.02 -0.11 0.07 -0.04 1.64 1.54 1aqtA1 LEU 32 HB3 -0.04 -0.01 -0.15 -0.04 1.64 1.40 1aqtA1 LEU 32 HG 0.02 0.06 -0.21 -0.04 1.64 1.47 1aqtA1 LEU 32 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1aqtA1 LEU 32 HD23 0.05 0.00 -0.02 -0.04 0.89 0.87 1aqtA1 GLY 33 H 0.06 0.24 0.17 -0.55 8.43 8.35 1aqtA1 GLY 33 HA2 -0.04 0.29 1.09 -0.51 4.01 4.83 1aqtA1 GLY 33 HA3 0.09 0.01 0.34 -0.51 4.01 3.95 1aqtA1 ILE 34 H -0.14 0.65 0.27 -0.55 8.25 8.47 1aqtA1 ILE 34 HA -0.04 0.18 1.08 -0.75 4.18 4.65 1aqtA1 ILE 34 HB -0.14 -0.04 0.02 -0.04 1.89 1.69 1aqtA1 ILE 34 HG12 -0.41 0.00 -0.14 -0.04 1.49 0.90 1aqtA1 ILE 34 HG13 -0.57 0.10 -0.13 -0.04 1.21 0.57 1aqtA1 ILE 34 HG23 -0.37 0.01 -0.26 -0.04 0.93 0.26 1aqtA1 ILE 34 HD13 -0.15 -0.04 -0.33 -0.04 0.88 0.32 1aqtA1 TYR 35 H 0.29 0.15 0.10 -0.55 8.29 8.27 1aqtA1 TYR 35 HA 0.17 0.29 0.92 -0.75 4.56 5.18 1aqtA1 TYR 35 HB2 0.07 -0.05 0.01 -0.04 3.06 3.05 1aqtA1 TYR 35 HB3 0.07 0.15 0.10 -0.04 2.98 3.26 1aqtA1 TYR 35 HD2 0.07 0.07 -0.10 -0.04 7.15 7.15 1aqtA1 TYR 35 HE2 0.03 -0.02 -0.09 -0.04 6.85 6.73 1aqtA1 PRO 36 HA 0.14 -0.03 0.39 -0.51 4.44 4.43 1aqtA1 PRO 36 HB2 0.15 0.03 0.02 -0.04 2.28 2.43 1aqtA1 PRO 36 HB3 0.19 0.08 -0.02 -0.04 2.02 2.23 1aqtA1 PRO 36 HG2 0.19 0.07 -0.14 -0.04 2.03 2.11 1aqtA1 PRO 36 HG3 0.35 0.00 -0.13 -0.04 2.03 2.22 1aqtA1 PRO 36 HD2 0.34 0.03 0.19 -0.04 3.68 4.21 1aqtA1 PRO 36 HD3 0.34 0.44 0.29 -0.04 3.65 4.69 1aqtA1 GLY 37 H 0.02 0.08 0.17 -0.55 8.43 8.16 1aqtA1 GLY 37 HA2 0.02 -0.03 0.32 -0.51 4.01 3.81 1aqtA1 GLY 37 HA3 0.03 0.09 0.34 -0.51 4.01 3.97 1aqtA1 HIS 38 H 0.05 0.27 -0.27 -0.55 8.41 7.93 1aqtA1 HIS 38 HA -0.01 0.01 0.41 -0.75 4.63 4.29 1aqtA1 HIS 38 HB2 -0.04 0.06 0.10 -0.04 3.26 3.35 1aqtA1 HIS 38 HB3 -0.12 -0.04 -0.03 -0.04 3.20 2.97 1aqtA1 HIS 38 HD2 0.06 -0.02 0.15 -0.04 6.97 7.12 1aqtA1 HIS 38 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.65 1aqtA1 ALA 39 H -0.35 0.05 0.12 -0.55 8.40 7.68 1aqtA1 ALA 39 HA 0.01 0.11 0.48 -0.75 4.34 4.18 1aqtA1 ALA 39 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.39 1aqtA1 PRO 40 HA 0.03 0.12 0.20 -0.51 4.44 4.28 1aqtA1 PRO 40 HB2 0.02 -0.04 0.06 -0.04 2.28 2.27 1aqtA1 PRO 40 HB3 0.01 0.07 0.13 -0.04 2.02 2.20 1aqtA1 PRO 40 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1aqtA1 PRO 40 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1aqtA1 PRO 40 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 1aqtA1 PRO 40 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1aqtA1 LEU 41 H 0.00 0.58 0.38 -0.55 8.37 8.78 1aqtA1 LEU 41 HA 0.02 0.08 0.60 -0.75 4.35 4.30 1aqtA1 LEU 41 HB2 0.07 0.22 -0.15 -0.04 1.64 1.75 1aqtA1 LEU 41 HB3 -0.04 -0.08 -0.01 -0.04 1.64 1.47 1aqtA1 LEU 41 HG -0.02 -0.08 -0.19 -0.04 1.64 1.31 1aqtA1 LEU 41 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1aqtA1 LEU 41 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1aqtA1 LEU 42 H 0.00 0.23 0.08 -0.55 8.37 8.13 1aqtA1 LEU 42 HA -0.01 0.27 0.90 -0.75 4.35 4.76 1aqtA1 LEU 42 HB2 -0.00 -0.04 0.03 -0.04 1.64 1.59 1aqtA1 LEU 42 HB3 -0.00 -0.02 0.16 -0.04 1.64 1.74 1aqtA1 LEU 42 HG -0.00 0.04 0.01 -0.04 1.64 1.65 1aqtA1 LEU 42 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1aqtA1 LEU 42 HD23 -0.01 0.02 0.05 -0.04 0.89 0.91 1aqtA1 THR 43 H -0.02 0.60 0.30 -0.55 8.28 8.62 1aqtA1 THR 43 HA -0.01 0.23 0.96 -0.75 4.39 4.82 1aqtA1 THR 43 HB -0.01 0.03 -0.12 -0.04 4.32 4.18 1aqtA1 THR 43 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.04 1aqtA1 ALA 44 H -0.01 0.13 0.25 -0.55 8.40 8.22 1aqtA1 ALA 44 HA -0.02 0.21 0.93 -0.75 4.34 4.72 1aqtA1 ALA 44 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1aqtA1 ILE 45 H -0.03 0.75 0.26 -0.55 8.25 8.69 1aqtA1 ILE 45 HA -0.03 0.16 0.77 -0.75 4.18 4.32 1aqtA1 ILE 45 HB -0.05 -0.14 -0.25 -0.04 1.89 1.41 1aqtA1 ILE 45 HG12 -0.04 -0.02 -0.36 -0.04 1.49 1.03 1aqtA1 ILE 45 HG13 -0.03 -0.04 -0.50 -0.04 1.21 0.59 1aqtA1 ILE 45 HG23 -0.05 0.06 -0.27 -0.04 0.93 0.62 1aqtA1 ILE 45 HD13 -0.04 -0.00 -0.37 -0.04 0.88 0.42 1aqtA1 LYS 46 H -0.02 0.66 0.16 -0.55 8.42 8.66 1aqtA1 LYS 46 HA -0.02 0.10 0.73 -0.75 4.32 4.37 1aqtA1 LYS 46 HB2 -0.01 0.10 0.03 -0.04 1.87 1.96 1aqtA1 LYS 46 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 1aqtA1 LYS 46 HG2 -0.01 -0.08 -0.15 -0.04 1.46 1.18 1aqtA1 LYS 46 HG3 -0.00 0.05 0.02 -0.04 1.46 1.48 1aqtA1 LYS 46 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1aqtA1 LYS 46 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 1aqtA1 LYS 46 HE2 0.00 0.05 0.03 -0.04 2.99 3.03 1aqtA1 LYS 46 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1aqtA1 PRO 47 HA -0.11 0.11 0.23 -0.51 4.44 4.16 1aqtA1 PRO 47 HB2 0.05 -0.05 0.03 -0.04 2.28 2.27 1aqtA1 PRO 47 HB3 -0.00 0.15 0.23 -0.04 2.02 2.35 1aqtA1 PRO 47 HG2 0.01 -0.01 0.11 -0.04 2.03 2.09 1aqtA1 PRO 47 HG3 0.01 0.00 0.13 -0.04 2.03 2.13 1aqtA1 PRO 47 HD2 -0.01 0.03 0.24 -0.04 3.68 3.90 1aqtA1 PRO 47 HD3 -0.02 0.19 0.25 -0.04 3.65 4.03 1aqtA1 GLY 48 H -0.16 0.54 0.21 -0.55 8.43 8.47 1aqtA1 GLY 48 HA2 0.07 0.01 0.40 -0.51 4.01 3.98 1aqtA1 GLY 48 HA3 0.01 0.03 0.49 -0.51 4.01 4.03 1aqtA1 MET 49 H -0.00 0.27 0.21 -0.55 8.47 8.41 1aqtA1 MET 49 HA -0.01 0.06 0.79 -0.75 4.52 4.61 1aqtA1 MET 49 HB2 0.14 0.03 -0.03 -0.04 2.15 2.25 1aqtA1 MET 49 HB3 0.14 0.08 -0.20 -0.04 2.03 2.00 1aqtA1 MET 49 HG2 0.08 -0.05 -0.21 -0.04 2.63 2.40 1aqtA1 MET 49 HG3 0.07 0.01 -0.24 -0.04 2.56 2.35 1aqtA1 MET 49 HE3 0.16 -0.00 -0.19 -0.04 2.10 2.03 1aqtA1 ILE 50 H 0.00 0.56 0.31 -0.55 8.25 8.57 1aqtA1 ILE 50 HA -0.05 0.45 1.14 -0.75 4.18 4.96 1aqtA1 ILE 50 HB -0.07 -0.05 -0.08 -0.04 1.89 1.65 1aqtA1 ILE 50 HG12 -0.16 0.00 -0.51 -0.04 1.49 0.78 1aqtA1 ILE 50 HG13 -0.11 0.05 -0.14 -0.04 1.21 0.97 1aqtA1 ILE 50 HG23 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1aqtA1 ILE 50 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.51 1aqtA1 ARG 51 H -0.10 0.53 0.31 -0.55 8.46 8.64 1aqtA1 ARG 51 HA -0.51 0.19 0.96 -0.75 4.34 4.23 1aqtA1 ARG 51 HB2 -0.07 0.02 0.05 -0.04 1.90 1.86 1aqtA1 ARG 51 HB3 -0.14 -0.08 0.16 -0.04 1.80 1.69 1aqtA1 ARG 51 HG2 -0.55 0.05 -0.15 -0.04 1.67 0.99 1aqtA1 ARG 51 HG3 -0.76 0.02 -0.04 -0.04 1.67 0.85 1aqtA1 ARG 51 HD2 -0.11 -0.06 -0.15 -0.04 3.22 2.85 1aqtA1 ARG 51 HD3 -0.14 0.02 -0.19 -0.04 3.22 2.87 1aqtA1 ILE 52 H -0.43 0.63 0.29 -0.55 8.25 8.20 1aqtA1 ILE 52 HA -0.30 0.18 0.97 -0.75 4.18 4.27 1aqtA1 ILE 52 HB -0.37 0.01 0.17 -0.04 1.89 1.66 1aqtA1 ILE 52 HG12 -0.40 0.02 -0.17 -0.04 1.49 0.90 1aqtA1 ILE 52 HG13 -0.30 -0.00 -0.29 -0.04 1.21 0.57 1aqtA1 ILE 52 HG23 -0.74 -0.01 -0.22 -0.04 0.93 -0.08 1aqtA1 ILE 52 HD13 -0.60 -0.01 -0.15 -0.04 0.88 0.08 1aqtA1 VAL 53 H -0.22 0.63 0.19 -0.55 8.24 8.29 1aqtA1 VAL 53 HA -0.13 0.25 0.80 -0.75 4.13 4.29 1aqtA1 VAL 53 HB -0.13 -0.07 0.21 -0.04 2.12 2.09 1aqtA1 VAL 53 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.80 1aqtA1 VAL 53 HG23 -0.12 0.00 -0.22 -0.04 0.95 0.57 1aqtA1 LYS 54 H -0.08 0.63 0.14 -0.55 8.42 8.55 1aqtA1 LYS 54 HA -0.06 0.04 0.62 -0.75 4.32 4.17 1aqtA1 LYS 54 HB2 0.06 0.06 0.03 -0.04 1.87 1.98 1aqtA1 LYS 54 HB3 0.07 -0.02 0.13 -0.04 1.79 1.93 1aqtA1 LYS 54 HG2 0.13 -0.06 -0.04 -0.04 1.46 1.44 1aqtA1 LYS 54 HG3 -0.07 0.07 -0.04 -0.04 1.46 1.38 1aqtA1 LYS 54 HD2 0.05 0.02 -0.20 -0.04 1.69 1.51 1aqtA1 LYS 54 HD3 0.11 0.01 -0.10 -0.04 1.68 1.66 1aqtA1 LYS 54 HE2 0.27 -0.05 -0.04 -0.04 2.99 3.14 1aqtA1 LYS 54 HE3 0.10 -0.00 -0.03 -0.04 2.99 3.01 1aqtA1 GLN 55 H -0.05 0.27 0.23 -0.55 8.47 8.38 1aqtA1 GLN 55 HA -0.03 0.01 0.37 -0.75 4.36 3.95 1aqtA1 GLN 55 HB2 -0.07 0.08 0.11 -0.04 2.15 2.23 1aqtA1 GLN 55 HB3 -0.19 0.01 0.06 -0.04 2.02 1.86 1aqtA1 GLN 55 HG2 0.14 -0.03 0.03 -0.04 2.40 2.50 1aqtA1 GLN 55 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 1aqtA1 GLN 55 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.96 1aqtA1 GLN 55 HE22 0.16 -0.00 -0.01 -0.04 7.69 7.80 1aqtA1 HIS 56 H 0.10 0.13 0.18 -0.55 8.41 8.27 1aqtA1 HIS 56 HA -0.14 0.00 0.32 -0.75 4.63 4.06 1aqtA1 HIS 56 HB2 -0.40 0.36 0.20 -0.04 3.26 3.38 1aqtA1 HIS 56 HB3 -0.40 -0.01 0.17 -0.04 3.20 2.92 1aqtA1 HIS 56 HD2 0.05 0.01 -0.02 -0.04 6.97 6.96 1aqtA1 HIS 56 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.66 1aqtA1 GLY 57 H -0.08 0.09 -0.14 -0.55 8.43 7.75 1aqtA1 GLY 57 HA2 -0.05 -0.01 0.25 -0.51 4.01 3.69 1aqtA1 GLY 57 HA3 -0.05 0.02 0.39 -0.51 4.01 3.85 1aqtA1 HIS 58 H -0.06 0.40 -0.11 -0.55 8.41 8.10 1aqtA1 HIS 58 HA 0.02 0.16 0.89 -0.75 4.63 4.94 1aqtA1 HIS 58 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 1aqtA1 HIS 58 HB3 0.01 0.03 -0.02 -0.04 3.20 3.17 1aqtA1 HIS 58 HD2 0.03 -0.04 -0.04 -0.04 6.97 6.87 1aqtA1 HIS 58 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.71 1aqtA1 GLU 59 H 0.09 0.16 0.16 -0.55 8.60 8.47 1aqtA1 GLU 59 HA -0.12 0.43 1.15 -0.75 4.29 5.00 1aqtA1 GLU 59 HB2 0.09 0.05 0.07 -0.04 2.09 2.26 1aqtA1 GLU 59 HB3 -0.35 -0.05 0.02 -0.04 1.99 1.58 1aqtA1 GLU 59 HG2 -0.13 -0.00 -0.19 -0.04 2.34 1.98 1aqtA1 GLU 59 HG3 0.01 -0.04 -0.26 -0.04 2.34 2.00 1aqtA1 GLU 60 H -0.37 0.38 0.33 -0.55 8.60 8.39 1aqtA1 GLU 60 HA 0.01 0.11 0.65 -0.75 4.29 4.30 1aqtA1 GLU 60 HB2 -0.03 0.09 -0.11 -0.04 2.09 2.01 1aqtA1 GLU 60 HB3 -0.16 -0.06 0.11 -0.04 1.99 1.84 1aqtA1 GLU 60 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.17 1aqtA1 GLU 60 HG3 0.04 0.02 0.12 -0.04 2.34 2.48 1aqtA1 PHE 61 H 0.21 0.18 0.18 -0.55 8.34 8.36 1aqtA1 PHE 61 HA -0.02 0.31 1.22 -0.75 4.62 5.37 1aqtA1 PHE 61 HB2 0.01 -0.02 0.12 -0.04 3.15 3.21 1aqtA1 PHE 61 HB3 0.01 0.01 -0.03 -0.04 3.06 3.01 1aqtA1 PHE 61 HD2 -0.00 -0.02 -0.13 -0.04 7.28 7.09 1aqtA1 PHE 61 HE2 -0.00 0.04 -0.11 -0.04 7.38 7.27 1aqtA1 PHE 61 HZ -0.00 0.01 -0.07 -0.04 7.32 7.21 1aqtA1 ILE 62 H 0.05 0.54 0.30 -0.55 8.25 8.59 1aqtA1 ILE 62 HA 0.10 0.10 1.03 -0.75 4.18 4.65 1aqtA1 ILE 62 HB -0.02 0.00 0.03 -0.04 1.89 1.86 1aqtA1 ILE 62 HG12 0.04 -0.04 -0.15 -0.04 1.49 1.30 1aqtA1 ILE 62 HG13 -0.01 -0.06 -0.52 -0.04 1.21 0.57 1aqtA1 ILE 62 HG23 0.02 0.01 -0.29 -0.04 0.93 0.63 1aqtA1 ILE 62 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 1aqtA1 TYR 63 H 0.19 0.63 0.26 -0.55 8.29 8.82 1aqtA1 TYR 63 HA 0.03 0.22 0.88 -0.75 4.56 4.93 1aqtA1 TYR 63 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 1aqtA1 TYR 63 HB3 0.02 0.04 0.15 -0.04 2.98 3.14 1aqtA1 TYR 63 HD2 0.01 0.02 -0.12 -0.04 7.15 7.02 1aqtA1 TYR 63 HE2 -0.00 -0.02 -0.10 -0.04 6.85 6.68 1aqtA1 LEU 64 H -0.42 0.49 0.04 -0.55 8.37 7.94 1aqtA1 LEU 64 HA -0.32 0.31 1.01 -0.75 4.35 4.60 1aqtA1 LEU 64 HB2 -0.18 -0.03 -0.11 -0.04 1.64 1.28 1aqtA1 LEU 64 HB3 -0.16 -0.01 -0.12 -0.04 1.64 1.30 1aqtA1 LEU 64 HG -0.09 0.01 -0.36 -0.04 1.64 1.16 1aqtA1 LEU 64 HD13 -0.07 -0.00 -0.26 -0.04 0.93 0.56 1aqtA1 LEU 64 HD23 -0.08 0.03 -0.15 -0.04 0.89 0.65 1aqtA1 SER 65 H -0.32 0.54 0.27 -0.55 8.46 8.40 1aqtA1 SER 65 HA -0.24 0.10 0.60 -0.75 4.49 4.20 1aqtA1 SER 65 HB2 -0.01 0.03 0.10 -0.04 3.95 4.04 1aqtA1 SER 65 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 1aqtA1 GLY 66 H -0.15 0.13 -0.10 -0.55 8.43 7.77 1aqtA1 GLY 66 HA2 -0.07 0.21 -0.10 -0.51 4.01 3.54 1aqtA1 GLY 66 HA3 -0.05 0.15 0.52 -0.51 4.01 4.12 1aqtA1 GLY 67 H -0.04 0.43 0.28 -0.55 8.43 8.56 1aqtA1 GLY 67 HA2 -0.03 0.02 0.36 -0.51 4.01 3.85 1aqtA1 GLY 67 HA3 -0.04 0.19 0.83 -0.51 4.01 4.48 1aqtA1 ILE 68 H -0.02 0.67 0.36 -0.55 8.25 8.71 1aqtA1 ILE 68 HA -0.02 0.21 1.18 -0.75 4.18 4.79 1aqtA1 ILE 68 HB -0.01 -0.06 0.12 -0.04 1.89 1.89 1aqtA1 ILE 68 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 1aqtA1 ILE 68 HG13 -0.01 -0.11 -0.30 -0.04 1.21 0.75 1aqtA1 ILE 68 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 1aqtA1 ILE 68 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 1aqtA1 LEU 69 H -0.02 0.94 0.37 -0.55 8.37 9.10 1aqtA1 LEU 69 HA -0.03 0.21 1.04 -0.75 4.35 4.82 1aqtA1 LEU 69 HB2 -0.04 -0.03 -0.13 -0.04 1.64 1.40 1aqtA1 LEU 69 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.55 1aqtA1 LEU 69 HG -0.06 -0.01 -0.42 -0.04 1.64 1.11 1aqtA1 LEU 69 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.71 1aqtA1 LEU 69 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.58 1aqtA1 GLU 70 H -0.02 0.77 0.29 -0.55 8.60 9.09 1aqtA1 GLU 70 HA -0.02 0.25 1.10 -0.75 4.29 4.87 1aqtA1 GLU 70 HB2 -0.00 -0.04 -0.06 -0.04 2.09 1.95 1aqtA1 GLU 70 HB3 0.00 -0.03 0.20 -0.04 1.99 2.11 1aqtA1 GLU 70 HG2 -0.00 0.03 -0.34 -0.04 2.34 1.99 1aqtA1 GLU 70 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.34 1aqtA1 VAL 71 H -0.04 0.49 0.19 -0.55 8.24 8.33 1aqtA1 VAL 71 HA -0.07 0.13 0.93 -0.75 4.13 4.36 1aqtA1 VAL 71 HB -0.06 -0.07 0.12 -0.04 2.12 2.06 1aqtA1 VAL 71 HG13 -0.13 0.02 -0.24 -0.04 0.97 0.57 1aqtA1 VAL 71 HG23 -0.20 -0.02 -0.16 -0.04 0.95 0.52 1aqtA1 GLN 72 H -0.02 0.57 0.29 -0.55 8.47 8.76 1aqtA1 GLN 72 HA 0.00 0.09 0.69 -0.75 4.36 4.39 1aqtA1 GLN 72 HB2 0.02 0.14 0.03 -0.04 2.15 2.29 1aqtA1 GLN 72 HB3 0.01 0.01 0.09 -0.04 2.02 2.10 1aqtA1 GLN 72 HG2 0.00 -0.05 -0.44 -0.04 2.40 1.87 1aqtA1 GLN 72 HG3 0.01 -0.05 -0.07 -0.04 2.39 2.24 1aqtA1 GLN 72 HE21 0.00 -0.09 0.06 -0.04 6.97 6.90 1aqtA1 GLN 72 HE22 -0.00 0.17 0.01 -0.04 7.69 7.82 1aqtA1 PRO 73 HA 0.01 0.03 0.48 -0.51 4.44 4.45 1aqtA1 PRO 73 HB2 0.01 0.01 0.17 -0.04 2.28 2.43 1aqtA1 PRO 73 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1aqtA1 PRO 73 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1aqtA1 PRO 73 HG3 0.01 0.08 0.10 -0.04 2.03 2.17 1aqtA1 PRO 73 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1aqtA1 PRO 73 HD3 0.01 0.12 0.24 -0.04 3.65 3.98 1aqtA1 GLY 74 H 0.02 0.13 0.24 -0.55 8.43 8.28 1aqtA1 GLY 74 HA2 0.10 -0.01 0.47 -0.51 4.01 4.06 1aqtA1 GLY 74 HA3 0.06 0.07 0.39 -0.51 4.01 4.02 1aqtA1 ASN 75 H 0.05 0.32 -0.88 -0.55 8.53 7.47 1aqtA1 ASN 75 HA 0.20 0.21 1.13 -0.75 4.76 5.54 1aqtA1 ASN 75 HB2 0.06 0.04 -0.09 -0.04 2.88 2.84 1aqtA1 ASN 75 HB3 0.07 -0.04 -0.12 -0.04 2.79 2.67 1aqtA1 ASN 75 HD21 -0.06 -0.05 -0.08 -0.04 7.03 6.80 1aqtA1 ASN 75 HD22 0.04 0.00 -0.15 -0.04 7.74 7.60 1aqtA1 VAL 76 H 0.20 0.86 0.37 -0.55 8.24 9.12 1aqtA1 VAL 76 HA 0.02 0.30 1.13 -0.75 4.13 4.83 1aqtA1 VAL 76 HB 0.27 0.01 0.02 -0.04 2.12 2.38 1aqtA1 VAL 76 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 1aqtA1 VAL 76 HG23 -0.25 -0.02 -0.23 -0.04 0.95 0.40 1aqtA1 THR 77 H 0.02 0.66 0.32 -0.55 8.28 8.73 1aqtA1 THR 77 HA 0.04 0.22 1.12 -0.75 4.39 5.02 1aqtA1 THR 77 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 1aqtA1 THR 77 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.98 1aqtA1 VAL 78 H 0.01 0.69 0.32 -0.55 8.24 8.71 1aqtA1 VAL 78 HA -0.02 0.35 1.12 -0.75 4.13 4.83 1aqtA1 VAL 78 HB -0.03 -0.02 -0.04 -0.04 2.12 1.98 1aqtA1 VAL 78 HG13 -0.02 -0.03 0.02 -0.04 0.97 0.89 1aqtA1 VAL 78 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.62 1aqtA1 LEU 79 H -0.01 0.50 0.24 -0.55 8.37 8.56 1aqtA1 LEU 79 HA -0.00 0.28 0.93 -0.75 4.35 4.80 1aqtA1 LEU 79 HB2 -0.00 0.01 0.03 -0.04 1.64 1.64 1aqtA1 LEU 79 HB3 -0.01 -0.09 0.20 -0.04 1.64 1.70 1aqtA1 LEU 79 HG -0.01 0.03 -0.27 -0.04 1.64 1.35 1aqtA1 LEU 79 HD13 0.00 0.03 -0.13 -0.04 0.93 0.79 1aqtA1 LEU 79 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.76 1aqtA1 ALA 80 H -0.01 0.74 0.36 -0.55 8.40 8.94 1aqtA1 ALA 80 HA -0.04 0.19 1.00 -0.75 4.34 4.74 1aqtA1 ALA 80 HB3 -0.04 -0.01 -0.16 -0.04 1.41 1.16 1aqtA1 ASP 81 H -0.04 0.58 0.19 -0.55 8.40 8.57 1aqtA1 ASP 81 HA -0.01 0.07 0.50 -0.75 4.63 4.43 1aqtA1 ASP 81 HB2 -0.04 -0.10 0.08 -0.04 2.71 2.61 1aqtA1 ASP 81 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.64 1aqtA1 THR 82 H -0.05 0.11 0.15 -0.55 8.28 7.94 1aqtA1 THR 82 HA 0.01 0.20 0.83 -0.75 4.39 4.67 1aqtA1 THR 82 HB 0.03 -0.09 0.09 -0.04 4.32 4.31 1aqtA1 THR 82 HG23 0.07 0.02 -0.08 -0.04 1.22 1.19 1aqtA1 ALA 83 H 0.02 0.28 0.09 -0.55 8.40 8.23 1aqtA1 ALA 83 HA -0.03 0.45 0.91 -0.75 4.34 4.91 1aqtA1 ALA 83 HB3 -0.00 -0.01 -0.11 -0.04 1.41 1.24 1aqtA1 ILE 84 H 0.11 0.57 0.19 -0.55 8.25 8.58 1aqtA1 ILE 84 HA 0.07 0.13 0.82 -0.75 4.18 4.44 1aqtA1 ILE 84 HB 0.20 -0.03 0.01 -0.04 1.89 2.02 1aqtA1 ILE 84 HG12 0.07 0.07 -0.10 -0.04 1.49 1.49 1aqtA1 ILE 84 HG13 0.13 -0.16 -0.79 -0.04 1.21 0.35 1aqtA1 ILE 84 HG23 0.05 0.07 -0.16 -0.04 0.93 0.84 1aqtA1 ILE 84 HD13 0.13 0.00 -0.13 -0.04 0.88 0.85 1aqtA1 ARG 85 H 0.05 0.16 0.12 -0.55 8.46 8.24 1aqtA1 ARG 85 HA 0.07 0.12 0.60 -0.75 4.34 4.37 1aqtA1 ARG 85 HB2 0.04 0.03 0.17 -0.04 1.90 2.11 1aqtA1 ARG 85 HB3 0.05 -0.09 0.04 -0.04 1.80 1.76 1aqtA1 ARG 85 HG2 0.06 0.00 0.13 -0.04 1.67 1.82 1aqtA1 ARG 85 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 1aqtA1 ARG 85 HD2 0.04 -0.02 0.04 -0.04 3.22 3.23 1aqtA1 ARG 85 HD3 0.05 0.06 0.04 -0.04 3.22 3.34 1aqtA1 GLY 86 H 0.10 0.82 0.47 -0.55 8.43 9.28 1aqtA1 GLY 86 HA2 0.07 0.01 0.35 -0.51 4.01 3.92 1aqtA1 GLY 86 HA3 0.10 0.12 0.35 -0.51 4.01 4.07 1aqtA1 GLN 87 H 0.05 0.07 -0.13 -0.55 8.47 7.92 1aqtA1 GLN 87 HA 0.01 0.15 0.43 -0.75 4.36 4.19 1aqtA1 GLN 87 HB2 0.02 0.03 0.10 -0.04 2.15 2.26 1aqtA1 GLN 87 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1aqtA1 GLN 87 HG2 0.03 -0.07 -0.05 -0.04 2.40 2.27 1aqtA1 GLN 87 HG3 0.03 0.04 -0.01 -0.04 2.39 2.40 1aqtA1 GLN 87 HE21 0.05 0.03 0.07 -0.04 6.97 7.07 1aqtA1 GLN 87 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 1aqtA1 ASP 88 H 0.03 0.34 -0.57 -0.55 8.40 7.65 1aqtA1 ASP 88 HA 0.01 0.19 0.77 -0.75 4.63 4.84 1aqtA1 ASP 88 HB2 0.03 0.03 0.03 -0.04 2.71 2.76 1aqtA1 ASP 88 HB3 0.02 -0.03 0.09 -0.04 2.70 2.73 1aqtA1 LEU 89 H 0.00 0.34 -0.15 -0.55 8.37 8.02 1aqtA1 LEU 89 HA -0.03 0.01 0.53 -0.75 4.35 4.10 1aqtA1 LEU 89 HB2 -0.04 0.13 0.07 -0.04 1.64 1.76 1aqtA1 LEU 89 HB3 -0.08 -0.08 -0.03 -0.04 1.64 1.41 1aqtA1 LEU 89 HG 0.01 0.10 -0.09 -0.04 1.64 1.61 1aqtA1 LEU 89 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 1aqtA1 LEU 89 HD23 -0.14 -0.02 -0.04 -0.04 0.89 0.65 1aqtA1 ASP 90 H -0.05 0.14 0.14 -0.55 8.40 8.08 1aqtA1 ASP 90 HA -0.03 0.27 0.96 -0.75 4.63 5.08 1aqtA1 ASP 90 HB2 -0.02 0.19 0.02 -0.04 2.71 2.86 1aqtA1 ASP 90 HB3 -0.03 -0.11 0.17 -0.04 2.70 2.69 1aqtA1 GLU 91 H -0.03 0.30 0.11 -0.55 8.60 8.44 1aqtA1 GLU 91 HA -0.04 0.09 0.31 -0.75 4.29 3.89 1aqtA1 GLU 91 HB2 -0.03 0.11 0.10 -0.04 2.09 2.22 1aqtA1 GLU 91 HB3 -0.03 0.00 0.12 -0.04 1.99 2.05 1aqtA1 GLU 91 HG2 -0.03 -0.01 -0.14 -0.04 2.34 2.11 1aqtA1 GLU 91 HG3 -0.03 -0.02 0.05 -0.04 2.34 2.30 1aqtA1 ALA 92 H -0.02 0.14 -0.08 -0.55 8.40 7.90 1aqtA1 ALA 92 HA -0.02 0.11 0.42 -0.75 4.34 4.09 1aqtA1 ALA 92 HB3 -0.02 0.03 0.06 -0.04 1.41 1.45 1aqtA1 ARG 93 H -0.03 0.09 -0.29 -0.55 8.46 7.68 1aqtA1 ARG 93 HA -0.03 0.08 0.44 -0.75 4.34 4.09 1aqtA1 ARG 93 HB2 -0.04 0.05 0.15 -0.04 1.90 2.01 1aqtA1 ARG 93 HB3 -0.04 0.03 0.01 -0.04 1.80 1.76 1aqtA1 ARG 93 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1aqtA1 ARG 93 HG3 -0.02 0.03 0.03 -0.04 1.67 1.67 1aqtA1 ARG 93 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 1aqtA1 ARG 93 HD3 -0.02 -0.00 0.03 -0.04 3.22 3.18 1aqtA1 ALA 94 H -0.05 0.49 -0.09 -0.55 8.40 8.20 1aqtA1 ALA 94 HA -0.08 0.05 0.49 -0.75 4.34 4.06 1aqtA1 ALA 94 HB3 -0.09 0.03 0.06 -0.04 1.41 1.37 1aqtA1 MET 95 H -0.04 0.59 -0.09 -0.55 8.47 8.39 1aqtA1 MET 95 HA -0.03 0.02 0.39 -0.75 4.52 4.15 1aqtA1 MET 95 HB2 -0.03 0.30 0.21 -0.04 2.15 2.60 1aqtA1 MET 95 HB3 -0.02 0.06 0.09 -0.04 2.03 2.12 1aqtA1 MET 95 HG2 -0.02 -0.01 -0.00 -0.04 2.63 2.55 1aqtA1 MET 95 HG3 -0.02 -0.02 -0.01 -0.04 2.56 2.47 1aqtA1 MET 95 HE3 -0.02 0.00 -0.02 -0.04 2.10 2.02 1aqtA1 GLU 96 H -0.03 0.47 -0.27 -0.55 8.60 8.23 1aqtA1 GLU 96 HA -0.01 0.01 0.40 -0.75 4.29 3.93 1aqtA1 GLU 96 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1aqtA1 GLU 96 HB3 -0.03 0.25 0.20 -0.04 1.99 2.37 1aqtA1 GLU 96 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 1aqtA1 GLU 96 HG3 -0.02 -0.04 -0.27 -0.04 2.34 1.98 1aqtA1 ALA 97 H -0.04 0.43 -0.18 -0.55 8.40 8.07 1aqtA1 ALA 97 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 1aqtA1 ALA 97 HB3 -0.05 0.06 0.14 -0.04 1.41 1.52 1aqtA1 LYS 98 H -0.03 0.50 -0.20 -0.55 8.42 8.13 1aqtA1 LYS 98 HA -0.03 -0.01 0.40 -0.75 4.32 3.94 1aqtA1 LYS 98 HB2 -0.03 0.04 0.09 -0.04 1.87 1.93 1aqtA1 LYS 98 HB3 -0.02 0.19 0.15 -0.04 1.79 2.07 1aqtA1 LYS 98 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 1aqtA1 LYS 98 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 1aqtA1 LYS 98 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1aqtA1 LYS 98 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 1aqtA1 LYS 98 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1aqtA1 LYS 98 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1aqtA1 ARG 99 H -0.01 0.46 -0.22 -0.55 8.46 8.13 1aqtA1 ARG 99 HA 0.00 0.01 0.45 -0.75 4.34 4.05 1aqtA1 ARG 99 HB2 -0.00 -0.01 0.10 -0.04 1.90 1.95 1aqtA1 ARG 99 HB3 -0.01 0.18 0.23 -0.04 1.80 2.16 1aqtA1 ARG 99 HG2 0.01 -0.06 -0.10 -0.04 1.67 1.48 1aqtA1 ARG 99 HG3 0.00 -0.02 -0.01 -0.04 1.67 1.60 1aqtA1 ARG 99 HD2 0.00 0.11 0.00 -0.04 3.22 3.29 1aqtA1 ARG 99 HD3 0.01 -0.04 -0.18 -0.04 3.22 2.97 1aqtA1 LYS 100 H -0.01 0.59 0.01 -0.55 8.42 8.46 1aqtA1 LYS 100 HA 0.03 0.01 0.32 -0.75 4.32 3.92 1aqtA1 LYS 100 HB2 -0.03 0.11 0.11 -0.04 1.87 2.01 1aqtA1 LYS 100 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 1aqtA1 LYS 100 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 1aqtA1 LYS 100 HG3 -0.01 0.16 0.08 -0.04 1.46 1.65 1aqtA1 LYS 100 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1aqtA1 LYS 100 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 1aqtA1 LYS 100 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 1aqtA1 LYS 100 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 1aqtA1 ALA 101 H -0.02 0.46 -0.43 -0.55 8.40 7.86 1aqtA1 ALA 101 HA -0.03 0.03 0.61 -0.75 4.34 4.19 1aqtA1 ALA 101 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1aqtA1 GLU 102 H 0.00 0.79 0.11 -0.55 8.60 8.96 1aqtA1 GLU 102 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 1aqtA1 GLU 102 HB2 0.01 0.12 0.23 -0.04 2.09 2.41 1aqtA1 GLU 102 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1aqtA1 GLU 102 HG2 0.01 -0.06 0.07 -0.04 2.34 2.31 1aqtA1 GLU 102 HG3 -0.00 0.06 0.11 -0.04 2.34 2.46 1aqtA1 GLU 103 H 0.04 0.46 -0.39 -0.55 8.60 8.17 1aqtA1 GLU 103 HA 0.03 0.09 0.69 -0.75 4.29 4.35 1aqtA1 GLU 103 HB2 0.03 -0.02 0.03 -0.04 2.09 2.09 1aqtA1 GLU 103 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 1aqtA1 GLU 103 HG2 0.06 0.16 0.05 -0.04 2.34 2.56 1aqtA1 GLU 103 HG3 0.09 0.04 -0.24 -0.04 2.34 2.18 1aqtA1 HIS 104 H 0.14 0.30 -0.33 -0.55 8.41 7.98 1aqtA1 HIS 104 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1aqtA1 HIS 104 HB2 -0.01 0.25 0.38 -0.04 3.26 3.85 1aqtA1 HIS 104 HB3 -0.02 -0.06 0.13 -0.04 3.20 3.20 1aqtA1 HIS 104 HD2 -0.01 -0.03 0.00 -0.04 6.97 6.89 1aqtA1 HIS 104 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1aqtA1 ILE 105 H 0.08 0.40 -0.31 -0.55 8.25 7.87 1aqtA1 ILE 105 HA 0.08 -0.03 0.40 -0.75 4.18 3.87 1aqtA1 ILE 105 HB 0.05 0.24 0.11 -0.04 1.89 2.25 1aqtA1 ILE 105 HG12 -0.17 -0.09 -0.05 -0.04 1.49 1.14 1aqtA1 ILE 105 HG13 -0.02 0.20 -0.04 -0.04 1.21 1.31 1aqtA1 ILE 105 HG23 0.18 -0.02 -0.14 -0.04 0.93 0.91 1aqtA1 ILE 105 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1aqtA1 SER 106 H 0.05 0.32 -0.19 -0.55 8.46 8.09 1aqtA1 SER 106 HA 0.04 0.10 0.68 -0.75 4.49 4.56 1aqtA1 SER 106 HB2 0.02 -0.02 0.21 -0.04 3.95 4.12 1aqtA1 SER 106 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 1aqtA1 SER 107 H 0.03 -0.05 -0.89 -0.55 8.46 7.01 1aqtA1 SER 107 HA 0.01 0.10 0.57 -0.75 4.49 4.41 1aqtA1 SER 107 HB2 -0.10 0.19 -0.01 -0.04 3.95 3.99 1aqtA1 SER 107 HB3 -0.08 -0.14 0.05 -0.04 3.93 3.72 1aqtA1 SER 108 H 0.06 0.10 0.01 -0.55 8.46 8.09 1aqtA1 SER 108 HA 0.07 -0.14 0.42 -0.75 4.49 4.09 1aqtA1 SER 108 HB2 0.11 0.08 0.28 -0.04 3.95 4.38 1aqtA1 SER 108 HB3 0.16 -0.01 0.17 -0.04 3.93 4.21 1aqtA1 HIS 109 H 0.13 0.06 0.31 -0.55 8.41 8.37 1aqtA1 HIS 109 HA 0.00 0.20 0.74 -0.75 4.63 4.82 1aqtA1 HIS 109 HB2 -0.01 0.14 0.18 -0.04 3.26 3.54 1aqtA1 HIS 109 HB3 -0.00 -0.10 0.09 -0.04 3.20 3.15 1aqtA1 HIS 109 HD2 -0.00 -0.06 0.12 -0.04 6.97 6.99 1aqtA1 HIS 109 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.73 1aqtA1 GLY 110 H 0.09 0.02 -0.06 -0.55 8.43 7.93 1aqtA1 GLY 110 HA2 0.04 0.27 0.61 -0.51 4.01 4.42 1aqtA1 GLY 110 HA3 0.07 -0.07 0.37 -0.51 4.01 3.87 1aqtA1 ASP 111 H 0.04 0.21 0.19 -0.55 8.40 8.29 1aqtA1 ASP 111 HA 0.06 0.24 0.92 -0.75 4.63 5.10 1aqtA1 ASP 111 HB2 -0.00 0.06 0.15 -0.04 2.71 2.89 1aqtA1 ASP 111 HB3 -0.01 0.05 0.04 -0.04 2.70 2.75 1aqtA1 VAL 112 H 0.07 -0.00 0.06 -0.55 8.24 7.82 1aqtA1 VAL 112 HA 0.06 0.23 0.70 -0.75 4.13 4.37 1aqtA1 VAL 112 HB 0.04 0.06 0.10 -0.04 2.12 2.28 1aqtA1 VAL 112 HG13 0.05 -0.01 0.10 -0.04 0.97 1.06 1aqtA1 VAL 112 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1aqtA1 ASP 113 H 0.08 0.04 -0.01 -0.55 8.40 7.97 1aqtA1 ASP 113 HA 0.07 0.15 0.41 -0.75 4.63 4.51 1aqtA1 ASP 113 HB2 0.06 0.12 0.07 -0.04 2.71 2.93 1aqtA1 ASP 113 HB3 0.06 0.05 0.09 -0.04 2.70 2.86 1aqtA1 TYR 114 H 0.19 0.04 -0.54 -0.55 8.29 7.43 1aqtA1 TYR 114 HA 0.05 0.15 0.48 -0.75 4.56 4.48 1aqtA1 TYR 114 HB2 0.02 0.14 0.16 -0.04 3.06 3.34 1aqtA1 TYR 114 HB3 0.02 -0.02 0.08 -0.04 2.98 3.02 1aqtA1 TYR 114 HD2 0.02 0.06 -0.03 -0.04 7.15 7.16 1aqtA1 TYR 114 HE2 0.01 0.03 -0.02 -0.04 6.85 6.82 1aqtA1 ALA 115 H 0.17 0.29 -0.24 -0.55 8.40 8.07 1aqtA1 ALA 115 HA -0.02 0.07 0.39 -0.75 4.34 4.02 1aqtA1 ALA 115 HB3 0.08 0.06 0.13 -0.04 1.41 1.64 1aqtA1 GLN 116 H 0.02 0.20 -0.58 -0.55 8.47 7.56 1aqtA1 GLN 116 HA -0.01 0.10 0.58 -0.75 4.36 4.27 1aqtA1 GLN 116 HB2 0.03 0.06 0.08 -0.04 2.15 2.29 1aqtA1 GLN 116 HB3 0.05 0.12 0.02 -0.04 2.02 2.17 1aqtA1 GLN 116 HG2 0.00 -0.01 0.07 -0.04 2.40 2.43 1aqtA1 GLN 116 HG3 0.02 -0.00 0.01 -0.04 2.39 2.38 1aqtA1 GLN 116 HE21 -0.05 0.01 0.01 -0.04 6.97 6.90 1aqtA1 GLN 116 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.67 1aqtA1 ALA 117 H -0.04 0.37 -0.10 -0.55 8.40 8.08 1aqtA1 ALA 117 HA -0.06 0.05 0.59 -0.75 4.34 4.17 1aqtA1 ALA 117 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 1aqtA1 SER 118 H -0.24 0.58 -0.13 -0.55 8.46 8.12 1aqtA1 SER 118 HA -0.21 0.03 0.40 -0.75 4.49 3.96 1aqtA1 SER 118 HB2 -0.63 0.05 0.04 -0.04 3.95 3.37 1aqtA1 SER 118 HB3 -0.17 0.08 0.10 -0.04 3.93 3.89 1aqtA1 ALA 119 H -0.07 0.25 -0.43 -0.55 8.40 7.60 1aqtA1 ALA 119 HA -0.02 0.06 0.56 -0.75 4.34 4.19 1aqtA1 ALA 119 HB3 -0.02 0.06 0.16 -0.04 1.41 1.57 1aqtA1 GLU 120 H -0.06 0.44 -0.17 -0.55 8.60 8.27 1aqtA1 GLU 120 HA -0.04 -0.00 0.32 -0.75 4.29 3.82 1aqtA1 GLU 120 HB2 -0.09 0.17 0.19 -0.04 2.09 2.32 1aqtA1 GLU 120 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.85 1aqtA1 GLU 120 HG2 -0.09 -0.07 0.07 -0.04 2.34 2.21 1aqtA1 GLU 120 HG3 -0.08 0.25 0.19 -0.04 2.34 2.66 1aqtA1 LEU 121 H -0.06 0.38 -0.46 -0.55 8.37 7.68 1aqtA1 LEU 121 HA -0.03 0.01 0.44 -0.75 4.35 4.01 1aqtA1 LEU 121 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 1aqtA1 LEU 121 HB3 -0.05 0.14 0.09 -0.04 1.64 1.79 1aqtA1 LEU 121 HG -0.02 -0.06 -0.11 -0.04 1.64 1.41 1aqtA1 LEU 121 HD13 -0.02 -0.02 0.05 -0.04 0.93 0.90 1aqtA1 LEU 121 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1aqtA1 ALA 122 H -0.02 0.45 -0.15 -0.55 8.40 8.12 1aqtA1 ALA 122 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 1aqtA1 ALA 122 HB3 0.01 0.07 0.19 -0.04 1.41 1.63 1aqtA1 LYS 123 H 0.02 0.47 -0.18 -0.55 8.42 8.18 1aqtA1 LYS 123 HA 0.15 0.04 0.34 -0.75 4.32 4.09 1aqtA1 LYS 123 HB2 0.02 0.20 0.06 -0.04 1.87 2.11 1aqtA1 LYS 123 HB3 0.11 -0.08 -0.06 -0.04 1.79 1.71 1aqtA1 LYS 123 HG2 0.10 -0.01 0.08 -0.04 1.46 1.58 1aqtA1 LYS 123 HG3 0.03 0.15 0.03 -0.04 1.46 1.64 1aqtA1 LYS 123 HD2 0.04 0.00 0.00 -0.04 1.69 1.69 1aqtA1 LYS 123 HD3 0.11 -0.06 0.02 -0.04 1.68 1.71 1aqtA1 LYS 123 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 1aqtA1 LYS 123 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.92 1aqtA1 ALA 124 H -0.01 0.40 -0.23 -0.55 8.40 8.01 1aqtA1 ALA 124 HA -0.08 -0.02 0.55 -0.75 4.34 4.05 1aqtA1 ALA 124 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1aqtA1 ILE 125 H -0.01 0.84 0.03 -0.55 8.25 8.55 1aqtA1 ILE 125 HA -0.02 -0.02 0.38 -0.75 4.18 3.76 1aqtA1 ILE 125 HB 0.01 0.17 0.18 -0.04 1.89 2.21 1aqtA1 ILE 125 HG12 -0.01 0.17 0.04 -0.04 1.49 1.65 1aqtA1 ILE 125 HG13 -0.00 -0.03 -0.02 -0.04 1.21 1.12 1aqtA1 ILE 125 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 1aqtA1 ILE 125 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 1aqtA1 ALA 126 H 0.03 0.71 -0.14 -0.55 8.40 8.45 1aqtA1 ALA 126 HA 0.06 -0.03 0.30 -0.75 4.34 3.91 1aqtA1 ALA 126 HB3 0.18 0.06 0.04 -0.04 1.41 1.65 1aqtA1 GLN 127 H -0.09 0.54 -0.22 -0.55 8.47 8.16 1aqtA1 GLN 127 HA -0.23 -0.02 0.37 -0.75 4.36 3.73 1aqtA1 GLN 127 HB2 -0.19 0.14 0.19 -0.04 2.15 2.25 1aqtA1 GLN 127 HB3 -0.26 -0.12 0.02 -0.04 2.02 1.61 1aqtA1 GLN 127 HG2 -1.20 -0.10 0.02 -0.04 2.40 1.07 1aqtA1 GLN 127 HG3 -0.73 0.23 0.12 -0.04 2.39 1.97 1aqtA1 GLN 127 HE21 -0.12 -0.05 -0.10 -0.04 6.97 6.66 1aqtA1 GLN 127 HE22 -0.27 0.02 -0.08 -0.04 7.69 7.32 1aqtA1 LEU 128 H -0.06 0.53 -0.18 -0.55 8.37 8.11 1aqtA1 LEU 128 HA -0.06 -0.05 0.40 -0.75 4.35 3.89 1aqtA1 LEU 128 HB2 -0.03 0.19 0.13 -0.04 1.64 1.88 1aqtA1 LEU 128 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 1aqtA1 LEU 128 HG -0.06 0.08 0.02 -0.04 1.64 1.64 1aqtA1 LEU 128 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1aqtA1 LEU 128 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 1aqtA1 ARG 129 H -0.02 0.53 -0.25 -0.55 8.46 8.16 1aqtA1 ARG 129 HA -0.04 0.01 0.41 -0.75 4.34 3.96 1aqtA1 ARG 129 HB2 -0.00 0.08 0.07 -0.04 1.90 2.01 1aqtA1 ARG 129 HB3 0.01 0.10 0.11 -0.04 1.80 1.99 1aqtA1 ARG 129 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.46 1aqtA1 ARG 129 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.59 1aqtA1 ARG 129 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 1aqtA1 ARG 129 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.12 1aqtA1 VAL 130 H -0.00 0.55 -0.09 -0.55 8.24 8.14 1aqtA1 VAL 130 HA -0.08 -0.01 0.23 -0.75 4.13 3.52 1aqtA1 VAL 130 HB 0.03 0.13 0.09 -0.04 2.12 2.32 1aqtA1 VAL 130 HG13 0.11 -0.03 -0.22 -0.04 0.97 0.78 1aqtA1 VAL 130 HG23 0.16 0.04 -0.07 -0.04 0.95 1.05 1aqtA1 ILE 131 H -0.06 0.57 -0.16 -0.55 8.25 8.06 1aqtA1 ILE 131 HA -0.05 0.07 0.40 -0.75 4.18 3.85 1aqtA1 ILE 131 HB -0.06 0.10 0.17 -0.04 1.89 2.06 1aqtA1 ILE 131 HG12 -0.05 0.06 -0.05 -0.04 1.49 1.41 1aqtA1 ILE 131 HG13 -0.07 0.23 0.01 -0.04 1.21 1.35 1aqtA1 ILE 131 HG23 -0.04 -0.02 -0.11 -0.04 0.93 0.71 1aqtA1 ILE 131 HD13 -0.06 -0.07 -0.29 -0.04 0.88 0.42 1aqtA1 GLU 132 H -0.08 0.58 -0.14 -0.55 8.60 8.42 1aqtA1 GLU 132 HA -0.07 -0.02 0.31 -0.75 4.29 3.75 1aqtA1 GLU 132 HB2 -0.07 0.14 0.17 -0.04 2.09 2.29 1aqtA1 GLU 132 HB3 -0.06 -0.05 0.03 -0.04 1.99 1.87 1aqtA1 GLU 132 HG2 -0.05 0.06 0.07 -0.04 2.34 2.39 1aqtA1 GLU 132 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.24 1aqtA1 LEU 133 H -0.21 0.58 -0.14 -0.55 8.37 8.05 1aqtA1 LEU 133 HA -0.27 -0.01 0.34 -0.75 4.35 3.65 1aqtA1 LEU 133 HB2 -0.62 0.04 0.07 -0.04 1.64 1.09 1aqtA1 LEU 133 HB3 -1.39 -0.05 -0.02 -0.04 1.64 0.14 1aqtA1 LEU 133 HG -0.17 0.11 -0.03 -0.04 1.64 1.51 1aqtA1 LEU 133 HD13 -0.04 -0.03 -0.13 -0.04 0.93 0.69 1aqtA1 LEU 133 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.68 1aqtA1 THR 134 H -0.24 0.45 -0.37 -0.55 8.28 7.58 1aqtA1 THR 134 HA -0.11 0.02 0.46 -0.75 4.39 4.01 1aqtA1 THR 134 HB -0.06 0.18 0.12 -0.04 4.32 4.52 1aqtA1 THR 134 HG23 0.03 -0.04 -0.14 -0.04 1.22 1.03 1aqtA1 LYS 135 H -0.08 0.34 -0.06 -0.55 8.42 8.06 1aqtA1 LYS 135 HA -0.03 -0.04 0.33 -0.75 4.32 3.83 1aqtA1 LYS 135 HB2 -0.05 0.17 0.14 -0.04 1.87 2.08 1aqtA1 LYS 135 HB3 -0.03 -0.07 -0.00 -0.04 1.79 1.64 1aqtA1 LYS 135 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 1aqtA1 LYS 135 HG3 -0.04 0.15 0.06 -0.04 1.46 1.59 1aqtA1 LYS 135 HD2 -0.04 0.01 -0.00 -0.04 1.69 1.61 1aqtA1 LYS 135 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1aqtA1 LYS 135 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1aqtA1 LYS 135 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1aqtA1 LYS 136 H -0.07 0.24 -0.45 -0.55 8.42 7.58 1aqtA1 LYS 136 HA -0.01 0.04 0.24 -0.75 4.32 3.82 1aqtA1 LYS 136 HB2 -0.04 0.13 0.04 -0.04 1.87 1.95 1aqtA1 LYS 136 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1aqtA1 LYS 136 HG2 -0.04 -0.07 -0.04 -0.04 1.46 1.28 1aqtA1 LYS 136 HG3 -0.08 0.27 0.04 -0.04 1.46 1.65 1aqtA1 LYS 136 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1aqtA1 LYS 136 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1aqtA1 LYS 136 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 1aqtA1 LYS 136 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95