============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 16 1.000 15.833 25.204 32.151 -99.200 -91.000 PHE 30 1.000 11.787 18.676 43.751 -99.200 -91.000 HIS 36 0.900 24.574 30.764 32.207 -99.200 -91.000 HIS 47 0.900 20.091 30.341 30.237 -99.200 -91.000 TRP 49 1.040 13.338 25.189 37.192 -99.200 -91.000 TRP6 49 1.020 11.653 24.959 38.848 -99.200 -91.000 TYR 73 0.840 14.681 39.967 30.547 -99.200 -91.000 HIS 84 0.900 10.784 33.853 41.513 -99.200 -91.000 PHE 98 1.000 8.693 23.577 44.279 -99.200 -91.000 TYR 109 0.840 1.286 21.759 39.188 -99.200 -91.000 PHE 111 1.000 11.555 22.236 33.790 -99.200 -91.000 PHE 112 1.000 7.346 28.928 32.510 -99.200 -91.000 PHE 115 1.000 17.504 37.065 28.357 -99.200 -91.000 HIS 118 0.900 17.460 32.586 27.058 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag0B1 GLU 3 HA -0.02 0.13 0.89 -0.75 4.29 4.54 1ag0B1 GLU 3 HB2 0.02 -0.02 0.20 -0.04 2.09 2.24 1ag0B1 GLU 3 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 1ag0B1 GLU 3 HG2 -0.01 0.00 -0.03 -0.04 2.34 2.26 1ag0B1 GLU 3 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1ag0B1 CYS 4 H -0.09 0.10 0.15 -0.55 8.50 8.11 1ag0B1 CYS 4 HA 0.17 0.20 0.93 -0.75 4.58 5.13 1ag0B1 CYS 4 HB2 -0.12 -0.07 0.11 -0.04 2.97 2.85 1ag0B1 CYS 4 HB3 -0.01 0.13 0.36 -0.04 2.97 3.41 1ag0B1 SER 5 H -0.22 0.26 0.12 -0.55 8.46 8.08 1ag0B1 SER 5 HA -0.74 0.46 1.02 -0.75 4.49 4.47 1ag0B1 SER 5 HB2 -0.29 0.03 0.06 -0.04 3.95 3.70 1ag0B1 SER 5 HB3 -0.23 -0.09 -0.09 -0.04 3.93 3.48 1ag0B1 VAL 6 H -0.41 0.45 0.36 -0.55 8.24 8.09 1ag0B1 VAL 6 HA -0.13 0.13 0.73 -0.75 4.13 4.11 1ag0B1 VAL 6 HB 0.05 0.10 -0.14 -0.04 2.12 2.09 1ag0B1 VAL 6 HG13 -0.16 -0.00 -0.09 -0.04 0.97 0.68 1ag0B1 VAL 6 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.67 1ag0B1 ASP 7 H -0.10 0.21 0.10 -0.55 8.40 8.06 1ag0B1 ASP 7 HA -0.15 0.21 1.07 -0.75 4.63 5.00 1ag0B1 ASP 7 HB2 -0.06 -0.01 0.19 -0.04 2.71 2.79 1ag0B1 ASP 7 HB3 -0.06 0.05 0.03 -0.04 2.70 2.67 1ag0B1 ILE 8 H -0.22 0.39 0.19 -0.55 8.25 8.06 1ag0B1 ILE 8 HA -0.11 0.03 0.70 -0.75 4.18 4.05 1ag0B1 ILE 8 HB -0.32 0.01 -0.02 -0.04 1.89 1.51 1ag0B1 ILE 8 HG12 -0.37 -0.07 -0.24 -0.04 1.49 0.77 1ag0B1 ILE 8 HG13 -0.82 -0.01 -0.16 -0.04 1.21 0.18 1ag0B1 ILE 8 HG23 -0.38 0.02 -0.15 -0.04 0.93 0.38 1ag0B1 ILE 8 HD13 -0.34 0.01 -0.21 -0.04 0.88 0.30 1ag0B1 GLN 9 H 0.05 0.02 0.25 -0.55 8.47 8.24 1ag0B1 GLN 9 HA 0.07 0.24 1.03 -0.75 4.36 4.95 1ag0B1 GLN 9 HB2 0.04 -0.02 0.10 -0.04 2.15 2.23 1ag0B1 GLN 9 HB3 0.05 0.02 -0.06 -0.04 2.02 1.99 1ag0B1 GLN 9 HG2 0.04 0.05 -0.02 -0.04 2.40 2.43 1ag0B1 GLN 9 HG3 0.02 -0.00 -0.13 -0.04 2.39 2.24 1ag0B1 GLN 9 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 1ag0B1 GLN 9 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.60 1ag0B1 GLY 10 H 0.02 0.50 0.29 -0.55 8.43 8.69 1ag0B1 GLY 10 HA2 -0.19 0.26 0.79 -0.51 4.01 4.36 1ag0B1 GLY 10 HA3 -0.29 0.03 0.24 -0.51 4.01 3.48 1ag0B1 ASN 11 H -0.19 0.33 0.14 -0.55 8.53 8.27 1ag0B1 ASN 11 HA -0.06 0.24 0.92 -0.75 4.76 5.10 1ag0B1 ASN 11 HB2 0.02 -0.07 0.14 -0.04 2.88 2.93 1ag0B1 ASN 11 HB3 -0.00 0.09 -0.09 -0.04 2.79 2.75 1ag0B1 ASN 11 HD21 -0.01 0.09 -0.06 -0.04 7.03 7.01 1ag0B1 ASN 11 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1ag0B1 ASP 12 H 0.07 0.26 0.15 -0.55 8.40 8.33 1ag0B1 ASP 12 HA 0.10 0.12 0.51 -0.75 4.63 4.61 1ag0B1 ASP 12 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 1ag0B1 ASP 12 HB3 0.03 0.09 0.12 -0.04 2.70 2.90 1ag0B1 GLN 13 H -0.00 0.00 -0.44 -0.55 8.47 7.48 1ag0B1 GLN 13 HA -0.03 0.20 0.66 -0.75 4.36 4.43 1ag0B1 GLN 13 HB2 -0.02 -0.08 0.02 -0.04 2.15 2.03 1ag0B1 GLN 13 HB3 -0.03 0.08 0.03 -0.04 2.02 2.05 1ag0B1 GLN 13 HG2 -0.01 0.00 -0.00 -0.04 2.40 2.35 1ag0B1 GLN 13 HG3 -0.02 0.05 0.04 -0.04 2.39 2.43 1ag0B1 GLN 13 HE21 0.01 -0.00 -0.09 -0.04 6.97 6.85 1ag0B1 GLN 13 HE22 0.00 0.00 -0.05 -0.04 7.69 7.61 1ag0B1 MET 14 H -0.03 0.25 -0.53 -0.55 8.47 7.61 1ag0B1 MET 14 HA -0.20 0.04 0.22 -0.75 4.52 3.83 1ag0B1 MET 14 HB2 -0.19 -0.03 -0.27 -0.04 2.15 1.62 1ag0B1 MET 14 HB3 -0.17 0.12 0.11 -0.04 2.03 2.05 1ag0B1 MET 14 HG2 -0.49 -0.00 0.07 -0.04 2.63 2.17 1ag0B1 MET 14 HG3 -1.14 -0.01 -0.04 -0.04 2.56 1.32 1ag0B1 MET 14 HE3 -0.07 -0.02 -0.05 -0.04 2.10 1.92 1ag0B1 GLN 15 H -0.19 -0.05 -0.10 -0.55 8.47 7.58 1ag0B1 GLN 15 HA -0.20 0.33 0.77 -0.75 4.36 4.49 1ag0B1 GLN 15 HB2 -0.03 0.09 0.10 -0.04 2.15 2.27 1ag0B1 GLN 15 HB3 -0.07 0.15 -0.22 -0.04 2.02 1.84 1ag0B1 GLN 15 HG2 -0.05 -0.26 -0.14 -0.04 2.40 1.90 1ag0B1 GLN 15 HG3 -0.01 0.08 -0.24 -0.04 2.39 2.18 1ag0B1 GLN 15 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1ag0B1 GLN 15 HE22 -0.02 0.11 -0.04 -0.04 7.69 7.69 1ag0B1 PHE 16 H 0.01 0.25 0.23 -0.55 8.34 8.28 1ag0B1 PHE 16 HA -0.02 0.43 0.78 -0.75 4.62 5.06 1ag0B1 PHE 16 HB2 0.12 0.06 0.18 -0.04 3.15 3.47 1ag0B1 PHE 16 HB3 0.18 -0.08 0.13 -0.04 3.06 3.25 1ag0B1 PHE 16 HD2 0.14 0.27 -0.07 -0.04 7.28 7.58 1ag0B1 PHE 16 HE2 0.21 -0.02 -0.35 -0.04 7.38 7.17 1ag0B1 PHE 16 HZ 0.27 0.20 -0.13 -0.04 7.32 7.62 1ag0B1 ASN 17 H 0.20 0.19 0.28 -0.55 8.53 8.66 1ag0B1 ASN 17 HA 0.08 0.15 0.53 -0.75 4.76 4.76 1ag0B1 ASN 17 HB2 0.04 0.02 0.15 -0.04 2.88 3.05 1ag0B1 ASN 17 HB3 0.06 -0.03 0.10 -0.04 2.79 2.88 1ag0B1 ASN 17 HD21 -0.00 0.28 0.11 -0.04 7.03 7.38 1ag0B1 ASN 17 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 1ag0B1 THR 18 H 0.18 0.17 -0.19 -0.55 8.28 7.89 1ag0B1 THR 18 HA 0.10 0.18 0.74 -0.75 4.39 4.65 1ag0B1 THR 18 HB 0.04 0.09 -0.10 -0.04 4.32 4.30 1ag0B1 THR 18 HG23 -0.01 -0.03 -0.13 -0.04 1.22 1.00 1ag0B1 ASN 19 H 0.14 0.13 0.15 -0.55 8.53 8.41 1ag0B1 ASN 19 HA 0.33 0.32 1.04 -0.75 4.76 5.70 1ag0B1 ASN 19 HB2 0.08 0.05 0.24 -0.04 2.88 3.21 1ag0B1 ASN 19 HB3 0.12 0.06 -0.10 -0.04 2.79 2.83 1ag0B1 ASN 19 HD21 0.06 0.00 -0.01 -0.04 7.03 7.04 1ag0B1 ASN 19 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.75 1ag0B1 ALA 20 H 0.21 0.16 0.07 -0.55 8.40 8.29 1ag0B1 ALA 20 HA 0.30 0.19 0.72 -0.75 4.34 4.80 1ag0B1 ALA 20 HB3 0.11 0.03 -0.01 -0.04 1.41 1.49 1ag0B1 ILE 21 H 0.22 0.84 0.40 -0.55 8.25 9.16 1ag0B1 ILE 21 HA 0.07 0.16 0.85 -0.75 4.18 4.51 1ag0B1 ILE 21 HB 0.13 -0.03 -0.02 -0.04 1.89 1.92 1ag0B1 ILE 21 HG12 -0.03 0.01 -0.14 -0.04 1.49 1.29 1ag0B1 ILE 21 HG13 -0.03 0.09 -0.45 -0.04 1.21 0.78 1ag0B1 ILE 21 HG23 0.01 -0.00 -0.33 -0.04 0.93 0.57 1ag0B1 ILE 21 HD13 -0.49 -0.01 -0.28 -0.04 0.88 0.07 1ag0B1 THR 22 H 0.03 0.29 0.14 -0.55 8.28 8.20 1ag0B1 THR 22 HA 0.01 0.19 1.08 -0.75 4.39 4.92 1ag0B1 THR 22 HB 0.01 0.06 -0.06 -0.04 4.32 4.29 1ag0B1 THR 22 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.15 1ag0B1 VAL 23 H -0.09 0.91 0.35 -0.55 8.24 8.85 1ag0B1 VAL 23 HA -0.28 0.20 0.97 -0.75 4.13 4.26 1ag0B1 VAL 23 HB -0.34 0.10 -0.18 -0.04 2.12 1.66 1ag0B1 VAL 23 HG13 -1.58 -0.01 -0.24 -0.04 0.97 -0.90 1ag0B1 VAL 23 HG23 -0.12 -0.04 -0.15 -0.04 0.95 0.60 1ag0B1 ASP 24 H 0.01 0.32 0.16 -0.55 8.40 8.34 1ag0B1 ASP 24 HA -0.00 -0.04 0.53 -0.75 4.63 4.37 1ag0B1 ASP 24 HB2 0.03 0.17 0.23 -0.04 2.71 3.10 1ag0B1 ASP 24 HB3 0.03 0.01 0.15 -0.04 2.70 2.85 1ag0B1 LYS 25 H -0.00 0.02 0.21 -0.55 8.42 8.09 1ag0B1 LYS 25 HA -0.00 0.13 0.27 -0.75 4.32 3.96 1ag0B1 LYS 25 HB2 0.01 -0.02 0.00 -0.04 1.87 1.82 1ag0B1 LYS 25 HB3 0.01 0.06 0.03 -0.04 1.79 1.85 1ag0B1 LYS 25 HG2 0.02 0.09 -0.12 -0.04 1.46 1.41 1ag0B1 LYS 25 HG3 0.01 -0.14 0.06 -0.04 1.46 1.34 1ag0B1 LYS 25 HD2 0.01 -0.15 0.06 -0.04 1.69 1.58 1ag0B1 LYS 25 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1ag0B1 LYS 25 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1ag0B1 LYS 25 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 1ag0B1 SER 26 H 0.00 -0.06 -0.49 -0.55 8.46 7.36 1ag0B1 SER 26 HA 0.00 0.02 0.34 -0.75 4.49 4.09 1ag0B1 SER 26 HB2 0.00 -0.05 0.05 -0.04 3.95 3.90 1ag0B1 SER 26 HB3 0.01 -0.12 0.03 -0.04 3.93 3.81 1ag0B1 CYS 27 H 0.01 0.56 -0.29 -0.55 8.50 8.23 1ag0B1 CYS 27 HA -0.00 -0.03 0.41 -0.75 4.58 4.20 1ag0B1 CYS 27 HB2 0.02 0.02 -0.01 -0.04 2.97 2.96 1ag0B1 CYS 27 HB3 0.03 0.28 0.09 -0.04 2.97 3.33 1ag0B1 LYS 28 H -0.02 0.05 0.24 -0.55 8.42 8.14 1ag0B1 LYS 28 HA -0.01 0.16 0.63 -0.75 4.32 4.35 1ag0B1 LYS 28 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 1ag0B1 LYS 28 HB3 -0.01 0.08 0.10 -0.04 1.79 1.91 1ag0B1 LYS 28 HG2 -0.04 -0.00 -0.06 -0.04 1.46 1.32 1ag0B1 LYS 28 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.39 1ag0B1 LYS 28 HD2 -0.03 0.00 0.05 -0.04 1.69 1.68 1ag0B1 LYS 28 HD3 -0.02 0.10 0.16 -0.04 1.68 1.88 1ag0B1 LYS 28 HE2 -0.03 0.07 0.19 -0.04 2.99 3.18 1ag0B1 LYS 28 HE3 -0.05 -0.28 0.19 -0.04 2.99 2.82 1ag0B1 GLN 29 H -0.05 0.11 0.17 -0.55 8.47 8.16 1ag0B1 GLN 29 HA -0.11 0.04 0.91 -0.75 4.36 4.44 1ag0B1 GLN 29 HB2 -0.11 0.08 -0.01 -0.04 2.15 2.07 1ag0B1 GLN 29 HB3 -0.06 -0.03 -0.16 -0.04 2.02 1.73 1ag0B1 GLN 29 HG2 -0.08 -0.08 -0.03 -0.04 2.40 2.17 1ag0B1 GLN 29 HG3 -0.13 0.04 -0.34 -0.04 2.39 1.92 1ag0B1 GLN 29 HE21 -0.07 -0.00 -0.07 -0.04 6.97 6.79 1ag0B1 GLN 29 HE22 -0.11 0.00 -0.10 -0.04 7.69 7.44 1ag0B1 PHE 30 H -0.34 0.58 0.23 -0.55 8.34 8.25 1ag0B1 PHE 30 HA -0.27 0.29 0.82 -0.75 4.62 4.70 1ag0B1 PHE 30 HB2 -0.37 0.04 -0.33 -0.04 3.15 2.45 1ag0B1 PHE 30 HB3 -1.11 -0.09 -0.10 -0.04 3.06 1.73 1ag0B1 PHE 30 HD2 -0.17 -0.01 -0.17 -0.04 7.28 6.90 1ag0B1 PHE 30 HE2 -0.10 0.01 -0.21 -0.04 7.38 7.03 1ag0B1 PHE 30 HZ -0.09 -0.03 -0.28 -0.04 7.32 6.89 1ag0B1 THR 31 H -0.78 0.64 0.38 -0.55 8.28 7.97 1ag0B1 THR 31 HA -0.24 0.41 1.34 -0.75 4.39 5.14 1ag0B1 THR 31 HB -0.19 0.02 -0.14 -0.04 4.32 3.97 1ag0B1 THR 31 HG23 -0.24 0.01 -0.10 -0.04 1.22 0.85 1ag0B1 VAL 32 H -0.28 0.47 0.35 -0.55 8.24 8.23 1ag0B1 VAL 32 HA -0.42 0.20 1.04 -0.75 4.13 4.20 1ag0B1 VAL 32 HB -0.72 0.01 -0.02 -0.04 2.12 1.35 1ag0B1 VAL 32 HG13 -0.94 -0.01 -0.09 -0.04 0.97 -0.11 1ag0B1 VAL 32 HG23 -1.08 -0.02 -0.27 -0.04 0.95 -0.46 1ag0B1 ASN 33 H -0.27 0.67 0.44 -0.55 8.53 8.82 1ag0B1 ASN 33 HA -0.14 0.19 1.11 -0.75 4.76 5.16 1ag0B1 ASN 33 HB2 -0.13 -0.07 0.15 -0.04 2.88 2.80 1ag0B1 ASN 33 HB3 -0.09 0.04 0.00 -0.04 2.79 2.70 1ag0B1 ASN 33 HD21 -0.17 -0.00 -0.15 -0.04 7.03 6.66 1ag0B1 ASN 33 HD22 -0.17 -0.01 -0.18 -0.04 7.74 7.35 1ag0B1 LEU 34 H -0.06 1.05 0.48 -0.55 8.37 9.29 1ag0B1 LEU 34 HA -0.03 0.53 1.10 -0.75 4.35 5.20 1ag0B1 LEU 34 HB2 -0.01 -0.08 -0.14 -0.04 1.64 1.37 1ag0B1 LEU 34 HB3 0.07 -0.07 0.06 -0.04 1.64 1.65 1ag0B1 LEU 34 HG 0.17 0.04 -0.37 -0.04 1.64 1.44 1ag0B1 LEU 34 HD13 0.25 0.04 -0.21 -0.04 0.93 0.97 1ag0B1 LEU 34 HD23 0.30 -0.01 -0.35 -0.04 0.89 0.78 1ag0B1 SER 35 H 0.05 0.36 0.31 -0.55 8.46 8.63 1ag0B1 SER 35 HA 0.09 0.28 1.00 -0.75 4.49 5.10 1ag0B1 SER 35 HB2 0.06 0.01 0.04 -0.04 3.95 4.02 1ag0B1 SER 35 HB3 0.03 -0.01 -0.05 -0.04 3.93 3.85 1ag0B1 HIS 36 H 0.17 0.48 0.09 -0.55 8.41 8.60 1ag0B1 HIS 36 HA 0.13 0.45 1.06 -0.75 4.63 5.52 1ag0B1 HIS 36 HB2 0.12 0.08 -0.35 -0.04 3.26 3.08 1ag0B1 HIS 36 HB3 0.07 -0.17 0.02 -0.04 3.20 3.09 1ag0B1 HIS 36 HD2 0.09 0.22 -0.13 -0.04 6.97 7.10 1ag0B1 HIS 36 HE1 0.03 -0.22 -0.10 -0.04 7.75 7.42 1ag0B1 PRO 37 HA 0.10 0.14 0.63 -0.51 4.44 4.81 1ag0B1 PRO 37 HB2 0.05 0.01 0.22 -0.04 2.28 2.53 1ag0B1 PRO 37 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1ag0B1 PRO 37 HG2 0.04 -0.04 -0.07 -0.04 2.03 1.91 1ag0B1 PRO 37 HG3 0.04 0.01 -0.03 -0.04 2.03 2.01 1ag0B1 PRO 37 HD2 -0.00 0.82 0.18 -0.04 3.68 4.64 1ag0B1 PRO 37 HD3 0.06 0.06 -0.23 -0.04 3.65 3.50 1ag0B1 GLY 38 H 0.45 0.26 -0.65 -0.55 8.43 7.95 1ag0B1 GLY 38 HA2 0.14 0.13 0.91 -0.51 4.01 4.68 1ag0B1 GLY 38 HA3 0.35 -0.05 0.36 -0.51 4.01 4.16 1ag0B1 ASN 39 H 0.05 -0.30 0.30 -0.55 8.53 8.03 1ag0B1 ASN 39 HA -0.01 0.18 0.60 -0.75 4.76 4.77 1ag0B1 ASN 39 HB2 0.02 -0.06 -0.01 -0.04 2.88 2.79 1ag0B1 ASN 39 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1ag0B1 ASN 39 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1ag0B1 ASN 39 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 1ag0B1 LEU 40 H 0.01 -0.27 0.26 -0.55 8.37 7.83 1ag0B1 LEU 40 HA -0.03 0.21 0.71 -0.75 4.35 4.48 1ag0B1 LEU 40 HB2 -0.01 0.00 0.22 -0.04 1.64 1.81 1ag0B1 LEU 40 HB3 -0.03 0.03 0.11 -0.04 1.64 1.71 1ag0B1 LEU 40 HG 0.02 -0.17 0.16 -0.04 1.64 1.61 1ag0B1 LEU 40 HD13 -0.00 0.04 0.06 -0.04 0.93 0.98 1ag0B1 LEU 40 HD23 -0.00 0.03 -0.02 -0.04 0.89 0.85 1ag0B1 PRO 41 HA -0.08 0.13 0.39 -0.51 4.44 4.37 1ag0B1 PRO 41 HB2 0.00 -0.11 0.05 -0.04 2.28 2.17 1ag0B1 PRO 41 HB3 -0.02 0.13 0.15 -0.04 2.02 2.25 1ag0B1 PRO 41 HG2 -0.00 -0.06 0.09 -0.04 2.03 2.02 1ag0B1 PRO 41 HG3 -0.00 0.12 0.11 -0.04 2.03 2.22 1ag0B1 PRO 41 HD2 -0.02 0.07 0.32 -0.04 3.68 4.00 1ag0B1 PRO 41 HD3 -0.03 0.31 0.30 -0.04 3.65 4.19 1ag0B1 LYS 42 H -0.01 0.19 0.12 -0.55 8.42 8.16 1ag0B1 LYS 42 HA 0.02 0.22 0.10 -0.75 4.32 3.91 1ag0B1 LYS 42 HB2 0.04 -0.04 -0.04 -0.04 1.87 1.79 1ag0B1 LYS 42 HB3 0.05 -0.02 0.02 -0.04 1.79 1.79 1ag0B1 LYS 42 HG2 0.13 -0.00 -0.38 -0.04 1.46 1.17 1ag0B1 LYS 42 HG3 0.15 0.01 -0.27 -0.04 1.46 1.32 1ag0B1 LYS 42 HD2 0.10 0.25 -0.19 -0.04 1.69 1.81 1ag0B1 LYS 42 HD3 0.06 -0.06 -0.06 -0.04 1.68 1.58 1ag0B1 LYS 42 HE2 0.05 -0.07 -0.14 -0.04 2.99 2.79 1ag0B1 LYS 42 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00 1ag0B1 ASN 43 H 0.07 -0.01 -0.39 -0.55 8.53 7.65 1ag0B1 ASN 43 HA 0.29 0.17 0.58 -0.75 4.76 5.04 1ag0B1 ASN 43 HB2 0.12 0.05 0.02 -0.04 2.88 3.02 1ag0B1 ASN 43 HB3 0.09 -0.01 0.00 -0.04 2.79 2.83 1ag0B1 ASN 43 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 1ag0B1 ASN 43 HD22 0.06 0.05 -0.09 -0.04 7.74 7.72 1ag0B1 VAL 44 H 0.04 0.06 -0.31 -0.55 8.24 7.48 1ag0B1 VAL 44 HA 0.06 0.16 0.65 -0.75 4.13 4.25 1ag0B1 VAL 44 HB -0.03 -0.08 0.10 -0.04 2.12 2.07 1ag0B1 VAL 44 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.88 1ag0B1 VAL 44 HG23 0.02 -0.03 -0.01 -0.04 0.95 0.89 1ag0B1 MET 45 H -0.09 0.37 -0.09 -0.55 8.47 8.11 1ag0B1 MET 45 HA -0.29 0.20 0.65 -0.75 4.52 4.33 1ag0B1 MET 45 HB2 -0.04 -0.11 0.13 -0.04 2.15 2.09 1ag0B1 MET 45 HB3 0.09 -0.02 0.18 -0.04 2.03 2.24 1ag0B1 MET 45 HG2 -0.03 -0.01 0.02 -0.04 2.63 2.56 1ag0B1 MET 45 HG3 0.06 -0.14 0.07 -0.04 2.56 2.50 1ag0B1 MET 45 HE3 -0.06 0.06 -0.09 -0.04 2.10 1.96 1ag0B1 GLY 46 H -1.05 0.31 -0.42 -0.55 8.43 6.72 1ag0B1 GLY 46 HA2 0.07 0.08 0.43 -0.51 4.01 4.08 1ag0B1 GLY 46 HA3 0.39 0.06 0.20 -0.51 4.01 4.15 1ag0B1 HIS 47 H 0.20 0.70 0.32 -0.55 8.41 9.08 1ag0B1 HIS 47 HA 0.20 0.15 1.08 -0.75 4.63 5.30 1ag0B1 HIS 47 HB2 0.14 0.04 0.00 -0.04 3.26 3.40 1ag0B1 HIS 47 HB3 0.11 0.00 -0.15 -0.04 3.20 3.12 1ag0B1 HIS 47 HD2 -0.92 -0.01 -0.32 -0.04 6.97 5.68 1ag0B1 HIS 47 HE1 -0.58 0.01 -0.17 -0.04 7.75 6.96 1ag0B1 ASN 48 H 0.34 0.21 0.15 -0.55 8.53 8.69 1ag0B1 ASN 48 HA 0.31 0.20 0.51 -0.75 4.76 5.02 1ag0B1 ASN 48 HB2 0.25 -0.02 -0.30 -0.04 2.88 2.77 1ag0B1 ASN 48 HB3 0.25 -0.02 -0.38 -0.04 2.79 2.60 1ag0B1 ASN 48 HD21 0.14 -0.02 -0.13 -0.04 7.03 6.98 1ag0B1 ASN 48 HD22 0.15 0.09 -0.19 -0.04 7.74 7.76 1ag0B1 TRP 49 H 0.39 0.12 -0.00 -0.55 7.97 7.93 1ag0B1 TRP 49 HA 0.25 0.33 0.84 -0.75 4.62 5.29 1ag0B1 TRP 49 HB2 0.08 0.04 -0.25 -0.04 3.23 3.06 1ag0B1 TRP 49 HB3 0.03 -0.11 0.02 -0.04 3.23 3.13 1ag0B1 TRP 49 HD1 -0.59 0.05 -0.19 -0.04 7.22 6.45 1ag0B1 TRP 49 HE1 -1.45 -0.01 -0.23 -0.04 10.20 8.47 1ag0B1 TRP 49 HE3 -0.05 -0.10 -0.36 -0.04 7.59 7.04 1ag0B1 TRP 49 HZ2 -0.28 -0.02 -0.25 -0.04 7.44 6.85 1ag0B1 TRP 49 HZ3 -0.25 -0.04 -0.33 -0.04 7.13 6.47 1ag0B1 TRP 49 HH2 -0.14 -0.01 -0.25 -0.04 7.19 6.75 1ag0B1 VAL 50 H -0.48 0.69 0.30 -0.55 8.24 8.19 1ag0B1 VAL 50 HA -0.16 0.20 1.17 -0.75 4.13 4.58 1ag0B1 VAL 50 HB -0.74 -0.02 -0.07 -0.04 2.12 1.25 1ag0B1 VAL 50 HG13 -0.21 0.02 -0.10 -0.04 0.97 0.64 1ag0B1 VAL 50 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.71 1ag0B1 LEU 51 H -0.36 0.80 0.41 -0.55 8.37 8.67 1ag0B1 LEU 51 HA -0.64 0.23 0.93 -0.75 4.35 4.12 1ag0B1 LEU 51 HB2 -0.51 -0.01 -0.12 -0.04 1.64 0.96 1ag0B1 LEU 51 HB3 -0.32 -0.14 -0.02 -0.04 1.64 1.12 1ag0B1 LEU 51 HG -0.11 -0.01 -0.19 -0.04 1.64 1.29 1ag0B1 LEU 51 HD13 -0.49 -0.01 -0.21 -0.04 0.93 0.18 1ag0B1 LEU 51 HD23 -0.10 0.02 -0.11 -0.04 0.89 0.66 1ag0B1 SER 52 H -0.06 0.51 0.33 -0.55 8.46 8.70 1ag0B1 SER 52 HA 0.04 0.03 0.52 -0.75 4.49 4.33 1ag0B1 SER 52 HB2 0.11 0.17 0.12 -0.04 3.95 4.32 1ag0B1 SER 52 HB3 0.09 0.09 -0.40 -0.04 3.93 3.67 1ag0B1 THR 53 H 0.15 0.18 0.20 -0.55 8.28 8.26 1ag0B1 THR 53 HA 0.15 0.13 0.71 -0.75 4.39 4.62 1ag0B1 THR 53 HB -0.04 0.01 0.22 -0.04 4.32 4.46 1ag0B1 THR 53 HG23 0.16 0.04 0.05 -0.04 1.22 1.42 1ag0B1 ALA 54 H -0.03 0.49 0.32 -0.55 8.40 8.63 1ag0B1 ALA 54 HA -0.00 0.13 0.45 -0.75 4.34 4.16 1ag0B1 ALA 54 HB3 -0.04 0.03 0.07 -0.04 1.41 1.44 1ag0B1 ALA 55 H -0.03 0.11 -0.04 -0.55 8.40 7.90 1ag0B1 ALA 55 HA -0.03 0.10 0.39 -0.75 4.34 4.04 1ag0B1 ALA 55 HB3 -0.02 0.02 0.07 -0.04 1.41 1.44 1ag0B1 ASP 56 H 0.01 0.17 -0.46 -0.55 8.40 7.57 1ag0B1 ASP 56 HA -0.01 0.15 0.87 -0.75 4.63 4.88 1ag0B1 ASP 56 HB2 0.06 0.12 -0.06 -0.04 2.71 2.79 1ag0B1 ASP 56 HB3 0.03 -0.08 0.09 -0.04 2.70 2.70 1ag0B1 MET 57 H -0.04 0.34 -0.30 -0.55 8.47 7.93 1ag0B1 MET 57 HA -0.24 0.04 0.19 -0.75 4.52 3.76 1ag0B1 MET 57 HB2 -0.16 0.03 -0.02 -0.04 2.15 1.96 1ag0B1 MET 57 HB3 -0.12 0.16 0.19 -0.04 2.03 2.23 1ag0B1 MET 57 HG2 -0.21 -0.01 -0.09 -0.04 2.63 2.27 1ag0B1 MET 57 HG3 -0.41 0.00 -0.67 -0.04 2.56 1.44 1ag0B1 MET 57 HE3 -0.36 0.00 -0.07 -0.04 2.10 1.63 1ag0B1 GLN 58 H -0.12 0.15 -0.50 -0.55 8.47 7.44 1ag0B1 GLN 58 HA -0.18 0.12 0.38 -0.75 4.36 3.93 1ag0B1 GLN 58 HB2 -0.10 0.05 0.03 -0.04 2.15 2.10 1ag0B1 GLN 58 HB3 -0.07 0.02 0.10 -0.04 2.02 2.03 1ag0B1 GLN 58 HG2 -0.05 0.01 -0.02 -0.04 2.40 2.30 1ag0B1 GLN 58 HG3 -0.06 -0.01 -0.39 -0.04 2.39 1.89 1ag0B1 GLN 58 HE21 -0.05 0.02 -0.03 -0.04 6.97 6.87 1ag0B1 GLN 58 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.58 1ag0B1 GLY 59 H -0.05 0.15 0.01 -0.55 8.43 8.00 1ag0B1 GLY 59 HA2 -0.03 0.01 0.38 -0.51 4.01 3.86 1ag0B1 GLY 59 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 1ag0B1 VAL 60 H -0.00 0.37 -0.15 -0.55 8.24 7.92 1ag0B1 VAL 60 HA 0.04 -0.06 0.28 -0.75 4.13 3.63 1ag0B1 VAL 60 HB 0.12 0.18 -0.11 -0.04 2.12 2.26 1ag0B1 VAL 60 HG13 0.22 0.01 -0.23 -0.04 0.97 0.92 1ag0B1 VAL 60 HG23 0.08 -0.02 -0.11 -0.04 0.95 0.86 1ag0B1 VAL 61 H -0.10 0.36 -0.56 -0.55 8.24 7.39 1ag0B1 VAL 61 HA 0.03 0.03 0.40 -0.75 4.13 3.84 1ag0B1 VAL 61 HB -0.18 0.21 0.26 -0.04 2.12 2.38 1ag0B1 VAL 61 HG13 -0.07 -0.03 -0.13 -0.04 0.97 0.70 1ag0B1 VAL 61 HG23 -0.37 -0.00 -0.01 -0.04 0.95 0.53 1ag0B1 THR 62 H -0.05 0.44 0.07 -0.55 8.28 8.20 1ag0B1 THR 62 HA -0.03 0.05 0.48 -0.75 4.39 4.13 1ag0B1 THR 62 HB -0.02 -0.04 0.24 -0.04 4.32 4.46 1ag0B1 THR 62 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 1ag0B1 ASP 63 H -0.01 0.45 0.09 -0.55 8.40 8.38 1ag0B1 ASP 63 HA -0.00 -0.02 0.35 -0.75 4.63 4.21 1ag0B1 ASP 63 HB2 0.01 0.06 -0.04 -0.04 2.71 2.70 1ag0B1 ASP 63 HB3 0.00 -0.03 0.03 -0.04 2.70 2.67 1ag0B1 GLY 64 H 0.02 0.34 -0.81 -0.55 8.43 7.43 1ag0B1 GLY 64 HA2 0.04 -0.24 0.09 -0.51 4.01 3.39 1ag0B1 GLY 64 HA3 0.05 0.24 0.22 -0.51 4.01 4.02 1ag0B1 MET 65 H 0.01 0.55 -0.10 -0.55 8.47 8.38 1ag0B1 MET 65 HA -0.01 0.03 0.58 -0.75 4.52 4.37 1ag0B1 MET 65 HB2 -0.02 0.13 0.35 -0.04 2.15 2.56 1ag0B1 MET 65 HB3 -0.02 -0.11 0.03 -0.04 2.03 1.89 1ag0B1 MET 65 HG2 -0.05 -0.13 0.08 -0.04 2.63 2.49 1ag0B1 MET 65 HG3 -0.12 -0.02 0.15 -0.04 2.56 2.53 1ag0B1 MET 65 HE3 -0.03 -0.05 0.09 -0.04 2.10 2.06 1ag0B1 ALA 66 H 0.01 0.31 -0.09 -0.55 8.40 8.08 1ag0B1 ALA 66 HA 0.00 -0.08 0.33 -0.75 4.34 3.85 1ag0B1 ALA 66 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1ag0B1 SER 67 H 0.01 0.37 -0.22 -0.55 8.46 8.07 1ag0B1 SER 67 HA -0.04 -0.05 0.33 -0.75 4.49 3.98 1ag0B1 SER 67 HB2 -0.06 -0.07 -0.19 -0.04 3.95 3.59 1ag0B1 SER 67 HB3 -0.05 -0.06 0.03 -0.04 3.93 3.81 1ag0B1 GLY 68 H -0.17 -0.00 0.12 -0.55 8.43 7.84 1ag0B1 GLY 68 HA2 -0.45 0.47 0.93 -0.51 4.01 4.44 1ag0B1 GLY 68 HA3 -0.25 0.00 0.33 -0.51 4.01 3.57 1ag0B1 LEU 69 H -0.59 0.26 0.16 -0.55 8.37 7.66 1ag0B1 LEU 69 HA -0.72 0.12 0.32 -0.75 4.35 3.31 1ag0B1 LEU 69 HB2 -0.18 0.07 0.18 -0.04 1.64 1.66 1ag0B1 LEU 69 HB3 -0.14 -0.02 0.04 -0.04 1.64 1.48 1ag0B1 LEU 69 HG -0.04 -0.00 -0.07 -0.04 1.64 1.48 1ag0B1 LEU 69 HD13 0.12 0.04 -0.02 -0.04 0.93 1.04 1ag0B1 LEU 69 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1ag0B1 ASP 70 H -0.19 0.07 -0.30 -0.55 8.40 7.43 1ag0B1 ASP 70 HA -0.08 0.12 0.49 -0.75 4.63 4.41 1ag0B1 ASP 70 HB2 -0.06 0.05 0.05 -0.04 2.71 2.71 1ag0B1 ASP 70 HB3 -0.06 0.01 0.08 -0.04 2.70 2.68 1ag0B1 LYS 71 H -0.23 0.83 -0.15 -0.55 8.42 8.32 1ag0B1 LYS 71 HA -0.07 0.21 0.87 -0.75 4.32 4.58 1ag0B1 LYS 71 HB2 -0.11 -0.21 0.11 -0.04 1.87 1.62 1ag0B1 LYS 71 HB3 -0.11 -0.04 0.04 -0.04 1.79 1.64 1ag0B1 LYS 71 HG2 -0.05 0.08 0.07 -0.04 1.46 1.52 1ag0B1 LYS 71 HG3 -0.05 0.06 0.18 -0.04 1.46 1.61 1ag0B1 LYS 71 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.60 1ag0B1 LYS 71 HD3 -0.03 -0.01 0.06 -0.04 1.68 1.66 1ag0B1 LYS 71 HE2 -0.06 -0.14 -0.19 -0.04 2.99 2.56 1ag0B1 LYS 71 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.86 1ag0B1 ASP 72 H -0.16 0.37 -0.28 -0.55 8.40 7.78 1ag0B1 ASP 72 HA -0.01 0.05 0.24 -0.75 4.63 4.16 1ag0B1 ASP 72 HB2 -0.01 0.20 -0.36 -0.04 2.71 2.49 1ag0B1 ASP 72 HB3 0.03 -0.02 0.19 -0.04 2.70 2.85 1ag0B1 TYR 73 H -0.30 0.20 -0.46 -0.55 8.29 7.18 1ag0B1 TYR 73 HA -0.09 0.15 -0.06 -0.75 4.56 3.80 1ag0B1 TYR 73 HB2 -0.07 -0.00 -0.47 -0.04 3.06 2.48 1ag0B1 TYR 73 HB3 -0.10 0.13 -0.12 -0.04 2.98 2.84 1ag0B1 TYR 73 HD2 -0.19 0.23 -0.13 -0.04 7.15 7.02 1ag0B1 TYR 73 HE2 -0.41 0.08 0.07 -0.04 6.85 6.56 1ag0B1 LEU 74 H -0.02 0.28 -0.57 -0.55 8.37 7.51 1ag0B1 LEU 74 HA 0.02 0.07 0.71 -0.75 4.35 4.40 1ag0B1 LEU 74 HB2 -0.05 0.07 -0.22 -0.04 1.64 1.40 1ag0B1 LEU 74 HB3 -0.10 0.01 -0.14 -0.04 1.64 1.37 1ag0B1 LEU 74 HG -0.05 -0.01 -0.13 -0.04 1.64 1.41 1ag0B1 LEU 74 HD13 -0.43 -0.01 -0.07 -0.04 0.93 0.37 1ag0B1 LEU 74 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1ag0B1 LYS 75 H 0.00 0.09 -0.09 -0.55 8.42 7.87 1ag0B1 LYS 75 HA -0.01 0.07 0.35 -0.75 4.32 3.98 1ag0B1 LYS 75 HB2 -0.00 0.04 -0.04 -0.04 1.87 1.83 1ag0B1 LYS 75 HB3 0.00 -0.09 -0.03 -0.04 1.79 1.63 1ag0B1 LYS 75 HG2 -0.00 -0.02 -0.67 -0.04 1.46 0.73 1ag0B1 LYS 75 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.41 1ag0B1 LYS 75 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 1ag0B1 LYS 75 HD3 0.01 -0.13 -0.11 -0.04 1.68 1.41 1ag0B1 LYS 75 HE2 0.00 0.14 -0.18 -0.04 2.99 2.91 1ag0B1 LYS 75 HE3 0.00 0.03 -0.05 -0.04 2.99 2.92 1ag0B1 PRO 76 HA -0.02 0.06 0.57 -0.51 4.44 4.55 1ag0B1 PRO 76 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1ag0B1 PRO 76 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1ag0B1 PRO 76 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 1ag0B1 PRO 76 HG3 -0.02 0.10 0.12 -0.04 2.03 2.18 1ag0B1 PRO 76 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 1ag0B1 PRO 76 HD3 -0.02 0.11 0.25 -0.04 3.65 3.95 1ag0B1 ASP 77 H 0.00 0.14 0.13 -0.55 8.40 8.13 1ag0B1 ASP 77 HA 0.02 0.03 0.26 -0.75 4.63 4.19 1ag0B1 ASP 77 HB2 0.01 0.18 0.05 -0.04 2.71 2.91 1ag0B1 ASP 77 HB3 0.01 -0.03 0.14 -0.04 2.70 2.79 1ag0B1 ASP 78 H 0.00 0.19 -0.16 -0.55 8.40 7.89 1ag0B1 ASP 78 HA 0.01 0.10 0.63 -0.75 4.63 4.62 1ag0B1 ASP 78 HB2 -0.00 0.29 -0.09 -0.04 2.71 2.86 1ag0B1 ASP 78 HB3 0.00 -0.01 0.13 -0.04 2.70 2.79 1ag0B1 SER 79 H 0.02 0.26 0.10 -0.55 8.46 8.30 1ag0B1 SER 79 HA 0.03 0.17 0.38 -0.75 4.49 4.31 1ag0B1 SER 79 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 1ag0B1 SER 79 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 1ag0B1 ARG 80 H 0.03 -0.03 -0.47 -0.55 8.46 7.43 1ag0B1 ARG 80 HA 0.04 0.08 0.40 -0.75 4.34 4.10 1ag0B1 ARG 80 HB2 0.04 -0.01 -0.01 -0.04 1.90 1.88 1ag0B1 ARG 80 HB3 0.05 -0.01 -0.04 -0.04 1.80 1.76 1ag0B1 ARG 80 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1ag0B1 ARG 80 HG3 0.03 0.03 -0.04 -0.04 1.67 1.64 1ag0B1 ARG 80 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1ag0B1 ARG 80 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.17 1ag0B1 VAL 81 H 0.04 0.25 -0.29 -0.55 8.24 7.69 1ag0B1 VAL 81 HA 0.02 0.20 0.91 -0.75 4.13 4.50 1ag0B1 VAL 81 HB 0.01 0.02 0.04 -0.04 2.12 2.14 1ag0B1 VAL 81 HG13 0.01 0.04 0.04 -0.04 0.97 1.03 1ag0B1 VAL 81 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.76 1ag0B1 ILE 82 H -0.05 0.30 0.16 -0.55 8.25 8.12 1ag0B1 ILE 82 HA -0.02 0.13 0.49 -0.75 4.18 4.03 1ag0B1 ILE 82 HB -0.21 -0.08 -0.15 -0.04 1.89 1.42 1ag0B1 ILE 82 HG12 -0.00 0.10 -0.08 -0.04 1.49 1.47 1ag0B1 ILE 82 HG13 -0.02 -0.02 0.00 -0.04 1.21 1.13 1ag0B1 ILE 82 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.63 1ag0B1 ILE 82 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 1ag0B1 ALA 83 H -0.10 0.29 0.10 -0.55 8.40 8.15 1ag0B1 ALA 83 HA -0.02 0.15 0.42 -0.75 4.34 4.13 1ag0B1 ALA 83 HB3 -0.25 0.02 -0.13 -0.04 1.41 1.00 1ag0B1 HIS 84 H -0.10 0.29 0.16 -0.55 8.41 8.22 1ag0B1 HIS 84 HA 0.19 0.23 0.77 -0.75 4.63 5.07 1ag0B1 HIS 84 HB2 0.05 0.04 0.13 -0.04 3.26 3.44 1ag0B1 HIS 84 HB3 -0.01 -0.02 -0.26 -0.04 3.20 2.87 1ag0B1 HIS 84 HD2 0.03 -0.01 -0.17 -0.04 6.97 6.77 1ag0B1 HIS 84 HE1 0.05 -0.05 -0.10 -0.04 7.75 7.61 1ag0B1 THR 85 H 0.36 0.57 0.29 -0.55 8.28 8.95 1ag0B1 THR 85 HA 0.10 0.09 0.57 -0.75 4.39 4.39 1ag0B1 THR 85 HB 0.37 0.03 0.16 -0.04 4.32 4.83 1ag0B1 THR 85 HG23 0.25 -0.00 -0.09 -0.04 1.22 1.34 1ag0B1 LYS 86 H 0.15 0.16 0.12 -0.55 8.42 8.29 1ag0B1 LYS 86 HA 0.22 0.21 0.86 -0.75 4.32 4.85 1ag0B1 LYS 86 HB2 0.12 0.04 0.06 -0.04 1.87 2.05 1ag0B1 LYS 86 HB3 0.12 -0.04 -0.00 -0.04 1.79 1.83 1ag0B1 LYS 86 HG2 0.10 -0.08 -0.01 -0.04 1.46 1.43 1ag0B1 LYS 86 HG3 0.11 0.20 -0.43 -0.04 1.46 1.30 1ag0B1 LYS 86 HD2 0.06 0.03 -0.03 -0.04 1.69 1.71 1ag0B1 LYS 86 HD3 0.07 -0.02 -0.00 -0.04 1.68 1.69 1ag0B1 LYS 86 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1ag0B1 LYS 86 HE3 0.05 -0.04 0.05 -0.04 2.99 3.02 1ag0B1 LEU 87 H 0.15 0.15 0.04 -0.55 8.37 8.17 1ag0B1 LEU 87 HA 0.23 0.04 0.12 -0.75 4.35 3.99 1ag0B1 LEU 87 HB2 0.19 0.11 -0.02 -0.04 1.64 1.88 1ag0B1 LEU 87 HB3 0.14 -0.05 0.05 -0.04 1.64 1.74 1ag0B1 LEU 87 HG 0.26 0.05 -0.34 -0.04 1.64 1.56 1ag0B1 LEU 87 HD13 0.42 0.01 -0.34 -0.04 0.93 0.97 1ag0B1 LEU 87 HD23 0.25 0.01 -0.15 -0.04 0.89 0.96 1ag0B1 ILE 88 H 0.23 0.86 0.31 -0.55 8.25 9.11 1ag0B1 ILE 88 HA 0.12 0.14 0.99 -0.75 4.18 4.68 1ag0B1 ILE 88 HB 0.12 -0.08 -0.00 -0.04 1.89 1.89 1ag0B1 ILE 88 HG12 0.22 0.11 -0.05 -0.04 1.49 1.73 1ag0B1 ILE 88 HG13 0.30 -0.06 -0.22 -0.04 1.21 1.19 1ag0B1 ILE 88 HG23 0.12 0.11 -0.24 -0.04 0.93 0.88 1ag0B1 ILE 88 HD13 0.18 -0.02 -0.53 -0.04 0.88 0.47 1ag0B1 GLY 89 H 0.05 0.14 0.16 -0.55 8.43 8.22 1ag0B1 GLY 89 HA2 -0.11 0.35 0.79 -0.51 4.01 4.53 1ag0B1 GLY 89 HA3 -0.09 -0.17 0.25 -0.51 4.01 3.50 1ag0B1 SER 90 H -0.76 0.44 0.06 -0.55 8.46 7.65 1ag0B1 SER 90 HA -0.49 0.04 0.35 -0.75 4.49 3.64 1ag0B1 SER 90 HB2 -0.16 -0.31 -0.28 -0.04 3.95 3.16 1ag0B1 SER 90 HB3 -0.30 0.12 -0.31 -0.04 3.93 3.39 1ag0B1 GLY 91 H 0.05 0.62 0.34 -0.55 8.43 8.90 1ag0B1 GLY 91 HA2 0.03 -0.01 0.42 -0.51 4.01 3.94 1ag0B1 GLY 91 HA3 -0.00 0.09 0.64 -0.51 4.01 4.22 1ag0B1 GLU 92 H 0.03 0.49 -0.30 -0.55 8.60 8.28 1ag0B1 GLU 92 HA 0.04 0.11 0.66 -0.75 4.29 4.34 1ag0B1 GLU 92 HB2 0.07 0.15 0.11 -0.04 2.09 2.38 1ag0B1 GLU 92 HB3 0.07 0.03 0.13 -0.04 1.99 2.18 1ag0B1 GLU 92 HG2 0.03 0.01 0.06 -0.04 2.34 2.40 1ag0B1 GLU 92 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1ag0B1 LYS 93 H 0.05 0.31 0.30 -0.55 8.42 8.52 1ag0B1 LYS 93 HA 0.07 0.29 0.88 -0.75 4.32 4.80 1ag0B1 LYS 93 HB2 0.01 -0.04 -0.05 -0.04 1.87 1.75 1ag0B1 LYS 93 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1ag0B1 LYS 93 HG2 0.04 0.12 -0.74 -0.04 1.46 0.84 1ag0B1 LYS 93 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.32 1ag0B1 LYS 93 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1ag0B1 LYS 93 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.55 1ag0B1 LYS 93 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1ag0B1 LYS 93 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1ag0B1 ASP 94 H 0.02 0.71 0.47 -0.55 8.40 9.06 1ag0B1 ASP 94 HA 0.02 0.08 0.55 -0.75 4.63 4.52 1ag0B1 ASP 94 HB2 0.07 0.14 -0.17 -0.04 2.71 2.72 1ag0B1 ASP 94 HB3 0.07 -0.06 0.01 -0.04 2.70 2.67 1ag0B1 SER 95 H -0.01 0.31 0.25 -0.55 8.46 8.45 1ag0B1 SER 95 HA -0.10 0.27 0.94 -0.75 4.49 4.84 1ag0B1 SER 95 HB2 -0.09 -0.02 -0.10 -0.04 3.95 3.70 1ag0B1 SER 95 HB3 -0.13 0.05 0.05 -0.04 3.93 3.86 1ag0B1 VAL 96 H -0.12 0.39 0.32 -0.55 8.24 8.28 1ag0B1 VAL 96 HA -0.02 0.20 1.03 -0.75 4.13 4.59 1ag0B1 VAL 96 HB 0.00 0.15 -0.09 -0.04 2.12 2.13 1ag0B1 VAL 96 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1ag0B1 VAL 96 HG23 0.11 -0.04 -0.14 -0.04 0.95 0.83 1ag0B1 THR 97 H 0.02 0.23 0.13 -0.55 8.28 8.11 1ag0B1 THR 97 HA -0.08 0.31 1.05 -0.75 4.39 4.91 1ag0B1 THR 97 HB -0.03 -0.01 0.16 -0.04 4.32 4.40 1ag0B1 THR 97 HG23 -0.10 -0.01 -0.21 -0.04 1.22 0.86 1ag0B1 PHE 98 H -0.16 0.51 0.23 -0.55 8.34 8.36 1ag0B1 PHE 98 HA 0.01 0.21 0.98 -0.75 4.62 5.06 1ag0B1 PHE 98 HB2 0.03 0.04 0.08 -0.04 3.15 3.25 1ag0B1 PHE 98 HB3 0.04 0.01 -0.01 -0.04 3.06 3.06 1ag0B1 PHE 98 HD2 0.04 0.03 -0.23 -0.04 7.28 7.07 1ag0B1 PHE 98 HE2 0.04 -0.03 -0.23 -0.04 7.38 7.12 1ag0B1 PHE 98 HZ 0.10 -0.04 -0.24 -0.04 7.32 7.10 1ag0B1 ASP 99 H 0.16 0.18 0.19 -0.55 8.40 8.38 1ag0B1 ASP 99 HA -0.04 0.19 0.82 -0.75 4.63 4.85 1ag0B1 ASP 99 HB2 0.06 -0.03 0.19 -0.04 2.71 2.90 1ag0B1 ASP 99 HB3 0.02 0.04 0.13 -0.04 2.70 2.85 1ag0B1 VAL 100 H -0.05 0.48 0.04 -0.55 8.24 8.15 1ag0B1 VAL 100 HA 0.04 0.01 0.24 -0.75 4.13 3.67 1ag0B1 VAL 100 HB -0.04 -0.07 -0.09 -0.04 2.12 1.87 1ag0B1 VAL 100 HG13 -0.09 0.01 -0.55 -0.04 0.97 0.30 1ag0B1 VAL 100 HG23 -0.01 0.09 -0.21 -0.04 0.95 0.78 1ag0B1 SER 101 H 0.03 0.00 -0.71 -0.55 8.46 7.24 1ag0B1 SER 101 HA 0.03 0.18 0.53 -0.75 4.49 4.47 1ag0B1 SER 101 HB2 0.03 0.00 -0.07 -0.04 3.95 3.88 1ag0B1 SER 101 HB3 0.02 0.02 0.08 -0.04 3.93 4.01 1ag0B1 LYS 102 H 0.08 0.41 -0.20 -0.55 8.42 8.15 1ag0B1 LYS 102 HA 0.04 0.08 0.53 -0.75 4.32 4.22 1ag0B1 LYS 102 HB2 0.11 0.14 0.11 -0.04 1.87 2.19 1ag0B1 LYS 102 HB3 0.01 -0.04 -0.00 -0.04 1.79 1.71 1ag0B1 LYS 102 HG2 0.04 0.01 0.05 -0.04 1.46 1.52 1ag0B1 LYS 102 HG3 0.06 -0.08 0.02 -0.04 1.46 1.42 1ag0B1 LYS 102 HD2 0.05 0.09 0.08 -0.04 1.69 1.87 1ag0B1 LYS 102 HD3 0.06 -0.01 0.07 -0.04 1.68 1.75 1ag0B1 LYS 102 HE2 0.12 -0.08 0.18 -0.04 2.99 3.16 1ag0B1 LYS 102 HE3 0.24 0.11 0.11 -0.04 2.99 3.41 1ag0B1 LEU 103 H 0.02 0.10 -0.47 -0.55 8.37 7.47 1ag0B1 LEU 103 HA -0.31 0.03 0.49 -0.75 4.35 3.80 1ag0B1 LEU 103 HB2 -0.00 0.18 -0.02 -0.04 1.64 1.75 1ag0B1 LEU 103 HB3 0.00 -0.01 -0.10 -0.04 1.64 1.49 1ag0B1 LEU 103 HG -0.38 -0.03 -0.12 -0.04 1.64 1.06 1ag0B1 LEU 103 HD13 -0.46 -0.01 -0.24 -0.04 0.93 0.18 1ag0B1 LEU 103 HD23 0.17 -0.01 -0.18 -0.04 0.89 0.83 1ag0B1 LYS 104 H 0.52 0.16 0.12 -0.55 8.42 8.67 1ag0B1 LYS 104 HA 0.11 0.20 0.82 -0.75 4.32 4.69 1ag0B1 LYS 104 HB2 0.22 -0.02 -0.11 -0.04 1.87 1.92 1ag0B1 LYS 104 HB3 0.11 -0.03 -0.07 -0.04 1.79 1.76 1ag0B1 LYS 104 HG2 0.07 0.02 0.13 -0.04 1.46 1.64 1ag0B1 LYS 104 HG3 0.09 0.07 -0.08 -0.04 1.46 1.49 1ag0B1 LYS 104 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1ag0B1 LYS 104 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.62 1ag0B1 LYS 104 HE2 0.03 -0.05 0.04 -0.04 2.99 2.97 1ag0B1 LYS 104 HE3 0.04 0.19 0.06 -0.04 2.99 3.23 1ag0B1 GLU 105 H 0.07 0.16 0.17 -0.55 8.60 8.45 1ag0B1 GLU 105 HA 0.07 0.15 0.65 -0.75 4.29 4.39 1ag0B1 GLU 105 HB2 0.03 -0.02 0.15 -0.04 2.09 2.22 1ag0B1 GLU 105 HB3 0.03 0.01 0.10 -0.04 1.99 2.08 1ag0B1 GLU 105 HG2 0.03 -0.01 0.06 -0.04 2.34 2.38 1ag0B1 GLU 105 HG3 0.05 0.06 0.02 -0.04 2.34 2.43 1ag0B1 GLY 106 H 0.02 0.19 0.17 -0.55 8.43 8.26 1ag0B1 GLY 106 HA2 -0.01 -0.01 0.40 -0.51 4.01 3.88 1ag0B1 GLY 106 HA3 -0.00 0.16 0.71 -0.51 4.01 4.36 1ag0B1 GLU 107 H -0.03 0.24 -0.70 -0.55 8.60 7.57 1ag0B1 GLU 107 HA -0.14 0.03 0.56 -0.75 4.29 3.99 1ag0B1 GLU 107 HB2 -0.08 0.04 -0.01 -0.04 2.09 2.00 1ag0B1 GLU 107 HB3 -0.41 0.02 -0.02 -0.04 1.99 1.54 1ag0B1 GLU 107 HG2 -0.47 -0.03 -0.06 -0.04 2.34 1.73 1ag0B1 GLU 107 HG3 -0.20 -0.05 0.10 -0.04 2.34 2.15 1ag0B1 GLN 108 H -0.22 0.10 0.22 -0.55 8.47 8.03 1ag0B1 GLN 108 HA -0.15 0.21 0.99 -0.75 4.36 4.66 1ag0B1 GLN 108 HB2 -0.09 -0.00 0.19 -0.04 2.15 2.20 1ag0B1 GLN 108 HB3 -0.08 -0.08 0.13 -0.04 2.02 1.95 1ag0B1 GLN 108 HG2 -0.03 0.02 0.03 -0.04 2.40 2.37 1ag0B1 GLN 108 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.34 1ag0B1 GLN 108 HE21 0.08 0.28 0.24 -0.04 6.97 7.53 1ag0B1 GLN 108 HE22 -0.01 0.02 0.33 -0.04 7.69 7.99 1ag0B1 TYR 109 H 0.02 0.36 0.32 -0.55 8.29 8.44 1ag0B1 TYR 109 HA 0.02 -0.00 1.00 -0.75 4.56 4.83 1ag0B1 TYR 109 HB2 0.04 0.04 0.03 -0.04 3.06 3.13 1ag0B1 TYR 109 HB3 0.01 0.03 0.02 -0.04 2.98 3.00 1ag0B1 TYR 109 HD2 0.02 0.00 -0.13 -0.04 7.15 7.01 1ag0B1 TYR 109 HE2 0.02 0.09 0.03 -0.04 6.85 6.95 1ag0B1 MET 110 H 0.18 0.85 0.40 -0.55 8.47 9.36 1ag0B1 MET 110 HA 0.08 0.07 0.93 -0.75 4.52 4.83 1ag0B1 MET 110 HB2 0.11 -0.09 -0.08 -0.04 2.15 2.05 1ag0B1 MET 110 HB3 0.09 0.10 0.02 -0.04 2.03 2.20 1ag0B1 MET 110 HG2 0.01 0.11 0.20 -0.04 2.63 2.91 1ag0B1 MET 110 HG3 0.00 -0.16 -0.19 -0.04 2.56 2.18 1ag0B1 MET 110 HE3 -0.07 -0.03 -0.01 -0.04 2.10 1.95 1ag0B1 PHE 111 H -0.23 0.23 0.03 -0.55 8.34 7.83 1ag0B1 PHE 111 HA -0.79 0.38 1.11 -0.75 4.62 4.57 1ag0B1 PHE 111 HB2 -1.75 0.05 -0.05 -0.04 3.15 1.36 1ag0B1 PHE 111 HB3 -0.59 -0.10 -0.16 -0.04 3.06 2.16 1ag0B1 PHE 111 HD2 -0.19 0.00 -0.44 -0.04 7.28 6.61 1ag0B1 PHE 111 HE2 -0.20 0.04 -0.36 -0.04 7.38 6.82 1ag0B1 PHE 111 HZ 0.04 0.02 -0.38 -0.04 7.32 6.96 1ag0B1 PHE 112 H -0.89 0.49 0.33 -0.55 8.34 7.72 1ag0B1 PHE 112 HA 0.14 0.16 0.45 -0.75 4.62 4.62 1ag0B1 PHE 112 HB2 -0.01 -0.03 0.21 -0.04 3.15 3.27 1ag0B1 PHE 112 HB3 -0.10 0.07 0.16 -0.04 3.06 3.15 1ag0B1 PHE 112 HD2 -0.08 0.01 -0.60 -0.04 7.28 6.57 1ag0B1 PHE 112 HE2 -0.05 0.02 -0.26 -0.04 7.38 7.04 1ag0B1 PHE 112 HZ -0.05 -0.06 -0.29 -0.04 7.32 6.88 1ag0B1 ASP 113 H 0.31 0.43 0.21 -0.55 8.40 8.80 1ag0B1 ASP 113 HA 0.23 0.06 0.71 -0.75 4.63 4.88 1ag0B1 ASP 113 HB2 -0.00 0.08 -0.07 -0.04 2.71 2.67 1ag0B1 ASP 113 HB3 0.08 0.05 0.01 -0.04 2.70 2.80 1ag0B1 THR 114 H 0.20 0.11 0.02 -0.55 8.28 8.06 1ag0B1 THR 114 HA 0.15 0.11 0.67 -0.75 4.39 4.57 1ag0B1 THR 114 HB 0.10 0.26 0.10 -0.04 4.32 4.74 1ag0B1 THR 114 HG23 0.22 -0.05 -0.14 -0.04 1.22 1.21 1ag0B1 PHE 115 H 0.18 -0.05 -0.16 -0.55 8.34 7.76 1ag0B1 PHE 115 HA -0.65 0.09 0.34 -0.75 4.62 3.65 1ag0B1 PHE 115 HB2 -0.19 0.11 0.11 -0.04 3.15 3.14 1ag0B1 PHE 115 HB3 -0.73 -0.10 -0.01 -0.04 3.06 2.19 1ag0B1 PHE 115 HD2 -0.36 0.06 -0.19 -0.04 7.28 6.76 1ag0B1 PHE 115 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.25 1ag0B1 PHE 115 HZ -0.04 0.21 0.07 -0.04 7.32 7.53 1ag0B1 PRO 116 HA -0.11 -0.01 0.48 -0.51 4.44 4.29 1ag0B1 PRO 116 HB2 -0.13 -0.01 0.11 -0.04 2.28 2.21 1ag0B1 PRO 116 HB3 -0.13 -0.01 0.13 -0.04 2.02 1.97 1ag0B1 PRO 116 HG2 -0.56 0.00 0.15 -0.04 2.03 1.58 1ag0B1 PRO 116 HG3 -0.39 0.13 0.19 -0.04 2.03 1.92 1ag0B1 PRO 116 HD2 -2.60 0.04 0.21 -0.04 3.68 1.29 1ag0B1 PRO 116 HD3 -1.97 0.21 0.23 -0.04 3.65 2.09 1ag0B1 GLY 117 H 0.01 0.12 0.18 -0.55 8.43 8.19 1ag0B1 GLY 117 HA2 0.05 -0.04 0.34 -0.51 4.01 3.86 1ag0B1 GLY 117 HA3 0.11 0.12 0.44 -0.51 4.01 4.16 1ag0B1 HIS 118 H 0.18 0.48 -0.28 -0.55 8.41 8.25 1ag0B1 HIS 118 HA -0.02 0.19 0.82 -0.75 4.63 4.86 1ag0B1 HIS 118 HB2 0.10 0.21 -0.05 -0.04 3.26 3.48 1ag0B1 HIS 118 HB3 -0.00 -0.07 -0.08 -0.04 3.20 3.00 1ag0B1 HIS 118 HD2 -0.03 -0.02 -0.47 -0.04 6.97 6.41 1ag0B1 HIS 118 HE1 -0.66 -0.16 -0.25 -0.04 7.75 6.64 1ag0B1 SER 119 H 0.10 0.18 0.05 -0.55 8.46 8.24 1ag0B1 SER 119 HA 0.06 0.20 0.41 -0.75 4.49 4.41 1ag0B1 SER 119 HB2 -0.03 -0.02 0.14 -0.04 3.95 4.00 1ag0B1 SER 119 HB3 0.04 0.17 0.19 -0.04 3.93 4.29 1ag0B1 ALA 120 H 0.01 0.09 -0.77 -0.55 8.40 7.19 1ag0B1 ALA 120 HA -0.03 0.13 0.63 -0.75 4.34 4.32 1ag0B1 ALA 120 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.35 1ag0B1 LEU 121 H -0.03 0.24 -0.02 -0.55 8.37 8.01 1ag0B1 LEU 121 HA -0.03 0.13 0.85 -0.75 4.35 4.54 1ag0B1 LEU 121 HB2 -0.05 -0.09 0.14 -0.04 1.64 1.60 1ag0B1 LEU 121 HB3 -0.10 0.34 0.26 -0.04 1.64 2.10 1ag0B1 LEU 121 HG -0.04 -0.05 0.18 -0.04 1.64 1.70 1ag0B1 LEU 121 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1ag0B1 LEU 121 HD23 -0.06 0.01 0.07 -0.04 0.89 0.87 1ag0B1 MET 122 H -0.03 0.04 -0.48 -0.55 8.47 7.45 1ag0B1 MET 122 HA -0.04 0.09 0.81 -0.75 4.52 4.63 1ag0B1 MET 122 HB2 -0.14 0.13 -0.10 -0.04 2.15 2.00 1ag0B1 MET 122 HB3 -0.56 -0.10 0.00 -0.04 2.03 1.33 1ag0B1 MET 122 HG2 -0.63 -0.19 -0.06 -0.04 2.63 1.71 1ag0B1 MET 122 HG3 -0.29 0.33 -0.54 -0.04 2.56 2.02 1ag0B1 MET 122 HE3 -1.19 -0.04 -0.26 -0.04 2.10 0.57 1ag0B1 LYS 123 H 0.05 0.33 0.10 -0.55 8.42 8.35 1ag0B1 LYS 123 HA -0.03 0.21 0.78 -0.75 4.32 4.52 1ag0B1 LYS 123 HB2 -0.10 -0.05 0.20 -0.04 1.87 1.87 1ag0B1 LYS 123 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 1ag0B1 LYS 123 HG2 -0.02 -0.12 -0.27 -0.04 1.46 1.00 1ag0B1 LYS 123 HG3 -0.06 -0.04 -0.13 -0.04 1.46 1.20 1ag0B1 LYS 123 HD2 -0.08 -0.10 0.00 -0.04 1.69 1.47 1ag0B1 LYS 123 HD3 -0.06 0.48 0.09 -0.04 1.68 2.15 1ag0B1 LYS 123 HE2 -0.04 0.06 0.08 -0.04 2.99 3.04 1ag0B1 LYS 123 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.86 1ag0B1 GLY 124 H -0.51 0.44 0.36 -0.55 8.43 8.17 1ag0B1 GLY 124 HA2 -0.19 0.12 0.49 -0.51 4.01 3.92 1ag0B1 GLY 124 HA3 -0.73 -0.00 0.33 -0.51 4.01 3.09 1ag0B1 THR 125 H 0.11 0.42 0.29 -0.55 8.28 8.54 1ag0B1 THR 125 HA 0.06 0.25 1.24 -0.75 4.39 5.19 1ag0B1 THR 125 HB 0.06 0.09 0.14 -0.04 4.32 4.57 1ag0B1 THR 125 HG23 0.01 0.03 -0.05 -0.04 1.22 1.17 1ag0B1 LEU 126 H 0.21 0.44 0.06 -0.55 8.37 8.53 1ag0B1 LEU 126 HA 0.21 0.25 0.98 -0.75 4.35 5.03 1ag0B1 LEU 126 HB2 0.33 -0.04 -0.20 -0.04 1.64 1.68 1ag0B1 LEU 126 HB3 0.23 -0.06 -0.08 -0.04 1.64 1.68 1ag0B1 LEU 126 HG 0.06 0.08 -0.18 -0.04 1.64 1.56 1ag0B1 LEU 126 HD13 0.24 -0.01 -0.24 -0.04 0.93 0.89 1ag0B1 LEU 126 HD23 0.04 -0.01 -0.33 -0.04 0.89 0.55 1ag0B1 THR 127 H 0.08 0.94 0.47 -0.55 8.28 9.22 1ag0B1 THR 127 HA 0.10 0.17 1.04 -0.75 4.39 4.94 1ag0B1 THR 127 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 1ag0B1 THR 127 HG23 0.04 0.00 -0.14 -0.04 1.22 1.08 1ag0B1 LEU 128 H 0.10 0.24 0.11 -0.55 8.37 8.27 1ag0B1 LEU 128 HA -0.00 0.23 0.90 -0.75 4.35 4.73 1ag0B1 LEU 128 HB2 0.08 -0.02 -0.07 -0.04 1.64 1.59 1ag0B1 LEU 128 HB3 0.13 0.05 0.10 -0.04 1.64 1.88 1ag0B1 LEU 128 HG 0.04 -0.04 -0.26 -0.04 1.64 1.34 1ag0B1 LEU 128 HD13 0.00 0.05 -0.17 -0.04 0.93 0.77 1ag0B1 LEU 128 HD23 0.09 -0.01 -0.48 -0.04 0.89 0.45 1ag0B1 LYS 129 H 0.00 0.44 0.03 -0.55 8.42 8.34 1ag0B1 LYS 129 HA 0.01 0.10 0.30 -0.75 4.32 3.99 1ag0B1 LYS 129 HB2 0.02 0.01 0.06 -0.04 1.87 1.91 1ag0B1 LYS 129 HB3 0.02 0.16 -0.11 -0.04 1.79 1.83 1ag0B1 LYS 129 HG2 0.02 -0.06 -0.33 -0.04 1.46 1.05 1ag0B1 LYS 129 HG3 0.02 0.02 -0.10 -0.04 1.46 1.35 1ag0B1 LYS 129 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1ag0B1 LYS 129 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 1ag0B1 LYS 129 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 1ag0B1 LYS 129 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.87