============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 -1.268 43.227 37.541 -99.200 -91.000 PHE 7 1.000 0.891 45.174 28.849 -99.200 -91.000 HIS 33 0.900 -0.115 39.293 35.792 -99.200 -91.000 TYR 46 0.840 1.676 40.061 41.255 -99.200 -91.000 TRP 56 1.040 -3.604 55.907 23.989 -99.200 -91.000 TRP6 56 1.020 -3.154 56.049 21.676 -99.200 -91.000 TYR 57 0.840 -10.970 62.043 22.483 -99.200 -91.000 TYR 58 0.840 -7.228 65.728 21.853 -99.200 -91.000 TRP 65 1.040 -3.986 50.699 33.191 -99.200 -91.000 TRP6 65 1.020 -4.321 49.760 35.325 -99.200 -91.000 PHE 68 1.000 -8.610 46.166 36.870 -99.200 -91.000 PHE 69 1.000 -8.433 54.537 35.753 -99.200 -91.000 PHE 77 1.000 -4.444 49.943 44.985 -99.200 -91.000 PHE 85 1.000 5.365 50.617 33.307 -99.200 -91.000 TYR 93 0.840 -2.173 64.288 21.424 -99.200 -91.000 TYR 96 0.840 -5.197 68.040 26.871 -99.200 -91.000 PHE 97 1.000 5.037 63.955 28.284 -99.200 -91.000 HIS 118 0.900 6.997 60.817 43.520 -99.200 -91.000 TRP 119 1.040 12.150 60.086 34.790 -99.200 -91.000 TRP6 119 1.020 14.066 58.914 35.513 -99.200 -91.000 TYR 124 0.840 10.573 63.584 30.448 -99.200 -91.000 HIS 125 0.900 10.557 68.820 24.116 -99.200 -91.000 PHE 126 1.000 5.701 68.669 31.041 -99.200 -91.000 HIS 137 0.900 11.470 65.453 41.333 -99.200 -91.000 PHE 138 1.000 6.836 64.092 33.653 -99.200 -91.000 TRP 159 1.040 11.025 54.988 37.054 -99.200 -91.000 TRP6 159 1.020 9.662 53.054 36.924 -99.200 -91.000 HIS 168 0.900 15.255 50.145 50.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag9A1 ALA 2 HA 0.08 0.01 0.12 -0.75 4.34 3.80 1ag9A1 ALA 2 HB3 0.11 -0.00 -0.43 -0.04 1.41 1.05 1ag9A1 ILE 3 H 0.10 0.15 0.13 -0.55 8.25 8.07 1ag9A1 ILE 3 HA 0.15 0.11 0.57 -0.75 4.18 4.26 1ag9A1 ILE 3 HB 0.09 -0.05 0.07 -0.04 1.89 1.97 1ag9A1 ILE 3 HG12 0.06 0.01 0.18 -0.04 1.49 1.70 1ag9A1 ILE 3 HG13 0.08 0.09 -0.01 -0.04 1.21 1.33 1ag9A1 ILE 3 HG23 0.06 0.00 0.06 -0.04 0.93 1.01 1ag9A1 ILE 3 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 1ag9A1 THR 4 H 0.13 0.44 0.03 -0.55 8.28 8.33 1ag9A1 THR 4 HA 0.10 0.30 1.00 -0.75 4.39 5.03 1ag9A1 THR 4 HB 0.04 0.00 0.12 -0.04 4.32 4.44 1ag9A1 THR 4 HG23 0.03 -0.04 -0.28 -0.04 1.22 0.88 1ag9A1 GLY 5 H -0.19 0.64 0.31 -0.55 8.43 8.64 1ag9A1 GLY 5 HA2 -0.55 0.10 0.97 -0.51 4.01 4.01 1ag9A1 GLY 5 HA3 -1.53 0.06 0.30 -0.51 4.01 2.34 1ag9A1 ILE 6 H -0.15 0.84 0.26 -0.55 8.25 8.65 1ag9A1 ILE 6 HA 0.18 0.21 0.96 -0.75 4.18 4.77 1ag9A1 ILE 6 HB 0.06 -0.00 0.28 -0.04 1.89 2.19 1ag9A1 ILE 6 HG12 0.12 -0.03 -0.12 -0.04 1.49 1.42 1ag9A1 ILE 6 HG13 0.02 0.09 -0.16 -0.04 1.21 1.12 1ag9A1 ILE 6 HG23 0.36 -0.04 -0.12 -0.04 0.93 1.08 1ag9A1 ILE 6 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 1ag9A1 PHE 7 H 0.38 0.67 0.34 -0.55 8.34 9.18 1ag9A1 PHE 7 HA 0.01 0.27 0.98 -0.75 4.62 5.13 1ag9A1 PHE 7 HB2 0.19 0.01 0.12 -0.04 3.15 3.43 1ag9A1 PHE 7 HB3 -0.17 -0.09 -0.06 -0.04 3.06 2.70 1ag9A1 PHE 7 HD2 -0.16 0.01 -0.26 -0.04 7.28 6.83 1ag9A1 PHE 7 HE2 -0.36 0.02 -0.17 -0.04 7.38 6.83 1ag9A1 PHE 7 HZ -0.20 0.28 -0.35 -0.04 7.32 7.01 1ag9A1 PHE 8 H -0.21 0.61 0.33 -0.55 8.34 8.51 1ag9A1 PHE 8 HA 0.20 0.32 1.16 -0.75 4.62 5.55 1ag9A1 PHE 8 HB2 0.09 -0.09 -0.10 -0.04 3.15 3.02 1ag9A1 PHE 8 HB3 0.18 0.06 -0.11 -0.04 3.06 3.16 1ag9A1 PHE 8 HD2 0.04 -0.00 -0.39 -0.04 7.28 6.89 1ag9A1 PHE 8 HE2 -0.02 0.01 -0.23 -0.04 7.38 7.10 1ag9A1 PHE 8 HZ -0.03 0.06 -0.10 -0.04 7.32 7.21 1ag9A1 GLY 9 H 0.35 0.54 0.30 -0.55 8.43 9.07 1ag9A1 GLY 9 HA2 -0.24 0.07 0.81 -0.51 4.01 4.14 1ag9A1 GLY 9 HA3 -0.06 0.01 0.35 -0.51 4.01 3.80 1ag9A1 SER 10 H 0.10 0.35 0.14 -0.55 8.46 8.50 1ag9A1 SER 10 HA 0.23 0.04 0.72 -0.75 4.49 4.72 1ag9A1 SER 10 HB2 0.29 0.11 -0.30 -0.04 3.95 4.00 1ag9A1 SER 10 HB3 0.29 0.20 -0.05 -0.04 3.93 4.32 1ag9A1 ASP 11 H 0.24 0.04 0.19 -0.55 8.40 8.32 1ag9A1 ASP 11 HA -0.14 0.28 0.81 -0.75 4.63 4.82 1ag9A1 ASP 11 HB2 -0.28 -0.11 0.18 -0.04 2.71 2.46 1ag9A1 ASP 11 HB3 -0.67 0.14 -0.02 -0.04 2.70 2.11 1ag9A1 THR 12 H 0.31 -0.07 0.15 -0.55 8.28 8.12 1ag9A1 THR 12 HA 0.07 0.41 0.97 -0.75 4.39 5.09 1ag9A1 THR 12 HB 0.13 0.13 0.20 -0.04 4.32 4.74 1ag9A1 THR 12 HG23 0.26 0.02 -0.06 -0.04 1.22 1.40 1ag9A1 GLY 13 H 0.10 -0.04 -0.30 -0.55 8.43 7.65 1ag9A1 GLY 13 HA2 0.02 0.04 0.20 -0.51 4.01 3.76 1ag9A1 GLY 13 HA3 0.02 0.33 0.41 -0.51 4.01 4.26 1ag9A1 ASN 14 H 0.09 0.03 -0.28 -0.55 8.53 7.82 1ag9A1 ASN 14 HA -0.00 0.23 0.35 -0.75 4.76 4.59 1ag9A1 ASN 14 HB2 0.04 -0.12 0.10 -0.04 2.88 2.86 1ag9A1 ASN 14 HB3 -0.00 0.03 -0.02 -0.04 2.79 2.76 1ag9A1 ASN 14 HD21 0.02 0.13 -0.03 -0.04 7.03 7.12 1ag9A1 ASN 14 HD22 0.00 -0.09 -0.00 -0.04 7.74 7.61 1ag9A1 THR 15 H 0.07 0.00 -0.02 -0.55 8.28 7.79 1ag9A1 THR 15 HA 0.07 0.12 0.34 -0.75 4.39 4.16 1ag9A1 THR 15 HB 0.16 0.11 0.06 -0.04 4.32 4.62 1ag9A1 THR 15 HG23 0.08 0.04 -0.19 -0.04 1.22 1.11 1ag9A1 GLU 16 H -0.08 -0.07 -0.54 -0.55 8.60 7.36 1ag9A1 GLU 16 HA -1.20 0.09 0.26 -0.75 4.29 2.69 1ag9A1 GLU 16 HB2 -0.41 -0.09 -0.05 -0.04 2.09 1.50 1ag9A1 GLU 16 HB3 -0.20 0.14 0.03 -0.04 1.99 1.92 1ag9A1 GLU 16 HG2 -0.31 0.06 -0.27 -0.04 2.34 1.78 1ag9A1 GLU 16 HG3 -0.89 0.02 -0.07 -0.04 2.34 1.35 1ag9A1 ASN 17 H -0.11 0.44 -0.22 -0.55 8.53 8.10 1ag9A1 ASN 17 HA -0.10 0.06 0.33 -0.75 4.76 4.29 1ag9A1 ASN 17 HB2 -0.05 0.13 0.21 -0.04 2.88 3.13 1ag9A1 ASN 17 HB3 -0.05 -0.02 -0.03 -0.04 2.79 2.65 1ag9A1 ASN 17 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 1ag9A1 ASN 17 HD22 -0.02 -0.09 -0.03 -0.04 7.74 7.57 1ag9A1 ILE 18 H -0.04 0.36 -0.19 -0.55 8.25 7.83 1ag9A1 ILE 18 HA -0.10 0.03 0.33 -0.75 4.18 3.69 1ag9A1 ILE 18 HB 0.13 0.05 0.02 -0.04 1.89 2.06 1ag9A1 ILE 18 HG12 -0.01 0.22 0.01 -0.04 1.49 1.66 1ag9A1 ILE 18 HG13 -0.03 -0.09 -0.12 -0.04 1.21 0.94 1ag9A1 ILE 18 HG23 -0.27 0.01 -0.11 -0.04 0.93 0.52 1ag9A1 ILE 18 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1ag9A1 ALA 19 H -0.02 0.48 -0.30 -0.55 8.40 8.01 1ag9A1 ALA 19 HA -0.08 0.03 0.24 -0.75 4.34 3.77 1ag9A1 ALA 19 HB3 0.07 0.03 0.00 -0.04 1.41 1.47 1ag9A1 LYS 20 H -0.13 0.48 -0.23 -0.55 8.42 7.99 1ag9A1 LYS 20 HA -0.06 0.06 0.44 -0.75 4.32 4.01 1ag9A1 LYS 20 HB2 -0.09 0.09 0.11 -0.04 1.87 1.94 1ag9A1 LYS 20 HB3 -0.06 -0.02 0.00 -0.04 1.79 1.67 1ag9A1 LYS 20 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 1ag9A1 LYS 20 HG3 -0.15 0.03 -0.02 -0.04 1.46 1.28 1ag9A1 LYS 20 HD2 -0.06 0.01 -0.04 -0.04 1.69 1.55 1ag9A1 LYS 20 HD3 -0.10 -0.04 -0.08 -0.04 1.68 1.42 1ag9A1 LYS 20 HE2 -0.15 0.05 -0.35 -0.04 2.99 2.49 1ag9A1 LYS 20 HE3 -0.08 0.04 -0.02 -0.04 2.99 2.88 1ag9A1 MET 21 H -0.09 0.42 -0.19 -0.55 8.47 8.07 1ag9A1 MET 21 HA -0.05 0.03 0.38 -0.75 4.52 4.13 1ag9A1 MET 21 HB2 -0.10 0.11 0.13 -0.04 2.15 2.25 1ag9A1 MET 21 HB3 -0.06 -0.03 -0.06 -0.04 2.03 1.84 1ag9A1 MET 21 HG2 -0.04 -0.01 -0.01 -0.04 2.63 2.52 1ag9A1 MET 21 HG3 -0.06 0.15 -0.01 -0.04 2.56 2.59 1ag9A1 MET 21 HE3 -0.04 0.01 -0.07 -0.04 2.10 1.97 1ag9A1 ILE 22 H -0.13 0.52 -0.18 -0.55 8.25 7.92 1ag9A1 ILE 22 HA -0.05 0.02 0.35 -0.75 4.18 3.74 1ag9A1 ILE 22 HB -0.16 0.12 0.05 -0.04 1.89 1.86 1ag9A1 ILE 22 HG12 -0.09 -0.04 -0.05 -0.04 1.49 1.28 1ag9A1 ILE 22 HG13 -0.28 0.20 0.04 -0.04 1.21 1.13 1ag9A1 ILE 22 HG23 -0.01 0.00 -0.17 -0.04 0.93 0.71 1ag9A1 ILE 22 HD13 -0.93 -0.04 -0.18 -0.04 0.88 -0.30 1ag9A1 GLN 23 H -0.05 0.48 -0.19 -0.55 8.47 8.17 1ag9A1 GLN 23 HA -0.01 0.08 0.23 -0.75 4.36 3.90 1ag9A1 GLN 23 HB2 -0.01 0.02 -0.10 -0.04 2.15 2.02 1ag9A1 GLN 23 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1ag9A1 GLN 23 HG2 -0.01 -0.07 -0.53 -0.04 2.40 1.74 1ag9A1 GLN 23 HG3 -0.01 0.18 -0.15 -0.04 2.39 2.37 1ag9A1 GLN 23 HE21 -0.03 -0.12 0.07 -0.04 6.97 6.85 1ag9A1 GLN 23 HE22 -0.01 0.60 0.16 -0.04 7.69 8.40 1ag9A1 LYS 24 H -0.03 0.53 -0.27 -0.55 8.42 8.10 1ag9A1 LYS 24 HA -0.02 -0.04 0.44 -0.75 4.32 3.94 1ag9A1 LYS 24 HB2 -0.03 0.06 0.12 -0.04 1.87 1.98 1ag9A1 LYS 24 HB3 -0.03 0.09 0.12 -0.04 1.79 1.93 1ag9A1 LYS 24 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.31 1ag9A1 LYS 24 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.41 1ag9A1 LYS 24 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1ag9A1 LYS 24 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1ag9A1 LYS 24 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ag9A1 LYS 24 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1ag9A1 GLN 25 H -0.03 0.50 -0.19 -0.55 8.47 8.21 1ag9A1 GLN 25 HA -0.01 0.02 0.45 -0.75 4.36 4.06 1ag9A1 GLN 25 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 1ag9A1 GLN 25 HB3 -0.02 0.05 0.06 -0.04 2.02 2.08 1ag9A1 GLN 25 HG2 -0.01 0.04 -0.18 -0.04 2.40 2.21 1ag9A1 GLN 25 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.34 1ag9A1 GLN 25 HE21 0.02 0.21 0.16 -0.04 6.97 7.32 1ag9A1 GLN 25 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 1ag9A1 LEU 26 H -0.02 0.58 -0.15 -0.55 8.37 8.23 1ag9A1 LEU 26 HA -0.02 0.03 0.54 -0.75 4.35 4.15 1ag9A1 LEU 26 HB2 -0.01 0.06 0.03 -0.04 1.64 1.68 1ag9A1 LEU 26 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1ag9A1 LEU 26 HG -0.03 0.01 -0.04 -0.04 1.64 1.53 1ag9A1 LEU 26 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.66 1ag9A1 LEU 26 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.73 1ag9A1 GLY 27 H -0.01 0.33 -0.41 -0.55 8.43 7.80 1ag9A1 GLY 27 HA2 -0.00 -0.02 0.40 -0.51 4.01 3.87 1ag9A1 GLY 27 HA3 0.00 0.11 0.71 -0.51 4.01 4.32 1ag9A1 LYS 28 H -0.00 0.11 0.14 -0.55 8.42 8.12 1ag9A1 LYS 28 HA 0.00 0.25 0.44 -0.75 4.32 4.26 1ag9A1 LYS 28 HB2 0.00 -0.05 0.10 -0.04 1.87 1.88 1ag9A1 LYS 28 HB3 0.00 0.05 0.06 -0.04 1.79 1.85 1ag9A1 LYS 28 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1ag9A1 LYS 28 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1ag9A1 LYS 28 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1ag9A1 LYS 28 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 1ag9A1 LYS 28 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1ag9A1 LYS 28 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.91 1ag9A1 ASP 29 H 0.01 0.02 -0.38 -0.55 8.40 7.51 1ag9A1 ASP 29 HA 0.02 0.14 0.51 -0.75 4.63 4.55 1ag9A1 ASP 29 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 1ag9A1 ASP 29 HB3 0.01 -0.05 0.05 -0.04 2.70 2.67 1ag9A1 VAL 30 H 0.02 0.50 -0.33 -0.55 8.24 7.88 1ag9A1 VAL 30 HA 0.04 0.09 0.86 -0.75 4.13 4.36 1ag9A1 VAL 30 HB 0.01 0.23 -0.02 -0.04 2.12 2.30 1ag9A1 VAL 30 HG13 0.02 -0.04 -0.07 -0.04 0.97 0.84 1ag9A1 VAL 30 HG23 0.01 -0.04 -0.05 -0.04 0.95 0.83 1ag9A1 ALA 31 H 0.02 0.29 -0.02 -0.55 8.40 8.15 1ag9A1 ALA 31 HA 0.05 0.35 1.02 -0.75 4.34 5.00 1ag9A1 ALA 31 HB3 0.01 -0.03 -0.18 -0.04 1.41 1.17 1ag9A1 ASP 32 H 0.02 0.74 0.37 -0.55 8.40 8.98 1ag9A1 ASP 32 HA 0.00 0.12 0.80 -0.75 4.63 4.80 1ag9A1 ASP 32 HB2 0.19 -0.02 0.08 -0.04 2.71 2.91 1ag9A1 ASP 32 HB3 0.03 -0.06 0.04 -0.04 2.70 2.67 1ag9A1 VAL 33 H -0.11 0.20 0.17 -0.55 8.24 7.95 1ag9A1 VAL 33 HA -0.00 0.24 1.03 -0.75 4.13 4.65 1ag9A1 VAL 33 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1ag9A1 VAL 33 HG13 0.18 -0.04 -0.22 -0.04 0.97 0.86 1ag9A1 VAL 33 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1ag9A1 HIS 34 H -0.07 0.74 0.33 -0.55 8.41 8.87 1ag9A1 HIS 34 HA -0.15 0.14 0.85 -0.75 4.63 4.72 1ag9A1 HIS 34 HB2 -1.08 0.01 -0.03 -0.04 3.26 2.13 1ag9A1 HIS 34 HB3 -0.24 0.00 -0.11 -0.04 3.20 2.81 1ag9A1 HIS 34 HD2 -0.59 0.02 -0.45 -0.04 6.97 5.91 1ag9A1 HIS 34 HE1 0.12 0.01 -0.05 -0.04 7.75 7.79 1ag9A1 ASP 35 H -0.17 0.23 0.11 -0.55 8.40 8.02 1ag9A1 ASP 35 HA -1.50 0.15 0.76 -0.75 4.63 3.28 1ag9A1 ASP 35 HB2 -0.23 0.06 0.06 -0.04 2.71 2.56 1ag9A1 ASP 35 HB3 -0.22 0.03 0.13 -0.04 2.70 2.60 1ag9A1 ILE 36 H -0.74 0.80 0.29 -0.55 8.25 8.05 1ag9A1 ILE 36 HA -0.54 0.13 0.30 -0.75 4.18 3.31 1ag9A1 ILE 36 HB -1.33 0.06 -0.13 -0.04 1.89 0.44 1ag9A1 ILE 36 HG12 -2.50 -0.03 -0.14 -0.04 1.49 -1.22 1ag9A1 ILE 36 HG13 -1.23 0.05 -0.15 -0.04 1.21 -0.16 1ag9A1 ILE 36 HG23 -1.04 -0.02 -0.18 -0.04 0.93 -0.35 1ag9A1 ILE 36 HD13 -1.80 0.02 -0.09 -0.04 0.88 -1.03 1ag9A1 ALA 37 H -0.40 -0.00 -0.23 -0.55 8.40 7.22 1ag9A1 ALA 37 HA -0.20 0.13 0.38 -0.75 4.34 3.90 1ag9A1 ALA 37 HB3 -0.16 -0.02 0.06 -0.04 1.41 1.24 1ag9A1 LYS 38 H -0.19 0.33 -0.52 -0.55 8.42 7.48 1ag9A1 LYS 38 HA -0.05 0.20 0.83 -0.75 4.32 4.55 1ag9A1 LYS 38 HB2 -0.07 0.01 0.07 -0.04 1.87 1.85 1ag9A1 LYS 38 HB3 -0.03 0.02 0.18 -0.04 1.79 1.91 1ag9A1 LYS 38 HG2 -0.05 0.07 -0.09 -0.04 1.46 1.35 1ag9A1 LYS 38 HG3 -0.10 -0.18 -0.22 -0.04 1.46 0.92 1ag9A1 LYS 38 HD2 -0.06 -0.04 0.02 -0.04 1.69 1.58 1ag9A1 LYS 38 HD3 -0.03 0.05 0.01 -0.04 1.68 1.67 1ag9A1 LYS 38 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.93 1ag9A1 LYS 38 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.78 1ag9A1 SER 39 H -0.13 0.42 -0.20 -0.55 8.46 8.01 1ag9A1 SER 39 HA 0.07 0.16 0.98 -0.75 4.49 4.95 1ag9A1 SER 39 HB2 -0.28 0.02 0.03 -0.04 3.95 3.67 1ag9A1 SER 39 HB3 0.05 0.02 0.00 -0.04 3.93 3.97 1ag9A1 SER 40 H 0.10 0.10 0.17 -0.55 8.46 8.28 1ag9A1 SER 40 HA 0.19 0.28 0.86 -0.75 4.49 5.06 1ag9A1 SER 40 HB2 0.06 0.02 0.14 -0.04 3.95 4.13 1ag9A1 SER 40 HB3 0.07 0.11 0.00 -0.04 3.93 4.06 1ag9A1 LYS 41 H 0.06 0.21 0.14 -0.55 8.42 8.27 1ag9A1 LYS 41 HA 0.17 0.13 0.31 -0.75 4.32 4.18 1ag9A1 LYS 41 HB2 -0.09 0.04 0.10 -0.04 1.87 1.88 1ag9A1 LYS 41 HB3 -0.02 -0.06 0.13 -0.04 1.79 1.80 1ag9A1 LYS 41 HG2 -0.03 -0.02 -0.22 -0.04 1.46 1.14 1ag9A1 LYS 41 HG3 -0.05 0.10 -0.03 -0.04 1.46 1.43 1ag9A1 LYS 41 HD2 -0.08 0.03 0.01 -0.04 1.69 1.62 1ag9A1 LYS 41 HD3 -0.05 -0.09 0.00 -0.04 1.68 1.51 1ag9A1 LYS 41 HE2 -0.05 -0.08 0.00 -0.04 2.99 2.82 1ag9A1 LYS 41 HE3 -0.07 0.24 0.04 -0.04 2.99 3.15 1ag9A1 GLU 42 H 0.03 0.04 -0.19 -0.55 8.60 7.94 1ag9A1 GLU 42 HA -0.00 0.15 0.36 -0.75 4.29 4.04 1ag9A1 GLU 42 HB2 0.03 -0.05 0.00 -0.04 2.09 2.03 1ag9A1 GLU 42 HB3 0.01 0.09 -0.02 -0.04 1.99 2.04 1ag9A1 GLU 42 HG2 0.00 0.05 0.00 -0.04 2.34 2.35 1ag9A1 GLU 42 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.37 1ag9A1 ASP 43 H 0.07 0.05 -0.33 -0.55 8.40 7.63 1ag9A1 ASP 43 HA 0.12 0.09 0.34 -0.75 4.63 4.43 1ag9A1 ASP 43 HB2 0.10 0.21 0.12 -0.04 2.71 3.09 1ag9A1 ASP 43 HB3 0.28 0.05 -0.03 -0.04 2.70 2.95 1ag9A1 LEU 44 H -0.05 0.23 -0.36 -0.55 8.37 7.65 1ag9A1 LEU 44 HA -0.20 0.09 0.49 -0.75 4.35 3.98 1ag9A1 LEU 44 HB2 -0.06 0.10 0.07 -0.04 1.64 1.71 1ag9A1 LEU 44 HB3 -0.08 0.06 -0.10 -0.04 1.64 1.47 1ag9A1 LEU 44 HG -1.66 -0.01 -0.11 -0.04 1.64 -0.19 1ag9A1 LEU 44 HD13 -0.47 -0.06 -0.15 -0.04 0.93 0.21 1ag9A1 LEU 44 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.78 1ag9A1 GLU 45 H -0.01 0.37 0.03 -0.55 8.60 8.44 1ag9A1 GLU 45 HA -0.04 0.12 0.39 -0.75 4.29 4.00 1ag9A1 GLU 45 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.08 1ag9A1 GLU 45 HB3 -0.05 -0.01 0.07 -0.04 1.99 1.97 1ag9A1 GLU 45 HG2 -0.13 0.01 0.06 -0.04 2.34 2.24 1ag9A1 GLU 45 HG3 -0.05 0.34 0.09 -0.04 2.34 2.69 1ag9A1 ALA 46 H 0.03 0.24 -0.64 -0.55 8.40 7.48 1ag9A1 ALA 46 HA -0.07 -0.01 0.36 -0.75 4.34 3.87 1ag9A1 ALA 46 HB3 -0.17 0.01 0.03 -0.04 1.41 1.25 1ag9A1 TYR 47 H 0.21 0.50 -0.40 -0.55 8.29 8.05 1ag9A1 TYR 47 HA 0.07 0.20 1.02 -0.75 4.56 5.09 1ag9A1 TYR 47 HB2 0.16 0.02 0.01 -0.04 3.06 3.20 1ag9A1 TYR 47 HB3 0.13 0.00 0.08 -0.04 2.98 3.16 1ag9A1 TYR 47 HD2 0.16 0.12 -0.12 -0.04 7.15 7.27 1ag9A1 TYR 47 HE2 0.07 0.09 -0.16 -0.04 6.85 6.81 1ag9A1 ASP 48 H 0.19 0.21 0.25 -0.55 8.40 8.50 1ag9A1 ASP 48 HA 0.12 0.22 0.88 -0.75 4.63 5.08 1ag9A1 ASP 48 HB2 0.09 -0.01 0.13 -0.04 2.71 2.87 1ag9A1 ASP 48 HB3 0.08 0.04 0.23 -0.04 2.70 3.00 1ag9A1 ILE 49 H 0.21 0.21 0.15 -0.55 8.25 8.27 1ag9A1 ILE 49 HA 0.10 0.29 0.93 -0.75 4.18 4.75 1ag9A1 ILE 49 HB 0.11 0.14 0.23 -0.04 1.89 2.33 1ag9A1 ILE 49 HG12 0.06 0.02 0.05 -0.04 1.49 1.59 1ag9A1 ILE 49 HG13 0.09 -0.06 -0.34 -0.04 1.21 0.85 1ag9A1 ILE 49 HG23 0.05 -0.04 -0.16 -0.04 0.93 0.75 1ag9A1 ILE 49 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 1ag9A1 LEU 50 H 0.13 0.69 0.31 -0.55 8.37 8.95 1ag9A1 LEU 50 HA 0.13 0.26 1.03 -0.75 4.35 5.02 1ag9A1 LEU 50 HB2 0.18 -0.00 0.05 -0.04 1.64 1.82 1ag9A1 LEU 50 HB3 0.21 -0.08 -0.07 -0.04 1.64 1.67 1ag9A1 LEU 50 HG 0.22 0.01 -0.39 -0.04 1.64 1.43 1ag9A1 LEU 50 HD13 0.26 0.01 -0.14 -0.04 0.93 1.03 1ag9A1 LEU 50 HD23 0.19 0.03 0.02 -0.04 0.89 1.09 1ag9A1 LEU 51 H 0.21 0.62 0.28 -0.55 8.37 8.94 1ag9A1 LEU 51 HA 0.29 0.25 0.94 -0.75 4.35 5.08 1ag9A1 LEU 51 HB2 0.33 -0.09 0.10 -0.04 1.64 1.94 1ag9A1 LEU 51 HB3 0.49 -0.05 -0.06 -0.04 1.64 1.98 1ag9A1 LEU 51 HG 0.11 0.04 -0.29 -0.04 1.64 1.47 1ag9A1 LEU 51 HD13 0.09 -0.01 -0.17 -0.04 0.93 0.80 1ag9A1 LEU 51 HD23 0.10 0.04 -0.23 -0.04 0.89 0.76 1ag9A1 LEU 52 H 0.19 0.70 0.34 -0.55 8.37 9.05 1ag9A1 LEU 52 HA 0.27 0.26 1.09 -0.75 4.35 5.22 1ag9A1 LEU 52 HB2 -0.13 -0.05 0.12 -0.04 1.64 1.54 1ag9A1 LEU 52 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.48 1ag9A1 LEU 52 HG 0.10 0.05 -0.19 -0.04 1.64 1.56 1ag9A1 LEU 52 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.67 1ag9A1 LEU 52 HD23 0.35 0.02 -0.18 -0.04 0.89 1.04 1ag9A1 GLY 53 H 0.05 0.71 0.39 -0.55 8.43 9.03 1ag9A1 GLY 53 HA2 -1.33 0.41 0.99 -0.51 4.01 3.57 1ag9A1 GLY 53 HA3 -1.12 -0.11 0.29 -0.51 4.01 2.56 1ag9A1 ILE 54 H -0.36 0.68 0.43 -0.55 8.25 8.46 1ag9A1 ILE 54 HA 0.13 0.11 1.02 -0.75 4.18 4.69 1ag9A1 ILE 54 HB -0.72 0.10 -0.25 -0.04 1.89 0.98 1ag9A1 ILE 54 HG12 -0.08 -0.02 -0.19 -0.04 1.49 1.16 1ag9A1 ILE 54 HG13 0.08 -0.11 0.12 -0.04 1.21 1.27 1ag9A1 ILE 54 HG23 -0.33 0.03 -0.11 -0.04 0.93 0.48 1ag9A1 ILE 54 HD13 -0.29 0.02 -0.05 -0.04 0.88 0.53 1ag9A1 PRO 55 HA -0.14 0.21 0.92 -0.51 4.44 4.93 1ag9A1 PRO 55 HB2 -0.08 0.09 0.08 -0.04 2.28 2.33 1ag9A1 PRO 55 HB3 0.02 -0.12 0.22 -0.04 2.02 2.10 1ag9A1 PRO 55 HG2 0.45 -0.01 0.08 -0.04 2.03 2.51 1ag9A1 PRO 55 HG3 0.36 -0.20 0.17 -0.04 2.03 2.32 1ag9A1 PRO 55 HD2 0.25 0.12 0.33 -0.04 3.68 4.33 1ag9A1 PRO 55 HD3 0.14 0.17 0.24 -0.04 3.65 4.16 1ag9A1 THR 56 H -0.29 0.37 0.36 -0.55 8.28 8.17 1ag9A1 THR 56 HA -0.02 0.34 0.88 -0.75 4.39 4.82 1ag9A1 THR 56 HB -0.25 -0.08 0.27 -0.04 4.32 4.22 1ag9A1 THR 56 HG23 -0.07 0.06 -0.10 -0.04 1.22 1.06 1ag9A1 TRP 57 H 0.14 0.92 0.19 -0.55 7.97 8.67 1ag9A1 TRP 57 HA -0.24 0.12 0.91 -0.75 4.62 4.65 1ag9A1 TRP 57 HB2 -0.04 0.09 -0.12 -0.04 3.23 3.12 1ag9A1 TRP 57 HB3 -0.05 0.03 0.04 -0.04 3.23 3.21 1ag9A1 TRP 57 HD1 -0.04 0.08 -0.32 -0.04 7.22 6.90 1ag9A1 TRP 57 HE1 -0.02 -0.21 0.01 -0.04 10.20 9.94 1ag9A1 TRP 57 HE3 -0.10 -0.02 0.09 -0.04 7.59 7.52 1ag9A1 TRP 57 HZ2 -0.02 -0.25 0.06 -0.04 7.44 7.19 1ag9A1 TRP 57 HZ3 -0.04 0.08 0.03 -0.04 7.13 7.16 1ag9A1 TRP 57 HH2 -0.02 0.07 0.01 -0.04 7.19 7.21 1ag9A1 TYR 58 H 0.20 0.13 0.13 -0.55 8.29 8.19 1ag9A1 TYR 58 HA -0.15 0.04 0.37 -0.75 4.56 4.07 1ag9A1 TYR 58 HB2 0.09 -0.05 -0.01 -0.04 3.06 3.05 1ag9A1 TYR 58 HB3 0.07 0.09 -0.05 -0.04 2.98 3.05 1ag9A1 TYR 58 HD2 0.12 -0.02 0.05 -0.04 7.15 7.27 1ag9A1 TYR 58 HE2 0.13 0.03 0.00 -0.04 6.85 6.97 1ag9A1 TYR 59 H -0.80 -0.01 -0.13 -0.55 8.29 6.80 1ag9A1 TYR 59 HA -0.62 -0.07 0.32 -0.75 4.56 3.43 1ag9A1 TYR 59 HB2 -0.60 0.22 0.05 -0.04 3.06 2.68 1ag9A1 TYR 59 HB3 -1.09 0.03 0.10 -0.04 2.98 1.98 1ag9A1 TYR 59 HD2 -0.73 0.04 -0.18 -0.04 7.15 6.24 1ag9A1 TYR 59 HE2 -0.03 0.04 0.00 -0.04 6.85 6.82 1ag9A1 GLY 60 H -0.17 -0.03 -0.08 -0.55 8.43 7.61 1ag9A1 GLY 60 HA2 0.08 -0.12 0.31 -0.51 4.01 3.77 1ag9A1 GLY 60 HA3 0.14 0.21 0.53 -0.51 4.01 4.38 1ag9A1 GLU 61 H 0.03 0.49 -0.23 -0.55 8.60 8.34 1ag9A1 GLU 61 HA 0.10 0.16 0.66 -0.75 4.29 4.46 1ag9A1 GLU 61 HB2 0.18 -0.03 -0.12 -0.04 2.09 2.08 1ag9A1 GLU 61 HB3 0.13 0.00 -0.02 -0.04 1.99 2.06 1ag9A1 GLU 61 HG2 0.17 0.35 -0.08 -0.04 2.34 2.74 1ag9A1 GLU 61 HG3 0.27 -0.06 -0.03 -0.04 2.34 2.48 1ag9A1 ALA 62 H 0.12 0.20 0.11 -0.55 8.40 8.28 1ag9A1 ALA 62 HA 0.08 0.02 0.47 -0.75 4.34 4.15 1ag9A1 ALA 62 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 1ag9A1 GLN 63 H 0.15 0.27 0.21 -0.55 8.47 8.56 1ag9A1 GLN 63 HA 0.19 -0.01 0.37 -0.75 4.36 4.15 1ag9A1 GLN 63 HB2 0.30 0.20 0.18 -0.04 2.15 2.79 1ag9A1 GLN 63 HB3 0.27 -0.04 0.13 -0.04 2.02 2.35 1ag9A1 GLN 63 HG2 -0.04 0.01 -0.02 -0.04 2.40 2.32 1ag9A1 GLN 63 HG3 0.19 -0.05 -0.22 -0.04 2.39 2.27 1ag9A1 GLN 63 HE21 -0.10 0.12 -0.03 -0.04 6.97 6.92 1ag9A1 GLN 63 HE22 -0.12 0.11 -0.20 -0.04 7.69 7.45 1ag9A1 CYS 64 H -0.12 0.10 0.14 -0.55 8.50 8.07 1ag9A1 CYS 64 HA -0.06 0.18 0.28 -0.75 4.58 4.22 1ag9A1 CYS 64 HB2 -0.10 0.10 0.05 -0.04 2.97 2.98 1ag9A1 CYS 64 HB3 -0.14 0.04 0.12 -0.04 2.97 2.96 1ag9A1 ASP 65 H -0.09 -0.02 -0.23 -0.55 8.40 7.51 1ag9A1 ASP 65 HA -0.11 0.20 0.50 -0.75 4.63 4.47 1ag9A1 ASP 65 HB2 -0.21 -0.15 0.05 -0.04 2.71 2.36 1ag9A1 ASP 65 HB3 -0.27 0.08 -0.05 -0.04 2.70 2.42 1ag9A1 TRP 66 H 0.04 0.06 -0.18 -0.55 7.97 7.34 1ag9A1 TRP 66 HA -0.14 0.12 0.39 -0.75 4.62 4.24 1ag9A1 TRP 66 HB2 -0.17 -0.05 0.10 -0.04 3.23 3.06 1ag9A1 TRP 66 HB3 -0.39 0.06 -0.11 -0.04 3.23 2.75 1ag9A1 TRP 66 HD1 -0.06 -0.16 0.13 -0.04 7.22 7.10 1ag9A1 TRP 66 HE1 -0.08 0.35 0.03 -0.04 10.20 10.46 1ag9A1 TRP 66 HE3 0.17 -0.04 -0.04 -0.04 7.59 7.65 1ag9A1 TRP 66 HZ2 -0.01 0.15 -0.06 -0.04 7.44 7.47 1ag9A1 TRP 66 HZ3 0.25 0.06 -0.12 -0.04 7.13 7.29 1ag9A1 TRP 66 HH2 -0.09 0.09 -0.09 -0.04 7.19 7.05 1ag9A1 ASP 67 H -0.14 0.46 -0.29 -0.55 8.40 7.89 1ag9A1 ASP 67 HA -0.83 0.04 0.31 -0.75 4.63 3.39 1ag9A1 ASP 67 HB2 -0.13 0.01 -0.11 -0.04 2.71 2.44 1ag9A1 ASP 67 HB3 -0.09 0.09 0.01 -0.04 2.70 2.67 1ag9A1 ASP 68 H -0.07 0.35 -0.27 -0.55 8.40 7.86 1ag9A1 ASP 68 HA -0.01 0.03 0.39 -0.75 4.63 4.29 1ag9A1 ASP 68 HB2 -0.03 0.07 0.16 -0.04 2.71 2.87 1ag9A1 ASP 68 HB3 -0.00 0.00 -0.00 -0.04 2.70 2.66 1ag9A1 PHE 69 H 0.11 0.25 -0.42 -0.55 8.34 7.73 1ag9A1 PHE 69 HA 0.02 0.06 0.53 -0.75 4.62 4.47 1ag9A1 PHE 69 HB2 -0.17 0.07 0.04 -0.04 3.15 3.05 1ag9A1 PHE 69 HB3 0.08 0.03 0.04 -0.04 3.06 3.16 1ag9A1 PHE 69 HD2 0.15 0.04 -0.12 -0.04 7.28 7.31 1ag9A1 PHE 69 HE2 0.03 0.08 -0.22 -0.04 7.38 7.23 1ag9A1 PHE 69 HZ -0.08 0.01 -0.43 -0.04 7.32 6.77 1ag9A1 PHE 70 H 0.18 0.36 -0.26 -0.55 8.34 8.07 1ag9A1 PHE 70 HA 0.24 -0.04 0.28 -0.75 4.62 4.34 1ag9A1 PHE 70 HB2 0.10 0.21 0.12 -0.04 3.15 3.54 1ag9A1 PHE 70 HB3 0.07 -0.02 -0.07 -0.04 3.06 3.00 1ag9A1 PHE 70 HD2 0.20 -0.00 -0.05 -0.04 7.28 7.38 1ag9A1 PHE 70 HE2 -0.11 -0.06 -0.10 -0.04 7.38 7.07 1ag9A1 PHE 70 HZ -0.13 -0.10 -0.14 -0.04 7.32 6.92 1ag9A1 PRO 71 HA 0.05 0.06 0.40 -0.51 4.44 4.44 1ag9A1 PRO 71 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 1ag9A1 PRO 71 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1ag9A1 PRO 71 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1ag9A1 PRO 71 HG3 0.07 -0.00 0.03 -0.04 2.03 2.09 1ag9A1 PRO 71 HD2 0.06 0.31 -0.27 -0.04 3.68 3.73 1ag9A1 PRO 71 HD3 0.19 0.16 0.01 -0.04 3.65 3.96 1ag9A1 THR 72 H -0.18 0.28 -0.23 -0.55 8.28 7.60 1ag9A1 THR 72 HA -0.17 0.04 0.38 -0.75 4.39 3.89 1ag9A1 THR 72 HB -1.24 0.16 0.10 -0.04 4.32 3.30 1ag9A1 THR 72 HG23 -0.37 -0.03 -0.06 -0.04 1.22 0.72 1ag9A1 LEU 73 H -0.03 0.45 -0.13 -0.55 8.37 8.12 1ag9A1 LEU 73 HA 0.27 0.00 0.30 -0.75 4.35 4.17 1ag9A1 LEU 73 HB2 0.71 -0.06 -0.05 -0.04 1.64 2.19 1ag9A1 LEU 73 HB3 0.32 0.10 0.06 -0.04 1.64 2.08 1ag9A1 LEU 73 HG 0.33 0.07 -0.11 -0.04 1.64 1.88 1ag9A1 LEU 73 HD13 0.63 -0.01 -0.06 -0.04 0.93 1.45 1ag9A1 LEU 73 HD23 0.11 -0.03 -0.07 -0.04 0.89 0.86 1ag9A1 GLU 74 H 0.07 0.48 -0.36 -0.55 8.60 8.24 1ag9A1 GLU 74 HA 0.09 0.07 0.37 -0.75 4.29 4.07 1ag9A1 GLU 74 HB2 0.02 0.13 0.10 -0.04 2.09 2.29 1ag9A1 GLU 74 HB3 0.02 -0.05 0.11 -0.04 1.99 2.02 1ag9A1 GLU 74 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1ag9A1 GLU 74 HG3 0.04 0.31 -0.01 -0.04 2.34 2.65 1ag9A1 GLU 75 H -0.00 0.43 -0.57 -0.55 8.60 7.91 1ag9A1 GLU 75 HA -0.01 0.17 0.88 -0.75 4.29 4.57 1ag9A1 GLU 75 HB2 -0.03 -0.08 0.18 -0.04 2.09 2.11 1ag9A1 GLU 75 HB3 -0.03 -0.03 0.01 -0.04 1.99 1.90 1ag9A1 GLU 75 HG2 -0.07 0.31 0.18 -0.04 2.34 2.72 1ag9A1 GLU 75 HG3 -0.06 -0.06 0.04 -0.04 2.34 2.21 1ag9A1 ILE 76 H 0.00 0.40 -0.36 -0.55 8.25 7.74 1ag9A1 ILE 76 HA -0.18 0.08 0.88 -0.75 4.18 4.20 1ag9A1 ILE 76 HB -0.40 0.13 0.07 -0.04 1.89 1.66 1ag9A1 ILE 76 HG12 -0.11 -0.03 -0.05 -0.04 1.49 1.26 1ag9A1 ILE 76 HG13 -0.05 0.16 -0.20 -0.04 1.21 1.08 1ag9A1 ILE 76 HG23 -0.73 -0.01 -0.21 -0.04 0.93 -0.06 1ag9A1 ILE 76 HD13 0.09 -0.06 -0.06 -0.04 0.88 0.81 1ag9A1 ASP 77 H -0.21 0.13 0.10 -0.55 8.40 7.88 1ag9A1 ASP 77 HA -0.05 0.13 0.76 -0.75 4.63 4.72 1ag9A1 ASP 77 HB2 -0.06 -0.02 0.09 -0.04 2.71 2.68 1ag9A1 ASP 77 HB3 -0.09 0.02 0.19 -0.04 2.70 2.79 1ag9A1 PHE 78 H 0.17 0.61 0.26 -0.55 8.34 8.83 1ag9A1 PHE 78 HA 0.03 0.19 0.74 -0.75 4.62 4.83 1ag9A1 PHE 78 HB2 0.01 0.15 -0.14 -0.04 3.15 3.13 1ag9A1 PHE 78 HB3 0.02 -0.11 -0.02 -0.04 3.06 2.91 1ag9A1 PHE 78 HD2 0.02 0.07 -0.05 -0.04 7.28 7.28 1ag9A1 PHE 78 HE2 0.03 0.06 -0.08 -0.04 7.38 7.35 1ag9A1 PHE 78 HZ 0.08 -0.09 -0.06 -0.04 7.32 7.21 1ag9A1 ASN 79 H 0.06 -0.01 -0.17 -0.55 8.53 7.87 1ag9A1 ASN 79 HA 0.07 0.18 0.52 -0.75 4.76 4.77 1ag9A1 ASN 79 HB2 0.03 -0.04 0.10 -0.04 2.88 2.92 1ag9A1 ASN 79 HB3 0.03 -0.01 0.03 -0.04 2.79 2.79 1ag9A1 ASN 79 HD21 0.04 0.01 -0.06 -0.04 7.03 6.97 1ag9A1 ASN 79 HD22 0.03 -0.04 0.01 -0.04 7.74 7.70 1ag9A1 GLY 80 H 0.06 0.18 0.23 -0.55 8.43 8.35 1ag9A1 GLY 80 HA2 0.04 -0.06 0.35 -0.51 4.01 3.83 1ag9A1 GLY 80 HA3 0.04 0.08 0.46 -0.51 4.01 4.08 1ag9A1 LYS 81 H 0.10 0.54 -0.25 -0.55 8.42 8.26 1ag9A1 LYS 81 HA 0.10 0.27 1.03 -0.75 4.32 4.96 1ag9A1 LYS 81 HB2 0.24 -0.01 0.01 -0.04 1.87 2.07 1ag9A1 LYS 81 HB3 0.19 -0.03 -0.10 -0.04 1.79 1.81 1ag9A1 LYS 81 HG2 0.09 0.05 -0.00 -0.04 1.46 1.56 1ag9A1 LYS 81 HG3 0.08 0.03 -0.24 -0.04 1.46 1.29 1ag9A1 LYS 81 HD2 0.18 -0.14 -0.06 -0.04 1.69 1.63 1ag9A1 LYS 81 HD3 0.16 0.02 -0.07 -0.04 1.68 1.75 1ag9A1 LYS 81 HE2 -0.10 0.16 0.08 -0.04 2.99 3.09 1ag9A1 LYS 81 HE3 -0.14 -0.19 -0.06 -0.04 2.99 2.56 1ag9A1 LEU 82 H 0.09 0.77 0.42 -0.55 8.37 9.11 1ag9A1 LEU 82 HA 0.05 0.19 0.97 -0.75 4.35 4.80 1ag9A1 LEU 82 HB2 0.05 0.03 0.29 -0.04 1.64 1.97 1ag9A1 LEU 82 HB3 0.02 -0.06 0.08 -0.04 1.64 1.65 1ag9A1 LEU 82 HG 0.05 0.00 -0.15 -0.04 1.64 1.50 1ag9A1 LEU 82 HD13 0.04 -0.00 0.05 -0.04 0.93 0.98 1ag9A1 LEU 82 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1ag9A1 VAL 83 H 0.04 0.61 0.31 -0.55 8.24 8.66 1ag9A1 VAL 83 HA 0.09 0.36 1.09 -0.75 4.13 4.91 1ag9A1 VAL 83 HB -0.01 -0.06 -0.12 -0.04 2.12 1.89 1ag9A1 VAL 83 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 1ag9A1 VAL 83 HG23 0.06 0.01 -0.36 -0.04 0.95 0.61 1ag9A1 ALA 84 H 0.14 0.60 0.45 -0.55 8.40 9.05 1ag9A1 ALA 84 HA 0.20 0.34 0.91 -0.75 4.34 5.03 1ag9A1 ALA 84 HB3 0.18 -0.02 0.02 -0.04 1.41 1.55 1ag9A1 LEU 85 H 0.34 0.33 0.25 -0.55 8.37 8.74 1ag9A1 LEU 85 HA 0.08 0.29 1.08 -0.75 4.35 5.04 1ag9A1 LEU 85 HB2 0.04 -0.03 -0.04 -0.04 1.64 1.57 1ag9A1 LEU 85 HB3 -0.10 -0.03 0.04 -0.04 1.64 1.51 1ag9A1 LEU 85 HG 0.05 0.04 -0.23 -0.04 1.64 1.45 1ag9A1 LEU 85 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 1ag9A1 LEU 85 HD23 -0.10 0.02 -0.17 -0.04 0.89 0.60 1ag9A1 PHE 86 H -0.30 0.70 0.43 -0.55 8.34 8.62 1ag9A1 PHE 86 HA -0.49 0.25 0.67 -0.75 4.62 4.31 1ag9A1 PHE 86 HB2 -0.63 -0.04 0.08 -0.04 3.15 2.52 1ag9A1 PHE 86 HB3 -0.99 0.08 -0.11 -0.04 3.06 2.00 1ag9A1 PHE 86 HD2 -0.04 -0.01 -0.32 -0.04 7.28 6.87 1ag9A1 PHE 86 HE2 0.07 0.05 -0.30 -0.04 7.38 7.17 1ag9A1 PHE 86 HZ 0.13 -0.00 -0.19 -0.04 7.32 7.22 1ag9A1 GLY 87 H -0.23 0.64 0.33 -0.55 8.43 8.63 1ag9A1 GLY 87 HA2 -0.18 -0.10 0.27 -0.51 4.01 3.49 1ag9A1 GLY 87 HA3 -0.25 0.31 0.47 -0.51 4.01 4.03 1ag9A1 CYS 88 H -0.14 0.06 0.19 -0.55 8.50 8.06 1ag9A1 CYS 88 HA -0.17 0.46 1.18 -0.75 4.58 5.30 1ag9A1 CYS 88 HB2 -0.10 -0.13 0.10 -0.04 2.97 2.80 1ag9A1 CYS 88 HB3 -0.09 -0.03 0.15 -0.04 2.97 2.95 1ag9A1 GLY 89 H -0.10 0.60 0.53 -0.55 8.43 8.92 1ag9A1 GLY 89 HA2 -0.27 0.12 0.63 -0.51 4.01 3.98 1ag9A1 GLY 89 HA3 -0.29 0.01 0.39 -0.51 4.01 3.61 1ag9A1 ASP 90 H 0.09 0.29 0.12 -0.55 8.40 8.36 1ag9A1 ASP 90 HA 0.10 0.04 0.87 -0.75 4.63 4.89 1ag9A1 ASP 90 HB2 0.01 0.05 0.04 -0.04 2.71 2.77 1ag9A1 ASP 90 HB3 0.25 0.06 0.20 -0.04 2.70 3.17 1ag9A1 GLN 91 H -0.05 0.19 0.04 -0.55 8.47 8.11 1ag9A1 GLN 91 HA -0.14 0.09 0.28 -0.75 4.36 3.83 1ag9A1 GLN 91 HB2 -0.55 0.23 0.02 -0.04 2.15 1.81 1ag9A1 GLN 91 HB3 -1.53 -0.04 -0.02 -0.04 2.02 0.39 1ag9A1 GLN 91 HG2 -0.25 -0.22 0.04 -0.04 2.40 1.93 1ag9A1 GLN 91 HG3 -0.46 0.19 -0.13 -0.04 2.39 1.95 1ag9A1 GLN 91 HE21 -0.11 0.14 -0.02 -0.04 6.97 6.95 1ag9A1 GLN 91 HE22 -0.15 -0.16 -0.02 -0.04 7.69 7.31 1ag9A1 GLU 92 H -0.00 -0.09 -0.30 -0.55 8.60 7.66 1ag9A1 GLU 92 HA 0.03 0.31 0.86 -0.75 4.29 4.73 1ag9A1 GLU 92 HB2 0.06 0.06 0.07 -0.04 2.09 2.23 1ag9A1 GLU 92 HB3 0.01 -0.14 0.13 -0.04 1.99 1.96 1ag9A1 GLU 92 HG2 -0.01 0.01 -0.20 -0.04 2.34 2.11 1ag9A1 GLU 92 HG3 0.03 0.07 0.03 -0.04 2.34 2.43 1ag9A1 ASP 93 H -0.03 0.01 0.03 -0.55 8.40 7.86 1ag9A1 ASP 93 HA -0.21 0.19 0.43 -0.75 4.63 4.29 1ag9A1 ASP 93 HB2 -0.13 -0.10 0.10 -0.04 2.71 2.54 1ag9A1 ASP 93 HB3 -0.69 0.05 0.09 -0.04 2.70 2.11 1ag9A1 TYR 94 H 0.04 0.20 -0.44 -0.55 8.29 7.53 1ag9A1 TYR 94 HA 0.18 0.21 0.72 -0.75 4.56 4.92 1ag9A1 TYR 94 HB2 0.04 0.05 0.12 -0.04 3.06 3.23 1ag9A1 TYR 94 HB3 0.10 -0.08 0.11 -0.04 2.98 3.07 1ag9A1 TYR 94 HD2 -0.18 -0.03 0.02 -0.04 7.15 6.91 1ag9A1 TYR 94 HE2 -0.60 0.02 0.00 -0.04 6.85 6.24 1ag9A1 ALA 95 H 0.07 0.41 -0.20 -0.55 8.40 8.13 1ag9A1 ALA 95 HA 0.17 0.06 0.46 -0.75 4.34 4.28 1ag9A1 ALA 95 HB3 0.07 0.07 0.20 -0.04 1.41 1.70 1ag9A1 GLU 96 H 0.12 0.11 -0.31 -0.55 8.60 7.98 1ag9A1 GLU 96 HA -0.02 0.12 0.79 -0.75 4.29 4.43 1ag9A1 GLU 96 HB2 -0.43 -0.00 -0.04 -0.04 2.09 1.58 1ag9A1 GLU 96 HB3 -0.37 0.07 0.07 -0.04 1.99 1.73 1ag9A1 GLU 96 HG2 -0.05 0.07 -0.07 -0.04 2.34 2.24 1ag9A1 GLU 96 HG3 -0.00 -0.12 -0.08 -0.04 2.34 2.10 1ag9A1 TYR 97 H 0.28 0.39 -0.27 -0.55 8.29 8.14 1ag9A1 TYR 97 HA 0.09 0.22 0.67 -0.75 4.56 4.78 1ag9A1 TYR 97 HB2 0.13 -0.06 0.04 -0.04 3.06 3.12 1ag9A1 TYR 97 HB3 0.06 -0.10 0.09 -0.04 2.98 2.98 1ag9A1 TYR 97 HD2 0.17 -0.04 -0.16 -0.04 7.15 7.08 1ag9A1 TYR 97 HE2 0.15 0.05 -0.07 -0.04 6.85 6.94 1ag9A1 PHE 98 H 0.27 0.41 -0.02 -0.55 8.34 8.44 1ag9A1 PHE 98 HA -0.03 -0.12 0.29 -0.75 4.62 4.01 1ag9A1 PHE 98 HB2 0.03 0.04 0.08 -0.04 3.15 3.26 1ag9A1 PHE 98 HB3 -0.32 0.11 0.06 -0.04 3.06 2.87 1ag9A1 PHE 98 HD2 -0.44 0.00 -0.31 -0.04 7.28 6.49 1ag9A1 PHE 98 HE2 -0.31 0.01 -0.33 -0.04 7.38 6.71 1ag9A1 PHE 98 HZ -0.00 0.03 -0.28 -0.04 7.32 7.02 1ag9A1 CYS 99 H -0.40 0.06 0.24 -0.55 8.50 7.85 1ag9A1 CYS 99 HA -0.42 -0.01 0.32 -0.75 4.58 3.72 1ag9A1 CYS 99 HB2 -1.08 0.20 -0.26 -0.04 2.97 1.79 1ag9A1 CYS 99 HB3 -0.63 0.02 0.11 -0.04 2.97 2.43 1ag9A1 ASP 100 H -0.09 0.40 -0.22 -0.55 8.40 7.94 1ag9A1 ASP 100 HA -0.04 -0.15 0.30 -0.75 4.63 3.99 1ag9A1 ASP 100 HB2 0.04 -0.04 0.07 -0.04 2.71 2.74 1ag9A1 ASP 100 HB3 0.05 0.17 -0.04 -0.04 2.70 2.83 1ag9A1 ALA 101 H -0.10 0.04 -0.33 -0.55 8.40 7.46 1ag9A1 ALA 101 HA -0.01 0.10 0.21 -0.75 4.34 3.88 1ag9A1 ALA 101 HB3 -0.05 0.03 -0.18 -0.04 1.41 1.17 1ag9A1 LEU 102 H -0.17 0.29 -0.56 -0.55 8.37 7.38 1ag9A1 LEU 102 HA -0.18 0.08 0.32 -0.75 4.35 3.82 1ag9A1 LEU 102 HB2 -0.15 0.06 0.06 -0.04 1.64 1.57 1ag9A1 LEU 102 HB3 -0.12 0.03 -0.10 -0.04 1.64 1.41 1ag9A1 LEU 102 HG -0.30 -0.08 -0.06 -0.04 1.64 1.15 1ag9A1 LEU 102 HD13 -0.33 0.00 -0.24 -0.04 0.93 0.31 1ag9A1 LEU 102 HD23 -0.24 -0.02 -0.31 -0.04 0.89 0.28 1ag9A1 GLY 103 H -0.08 0.23 -0.28 -0.55 8.43 7.75 1ag9A1 GLY 103 HA2 -0.06 0.09 0.41 -0.51 4.01 3.94 1ag9A1 GLY 103 HA3 -0.04 0.38 0.20 -0.51 4.01 4.03 1ag9A1 THR 104 H -0.06 0.22 -0.24 -0.55 8.28 7.65 1ag9A1 THR 104 HA -0.09 0.10 0.30 -0.75 4.39 3.95 1ag9A1 THR 104 HB 0.02 -0.01 0.06 -0.04 4.32 4.34 1ag9A1 THR 104 HG23 -0.00 -0.00 -0.10 -0.04 1.22 1.07 1ag9A1 ILE 105 H -0.16 0.45 -0.24 -0.55 8.25 7.75 1ag9A1 ILE 105 HA -0.45 0.08 0.44 -0.75 4.18 3.49 1ag9A1 ILE 105 HB -0.28 -0.05 0.03 -0.04 1.89 1.55 1ag9A1 ILE 105 HG12 -0.38 0.04 -0.08 -0.04 1.49 1.02 1ag9A1 ILE 105 HG13 -0.39 0.00 0.01 -0.04 1.21 0.79 1ag9A1 ILE 105 HG23 -0.27 0.04 -0.03 -0.04 0.93 0.63 1ag9A1 ILE 105 HD13 -1.09 -0.02 -0.10 -0.04 0.88 -0.36 1ag9A1 ARG 106 H -0.16 0.38 -0.27 -0.55 8.46 7.86 1ag9A1 ARG 106 HA -0.15 -0.00 0.34 -0.75 4.34 3.77 1ag9A1 ARG 106 HB2 -0.08 -0.01 0.05 -0.04 1.90 1.82 1ag9A1 ARG 106 HB3 -0.09 0.11 0.17 -0.04 1.80 1.95 1ag9A1 ARG 106 HG2 -0.05 -0.06 -0.02 -0.04 1.67 1.50 1ag9A1 ARG 106 HG3 -0.03 -0.02 -0.05 -0.04 1.67 1.53 1ag9A1 ARG 106 HD2 -0.06 0.02 -0.65 -0.04 3.22 2.49 1ag9A1 ARG 106 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.02 1ag9A1 ASP 107 H -0.13 0.47 -0.31 -0.55 8.40 7.88 1ag9A1 ASP 107 HA -0.08 0.03 0.38 -0.75 4.63 4.20 1ag9A1 ASP 107 HB2 -0.12 0.12 0.07 -0.04 2.71 2.74 1ag9A1 ASP 107 HB3 -0.08 -0.05 0.01 -0.04 2.70 2.54 1ag9A1 ILE 108 H -0.22 0.19 -0.61 -0.55 8.25 7.06 1ag9A1 ILE 108 HA -0.13 0.10 0.66 -0.75 4.18 4.06 1ag9A1 ILE 108 HB -0.31 0.09 0.18 -0.04 1.89 1.80 1ag9A1 ILE 108 HG12 -0.27 -0.01 -0.03 -0.04 1.49 1.14 1ag9A1 ILE 108 HG13 -0.40 0.17 0.02 -0.04 1.21 0.95 1ag9A1 ILE 108 HG23 -0.08 -0.01 -0.22 -0.04 0.93 0.59 1ag9A1 ILE 108 HD13 -0.98 -0.04 -0.05 -0.04 0.88 -0.24 1ag9A1 ILE 109 H -0.27 0.49 0.09 -0.55 8.25 8.00 1ag9A1 ILE 109 HA -0.35 0.15 0.28 -0.75 4.18 3.50 1ag9A1 ILE 109 HB -1.05 -0.00 -0.07 -0.04 1.89 0.73 1ag9A1 ILE 109 HG12 -0.28 0.12 0.05 -0.04 1.49 1.34 1ag9A1 ILE 109 HG13 -0.24 0.05 -0.12 -0.04 1.21 0.86 1ag9A1 ILE 109 HG23 -0.69 0.03 -0.04 -0.04 0.93 0.19 1ag9A1 ILE 109 HD13 -0.25 -0.02 -0.18 -0.04 0.88 0.39 1ag9A1 GLU 110 H -0.14 0.54 -0.01 -0.55 8.60 8.45 1ag9A1 GLU 110 HA -0.05 0.08 0.41 -0.75 4.29 3.97 1ag9A1 GLU 110 HB2 -0.06 -0.04 0.12 -0.04 2.09 2.07 1ag9A1 GLU 110 HB3 -0.04 0.07 0.05 -0.04 1.99 2.02 1ag9A1 GLU 110 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.16 1ag9A1 GLU 110 HG3 -0.01 0.11 0.08 -0.04 2.34 2.48 1ag9A1 PRO 111 HA 0.00 0.02 0.49 -0.51 4.44 4.44 1ag9A1 PRO 111 HB2 -0.01 0.11 -0.00 -0.04 2.28 2.35 1ag9A1 PRO 111 HB3 -0.01 -0.07 0.10 -0.04 2.02 2.01 1ag9A1 PRO 111 HG2 -0.04 0.27 0.11 -0.04 2.03 2.34 1ag9A1 PRO 111 HG3 -0.02 -0.09 0.04 -0.04 2.03 1.91 1ag9A1 PRO 111 HD2 -0.07 0.29 -0.61 -0.04 3.68 3.26 1ag9A1 PRO 111 HD3 -0.06 0.07 -0.02 -0.04 3.65 3.60 1ag9A1 ARG 112 H 0.02 0.28 -0.60 -0.55 8.46 7.61 1ag9A1 ARG 112 HA 0.08 0.08 0.65 -0.75 4.34 4.40 1ag9A1 ARG 112 HB2 0.18 0.14 0.17 -0.04 1.90 2.34 1ag9A1 ARG 112 HB3 0.45 -0.12 0.30 -0.04 1.80 2.39 1ag9A1 ARG 112 HG2 0.12 -0.00 0.11 -0.04 1.67 1.86 1ag9A1 ARG 112 HG3 0.08 -0.08 0.01 -0.04 1.67 1.64 1ag9A1 ARG 112 HD2 0.24 0.01 0.04 -0.04 3.22 3.46 1ag9A1 ARG 112 HD3 0.08 0.20 0.12 -0.04 3.22 3.58 1ag9A1 GLY 113 H 0.05 0.38 -0.75 -0.55 8.43 7.56 1ag9A1 GLY 113 HA2 0.05 0.00 0.24 -0.51 4.01 3.79 1ag9A1 GLY 113 HA3 0.09 -0.06 0.27 -0.51 4.01 3.80 1ag9A1 ALA 114 H 0.04 0.36 -0.21 -0.55 8.40 8.04 1ag9A1 ALA 114 HA 0.10 0.32 0.43 -0.75 4.34 4.44 1ag9A1 ALA 114 HB3 -0.12 -0.05 -0.20 -0.04 1.41 1.00 1ag9A1 THR 115 H 0.05 0.58 0.33 -0.55 8.28 8.69 1ag9A1 THR 115 HA 0.01 0.09 0.85 -0.75 4.39 4.59 1ag9A1 THR 115 HB 0.03 0.03 0.28 -0.04 4.32 4.62 1ag9A1 THR 115 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1ag9A1 ILE 116 H 0.01 0.16 0.08 -0.55 8.25 7.95 1ag9A1 ILE 116 HA 0.02 0.33 0.91 -0.75 4.18 4.68 1ag9A1 ILE 116 HB 0.09 -0.05 0.10 -0.04 1.89 1.98 1ag9A1 ILE 116 HG12 -0.00 0.01 -0.17 -0.04 1.49 1.28 1ag9A1 ILE 116 HG13 -0.00 0.03 -0.23 -0.04 1.21 0.97 1ag9A1 ILE 116 HG23 0.14 -0.02 -0.08 -0.04 0.93 0.93 1ag9A1 ILE 116 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 1ag9A1 VAL 117 H 0.02 0.64 0.46 -0.55 8.24 8.81 1ag9A1 VAL 117 HA -0.14 0.12 0.83 -0.75 4.13 4.19 1ag9A1 VAL 117 HB -0.12 -0.13 0.12 -0.04 2.12 1.94 1ag9A1 VAL 117 HG13 -0.07 0.05 -0.18 -0.04 0.97 0.72 1ag9A1 VAL 117 HG23 -0.09 0.03 -0.14 -0.04 0.95 0.71 1ag9A1 GLY 118 H -0.06 0.11 0.15 -0.55 8.43 8.08 1ag9A1 GLY 118 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1ag9A1 GLY 118 HA3 0.22 0.08 0.63 -0.51 4.01 4.43 1ag9A1 HIS 119 H 0.12 -0.01 -0.06 -0.55 8.41 7.91 1ag9A1 HIS 119 HA 0.28 0.16 0.16 -0.75 4.63 4.48 1ag9A1 HIS 119 HB2 0.01 -0.08 0.01 -0.04 3.26 3.16 1ag9A1 HIS 119 HB3 0.07 -0.01 -0.06 -0.04 3.20 3.15 1ag9A1 HIS 119 HD2 -0.08 -0.06 -0.08 -0.04 6.97 6.71 1ag9A1 HIS 119 HE1 0.03 0.02 -0.06 -0.04 7.75 7.70 1ag9A1 TRP 120 H 0.53 0.46 0.10 -0.55 7.97 8.51 1ag9A1 TRP 120 HA 0.36 0.19 0.83 -0.75 4.62 5.25 1ag9A1 TRP 120 HB2 0.30 0.08 -0.34 -0.04 3.23 3.23 1ag9A1 TRP 120 HB3 0.28 -0.04 0.02 -0.04 3.23 3.45 1ag9A1 TRP 120 HD1 0.27 -0.09 0.00 -0.04 7.22 7.36 1ag9A1 TRP 120 HE1 0.37 -0.04 0.02 -0.04 10.20 10.51 1ag9A1 TRP 120 HE3 0.47 0.16 0.01 -0.04 7.59 8.19 1ag9A1 TRP 120 HZ2 0.16 -0.07 0.04 -0.04 7.44 7.53 1ag9A1 TRP 120 HZ3 0.26 0.01 -0.09 -0.04 7.13 7.27 1ag9A1 TRP 120 HH2 0.18 -0.05 -0.03 -0.04 7.19 7.26 1ag9A1 PRO 121 HA -0.39 0.26 0.67 -0.51 4.44 4.48 1ag9A1 PRO 121 HB2 -0.32 0.01 0.07 -0.04 2.28 2.00 1ag9A1 PRO 121 HB3 -0.29 0.03 0.17 -0.04 2.02 1.88 1ag9A1 PRO 121 HG2 -0.34 0.04 0.09 -0.04 2.03 1.77 1ag9A1 PRO 121 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 1ag9A1 PRO 121 HD2 -1.59 0.09 0.20 -0.04 3.68 2.34 1ag9A1 PRO 121 HD3 -0.24 0.21 0.22 -0.04 3.65 3.80 1ag9A1 THR 122 H -0.27 0.44 0.11 -0.55 8.28 8.02 1ag9A1 THR 122 HA -0.07 0.11 0.49 -0.75 4.39 4.17 1ag9A1 THR 122 HB 0.02 -0.02 0.02 -0.04 4.32 4.29 1ag9A1 THR 122 HG23 -0.92 -0.00 -0.28 -0.04 1.22 -0.02 1ag9A1 ALA 123 H -0.06 0.03 -0.21 -0.55 8.40 7.62 1ag9A1 ALA 123 HA 0.03 0.02 0.42 -0.75 4.34 4.06 1ag9A1 ALA 123 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 1ag9A1 GLY 124 H 0.06 0.15 0.19 -0.55 8.43 8.28 1ag9A1 GLY 124 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1ag9A1 GLY 124 HA3 -0.04 0.15 0.60 -0.51 4.01 4.21 1ag9A1 TYR 125 H 0.36 0.55 -0.18 -0.55 8.29 8.47 1ag9A1 TYR 125 HA 0.01 0.06 0.79 -0.75 4.56 4.66 1ag9A1 TYR 125 HB2 0.47 0.18 0.04 -0.04 3.06 3.71 1ag9A1 TYR 125 HB3 0.31 -0.15 -0.07 -0.04 2.98 3.03 1ag9A1 TYR 125 HD2 0.21 0.02 -0.27 -0.04 7.15 7.06 1ag9A1 TYR 125 HE2 0.30 0.04 -0.12 -0.04 6.85 7.03 1ag9A1 HIS 126 H -0.39 0.11 -0.00 -0.55 8.41 7.58 1ag9A1 HIS 126 HA -0.07 0.22 0.85 -0.75 4.63 4.88 1ag9A1 HIS 126 HB2 -0.04 0.03 0.04 -0.04 3.26 3.25 1ag9A1 HIS 126 HB3 -0.02 0.06 -0.07 -0.04 3.20 3.12 1ag9A1 HIS 126 HD2 -0.03 0.02 0.04 -0.04 6.97 6.95 1ag9A1 HIS 126 HE1 -0.03 0.05 0.00 -0.04 7.75 7.73 1ag9A1 PHE 127 H -0.47 0.35 0.09 -0.55 8.34 7.76 1ag9A1 PHE 127 HA -0.06 0.21 0.82 -0.75 4.62 4.84 1ag9A1 PHE 127 HB2 0.03 0.06 0.25 -0.04 3.15 3.45 1ag9A1 PHE 127 HB3 -0.35 -0.10 -0.06 -0.04 3.06 2.51 1ag9A1 PHE 127 HD2 0.06 -0.09 -0.36 -0.04 7.28 6.85 1ag9A1 PHE 127 HE2 0.06 0.03 -0.22 -0.04 7.38 7.21 1ag9A1 PHE 127 HZ -0.22 0.04 -0.16 -0.04 7.32 6.94 1ag9A1 GLU 128 H 0.19 0.42 0.32 -0.55 8.60 8.99 1ag9A1 GLU 128 HA -0.10 0.20 0.89 -0.75 4.29 4.53 1ag9A1 GLU 128 HB2 0.03 -0.07 -0.15 -0.04 2.09 1.86 1ag9A1 GLU 128 HB3 -0.01 0.02 0.00 -0.04 1.99 1.97 1ag9A1 GLU 128 HG2 -0.02 0.05 -0.04 -0.04 2.34 2.28 1ag9A1 GLU 128 HG3 -0.00 -0.04 -0.24 -0.04 2.34 2.01 1ag9A1 ALA 129 H 0.34 0.57 0.39 -0.55 8.40 9.15 1ag9A1 ALA 129 HA 0.22 0.13 0.54 -0.75 4.34 4.47 1ag9A1 ALA 129 HB3 0.02 0.04 -0.03 -0.04 1.41 1.40 1ag9A1 SER 130 H 0.18 0.36 0.07 -0.55 8.46 8.52 1ag9A1 SER 130 HA 0.07 0.03 0.40 -0.75 4.49 4.24 1ag9A1 SER 130 HB2 -0.12 0.08 -0.15 -0.04 3.95 3.71 1ag9A1 SER 130 HB3 0.08 0.03 -0.12 -0.04 3.93 3.88 1ag9A1 LYS 131 H 0.03 0.11 0.01 -0.55 8.42 8.02 1ag9A1 LYS 131 HA 0.02 0.22 0.71 -0.75 4.32 4.52 1ag9A1 LYS 131 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 1ag9A1 LYS 131 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1ag9A1 LYS 131 HG2 0.05 -0.09 -0.05 -0.04 1.46 1.33 1ag9A1 LYS 131 HG3 0.06 0.04 0.01 -0.04 1.46 1.53 1ag9A1 LYS 131 HD2 0.03 0.05 0.00 -0.04 1.69 1.72 1ag9A1 LYS 131 HD3 0.02 0.04 -0.01 -0.04 1.68 1.70 1ag9A1 LYS 131 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 1ag9A1 LYS 131 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1ag9A1 GLY 132 H 0.00 0.02 -0.36 -0.55 8.43 7.55 1ag9A1 GLY 132 HA2 -0.03 0.12 0.49 -0.51 4.01 4.08 1ag9A1 GLY 132 HA3 -0.03 0.09 0.29 -0.51 4.01 3.85 1ag9A1 LEU 133 H 0.02 0.18 -0.64 -0.55 8.37 7.38 1ag9A1 LEU 133 HA -0.01 0.08 0.74 -0.75 4.35 4.41 1ag9A1 LEU 133 HB2 -0.00 0.02 -0.06 -0.04 1.64 1.56 1ag9A1 LEU 133 HB3 -0.03 0.16 0.00 -0.04 1.64 1.73 1ag9A1 LEU 133 HG 0.05 0.01 -0.11 -0.04 1.64 1.55 1ag9A1 LEU 133 HD13 0.04 0.02 -0.08 -0.04 0.93 0.87 1ag9A1 LEU 133 HD23 -0.13 -0.02 -0.23 -0.04 0.89 0.46 1ag9A1 ALA 134 H -0.07 0.75 0.22 -0.55 8.40 8.76 1ag9A1 ALA 134 HA -0.13 0.16 0.66 -0.75 4.34 4.27 1ag9A1 ALA 134 HB3 -0.53 -0.01 -0.15 -0.04 1.41 0.68 1ag9A1 ASP 135 H -0.02 0.34 0.21 -0.55 8.40 8.38 1ag9A1 ASP 135 HA 0.00 0.16 0.33 -0.75 4.63 4.37 1ag9A1 ASP 135 HB2 0.04 -0.13 0.14 -0.04 2.71 2.72 1ag9A1 ASP 135 HB3 0.03 0.26 0.06 -0.04 2.70 3.01 1ag9A1 ASP 136 H 0.01 0.19 0.10 -0.55 8.40 8.16 1ag9A1 ASP 136 HA -0.02 0.08 0.26 -0.75 4.63 4.20 1ag9A1 ASP 136 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 1ag9A1 ASP 136 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.66 1ag9A1 ASP 137 H -0.01 0.05 -0.32 -0.55 8.40 7.56 1ag9A1 ASP 137 HA -0.16 0.27 0.94 -0.75 4.63 4.93 1ag9A1 ASP 137 HB2 -0.24 -0.10 0.22 -0.04 2.71 2.56 1ag9A1 ASP 137 HB3 -0.12 0.08 -0.07 -0.04 2.70 2.55 1ag9A1 HIS 138 H -0.06 0.46 -0.10 -0.55 8.41 8.17 1ag9A1 HIS 138 HA -0.09 0.19 0.82 -0.75 4.63 4.80 1ag9A1 HIS 138 HB2 -0.03 -0.14 -0.09 -0.04 3.26 2.97 1ag9A1 HIS 138 HB3 0.04 0.20 -0.12 -0.04 3.20 3.27 1ag9A1 HIS 138 HD2 0.07 -0.04 -0.54 -0.04 6.97 6.42 1ag9A1 HIS 138 HE1 0.01 -0.00 -0.10 -0.04 7.75 7.61 1ag9A1 PHE 139 H 0.11 0.77 0.26 -0.55 8.34 8.92 1ag9A1 PHE 139 HA -0.04 0.09 0.66 -0.75 4.62 4.57 1ag9A1 PHE 139 HB2 0.11 0.12 0.15 -0.04 3.15 3.49 1ag9A1 PHE 139 HB3 -0.07 -0.07 0.12 -0.04 3.06 3.00 1ag9A1 PHE 139 HD2 -0.11 0.09 -0.15 -0.04 7.28 7.06 1ag9A1 PHE 139 HE2 -1.01 0.03 -0.13 -0.04 7.38 6.23 1ag9A1 PHE 139 HZ -0.41 -0.07 -0.15 -0.04 7.32 6.65 1ag9A1 VAL 140 H 0.09 0.72 0.19 -0.55 8.24 8.68 1ag9A1 VAL 140 HA -0.28 0.06 0.43 -0.75 4.13 3.59 1ag9A1 VAL 140 HB -0.07 0.07 -0.29 -0.04 2.12 1.78 1ag9A1 VAL 140 HG13 -0.02 0.03 -0.26 -0.04 0.97 0.68 1ag9A1 VAL 140 HG23 0.02 0.00 -0.05 -0.04 0.95 0.88 1ag9A1 GLY 141 H 0.13 0.08 -0.19 -0.55 8.43 7.90 1ag9A1 GLY 141 HA2 0.33 0.36 0.61 -0.51 4.01 4.79 1ag9A1 GLY 141 HA3 0.06 -0.02 0.16 -0.51 4.01 3.70 1ag9A1 LEU 142 H -0.53 0.48 0.32 -0.55 8.37 8.10 1ag9A1 LEU 142 HA -0.67 0.08 0.51 -0.75 4.35 3.52 1ag9A1 LEU 142 HB2 -2.99 0.11 0.10 -0.04 1.64 -1.19 1ag9A1 LEU 142 HB3 -1.48 -0.09 0.21 -0.04 1.64 0.24 1ag9A1 LEU 142 HG -0.67 -0.09 -0.48 -0.04 1.64 0.36 1ag9A1 LEU 142 HD13 -1.33 -0.00 -0.08 -0.04 0.93 -0.53 1ag9A1 LEU 142 HD23 -0.82 -0.02 -0.13 -0.04 0.89 -0.11 1ag9A1 ALA 143 H -0.31 0.25 0.18 -0.55 8.40 7.98 1ag9A1 ALA 143 HA -0.49 0.17 0.82 -0.75 4.34 4.10 1ag9A1 ALA 143 HB3 -1.07 0.00 -0.01 -0.04 1.41 0.29 1ag9A1 ILE 144 H -0.22 0.64 0.42 -0.55 8.25 8.54 1ag9A1 ILE 144 HA 0.02 0.22 0.86 -0.75 4.18 4.53 1ag9A1 ILE 144 HB -0.09 -0.06 -0.01 -0.04 1.89 1.68 1ag9A1 ILE 144 HG12 -0.24 0.05 -0.35 -0.04 1.49 0.91 1ag9A1 ILE 144 HG13 -0.15 -0.01 -0.12 -0.04 1.21 0.88 1ag9A1 ILE 144 HG23 -0.04 -0.04 -0.17 -0.04 0.93 0.65 1ag9A1 ILE 144 HD13 -0.15 0.06 -0.10 -0.04 0.88 0.66 1ag9A1 ASP 145 H 0.07 0.33 0.03 -0.55 8.40 8.28 1ag9A1 ASP 145 HA 0.07 0.26 1.08 -0.75 4.63 5.29 1ag9A1 ASP 145 HB2 0.28 0.11 -0.06 -0.04 2.71 3.00 1ag9A1 ASP 145 HB3 0.07 0.07 0.21 -0.04 2.70 3.01 1ag9A1 GLU 146 H -0.00 0.18 0.08 -0.55 8.60 8.31 1ag9A1 GLU 146 HA 0.00 0.15 0.48 -0.75 4.29 4.17 1ag9A1 GLU 146 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.04 1ag9A1 GLU 146 HB3 -0.00 0.12 0.09 -0.04 1.99 2.16 1ag9A1 GLU 146 HG2 -0.02 -0.09 -0.08 -0.04 2.34 2.11 1ag9A1 GLU 146 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1ag9A1 ASP 147 H 0.01 -0.04 -0.09 -0.55 8.40 7.73 1ag9A1 ASP 147 HA 0.01 0.26 0.70 -0.75 4.63 4.85 1ag9A1 ASP 147 HB2 0.02 -0.15 0.16 -0.04 2.71 2.70 1ag9A1 ASP 147 HB3 0.02 0.10 0.07 -0.04 2.70 2.85 1ag9A1 ARG 148 H 0.02 -0.12 -0.00 -0.55 8.46 7.81 1ag9A1 ARG 148 HA 0.03 0.32 0.95 -0.75 4.34 4.89 1ag9A1 ARG 148 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 1ag9A1 ARG 148 HB3 0.07 0.14 0.09 -0.04 1.80 2.06 1ag9A1 ARG 148 HG2 0.02 -0.19 0.05 -0.04 1.67 1.51 1ag9A1 ARG 148 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 1ag9A1 ARG 148 HD2 0.04 0.09 0.00 -0.04 3.22 3.32 1ag9A1 ARG 148 HD3 0.03 0.24 -0.16 -0.04 3.22 3.29 1ag9A1 GLN 149 H 0.02 0.17 -0.01 -0.55 8.47 8.10 1ag9A1 GLN 149 HA 0.01 0.23 0.77 -0.75 4.36 4.62 1ag9A1 GLN 149 HB2 -0.01 -0.07 0.19 -0.04 2.15 2.22 1ag9A1 GLN 149 HB3 -0.03 -0.03 0.23 -0.04 2.02 2.16 1ag9A1 GLN 149 HG2 0.03 0.14 0.03 -0.04 2.40 2.57 1ag9A1 GLN 149 HG3 -0.01 -0.18 -0.43 -0.04 2.39 1.73 1ag9A1 GLN 149 HE21 -0.06 0.65 0.22 -0.04 6.97 7.73 1ag9A1 GLN 149 HE22 0.12 -0.03 0.05 -0.04 7.69 7.78 1ag9A1 PRO 150 HA 0.00 -0.02 0.43 -0.51 4.44 4.35 1ag9A1 PRO 150 HB2 0.00 0.04 0.05 -0.04 2.28 2.33 1ag9A1 PRO 150 HB3 0.01 0.15 0.21 -0.04 2.02 2.34 1ag9A1 PRO 150 HG2 0.01 0.02 -0.01 -0.04 2.03 2.00 1ag9A1 PRO 150 HG3 0.01 0.15 -0.00 -0.04 2.03 2.14 1ag9A1 PRO 150 HD2 0.01 0.22 -0.38 -0.04 3.68 3.49 1ag9A1 PRO 150 HD3 0.01 0.02 -0.50 -0.04 3.65 3.14 1ag9A1 GLU 151 H 0.01 0.16 -0.36 -0.55 8.60 7.86 1ag9A1 GLU 151 HA 0.01 0.12 0.48 -0.75 4.29 4.14 1ag9A1 GLU 151 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1ag9A1 GLU 151 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1ag9A1 GLU 151 HG2 0.01 0.03 -0.28 -0.04 2.34 2.06 1ag9A1 GLU 151 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1ag9A1 LEU 152 H 0.01 0.43 -0.38 -0.55 8.37 7.89 1ag9A1 LEU 152 HA 0.02 0.20 0.86 -0.75 4.35 4.69 1ag9A1 LEU 152 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 1ag9A1 LEU 152 HB3 0.02 -0.00 0.11 -0.04 1.64 1.73 1ag9A1 LEU 152 HG -0.00 -0.10 -0.10 -0.04 1.64 1.40 1ag9A1 LEU 152 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1ag9A1 LEU 152 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 1ag9A1 THR 153 H 0.01 0.27 -0.10 -0.55 8.28 7.91 1ag9A1 THR 153 HA -0.01 0.02 0.31 -0.75 4.39 3.96 1ag9A1 THR 153 HB -0.01 0.16 0.14 -0.04 4.32 4.57 1ag9A1 THR 153 HG23 -0.04 -0.00 -0.13 -0.04 1.22 1.00 1ag9A1 ALA 154 H 0.00 0.20 -0.16 -0.55 8.40 7.90 1ag9A1 ALA 154 HA -0.01 0.06 0.37 -0.75 4.34 4.00 1ag9A1 ALA 154 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1ag9A1 GLU 155 H 0.04 0.15 -0.20 -0.55 8.60 8.04 1ag9A1 GLU 155 HA 0.06 0.08 0.43 -0.75 4.29 4.10 1ag9A1 GLU 155 HB2 0.10 0.02 0.00 -0.04 2.09 2.18 1ag9A1 GLU 155 HB3 0.06 0.01 0.07 -0.04 1.99 2.09 1ag9A1 GLU 155 HG2 0.05 -0.06 0.08 -0.04 2.34 2.37 1ag9A1 GLU 155 HG3 0.09 0.04 0.05 -0.04 2.34 2.48 1ag9A1 ARG 156 H 0.07 0.55 -0.08 -0.55 8.46 8.45 1ag9A1 ARG 156 HA 0.32 0.05 0.44 -0.75 4.34 4.40 1ag9A1 ARG 156 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 1ag9A1 ARG 156 HB3 -0.08 -0.02 -0.02 -0.04 1.80 1.64 1ag9A1 ARG 156 HG2 0.58 0.03 0.04 -0.04 1.67 2.27 1ag9A1 ARG 156 HG3 0.21 0.03 0.05 -0.04 1.67 1.91 1ag9A1 ARG 156 HD2 0.07 -0.13 -0.19 -0.04 3.22 2.93 1ag9A1 ARG 156 HD3 0.20 0.07 0.01 -0.04 3.22 3.46 1ag9A1 VAL 157 H -0.04 0.60 -0.09 -0.55 8.24 8.17 1ag9A1 VAL 157 HA -0.11 -0.01 0.31 -0.75 4.13 3.57 1ag9A1 VAL 157 HB -0.04 0.14 0.12 -0.04 2.12 2.30 1ag9A1 VAL 157 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.68 1ag9A1 VAL 157 HG23 -0.14 -0.01 0.00 -0.04 0.95 0.77 1ag9A1 GLU 158 H 0.03 0.49 -0.11 -0.55 8.60 8.46 1ag9A1 GLU 158 HA 0.03 0.03 0.34 -0.75 4.29 3.94 1ag9A1 GLU 158 HB2 0.03 0.05 0.13 -0.04 2.09 2.25 1ag9A1 GLU 158 HB3 0.06 0.04 0.13 -0.04 1.99 2.18 1ag9A1 GLU 158 HG2 0.04 -0.02 -0.08 -0.04 2.34 2.24 1ag9A1 GLU 158 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 1ag9A1 LYS 159 H 0.13 0.61 -0.13 -0.55 8.42 8.47 1ag9A1 LYS 159 HA 0.15 0.02 0.43 -0.75 4.32 4.16 1ag9A1 LYS 159 HB2 0.26 0.17 0.18 -0.04 1.87 2.44 1ag9A1 LYS 159 HB3 0.60 0.03 0.07 -0.04 1.79 2.45 1ag9A1 LYS 159 HG2 0.17 -0.02 0.05 -0.04 1.46 1.62 1ag9A1 LYS 159 HG3 0.27 -0.01 0.01 -0.04 1.46 1.69 1ag9A1 LYS 159 HD2 0.21 -0.00 -0.00 -0.04 1.69 1.86 1ag9A1 LYS 159 HD3 0.43 0.01 -0.12 -0.04 1.68 1.95 1ag9A1 LYS 159 HE2 0.13 -0.01 0.03 -0.04 2.99 3.10 1ag9A1 LYS 159 HE3 0.13 -0.04 0.20 -0.04 2.99 3.24 1ag9A1 TRP 160 H 0.09 0.62 -0.08 -0.55 7.97 8.05 1ag9A1 TRP 160 HA -0.02 0.03 0.48 -0.75 4.62 4.36 1ag9A1 TRP 160 HB2 -1.16 0.04 0.11 -0.04 3.23 2.18 1ag9A1 TRP 160 HB3 -0.41 0.04 0.10 -0.04 3.23 2.92 1ag9A1 TRP 160 HD1 -0.13 0.04 -0.05 -0.04 7.22 7.04 1ag9A1 TRP 160 HE1 0.07 0.57 0.12 -0.04 10.20 10.92 1ag9A1 TRP 160 HE3 -0.24 0.05 -0.18 -0.04 7.59 7.18 1ag9A1 TRP 160 HZ2 0.05 0.06 0.08 -0.04 7.44 7.59 1ag9A1 TRP 160 HZ3 -0.28 -0.01 -0.15 -0.04 7.13 6.66 1ag9A1 TRP 160 HH2 0.11 -0.02 -0.26 -0.04 7.19 6.97 1ag9A1 VAL 161 H 0.11 0.66 -0.10 -0.55 8.24 8.36 1ag9A1 VAL 161 HA -0.24 0.00 0.43 -0.75 4.13 3.57 1ag9A1 VAL 161 HB 0.01 0.12 0.12 -0.04 2.12 2.32 1ag9A1 VAL 161 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1ag9A1 VAL 161 HG23 0.09 0.03 -0.00 -0.04 0.95 1.03 1ag9A1 LYS 162 H 0.00 0.51 -0.16 -0.55 8.42 8.22 1ag9A1 LYS 162 HA -0.04 0.03 0.38 -0.75 4.32 3.94 1ag9A1 LYS 162 HB2 0.05 0.14 0.21 -0.04 1.87 2.23 1ag9A1 LYS 162 HB3 0.02 -0.05 -0.02 -0.04 1.79 1.69 1ag9A1 LYS 162 HG2 0.01 -0.03 0.04 -0.04 1.46 1.43 1ag9A1 LYS 162 HG3 0.02 0.11 0.06 -0.04 1.46 1.61 1ag9A1 LYS 162 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 1ag9A1 LYS 162 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1ag9A1 LYS 162 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.92 1ag9A1 LYS 162 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1ag9A1 GLN 163 H -0.02 0.47 -0.22 -0.55 8.47 8.15 1ag9A1 GLN 163 HA -0.03 0.01 0.48 -0.75 4.36 4.07 1ag9A1 GLN 163 HB2 0.16 0.06 0.15 -0.04 2.15 2.48 1ag9A1 GLN 163 HB3 -0.10 0.11 0.24 -0.04 2.02 2.23 1ag9A1 GLN 163 HG2 -0.07 -0.08 -0.23 -0.04 2.40 1.98 1ag9A1 GLN 163 HG3 0.05 -0.03 0.04 -0.04 2.39 2.41 1ag9A1 GLN 163 HE21 0.31 0.46 -0.05 -0.04 6.97 7.65 1ag9A1 GLN 163 HE22 0.03 -0.19 0.00 -0.04 7.69 7.50 1ag9A1 ILE 164 H -0.51 0.71 0.05 -0.55 8.25 7.95 1ag9A1 ILE 164 HA -0.30 -0.04 0.45 -0.75 4.18 3.54 1ag9A1 ILE 164 HB -0.41 -0.01 0.01 -0.04 1.89 1.43 1ag9A1 ILE 164 HG12 -0.79 0.14 0.15 -0.04 1.49 0.95 1ag9A1 ILE 164 HG13 -0.37 0.07 -0.15 -0.04 1.21 0.72 1ag9A1 ILE 164 HG23 -1.18 0.02 0.02 -0.04 0.93 -0.25 1ag9A1 ILE 164 HD13 -0.71 -0.02 -0.10 -0.04 0.88 0.00 1ag9A1 SER 165 H -0.19 0.49 -0.44 -0.55 8.46 7.76 1ag9A1 SER 165 HA -0.11 0.02 0.38 -0.75 4.49 4.03 1ag9A1 SER 165 HB2 -0.07 0.19 0.14 -0.04 3.95 4.16 1ag9A1 SER 165 HB3 -0.05 -0.12 -0.00 -0.04 3.93 3.72 1ag9A1 GLU 166 H -0.11 0.46 -0.15 -0.55 8.60 8.25 1ag9A1 GLU 166 HA -0.07 -0.03 0.54 -0.75 4.29 3.97 1ag9A1 GLU 166 HB2 -0.08 0.15 0.26 -0.04 2.09 2.38 1ag9A1 GLU 166 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.92 1ag9A1 GLU 166 HG2 -0.01 -0.08 0.06 -0.04 2.34 2.27 1ag9A1 GLU 166 HG3 -0.04 0.17 0.14 -0.04 2.34 2.57 1ag9A1 GLU 167 H -0.18 0.55 0.06 -0.55 8.60 8.48 1ag9A1 GLU 167 HA -0.28 0.03 0.35 -0.75 4.29 3.63 1ag9A1 GLU 167 HB2 -0.19 0.00 0.16 -0.04 2.09 2.03 1ag9A1 GLU 167 HB3 -0.16 0.01 0.03 -0.04 1.99 1.83 1ag9A1 GLU 167 HG2 -0.11 0.00 0.06 -0.04 2.34 2.25 1ag9A1 GLU 167 HG3 -0.12 0.13 0.06 -0.04 2.34 2.37 1ag9A1 LEU 168 H -0.19 0.66 -0.20 -0.55 8.37 8.09 1ag9A1 LEU 168 HA -0.09 0.08 0.52 -0.75 4.35 4.11 1ag9A1 LEU 168 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 1ag9A1 LEU 168 HB3 -0.03 -0.03 0.00 -0.04 1.64 1.54 1ag9A1 LEU 168 HG -0.14 0.01 0.01 -0.04 1.64 1.48 1ag9A1 LEU 168 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 1ag9A1 LEU 168 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.75 1ag9A1 HIS 169 H -0.25 0.27 -0.50 -0.55 8.41 7.38 1ag9A1 HIS 169 HA -0.02 0.02 0.40 -0.75 4.63 4.27 1ag9A1 HIS 169 HB2 -0.01 0.29 0.14 -0.04 3.26 3.64 1ag9A1 HIS 169 HB3 -0.01 -0.21 0.27 -0.04 3.20 3.20 1ag9A1 HIS 169 HD2 -0.01 0.03 -0.08 -0.04 6.97 6.86 1ag9A1 HIS 169 HE1 -0.01 -0.09 0.02 -0.04 7.75 7.62 1ag9A1 LEU 170 H -0.01 0.55 0.09 -0.55 8.37 8.46 1ag9A1 LEU 170 HA 0.03 0.11 0.36 -0.75 4.35 4.09 1ag9A1 LEU 170 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.64 1ag9A1 LEU 170 HB3 0.00 0.02 0.03 -0.04 1.64 1.65 1ag9A1 LEU 170 HG -0.04 0.02 0.00 -0.04 1.64 1.59 1ag9A1 LEU 170 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.81 1ag9A1 LEU 170 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1ag9A1 ASP 171 H 0.04 0.10 -0.25 -0.55 8.40 7.74 1ag9A1 ASP 171 HA 0.02 0.08 0.31 -0.75 4.63 4.29 1ag9A1 ASP 171 HB2 0.05 -0.02 0.03 -0.04 2.71 2.72 1ag9A1 ASP 171 HB3 0.02 0.02 -0.06 -0.04 2.70 2.65 1ag9A1 GLU 172 H 0.06 0.22 -0.36 -0.55 8.60 7.97 1ag9A1 GLU 172 HA 0.01 0.08 0.81 -0.75 4.29 4.44 1ag9A1 GLU 172 HB2 0.01 0.07 0.16 -0.04 2.09 2.29 1ag9A1 GLU 172 HB3 -0.02 0.13 0.00 -0.04 1.99 2.06 1ag9A1 GLU 172 HG2 -0.06 0.01 0.01 -0.04 2.34 2.25 1ag9A1 GLU 172 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.23 1ag9A1 ILE 173 H 0.05 0.66 0.20 -0.55 8.25 8.61 1ag9A1 ILE 173 HA 0.02 0.01 0.30 -0.75 4.18 3.77 1ag9A1 ILE 173 HB 0.06 0.14 0.13 -0.04 1.89 2.18 1ag9A1 ILE 173 HG12 0.04 -0.01 0.04 -0.04 1.49 1.51 1ag9A1 ILE 173 HG13 0.04 -0.03 0.10 -0.04 1.21 1.28 1ag9A1 ILE 173 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.83 1ag9A1 ILE 173 HD13 0.05 0.01 -0.01 -0.04 0.88 0.88 1ag9A1 LEU 174 H 0.02 0.14 -0.67 -0.55 8.37 7.31 1ag9A1 LEU 174 HA 0.02 0.17 0.83 -0.75 4.35 4.62 1ag9A1 LEU 174 HB2 0.02 0.08 0.02 -0.04 1.64 1.71 1ag9A1 LEU 174 HB3 0.02 -0.05 0.00 -0.04 1.64 1.57 1ag9A1 LEU 174 HG 0.03 -0.06 -0.12 -0.04 1.64 1.44 1ag9A1 LEU 174 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1ag9A1 LEU 174 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 1ag9A1 ASN 175 H 0.01 0.19 -0.06 -0.55 8.53 8.13 1ag9A1 ASN 175 HA 0.01 0.06 0.34 -0.75 4.76 4.41 1ag9A1 ASN 175 HB2 0.01 -0.08 0.21 -0.04 2.88 2.97 1ag9A1 ASN 175 HB3 0.01 0.19 0.12 -0.04 2.79 3.07 1ag9A1 ASN 175 HD21 0.01 -0.04 -0.09 -0.04 7.03 6.88 1ag9A1 ASN 175 HD22 0.01 0.08 -0.17 -0.04 7.74 7.62 1ag9A1 ALA 176 H 0.01 0.57 0.11 -0.55 8.40 8.53 1ag9A1 ALA 176 HA 0.00 0.16 0.64 -0.75 4.34 4.39 1ag9A1 ALA 176 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44