============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 5 0.840 110.648 328.269 147.532 -99.200 -91.000 PHE 10 1.000 107.967 334.538 161.084 -99.200 -91.000 PHE 14 1.000 105.601 325.245 161.998 -99.200 -91.000 TRP 24 1.040 105.779 315.853 161.751 -99.200 -91.000 TRP6 24 1.020 106.198 313.632 161.033 -99.200 -91.000 TYR 27 0.840 108.054 313.410 154.151 -99.200 -91.000 PHE 30 1.000 104.751 316.521 147.727 -99.200 -91.000 HIS 31 0.900 105.455 312.868 150.721 -99.200 -91.000 TRP 49 1.040 103.918 326.865 149.903 -99.200 -91.000 TRP6 49 1.020 105.218 328.767 149.282 -99.200 -91.000 TYR 50 0.840 101.330 322.418 151.280 -99.200 -91.000 TYR 54 0.840 109.395 317.493 151.154 -99.200 -91.000 TRP 62 1.040 116.355 314.680 159.810 -99.200 -91.000 TRP6 62 1.020 115.269 316.316 161.162 -99.200 -91.000 TRP 66 1.040 110.797 311.332 158.204 -99.200 -91.000 TRP6 66 1.020 110.704 313.715 158.262 -99.200 -91.000 PHE 75 1.000 105.779 309.295 157.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag1U1 LYS 7 HA 0.01 -0.04 0.20 -0.75 4.32 3.74 3ag1U1 LYS 7 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 3ag1U1 LYS 7 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 3ag1U1 LYS 7 HG2 0.01 0.02 0.01 -0.04 1.46 1.45 3ag1U1 LYS 7 HG3 0.01 -0.01 0.03 -0.04 1.46 1.46 3ag1U1 LYS 7 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3ag1U1 LYS 7 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3ag1U1 LYS 7 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 3ag1U1 LYS 7 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3ag1U1 ILE 8 H 0.01 0.15 0.04 -0.55 8.25 7.89 3ag1U1 ILE 8 HA -0.00 0.03 0.30 -0.75 4.18 3.75 3ag1U1 ILE 8 HB -0.03 -0.05 -0.01 -0.04 1.89 1.76 3ag1U1 ILE 8 HG12 -0.08 -0.02 0.07 -0.04 1.49 1.42 3ag1U1 ILE 8 HG13 -0.04 0.03 0.14 -0.04 1.21 1.29 3ag1U1 ILE 8 HG23 -0.08 0.08 0.11 -0.04 0.93 1.01 3ag1U1 ILE 8 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 3ag1U1 LYS 9 H 0.05 0.04 -0.85 -0.55 8.42 7.11 3ag1U1 LYS 9 HA 0.21 0.08 0.37 -0.75 4.32 4.22 3ag1U1 LYS 9 HB2 0.07 0.17 -0.00 -0.04 1.87 2.06 3ag1U1 LYS 9 HB3 0.08 -0.33 0.19 -0.04 1.79 1.68 3ag1U1 LYS 9 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 3ag1U1 LYS 9 HG3 0.11 -0.08 0.03 -0.04 1.46 1.48 3ag1U1 LYS 9 HD2 0.23 -0.04 -0.07 -0.04 1.69 1.77 3ag1U1 LYS 9 HD3 0.29 0.06 -0.12 -0.04 1.68 1.86 3ag1U1 LYS 9 HE2 0.07 0.10 -0.02 -0.04 2.99 3.10 3ag1U1 LYS 9 HE3 0.10 -0.12 -0.07 -0.04 2.99 2.86 3ag1U1 ASN 10 H 0.09 0.10 0.07 -0.55 8.53 8.25 3ag1U1 ASN 10 HA 0.07 0.01 0.29 -0.75 4.76 4.39 3ag1U1 ASN 10 HB2 0.05 -0.05 -0.15 -0.04 2.88 2.68 3ag1U1 ASN 10 HB3 0.06 0.13 0.41 -0.04 2.79 3.35 3ag1U1 ASN 10 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 3ag1U1 ASN 10 HD22 0.03 0.02 0.04 -0.04 7.74 7.80 3ag1U1 TYR 11 H 0.21 0.03 0.01 -0.55 8.29 8.00 3ag1U1 TYR 11 HA 0.07 0.09 0.33 -0.75 4.56 4.31 3ag1U1 TYR 11 HB2 0.13 0.03 -0.09 -0.04 3.06 3.10 3ag1U1 TYR 11 HB3 0.01 -0.06 0.04 -0.04 2.98 2.94 3ag1U1 TYR 11 HD2 -0.07 0.02 -0.22 -0.04 7.15 6.83 3ag1U1 TYR 11 HE2 -0.38 0.03 -0.26 -0.04 6.85 6.21 3ag1U1 GLN 12 H -0.27 0.12 0.12 -0.55 8.47 7.89 3ag1U1 GLN 12 HA -0.14 0.20 0.91 -0.75 4.36 4.57 3ag1U1 GLN 12 HB2 -0.15 -0.02 0.17 -0.04 2.15 2.10 3ag1U1 GLN 12 HB3 -0.14 0.02 -0.03 -0.04 2.02 1.83 3ag1U1 GLN 12 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.30 3ag1U1 GLN 12 HG3 -0.04 0.04 -0.11 -0.04 2.39 2.23 3ag1U1 GLN 12 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.87 3ag1U1 GLN 12 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 3ag1U1 THR 13 H -0.43 0.19 0.13 -0.55 8.28 7.62 3ag1U1 THR 13 HA -0.58 0.13 0.25 -0.75 4.39 3.44 3ag1U1 THR 13 HB -0.16 0.06 -0.07 -0.04 4.32 4.11 3ag1U1 THR 13 HG23 -0.10 0.05 -0.17 -0.04 1.22 0.95 3ag1U1 ALA 14 H -0.08 0.13 0.07 -0.55 8.40 7.97 3ag1U1 ALA 14 HA 0.01 0.04 0.42 -0.75 4.34 4.06 3ag1U1 ALA 14 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 3ag1U1 PRO 15 HA 0.10 0.11 0.68 -0.51 4.44 4.83 3ag1U1 PRO 15 HB2 0.21 0.10 0.07 -0.04 2.28 2.62 3ag1U1 PRO 15 HB3 0.17 0.01 0.15 -0.04 2.02 2.30 3ag1U1 PRO 15 HG2 0.41 0.02 0.01 -0.04 2.03 2.43 3ag1U1 PRO 15 HG3 0.47 0.03 0.07 -0.04 2.03 2.56 3ag1U1 PRO 15 HD2 0.23 0.00 0.20 -0.04 3.68 4.07 3ag1U1 PRO 15 HD3 0.20 0.20 0.20 -0.04 3.65 4.21 3ag1U1 PHE 16 H 0.27 0.07 0.12 -0.55 8.34 8.25 3ag1U1 PHE 16 HA 0.09 0.10 0.38 -0.75 4.62 4.43 3ag1U1 PHE 16 HB2 0.06 0.04 0.07 -0.04 3.15 3.28 3ag1U1 PHE 16 HB3 0.06 -0.03 0.10 -0.04 3.06 3.15 3ag1U1 PHE 16 HD2 0.06 0.00 -0.14 -0.04 7.28 7.17 3ag1U1 PHE 16 HE2 0.05 0.02 -0.07 -0.04 7.38 7.34 3ag1U1 PHE 16 HZ 0.05 0.01 -0.07 -0.04 7.32 7.27 3ag1U1 ASP 17 H -0.50 0.29 0.09 -0.55 8.40 7.73 3ag1U1 ASP 17 HA -0.07 0.15 0.81 -0.75 4.63 4.76 3ag1U1 ASP 17 HB2 0.13 0.16 -0.04 -0.04 2.71 2.92 3ag1U1 ASP 17 HB3 0.19 0.00 0.14 -0.04 2.70 3.00 3ag1U1 SER 18 H -0.12 0.23 0.03 -0.55 8.46 8.05 3ag1U1 SER 18 HA -0.25 0.11 0.31 -0.75 4.49 3.91 3ag1U1 SER 18 HB2 0.15 0.04 0.09 -0.04 3.95 4.19 3ag1U1 SER 18 HB3 0.30 0.02 0.06 -0.04 3.93 4.28 3ag1U1 ARG 19 H -0.20 0.02 -0.41 -0.55 8.46 7.32 3ag1U1 ARG 19 HA -0.30 0.09 0.40 -0.75 4.34 3.78 3ag1U1 ARG 19 HB2 -0.64 -0.02 -0.01 -0.04 1.90 1.19 3ag1U1 ARG 19 HB3 -1.06 0.01 0.05 -0.04 1.80 0.77 3ag1U1 ARG 19 HG2 -0.20 0.04 0.01 -0.04 1.67 1.48 3ag1U1 ARG 19 HG3 -0.14 -0.07 -0.01 -0.04 1.67 1.41 3ag1U1 ARG 19 HD2 -0.13 0.01 -0.00 -0.04 3.22 3.05 3ag1U1 ARG 19 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 3ag1U1 PHE 20 H -0.19 0.61 -0.59 -0.55 8.34 7.61 3ag1U1 PHE 20 HA 0.01 0.12 0.84 -0.75 4.62 4.83 3ag1U1 PHE 20 HB2 -0.05 0.03 0.18 -0.04 3.15 3.27 3ag1U1 PHE 20 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 3ag1U1 PHE 20 HD2 0.04 0.02 -0.06 -0.04 7.28 7.24 3ag1U1 PHE 20 HE2 0.10 -0.00 -0.10 -0.04 7.38 7.34 3ag1U1 PHE 20 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 3ag1U1 PRO 21 HA 0.17 0.12 0.40 -0.51 4.44 4.63 3ag1U1 PRO 21 HB2 0.21 -0.01 0.07 -0.04 2.28 2.51 3ag1U1 PRO 21 HB3 0.27 -0.00 0.06 -0.04 2.02 2.31 3ag1U1 PRO 21 HG2 0.09 -0.03 -0.02 -0.04 2.03 2.03 3ag1U1 PRO 21 HG3 0.07 0.08 0.03 -0.04 2.03 2.18 3ag1U1 PRO 21 HD2 0.07 0.03 0.09 -0.04 3.68 3.84 3ag1U1 PRO 21 HD3 -0.03 0.29 -0.32 -0.04 3.65 3.54 3ag1U1 ASN 22 H 0.14 0.09 -0.32 -0.55 8.53 7.89 3ag1U1 ASN 22 HA 0.10 0.22 0.67 -0.75 4.76 5.00 3ag1U1 ASN 22 HB2 0.10 0.04 0.02 -0.04 2.88 3.00 3ag1U1 ASN 22 HB3 0.08 -0.12 0.13 -0.04 2.79 2.84 3ag1U1 ASN 22 HD21 0.07 0.04 -0.02 -0.04 7.03 7.08 3ag1U1 ASN 22 HD22 0.09 0.01 0.01 -0.04 7.74 7.80 3ag1U1 GLN 23 H 0.07 0.12 0.13 -0.55 8.47 8.24 3ag1U1 GLN 23 HA 0.07 0.14 0.33 -0.75 4.36 4.14 3ag1U1 GLN 23 HB2 0.05 -0.04 0.09 -0.04 2.15 2.21 3ag1U1 GLN 23 HB3 0.04 0.01 0.01 -0.04 2.02 2.04 3ag1U1 GLN 23 HG2 0.05 0.05 0.05 -0.04 2.40 2.51 3ag1U1 GLN 23 HG3 0.05 -0.02 0.09 -0.04 2.39 2.47 3ag1U1 GLN 23 HE21 0.03 0.01 0.02 -0.04 6.97 6.98 3ag1U1 GLN 23 HE22 0.04 0.02 0.02 -0.04 7.69 7.72 3ag1U1 ASN 24 H 0.08 0.05 -0.24 -0.55 8.53 7.86 3ag1U1 ASN 24 HA 0.07 0.10 0.71 -0.75 4.76 4.88 3ag1U1 ASN 24 HB2 0.06 0.04 0.08 -0.04 2.88 3.02 3ag1U1 ASN 24 HB3 0.08 0.02 0.13 -0.04 2.79 2.98 3ag1U1 ASN 24 HD21 0.06 0.02 0.01 -0.04 7.03 7.07 3ag1U1 ASN 24 HD22 0.06 0.05 0.02 -0.04 7.74 7.82 3ag1U1 GLN 25 H 0.06 0.19 0.23 -0.55 8.47 8.41 3ag1U1 GLN 25 HA 0.03 0.19 0.63 -0.75 4.36 4.46 3ag1U1 GLN 25 HB2 0.01 0.04 0.07 -0.04 2.15 2.24 3ag1U1 GLN 25 HB3 -0.01 -0.06 0.11 -0.04 2.02 2.02 3ag1U1 GLN 25 HG2 0.05 0.14 -0.23 -0.04 2.40 2.31 3ag1U1 GLN 25 HG3 0.03 0.02 -0.02 -0.04 2.39 2.37 3ag1U1 GLN 25 HE21 0.13 0.30 -0.03 -0.04 6.97 7.32 3ag1U1 GLN 25 HE22 0.10 0.49 -0.17 -0.04 7.69 8.07 3ag1U1 THR 26 H 0.11 0.08 -0.02 -0.55 8.28 7.91 3ag1U1 THR 26 HA 0.33 0.10 0.33 -0.75 4.39 4.39 3ag1U1 THR 26 HB 0.12 -0.01 0.07 -0.04 4.32 4.46 3ag1U1 THR 26 HG23 0.18 0.02 -0.04 -0.04 1.22 1.34 3ag1U1 ARG 27 H 0.08 0.12 -0.31 -0.55 8.46 7.80 3ag1U1 ARG 27 HA 0.24 0.04 0.32 -0.75 4.34 4.18 3ag1U1 ARG 27 HB2 0.15 -0.00 0.03 -0.04 1.90 2.04 3ag1U1 ARG 27 HB3 0.18 0.07 -0.00 -0.04 1.80 2.01 3ag1U1 ARG 27 HG2 0.57 0.08 -0.06 -0.04 1.67 2.22 3ag1U1 ARG 27 HG3 0.37 -0.06 0.04 -0.04 1.67 1.97 3ag1U1 ARG 27 HD2 0.13 -0.02 -0.01 -0.04 3.22 3.28 3ag1U1 ARG 27 HD3 0.20 0.04 -0.01 -0.04 3.22 3.42 3ag1U1 ASN 28 H -0.44 0.15 -0.17 -0.55 8.53 7.51 3ag1U1 ASN 28 HA -1.07 0.03 0.61 -0.75 4.76 3.57 3ag1U1 ASN 28 HB2 -0.51 -0.01 0.15 -0.04 2.88 2.48 3ag1U1 ASN 28 HB3 -0.17 0.06 0.08 -0.04 2.79 2.72 3ag1U1 ASN 28 HD21 0.07 0.03 0.00 -0.04 7.03 7.09 3ag1U1 ASN 28 HD22 -0.01 0.06 0.03 -0.04 7.74 7.78 3ag1U1 CYS 29 H 0.04 0.39 -0.08 -0.55 8.50 8.31 3ag1U1 CYS 29 HA 0.20 0.03 0.47 -0.75 4.58 4.53 3ag1U1 CYS 29 HB2 0.12 0.07 -0.10 -0.04 2.97 3.01 3ag1U1 CYS 29 HB3 0.35 0.15 0.13 -0.04 2.97 3.56 3ag1U1 TRP 30 H 0.43 0.46 -0.12 -0.55 7.97 8.20 3ag1U1 TRP 30 HA 0.08 0.01 0.23 -0.75 4.62 4.19 3ag1U1 TRP 30 HB2 0.13 0.02 0.06 -0.04 3.23 3.39 3ag1U1 TRP 30 HB3 0.05 0.01 0.17 -0.04 3.23 3.42 3ag1U1 TRP 30 HD1 0.01 0.01 -0.06 -0.04 7.22 7.14 3ag1U1 TRP 30 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 3ag1U1 TRP 30 HE3 -1.35 -0.01 -0.03 -0.04 7.59 6.16 3ag1U1 TRP 30 HZ2 -0.25 0.01 -0.03 -0.04 7.44 7.13 3ag1U1 TRP 30 HZ3 -1.43 0.01 -0.04 -0.04 7.13 5.63 3ag1U1 TRP 30 HH2 -0.83 -0.05 -0.05 -0.04 7.19 6.21 3ag1U1 GLN 31 H 0.18 0.76 -0.01 -0.55 8.47 8.86 3ag1U1 GLN 31 HA -0.17 0.00 0.43 -0.75 4.36 3.87 3ag1U1 GLN 31 HB2 0.26 0.09 0.17 -0.04 2.15 2.62 3ag1U1 GLN 31 HB3 0.18 0.03 0.16 -0.04 2.02 2.35 3ag1U1 GLN 31 HG2 0.32 0.00 -0.00 -0.04 2.40 2.68 3ag1U1 GLN 31 HG3 0.13 -0.05 -0.10 -0.04 2.39 2.33 3ag1U1 GLN 31 HE21 0.13 0.01 0.01 -0.04 6.97 7.07 3ag1U1 GLN 31 HE22 0.27 0.03 0.02 -0.04 7.69 7.96 3ag1U1 ASN 32 H 0.13 0.51 -0.15 -0.55 8.53 8.48 3ag1U1 ASN 32 HA 0.20 -0.06 0.47 -0.75 4.76 4.62 3ag1U1 ASN 32 HB2 0.22 0.19 0.13 -0.04 2.88 3.38 3ag1U1 ASN 32 HB3 0.28 0.03 0.12 -0.04 2.79 3.18 3ag1U1 ASN 32 HD21 0.23 -0.07 0.01 -0.04 7.03 7.16 3ag1U1 ASN 32 HD22 0.10 0.44 0.08 -0.04 7.74 8.31 3ag1U1 TYR 33 H 0.25 0.60 -0.12 -0.55 8.29 8.47 3ag1U1 TYR 33 HA -0.19 -0.00 0.47 -0.75 4.56 4.08 3ag1U1 TYR 33 HB2 -0.08 0.01 0.08 -0.04 3.06 3.03 3ag1U1 TYR 33 HB3 -0.08 0.11 0.10 -0.04 2.98 3.06 3ag1U1 TYR 33 HD2 -0.63 0.03 -0.14 -0.04 7.15 6.37 3ag1U1 TYR 33 HE2 -0.44 0.01 -0.06 -0.04 6.85 6.32 3ag1U1 LEU 34 H -0.20 0.50 -0.22 -0.55 8.37 7.90 3ag1U1 LEU 34 HA -0.25 0.01 0.38 -0.75 4.35 3.73 3ag1U1 LEU 34 HB2 -0.39 0.13 0.26 -0.04 1.64 1.59 3ag1U1 LEU 34 HB3 -0.29 -0.01 -0.00 -0.04 1.64 1.30 3ag1U1 LEU 34 HG -1.47 0.08 0.01 -0.04 1.64 0.22 3ag1U1 LEU 34 HD13 -0.61 -0.02 -0.01 -0.04 0.93 0.25 3ag1U1 LEU 34 HD23 -0.40 0.01 -0.12 -0.04 0.89 0.34 3ag1U1 ASP 35 H -0.16 0.75 0.14 -0.55 8.40 8.58 3ag1U1 ASP 35 HA -0.28 0.00 0.48 -0.75 4.63 4.07 3ag1U1 ASP 35 HB2 -0.34 0.05 0.16 -0.04 2.71 2.54 3ag1U1 ASP 35 HB3 -1.14 -0.06 0.05 -0.04 2.70 1.50 3ag1U1 PHE 36 H 0.05 0.79 -0.15 -0.55 8.34 8.47 3ag1U1 PHE 36 HA -0.05 -0.04 0.35 -0.75 4.62 4.12 3ag1U1 PHE 36 HB2 0.19 -0.07 -0.12 -0.04 3.15 3.11 3ag1U1 PHE 36 HB3 -0.12 0.14 0.08 -0.04 3.06 3.12 3ag1U1 PHE 36 HD2 -0.59 0.13 -0.01 -0.04 7.28 6.77 3ag1U1 PHE 36 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.01 3ag1U1 PHE 36 HZ -0.10 -0.00 -0.05 -0.04 7.32 7.13 3ag1U1 HIS 37 H -0.15 0.57 -0.15 -0.55 8.41 8.14 3ag1U1 HIS 37 HA -0.60 -0.02 0.54 -0.75 4.63 3.80 3ag1U1 HIS 37 HB2 -0.44 0.20 0.16 -0.04 3.26 3.14 3ag1U1 HIS 37 HB3 -0.33 -0.06 0.07 -0.04 3.20 2.84 3ag1U1 HIS 37 HD2 -0.19 -0.02 0.02 -0.04 6.97 6.73 3ag1U1 HIS 37 HE1 -0.50 -0.03 -0.02 -0.04 7.75 7.16 3ag1U1 ARG 38 H -0.21 0.61 -0.14 -0.55 8.46 8.17 3ag1U1 ARG 38 HA -0.13 0.06 0.74 -0.75 4.34 4.26 3ag1U1 ARG 38 HB2 -0.18 0.03 0.19 -0.04 1.90 1.91 3ag1U1 ARG 38 HB3 -0.12 -0.06 -0.01 -0.04 1.80 1.57 3ag1U1 ARG 38 HG2 -0.09 0.06 0.06 -0.04 1.67 1.66 3ag1U1 ARG 38 HG3 -0.13 0.07 0.02 -0.04 1.67 1.59 3ag1U1 ARG 38 HD2 -0.13 -0.09 -0.16 -0.04 3.22 2.80 3ag1U1 ARG 38 HD3 -0.09 -0.05 -0.03 -0.04 3.22 3.01 3ag1U1 CYS 39 H -0.24 0.72 0.07 -0.55 8.50 8.50 3ag1U1 CYS 39 HA -0.10 -0.01 0.41 -0.75 4.58 4.13 3ag1U1 CYS 39 HB2 -0.11 0.02 0.14 -0.04 2.97 2.98 3ag1U1 CYS 39 HB3 -0.17 0.14 0.22 -0.04 2.97 3.13 3ag1U1 GLU 40 H -0.50 0.63 -0.13 -0.55 8.60 8.06 3ag1U1 GLU 40 HA -0.24 -0.06 0.35 -0.75 4.29 3.58 3ag1U1 GLU 40 HB2 -1.05 0.01 0.11 -0.04 2.09 1.12 3ag1U1 GLU 40 HB3 -0.64 0.04 0.15 -0.04 1.99 1.51 3ag1U1 GLU 40 HG2 -0.18 0.03 -0.32 -0.04 2.34 1.83 3ag1U1 GLU 40 HG3 -0.19 -0.08 0.01 -0.04 2.34 2.04 3ag1U1 LYS 41 H -0.20 0.43 -0.22 -0.55 8.42 7.88 3ag1U1 LYS 41 HA -0.08 0.00 0.46 -0.75 4.32 3.95 3ag1U1 LYS 41 HB2 -0.09 0.03 0.19 -0.04 1.87 1.96 3ag1U1 LYS 41 HB3 -0.10 0.18 0.25 -0.04 1.79 2.08 3ag1U1 LYS 41 HG2 -0.05 -0.00 -0.09 -0.04 1.46 1.28 3ag1U1 LYS 41 HG3 -0.05 -0.05 0.01 -0.04 1.46 1.33 3ag1U1 LYS 41 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.62 3ag1U1 LYS 41 HD3 -0.06 0.00 0.07 -0.04 1.68 1.65 3ag1U1 LYS 41 HE2 -0.03 0.11 0.00 -0.04 2.99 3.03 3ag1U1 LYS 41 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 3ag1U1 ALA 42 H -0.09 0.52 -0.04 -0.55 8.40 8.25 3ag1U1 ALA 42 HA -0.04 -0.04 0.35 -0.75 4.34 3.86 3ag1U1 ALA 42 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 3ag1U1 MET 43 H -0.07 0.51 -0.28 -0.55 8.47 8.08 3ag1U1 MET 43 HA -0.03 0.02 0.29 -0.75 4.52 4.04 3ag1U1 MET 43 HB2 -0.05 0.07 -0.03 -0.04 2.15 2.09 3ag1U1 MET 43 HB3 -0.02 -0.08 -0.41 -0.04 2.03 1.48 3ag1U1 MET 43 HG2 -0.04 0.30 -0.03 -0.04 2.63 2.82 3ag1U1 MET 43 HG3 -0.01 -0.12 -0.19 -0.04 2.56 2.20 3ag1U1 MET 43 HE3 -0.00 -0.00 -0.18 -0.04 2.10 1.87 3ag1U1 THR 44 H -0.06 0.59 -0.03 -0.55 8.28 8.23 3ag1U1 THR 44 HA -0.02 -0.01 0.54 -0.75 4.39 4.15 3ag1U1 THR 44 HB -0.05 0.09 0.16 -0.04 4.32 4.48 3ag1U1 THR 44 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.17 3ag1U1 ALA 45 H -0.04 0.64 -0.12 -0.55 8.40 8.34 3ag1U1 ALA 45 HA -0.02 0.05 0.67 -0.75 4.34 4.29 3ag1U1 ALA 45 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.43 3ag1U1 LYS 46 H -0.02 0.35 0.11 -0.55 8.42 8.30 3ag1U1 LYS 46 HA -0.01 -0.02 0.08 -0.75 4.32 3.61 3ag1U1 LYS 46 HB2 -0.01 0.04 0.02 -0.04 1.87 1.87 3ag1U1 LYS 46 HB3 -0.01 -0.04 0.14 -0.04 1.79 1.84 3ag1U1 LYS 46 HG2 -0.02 -0.04 0.15 -0.04 1.46 1.51 3ag1U1 LYS 46 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.43 3ag1U1 LYS 46 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 3ag1U1 LYS 46 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3ag1U1 LYS 46 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3ag1U1 LYS 46 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3ag1U1 GLY 47 H -0.01 0.34 -0.64 -0.55 8.43 7.57 3ag1U1 GLY 47 HA2 -0.01 -0.01 0.42 -0.51 4.01 3.90 3ag1U1 GLY 47 HA3 -0.01 -0.00 0.57 -0.51 4.01 4.06 3ag1U1 GLY 48 H -0.01 0.45 0.24 -0.55 8.43 8.57 3ag1U1 GLY 48 HA2 -0.00 0.03 0.44 -0.51 4.01 3.97 3ag1U1 GLY 48 HA3 -0.00 0.04 0.24 -0.51 4.01 3.77 3ag1U1 ASP 49 H 0.00 0.15 0.13 -0.55 8.40 8.14 3ag1U1 ASP 49 HA 0.00 0.25 0.98 -0.75 4.63 5.11 3ag1U1 ASP 49 HB2 0.01 0.08 0.04 -0.04 2.71 2.80 3ag1U1 ASP 49 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 3ag1U1 VAL 50 H 0.01 0.25 0.17 -0.55 8.24 8.12 3ag1U1 VAL 50 HA 0.00 0.11 0.36 -0.75 4.13 3.85 3ag1U1 VAL 50 HB 0.03 0.01 0.06 -0.04 2.12 2.19 3ag1U1 VAL 50 HG13 0.04 0.00 0.03 -0.04 0.97 1.00 3ag1U1 VAL 50 HG23 -0.02 0.05 0.04 -0.04 0.95 0.98 3ag1U1 SER 51 H 0.03 0.10 -0.38 -0.55 8.46 7.66 3ag1U1 SER 51 HA 0.06 0.10 0.38 -0.75 4.49 4.27 3ag1U1 SER 51 HB2 0.02 0.04 0.12 -0.04 3.95 4.09 3ag1U1 SER 51 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 3ag1U1 VAL 52 H 0.05 0.27 -0.48 -0.55 8.24 7.53 3ag1U1 VAL 52 HA 0.05 0.18 0.79 -0.75 4.13 4.39 3ag1U1 VAL 52 HB 0.06 0.00 -0.01 -0.04 2.12 2.13 3ag1U1 VAL 52 HG13 0.02 -0.00 0.02 -0.04 0.97 0.97 3ag1U1 VAL 52 HG23 0.03 0.06 0.05 -0.04 0.95 1.05 3ag1U1 CYS 53 H 0.11 0.38 -0.12 -0.55 8.50 8.33 3ag1U1 CYS 53 HA 0.40 0.08 0.53 -0.75 4.58 4.84 3ag1U1 CYS 53 HB2 0.24 0.12 0.04 -0.04 2.97 3.34 3ag1U1 CYS 53 HB3 0.16 0.00 0.17 -0.04 2.97 3.27 3ag1U1 GLU 54 H 0.13 0.25 -0.81 -0.55 8.60 7.62 3ag1U1 GLU 54 HA 0.04 0.04 0.16 -0.75 4.29 3.78 3ag1U1 GLU 54 HB2 0.05 0.03 0.09 -0.04 2.09 2.21 3ag1U1 GLU 54 HB3 0.05 0.07 0.08 -0.04 1.99 2.15 3ag1U1 GLU 54 HG2 -0.02 0.04 0.00 -0.04 2.34 2.32 3ag1U1 GLU 54 HG3 -0.08 -0.02 -0.15 -0.04 2.34 2.05 3ag1U1 TRP 55 H 0.17 0.24 -0.15 -0.55 7.97 7.68 3ag1U1 TRP 55 HA -0.24 0.06 0.31 -0.75 4.62 3.99 3ag1U1 TRP 55 HB2 -0.21 0.09 0.08 -0.04 3.23 3.15 3ag1U1 TRP 55 HB3 -0.51 0.00 0.05 -0.04 3.23 2.73 3ag1U1 TRP 55 HD1 -0.81 -0.02 -0.16 -0.04 7.22 6.20 3ag1U1 TRP 55 HE1 -0.03 0.00 -0.06 -0.04 10.20 10.07 3ag1U1 TRP 55 HE3 -0.11 -0.01 -0.02 -0.04 7.59 7.41 3ag1U1 TRP 55 HZ2 0.07 0.02 -0.01 -0.04 7.44 7.48 3ag1U1 TRP 55 HZ3 0.16 0.03 -0.05 -0.04 7.13 7.23 3ag1U1 TRP 55 HH2 0.14 0.04 -0.01 -0.04 7.19 7.32 3ag1U1 TYR 56 H -0.14 0.19 -0.31 -0.55 8.29 7.48 3ag1U1 TYR 56 HA -0.05 0.00 0.44 -0.75 4.56 4.20 3ag1U1 TYR 56 HB2 0.32 0.20 0.08 -0.04 3.06 3.62 3ag1U1 TYR 56 HB3 0.24 0.07 0.01 -0.04 2.98 3.27 3ag1U1 TYR 56 HD2 0.22 0.00 0.03 -0.04 7.15 7.36 3ag1U1 TYR 56 HE2 0.18 0.03 -0.02 -0.04 6.85 7.00 3ag1U1 ARG 57 H -0.05 0.43 -0.10 -0.55 8.46 8.19 3ag1U1 ARG 57 HA -0.85 0.01 0.45 -0.75 4.34 3.20 3ag1U1 ARG 57 HB2 -0.76 0.07 0.10 -0.04 1.90 1.26 3ag1U1 ARG 57 HB3 -0.48 0.07 0.03 -0.04 1.80 1.38 3ag1U1 ARG 57 HG2 -0.78 -0.03 -0.01 -0.04 1.67 0.81 3ag1U1 ARG 57 HG3 -1.61 -0.01 0.01 -0.04 1.67 0.01 3ag1U1 ARG 57 HD2 -0.31 -0.01 -0.04 -0.04 3.22 2.82 3ag1U1 ARG 57 HD3 -0.37 -0.01 -0.05 -0.04 3.22 2.75 3ag1U1 ARG 58 H -0.47 0.53 -0.24 -0.55 8.46 7.73 3ag1U1 ARG 58 HA -0.48 0.03 0.30 -0.75 4.34 3.43 3ag1U1 ARG 58 HB2 -0.93 0.17 0.13 -0.04 1.90 1.24 3ag1U1 ARG 58 HB3 -1.42 -0.04 -0.08 -0.04 1.80 0.22 3ag1U1 ARG 58 HG2 -0.40 0.09 -0.08 -0.04 1.67 1.23 3ag1U1 ARG 58 HG3 -0.63 -0.05 -0.07 -0.04 1.67 0.88 3ag1U1 ARG 58 HD2 -0.36 -0.02 -0.10 -0.04 3.22 2.70 3ag1U1 ARG 58 HD3 -0.26 -0.02 -0.06 -0.04 3.22 2.84 3ag1U1 VAL 59 H -0.63 0.54 -0.01 -0.55 8.24 7.59 3ag1U1 VAL 59 HA -0.18 -0.01 0.53 -0.75 4.13 3.71 3ag1U1 VAL 59 HB -0.28 0.06 0.18 -0.04 2.12 2.03 3ag1U1 VAL 59 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.88 3ag1U1 VAL 59 HG23 -0.77 0.01 0.03 -0.04 0.95 0.18 3ag1U1 TYR 60 H -0.07 0.64 -0.09 -0.55 8.29 8.22 3ag1U1 TYR 60 HA 0.06 -0.01 0.36 -0.75 4.56 4.21 3ag1U1 TYR 60 HB2 0.26 0.01 0.11 -0.04 3.06 3.40 3ag1U1 TYR 60 HB3 0.14 -0.01 -0.08 -0.04 2.98 2.99 3ag1U1 TYR 60 HD2 0.10 0.02 -0.31 -0.04 7.15 6.92 3ag1U1 TYR 60 HE2 -0.26 -0.04 -0.06 -0.04 6.85 6.45 3ag1U1 LYS 61 H -0.49 0.40 -0.39 -0.55 8.42 7.39 3ag1U1 LYS 61 HA -0.12 -0.00 0.38 -0.75 4.32 3.83 3ag1U1 LYS 61 HB2 -0.41 0.21 0.21 -0.04 1.87 1.84 3ag1U1 LYS 61 HB3 -0.20 -0.02 -0.09 -0.04 1.79 1.44 3ag1U1 LYS 61 HG2 -0.29 -0.07 0.02 -0.04 1.46 1.08 3ag1U1 LYS 61 HG3 -0.53 0.05 0.00 -0.04 1.46 0.94 3ag1U1 LYS 61 HD2 -0.19 -0.02 -0.04 -0.04 1.69 1.39 3ag1U1 LYS 61 HD3 -0.13 0.01 -0.05 -0.04 1.68 1.47 3ag1U1 LYS 61 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.78 3ag1U1 LYS 61 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 3ag1U1 SER 62 H -0.13 0.48 -0.03 -0.55 8.46 8.23 3ag1U1 SER 62 HA -0.04 0.02 0.53 -0.75 4.49 4.24 3ag1U1 SER 62 HB2 -0.01 0.14 0.28 -0.04 3.95 4.32 3ag1U1 SER 62 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.86 3ag1U1 LEU 63 H -0.01 0.42 -0.11 -0.55 8.37 8.13 3ag1U1 LEU 63 HA -0.05 0.08 0.34 -0.75 4.35 3.97 3ag1U1 LEU 63 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 3ag1U1 LEU 63 HB3 -0.01 -0.11 -0.00 -0.04 1.64 1.48 3ag1U1 LEU 63 HG -0.00 0.12 0.06 -0.04 1.64 1.78 3ag1U1 LEU 63 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 3ag1U1 LEU 63 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3ag1U1 CYS 64 H 0.07 0.76 0.03 -0.55 8.50 8.81 3ag1U1 CYS 64 HA -0.19 0.01 0.36 -0.75 4.58 4.01 3ag1U1 CYS 64 HB2 0.19 0.11 0.12 -0.04 2.97 3.35 3ag1U1 CYS 64 HB3 -0.01 -0.09 0.04 -0.04 2.97 2.86 3ag1U1 PRO 65 HA -0.31 0.16 0.77 -0.51 4.44 4.54 3ag1U1 PRO 65 HB2 -1.05 -0.19 0.08 -0.04 2.28 1.08 3ag1U1 PRO 65 HB3 -0.47 0.03 0.15 -0.04 2.02 1.69 3ag1U1 PRO 65 HG2 -1.95 0.01 0.12 -0.04 2.03 0.16 3ag1U1 PRO 65 HG3 -0.73 0.12 0.13 -0.04 2.03 1.51 3ag1U1 PRO 65 HD2 -1.88 -0.00 0.24 -0.04 3.68 1.99 3ag1U1 PRO 65 HD3 -0.90 0.27 0.24 -0.04 3.65 3.23 3ag1U1 ILE 66 H -0.14 0.20 0.20 -0.55 8.25 7.97 3ag1U1 ILE 66 HA -0.04 0.16 0.40 -0.75 4.18 3.94 3ag1U1 ILE 66 HB -0.05 -0.04 0.18 -0.04 1.89 1.93 3ag1U1 ILE 66 HG12 -0.02 0.03 0.08 -0.04 1.49 1.54 3ag1U1 ILE 66 HG13 -0.06 0.09 0.13 -0.04 1.21 1.33 3ag1U1 ILE 66 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.76 3ag1U1 ILE 66 HD13 -0.03 0.01 0.05 -0.04 0.88 0.86 3ag1U1 SER 67 H -0.06 0.11 -0.10 -0.55 8.46 7.87 3ag1U1 SER 67 HA -0.01 0.09 0.39 -0.75 4.49 4.21 3ag1U1 SER 67 HB2 0.03 0.06 0.07 -0.04 3.95 4.07 3ag1U1 SER 67 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 3ag1U1 TRP 68 H -0.05 0.21 -0.52 -0.55 7.97 7.07 3ag1U1 TRP 68 HA -0.66 0.09 0.50 -0.75 4.62 3.80 3ag1U1 TRP 68 HB2 -0.65 0.15 0.10 -0.04 3.23 2.79 3ag1U1 TRP 68 HB3 -1.71 -0.01 -0.00 -0.04 3.23 1.47 3ag1U1 TRP 68 HD1 -0.23 -0.12 -0.18 -0.04 7.22 6.65 3ag1U1 TRP 68 HE1 -0.10 0.01 -0.00 -0.04 10.20 10.07 3ag1U1 TRP 68 HE3 -0.11 0.01 0.01 -0.04 7.59 7.46 3ag1U1 TRP 68 HZ2 -0.04 0.00 0.03 -0.04 7.44 7.39 3ag1U1 TRP 68 HZ3 0.14 -0.00 0.06 -0.04 7.13 7.29 3ag1U1 TRP 68 HH2 0.01 -0.06 0.04 -0.04 7.19 7.15 3ag1U1 VAL 69 H -0.16 0.54 -0.04 -0.55 8.24 8.03 3ag1U1 VAL 69 HA -0.06 0.00 0.39 -0.75 4.13 3.70 3ag1U1 VAL 69 HB 0.07 0.09 0.17 -0.04 2.12 2.41 3ag1U1 VAL 69 HG13 0.35 -0.01 -0.09 -0.04 0.97 1.17 3ag1U1 VAL 69 HG23 0.22 0.03 -0.02 -0.04 0.95 1.14 3ag1U1 SER 70 H -0.02 0.74 -0.03 -0.55 8.46 8.61 3ag1U1 SER 70 HA 0.07 0.01 0.39 -0.75 4.49 4.20 3ag1U1 SER 70 HB2 0.03 -0.02 0.06 -0.04 3.95 3.98 3ag1U1 SER 70 HB3 0.01 0.21 0.12 -0.04 3.93 4.23 3ag1U1 THR 71 H -0.09 0.47 -0.34 -0.55 8.28 7.77 3ag1U1 THR 71 HA 0.03 0.00 0.50 -0.75 4.39 4.17 3ag1U1 THR 71 HB -0.21 0.14 0.26 -0.04 4.32 4.46 3ag1U1 THR 71 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.10 3ag1U1 TRP 72 H -0.10 0.66 -0.04 -0.55 7.97 7.95 3ag1U1 TRP 72 HA 0.18 0.00 0.50 -0.75 4.62 4.55 3ag1U1 TRP 72 HB2 -0.35 0.07 0.13 -0.04 3.23 3.04 3ag1U1 TRP 72 HB3 -0.21 -0.05 -0.05 -0.04 3.23 2.88 3ag1U1 TRP 72 HD1 0.15 -0.02 -0.07 -0.04 7.22 7.24 3ag1U1 TRP 72 HE1 -0.11 -0.02 -0.02 -0.04 10.20 10.01 3ag1U1 TRP 72 HE3 -1.56 0.01 -0.10 -0.04 7.59 5.91 3ag1U1 TRP 72 HZ2 -0.11 -0.02 -0.03 -0.04 7.44 7.23 3ag1U1 TRP 72 HZ3 0.07 0.03 -0.16 -0.04 7.13 7.03 3ag1U1 TRP 72 HH2 0.53 -0.03 -0.09 -0.04 7.19 7.55 3ag1U1 ASP 73 H 0.24 0.70 0.05 -0.55 8.40 8.84 3ag1U1 ASP 73 HA 0.06 -0.01 0.59 -0.75 4.63 4.51 3ag1U1 ASP 73 HB2 0.12 0.10 0.14 -0.04 2.71 3.03 3ag1U1 ASP 73 HB3 0.10 -0.04 0.02 -0.04 2.70 2.73 3ag1U1 ASP 74 H 0.10 0.66 -0.14 -0.55 8.40 8.47 3ag1U1 ASP 74 HA 0.06 -0.02 0.37 -0.75 4.63 4.29 3ag1U1 ASP 74 HB2 0.08 0.18 0.18 -0.04 2.71 3.10 3ag1U1 ASP 74 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.66 3ag1U1 ARG 75 H 0.17 0.46 -0.22 -0.55 8.46 8.32 3ag1U1 ARG 75 HA 0.12 -0.00 0.33 -0.75 4.34 4.04 3ag1U1 ARG 75 HB2 0.36 0.10 0.15 -0.04 1.90 2.47 3ag1U1 ARG 75 HB3 0.29 -0.08 -0.25 -0.04 1.80 1.72 3ag1U1 ARG 75 HG2 0.12 -0.01 -0.11 -0.04 1.67 1.64 3ag1U1 ARG 75 HG3 0.13 -0.03 -0.04 -0.04 1.67 1.69 3ag1U1 ARG 75 HD2 0.30 0.03 -0.09 -0.04 3.22 3.42 3ag1U1 ARG 75 HD3 0.16 0.02 -0.05 -0.04 3.22 3.30 3ag1U1 ARG 76 H 0.06 0.60 -0.12 -0.55 8.46 8.46 3ag1U1 ARG 76 HA 0.06 -0.02 0.56 -0.75 4.34 4.18 3ag1U1 ARG 76 HB2 -0.13 0.08 0.22 -0.04 1.90 2.02 3ag1U1 ARG 76 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.66 3ag1U1 ARG 76 HG2 -0.32 -0.02 0.02 -0.04 1.67 1.31 3ag1U1 ARG 76 HG3 -0.83 0.02 -0.02 -0.04 1.67 0.80 3ag1U1 ARG 76 HD2 -0.48 -0.01 -0.02 -0.04 3.22 2.67 3ag1U1 ARG 76 HD3 -1.01 -0.03 -0.08 -0.04 3.22 2.06 3ag1U1 ALA 77 H 0.03 0.57 -0.05 -0.55 8.40 8.41 3ag1U1 ALA 77 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 3ag1U1 ALA 77 HB3 0.03 0.00 0.11 -0.04 1.41 1.52 3ag1U1 GLU 78 H 0.06 0.43 -0.22 -0.55 8.60 8.32 3ag1U1 GLU 78 HA 0.03 0.06 0.40 -0.75 4.29 4.03 3ag1U1 GLU 78 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 3ag1U1 GLU 78 HB3 0.06 0.03 0.11 -0.04 1.99 2.15 3ag1U1 GLU 78 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 3ag1U1 GLU 78 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 3ag1U1 GLY 79 H 0.05 0.40 -0.45 -0.55 8.43 7.89 3ag1U1 GLY 79 HA2 0.05 0.02 0.36 -0.51 4.01 3.94 3ag1U1 GLY 79 HA3 0.04 0.04 0.54 -0.51 4.01 4.12 3ag1U1 THR 80 H 0.09 0.30 -0.12 -0.55 8.28 8.00 3ag1U1 THR 80 HA 0.05 0.23 0.86 -0.75 4.39 4.77 3ag1U1 THR 80 HB 0.04 -0.05 0.12 -0.04 4.32 4.38 3ag1U1 THR 80 HG23 0.03 0.04 -0.19 -0.04 1.22 1.07 3ag1U1 PHE 81 H 0.22 0.18 -0.21 -0.55 8.34 7.98 3ag1U1 PHE 81 HA 0.05 0.05 0.47 -0.75 4.62 4.44 3ag1U1 PHE 81 HB2 0.05 -0.02 -0.29 -0.04 3.15 2.84 3ag1U1 PHE 81 HB3 0.01 0.04 0.00 -0.04 3.06 3.06 3ag1U1 PHE 81 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 3ag1U1 PHE 81 HE2 -0.47 -0.01 -0.14 -0.04 7.38 6.71 3ag1U1 PHE 81 HZ -0.65 -0.00 -0.11 -0.04 7.32 6.52 3ag1U1 PRO 82 HA -0.12 0.17 0.24 -0.51 4.44 4.22 3ag1U1 PRO 82 HB2 -0.16 -0.02 0.02 -0.04 2.28 2.07 3ag1U1 PRO 82 HB3 -0.13 0.07 0.05 -0.04 2.02 1.96 3ag1U1 PRO 82 HG2 -0.35 -0.02 -0.11 -0.04 2.03 1.51 3ag1U1 PRO 82 HG3 -0.25 0.01 0.03 -0.04 2.03 1.77 3ag1U1 PRO 82 HD2 -1.10 -0.01 0.14 -0.04 3.68 2.67 3ag1U1 PRO 82 HD3 -0.20 0.20 0.25 -0.04 3.65 3.86 3ag1U1 GLY 83 H -1.14 0.02 -0.19 -0.55 8.43 6.56 3ag1U1 GLY 83 HA2 0.03 0.08 0.62 -0.51 4.01 4.22 3ag1U1 GLY 83 HA3 -0.18 -0.02 0.19 -0.51 4.01 3.50 3ag1U1 LYS 84 H -0.00 0.12 0.07 -0.55 8.42 8.05 3ag1U1 LYS 84 HA 0.02 0.13 0.58 -0.75 4.32 4.30 3ag1U1 LYS 84 HB2 0.01 -0.02 0.09 -0.04 1.87 1.90 3ag1U1 LYS 84 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.86 3ag1U1 LYS 84 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.40 3ag1U1 LYS 84 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 3ag1U1 LYS 84 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 3ag1U1 LYS 84 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 3ag1U1 LYS 84 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3ag1U1 LYS 84 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3ag1U1 ILE 85 H 0.03 0.20 0.02 -0.55 8.25 7.95 3ag1U1 ILE 85 HA -0.05 0.24 0.72 -0.75 4.18 4.34 3ag1U1 ILE 85 HB -0.01 0.04 -0.00 -0.04 1.89 1.88 3ag1U1 ILE 85 HG12 -0.10 0.03 -0.16 -0.04 1.49 1.22 3ag1U1 ILE 85 HG13 0.08 -0.05 -0.58 -0.04 1.21 0.62 3ag1U1 ILE 85 HG23 -0.09 -0.01 -0.10 -0.04 0.93 0.69 3ag1U1 ILE 85 HD13 -0.28 0.00 -0.12 -0.04 0.88 0.44