============================================================================= 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 74.908 308.815 149.614 -99.200 -91.000 PHE 10 1.000 79.338 301.942 162.385 -99.200 -91.000 PHE 14 1.000 81.805 311.436 163.292 -99.200 -91.000 TRP 24 1.040 81.296 320.645 163.381 -99.200 -91.000 TRP6 24 1.020 80.773 322.843 162.771 -99.200 -91.000 TYR 27 0.840 78.119 323.154 156.313 -99.200 -91.000 PHE 30 1.000 80.482 320.395 149.280 -99.200 -91.000 HIS 31 0.900 80.272 324.126 152.598 -99.200 -91.000 TRP 49 1.040 81.768 309.971 151.313 -99.200 -91.000 TRP6 49 1.020 80.429 308.112 150.750 -99.200 -91.000 TYR 50 0.840 84.739 314.499 152.444 -99.200 -91.000 TYR 54 0.840 76.393 319.406 153.183 -99.200 -91.000 TRP 62 1.040 70.739 321.706 162.885 -99.200 -91.000 TRP6 62 1.020 71.996 319.935 163.898 -99.200 -91.000 TRP 66 1.040 76.018 325.114 160.798 -99.200 -91.000 TRP6 66 1.020 76.062 322.746 160.634 -99.200 -91.000 PHE 75 1.000 81.004 327.213 159.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ag3H1 LYS 7 HA 0.01 -0.06 0.21 -0.75 4.32 3.72 3ag3H1 LYS 7 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 3ag3H1 LYS 7 HB3 0.00 0.02 0.02 -0.04 1.79 1.80 3ag3H1 LYS 7 HG2 0.00 0.02 0.01 -0.04 1.46 1.45 3ag3H1 LYS 7 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3ag3H1 LYS 7 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3ag3H1 LYS 7 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3ag3H1 LYS 7 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3ag3H1 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3ag3H1 ILE 8 H 0.01 0.11 0.08 -0.55 8.25 7.89 3ag3H1 ILE 8 HA 0.00 0.02 0.28 -0.75 4.18 3.73 3ag3H1 ILE 8 HB -0.03 -0.05 -0.22 -0.04 1.89 1.55 3ag3H1 ILE 8 HG12 -0.07 -0.01 0.06 -0.04 1.49 1.42 3ag3H1 ILE 8 HG13 -0.03 0.03 0.10 -0.04 1.21 1.26 3ag3H1 ILE 8 HG23 -0.07 0.06 0.10 -0.04 0.93 0.99 3ag3H1 ILE 8 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 3ag3H1 LYS 9 H 0.04 0.05 -0.20 -0.55 8.42 7.76 3ag3H1 LYS 9 HA 0.15 0.15 0.37 -0.75 4.32 4.24 3ag3H1 LYS 9 HB2 0.07 0.11 -0.03 -0.04 1.87 1.98 3ag3H1 LYS 9 HB3 0.06 0.03 0.07 -0.04 1.79 1.91 3ag3H1 LYS 9 HG2 0.06 0.09 0.07 -0.04 1.46 1.65 3ag3H1 LYS 9 HG3 0.12 -0.33 0.27 -0.04 1.46 1.48 3ag3H1 LYS 9 HD2 0.17 -0.07 0.03 -0.04 1.69 1.78 3ag3H1 LYS 9 HD3 0.18 0.09 -0.04 -0.04 1.68 1.86 3ag3H1 LYS 9 HE2 0.04 0.05 -0.02 -0.04 2.99 3.01 3ag3H1 LYS 9 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3ag3H1 ASN 10 H 0.09 0.09 0.10 -0.55 8.53 8.26 3ag3H1 ASN 10 HA 0.07 0.03 0.31 -0.75 4.76 4.41 3ag3H1 ASN 10 HB2 0.06 0.76 0.95 -0.04 2.88 4.61 3ag3H1 ASN 10 HB3 0.05 -0.04 0.25 -0.04 2.79 3.01 3ag3H1 ASN 10 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 3ag3H1 ASN 10 HD22 0.03 0.06 0.01 -0.04 7.74 7.80 3ag3H1 TYR 11 H 0.23 -0.05 0.01 -0.55 8.29 7.92 3ag3H1 TYR 11 HA 0.10 0.05 0.26 -0.75 4.56 4.21 3ag3H1 TYR 11 HB2 0.05 -0.04 0.04 -0.04 3.06 3.07 3ag3H1 TYR 11 HB3 -0.01 -0.00 0.01 -0.04 2.98 2.94 3ag3H1 TYR 11 HD2 -0.04 0.02 -0.21 -0.04 7.15 6.88 3ag3H1 TYR 11 HE2 -0.54 0.02 -0.17 -0.04 6.85 6.12 3ag3H1 GLN 12 H -0.38 0.09 0.15 -0.55 8.47 7.79 3ag3H1 GLN 12 HA -0.08 0.25 1.02 -0.75 4.36 4.80 3ag3H1 GLN 12 HB2 -0.14 -0.06 0.19 -0.04 2.15 2.10 3ag3H1 GLN 12 HB3 -0.10 -0.02 0.04 -0.04 2.02 1.90 3ag3H1 GLN 12 HG2 -0.03 0.04 0.01 -0.04 2.40 2.37 3ag3H1 GLN 12 HG3 -0.04 0.10 -0.06 -0.04 2.39 2.36 3ag3H1 GLN 12 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.88 3ag3H1 GLN 12 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 3ag3H1 THR 13 H -0.44 0.22 0.20 -0.55 8.28 7.71 3ag3H1 THR 13 HA -0.35 0.17 0.58 -0.75 4.39 4.04 3ag3H1 THR 13 HB -0.12 0.06 -0.16 -0.04 4.32 4.06 3ag3H1 THR 13 HG23 -0.08 0.03 -0.14 -0.04 1.22 0.99 3ag3H1 ALA 14 H -0.07 0.14 0.09 -0.55 8.40 8.01 3ag3H1 ALA 14 HA -0.06 0.09 0.59 -0.75 4.34 4.21 3ag3H1 ALA 14 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3ag3H1 PRO 15 HA 0.11 0.05 0.44 -0.51 4.44 4.53 3ag3H1 PRO 15 HB2 0.20 0.09 0.03 -0.04 2.28 2.56 3ag3H1 PRO 15 HB3 0.17 -0.00 0.11 -0.04 2.02 2.26 3ag3H1 PRO 15 HG2 0.33 0.06 -0.04 -0.04 2.03 2.34 3ag3H1 PRO 15 HG3 0.42 0.01 0.06 -0.04 2.03 2.48 3ag3H1 PRO 15 HD2 0.30 0.00 0.20 -0.04 3.68 4.15 3ag3H1 PRO 15 HD3 0.28 0.16 0.24 -0.04 3.65 4.30 3ag3H1 PHE 16 H 0.27 0.05 0.13 -0.55 8.34 8.24 3ag3H1 PHE 16 HA 0.10 0.07 0.40 -0.75 4.62 4.43 3ag3H1 PHE 16 HB2 0.06 0.03 0.12 -0.04 3.15 3.31 3ag3H1 PHE 16 HB3 0.06 -0.03 0.10 -0.04 3.06 3.15 3ag3H1 PHE 16 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 3ag3H1 PHE 16 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 3ag3H1 PHE 16 HZ 0.04 0.01 -0.07 -0.04 7.32 7.27 3ag3H1 ASP 17 H -0.56 0.28 0.08 -0.55 8.40 7.65 3ag3H1 ASP 17 HA -0.16 0.14 0.76 -0.75 4.63 4.62 3ag3H1 ASP 17 HB2 0.13 0.19 -0.06 -0.04 2.71 2.93 3ag3H1 ASP 17 HB3 0.16 -0.01 0.14 -0.04 2.70 2.95 3ag3H1 SER 18 H -0.25 0.22 0.04 -0.55 8.46 7.93 3ag3H1 SER 18 HA -0.34 0.09 0.21 -0.75 4.49 3.70 3ag3H1 SER 18 HB2 0.06 0.04 0.05 -0.04 3.95 4.07 3ag3H1 SER 18 HB3 0.16 0.03 0.05 -0.04 3.93 4.13 3ag3H1 ARG 19 H -0.26 0.01 -0.36 -0.55 8.46 7.29 3ag3H1 ARG 19 HA -0.29 0.11 0.54 -0.75 4.34 3.95 3ag3H1 ARG 19 HB2 -1.11 -0.01 -0.07 -0.04 1.90 0.68 3ag3H1 ARG 19 HB3 -0.95 0.01 0.03 -0.04 1.80 0.84 3ag3H1 ARG 19 HG2 -0.21 0.03 0.01 -0.04 1.67 1.46 3ag3H1 ARG 19 HG3 -0.20 -0.06 0.00 -0.04 1.67 1.37 3ag3H1 ARG 19 HD2 -0.26 0.01 -0.02 -0.04 3.22 2.91 3ag3H1 ARG 19 HD3 -0.08 0.02 -0.01 -0.04 3.22 3.10 3ag3H1 PHE 20 H -0.19 0.55 -0.37 -0.55 8.34 7.77 3ag3H1 PHE 20 HA 0.03 0.12 0.75 -0.75 4.62 4.76 3ag3H1 PHE 20 HB2 -0.01 0.04 0.19 -0.04 3.15 3.33 3ag3H1 PHE 20 HB3 0.05 -0.04 0.10 -0.04 3.06 3.13 3ag3H1 PHE 20 HD2 0.05 0.04 -0.06 -0.04 7.28 7.28 3ag3H1 PHE 20 HE2 0.10 0.02 -0.10 -0.04 7.38 7.36 3ag3H1 PHE 20 HZ 0.10 0.02 -0.09 -0.04 7.32 7.31 3ag3H1 PRO 21 HA 0.24 0.12 0.44 -0.51 4.44 4.73 3ag3H1 PRO 21 HB2 0.22 -0.01 0.02 -0.04 2.28 2.46 3ag3H1 PRO 21 HB3 0.27 0.01 0.04 -0.04 2.02 2.30 3ag3H1 PRO 21 HG2 0.10 -0.03 -0.05 -0.04 2.03 2.01 3ag3H1 PRO 21 HG3 0.08 0.11 0.01 -0.04 2.03 2.19 3ag3H1 PRO 21 HD2 0.10 0.03 0.05 -0.04 3.68 3.82 3ag3H1 PRO 21 HD3 -0.00 0.25 -0.47 -0.04 3.65 3.38 3ag3H1 ASN 22 H 0.15 0.06 -0.28 -0.55 8.53 7.92 3ag3H1 ASN 22 HA 0.11 0.28 0.91 -0.75 4.76 5.31 3ag3H1 ASN 22 HB2 0.10 0.02 0.03 -0.04 2.88 3.00 3ag3H1 ASN 22 HB3 0.08 -0.18 0.17 -0.04 2.79 2.82 3ag3H1 ASN 22 HD21 0.07 0.04 -0.03 -0.04 7.03 7.07 3ag3H1 ASN 22 HD22 0.09 -0.00 0.00 -0.04 7.74 7.78 3ag3H1 GLN 23 H 0.07 0.10 0.14 -0.55 8.47 8.23 3ag3H1 GLN 23 HA 0.07 0.13 0.22 -0.75 4.36 4.02 3ag3H1 GLN 23 HB2 0.05 -0.04 0.16 -0.04 2.15 2.28 3ag3H1 GLN 23 HB3 0.05 0.01 0.00 -0.04 2.02 2.04 3ag3H1 GLN 23 HG2 0.05 0.05 0.02 -0.04 2.40 2.47 3ag3H1 GLN 23 HG3 0.04 0.00 0.05 -0.04 2.39 2.45 3ag3H1 GLN 23 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 3ag3H1 GLN 23 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 3ag3H1 ASN 24 H 0.07 0.04 -0.07 -0.55 8.53 8.03 3ag3H1 ASN 24 HA 0.07 0.13 0.76 -0.75 4.76 4.97 3ag3H1 ASN 24 HB2 0.06 0.04 0.11 -0.04 2.88 3.05 3ag3H1 ASN 24 HB3 0.08 0.01 0.15 -0.04 2.79 2.99 3ag3H1 ASN 24 HD21 0.06 0.03 0.01 -0.04 7.03 7.09 3ag3H1 ASN 24 HD22 0.05 0.05 0.02 -0.04 7.74 7.83 3ag3H1 GLN 25 H 0.07 0.23 0.22 -0.55 8.47 8.44 3ag3H1 GLN 25 HA 0.04 0.17 0.55 -0.75 4.36 4.37 3ag3H1 GLN 25 HB2 0.03 0.05 0.11 -0.04 2.15 2.29 3ag3H1 GLN 25 HB3 0.02 -0.06 0.16 -0.04 2.02 2.10 3ag3H1 GLN 25 HG2 0.06 0.17 -0.19 -0.04 2.40 2.40 3ag3H1 GLN 25 HG3 0.05 0.02 0.00 -0.04 2.39 2.42 3ag3H1 GLN 25 HE21 0.16 0.36 -0.03 -0.04 6.97 7.42 3ag3H1 GLN 25 HE22 0.12 0.57 -0.16 -0.04 7.69 8.17 3ag3H1 THR 26 H 0.12 0.13 -0.22 -0.55 8.28 7.76 3ag3H1 THR 26 HA 0.41 0.10 0.28 -0.75 4.39 4.44 3ag3H1 THR 26 HB 0.12 -0.02 0.05 -0.04 4.32 4.43 3ag3H1 THR 26 HG23 0.13 0.02 -0.10 -0.04 1.22 1.23 3ag3H1 ARG 27 H 0.07 0.14 -0.21 -0.55 8.46 7.91 3ag3H1 ARG 27 HA 0.18 0.08 0.45 -0.75 4.34 4.30 3ag3H1 ARG 27 HB2 0.11 0.02 0.07 -0.04 1.90 2.06 3ag3H1 ARG 27 HB3 0.08 0.06 0.02 -0.04 1.80 1.91 3ag3H1 ARG 27 HG2 0.52 0.07 -0.06 -0.04 1.67 2.16 3ag3H1 ARG 27 HG3 0.25 -0.08 0.04 -0.04 1.67 1.85 3ag3H1 ARG 27 HD2 0.17 -0.03 0.02 -0.04 3.22 3.35 3ag3H1 ARG 27 HD3 0.18 0.03 0.01 -0.04 3.22 3.40 3ag3H1 ASN 28 H -0.35 0.14 -0.31 -0.55 8.53 7.47 3ag3H1 ASN 28 HA -1.11 0.04 0.50 -0.75 4.76 3.44 3ag3H1 ASN 28 HB2 -0.52 -0.01 0.11 -0.04 2.88 2.42 3ag3H1 ASN 28 HB3 -0.14 0.12 0.13 -0.04 2.79 2.86 3ag3H1 ASN 28 HD21 0.15 0.04 -0.01 -0.04 7.03 7.17 3ag3H1 ASN 28 HD22 0.07 0.06 0.04 -0.04 7.74 7.87 3ag3H1 CYS 29 H 0.07 0.47 -0.05 -0.55 8.50 8.44 3ag3H1 CYS 29 HA 0.22 0.04 0.47 -0.75 4.58 4.56 3ag3H1 CYS 29 HB2 0.16 0.06 -0.09 -0.04 2.97 3.05 3ag3H1 CYS 29 HB3 0.36 0.07 0.12 -0.04 2.97 3.49 3ag3H1 TRP 30 H 0.46 0.59 -0.15 -0.55 7.97 8.33 3ag3H1 TRP 30 HA 0.01 0.00 0.41 -0.75 4.62 4.28 3ag3H1 TRP 30 HB2 0.09 0.01 0.10 -0.04 3.23 3.39 3ag3H1 TRP 30 HB3 0.02 0.04 0.21 -0.04 3.23 3.45 3ag3H1 TRP 30 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.15 3ag3H1 TRP 30 HE1 -0.08 0.02 -0.04 -0.04 10.20 10.05 3ag3H1 TRP 30 HE3 -1.51 -0.00 0.01 -0.04 7.59 6.05 3ag3H1 TRP 30 HZ2 -0.27 0.02 -0.04 -0.04 7.44 7.10 3ag3H1 TRP 30 HZ3 -1.54 0.01 -0.02 -0.04 7.13 5.54 3ag3H1 TRP 30 HH2 -0.94 -0.08 -0.03 -0.04 7.19 6.10 3ag3H1 GLN 31 H 0.12 0.65 -0.15 -0.55 8.47 8.54 3ag3H1 GLN 31 HA -0.17 0.00 0.21 -0.75 4.36 3.64 3ag3H1 GLN 31 HB2 0.22 0.07 0.12 -0.04 2.15 2.52 3ag3H1 GLN 31 HB3 0.13 0.05 0.14 -0.04 2.02 2.29 3ag3H1 GLN 31 HG2 0.32 -0.01 -0.02 -0.04 2.40 2.65 3ag3H1 GLN 31 HG3 0.10 -0.04 -0.11 -0.04 2.39 2.30 3ag3H1 GLN 31 HE21 0.09 0.00 0.00 -0.04 6.97 7.02 3ag3H1 GLN 31 HE22 0.25 0.03 0.01 -0.04 7.69 7.94 3ag3H1 ASN 32 H 0.11 0.52 -0.23 -0.55 8.53 8.38 3ag3H1 ASN 32 HA 0.09 -0.03 0.40 -0.75 4.76 4.46 3ag3H1 ASN 32 HB2 0.21 0.18 0.13 -0.04 2.88 3.36 3ag3H1 ASN 32 HB3 0.26 -0.01 0.12 -0.04 2.79 3.12 3ag3H1 ASN 32 HD21 0.26 -0.06 -0.02 -0.04 7.03 7.17 3ag3H1 ASN 32 HD22 0.13 0.47 0.07 -0.04 7.74 8.37 3ag3H1 TYR 33 H 0.20 0.55 -0.13 -0.55 8.29 8.35 3ag3H1 TYR 33 HA -0.37 0.01 0.43 -0.75 4.56 3.87 3ag3H1 TYR 33 HB2 0.07 0.05 0.11 -0.04 3.06 3.25 3ag3H1 TYR 33 HB3 -0.21 0.10 0.18 -0.04 2.98 3.01 3ag3H1 TYR 33 HD2 -0.67 0.02 -0.12 -0.04 7.15 6.34 3ag3H1 TYR 33 HE2 -0.28 0.01 -0.06 -0.04 6.85 6.48 3ag3H1 LEU 34 H -0.29 0.63 -0.05 -0.55 8.37 8.11 3ag3H1 LEU 34 HA -0.32 -0.01 0.41 -0.75 4.35 3.68 3ag3H1 LEU 34 HB2 -0.42 0.15 0.19 -0.04 1.64 1.51 3ag3H1 LEU 34 HB3 -0.34 0.00 -0.02 -0.04 1.64 1.24 3ag3H1 LEU 34 HG -1.43 0.07 0.04 -0.04 1.64 0.27 3ag3H1 LEU 34 HD13 -0.93 -0.02 -0.05 -0.04 0.93 -0.11 3ag3H1 LEU 34 HD23 -0.47 0.00 -0.09 -0.04 0.89 0.29 3ag3H1 ASP 35 H -0.23 0.83 0.04 -0.55 8.40 8.50 3ag3H1 ASP 35 HA -0.32 -0.01 0.51 -0.75 4.63 4.05 3ag3H1 ASP 35 HB2 -0.53 0.04 0.17 -0.04 2.71 2.35 3ag3H1 ASP 35 HB3 -1.61 -0.07 0.02 -0.04 2.70 1.00 3ag3H1 PHE 36 H -0.02 0.72 -0.17 -0.55 8.34 8.32 3ag3H1 PHE 36 HA 0.00 -0.00 0.62 -0.75 4.62 4.49 3ag3H1 PHE 36 HB2 0.15 -0.04 -0.12 -0.04 3.15 3.09 3ag3H1 PHE 36 HB3 -0.30 0.15 0.11 -0.04 3.06 2.98 3ag3H1 PHE 36 HD2 -0.58 0.09 -0.06 -0.04 7.28 6.69 3ag3H1 PHE 36 HE2 -0.15 -0.01 -0.11 -0.04 7.38 7.07 3ag3H1 PHE 36 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 3ag3H1 HIS 37 H -0.29 0.63 -0.03 -0.55 8.41 8.18 3ag3H1 HIS 37 HA -0.55 0.02 0.50 -0.75 4.63 3.85 3ag3H1 HIS 37 HB2 -0.49 0.14 0.14 -0.04 3.26 3.01 3ag3H1 HIS 37 HB3 -0.35 -0.04 0.03 -0.04 3.20 2.79 3ag3H1 HIS 37 HD2 -0.20 -0.02 0.00 -0.04 6.97 6.71 3ag3H1 HIS 37 HE1 -0.57 -0.02 -0.03 -0.04 7.75 7.08 3ag3H1 ARG 38 H -0.22 0.59 -0.17 -0.55 8.46 8.11 3ag3H1 ARG 38 HA -0.13 0.04 0.38 -0.75 4.34 3.88 3ag3H1 ARG 38 HB2 -0.18 0.06 0.20 -0.04 1.90 1.95 3ag3H1 ARG 38 HB3 -0.11 -0.05 0.04 -0.04 1.80 1.64 3ag3H1 ARG 38 HG2 -0.10 0.06 0.05 -0.04 1.67 1.63 3ag3H1 ARG 38 HG3 -0.15 -0.01 0.07 -0.04 1.67 1.55 3ag3H1 ARG 38 HD2 -0.17 -0.06 -0.22 -0.04 3.22 2.72 3ag3H1 ARG 38 HD3 -0.11 -0.06 -0.02 -0.04 3.22 2.99 3ag3H1 CYS 39 H -0.20 0.58 -0.08 -0.55 8.50 8.26 3ag3H1 CYS 39 HA -0.07 -0.01 0.26 -0.75 4.58 4.01 3ag3H1 CYS 39 HB2 0.04 0.02 0.15 -0.04 2.97 3.13 3ag3H1 CYS 39 HB3 -0.07 0.15 0.25 -0.04 2.97 3.26 3ag3H1 GLU 40 H -0.44 0.70 -0.11 -0.55 8.60 8.20 3ag3H1 GLU 40 HA -0.21 -0.08 0.52 -0.75 4.29 3.76 3ag3H1 GLU 40 HB2 -0.70 -0.06 0.12 -0.04 2.09 1.40 3ag3H1 GLU 40 HB3 -0.71 0.14 0.18 -0.04 1.99 1.56 3ag3H1 GLU 40 HG2 -0.18 0.07 -0.21 -0.04 2.34 1.98 3ag3H1 GLU 40 HG3 -0.16 -0.12 0.04 -0.04 2.34 2.06 3ag3H1 LYS 41 H -0.18 0.52 -0.36 -0.55 8.42 7.84 3ag3H1 LYS 41 HA -0.08 -0.03 0.46 -0.75 4.32 3.91 3ag3H1 LYS 41 HB2 -0.10 0.18 0.21 -0.04 1.87 2.12 3ag3H1 LYS 41 HB3 -0.08 0.08 0.18 -0.04 1.79 1.92 3ag3H1 LYS 41 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.31 3ag3H1 LYS 41 HG3 -0.06 -0.03 0.04 -0.04 1.46 1.36 3ag3H1 LYS 41 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 3ag3H1 LYS 41 HD3 -0.05 0.02 -0.05 -0.04 1.68 1.57 3ag3H1 LYS 41 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3ag3H1 LYS 41 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 3ag3H1 ALA 42 H -0.08 0.76 0.08 -0.55 8.40 8.61 3ag3H1 ALA 42 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 3ag3H1 ALA 42 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 3ag3H1 MET 43 H -0.06 0.66 -0.25 -0.55 8.47 8.27 3ag3H1 MET 43 HA -0.02 -0.01 0.31 -0.75 4.52 4.04 3ag3H1 MET 43 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 3ag3H1 MET 43 HB3 -0.02 -0.17 -0.41 -0.04 2.03 1.38 3ag3H1 MET 43 HG2 -0.03 0.32 -0.04 -0.04 2.63 2.84 3ag3H1 MET 43 HG3 -0.01 -0.05 -0.22 -0.04 2.56 2.24 3ag3H1 MET 43 HE3 -0.00 0.06 -0.01 -0.04 2.10 2.11 3ag3H1 THR 44 H -0.05 0.48 0.04 -0.55 8.28 8.19 3ag3H1 THR 44 HA -0.02 -0.05 0.32 -0.75 4.39 3.88 3ag3H1 THR 44 HB -0.04 0.05 0.11 -0.04 4.32 4.40 3ag3H1 THR 44 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3ag3H1 ALA 45 H -0.04 0.54 -0.20 -0.55 8.40 8.16 3ag3H1 ALA 45 HA -0.02 -0.01 0.54 -0.75 4.34 4.09 3ag3H1 ALA 45 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 3ag3H1 LYS 46 H -0.02 0.47 0.07 -0.55 8.42 8.38 3ag3H1 LYS 46 HA -0.01 -0.05 0.00 -0.75 4.32 3.51 3ag3H1 LYS 46 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 3ag3H1 LYS 46 HB3 -0.01 -0.06 0.14 -0.04 1.79 1.82 3ag3H1 LYS 46 HG2 -0.02 0.02 0.14 -0.04 1.46 1.55 3ag3H1 LYS 46 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.40 3ag3H1 LYS 46 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.66 3ag3H1 LYS 46 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 3ag3H1 LYS 46 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3ag3H1 LYS 46 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 3ag3H1 GLY 47 H -0.01 1.00 -0.30 -0.55 8.43 8.57 3ag3H1 GLY 47 HA2 -0.01 0.04 0.38 -0.51 4.01 3.91 3ag3H1 GLY 47 HA3 -0.01 -0.10 0.49 -0.51 4.01 3.88 3ag3H1 GLY 48 H -0.01 0.35 -0.25 -0.55 8.43 7.96 3ag3H1 GLY 48 HA2 -0.00 0.15 0.43 -0.51 4.01 4.08 3ag3H1 GLY 48 HA3 -0.01 -0.04 0.29 -0.51 4.01 3.74 3ag3H1 ASP 49 H -0.00 0.20 0.07 -0.55 8.40 8.12 3ag3H1 ASP 49 HA -0.00 0.19 0.92 -0.75 4.63 4.99 3ag3H1 ASP 49 HB2 0.00 0.14 -0.19 -0.04 2.71 2.62 3ag3H1 ASP 49 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 3ag3H1 VAL 50 H 0.00 0.25 0.13 -0.55 8.24 8.08 3ag3H1 VAL 50 HA -0.01 0.09 0.30 -0.75 4.13 3.76 3ag3H1 VAL 50 HB 0.03 0.01 0.10 -0.04 2.12 2.21 3ag3H1 VAL 50 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 3ag3H1 VAL 50 HG23 -0.03 0.04 0.08 -0.04 0.95 1.00 3ag3H1 SER 51 H 0.03 0.10 -0.18 -0.55 8.46 7.86 3ag3H1 SER 51 HA 0.04 0.04 0.47 -0.75 4.49 4.28 3ag3H1 SER 51 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 3ag3H1 SER 51 HB3 0.02 -0.02 0.05 -0.04 3.93 3.93 3ag3H1 VAL 52 H 0.03 0.48 -0.33 -0.55 8.24 7.87 3ag3H1 VAL 52 HA 0.03 0.13 0.50 -0.75 4.13 4.03 3ag3H1 VAL 52 HB 0.03 -0.02 0.08 -0.04 2.12 2.17 3ag3H1 VAL 52 HG13 0.01 0.00 0.04 -0.04 0.97 0.98 3ag3H1 VAL 52 HG23 0.03 0.08 -0.11 -0.04 0.95 0.90 3ag3H1 CYS 53 H 0.08 0.76 -0.14 -0.55 8.50 8.65 3ag3H1 CYS 53 HA 0.22 0.09 0.62 -0.75 4.58 4.75 3ag3H1 CYS 53 HB2 0.19 0.14 0.05 -0.04 2.97 3.31 3ag3H1 CYS 53 HB3 0.16 -0.04 0.13 -0.04 2.97 3.18 3ag3H1 GLU 54 H 0.10 0.37 -0.34 -0.55 8.60 8.19 3ag3H1 GLU 54 HA 0.04 0.00 0.35 -0.75 4.29 3.93 3ag3H1 GLU 54 HB2 0.04 0.14 0.16 -0.04 2.09 2.38 3ag3H1 GLU 54 HB3 0.05 0.05 0.02 -0.04 1.99 2.06 3ag3H1 GLU 54 HG2 -0.03 0.04 -0.02 -0.04 2.34 2.29 3ag3H1 GLU 54 HG3 -0.09 -0.05 -0.17 -0.04 2.34 1.99 3ag3H1 TRP 55 H 0.16 0.24 -0.22 -0.55 7.97 7.59 3ag3H1 TRP 55 HA -0.16 0.07 0.41 -0.75 4.62 4.18 3ag3H1 TRP 55 HB2 -0.16 0.08 0.08 -0.04 3.23 3.19 3ag3H1 TRP 55 HB3 -0.44 0.01 0.06 -0.04 3.23 2.82 3ag3H1 TRP 55 HD1 -0.41 -0.01 -0.18 -0.04 7.22 6.58 3ag3H1 TRP 55 HE1 0.08 0.00 -0.05 -0.04 10.20 10.20 3ag3H1 TRP 55 HE3 -0.01 -0.00 -0.00 -0.04 7.59 7.53 3ag3H1 TRP 55 HZ2 0.10 0.03 0.02 -0.04 7.44 7.56 3ag3H1 TRP 55 HZ3 0.23 0.02 -0.03 -0.04 7.13 7.31 3ag3H1 TRP 55 HH2 0.12 0.04 0.03 -0.04 7.19 7.33 3ag3H1 TYR 56 H -0.00 0.28 -0.18 -0.55 8.29 7.84 3ag3H1 TYR 56 HA 0.02 0.01 0.40 -0.75 4.56 4.24 3ag3H1 TYR 56 HB2 0.31 0.15 0.09 -0.04 3.06 3.56 3ag3H1 TYR 56 HB3 0.22 0.08 0.07 -0.04 2.98 3.32 3ag3H1 TYR 56 HD2 0.23 0.02 -0.00 -0.04 7.15 7.35 3ag3H1 TYR 56 HE2 0.17 0.02 -0.01 -0.04 6.85 6.99 3ag3H1 ARG 57 H 0.04 0.37 -0.21 -0.55 8.46 8.11 3ag3H1 ARG 57 HA -0.61 0.02 0.42 -0.75 4.34 3.42 3ag3H1 ARG 57 HB2 -0.53 0.01 0.04 -0.04 1.90 1.38 3ag3H1 ARG 57 HB3 -0.39 0.10 0.02 -0.04 1.80 1.49 3ag3H1 ARG 57 HG2 -0.72 -0.02 -0.05 -0.04 1.67 0.84 3ag3H1 ARG 57 HG3 -1.46 -0.02 0.01 -0.04 1.67 0.16 3ag3H1 ARG 57 HD2 -0.30 -0.00 -0.05 -0.04 3.22 2.82 3ag3H1 ARG 57 HD3 -0.28 -0.02 -0.06 -0.04 3.22 2.82 3ag3H1 ARG 58 H -0.42 0.53 -0.17 -0.55 8.46 7.85 3ag3H1 ARG 58 HA -0.53 0.04 0.29 -0.75 4.34 3.38 3ag3H1 ARG 58 HB2 -1.08 0.07 0.09 -0.04 1.90 0.94 3ag3H1 ARG 58 HB3 -1.69 -0.03 -0.08 -0.04 1.80 -0.04 3ag3H1 ARG 58 HG2 -0.40 0.16 0.00 -0.04 1.67 1.39 3ag3H1 ARG 58 HG3 -0.60 -0.05 -0.05 -0.04 1.67 0.93 3ag3H1 ARG 58 HD2 -0.39 -0.02 -0.09 -0.04 3.22 2.67 3ag3H1 ARG 58 HD3 -0.28 -0.02 -0.05 -0.04 3.22 2.84 3ag3H1 VAL 59 H -0.55 0.55 -0.10 -0.55 8.24 7.59 3ag3H1 VAL 59 HA -0.16 0.00 0.45 -0.75 4.13 3.67 3ag3H1 VAL 59 HB -0.21 0.05 0.15 -0.04 2.12 2.07 3ag3H1 VAL 59 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.87 3ag3H1 VAL 59 HG23 -0.84 0.01 0.04 -0.04 0.95 0.11 3ag3H1 TYR 60 H -0.00 0.63 -0.11 -0.55 8.29 8.26 3ag3H1 TYR 60 HA 0.07 0.02 0.45 -0.75 4.56 4.35 3ag3H1 TYR 60 HB2 0.27 0.00 0.07 -0.04 3.06 3.36 3ag3H1 TYR 60 HB3 0.11 0.05 -0.09 -0.04 2.98 3.01 3ag3H1 TYR 60 HD2 0.09 0.03 -0.23 -0.04 7.15 7.00 3ag3H1 TYR 60 HE2 -0.30 -0.05 -0.05 -0.04 6.85 6.41 3ag3H1 LYS 61 H -0.71 0.54 -0.17 -0.55 8.42 7.53 3ag3H1 LYS 61 HA -0.22 0.03 0.59 -0.75 4.32 3.96 3ag3H1 LYS 61 HB2 -0.44 0.12 0.12 -0.04 1.87 1.63 3ag3H1 LYS 61 HB3 -0.24 -0.04 -0.08 -0.04 1.79 1.39 3ag3H1 LYS 61 HG2 -0.89 -0.07 0.01 -0.04 1.46 0.47 3ag3H1 LYS 61 HG3 -0.53 -0.02 0.01 -0.04 1.46 0.87 3ag3H1 LYS 61 HD2 -0.17 0.00 -0.01 -0.04 1.69 1.48 3ag3H1 LYS 61 HD3 -0.12 0.01 0.04 -0.04 1.68 1.57 3ag3H1 LYS 61 HE2 -0.11 -0.00 -0.02 -0.04 2.99 2.82 3ag3H1 LYS 61 HE3 -0.04 -0.02 -0.01 -0.04 2.99 2.88 3ag3H1 SER 62 H -0.13 0.50 -0.19 -0.55 8.46 8.09 3ag3H1 SER 62 HA -0.04 0.02 0.48 -0.75 4.49 4.20 3ag3H1 SER 62 HB2 0.02 0.08 0.14 -0.04 3.95 4.14 3ag3H1 SER 62 HB3 0.01 -0.09 0.02 -0.04 3.93 3.83 3ag3H1 LEU 63 H 0.01 0.30 -0.22 -0.55 8.37 7.92 3ag3H1 LEU 63 HA -0.03 0.08 0.47 -0.75 4.35 4.12 3ag3H1 LEU 63 HB2 0.08 -0.00 0.05 -0.04 1.64 1.72 3ag3H1 LEU 63 HB3 0.02 -0.11 -0.00 -0.04 1.64 1.50 3ag3H1 LEU 63 HG 0.02 0.13 0.04 -0.04 1.64 1.79 3ag3H1 LEU 63 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 3ag3H1 LEU 63 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 3ag3H1 CYS 64 H 0.08 0.70 0.05 -0.55 8.50 8.79 3ag3H1 CYS 64 HA -0.15 0.03 0.41 -0.75 4.58 4.12 3ag3H1 CYS 64 HB2 0.25 0.08 0.07 -0.04 2.97 3.32 3ag3H1 CYS 64 HB3 0.08 -0.09 -0.03 -0.04 2.97 2.90 3ag3H1 PRO 65 HA -0.31 0.11 0.48 -0.51 4.44 4.21 3ag3H1 PRO 65 HB2 -1.15 -0.22 0.13 -0.04 2.28 1.00 3ag3H1 PRO 65 HB3 -0.54 0.04 0.14 -0.04 2.02 1.62 3ag3H1 PRO 65 HG2 -2.01 0.01 0.12 -0.04 2.03 0.11 3ag3H1 PRO 65 HG3 -0.74 0.13 0.13 -0.04 2.03 1.52 3ag3H1 PRO 65 HD2 -1.41 0.00 0.24 -0.04 3.68 2.47 3ag3H1 PRO 65 HD3 -0.75 0.36 0.33 -0.04 3.65 3.55 3ag3H1 ILE 66 H -0.13 0.20 0.22 -0.55 8.25 8.00 3ag3H1 ILE 66 HA -0.02 0.16 0.51 -0.75 4.18 4.08 3ag3H1 ILE 66 HB -0.05 -0.03 0.13 -0.04 1.89 1.90 3ag3H1 ILE 66 HG12 -0.02 0.06 0.10 -0.04 1.49 1.58 3ag3H1 ILE 66 HG13 -0.06 0.05 0.16 -0.04 1.21 1.31 3ag3H1 ILE 66 HG23 -0.00 0.00 -0.13 -0.04 0.93 0.76 3ag3H1 ILE 66 HD13 -0.03 0.01 0.04 -0.04 0.88 0.86 3ag3H1 SER 67 H -0.07 0.10 -0.19 -0.55 8.46 7.75 3ag3H1 SER 67 HA -0.00 0.10 0.37 -0.75 4.49 4.21 3ag3H1 SER 67 HB2 0.04 0.05 -0.01 -0.04 3.95 3.98 3ag3H1 SER 67 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 3ag3H1 TRP 68 H 0.01 0.13 -0.31 -0.55 7.97 7.25 3ag3H1 TRP 68 HA -0.73 0.06 0.56 -0.75 4.62 3.75 3ag3H1 TRP 68 HB2 -0.51 0.22 0.10 -0.04 3.23 3.00 3ag3H1 TRP 68 HB3 -1.58 0.00 -0.05 -0.04 3.23 1.56 3ag3H1 TRP 68 HD1 -0.25 -0.11 -0.11 -0.04 7.22 6.71 3ag3H1 TRP 68 HE1 -0.12 0.01 0.01 -0.04 10.20 10.06 3ag3H1 TRP 68 HE3 -0.14 0.02 -0.00 -0.04 7.59 7.42 3ag3H1 TRP 68 HZ2 -0.05 0.01 0.03 -0.04 7.44 7.38 3ag3H1 TRP 68 HZ3 0.13 -0.01 0.07 -0.04 7.13 7.27 3ag3H1 TRP 68 HH2 0.00 -0.07 0.03 -0.04 7.19 7.12 3ag3H1 VAL 69 H -0.09 0.52 -0.14 -0.55 8.24 7.98 3ag3H1 VAL 69 HA 0.07 0.01 0.34 -0.75 4.13 3.79 3ag3H1 VAL 69 HB 0.12 0.11 0.13 -0.04 2.12 2.44 3ag3H1 VAL 69 HG13 0.42 -0.01 -0.13 -0.04 0.97 1.21 3ag3H1 VAL 69 HG23 0.31 0.03 -0.05 -0.04 0.95 1.20 3ag3H1 SER 70 H 0.01 0.58 -0.16 -0.55 8.46 8.35 3ag3H1 SER 70 HA 0.10 0.01 0.47 -0.75 4.49 4.32 3ag3H1 SER 70 HB2 0.05 -0.00 0.08 -0.04 3.95 4.03 3ag3H1 SER 70 HB3 0.02 0.08 0.18 -0.04 3.93 4.17 3ag3H1 THR 71 H -0.06 0.51 -0.20 -0.55 8.28 7.98 3ag3H1 THR 71 HA 0.04 0.02 0.51 -0.75 4.39 4.21 3ag3H1 THR 71 HB -0.25 0.05 0.18 -0.04 4.32 4.25 3ag3H1 THR 71 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 3ag3H1 TRP 72 H 0.02 0.72 -0.12 -0.55 7.97 8.03 3ag3H1 TRP 72 HA 0.21 -0.00 0.34 -0.75 4.62 4.41 3ag3H1 TRP 72 HB2 -0.23 0.11 0.18 -0.04 3.23 3.24 3ag3H1 TRP 72 HB3 -0.05 -0.06 0.01 -0.04 3.23 3.08 3ag3H1 TRP 72 HD1 0.12 -0.02 -0.07 -0.04 7.22 7.21 3ag3H1 TRP 72 HE1 -0.19 -0.01 -0.01 -0.04 10.20 9.94 3ag3H1 TRP 72 HE3 -1.27 0.02 -0.10 -0.04 7.59 6.20 3ag3H1 TRP 72 HZ2 -0.24 -0.02 -0.02 -0.04 7.44 7.12 3ag3H1 TRP 72 HZ3 0.05 0.04 -0.14 -0.04 7.13 7.04 3ag3H1 TRP 72 HH2 0.50 -0.02 -0.09 -0.04 7.19 7.54 3ag3H1 ASP 73 H 0.26 0.67 -0.11 -0.55 8.40 8.67 3ag3H1 ASP 73 HA 0.08 -0.01 0.42 -0.75 4.63 4.36 3ag3H1 ASP 73 HB2 0.14 0.11 0.15 -0.04 2.71 3.06 3ag3H1 ASP 73 HB3 0.11 -0.04 0.00 -0.04 2.70 2.73 3ag3H1 ASP 74 H 0.12 0.62 -0.17 -0.55 8.40 8.42 3ag3H1 ASP 74 HA 0.07 0.02 0.46 -0.75 4.63 4.43 3ag3H1 ASP 74 HB2 0.09 0.10 0.11 -0.04 2.71 2.97 3ag3H1 ASP 74 HB3 0.06 -0.06 -0.05 -0.04 2.70 2.61 3ag3H1 ARG 75 H 0.18 0.53 -0.21 -0.55 8.46 8.41 3ag3H1 ARG 75 HA 0.11 0.05 0.53 -0.75 4.34 4.28 3ag3H1 ARG 75 HB2 0.36 0.09 0.07 -0.04 1.90 2.38 3ag3H1 ARG 75 HB3 0.22 -0.05 -0.37 -0.04 1.80 1.56 3ag3H1 ARG 75 HG2 0.11 -0.03 -0.04 -0.04 1.67 1.67 3ag3H1 ARG 75 HG3 0.14 0.06 0.00 -0.04 1.67 1.83 3ag3H1 ARG 75 HD2 0.27 -0.02 -0.11 -0.04 3.22 3.31 3ag3H1 ARG 75 HD3 0.14 0.06 -0.05 -0.04 3.22 3.32 3ag3H1 ARG 76 H 0.10 0.68 -0.01 -0.55 8.46 8.67 3ag3H1 ARG 76 HA 0.03 -0.02 0.59 -0.75 4.34 4.19 3ag3H1 ARG 76 HB2 -0.13 0.10 0.18 -0.04 1.90 2.01 3ag3H1 ARG 76 HB3 -0.17 -0.01 0.05 -0.04 1.80 1.62 3ag3H1 ARG 76 HG2 -0.64 -0.05 0.02 -0.04 1.67 0.96 3ag3H1 ARG 76 HG3 -0.52 0.18 0.04 -0.04 1.67 1.33 3ag3H1 ARG 76 HD2 -0.58 -0.01 -0.02 -0.04 3.22 2.57 3ag3H1 ARG 76 HD3 -1.03 -0.04 -0.07 -0.04 3.22 2.04 3ag3H1 ALA 77 H 0.03 0.50 -0.17 -0.55 8.40 8.22 3ag3H1 ALA 77 HA 0.01 -0.01 0.29 -0.75 4.34 3.89 3ag3H1 ALA 77 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3ag3H1 GLU 78 H 0.06 0.22 -0.44 -0.55 8.60 7.89 3ag3H1 GLU 78 HA 0.03 0.06 0.47 -0.75 4.29 4.10 3ag3H1 GLU 78 HB2 0.05 0.07 0.11 -0.04 2.09 2.28 3ag3H1 GLU 78 HB3 0.06 -0.10 0.13 -0.04 1.99 2.04 3ag3H1 GLU 78 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 3ag3H1 GLU 78 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 3ag3H1 GLY 79 H 0.05 0.38 -0.29 -0.55 8.43 8.02 3ag3H1 GLY 79 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 3ag3H1 GLY 79 HA3 0.03 0.07 0.62 -0.51 4.01 4.23 3ag3H1 THR 80 H 0.09 0.42 0.02 -0.55 8.28 8.27 3ag3H1 THR 80 HA 0.05 0.24 0.81 -0.75 4.39 4.74 3ag3H1 THR 80 HB 0.04 -0.05 0.15 -0.04 4.32 4.42 3ag3H1 THR 80 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 3ag3H1 PHE 81 H 0.22 0.16 -0.23 -0.55 8.34 7.93 3ag3H1 PHE 81 HA 0.06 0.09 0.53 -0.75 4.62 4.55 3ag3H1 PHE 81 HB2 0.04 -0.05 -0.22 -0.04 3.15 2.88 3ag3H1 PHE 81 HB3 0.00 0.04 0.02 -0.04 3.06 3.09 3ag3H1 PHE 81 HD2 0.02 0.10 -0.05 -0.04 7.28 7.31 3ag3H1 PHE 81 HE2 -0.47 -0.01 -0.15 -0.04 7.38 6.71 3ag3H1 PHE 81 HZ -0.69 -0.01 -0.08 -0.04 7.32 6.49 3ag3H1 PRO 82 HA -0.10 0.19 0.46 -0.51 4.44 4.48 3ag3H1 PRO 82 HB2 -0.14 -0.03 0.03 -0.04 2.28 2.10 3ag3H1 PRO 82 HB3 -0.11 0.06 0.04 -0.04 2.02 1.97 3ag3H1 PRO 82 HG2 -0.34 -0.04 0.01 -0.04 2.03 1.62 3ag3H1 PRO 82 HG3 -0.20 0.02 0.05 -0.04 2.03 1.86 3ag3H1 PRO 82 HD2 -0.65 -0.01 0.20 -0.04 3.68 3.17 3ag3H1 PRO 82 HD3 -0.12 0.30 0.28 -0.04 3.65 4.07 3ag3H1 GLY 83 H -1.15 0.03 -0.17 -0.55 8.43 6.59 3ag3H1 GLY 83 HA2 0.03 0.12 0.70 -0.51 4.01 4.34 3ag3H1 GLY 83 HA3 -0.10 -0.01 0.22 -0.51 4.01 3.61 3ag3H1 LYS 84 H 0.01 0.11 0.09 -0.55 8.42 8.07 3ag3H1 LYS 84 HA 0.04 0.13 0.69 -0.75 4.32 4.42 3ag3H1 LYS 84 HB2 0.01 0.04 0.04 -0.04 1.87 1.91 3ag3H1 LYS 84 HB3 -0.01 -0.03 0.14 -0.04 1.79 1.85 3ag3H1 LYS 84 HG2 -0.02 0.06 -0.24 -0.04 1.46 1.22 3ag3H1 LYS 84 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.39 3ag3H1 LYS 84 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 3ag3H1 LYS 84 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3ag3H1 LYS 84 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3ag3H1 LYS 84 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.92 3ag3H1 ILE 85 H 0.03 0.19 0.02 -0.55 8.25 7.95 3ag3H1 ILE 85 HA -0.07 0.17 0.48 -0.75 4.18 4.01 3ag3H1 ILE 85 HB -0.06 0.06 0.00 -0.04 1.89 1.85 3ag3H1 ILE 85 HG12 -0.15 0.04 -0.10 -0.04 1.49 1.23 3ag3H1 ILE 85 HG13 0.02 -0.03 -0.61 -0.04 1.21 0.55 3ag3H1 ILE 85 HG23 -0.11 -0.00 -0.11 -0.04 0.93 0.66 3ag3H1 ILE 85 HD13 -0.45 -0.01 -0.12 -0.04 0.88 0.26