============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 30 0.840 20.676 -50.238 127.460 -99.200 -91.000 TRP 33 1.040 32.481 -51.497 134.278 -99.200 -91.000 TRP6 33 1.020 32.735 -53.368 135.618 -99.200 -91.000 TYR 34 0.840 28.970 -45.569 139.118 -99.200 -91.000 HIS 47 0.900 28.890 -42.750 130.024 -99.200 -91.000 TYR 48 0.840 25.491 -48.293 125.135 -99.200 -91.000 PHE 60 1.000 40.718 -46.527 135.110 -99.200 -91.000 TYR 69 0.840 27.436 -56.158 130.140 -99.200 -91.000 PHE 71 1.000 37.793 -50.538 134.920 -99.200 -91.000 TYR 84 0.840 38.521 -50.080 140.235 -99.200 -91.000 TYR 85 0.840 31.257 -50.622 145.147 -99.200 -91.000 TYR 89 0.840 18.792 -46.611 133.541 -99.200 -91.000 PHE 96 1.000 25.486 -48.925 142.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy1A1 LEU 1 HA 0.01 -0.00 0.16 -0.75 4.35 3.76 3iy1A1 LEU 1 HB2 0.02 -0.02 -0.05 -0.04 1.64 1.55 3iy1A1 LEU 1 HB3 0.02 -0.09 0.15 -0.04 1.64 1.68 3iy1A1 LEU 1 HG 0.02 -0.01 0.03 -0.04 1.64 1.64 3iy1A1 LEU 1 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 3iy1A1 LEU 1 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 3iy1A1 MET 2 H 0.03 0.20 0.12 -0.55 8.47 8.27 3iy1A1 MET 2 HA 0.03 0.36 0.92 -0.75 4.52 5.08 3iy1A1 MET 2 HB2 0.01 -0.00 -0.46 -0.04 2.15 1.65 3iy1A1 MET 2 HB3 0.04 -0.07 -0.32 -0.04 2.03 1.64 3iy1A1 MET 2 HG2 -0.04 -0.12 -0.24 -0.04 2.63 2.19 3iy1A1 MET 2 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.49 3iy1A1 MET 2 HE3 -0.03 -0.03 -0.26 -0.04 2.10 1.74 3iy1A1 THR 3 H 0.05 0.34 0.33 -0.55 8.28 8.45 3iy1A1 THR 3 HA 0.05 0.12 0.90 -0.75 4.39 4.70 3iy1A1 THR 3 HB 0.05 0.03 0.17 -0.04 4.32 4.53 3iy1A1 THR 3 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.06 3iy1A1 GLN 4 H 0.07 0.20 0.21 -0.55 8.47 8.40 3iy1A1 GLN 4 HA 0.13 0.39 1.15 -0.75 4.36 5.27 3iy1A1 GLN 4 HB2 0.11 -0.20 -0.02 -0.04 2.15 1.99 3iy1A1 GLN 4 HB3 0.09 0.04 0.07 -0.04 2.02 2.17 3iy1A1 GLN 4 HG2 0.14 0.17 -0.27 -0.04 2.40 2.40 3iy1A1 GLN 4 HG3 0.24 0.14 -0.06 -0.04 2.39 2.68 3iy1A1 GLN 4 HE21 0.19 0.18 -0.38 -0.04 6.97 6.92 3iy1A1 GLN 4 HE22 0.24 0.09 -0.22 -0.04 7.69 7.76 3iy1A1 ILE 5 H 0.11 0.58 0.31 -0.55 8.25 8.69 3iy1A1 ILE 5 HA 0.05 0.08 0.69 -0.75 4.18 4.25 3iy1A1 ILE 5 HB 0.04 0.03 0.05 -0.04 1.89 1.97 3iy1A1 ILE 5 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 3iy1A1 ILE 5 HG13 0.04 0.05 -0.30 -0.04 1.21 0.95 3iy1A1 ILE 5 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 3iy1A1 ILE 5 HD13 0.02 -0.03 0.07 -0.04 0.88 0.90 3iy1A1 PRO 6 HA 0.03 0.04 0.42 -0.51 4.44 4.42 3iy1A1 PRO 6 HB2 0.02 0.12 0.11 -0.04 2.28 2.48 3iy1A1 PRO 6 HB3 0.02 -0.03 0.15 -0.04 2.02 2.11 3iy1A1 PRO 6 HG2 0.02 0.01 -0.20 -0.04 2.03 1.82 3iy1A1 PRO 6 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 3iy1A1 PRO 6 HD2 0.03 0.05 0.42 -0.04 3.68 4.13 3iy1A1 PRO 6 HD3 0.02 0.10 0.29 -0.04 3.65 4.03 3iy1A1 PRO 7 HA 0.03 0.29 0.65 -0.51 4.44 4.89 3iy1A1 PRO 7 HB2 0.02 0.01 0.07 -0.04 2.28 2.33 3iy1A1 PRO 7 HB3 0.02 0.05 0.16 -0.04 2.02 2.21 3iy1A1 PRO 7 HG2 0.02 -0.06 0.22 -0.04 2.03 2.16 3iy1A1 PRO 7 HG3 0.02 0.04 0.15 -0.04 2.03 2.20 3iy1A1 PRO 7 HD2 0.02 0.13 0.30 -0.04 3.68 4.09 3iy1A1 PRO 7 HD3 0.02 0.12 0.26 -0.04 3.65 4.01 3iy1A1 SER 8 H 0.02 0.14 0.16 -0.55 8.46 8.22 3iy1A1 SER 8 HA 0.02 0.25 0.93 -0.75 4.49 4.93 3iy1A1 SER 8 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 3iy1A1 SER 8 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3iy1A1 LEU 9 H 0.02 0.46 0.14 -0.55 8.37 8.45 3iy1A1 LEU 9 HA 0.00 0.10 0.78 -0.75 4.35 4.48 3iy1A1 LEU 9 HB2 0.00 0.07 -0.34 -0.04 1.64 1.33 3iy1A1 LEU 9 HB3 0.01 0.01 -0.05 -0.04 1.64 1.56 3iy1A1 LEU 9 HG -0.03 -0.04 -0.19 -0.04 1.64 1.34 3iy1A1 LEU 9 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 3iy1A1 LEU 9 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.66 3iy1A1 SER 10 H 0.00 0.12 0.08 -0.55 8.46 8.12 3iy1A1 SER 10 HA 0.01 0.24 0.82 -0.75 4.49 4.81 3iy1A1 SER 10 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 3iy1A1 SER 10 HB3 0.01 -0.03 0.05 -0.04 3.93 3.92 3iy1A1 ALA 11 H 0.00 0.62 0.40 -0.55 8.40 8.87 3iy1A1 ALA 11 HA -0.01 0.10 0.69 -0.75 4.34 4.36 3iy1A1 ALA 11 HB3 -0.03 0.03 -0.14 -0.04 1.41 1.24 3iy1A1 SER 12 H -0.02 0.15 0.15 -0.55 8.46 8.19 3iy1A1 SER 12 HA -0.01 0.19 0.83 -0.75 4.49 4.76 3iy1A1 SER 12 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.96 3iy1A1 SER 12 HB3 -0.01 0.09 0.06 -0.04 3.93 4.04 3iy1A1 LEU 13 H -0.01 0.17 0.17 -0.55 8.37 8.16 3iy1A1 LEU 13 HA -0.01 0.13 0.35 -0.75 4.35 4.07 3iy1A1 LEU 13 HB2 -0.01 -0.03 0.15 -0.04 1.64 1.72 3iy1A1 LEU 13 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 3iy1A1 LEU 13 HG 0.00 0.02 0.05 -0.04 1.64 1.67 3iy1A1 LEU 13 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 3iy1A1 LEU 13 HD23 0.01 -0.00 -0.19 -0.04 0.89 0.67 3iy1A1 GLY 14 H -0.03 0.65 0.28 -0.55 8.43 8.79 3iy1A1 GLY 14 HA2 -0.03 -0.04 0.38 -0.51 4.01 3.80 3iy1A1 GLY 14 HA3 -0.03 0.11 0.60 -0.51 4.01 4.19 3iy1A1 ASP 15 H -0.03 0.44 -0.55 -0.55 8.40 7.71 3iy1A1 ASP 15 HA -0.04 0.02 0.37 -0.75 4.63 4.22 3iy1A1 ASP 15 HB2 -0.04 0.38 0.13 -0.04 2.71 3.15 3iy1A1 ASP 15 HB3 -0.05 0.16 -0.01 -0.04 2.70 2.77 3iy1A1 LYS 16 H -0.06 0.07 0.24 -0.55 8.42 8.11 3iy1A1 LYS 16 HA -0.12 0.36 0.83 -0.75 4.32 4.63 3iy1A1 LYS 16 HB2 -0.09 0.11 0.16 -0.04 1.87 2.01 3iy1A1 LYS 16 HB3 -0.08 -0.13 0.12 -0.04 1.79 1.66 3iy1A1 LYS 16 HG2 -0.13 -0.02 -0.19 -0.04 1.46 1.09 3iy1A1 LYS 16 HG3 -0.15 0.14 0.05 -0.04 1.46 1.45 3iy1A1 LYS 16 HD2 -0.10 -0.03 -0.05 -0.04 1.69 1.46 3iy1A1 LYS 16 HD3 -0.08 -0.04 -0.01 -0.04 1.68 1.51 3iy1A1 LYS 16 HE2 -0.08 -0.04 -0.14 -0.04 2.99 2.69 3iy1A1 LYS 16 HE3 -0.11 0.03 -0.13 -0.04 2.99 2.73 3iy1A1 VAL 17 H -0.18 0.49 0.32 -0.55 8.24 8.32 3iy1A1 VAL 17 HA -0.10 0.11 0.57 -0.75 4.13 3.96 3iy1A1 VAL 17 HB -0.09 0.03 -0.34 -0.04 2.12 1.68 3iy1A1 VAL 17 HG13 -0.15 -0.00 -0.16 -0.04 0.97 0.63 3iy1A1 VAL 17 HG23 -0.08 0.01 0.06 -0.04 0.95 0.90 3iy1A1 THR 18 H -0.09 0.28 0.15 -0.55 8.28 8.07 3iy1A1 THR 18 HA -0.19 0.39 0.95 -0.75 4.39 4.79 3iy1A1 THR 18 HB -0.06 -0.04 0.08 -0.04 4.32 4.26 3iy1A1 THR 18 HG23 -0.06 -0.01 -0.17 -0.04 1.22 0.94 3iy1A1 ILE 19 H -0.14 0.57 0.33 -0.55 8.25 8.46 3iy1A1 ILE 19 HA 0.02 0.25 0.96 -0.75 4.18 4.65 3iy1A1 ILE 19 HB -0.10 -0.09 0.08 -0.04 1.89 1.73 3iy1A1 ILE 19 HG12 -0.03 0.08 -0.12 -0.04 1.49 1.38 3iy1A1 ILE 19 HG13 -0.09 -0.11 -0.58 -0.04 1.21 0.40 3iy1A1 ILE 19 HG23 0.18 0.02 -0.13 -0.04 0.93 0.96 3iy1A1 ILE 19 HD13 -0.23 -0.01 -0.14 -0.04 0.88 0.46 3iy1A1 THR 20 H 0.13 0.56 0.35 -0.55 8.28 8.78 3iy1A1 THR 20 HA 0.33 0.28 1.31 -0.75 4.39 5.56 3iy1A1 THR 20 HB 0.10 -0.00 0.07 -0.04 4.32 4.46 3iy1A1 THR 20 HG23 0.12 0.02 -0.04 -0.04 1.22 1.29 3iy1A1 CYS 21 H 0.34 0.60 0.49 -0.55 8.50 9.38 3iy1A1 CYS 21 HA 0.15 0.43 1.10 -0.75 4.58 5.50 3iy1A1 CYS 21 HB2 0.08 -0.05 0.02 -0.04 2.97 2.98 3iy1A1 CYS 21 HB3 0.04 -0.01 -0.02 -0.04 2.97 2.94 3iy1A1 GLN 22 H 0.08 0.34 0.41 -0.55 8.47 8.76 3iy1A1 GLN 22 HA 0.08 0.61 1.23 -0.75 4.36 5.53 3iy1A1 GLN 22 HB2 0.03 0.03 0.08 -0.04 2.15 2.26 3iy1A1 GLN 22 HB3 0.05 -0.06 -0.10 -0.04 2.02 1.87 3iy1A1 GLN 22 HG2 0.05 -0.02 0.18 -0.04 2.40 2.57 3iy1A1 GLN 22 HG3 0.04 0.06 -0.06 -0.04 2.39 2.39 3iy1A1 GLN 22 HE21 0.03 -0.01 -0.05 -0.04 6.97 6.89 3iy1A1 GLN 22 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.62 3iy1A1 ALA 23 H 0.07 0.33 0.37 -0.55 8.40 8.62 3iy1A1 ALA 23 HA 0.04 0.38 0.90 -0.75 4.34 4.90 3iy1A1 ALA 23 HB3 0.07 -0.04 0.17 -0.04 1.41 1.56 3iy1A1 SER 24 H 0.02 0.19 0.23 -0.55 8.46 8.36 3iy1A1 SER 24 HA 0.02 0.15 0.74 -0.75 4.49 4.64 3iy1A1 SER 24 HB2 0.02 0.08 0.07 -0.04 3.95 4.07 3iy1A1 SER 24 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 3iy1A1 GLN 25 H 0.02 0.07 0.13 -0.55 8.47 8.14 3iy1A1 GLN 25 HA 0.01 0.19 0.81 -0.75 4.36 4.61 3iy1A1 GLN 25 HB2 0.01 0.01 -0.03 -0.04 2.15 2.10 3iy1A1 GLN 25 HB3 0.01 -0.01 0.13 -0.04 2.02 2.11 3iy1A1 GLN 25 HG2 0.01 0.04 -0.00 -0.04 2.40 2.40 3iy1A1 GLN 25 HG3 0.01 -0.04 -0.21 -0.04 2.39 2.11 3iy1A1 GLN 25 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3iy1A1 GLN 25 HE22 0.01 0.00 -0.03 -0.04 7.69 7.62 3iy1A1 ASN 26 H 0.00 0.12 0.11 -0.55 8.53 8.22 3iy1A1 ASN 26 HA 0.02 0.31 0.56 -0.75 4.76 4.89 3iy1A1 ASN 26 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 3iy1A1 ASN 26 HB3 -0.02 -0.10 0.10 -0.04 2.79 2.73 3iy1A1 ASN 26 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 3iy1A1 ASN 26 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 3iy1A1 ILE 27 H 0.08 0.34 0.27 -0.55 8.25 8.38 3iy1A1 ILE 27 HA -0.01 0.29 0.77 -0.75 4.18 4.48 3iy1A1 ILE 27 HB -0.01 -0.03 0.14 -0.04 1.89 1.95 3iy1A1 ILE 27 HG12 0.26 0.11 -0.02 -0.04 1.49 1.79 3iy1A1 ILE 27 HG13 -0.01 -0.22 -0.32 -0.04 1.21 0.62 3iy1A1 ILE 27 HG23 0.02 0.08 -0.11 -0.04 0.93 0.89 3iy1A1 ILE 27 HD13 -0.24 0.06 -0.15 -0.04 0.88 0.51 3iy1A1 ASN 28 H -0.02 0.04 0.04 -0.55 8.53 8.04 3iy1A1 ASN 28 HA -0.16 -0.00 0.29 -0.75 4.76 4.14 3iy1A1 ASN 28 HB2 -0.53 0.19 -0.34 -0.04 2.88 2.15 3iy1A1 ASN 28 HB3 -0.51 0.03 0.16 -0.04 2.79 2.42 3iy1A1 ASN 28 HD21 -0.03 0.00 -0.05 -0.04 7.03 6.91 3iy1A1 ASN 28 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.64 3iy1A1 LYS 29 H 0.05 0.01 -0.28 -0.55 8.42 7.63 3iy1A1 LYS 29 HA -0.03 -0.00 0.07 -0.75 4.32 3.60 3iy1A1 LYS 29 HB2 -0.49 0.22 -0.09 -0.04 1.87 1.47 3iy1A1 LYS 29 HB3 -0.59 0.02 0.04 -0.04 1.79 1.22 3iy1A1 LYS 29 HG2 0.06 0.07 -0.08 -0.04 1.46 1.47 3iy1A1 LYS 29 HG3 -0.06 -0.14 -0.20 -0.04 1.46 1.02 3iy1A1 LYS 29 HD2 -0.08 0.02 -0.05 -0.04 1.69 1.53 3iy1A1 LYS 29 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.54 3iy1A1 LYS 29 HE2 0.00 0.11 0.05 -0.04 2.99 3.11 3iy1A1 LYS 29 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.87 3iy1A1 TYR 30 H -0.26 0.39 -0.56 -0.55 8.29 7.31 3iy1A1 TYR 30 HA -0.05 0.10 0.68 -0.75 4.56 4.54 3iy1A1 TYR 30 HB2 -0.07 -0.04 0.02 -0.04 3.06 2.93 3iy1A1 TYR 30 HB3 0.01 -0.01 -0.00 -0.04 2.98 2.94 3iy1A1 TYR 30 HD2 0.08 -0.02 -0.06 -0.04 7.15 7.10 3iy1A1 TYR 30 HE2 0.20 -0.04 0.02 -0.04 6.85 6.98 3iy1A1 ILE 31 H -0.16 0.37 0.06 -0.55 8.25 7.97 3iy1A1 ILE 31 HA -0.21 0.28 0.72 -0.75 4.18 4.22 3iy1A1 ILE 31 HB -0.66 -0.03 -0.34 -0.04 1.89 0.81 3iy1A1 ILE 31 HG12 -0.64 0.01 0.02 -0.04 1.49 0.85 3iy1A1 ILE 31 HG13 -0.36 0.02 -0.43 -0.04 1.21 0.40 3iy1A1 ILE 31 HG23 -0.63 -0.00 -0.29 -0.04 0.93 -0.03 3iy1A1 ILE 31 HD13 -0.39 -0.01 -0.19 -0.04 0.88 0.25 3iy1A1 ALA 32 H -0.34 0.52 0.38 -0.55 8.40 8.42 3iy1A1 ALA 32 HA -0.09 0.18 0.84 -0.75 4.34 4.51 3iy1A1 ALA 32 HB3 -0.10 -0.00 0.00 -0.04 1.41 1.27 3iy1A1 TRP 33 H -0.08 0.50 0.34 -0.55 7.97 8.18 3iy1A1 TRP 33 HA -0.04 0.31 1.11 -0.75 4.62 5.24 3iy1A1 TRP 33 HB2 -0.18 -0.13 0.11 -0.04 3.23 2.99 3iy1A1 TRP 33 HB3 -0.32 0.07 -0.05 -0.04 3.23 2.89 3iy1A1 TRP 33 HD1 0.04 -0.01 -0.26 -0.04 7.22 6.95 3iy1A1 TRP 33 HE1 0.12 0.06 -0.20 -0.04 10.20 10.14 3iy1A1 TRP 33 HE3 -0.00 0.07 -0.22 -0.04 7.59 7.40 3iy1A1 TRP 33 HZ2 0.16 -0.03 -0.49 -0.04 7.44 7.04 3iy1A1 TRP 33 HZ3 0.09 -0.02 -0.29 -0.04 7.13 6.87 3iy1A1 TRP 33 HH2 0.11 -0.01 -0.35 -0.04 7.19 6.90 3iy1A1 TYR 34 H 0.34 0.70 0.39 -0.55 8.29 9.16 3iy1A1 TYR 34 HA 0.06 0.33 1.08 -0.75 4.56 5.28 3iy1A1 TYR 34 HB2 0.22 -0.02 0.01 -0.04 3.06 3.23 3iy1A1 TYR 34 HB3 0.08 -0.01 -0.09 -0.04 2.98 2.92 3iy1A1 TYR 34 HD2 0.11 0.06 -0.46 -0.04 7.15 6.82 3iy1A1 TYR 34 HE2 -0.03 -0.02 -0.24 -0.04 6.85 6.52 3iy1A1 GLN 35 H 0.05 0.57 0.30 -0.55 8.47 8.84 3iy1A1 GLN 35 HA -0.39 0.19 0.75 -0.75 4.36 4.16 3iy1A1 GLN 35 HB2 -0.24 -0.03 -0.12 -0.04 2.15 1.72 3iy1A1 GLN 35 HB3 -0.14 -0.02 0.04 -0.04 2.02 1.87 3iy1A1 GLN 35 HG2 -0.39 0.03 -0.29 -0.04 2.40 1.71 3iy1A1 GLN 35 HG3 -0.89 -0.00 -0.18 -0.04 2.39 1.28 3iy1A1 GLN 35 HE21 0.10 0.02 -0.12 -0.04 6.97 6.93 3iy1A1 GLN 35 HE22 0.01 0.14 -0.32 -0.04 7.69 7.47 3iy1A1 GLN 36 H -0.04 0.73 0.13 -0.55 8.47 8.75 3iy1A1 GLN 36 HA 0.00 0.19 0.88 -0.75 4.36 4.68 3iy1A1 GLN 36 HB2 0.08 -0.08 -0.03 -0.04 2.15 2.08 3iy1A1 GLN 36 HB3 0.16 -0.05 0.19 -0.04 2.02 2.28 3iy1A1 GLN 36 HG2 0.02 -0.01 -0.21 -0.04 2.40 2.16 3iy1A1 GLN 36 HG3 -0.01 0.19 -0.23 -0.04 2.39 2.30 3iy1A1 GLN 36 HE21 -0.08 -0.09 0.01 -0.04 6.97 6.77 3iy1A1 GLN 36 HE22 -0.05 0.27 0.12 -0.04 7.69 7.98 3iy1A1 LYS 37 H -0.02 0.18 -0.12 -0.55 8.42 7.90 3iy1A1 LYS 37 HA -0.01 0.17 0.53 -0.75 4.32 4.25 3iy1A1 LYS 37 HB2 -0.00 -0.04 -0.02 -0.04 1.87 1.76 3iy1A1 LYS 37 HB3 0.01 0.07 0.06 -0.04 1.79 1.89 3iy1A1 LYS 37 HG2 -0.02 0.04 -0.06 -0.04 1.46 1.37 3iy1A1 LYS 37 HG3 -0.02 -0.04 -0.03 -0.04 1.46 1.33 3iy1A1 LYS 37 HD2 0.01 -0.08 0.01 -0.04 1.69 1.59 3iy1A1 LYS 37 HD3 0.02 0.13 0.08 -0.04 1.68 1.87 3iy1A1 LYS 37 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 3iy1A1 LYS 37 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 3iy1A1 PRO 38 HA 0.01 -0.02 0.47 -0.51 4.44 4.39 3iy1A1 PRO 38 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 3iy1A1 PRO 38 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3iy1A1 PRO 38 HG2 0.01 0.02 0.09 -0.04 2.03 2.12 3iy1A1 PRO 38 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 3iy1A1 PRO 38 HD2 0.01 0.15 0.24 -0.04 3.68 4.05 3iy1A1 PRO 38 HD3 0.02 0.13 0.21 -0.04 3.65 3.97 3iy1A1 GLY 39 H 0.00 0.10 0.20 -0.55 8.43 8.19 3iy1A1 GLY 39 HA2 -0.00 -0.04 0.32 -0.51 4.01 3.78 3iy1A1 GLY 39 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 3iy1A1 LYS 40 H -0.01 0.34 0.00 -0.55 8.42 8.20 3iy1A1 LYS 40 HA -0.01 0.07 0.74 -0.75 4.32 4.36 3iy1A1 LYS 40 HB2 -0.01 0.09 -0.17 -0.04 1.87 1.74 3iy1A1 LYS 40 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 3iy1A1 LYS 40 HG2 -0.00 0.00 -0.08 -0.04 1.46 1.34 3iy1A1 LYS 40 HG3 -0.00 0.09 -0.77 -0.04 1.46 0.74 3iy1A1 LYS 40 HD2 0.00 -0.06 -0.06 -0.04 1.69 1.53 3iy1A1 LYS 40 HD3 0.00 0.02 -0.14 -0.04 1.68 1.52 3iy1A1 LYS 40 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3iy1A1 LYS 40 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 3iy1A1 VAL 41 H -0.02 0.07 0.14 -0.55 8.24 7.87 3iy1A1 VAL 41 HA -0.06 0.07 0.55 -0.75 4.13 3.94 3iy1A1 VAL 41 HB -0.03 0.15 0.00 -0.04 2.12 2.20 3iy1A1 VAL 41 HG13 -0.06 -0.01 0.07 -0.04 0.97 0.93 3iy1A1 VAL 41 HG23 -0.03 -0.02 0.08 -0.04 0.95 0.94 3iy1A1 PRO 42 HA 0.00 0.20 0.53 -0.51 4.44 4.67 3iy1A1 PRO 42 HB2 -0.14 -0.03 -0.10 -0.04 2.28 1.97 3iy1A1 PRO 42 HB3 -0.04 0.00 -0.09 -0.04 2.02 1.86 3iy1A1 PRO 42 HG2 -0.30 0.01 0.00 -0.04 2.03 1.70 3iy1A1 PRO 42 HG3 -0.17 0.08 -0.00 -0.04 2.03 1.89 3iy1A1 PRO 42 HD2 -0.12 0.07 0.18 -0.04 3.68 3.76 3iy1A1 PRO 42 HD3 -0.11 0.13 0.23 -0.04 3.65 3.86 3iy1A1 GLY 43 H 0.11 0.37 0.31 -0.55 8.43 8.66 3iy1A1 GLY 43 HA2 0.09 0.11 0.80 -0.51 4.01 4.51 3iy1A1 GLY 43 HA3 0.04 0.07 0.31 -0.51 4.01 3.92 3iy1A1 LEU 44 H 0.09 0.13 0.13 -0.55 8.37 8.18 3iy1A1 LEU 44 HA -0.26 0.13 0.63 -0.75 4.35 4.10 3iy1A1 LEU 44 HB2 0.12 -0.02 0.02 -0.04 1.64 1.72 3iy1A1 LEU 44 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 3iy1A1 LEU 44 HG 0.00 0.02 -0.36 -0.04 1.64 1.26 3iy1A1 LEU 44 HD13 -0.33 0.03 -0.07 -0.04 0.93 0.51 3iy1A1 LEU 44 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 3iy1A1 LEU 45 H -0.17 0.36 0.32 -0.55 8.37 8.34 3iy1A1 LEU 45 HA -0.09 0.20 0.88 -0.75 4.35 4.58 3iy1A1 LEU 45 HB2 -0.09 -0.04 0.10 -0.04 1.64 1.57 3iy1A1 LEU 45 HB3 -0.15 -0.01 -0.06 -0.04 1.64 1.37 3iy1A1 LEU 45 HG -0.15 0.01 -0.28 -0.04 1.64 1.18 3iy1A1 LEU 45 HD13 -0.25 -0.02 -0.26 -0.04 0.93 0.37 3iy1A1 LEU 45 HD23 -0.41 0.03 -0.13 -0.04 0.89 0.35 3iy1A1 ILE 46 H 0.05 0.20 0.29 -0.55 8.25 8.23 3iy1A1 ILE 46 HA 0.07 0.32 0.89 -0.75 4.18 4.70 3iy1A1 ILE 46 HB 0.32 -0.09 -0.09 -0.04 1.89 1.98 3iy1A1 ILE 46 HG12 0.18 -0.03 -0.34 -0.04 1.49 1.26 3iy1A1 ILE 46 HG13 0.11 0.09 -0.42 -0.04 1.21 0.95 3iy1A1 ILE 46 HG23 0.22 0.03 -0.66 -0.04 0.93 0.48 3iy1A1 ILE 46 HD13 0.27 -0.00 -0.51 -0.04 0.88 0.59 3iy1A1 HIS 47 H -0.28 0.85 0.24 -0.55 8.41 8.67 3iy1A1 HIS 47 HA 0.02 0.11 0.85 -0.75 4.63 4.86 3iy1A1 HIS 47 HB2 0.06 -0.02 0.05 -0.04 3.26 3.31 3iy1A1 HIS 47 HB3 -0.00 0.01 -0.10 -0.04 3.20 3.06 3iy1A1 HIS 47 HD2 0.08 -0.00 -0.17 -0.04 6.97 6.84 3iy1A1 HIS 47 HE1 0.04 -0.01 -0.21 -0.04 7.75 7.51 3iy1A1 TYR 48 H 0.20 0.16 0.16 -0.55 8.29 8.26 3iy1A1 TYR 48 HA 0.12 0.15 0.55 -0.75 4.56 4.63 3iy1A1 TYR 48 HB2 0.14 -0.04 0.00 -0.04 3.06 3.12 3iy1A1 TYR 48 HB3 -0.00 0.05 0.35 -0.04 2.98 3.33 3iy1A1 TYR 48 HD2 0.17 -0.05 0.12 -0.04 7.15 7.34 3iy1A1 TYR 48 HE2 0.29 0.00 0.02 -0.04 6.85 7.13 3iy1A1 THR 49 H -0.02 0.55 -0.03 -0.55 8.28 8.24 3iy1A1 THR 49 HA 0.09 -0.02 0.20 -0.75 4.39 3.91 3iy1A1 THR 49 HB -0.12 0.20 -0.21 -0.04 4.32 4.15 3iy1A1 THR 49 HG23 0.22 0.04 -0.35 -0.04 1.22 1.09 3iy1A1 SER 50 H 0.08 0.47 -0.08 -0.55 8.46 8.38 3iy1A1 SER 50 HA 0.12 0.05 0.88 -0.75 4.49 4.79 3iy1A1 SER 50 HB2 0.09 0.05 -0.27 -0.04 3.95 3.78 3iy1A1 SER 50 HB3 0.08 -0.00 0.01 -0.04 3.93 3.98 3iy1A1 THR 51 H 0.01 0.29 0.04 -0.55 8.28 8.07 3iy1A1 THR 51 HA -0.02 0.05 0.63 -0.75 4.39 4.29 3iy1A1 THR 51 HB -0.48 0.22 0.25 -0.04 4.32 4.27 3iy1A1 THR 51 HG23 -0.11 -0.02 -0.11 -0.04 1.22 0.94 3iy1A1 LEU 52 H 0.01 0.14 0.25 -0.55 8.37 8.22 3iy1A1 LEU 52 HA 0.05 0.14 0.55 -0.75 4.35 4.35 3iy1A1 LEU 52 HB2 0.05 -0.11 0.21 -0.04 1.64 1.76 3iy1A1 LEU 52 HB3 0.07 0.07 -0.06 -0.04 1.64 1.68 3iy1A1 LEU 52 HG 0.07 0.02 0.09 -0.04 1.64 1.78 3iy1A1 LEU 52 HD13 0.07 0.02 -0.00 -0.04 0.93 0.98 3iy1A1 LEU 52 HD23 0.14 0.10 -0.12 -0.04 0.89 0.97 3iy1A1 VAL 53 H 0.13 0.41 0.21 -0.55 8.24 8.45 3iy1A1 VAL 53 HA 0.25 0.00 0.55 -0.75 4.13 4.18 3iy1A1 VAL 53 HB 0.36 -0.06 -0.04 -0.04 2.12 2.34 3iy1A1 VAL 53 HG13 0.08 0.05 -0.27 -0.04 0.97 0.79 3iy1A1 VAL 53 HG23 0.03 0.02 -0.09 -0.04 0.95 0.87 3iy1A1 SER 54 H 0.08 0.05 0.14 -0.55 8.46 8.18 3iy1A1 SER 54 HA 0.05 0.06 0.27 -0.75 4.49 4.12 3iy1A1 SER 54 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 3iy1A1 SER 54 HB3 0.03 -0.02 0.08 -0.04 3.93 3.98 3iy1A1 GLY 55 H 0.04 0.11 0.12 -0.55 8.43 8.16 3iy1A1 GLY 55 HA2 0.03 -0.04 0.35 -0.51 4.01 3.84 3iy1A1 GLY 55 HA3 0.02 0.15 0.68 -0.51 4.01 4.36 3iy1A1 ILE 56 H 0.04 0.37 -0.18 -0.55 8.25 7.93 3iy1A1 ILE 56 HA 0.02 0.09 0.56 -0.75 4.18 4.09 3iy1A1 ILE 56 HB -0.02 0.07 0.12 -0.04 1.89 2.01 3iy1A1 ILE 56 HG12 0.12 0.16 -0.10 -0.04 1.49 1.63 3iy1A1 ILE 56 HG13 -0.24 -0.05 0.08 -0.04 1.21 0.95 3iy1A1 ILE 56 HG23 0.06 0.17 0.01 -0.04 0.93 1.13 3iy1A1 ILE 56 HD13 -0.14 -0.04 -0.04 -0.04 0.88 0.62 3iy1A1 PRO 57 HA 0.09 0.07 0.57 -0.51 4.44 4.66 3iy1A1 PRO 57 HB2 0.12 -0.10 0.03 -0.04 2.28 2.29 3iy1A1 PRO 57 HB3 0.11 0.07 0.12 -0.04 2.02 2.27 3iy1A1 PRO 57 HG2 0.53 -0.04 0.10 -0.04 2.03 2.58 3iy1A1 PRO 57 HG3 0.25 0.04 0.08 -0.04 2.03 2.36 3iy1A1 PRO 57 HD2 0.11 0.10 0.27 -0.04 3.68 4.12 3iy1A1 PRO 57 HD3 0.11 0.28 0.26 -0.04 3.65 4.25 3iy1A1 SER 58 H 0.07 0.12 0.17 -0.55 8.46 8.26 3iy1A1 SER 58 HA 0.09 0.25 0.26 -0.75 4.49 4.34 3iy1A1 SER 58 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 3iy1A1 SER 58 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 3iy1A1 ARG 59 H 0.05 0.05 -0.58 -0.55 8.46 7.43 3iy1A1 ARG 59 HA -0.12 0.06 0.50 -0.75 4.34 4.02 3iy1A1 ARG 59 HB2 -0.20 -0.15 0.17 -0.04 1.90 1.68 3iy1A1 ARG 59 HB3 -0.09 -0.03 0.07 -0.04 1.80 1.71 3iy1A1 ARG 59 HG2 -0.25 0.04 -0.05 -0.04 1.67 1.37 3iy1A1 ARG 59 HG3 -0.83 -0.01 -0.20 -0.04 1.67 0.59 3iy1A1 ARG 59 HD2 -0.20 -0.08 0.01 -0.04 3.22 2.92 3iy1A1 ARG 59 HD3 -0.18 0.44 0.12 -0.04 3.22 3.57 3iy1A1 PHE 60 H 0.19 0.35 -0.21 -0.55 8.34 8.12 3iy1A1 PHE 60 HA -0.29 0.32 0.96 -0.75 4.62 4.86 3iy1A1 PHE 60 HB2 0.12 0.08 0.04 -0.04 3.15 3.35 3iy1A1 PHE 60 HB3 0.40 -0.04 -0.11 -0.04 3.06 3.27 3iy1A1 PHE 60 HD2 0.66 0.13 -0.02 -0.04 7.28 8.00 3iy1A1 PHE 60 HE2 0.37 -0.01 -0.08 -0.04 7.38 7.62 3iy1A1 PHE 60 HZ 0.21 -0.01 -0.08 -0.04 7.32 7.40 3iy1A1 SER 61 H -0.31 0.47 0.37 -0.55 8.46 8.45 3iy1A1 SER 61 HA 0.05 0.14 0.77 -0.75 4.49 4.70 3iy1A1 SER 61 HB2 -0.04 0.01 0.01 -0.04 3.95 3.89 3iy1A1 SER 61 HB3 -0.02 0.08 -0.03 -0.04 3.93 3.91 3iy1A1 GLY 62 H 0.07 0.21 0.29 -0.55 8.43 8.45 3iy1A1 GLY 62 HA2 0.03 0.29 1.19 -0.51 4.01 5.01 3iy1A1 GLY 62 HA3 0.20 0.26 0.52 -0.51 4.01 4.48 3iy1A1 SER 63 H 0.21 0.49 0.42 -0.55 8.46 9.03 3iy1A1 SER 63 HA 0.10 0.10 0.51 -0.75 4.49 4.45 3iy1A1 SER 63 HB2 0.03 -0.08 0.15 -0.04 3.95 4.01 3iy1A1 SER 63 HB3 0.03 0.11 -0.21 -0.04 3.93 3.82 3iy1A1 GLY 64 H 0.03 0.18 0.16 -0.55 8.43 8.25 3iy1A1 GLY 64 HA2 -0.10 0.06 0.46 -0.51 4.01 3.91 3iy1A1 GLY 64 HA3 -0.13 0.11 0.94 -0.51 4.01 4.42 3iy1A1 SER 65 H -0.35 0.52 0.34 -0.55 8.46 8.42 3iy1A1 SER 65 HA -0.16 0.12 0.82 -0.75 4.49 4.51 3iy1A1 SER 65 HB2 -0.08 -0.00 0.01 -0.04 3.95 3.84 3iy1A1 SER 65 HB3 -0.08 0.08 -0.08 -0.04 3.93 3.81 3iy1A1 GLY 66 H -0.09 0.16 0.12 -0.55 8.43 8.07 3iy1A1 GLY 66 HA2 -0.05 0.00 0.43 -0.51 4.01 3.89 3iy1A1 GLY 66 HA3 -0.07 0.11 0.43 -0.51 4.01 3.97 3iy1A1 ARG 67 H -0.12 0.28 0.44 -0.55 8.46 8.51 3iy1A1 ARG 67 HA 0.06 0.17 0.97 -0.75 4.34 4.78 3iy1A1 ARG 67 HB2 0.02 -0.02 0.18 -0.04 1.90 2.04 3iy1A1 ARG 67 HB3 0.00 0.04 -0.23 -0.04 1.80 1.57 3iy1A1 ARG 67 HG2 -0.03 -0.06 0.00 -0.04 1.67 1.55 3iy1A1 ARG 67 HG3 -0.04 0.04 -0.08 -0.04 1.67 1.56 3iy1A1 ARG 67 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.16 3iy1A1 ARG 67 HD3 0.00 0.10 -0.03 -0.04 3.22 3.25 3iy1A1 ASP 68 H -0.30 0.44 0.24 -0.55 8.40 8.24 3iy1A1 ASP 68 HA 0.00 0.56 1.35 -0.75 4.63 5.80 3iy1A1 ASP 68 HB2 -0.10 -0.07 0.21 -0.04 2.71 2.70 3iy1A1 ASP 68 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 3iy1A1 TYR 69 H 0.23 0.62 0.44 -0.55 8.29 9.03 3iy1A1 TYR 69 HA 0.14 0.15 1.15 -0.75 4.56 5.24 3iy1A1 TYR 69 HB2 0.17 -0.06 -0.01 -0.04 3.06 3.12 3iy1A1 TYR 69 HB3 0.31 0.14 0.04 -0.04 2.98 3.43 3iy1A1 TYR 69 HD2 0.03 0.13 -0.33 -0.04 7.15 6.94 3iy1A1 TYR 69 HE2 -0.06 0.05 -0.33 -0.04 6.85 6.46 3iy1A1 SER 70 H 0.30 0.63 0.34 -0.55 8.46 9.18 3iy1A1 SER 70 HA 0.20 0.30 1.17 -0.75 4.49 5.41 3iy1A1 SER 70 HB2 0.03 -0.07 -0.05 -0.04 3.95 3.82 3iy1A1 SER 70 HB3 -0.02 0.07 -0.10 -0.04 3.93 3.84 3iy1A1 PHE 71 H -0.38 0.75 0.42 -0.55 8.34 8.58 3iy1A1 PHE 71 HA -0.58 0.29 1.03 -0.75 4.62 4.60 3iy1A1 PHE 71 HB2 -2.66 -0.04 0.01 -0.04 3.15 0.42 3iy1A1 PHE 71 HB3 -1.09 -0.05 0.14 -0.04 3.06 2.02 3iy1A1 PHE 71 HD2 -0.47 -0.00 -0.13 -0.04 7.28 6.63 3iy1A1 PHE 71 HE2 0.04 -0.01 -0.18 -0.04 7.38 7.19 3iy1A1 PHE 71 HZ 1.33 -0.01 -0.14 -0.04 7.32 8.45 3iy1A1 SER 72 H -0.69 0.63 0.36 -0.55 8.46 8.21 3iy1A1 SER 72 HA -0.43 0.34 1.08 -0.75 4.49 4.73 3iy1A1 SER 72 HB2 -0.22 -0.05 -0.15 -0.04 3.95 3.49 3iy1A1 SER 72 HB3 -0.26 -0.02 0.03 -0.04 3.93 3.63 3iy1A1 ILE 73 H -0.40 0.52 0.26 -0.55 8.25 8.08 3iy1A1 ILE 73 HA -0.55 0.47 0.92 -0.75 4.18 4.25 3iy1A1 ILE 73 HB -0.28 -0.08 0.08 -0.04 1.89 1.56 3iy1A1 ILE 73 HG12 -0.47 0.04 -0.19 -0.04 1.49 0.83 3iy1A1 ILE 73 HG13 -0.64 -0.07 -0.38 -0.04 1.21 0.08 3iy1A1 ILE 73 HG23 -0.47 -0.02 -0.22 -0.04 0.93 0.19 3iy1A1 ILE 73 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 3iy1A1 SER 74 H -0.26 0.51 0.22 -0.55 8.46 8.38 3iy1A1 SER 74 HA -0.15 0.03 0.52 -0.75 4.49 4.14 3iy1A1 SER 74 HB2 -0.10 -0.02 -0.01 -0.04 3.95 3.78 3iy1A1 SER 74 HB3 -0.12 0.00 0.05 -0.04 3.93 3.82 3iy1A1 ASN 75 H -0.17 0.12 -0.12 -0.55 8.53 7.82 3iy1A1 ASN 75 HA -0.08 0.50 0.81 -0.75 4.76 5.24 3iy1A1 ASN 75 HB2 -0.07 -0.11 0.07 -0.04 2.88 2.73 3iy1A1 ASN 75 HB3 -0.05 0.02 0.04 -0.04 2.79 2.75 3iy1A1 ASN 75 HD21 -0.04 -0.00 -0.05 -0.04 7.03 6.90 3iy1A1 ASN 75 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.60 3iy1A1 VAL 76 H -0.08 0.57 -0.12 -0.55 8.24 8.06 3iy1A1 VAL 76 HA -0.10 0.03 0.46 -0.75 4.13 3.77 3iy1A1 VAL 76 HB -0.04 -0.04 -0.01 -0.04 2.12 2.00 3iy1A1 VAL 76 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.63 3iy1A1 VAL 76 HG23 -0.09 0.11 -0.26 -0.04 0.95 0.67 3iy1A1 GLU 77 H -0.01 0.16 0.16 -0.55 8.60 8.37 3iy1A1 GLU 77 HA 0.00 0.18 0.87 -0.75 4.29 4.59 3iy1A1 GLU 77 HB2 0.04 0.01 0.04 -0.04 2.09 2.13 3iy1A1 GLU 77 HB3 0.03 -0.11 0.12 -0.04 1.99 1.98 3iy1A1 GLU 77 HG2 -0.02 0.15 -0.19 -0.04 2.34 2.24 3iy1A1 GLU 77 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 3iy1A1 SER 78 H 0.02 0.16 0.14 -0.55 8.46 8.23 3iy1A1 SER 78 HA 0.03 0.11 0.26 -0.75 4.49 4.14 3iy1A1 SER 78 HB2 0.03 0.06 0.06 -0.04 3.95 4.06 3iy1A1 SER 78 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 3iy1A1 GLU 79 H 0.05 0.03 -0.12 -0.55 8.60 8.02 3iy1A1 GLU 79 HA 0.05 0.12 0.33 -0.75 4.29 4.03 3iy1A1 GLU 79 HB2 0.07 0.08 0.08 -0.04 2.09 2.27 3iy1A1 GLU 79 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 3iy1A1 GLU 79 HG2 0.08 -0.16 -0.03 -0.04 2.34 2.19 3iy1A1 GLU 79 HG3 0.11 0.07 -0.08 -0.04 2.34 2.40 3iy1A1 ASP 80 H 0.10 0.24 -0.62 -0.55 8.40 7.57 3iy1A1 ASP 80 HA 0.23 0.12 0.30 -0.75 4.63 4.52 3iy1A1 ASP 80 HB2 0.14 0.09 -0.02 -0.04 2.71 2.88 3iy1A1 ASP 80 HB3 0.35 -0.00 0.05 -0.04 2.70 3.06 3iy1A1 ILE 81 H 0.09 0.24 -0.34 -0.55 8.25 7.69 3iy1A1 ILE 81 HA 0.13 0.06 0.44 -0.75 4.18 4.06 3iy1A1 ILE 81 HB 0.07 -0.03 0.18 -0.04 1.89 2.07 3iy1A1 ILE 81 HG12 0.04 -0.10 0.06 -0.04 1.49 1.45 3iy1A1 ILE 81 HG13 0.06 0.26 0.14 -0.04 1.21 1.62 3iy1A1 ILE 81 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.84 3iy1A1 ILE 81 HD13 0.03 -0.02 0.02 -0.04 0.88 0.87 3iy1A1 ALA 82 H 0.13 0.40 0.40 -0.55 8.40 8.78 3iy1A1 ALA 82 HA 0.03 -0.03 0.29 -0.75 4.34 3.88 3iy1A1 ALA 82 HB3 -0.03 0.20 0.25 -0.04 1.41 1.78 3iy1A1 SER 83 H -0.01 0.51 0.21 -0.55 8.46 8.61 3iy1A1 SER 83 HA 0.05 0.23 1.00 -0.75 4.49 5.02 3iy1A1 SER 83 HB2 -0.01 -0.04 -0.01 -0.04 3.95 3.85 3iy1A1 SER 83 HB3 0.05 0.00 0.11 -0.04 3.93 4.05 3iy1A1 TYR 84 H 0.20 0.52 0.32 -0.55 8.29 8.78 3iy1A1 TYR 84 HA 0.10 0.35 0.94 -0.75 4.56 5.20 3iy1A1 TYR 84 HB2 0.06 0.00 0.11 -0.04 3.06 3.18 3iy1A1 TYR 84 HB3 0.09 -0.03 -0.00 -0.04 2.98 3.00 3iy1A1 TYR 84 HD2 -0.14 0.04 -0.07 -0.04 7.15 6.94 3iy1A1 TYR 84 HE2 0.17 0.03 -0.11 -0.04 6.85 6.90 3iy1A1 TYR 85 H 0.40 0.54 0.35 -0.55 8.29 9.03 3iy1A1 TYR 85 HA 0.21 0.07 0.82 -0.75 4.56 4.91 3iy1A1 TYR 85 HB2 0.27 -0.08 0.02 -0.04 3.06 3.23 3iy1A1 TYR 85 HB3 0.31 0.08 -0.01 -0.04 2.98 3.32 3iy1A1 TYR 85 HD2 0.06 0.14 -0.17 -0.04 7.15 7.14 3iy1A1 TYR 85 HE2 -0.03 0.04 -0.14 -0.04 6.85 6.69 3iy1A1 CYS 86 H 0.13 0.04 0.16 -0.55 8.50 8.29 3iy1A1 CYS 86 HA -0.63 0.32 1.05 -0.75 4.58 4.57 3iy1A1 CYS 86 HB2 -1.08 0.01 0.05 -0.04 2.97 1.91 3iy1A1 CYS 86 HB3 -1.22 0.02 -0.04 -0.04 2.97 1.69 3iy1A1 LEU 87 H -0.44 0.32 0.28 -0.55 8.37 7.98 3iy1A1 LEU 87 HA -0.26 0.28 0.78 -0.75 4.35 4.40 3iy1A1 LEU 87 HB2 -0.30 0.07 -0.49 -0.04 1.64 0.88 3iy1A1 LEU 87 HB3 -0.11 -0.09 -0.13 -0.04 1.64 1.26 3iy1A1 LEU 87 HG -0.87 -0.04 -0.23 -0.04 1.64 0.47 3iy1A1 LEU 87 HD13 -0.24 0.01 -0.48 -0.04 0.93 0.18 3iy1A1 LEU 87 HD23 -1.51 0.09 -0.43 -0.04 0.89 -1.01 3iy1A1 GLN 88 H -0.17 0.54 0.28 -0.55 8.47 8.57 3iy1A1 GLN 88 HA -0.14 0.19 1.02 -0.75 4.36 4.68 3iy1A1 GLN 88 HB2 -0.05 -0.04 0.15 -0.04 2.15 2.17 3iy1A1 GLN 88 HB3 -0.10 0.00 0.06 -0.04 2.02 1.94 3iy1A1 GLN 88 HG2 -0.07 0.07 0.25 -0.04 2.40 2.60 3iy1A1 GLN 88 HG3 -0.02 -0.06 -0.09 -0.04 2.39 2.18 3iy1A1 GLN 88 HE21 0.00 0.18 0.13 -0.04 6.97 7.24 3iy1A1 GLN 88 HE22 -0.03 -0.13 0.02 -0.04 7.69 7.52 3iy1A1 TYR 89 H 0.08 0.59 0.10 -0.55 8.29 8.50 3iy1A1 TYR 89 HA -0.06 0.16 0.72 -0.75 4.56 4.62 3iy1A1 TYR 89 HB2 -0.06 -0.01 -0.19 -0.04 3.06 2.75 3iy1A1 TYR 89 HB3 -0.03 -0.01 0.03 -0.04 2.98 2.93 3iy1A1 TYR 89 HD2 -0.07 -0.00 -0.08 -0.04 7.15 6.96 3iy1A1 TYR 89 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.66 3iy1A1 ASP 90 H 0.05 0.11 -0.02 -0.55 8.40 7.99 3iy1A1 ASP 90 HA 0.16 0.18 0.81 -0.75 4.63 5.02 3iy1A1 ASP 90 HB2 0.05 0.01 0.19 -0.04 2.71 2.92 3iy1A1 ASP 90 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 3iy1A1 SER 91 H 0.04 0.20 -0.03 -0.55 8.46 8.12 3iy1A1 SER 91 HA -0.01 0.10 0.67 -0.75 4.49 4.51 3iy1A1 SER 91 HB2 0.01 0.01 -0.25 -0.04 3.95 3.68 3iy1A1 SER 91 HB3 0.02 0.00 -0.06 -0.04 3.93 3.84 3iy1A1 SER 92 H 0.03 0.11 0.05 -0.55 8.46 8.11 3iy1A1 SER 92 HA 0.06 -0.06 0.39 -0.75 4.49 4.13 3iy1A1 SER 92 HB2 0.03 0.01 0.08 -0.04 3.95 4.04 3iy1A1 SER 92 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 3iy1A1 PRO 93 HA 0.02 -0.03 0.39 -0.51 4.44 4.31 3iy1A1 PRO 93 HB2 0.01 0.08 0.05 -0.04 2.28 2.37 3iy1A1 PRO 93 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 3iy1A1 PRO 93 HG2 0.01 0.07 -0.01 -0.04 2.03 2.05 3iy1A1 PRO 93 HG3 0.01 0.00 0.04 -0.04 2.03 2.05 3iy1A1 PRO 93 HD2 0.01 0.12 0.34 -0.04 3.68 4.11 3iy1A1 PRO 93 HD3 0.01 0.07 0.05 -0.04 3.65 3.74 3iy1A1 ARG 94 H -0.02 0.03 0.13 -0.55 8.46 8.05 3iy1A1 ARG 94 HA -0.04 0.21 0.50 -0.75 4.34 4.25 3iy1A1 ARG 94 HB2 -0.12 -0.05 0.12 -0.04 1.90 1.80 3iy1A1 ARG 94 HB3 -0.10 -0.04 0.14 -0.04 1.80 1.76 3iy1A1 ARG 94 HG2 -0.41 -0.01 -0.25 -0.04 1.67 0.96 3iy1A1 ARG 94 HG3 -0.21 0.24 0.00 -0.04 1.67 1.66 3iy1A1 ARG 94 HD2 -0.24 -0.03 -0.10 -0.04 3.22 2.81 3iy1A1 ARG 94 HD3 -0.34 -0.02 -0.17 -0.04 3.22 2.65 3iy1A1 THR 95 H -0.11 0.23 0.31 -0.55 8.28 8.17 3iy1A1 THR 95 HA 0.01 0.17 1.03 -0.75 4.39 4.84 3iy1A1 THR 95 HB -0.02 -0.04 0.10 -0.04 4.32 4.33 3iy1A1 THR 95 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 3iy1A1 PHE 96 H 0.18 0.18 0.18 -0.55 8.34 8.33 3iy1A1 PHE 96 HA -0.01 0.17 0.76 -0.75 4.62 4.80 3iy1A1 PHE 96 HB2 -0.02 -0.04 0.08 -0.04 3.15 3.12 3iy1A1 PHE 96 HB3 0.04 0.17 0.01 -0.04 3.06 3.25 3iy1A1 PHE 96 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.16 3iy1A1 PHE 96 HE2 -0.29 -0.02 -0.15 -0.04 7.38 6.89 3iy1A1 PHE 96 HZ -0.38 -0.02 -0.13 -0.04 7.32 6.75 3iy1A1 GLY 97 H 0.23 0.50 0.27 -0.55 8.43 8.88 3iy1A1 GLY 97 HA2 0.10 0.17 0.56 -0.51 4.01 4.33 3iy1A1 GLY 97 HA3 0.12 -0.09 0.26 -0.51 4.01 3.79 3iy1A1 GLY 98 H 0.10 0.08 0.16 -0.55 8.43 8.22 3iy1A1 GLY 98 HA2 0.13 0.07 0.26 -0.51 4.01 3.96 3iy1A1 GLY 98 HA3 0.08 0.02 0.38 -0.51 4.01 3.98 3iy1A1 GLY 99 H 0.05 -0.14 -0.32 -0.55 8.43 7.48 3iy1A1 GLY 99 HA2 -0.37 0.29 0.46 -0.51 4.01 3.88 3iy1A1 GLY 99 HA3 -0.34 0.15 0.74 -0.51 4.01 4.05 3iy1A1 THR 100 H -0.08 0.39 0.23 -0.55 8.28 8.27 3iy1A1 THR 100 HA 0.02 0.38 0.94 -0.75 4.39 4.98 3iy1A1 THR 100 HB 0.10 -0.16 0.11 -0.04 4.32 4.33 3iy1A1 THR 100 HG23 0.03 -0.01 -0.37 -0.04 1.22 0.83 3iy1A1 LYS 101 H 0.02 0.57 0.29 -0.55 8.42 8.75 3iy1A1 LYS 101 HA 0.07 0.15 0.85 -0.75 4.32 4.64 3iy1A1 LYS 101 HB2 0.02 -0.00 0.06 -0.04 1.87 1.90 3iy1A1 LYS 101 HB3 0.03 -0.02 0.21 -0.04 1.79 1.96 3iy1A1 LYS 101 HG2 0.04 -0.05 -0.43 -0.04 1.46 0.99 3iy1A1 LYS 101 HG3 0.04 0.04 -0.12 -0.04 1.46 1.38 3iy1A1 LYS 101 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3iy1A1 LYS 101 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 3iy1A1 LYS 101 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 3iy1A1 LYS 101 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 3iy1A1 LEU 102 H 0.16 0.68 0.43 -0.55 8.37 9.09 3iy1A1 LEU 102 HA 0.05 0.21 0.84 -0.75 4.35 4.70 3iy1A1 LEU 102 HB2 0.08 -0.02 0.01 -0.04 1.64 1.68 3iy1A1 LEU 102 HB3 0.29 0.06 0.27 -0.04 1.64 2.23 3iy1A1 LEU 102 HG 0.14 -0.06 -0.25 -0.04 1.64 1.42 3iy1A1 LEU 102 HD13 0.03 0.01 -0.21 -0.04 0.93 0.71 3iy1A1 LEU 102 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 3iy1A1 GLU 103 H 0.03 0.48 0.22 -0.55 8.60 8.80 3iy1A1 GLU 103 HA 0.04 0.15 0.98 -0.75 4.29 4.71 3iy1A1 GLU 103 HB2 0.02 0.03 -0.01 -0.04 2.09 2.09 3iy1A1 GLU 103 HB3 0.03 0.01 -0.13 -0.04 1.99 1.86 3iy1A1 GLU 103 HG2 0.02 0.00 -0.11 -0.04 2.34 2.21 3iy1A1 GLU 103 HG3 0.02 -0.06 -0.13 -0.04 2.34 2.12 3iy1A1 LEU 104 H 0.03 0.14 0.13 -0.55 8.37 8.12 3iy1A1 LEU 104 HA 0.02 0.19 0.55 -0.75 4.35 4.36 3iy1A1 LEU 104 HB2 0.03 -0.02 0.20 -0.04 1.64 1.81 3iy1A1 LEU 104 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 3iy1A1 LEU 104 HG 0.03 0.03 -0.12 -0.04 1.64 1.54 3iy1A1 LEU 104 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3iy1A1 LEU 104 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 3iy1A1 LYS 105 H 0.01 0.85 0.38 -0.55 8.42 9.10 3iy1A1 LYS 105 HA 0.01 0.03 0.56 -0.75 4.32 4.16 3iy1A1 LYS 105 HB2 0.00 0.00 -0.15 -0.04 1.87 1.68 3iy1A1 LYS 105 HB3 -0.00 -0.09 -0.04 -0.04 1.79 1.61 3iy1A1 LYS 105 HG2 -0.00 0.00 -0.10 -0.04 1.46 1.32 3iy1A1 LYS 105 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 3iy1A1 LYS 105 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 3iy1A1 LYS 105 HD3 -0.00 -0.02 -0.12 -0.04 1.68 1.50 3iy1A1 LYS 105 HE2 -0.01 0.06 -0.13 -0.04 2.99 2.87 3iy1A1 LYS 105 HE3 -0.01 -0.07 -0.33 -0.04 2.99 2.54 3iy1A1 ARG 106 H 0.01 0.19 0.22 -0.55 8.46 8.32 3iy1A1 ARG 106 HA 0.00 0.10 0.74 -0.75 4.34 4.43 3iy1A1 ARG 106 HB2 0.01 0.03 -0.19 -0.04 1.90 1.71 3iy1A1 ARG 106 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3iy1A1 ARG 106 HG2 0.00 -0.04 0.10 -0.04 1.67 1.69 3iy1A1 ARG 106 HG3 0.01 -0.05 0.06 -0.04 1.67 1.64 3iy1A1 ARG 106 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 3iy1A1 ARG 106 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 3iy1A1 ALA 107 H 0.00 0.11 0.05 -0.55 8.40 8.02 3iy1A1 ALA 107 HA 0.00 0.20 0.57 -0.75 4.34 4.36 3iy1A1 ALA 107 HB3 0.00 0.02 0.08 -0.04 1.41 1.47