============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 3 0.900 47.534 -37.228 140.963 -99.200 -91.000 TYR 27 0.840 42.758 -36.184 132.026 -99.200 -91.000 PHE 29 1.000 43.357 -29.609 130.711 -99.200 -91.000 TYR 32 0.840 37.695 -37.974 129.610 -99.200 -91.000 TRP 36 1.040 37.243 -26.022 138.525 -99.200 -91.000 TRP6 36 1.020 39.211 -25.885 139.819 -99.200 -91.000 TRP 47 1.040 29.118 -29.105 139.047 -99.200 -91.000 TRP6 47 1.020 28.018 -27.786 137.428 -99.200 -91.000 TRP 50 1.040 30.513 -27.735 131.605 -99.200 -91.000 TRP6 50 1.020 28.548 -29.024 131.898 -99.200 -91.000 PHE 52 1.000 33.267 -30.010 127.333 -99.200 -91.000 PHE 64 1.000 29.381 -21.635 143.956 -99.200 -91.000 TYR 80 0.840 45.811 -22.060 135.866 -99.200 -91.000 TYR 94 0.840 36.415 -23.050 146.980 -99.200 -91.000 PHE 95 1.000 37.520 -31.929 147.491 -99.200 -91.000 PHE 101 1.000 32.365 -46.227 131.382 -99.200 -91.000 PHE 107 1.000 31.526 -34.086 138.973 -99.200 -91.000 TYR 109 0.840 39.705 -40.911 136.684 -99.200 -91.000 TRP 110 1.040 35.991 -36.691 142.842 -99.200 -91.000 TRP6 110 1.020 34.570 -35.003 143.672 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iy0H1 ALA 1 HA 0.05 -0.04 0.19 -0.75 4.34 3.79 3iy0H1 ALA 1 HB3 0.02 -0.02 0.06 -0.04 1.41 1.42 3iy0H1 VAL 2 H 0.00 0.05 0.11 -0.55 8.24 7.85 3iy0H1 VAL 2 HA 0.01 0.14 0.57 -0.75 4.13 4.10 3iy0H1 VAL 2 HB -0.54 -0.05 0.07 -0.04 2.12 1.56 3iy0H1 VAL 2 HG13 -0.86 -0.01 -0.17 -0.04 0.97 -0.12 3iy0H1 VAL 2 HG23 -0.35 0.01 -0.03 -0.04 0.95 0.54 3iy0H1 HIS 3 H 0.12 0.42 0.31 -0.55 8.41 8.72 3iy0H1 HIS 3 HA 0.05 0.04 0.62 -0.75 4.63 4.58 3iy0H1 HIS 3 HB2 0.03 0.17 -0.47 -0.04 3.26 2.95 3iy0H1 HIS 3 HB3 0.02 -0.03 -0.09 -0.04 3.20 3.06 3iy0H1 HIS 3 HD2 0.01 -0.03 -0.33 -0.04 6.97 6.58 3iy0H1 HIS 3 HE1 0.04 -0.02 -0.01 -0.04 7.75 7.71 3iy0H1 LEU 4 H -0.53 0.29 0.09 -0.55 8.37 7.68 3iy0H1 LEU 4 HA -0.06 0.28 0.86 -0.75 4.35 4.68 3iy0H1 LEU 4 HB2 -0.12 0.03 -0.21 -0.04 1.64 1.30 3iy0H1 LEU 4 HB3 -0.12 -0.04 -0.16 -0.04 1.64 1.28 3iy0H1 LEU 4 HG -0.05 -0.05 -0.41 -0.04 1.64 1.09 3iy0H1 LEU 4 HD13 -0.17 -0.03 -0.44 -0.04 0.93 0.25 3iy0H1 LEU 4 HD23 0.05 0.05 -0.22 -0.04 0.89 0.73 3iy0H1 GLN 5 H -0.00 0.68 0.22 -0.55 8.47 8.81 3iy0H1 GLN 5 HA 0.02 0.09 0.98 -0.75 4.36 4.70 3iy0H1 GLN 5 HB2 0.37 0.01 0.00 -0.04 2.15 2.50 3iy0H1 GLN 5 HB3 0.10 0.01 0.19 -0.04 2.02 2.28 3iy0H1 GLN 5 HG2 0.09 -0.02 -0.02 -0.04 2.40 2.41 3iy0H1 GLN 5 HG3 0.07 0.06 -0.19 -0.04 2.39 2.29 3iy0H1 GLN 5 HE21 0.20 0.00 0.06 -0.04 6.97 7.19 3iy0H1 GLN 5 HE22 0.56 -0.01 0.00 -0.04 7.69 8.20 3iy0H1 GLN 6 H 0.03 0.09 0.22 -0.55 8.47 8.27 3iy0H1 GLN 6 HA 0.03 0.24 0.96 -0.75 4.36 4.84 3iy0H1 GLN 6 HB2 0.05 0.01 -0.00 -0.04 2.15 2.16 3iy0H1 GLN 6 HB3 0.07 0.12 0.05 -0.04 2.02 2.22 3iy0H1 GLN 6 HG2 -0.02 0.12 0.01 -0.04 2.40 2.47 3iy0H1 GLN 6 HG3 -0.00 -0.14 -0.03 -0.04 2.39 2.18 3iy0H1 GLN 6 HE21 0.08 0.59 0.19 -0.04 6.97 7.79 3iy0H1 GLN 6 HE22 0.14 0.09 -0.04 -0.04 7.69 7.84 3iy0H1 SER 7 H 0.07 0.24 0.24 -0.55 8.46 8.46 3iy0H1 SER 7 HA 0.04 0.08 0.54 -0.75 4.49 4.40 3iy0H1 SER 7 HB2 0.05 0.03 0.15 -0.04 3.95 4.13 3iy0H1 SER 7 HB3 0.05 -0.02 0.13 -0.04 3.93 4.05 3iy0H1 GLY 8 H 0.04 0.04 0.16 -0.55 8.43 8.13 3iy0H1 GLY 8 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 3iy0H1 GLY 8 HA3 0.03 0.01 0.39 -0.51 4.01 3.94 3iy0H1 THR 9 H 0.02 0.03 0.20 -0.55 8.28 7.99 3iy0H1 THR 9 HA 0.03 0.13 0.52 -0.75 4.39 4.32 3iy0H1 THR 9 HB 0.02 -0.05 0.11 -0.04 4.32 4.36 3iy0H1 THR 9 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 3iy0H1 GLU 10 H 0.04 0.80 0.42 -0.55 8.60 9.31 3iy0H1 GLU 10 HA 0.02 0.13 0.98 -0.75 4.29 4.67 3iy0H1 GLU 10 HB2 0.04 0.07 0.06 -0.04 2.09 2.21 3iy0H1 GLU 10 HB3 0.03 -0.09 0.03 -0.04 1.99 1.91 3iy0H1 GLU 10 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.16 3iy0H1 GLU 10 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 3iy0H1 LEU 11 H 0.02 0.23 0.13 -0.55 8.37 8.20 3iy0H1 LEU 11 HA 0.02 0.21 0.93 -0.75 4.35 4.75 3iy0H1 LEU 11 HB2 0.01 -0.02 0.19 -0.04 1.64 1.79 3iy0H1 LEU 11 HB3 0.01 0.02 0.05 -0.04 1.64 1.68 3iy0H1 LEU 11 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 3iy0H1 LEU 11 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 3iy0H1 LEU 11 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 3iy0H1 VAL 12 H 0.02 0.77 0.35 -0.55 8.24 8.83 3iy0H1 VAL 12 HA 0.01 0.15 1.02 -0.75 4.13 4.55 3iy0H1 VAL 12 HB 0.00 0.13 -0.03 -0.04 2.12 2.18 3iy0H1 VAL 12 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.59 3iy0H1 VAL 12 HG23 0.02 0.02 -0.29 -0.04 0.95 0.65 3iy0H1 ALA 13 H 0.00 0.12 0.17 -0.55 8.40 8.14 3iy0H1 ALA 13 HA 0.01 0.21 0.69 -0.75 4.34 4.49 3iy0H1 ALA 13 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 3iy0H1 PRO 14 HA 0.00 0.41 0.46 -0.51 4.44 4.81 3iy0H1 PRO 14 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.21 3iy0H1 PRO 14 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 3iy0H1 PRO 14 HG2 0.00 -0.05 0.01 -0.04 2.03 1.94 3iy0H1 PRO 14 HG3 0.01 0.00 -0.04 -0.04 2.03 1.96 3iy0H1 PRO 14 HD2 0.00 0.04 0.05 -0.04 3.68 3.73 3iy0H1 PRO 14 HD3 0.01 0.09 -0.20 -0.04 3.65 3.51 3iy0H1 GLY 15 H -0.00 0.22 0.01 -0.55 8.43 8.10 3iy0H1 GLY 15 HA2 -0.01 -0.10 0.28 -0.51 4.01 3.66 3iy0H1 GLY 15 HA3 -0.01 -0.02 0.43 -0.51 4.01 3.91 3iy0H1 GLY 16 H -0.01 -0.05 0.07 -0.55 8.43 7.89 3iy0H1 GLY 16 HA2 -0.02 -0.13 0.45 -0.51 4.01 3.80 3iy0H1 GLY 16 HA3 -0.01 0.17 0.50 -0.51 4.01 4.16 3iy0H1 GLY 17 H -0.03 -0.02 0.19 -0.55 8.43 8.03 3iy0H1 GLY 17 HA2 -0.04 0.28 0.93 -0.51 4.01 4.67 3iy0H1 GLY 17 HA3 -0.04 0.01 0.47 -0.51 4.01 3.94 3iy0H1 VAL 18 H -0.07 0.38 0.29 -0.55 8.24 8.29 3iy0H1 VAL 18 HA -0.04 0.13 0.80 -0.75 4.13 4.27 3iy0H1 VAL 18 HB -0.03 0.08 -0.16 -0.04 2.12 1.98 3iy0H1 VAL 18 HG13 -0.07 -0.01 -0.06 -0.04 0.97 0.79 3iy0H1 VAL 18 HG23 -0.02 -0.00 -0.12 -0.04 0.95 0.76 3iy0H1 LYS 19 H -0.04 0.22 0.14 -0.55 8.42 8.19 3iy0H1 LYS 19 HA -0.11 0.17 0.96 -0.75 4.32 4.59 3iy0H1 LYS 19 HB2 -0.08 -0.01 -0.03 -0.04 1.87 1.71 3iy0H1 LYS 19 HB3 -0.04 -0.00 0.08 -0.04 1.79 1.79 3iy0H1 LYS 19 HG2 0.01 0.03 -0.23 -0.04 1.46 1.22 3iy0H1 LYS 19 HG3 -0.08 -0.02 -0.19 -0.04 1.46 1.13 3iy0H1 LYS 19 HD2 -0.12 0.00 -0.07 -0.04 1.69 1.46 3iy0H1 LYS 19 HD3 -0.18 -0.01 -0.08 -0.04 1.68 1.37 3iy0H1 LYS 19 HE2 -0.51 -0.01 -0.13 -0.04 2.99 2.30 3iy0H1 LYS 19 HE3 -0.12 0.01 -0.12 -0.04 2.99 2.72 3iy0H1 LEU 20 H -0.15 0.60 0.20 -0.55 8.37 8.47 3iy0H1 LEU 20 HA 0.05 0.17 0.88 -0.75 4.35 4.71 3iy0H1 LEU 20 HB2 -0.17 0.03 0.12 -0.04 1.64 1.58 3iy0H1 LEU 20 HB3 0.13 0.02 0.03 -0.04 1.64 1.78 3iy0H1 LEU 20 HG 0.03 0.05 -0.06 -0.04 1.64 1.62 3iy0H1 LEU 20 HD13 -0.10 0.04 -0.36 -0.04 0.93 0.46 3iy0H1 LEU 20 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 3iy0H1 SER 21 H 0.12 0.12 0.24 -0.55 8.46 8.39 3iy0H1 SER 21 HA -0.03 0.40 1.26 -0.75 4.49 5.36 3iy0H1 SER 21 HB2 -0.38 -0.01 0.05 -0.04 3.95 3.57 3iy0H1 SER 21 HB3 0.08 0.02 -0.11 -0.04 3.93 3.88 3iy0H1 CYS 22 H -0.16 0.48 0.27 -0.55 8.50 8.54 3iy0H1 CYS 22 HA -0.02 0.20 0.76 -0.75 4.58 4.77 3iy0H1 CYS 22 HB2 -0.10 0.02 -0.21 -0.04 2.97 2.63 3iy0H1 CYS 22 HB3 -0.01 -0.06 0.13 -0.04 2.97 2.98 3iy0H1 GLY 23 H -0.04 0.60 0.25 -0.55 8.43 8.69 3iy0H1 GLY 23 HA2 -0.14 0.09 0.70 -0.51 4.01 4.16 3iy0H1 GLY 23 HA3 -0.06 0.02 0.37 -0.51 4.01 3.83 3iy0H1 ALA 24 H -0.15 0.76 0.43 -0.55 8.40 8.90 3iy0H1 ALA 24 HA 0.04 0.23 1.02 -0.75 4.34 4.87 3iy0H1 ALA 24 HB3 0.11 -0.01 0.09 -0.04 1.41 1.57 3iy0H1 SER 25 H 0.06 0.68 0.42 -0.55 8.46 9.07 3iy0H1 SER 25 HA -0.13 0.12 0.96 -0.75 4.49 4.69 3iy0H1 SER 25 HB2 -0.02 -0.06 0.10 -0.04 3.95 3.92 3iy0H1 SER 25 HB3 -0.03 0.03 -0.16 -0.04 3.93 3.74 3iy0H1 GLY 26 H -0.04 0.12 0.15 -0.55 8.43 8.12 3iy0H1 GLY 26 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 3iy0H1 GLY 26 HA3 0.06 0.33 0.61 -0.51 4.01 4.51 3iy0H1 TYR 27 H -0.16 0.21 -0.23 -0.55 8.29 7.56 3iy0H1 TYR 27 HA 0.02 0.12 0.55 -0.75 4.56 4.49 3iy0H1 TYR 27 HB2 0.04 -0.01 -0.00 -0.04 3.06 3.04 3iy0H1 TYR 27 HB3 -0.10 0.11 -0.26 -0.04 2.98 2.69 3iy0H1 TYR 27 HD2 0.01 0.11 -0.34 -0.04 7.15 6.89 3iy0H1 TYR 27 HE2 -0.05 0.06 -0.12 -0.04 6.85 6.69 3iy0H1 THR 28 H 0.18 0.18 0.07 -0.55 8.28 8.17 3iy0H1 THR 28 HA 0.02 0.04 0.51 -0.75 4.39 4.21 3iy0H1 THR 28 HB 0.12 0.01 0.16 -0.04 4.32 4.56 3iy0H1 THR 28 HG23 0.06 -0.03 -0.03 -0.04 1.22 1.17 3iy0H1 PHE 29 H 0.06 0.16 0.25 -0.55 8.34 8.26 3iy0H1 PHE 29 HA -0.21 0.15 0.28 -0.75 4.62 4.09 3iy0H1 PHE 29 HB2 -0.17 0.10 0.23 -0.04 3.15 3.27 3iy0H1 PHE 29 HB3 -0.05 -0.13 0.16 -0.04 3.06 3.00 3iy0H1 PHE 29 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 3iy0H1 PHE 29 HE2 0.02 -0.00 -0.20 -0.04 7.38 7.15 3iy0H1 PHE 29 HZ 0.04 -0.01 -0.40 -0.04 7.32 6.91 3iy0H1 THR 30 H 0.15 0.04 -0.12 -0.55 8.28 7.81 3iy0H1 THR 30 HA -0.05 0.05 0.29 -0.75 4.39 3.93 3iy0H1 THR 30 HB 0.07 0.05 -0.13 -0.04 4.32 4.27 3iy0H1 THR 30 HG23 0.13 -0.01 0.03 -0.04 1.22 1.33 3iy0H1 ASN 31 H 0.09 0.21 -0.48 -0.55 8.53 7.79 3iy0H1 ASN 31 HA -0.06 0.03 0.40 -0.75 4.76 4.37 3iy0H1 ASN 31 HB2 0.15 0.23 0.04 -0.04 2.88 3.26 3iy0H1 ASN 31 HB3 -0.24 -0.01 0.03 -0.04 2.79 2.52 3iy0H1 ASN 31 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 3iy0H1 ASN 31 HD22 0.10 0.00 0.05 -0.04 7.74 7.85 3iy0H1 TYR 32 H 0.10 0.44 -0.27 -0.55 8.29 8.01 3iy0H1 TYR 32 HA -0.09 0.14 0.95 -0.75 4.56 4.81 3iy0H1 TYR 32 HB2 -0.09 0.02 -0.04 -0.04 3.06 2.90 3iy0H1 TYR 32 HB3 -0.20 0.02 0.03 -0.04 2.98 2.78 3iy0H1 TYR 32 HD2 -0.04 -0.05 -0.11 -0.04 7.15 6.91 3iy0H1 TYR 32 HE2 -0.03 0.07 -0.15 -0.04 6.85 6.70 3iy0H1 ASP 33 H -0.29 0.08 0.16 -0.55 8.40 7.80 3iy0H1 ASP 33 HA -0.59 0.16 0.83 -0.75 4.63 4.29 3iy0H1 ASP 33 HB2 -1.06 0.03 -0.07 -0.04 2.71 1.56 3iy0H1 ASP 33 HB3 -2.72 -0.07 0.01 -0.04 2.70 -0.12 3iy0H1 MET 34 H -0.20 0.55 0.38 -0.55 8.47 8.65 3iy0H1 MET 34 HA -0.23 0.20 0.94 -0.75 4.52 4.66 3iy0H1 MET 34 HB2 -0.11 0.01 0.03 -0.04 2.15 2.05 3iy0H1 MET 34 HB3 0.07 -0.05 0.07 -0.04 2.03 2.08 3iy0H1 MET 34 HG2 -0.09 -0.07 -0.07 -0.04 2.63 2.37 3iy0H1 MET 34 HG3 -0.54 0.11 -0.05 -0.04 2.56 2.04 3iy0H1 MET 34 HE3 0.13 -0.01 -0.12 -0.04 2.10 2.06 3iy0H1 ASN 35 H -0.41 0.80 0.44 -0.55 8.53 8.82 3iy0H1 ASN 35 HA 0.13 0.26 1.16 -0.75 4.76 5.56 3iy0H1 ASN 35 HB2 -0.70 0.10 0.00 -0.04 2.88 2.24 3iy0H1 ASN 35 HB3 -0.03 -0.06 -0.01 -0.04 2.79 2.65 3iy0H1 ASN 35 HD21 0.07 -0.06 -0.21 -0.04 7.03 6.80 3iy0H1 ASN 35 HD22 -0.16 0.13 -0.18 -0.04 7.74 7.48 3iy0H1 TRP 36 H -0.04 0.42 0.38 -0.55 7.97 8.18 3iy0H1 TRP 36 HA -0.13 0.35 1.09 -0.75 4.62 5.17 3iy0H1 TRP 36 HB2 -0.27 -0.07 0.07 -0.04 3.23 2.92 3iy0H1 TRP 36 HB3 -0.14 0.05 -0.01 -0.04 3.23 3.09 3iy0H1 TRP 36 HD1 -0.10 0.06 -0.34 -0.04 7.22 6.80 3iy0H1 TRP 36 HE1 -0.02 -0.01 -0.29 -0.04 10.20 9.84 3iy0H1 TRP 36 HE3 -0.01 0.06 -0.15 -0.04 7.59 7.44 3iy0H1 TRP 36 HZ2 -0.03 -0.04 -0.55 -0.04 7.44 6.78 3iy0H1 TRP 36 HZ3 -0.01 -0.00 -0.26 -0.04 7.13 6.82 3iy0H1 TRP 36 HH2 -0.05 -0.00 -0.49 -0.04 7.19 6.61 3iy0H1 VAL 37 H 0.18 0.64 0.32 -0.55 8.24 8.83 3iy0H1 VAL 37 HA 0.11 0.11 1.05 -0.75 4.13 4.65 3iy0H1 VAL 37 HB 0.41 -0.04 -0.04 -0.04 2.12 2.40 3iy0H1 VAL 37 HG13 0.43 0.02 -0.25 -0.04 0.97 1.13 3iy0H1 VAL 37 HG23 0.31 -0.03 -0.27 -0.04 0.95 0.92 3iy0H1 ARG 38 H 0.14 0.87 0.38 -0.55 8.46 9.30 3iy0H1 ARG 38 HA -0.00 0.22 1.06 -0.75 4.34 4.86 3iy0H1 ARG 38 HB2 0.16 -0.04 -0.04 -0.04 1.90 1.94 3iy0H1 ARG 38 HB3 0.15 0.01 0.08 -0.04 1.80 2.00 3iy0H1 ARG 38 HG2 -0.03 0.02 -0.28 -0.04 1.67 1.34 3iy0H1 ARG 38 HG3 -0.52 0.02 -0.07 -0.04 1.67 1.07 3iy0H1 ARG 38 HD2 0.15 0.09 -0.16 -0.04 3.22 3.26 3iy0H1 ARG 38 HD3 0.53 -0.06 -0.11 -0.04 3.22 3.54 3iy0H1 GLN 39 H -0.14 0.56 0.27 -0.55 8.47 8.62 3iy0H1 GLN 39 HA 0.10 0.32 0.81 -0.75 4.36 4.83 3iy0H1 GLN 39 HB2 0.26 -0.04 -0.12 -0.04 2.15 2.21 3iy0H1 GLN 39 HB3 0.18 -0.00 0.06 -0.04 2.02 2.21 3iy0H1 GLN 39 HG2 0.08 -0.04 -0.34 -0.04 2.40 2.06 3iy0H1 GLN 39 HG3 0.09 0.05 -0.22 -0.04 2.39 2.27 3iy0H1 GLN 39 HE21 0.02 -0.02 -0.08 -0.04 6.97 6.85 3iy0H1 GLN 39 HE22 0.05 0.01 -0.11 -0.04 7.69 7.60 3iy0H1 ARG 40 H 0.05 0.53 0.09 -0.55 8.46 8.58 3iy0H1 ARG 40 HA -0.01 0.14 0.89 -0.75 4.34 4.60 3iy0H1 ARG 40 HB2 0.04 -0.01 -0.02 -0.04 1.90 1.88 3iy0H1 ARG 40 HB3 0.02 0.03 0.03 -0.04 1.80 1.84 3iy0H1 ARG 40 HG2 -0.01 0.32 0.14 -0.04 1.67 2.08 3iy0H1 ARG 40 HG3 -0.03 -0.14 -0.28 -0.04 1.67 1.17 3iy0H1 ARG 40 HD2 0.05 0.10 -0.16 -0.04 3.22 3.17 3iy0H1 ARG 40 HD3 0.06 -0.10 -0.08 -0.04 3.22 3.07 3iy0H1 PRO 41 HA 0.02 0.02 0.36 -0.51 4.44 4.33 3iy0H1 PRO 41 HB2 0.01 -0.10 0.20 -0.04 2.28 2.35 3iy0H1 PRO 41 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3iy0H1 PRO 41 HG2 0.01 0.05 0.11 -0.04 2.03 2.15 3iy0H1 PRO 41 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3iy0H1 PRO 41 HD2 0.01 0.20 0.24 -0.04 3.68 4.09 3iy0H1 PRO 41 HD3 -0.00 0.14 0.24 -0.04 3.65 3.98 3iy0H1 GLY 42 H 0.02 0.16 0.06 -0.55 8.43 8.12 3iy0H1 GLY 42 HA2 0.02 0.13 0.84 -0.51 4.01 4.49 3iy0H1 GLY 42 HA3 0.02 0.02 0.31 -0.51 4.01 3.84 3iy0H1 ALA 43 H 0.03 0.13 0.08 -0.55 8.40 8.09 3iy0H1 ALA 43 HA 0.04 -0.03 0.31 -0.75 4.34 3.91 3iy0H1 ALA 43 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 3iy0H1 GLY 44 H 0.04 0.23 -0.51 -0.55 8.43 7.64 3iy0H1 GLY 44 HA2 0.05 0.10 0.26 -0.51 4.01 3.92 3iy0H1 GLY 44 HA3 0.06 -0.01 0.36 -0.51 4.01 3.92 3iy0H1 LEU 45 H 0.09 0.08 0.17 -0.55 8.37 8.16 3iy0H1 LEU 45 HA 0.16 0.28 0.90 -0.75 4.35 4.94 3iy0H1 LEU 45 HB2 0.11 -0.05 0.19 -0.04 1.64 1.84 3iy0H1 LEU 45 HB3 0.21 -0.02 -0.04 -0.04 1.64 1.74 3iy0H1 LEU 45 HG 0.07 -0.03 -0.01 -0.04 1.64 1.63 3iy0H1 LEU 45 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 3iy0H1 LEU 45 HD23 0.21 0.02 -0.10 -0.04 0.89 0.98 3iy0H1 GLU 46 H 0.20 0.89 0.37 -0.55 8.60 9.51 3iy0H1 GLU 46 HA 0.24 0.11 0.97 -0.75 4.29 4.86 3iy0H1 GLU 46 HB2 0.26 0.03 -0.01 -0.04 2.09 2.33 3iy0H1 GLU 46 HB3 0.34 0.01 -0.10 -0.04 1.99 2.21 3iy0H1 GLU 46 HG2 0.20 -0.05 -0.00 -0.04 2.34 2.45 3iy0H1 GLU 46 HG3 0.17 0.12 -0.45 -0.04 2.34 2.14 3iy0H1 TRP 47 H 0.42 0.14 0.14 -0.55 7.97 8.11 3iy0H1 TRP 47 HA 0.14 0.06 0.61 -0.75 4.62 4.68 3iy0H1 TRP 47 HB2 0.18 0.01 0.09 -0.04 3.23 3.46 3iy0H1 TRP 47 HB3 0.12 -0.02 0.11 -0.04 3.23 3.39 3iy0H1 TRP 47 HD1 0.40 -0.00 -0.06 -0.04 7.22 7.52 3iy0H1 TRP 47 HE1 0.36 0.01 -0.08 -0.04 10.20 10.44 3iy0H1 TRP 47 HE3 0.06 -0.03 -0.18 -0.04 7.59 7.40 3iy0H1 TRP 47 HZ2 0.46 0.02 -0.21 -0.04 7.44 7.66 3iy0H1 TRP 47 HZ3 -0.11 -0.03 -0.23 -0.04 7.13 6.73 3iy0H1 TRP 47 HH2 -0.64 0.01 -0.16 -0.04 7.19 6.36 3iy0H1 ILE 48 H -0.59 0.77 0.51 -0.55 8.25 8.39 3iy0H1 ILE 48 HA -0.81 0.11 0.82 -0.75 4.18 3.54 3iy0H1 ILE 48 HB -0.33 0.12 -0.05 -0.04 1.89 1.58 3iy0H1 ILE 48 HG12 -1.90 -0.02 -0.10 -0.04 1.49 -0.57 3iy0H1 ILE 48 HG13 -0.87 0.03 -0.21 -0.04 1.21 0.12 3iy0H1 ILE 48 HG23 -0.41 -0.00 -0.23 -0.04 0.93 0.24 3iy0H1 ILE 48 HD13 -0.09 -0.00 -0.24 -0.04 0.88 0.50 3iy0H1 GLY 49 H -1.09 0.29 0.36 -0.55 8.43 7.45 3iy0H1 GLY 49 HA2 -1.86 -0.00 0.39 -0.51 4.01 2.02 3iy0H1 GLY 49 HA3 -0.61 0.14 0.66 -0.51 4.01 3.69 3iy0H1 TRP 50 H -0.20 0.65 0.39 -0.55 7.97 8.26 3iy0H1 TRP 50 HA 0.10 0.33 1.13 -0.75 4.62 5.41 3iy0H1 TRP 50 HB2 0.04 0.07 0.04 -0.04 3.23 3.33 3iy0H1 TRP 50 HB3 0.40 -0.06 -0.12 -0.04 3.23 3.40 3iy0H1 TRP 50 HD1 0.16 0.04 -0.70 -0.04 7.22 6.68 3iy0H1 TRP 50 HE1 0.33 -0.03 -0.14 -0.04 10.20 10.32 3iy0H1 TRP 50 HE3 0.52 0.01 -0.12 -0.04 7.59 7.96 3iy0H1 TRP 50 HZ2 0.20 -0.00 -0.06 -0.04 7.44 7.54 3iy0H1 TRP 50 HZ3 -0.06 -0.00 -0.07 -0.04 7.13 6.96 3iy0H1 TRP 50 HH2 0.09 0.00 -0.06 -0.04 7.19 7.18 3iy0H1 ILE 51 H 0.25 0.55 0.31 -0.55 8.25 8.82 3iy0H1 ILE 51 HA 0.38 0.35 0.71 -0.75 4.18 4.86 3iy0H1 ILE 51 HB 0.18 -0.08 -0.19 -0.04 1.89 1.76 3iy0H1 ILE 51 HG12 0.29 -0.04 -0.30 -0.04 1.49 1.40 3iy0H1 ILE 51 HG13 0.22 -0.09 0.02 -0.04 1.21 1.31 3iy0H1 ILE 51 HG23 0.15 0.16 -0.01 -0.04 0.93 1.20 3iy0H1 ILE 51 HD13 0.29 -0.04 -0.37 -0.04 0.88 0.72 3iy0H1 PHE 52 H 0.36 0.31 0.18 -0.55 8.34 8.63 3iy0H1 PHE 52 HA -0.04 0.28 0.91 -0.75 4.62 5.02 3iy0H1 PHE 52 HB2 0.07 -0.09 0.21 -0.04 3.15 3.31 3iy0H1 PHE 52 HB3 -0.00 -0.15 0.07 -0.04 3.06 2.93 3iy0H1 PHE 52 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 3iy0H1 PHE 52 HE2 -0.34 0.05 -0.07 -0.04 7.38 6.97 3iy0H1 PHE 52 HZ -0.31 0.02 -0.03 -0.04 7.32 6.95 3iy0H1 PRO 53 HA 0.14 0.11 0.42 -0.51 4.44 4.60 3iy0H1 PRO 53 HB2 -0.09 -0.05 -0.11 -0.04 2.28 1.99 3iy0H1 PRO 53 HB3 0.14 -0.05 -0.06 -0.04 2.02 2.01 3iy0H1 PRO 53 HG2 -1.03 0.33 0.01 -0.04 2.03 1.30 3iy0H1 PRO 53 HG3 -0.44 -0.02 -0.06 -0.04 2.03 1.48 3iy0H1 PRO 53 HD2 -0.10 0.25 0.17 -0.04 3.68 3.95 3iy0H1 PRO 53 HD3 -0.23 0.19 0.42 -0.04 3.65 3.99 3iy0H1 GLY 54 H 0.17 0.06 -0.33 -0.55 8.43 7.78 3iy0H1 GLY 54 HA2 0.07 0.09 0.52 -0.51 4.01 4.18 3iy0H1 GLY 54 HA3 0.06 0.05 0.27 -0.51 4.01 3.88 3iy0H1 ASP 55 H 0.12 -0.07 -0.06 -0.55 8.40 7.84 3iy0H1 ASP 55 HA 0.06 0.27 0.79 -0.75 4.63 4.99 3iy0H1 ASP 55 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 3iy0H1 ASP 55 HB3 0.01 0.06 -0.16 -0.04 2.70 2.57 3iy0H1 GLY 56 H 0.15 0.38 0.22 -0.55 8.43 8.63 3iy0H1 GLY 56 HA2 0.14 0.06 0.38 -0.51 4.01 4.08 3iy0H1 GLY 56 HA3 0.10 0.14 0.65 -0.51 4.01 4.38 3iy0H1 SER 57 H 0.21 -0.09 0.07 -0.55 8.46 8.11 3iy0H1 SER 57 HA 0.16 0.13 0.43 -0.75 4.49 4.46 3iy0H1 SER 57 HB2 0.47 -0.13 0.07 -0.04 3.95 4.32 3iy0H1 SER 57 HB3 0.31 0.04 0.03 -0.04 3.93 4.26 3iy0H1 ALA 58 H 0.15 0.15 0.13 -0.55 8.40 8.29 3iy0H1 ALA 58 HA 0.18 0.36 1.02 -0.75 4.34 5.15 3iy0H1 ALA 58 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3iy0H1 ARG 59 H -0.13 0.34 0.13 -0.55 8.46 8.26 3iy0H1 ARG 59 HA -0.14 0.19 1.02 -0.75 4.34 4.65 3iy0H1 ARG 59 HB2 -0.25 -0.03 -0.00 -0.04 1.90 1.58 3iy0H1 ARG 59 HB3 -1.78 -0.07 0.11 -0.04 1.80 0.02 3iy0H1 ARG 59 HG2 -0.42 -0.01 -0.16 -0.04 1.67 1.04 3iy0H1 ARG 59 HG3 -0.18 0.05 0.08 -0.04 1.67 1.57 3iy0H1 ARG 59 HD2 0.03 -0.00 -0.02 -0.04 3.22 3.18 3iy0H1 ARG 59 HD3 -0.50 -0.03 -0.05 -0.04 3.22 2.60 3iy0H1 GLY 60 H -0.12 0.21 0.15 -0.55 8.43 8.13 3iy0H1 GLY 60 HA2 -0.32 0.15 1.20 -0.51 4.01 4.53 3iy0H1 GLY 60 HA3 -0.13 0.14 0.22 -0.51 4.01 3.72 3iy0H1 ASN 61 H -0.27 0.76 0.31 -0.55 8.53 8.79 3iy0H1 ASN 61 HA 0.19 -0.02 0.47 -0.75 4.76 4.64 3iy0H1 ASN 61 HB2 0.02 0.10 0.04 -0.04 2.88 3.00 3iy0H1 ASN 61 HB3 0.22 -0.02 0.22 -0.04 2.79 3.17 3iy0H1 ASN 61 HD21 0.33 -0.07 0.05 -0.04 7.03 7.29 3iy0H1 ASN 61 HD22 0.50 0.20 0.05 -0.04 7.74 8.45 3iy0H1 GLU 62 H 0.10 0.17 0.24 -0.55 8.60 8.56 3iy0H1 GLU 62 HA 0.03 0.10 0.42 -0.75 4.29 4.09 3iy0H1 GLU 62 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 3iy0H1 GLU 62 HB3 0.04 0.06 0.18 -0.04 1.99 2.23 3iy0H1 GLU 62 HG2 0.09 -0.41 0.15 -0.04 2.34 2.13 3iy0H1 GLU 62 HG3 0.05 0.06 0.01 -0.04 2.34 2.41 3iy0H1 LYS 63 H 0.11 0.07 -0.27 -0.55 8.42 7.77 3iy0H1 LYS 63 HA -0.06 0.05 0.36 -0.75 4.32 3.92 3iy0H1 LYS 63 HB2 0.15 0.06 -0.04 -0.04 1.87 2.00 3iy0H1 LYS 63 HB3 -0.19 0.03 0.05 -0.04 1.79 1.64 3iy0H1 LYS 63 HG2 0.04 -0.05 0.03 -0.04 1.46 1.44 3iy0H1 LYS 63 HG3 0.13 -0.01 0.03 -0.04 1.46 1.58 3iy0H1 LYS 63 HD2 0.06 0.05 -0.00 -0.04 1.69 1.76 3iy0H1 LYS 63 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 3iy0H1 LYS 63 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 3iy0H1 LYS 63 HE3 0.10 0.01 0.01 -0.04 2.99 3.07 3iy0H1 PHE 64 H 0.20 0.69 -0.46 -0.55 8.34 8.21 3iy0H1 PHE 64 HA -0.02 0.10 0.84 -0.75 4.62 4.78 3iy0H1 PHE 64 HB2 -0.09 0.15 0.08 -0.04 3.15 3.24 3iy0H1 PHE 64 HB3 -0.08 -0.08 0.10 -0.04 3.06 2.95 3iy0H1 PHE 64 HD2 -0.01 -0.06 -0.10 -0.04 7.28 7.07 3iy0H1 PHE 64 HE2 0.10 0.01 -0.14 -0.04 7.38 7.31 3iy0H1 PHE 64 HZ 0.09 0.02 -0.13 -0.04 7.32 7.26 3iy0H1 GLY 65 H 0.01 0.50 -0.22 -0.55 8.43 8.18 3iy0H1 GLY 65 HA2 0.01 0.04 0.30 -0.51 4.01 3.85 3iy0H1 GLY 65 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 3iy0H1 GLY 66 H -0.02 0.03 -0.11 -0.55 8.43 7.78 3iy0H1 GLY 66 HA2 -0.02 0.21 0.64 -0.51 4.01 4.34 3iy0H1 GLY 66 HA3 -0.02 -0.04 0.25 -0.51 4.01 3.70 3iy0H1 ALA 67 H -0.01 0.01 -0.14 -0.55 8.40 7.72 3iy0H1 ALA 67 HA -0.02 -0.08 0.35 -0.75 4.34 3.84 3iy0H1 ALA 67 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 3iy0H1 ALA 68 H 0.01 0.42 -0.36 -0.55 8.40 7.92 3iy0H1 ALA 68 HA -0.12 0.40 1.28 -0.75 4.34 5.15 3iy0H1 ALA 68 HB3 -0.13 -0.02 -0.15 -0.04 1.41 1.06 3iy0H1 ALA 69 H -0.18 0.80 0.26 -0.55 8.40 8.74 3iy0H1 ALA 69 HA -0.09 0.19 0.94 -0.75 4.34 4.62 3iy0H1 ALA 69 HB3 -0.08 -0.01 0.02 -0.04 1.41 1.29 3iy0H1 LEU 70 H -0.10 0.22 0.02 -0.55 8.37 7.96 3iy0H1 LEU 70 HA -0.21 0.26 0.94 -0.75 4.35 4.58 3iy0H1 LEU 70 HB2 -0.01 0.02 0.07 -0.04 1.64 1.68 3iy0H1 LEU 70 HB3 0.04 0.01 -0.14 -0.04 1.64 1.52 3iy0H1 LEU 70 HG -0.21 -0.01 -0.23 -0.04 1.64 1.16 3iy0H1 LEU 70 HD13 0.06 0.02 -0.38 -0.04 0.93 0.59 3iy0H1 LEU 70 HD23 -0.78 -0.01 -0.22 -0.04 0.89 -0.16 3iy0H1 ALA 71 H 0.00 0.49 0.32 -0.55 8.40 8.66 3iy0H1 ALA 71 HA 0.08 0.20 0.91 -0.75 4.34 4.78 3iy0H1 ALA 71 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.35 3iy0H1 ALA 72 H 0.16 0.26 0.17 -0.55 8.40 8.44 3iy0H1 ALA 72 HA 0.33 0.11 1.02 -0.75 4.34 5.05 3iy0H1 ALA 72 HB3 0.33 0.01 -0.09 -0.04 1.41 1.62 3iy0H1 ALA 73 H 0.22 0.72 0.27 -0.55 8.40 9.07 3iy0H1 ALA 73 HA 0.13 0.17 1.12 -0.75 4.34 5.00 3iy0H1 ALA 73 HB3 0.17 0.02 0.04 -0.04 1.41 1.59 3iy0H1 ALA 74 H 0.10 0.22 0.16 -0.55 8.40 8.34 3iy0H1 ALA 74 HA 0.00 -0.02 0.58 -0.75 4.34 4.15 3iy0H1 ALA 74 HB3 0.10 0.05 0.13 -0.04 1.41 1.66 3iy0H1 ALA 75 H -0.03 0.15 0.19 -0.55 8.40 8.17 3iy0H1 ALA 75 HA -0.03 0.03 0.37 -0.75 4.34 3.96 3iy0H1 ALA 75 HB3 -0.00 0.09 0.11 -0.04 1.41 1.57 3iy0H1 GLY 76 H -0.12 -0.10 -1.04 -0.55 8.43 6.63 3iy0H1 GLY 76 HA2 -0.08 0.21 0.86 -0.51 4.01 4.49 3iy0H1 GLY 76 HA3 -0.09 0.08 0.29 -0.51 4.01 3.78 3iy0H1 GLY 77 H -0.40 -0.06 0.25 -0.55 8.43 7.67 3iy0H1 GLY 77 HA2 -1.01 -0.10 0.40 -0.51 4.01 2.79 3iy0H1 GLY 77 HA3 -0.41 0.20 0.63 -0.51 4.01 3.93 3iy0H1 THR 78 H -0.53 0.15 -0.13 -0.55 8.28 7.21 3iy0H1 THR 78 HA -0.32 0.33 1.04 -0.75 4.39 4.68 3iy0H1 THR 78 HB -0.15 -0.03 0.04 -0.04 4.32 4.13 3iy0H1 THR 78 HG23 -0.61 -0.01 -0.23 -0.04 1.22 0.33 3iy0H1 ALA 79 H -0.10 0.59 0.37 -0.55 8.40 8.72 3iy0H1 ALA 79 HA 0.27 0.08 1.00 -0.75 4.34 4.93 3iy0H1 ALA 79 HB3 0.40 0.02 0.02 -0.04 1.41 1.80 3iy0H1 TYR 80 H 0.32 0.79 0.41 -0.55 8.29 9.26 3iy0H1 TYR 80 HA 0.10 0.30 1.12 -0.75 4.56 5.32 3iy0H1 TYR 80 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.94 3iy0H1 TYR 80 HB3 -0.07 0.01 -0.03 -0.04 2.98 2.85 3iy0H1 TYR 80 HD2 0.03 0.03 -0.31 -0.04 7.15 6.86 3iy0H1 TYR 80 HE2 0.01 -0.01 -0.15 -0.04 6.85 6.66 3iy0H1 MET 81 H -0.40 0.50 0.21 -0.55 8.47 8.23 3iy0H1 MET 81 HA -0.59 0.27 0.93 -0.75 4.52 4.38 3iy0H1 MET 81 HB2 -2.58 0.01 -0.15 -0.04 2.15 -0.61 3iy0H1 MET 81 HB3 -1.54 -0.05 0.05 -0.04 2.03 0.45 3iy0H1 MET 81 HG2 -0.57 0.00 -0.47 -0.04 2.63 1.55 3iy0H1 MET 81 HG3 -0.63 0.01 -0.25 -0.04 2.56 1.65 3iy0H1 MET 81 HE3 -0.50 -0.00 -0.12 -0.04 2.10 1.44 3iy0H1 GLY 82 H -0.24 0.73 0.26 -0.55 8.43 8.64 3iy0H1 GLY 82 HA2 -0.17 0.12 0.96 -0.51 4.01 4.41 3iy0H1 GLY 82 HA3 -0.14 0.01 0.36 -0.51 4.01 3.73 3iy0H1 LEU 83 H -0.16 0.92 0.50 -0.55 8.37 9.09 3iy0H1 LEU 83 HA -0.14 0.37 0.97 -0.75 4.35 4.79 3iy0H1 LEU 83 HB2 -0.16 -0.02 0.20 -0.04 1.64 1.62 3iy0H1 LEU 83 HB3 -0.12 -0.07 0.04 -0.04 1.64 1.45 3iy0H1 LEU 83 HG -0.38 0.02 -0.16 -0.04 1.64 1.08 3iy0H1 LEU 83 HD13 -0.65 -0.01 -0.06 -0.04 0.93 0.18 3iy0H1 LEU 83 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.48 3iy0H1 GLY 84 H -0.05 0.42 0.28 -0.55 8.43 8.53 3iy0H1 GLY 84 HA2 -0.05 0.08 0.24 -0.51 4.01 3.77 3iy0H1 GLY 84 HA3 -0.03 -0.07 0.37 -0.51 4.01 3.76 3iy0H1 GLY 85 H -0.02 0.10 -0.02 -0.55 8.43 7.94 3iy0H1 GLY 85 HA2 -0.02 0.25 0.57 -0.51 4.01 4.30 3iy0H1 GLY 85 HA3 -0.02 -0.04 0.31 -0.51 4.01 3.75 3iy0H1 LEU 86 H -0.01 0.42 -0.45 -0.55 8.37 7.78 3iy0H1 LEU 86 HA 0.01 -0.17 0.22 -0.75 4.35 3.66 3iy0H1 LEU 86 HB2 0.00 0.25 -0.08 -0.04 1.64 1.77 3iy0H1 LEU 86 HB3 0.02 -0.02 -0.16 -0.04 1.64 1.44 3iy0H1 LEU 86 HG -0.02 0.12 -0.15 -0.04 1.64 1.55 3iy0H1 LEU 86 HD13 -0.01 0.02 -0.17 -0.04 0.93 0.73 3iy0H1 LEU 86 HD23 -0.00 -0.05 -0.14 -0.04 0.89 0.65 3iy0H1 SER 87 H 0.02 0.02 0.10 -0.55 8.46 8.05 3iy0H1 SER 87 HA 0.01 0.21 0.80 -0.75 4.49 4.75 3iy0H1 SER 87 HB2 0.00 -0.02 0.21 -0.04 3.95 4.11 3iy0H1 SER 87 HB3 -0.00 0.14 0.09 -0.04 3.93 4.12 3iy0H1 SER 88 H 0.01 0.18 0.18 -0.55 8.46 8.28 3iy0H1 SER 88 HA 0.02 0.20 0.56 -0.75 4.49 4.52 3iy0H1 SER 88 HB2 0.01 0.07 0.18 -0.04 3.95 4.18 3iy0H1 SER 88 HB3 0.01 0.02 0.16 -0.04 3.93 4.09 3iy0H1 GLU 89 H 0.01 0.02 -0.18 -0.55 8.60 7.91 3iy0H1 GLU 89 HA 0.02 0.12 0.32 -0.75 4.29 4.00 3iy0H1 GLU 89 HB2 0.00 -0.09 0.08 -0.04 2.09 2.04 3iy0H1 GLU 89 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 3iy0H1 GLU 89 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 3iy0H1 GLU 89 HG3 0.00 0.06 0.08 -0.04 2.34 2.45 3iy0H1 ASP 90 H 0.05 0.17 -0.99 -0.55 8.40 7.08 3iy0H1 ASP 90 HA 0.14 0.18 0.66 -0.75 4.63 4.85 3iy0H1 ASP 90 HB2 0.06 0.14 -0.01 -0.04 2.71 2.86 3iy0H1 ASP 90 HB3 0.14 0.02 -0.03 -0.04 2.70 2.78 3iy0H1 SER 91 H 0.05 0.51 -0.06 -0.55 8.46 8.42 3iy0H1 SER 91 HA 0.08 0.06 0.46 -0.75 4.49 4.34 3iy0H1 SER 91 HB2 0.03 0.11 0.28 -0.04 3.95 4.33 3iy0H1 SER 91 HB3 0.02 0.01 0.14 -0.04 3.93 4.07 3iy0H1 GLY 92 H 0.03 0.47 0.46 -0.55 8.43 8.84 3iy0H1 GLY 92 HA2 -0.07 -0.01 0.47 -0.51 4.01 3.89 3iy0H1 GLY 92 HA3 -0.18 0.08 0.43 -0.51 4.01 3.83 3iy0H1 VAL 93 H -0.22 0.68 0.37 -0.55 8.24 8.53 3iy0H1 VAL 93 HA -0.17 0.23 1.06 -0.75 4.13 4.49 3iy0H1 VAL 93 HB -0.17 0.00 0.10 -0.04 2.12 2.01 3iy0H1 VAL 93 HG13 -0.55 -0.01 -0.27 -0.04 0.97 0.11 3iy0H1 VAL 93 HG23 -0.07 -0.01 -0.09 -0.04 0.95 0.73 3iy0H1 TYR 94 H -0.04 0.62 0.33 -0.55 8.29 8.65 3iy0H1 TYR 94 HA 0.04 0.27 1.19 -0.75 4.56 5.30 3iy0H1 TYR 94 HB2 0.07 0.00 0.17 -0.04 3.06 3.26 3iy0H1 TYR 94 HB3 0.21 0.01 0.01 -0.04 2.98 3.17 3iy0H1 TYR 94 HD2 0.03 0.06 -0.05 -0.04 7.15 7.15 3iy0H1 TYR 94 HE2 0.05 0.01 -0.07 -0.04 6.85 6.79 3iy0H1 PHE 95 H 0.34 0.83 0.36 -0.55 8.34 9.32 3iy0H1 PHE 95 HA 0.12 0.09 1.04 -0.75 4.62 5.12 3iy0H1 PHE 95 HB2 0.33 -0.03 -0.01 -0.04 3.15 3.40 3iy0H1 PHE 95 HB3 0.35 0.05 -0.11 -0.04 3.06 3.31 3iy0H1 PHE 95 HD2 0.21 0.02 -0.18 -0.04 7.28 7.29 3iy0H1 PHE 95 HE2 0.04 0.06 -0.29 -0.04 7.38 7.15 3iy0H1 PHE 95 HZ -0.00 0.01 -0.13 -0.04 7.32 7.16 3iy0H1 CYS 96 H 0.06 0.12 0.21 -0.55 8.50 8.34 3iy0H1 CYS 96 HA -1.21 0.27 0.79 -0.75 4.58 3.67 3iy0H1 CYS 96 HB2 -0.64 0.05 -0.02 -0.04 2.97 2.32 3iy0H1 CYS 96 HB3 -0.25 -0.15 0.16 -0.04 2.97 2.69 3iy0H1 ALA 97 H -0.78 0.79 0.30 -0.55 8.40 8.17 3iy0H1 ALA 97 HA -0.73 0.31 1.08 -0.75 4.34 4.25 3iy0H1 ALA 97 HB3 -1.69 -0.02 -0.14 -0.04 1.41 -0.48 3iy0H1 ARG 98 H -0.51 0.77 0.36 -0.55 8.46 8.53 3iy0H1 ARG 98 HA -0.31 0.20 0.91 -0.75 4.34 4.39 3iy0H1 ARG 98 HB2 -0.26 -0.06 -0.18 -0.04 1.90 1.35 3iy0H1 ARG 98 HB3 -0.21 0.02 -0.04 -0.04 1.80 1.53 3iy0H1 ARG 98 HG2 -0.27 -0.18 0.16 -0.04 1.67 1.35 3iy0H1 ARG 98 HG3 -0.22 0.06 -0.06 -0.04 1.67 1.40 3iy0H1 ARG 98 HD2 -0.83 -0.03 -0.10 -0.04 3.22 2.21 3iy0H1 ARG 98 HD3 -0.86 -0.06 -0.12 -0.04 3.22 2.14 3iy0H1 ARG 99 H -0.11 0.17 0.17 -0.55 8.46 8.14 3iy0H1 ARG 99 HA 0.06 0.18 0.81 -0.75 4.34 4.64 3iy0H1 ARG 99 HB2 0.11 0.04 0.07 -0.04 1.90 2.08 3iy0H1 ARG 99 HB3 0.09 -0.05 0.17 -0.04 1.80 1.98 3iy0H1 ARG 99 HG2 0.12 0.08 -0.21 -0.04 1.67 1.62 3iy0H1 ARG 99 HG3 0.06 -0.05 -0.05 -0.04 1.67 1.59 3iy0H1 ARG 99 HD2 0.08 0.06 -0.03 -0.04 3.22 3.29 3iy0H1 ARG 99 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.03 3iy0H1 GLY 100 H 0.05 0.09 0.26 -0.55 8.43 8.27 3iy0H1 GLY 100 HA2 0.19 0.22 0.87 -0.51 4.01 4.79 3iy0H1 GLY 100 HA3 0.02 -0.02 0.31 -0.51 4.01 3.81 3iy0H1 PHE 101 H 0.24 -0.03 0.18 -0.55 8.34 8.17 3iy0H1 PHE 101 HA 0.08 0.23 0.69 -0.75 4.62 4.86 3iy0H1 PHE 101 HB2 0.01 0.03 0.17 -0.04 3.15 3.32 3iy0H1 PHE 101 HB3 0.02 -0.52 0.28 -0.04 3.06 2.80 3iy0H1 PHE 101 HD2 0.02 -0.02 -0.11 -0.04 7.28 7.13 3iy0H1 PHE 101 HE2 0.01 0.04 -0.01 -0.04 7.38 7.37 3iy0H1 PHE 101 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 3iy0H1 ALA 102 H 0.18 0.07 0.19 -0.55 8.40 8.29 3iy0H1 ALA 102 HA 0.10 0.20 0.62 -0.75 4.34 4.50 3iy0H1 ALA 102 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 3iy0H1 GLY 103 H 0.23 -0.03 0.18 -0.55 8.43 8.27 3iy0H1 GLY 103 HA2 0.06 0.26 0.82 -0.51 4.01 4.64 3iy0H1 GLY 103 HA3 0.13 0.05 0.35 -0.51 4.01 4.02 3iy0H1 ALA 104 H 0.11 0.09 -0.10 -0.55 8.40 7.96 3iy0H1 ALA 104 HA -0.01 0.19 0.73 -0.75 4.34 4.49 3iy0H1 ALA 104 HB3 -0.04 0.02 0.02 -0.04 1.41 1.36 3iy0H1 ALA 105 H -0.05 0.22 0.02 -0.55 8.40 8.04 3iy0H1 ALA 105 HA -0.02 0.15 0.42 -0.75 4.34 4.14 3iy0H1 ALA 105 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 3iy0H1 SER 106 H -0.08 -0.10 -0.84 -0.55 8.46 6.89 3iy0H1 SER 106 HA -0.28 0.08 0.42 -0.75 4.49 3.95 3iy0H1 SER 106 HB2 -0.09 -0.07 -0.03 -0.04 3.95 3.72 3iy0H1 SER 106 HB3 -0.07 0.10 -0.15 -0.04 3.93 3.77 3iy0H1 PHE 107 H -0.15 0.13 0.07 -0.55 8.34 7.83 3iy0H1 PHE 107 HA -0.17 0.21 0.51 -0.75 4.62 4.41 3iy0H1 PHE 107 HB2 0.16 -0.04 0.12 -0.04 3.15 3.36 3iy0H1 PHE 107 HB3 -0.83 0.07 -0.03 -0.04 3.06 2.23 3iy0H1 PHE 107 HD2 -0.16 0.01 -0.29 -0.04 7.28 6.80 3iy0H1 PHE 107 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.30 3iy0H1 PHE 107 HZ 0.16 -0.04 -0.10 -0.04 7.32 7.29 3iy0H1 ALA 108 H -0.03 0.18 0.25 -0.55 8.40 8.26 3iy0H1 ALA 108 HA -0.03 0.13 0.63 -0.75 4.34 4.31 3iy0H1 ALA 108 HB3 -0.35 -0.01 -0.04 -0.04 1.41 0.97 3iy0H1 TYR 109 H -0.11 0.45 0.01 -0.55 8.29 8.09 3iy0H1 TYR 109 HA 0.09 0.20 0.94 -0.75 4.56 5.03 3iy0H1 TYR 109 HB2 -0.24 -0.06 -0.04 -0.04 3.06 2.68 3iy0H1 TYR 109 HB3 -0.12 0.01 -0.13 -0.04 2.98 2.70 3iy0H1 TYR 109 HD2 -0.16 0.16 -0.14 -0.04 7.15 6.96 3iy0H1 TYR 109 HE2 -0.11 0.02 0.03 -0.04 6.85 6.75 3iy0H1 TRP 110 H 0.30 0.26 0.15 -0.55 7.97 8.13 3iy0H1 TRP 110 HA -0.10 0.26 1.12 -0.75 4.62 5.14 3iy0H1 TRP 110 HB2 -0.10 -0.02 0.00 -0.04 3.23 3.07 3iy0H1 TRP 110 HB3 -0.14 0.11 0.05 -0.04 3.23 3.21 3iy0H1 TRP 110 HD1 -0.09 -0.05 -0.63 -0.04 7.22 6.41 3iy0H1 TRP 110 HE1 0.01 0.43 -0.11 -0.04 10.20 10.49 3iy0H1 TRP 110 HE3 -0.42 0.02 -0.10 -0.04 7.59 7.05 3iy0H1 TRP 110 HZ2 0.20 -0.04 -0.05 -0.04 7.44 7.52 3iy0H1 TRP 110 HZ3 -0.11 -0.04 -0.16 -0.04 7.13 6.78 3iy0H1 TRP 110 HH2 0.17 -0.04 -0.11 -0.04 7.19 7.16 3iy0H1 GLY 111 H 0.12 0.54 0.38 -0.55 8.43 8.91 3iy0H1 GLY 111 HA2 -0.02 0.40 0.69 -0.51 4.01 4.57 3iy0H1 GLY 111 HA3 0.03 -0.11 0.36 -0.51 4.01 3.78 3iy0H1 GLN 112 H 0.07 0.12 0.25 -0.55 8.47 8.37 3iy0H1 GLN 112 HA 0.21 0.14 0.49 -0.75 4.36 4.45 3iy0H1 GLN 112 HB2 0.10 0.00 0.19 -0.04 2.15 2.40 3iy0H1 GLN 112 HB3 0.09 0.00 0.19 -0.04 2.02 2.27 3iy0H1 GLN 112 HG2 0.07 0.23 -0.24 -0.04 2.40 2.42 3iy0H1 GLN 112 HG3 0.07 -0.02 0.05 -0.04 2.39 2.44 3iy0H1 GLN 112 HE21 0.06 0.29 0.22 -0.04 6.97 7.50 3iy0H1 GLN 112 HE22 0.05 0.00 0.02 -0.04 7.69 7.73 3iy0H1 GLY 113 H 0.15 -0.13 -0.38 -0.55 8.43 7.52 3iy0H1 GLY 113 HA2 -0.38 0.15 0.33 -0.51 4.01 3.60 3iy0H1 GLY 113 HA3 -0.42 0.13 0.50 -0.51 4.01 3.70 3iy0H1 THR 114 H -0.11 0.54 0.28 -0.55 8.28 8.44 3iy0H1 THR 114 HA 0.02 0.25 0.93 -0.75 4.39 4.83 3iy0H1 THR 114 HB 0.15 -0.08 0.17 -0.04 4.32 4.52 3iy0H1 THR 114 HG23 0.07 0.04 -0.22 -0.04 1.22 1.07 3iy0H1 LEU 115 H 0.01 0.15 0.09 -0.55 8.37 8.07 3iy0H1 LEU 115 HA -0.01 0.20 0.87 -0.75 4.35 4.65 3iy0H1 LEU 115 HB2 -0.02 0.00 0.05 -0.04 1.64 1.63 3iy0H1 LEU 115 HB3 0.01 -0.09 0.16 -0.04 1.64 1.68 3iy0H1 LEU 115 HG 0.02 0.02 -0.48 -0.04 1.64 1.17 3iy0H1 LEU 115 HD13 -0.02 0.06 -0.11 -0.04 0.93 0.82 3iy0H1 LEU 115 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 3iy0H1 VAL 116 H 0.08 0.89 0.53 -0.55 8.24 9.18 3iy0H1 VAL 116 HA 0.07 0.17 1.06 -0.75 4.13 4.68 3iy0H1 VAL 116 HB 0.33 0.02 0.18 -0.04 2.12 2.61 3iy0H1 VAL 116 HG13 0.08 -0.02 -0.16 -0.04 0.97 0.82 3iy0H1 VAL 116 HG23 0.17 0.02 -0.13 -0.04 0.95 0.96 3iy0H1 THR 117 H 0.04 0.84 0.37 -0.55 8.28 8.98 3iy0H1 THR 117 HA 0.03 0.09 0.92 -0.75 4.39 4.68 3iy0H1 THR 117 HB 0.02 0.03 0.16 -0.04 4.32 4.48 3iy0H1 THR 117 HG23 0.02 -0.01 -0.16 -0.04 1.22 1.02 3iy0H1 ALA 118 H 0.03 0.15 0.09 -0.55 8.40 8.13 3iy0H1 ALA 118 HA 0.02 0.51 0.97 -0.75 4.34 5.09 3iy0H1 ALA 118 HB3 0.03 -0.03 -0.18 -0.04 1.41 1.19 3iy0H1 GLY 119 H 0.01 0.76 0.26 -0.55 8.43 8.92 3iy0H1 GLY 119 HA2 0.01 0.05 0.66 -0.51 4.01 4.22 3iy0H1 GLY 119 HA3 0.01 -0.01 0.24 -0.51 4.01 3.74 3iy0H1 GLY 120 H 0.01 0.12 0.05 -0.55 8.43 8.06 3iy0H1 GLY 120 HA2 0.00 0.26 0.71 -0.51 4.01 4.47 3iy0H1 GLY 120 HA3 0.00 0.04 0.21 -0.51 4.01 3.75