============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 2 0.840 306.012 126.319 54.012 -99.200 -91.000 PHE 7 1.000 317.461 141.123 63.191 -99.200 -91.000 TYR 23 0.840 298.711 145.018 53.077 -99.200 -91.000 TYR 36 0.840 318.758 150.299 51.428 -99.200 -91.000 TYR 43 0.840 309.836 140.564 49.904 -99.200 -91.000 HIS 82 0.900 308.824 150.620 65.331 -99.200 -91.000 TYR 111 0.840 323.650 156.255 81.468 -99.200 -91.000 PHE 145 1.000 291.433 131.701 66.021 -99.200 -91.000 HIS 152 0.900 292.089 122.744 62.051 -99.200 -91.000 HIS 153 0.900 292.479 125.078 58.162 -99.200 -91.000 HIS 170 0.900 306.195 113.424 77.356 -99.200 -91.000 PHE 172 1.000 307.465 121.977 87.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yl3D1 GLN 60 HA -0.25 -0.10 0.26 -0.75 4.36 3.52 1yl3D1 GLN 60 HB2 -0.10 -0.02 0.06 -0.04 2.15 2.04 1yl3D1 GLN 60 HB3 -0.09 -0.01 -0.01 -0.04 2.02 1.87 1yl3D1 GLN 60 HG2 -0.21 -0.02 0.02 -0.04 2.40 2.16 1yl3D1 GLN 60 HG3 -0.10 -0.01 -0.04 -0.04 2.39 2.19 1yl3D1 GLN 60 HE21 -1.00 0.02 0.04 -0.04 6.97 5.99 1yl3D1 GLN 60 HE22 -0.68 0.01 0.04 -0.04 7.69 7.02 1yl3D1 TYR 61 H -0.39 0.06 0.09 -0.55 8.29 7.49 1yl3D1 TYR 61 HA -0.03 0.05 0.30 -0.75 4.56 4.13 1yl3D1 TYR 61 HB2 -0.02 -0.02 0.13 -0.04 3.06 3.11 1yl3D1 TYR 61 HB3 -0.02 -0.00 0.18 -0.04 2.98 3.09 1yl3D1 TYR 61 HD2 -0.02 0.02 0.07 -0.04 7.15 7.18 1yl3D1 TYR 61 HE2 -0.01 0.01 0.04 -0.04 6.85 6.84 1yl3D1 ARG 62 H 0.01 0.32 0.20 -0.55 8.46 8.44 1yl3D1 ARG 62 HA -0.00 0.02 0.73 -0.75 4.34 4.33 1yl3D1 ARG 62 HB2 -0.04 -0.13 0.14 -0.04 1.90 1.82 1yl3D1 ARG 62 HB3 -0.04 0.01 -0.09 -0.04 1.80 1.65 1yl3D1 ARG 62 HG2 -0.12 0.30 -0.38 -0.04 1.67 1.43 1yl3D1 ARG 62 HG3 -0.16 -0.13 -0.01 -0.04 1.67 1.33 1yl3D1 ARG 62 HD2 -0.14 -0.11 0.05 -0.04 3.22 2.98 1yl3D1 ARG 62 HD3 -0.06 0.53 0.29 -0.04 3.22 3.93 1yl3D1 ILE 63 H -0.03 0.05 0.08 -0.55 8.25 7.80 1yl3D1 ILE 63 HA -0.03 0.20 0.76 -0.75 4.18 4.36 1yl3D1 ILE 63 HB -0.03 0.03 0.12 -0.04 1.89 1.96 1yl3D1 ILE 63 HG12 -0.03 -0.10 -0.17 -0.04 1.49 1.16 1yl3D1 ILE 63 HG13 -0.04 0.00 -0.03 -0.04 1.21 1.10 1yl3D1 ILE 63 HG23 -0.04 -0.05 0.04 -0.04 0.93 0.83 1yl3D1 ILE 63 HD13 -0.03 0.05 -0.12 -0.04 0.88 0.74 1yl3D1 ILE 64 H -0.00 0.18 0.01 -0.55 8.25 7.88 1yl3D1 ILE 64 HA 0.01 0.00 0.22 -0.75 4.18 3.66 1yl3D1 ILE 64 HB 0.12 -0.07 0.29 -0.04 1.89 2.19 1yl3D1 ILE 64 HG12 -0.08 -0.09 -0.04 -0.04 1.49 1.23 1yl3D1 ILE 64 HG13 -0.12 0.48 -0.70 -0.04 1.21 0.84 1yl3D1 ILE 64 HG23 -0.00 0.01 0.14 -0.04 0.93 1.04 1yl3D1 ILE 64 HD13 0.06 0.03 -0.18 -0.04 0.88 0.75 1yl3D1 ASP 65 H 0.12 0.50 0.19 -0.55 8.40 8.67 1yl3D1 ASP 65 HA 0.13 0.37 1.24 -0.75 4.63 5.62 1yl3D1 ASP 65 HB2 0.11 0.04 0.04 -0.04 2.71 2.86 1yl3D1 ASP 65 HB3 0.13 0.06 -0.03 -0.04 2.70 2.82 1yl3D1 PHE 66 H 0.19 0.02 0.14 -0.55 8.34 8.14 1yl3D1 PHE 66 HA 0.03 -0.02 0.28 -0.75 4.62 4.16 1yl3D1 PHE 66 HB2 0.03 0.04 0.32 -0.04 3.15 3.50 1yl3D1 PHE 66 HB3 0.02 0.10 -0.50 -0.04 3.06 2.64 1yl3D1 PHE 66 HD2 0.02 0.01 0.00 -0.04 7.28 7.27 1yl3D1 PHE 66 HE2 0.01 0.16 0.02 -0.04 7.38 7.53 1yl3D1 PHE 66 HZ 0.01 0.31 0.10 -0.04 7.32 7.70 1yl3D1 LYS 67 H 0.03 0.04 0.00 -0.55 8.42 7.93 1yl3D1 LYS 67 HA -0.17 0.03 0.33 -0.75 4.32 3.75 1yl3D1 LYS 67 HB2 -0.15 0.04 -0.04 -0.04 1.87 1.67 1yl3D1 LYS 67 HB3 -0.54 0.18 0.38 -0.04 1.79 1.76 1yl3D1 LYS 67 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 1yl3D1 LYS 67 HG3 0.03 0.08 -0.17 -0.04 1.46 1.36 1yl3D1 LYS 67 HD2 0.08 -0.73 -0.54 -0.04 1.69 0.46 1yl3D1 LYS 67 HD3 0.09 0.06 -0.01 -0.04 1.68 1.79 1yl3D1 LYS 67 HE2 0.23 0.08 -0.07 -0.04 2.99 3.19 1yl3D1 LYS 67 HE3 0.93 0.13 -0.17 -0.04 2.99 3.84 1yl3D1 ARG 68 H -0.04 0.17 0.04 -0.55 8.46 8.09 1yl3D1 ARG 68 HA 0.06 0.12 0.61 -0.75 4.34 4.38 1yl3D1 ARG 68 HB2 0.01 0.02 0.02 -0.04 1.90 1.90 1yl3D1 ARG 68 HB3 0.11 0.03 -0.11 -0.04 1.80 1.79 1yl3D1 ARG 68 HG2 0.04 0.07 -0.09 -0.04 1.67 1.65 1yl3D1 ARG 68 HG3 0.13 0.01 -0.09 -0.04 1.67 1.68 1yl3D1 ARG 68 HD2 0.01 0.04 -0.09 -0.04 3.22 3.14 1yl3D1 ARG 68 HD3 -0.00 -0.20 -0.04 -0.04 3.22 2.94 1yl3D1 ASP 69 H 0.02 0.17 0.03 -0.55 8.40 8.07 1yl3D1 ASP 69 HA 0.01 0.11 0.44 -0.75 4.63 4.43 1yl3D1 ASP 69 HB2 -0.01 0.02 -0.11 -0.04 2.71 2.56 1yl3D1 ASP 69 HB3 -0.01 0.00 0.19 -0.04 2.70 2.84 1yl3D1 LYS 70 H 0.04 0.21 -0.21 -0.55 8.42 7.91 1yl3D1 LYS 70 HA 0.00 0.14 0.63 -0.75 4.32 4.34 1yl3D1 LYS 70 HB2 -0.02 0.05 0.11 -0.04 1.87 1.96 1yl3D1 LYS 70 HB3 -0.03 0.07 -0.03 -0.04 1.79 1.75 1yl3D1 LYS 70 HG2 -0.04 -0.14 0.07 -0.04 1.46 1.32 1yl3D1 LYS 70 HG3 0.01 0.01 0.24 -0.04 1.46 1.68 1yl3D1 LYS 70 HD2 -0.50 0.01 -0.00 -0.04 1.69 1.16 1yl3D1 LYS 70 HD3 -0.15 0.02 0.02 -0.04 1.68 1.52 1yl3D1 LYS 70 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.73 1yl3D1 LYS 70 HE3 -0.15 0.02 -0.01 -0.04 2.99 2.80 1yl3D1 ASP 71 H 0.02 0.16 0.01 -0.55 8.40 8.05 1yl3D1 ASP 71 HA 0.08 0.26 0.93 -0.75 4.63 5.15 1yl3D1 ASP 71 HB2 0.02 0.00 -0.03 -0.04 2.71 2.67 1yl3D1 ASP 71 HB3 0.01 0.03 0.08 -0.04 2.70 2.79 1yl3D1 GLY 72 H 0.02 0.30 0.12 -0.55 8.43 8.33 1yl3D1 GLY 72 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1yl3D1 GLY 72 HA3 0.02 0.15 0.72 -0.51 4.01 4.39 1yl3D1 ILE 73 H 0.09 0.07 -0.84 -0.55 8.25 7.02 1yl3D1 ILE 73 HA 0.09 0.06 0.39 -0.75 4.18 3.97 1yl3D1 ILE 73 HB 0.57 0.01 0.04 -0.04 1.89 2.47 1yl3D1 ILE 73 HG12 0.08 -0.01 -0.12 -0.04 1.49 1.41 1yl3D1 ILE 73 HG13 0.15 0.30 -0.08 -0.04 1.21 1.53 1yl3D1 ILE 73 HG23 0.23 -0.04 0.04 -0.04 0.93 1.12 1yl3D1 ILE 73 HD13 -0.06 -0.04 -0.00 -0.04 0.88 0.74 1yl3D1 PRO 74 HA -0.05 0.09 0.44 -0.51 4.44 4.40 1yl3D1 PRO 74 HB2 -0.03 0.07 -0.01 -0.04 2.28 2.26 1yl3D1 PRO 74 HB3 -0.01 0.05 0.16 -0.04 2.02 2.18 1yl3D1 PRO 74 HG2 0.02 -0.13 0.22 -0.04 2.03 2.09 1yl3D1 PRO 74 HG3 0.02 0.08 0.14 -0.04 2.03 2.22 1yl3D1 PRO 74 HD2 0.08 -0.09 0.32 -0.04 3.68 3.95 1yl3D1 PRO 74 HD3 0.03 0.22 0.31 -0.04 3.65 4.17 1yl3D1 GLY 75 H -0.14 0.63 0.38 -0.55 8.43 8.75 1yl3D1 GLY 75 HA2 -0.40 0.18 0.81 -0.51 4.01 4.08 1yl3D1 GLY 75 HA3 -0.38 -0.08 0.28 -0.51 4.01 3.31 1yl3D1 ARG 76 H -0.12 0.79 0.21 -0.55 8.46 8.80 1yl3D1 ARG 76 HA -0.07 -0.13 0.90 -0.75 4.34 4.29 1yl3D1 ARG 76 HB2 -0.05 0.11 0.06 -0.04 1.90 1.98 1yl3D1 ARG 76 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 1yl3D1 ARG 76 HG2 -0.04 -0.12 -0.92 -0.04 1.67 0.55 1yl3D1 ARG 76 HG3 -0.04 -0.00 -0.21 -0.04 1.67 1.38 1yl3D1 ARG 76 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1yl3D1 ARG 76 HD3 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1yl3D1 VAL 77 H -0.05 -0.39 0.31 -0.55 8.24 7.56 1yl3D1 VAL 77 HA -0.06 -0.01 0.34 -0.75 4.13 3.65 1yl3D1 VAL 77 HB -0.04 0.17 0.00 -0.04 2.12 2.21 1yl3D1 VAL 77 HG13 -0.05 0.11 -0.28 -0.04 0.97 0.71 1yl3D1 VAL 77 HG23 -0.04 -0.04 0.02 -0.04 0.95 0.85 1yl3D1 ALA 78 H -0.06 0.15 0.44 -0.55 8.40 8.39 1yl3D1 ALA 78 HA -0.04 -0.05 0.21 -0.75 4.34 3.70 1yl3D1 ALA 78 HB3 -0.07 0.20 0.16 -0.04 1.41 1.66 1yl3D1 THR 79 H -0.07 0.18 0.25 -0.55 8.28 8.08 1yl3D1 THR 79 HA -0.03 0.24 0.54 -0.75 4.39 4.38 1yl3D1 THR 79 HB -0.00 0.05 -0.18 -0.04 4.32 4.15 1yl3D1 THR 79 HG23 0.00 0.02 0.17 -0.04 1.22 1.37 1yl3D1 ILE 80 H 0.02 0.15 0.13 -0.55 8.25 8.00 1yl3D1 ILE 80 HA -0.04 0.10 0.30 -0.75 4.18 3.78 1yl3D1 ILE 80 HB 0.60 -0.03 0.07 -0.04 1.89 2.49 1yl3D1 ILE 80 HG12 0.16 0.00 0.13 -0.04 1.49 1.74 1yl3D1 ILE 80 HG13 0.10 -0.05 0.21 -0.04 1.21 1.44 1yl3D1 ILE 80 HG23 -0.19 0.01 0.03 -0.04 0.93 0.74 1yl3D1 ILE 80 HD13 0.20 0.01 0.12 -0.04 0.88 1.17 1yl3D1 GLU 81 H 0.07 0.74 0.27 -0.55 8.60 9.13 1yl3D1 GLU 81 HA 0.16 0.10 0.65 -0.75 4.29 4.45 1yl3D1 GLU 81 HB2 0.01 0.00 0.08 -0.04 2.09 2.15 1yl3D1 GLU 81 HB3 0.26 -0.00 0.06 -0.04 1.99 2.27 1yl3D1 GLU 81 HG2 -0.02 -0.03 -0.33 -0.04 2.34 1.92 1yl3D1 GLU 81 HG3 -0.11 -0.06 -0.03 -0.04 2.34 2.10 1yl3D1 TYR 82 H 0.51 0.13 -0.15 -0.55 8.29 8.23 1yl3D1 TYR 82 HA 0.03 -0.12 0.62 -0.75 4.56 4.34 1yl3D1 TYR 82 HB2 0.02 0.04 0.10 -0.04 3.06 3.18 1yl3D1 TYR 82 HB3 0.02 -0.01 0.05 -0.04 2.98 3.00 1yl3D1 TYR 82 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.00 1yl3D1 TYR 82 HE2 0.00 0.01 0.03 -0.04 6.85 6.85 1yl3D1 ASP 83 H 0.12 0.10 0.42 -0.55 8.40 8.50 1yl3D1 ASP 83 HA 0.08 0.28 1.05 -0.75 4.63 5.28 1yl3D1 ASP 83 HB2 0.10 0.10 0.05 -0.04 2.71 2.92 1yl3D1 ASP 83 HB3 0.06 -0.00 -0.17 -0.04 2.70 2.55 1yl3D1 PRO 84 HA 0.02 -0.04 0.37 -0.51 4.44 4.27 1yl3D1 PRO 84 HB2 -0.01 0.04 0.16 -0.04 2.28 2.43 1yl3D1 PRO 84 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1yl3D1 PRO 84 HG2 -0.02 0.12 0.11 -0.04 2.03 2.20 1yl3D1 PRO 84 HG3 -0.02 0.11 0.10 -0.04 2.03 2.17 1yl3D1 PRO 84 HD2 0.02 0.15 -0.04 -0.04 3.68 3.77 1yl3D1 PRO 84 HD3 0.04 0.24 0.26 -0.04 3.65 4.14 1yl3D1 ASN 85 H 0.03 -0.15 0.31 -0.55 8.53 8.17 1yl3D1 ASN 85 HA 0.03 0.07 0.36 -0.75 4.76 4.46 1yl3D1 ASN 85 HB2 0.01 -0.02 0.08 -0.04 2.88 2.90 1yl3D1 ASN 85 HB3 0.01 0.23 0.19 -0.04 2.79 3.19 1yl3D1 ASN 85 HD21 -0.02 -0.09 -0.23 -0.04 7.03 6.65 1yl3D1 ASN 85 HD22 -0.03 0.41 0.00 -0.04 7.74 8.08 1yl3D1 ARG 86 H 0.03 -0.14 0.24 -0.55 8.46 8.03 1yl3D1 ARG 86 HA 0.02 0.09 0.30 -0.75 4.34 4.00 1yl3D1 ARG 86 HB2 0.02 -0.03 0.16 -0.04 1.90 2.01 1yl3D1 ARG 86 HB3 0.01 0.34 0.11 -0.04 1.80 2.22 1yl3D1 ARG 86 HG2 0.04 -0.07 -0.17 -0.04 1.67 1.43 1yl3D1 ARG 86 HG3 0.03 0.04 -0.13 -0.04 1.67 1.57 1yl3D1 ARG 86 HD2 0.03 -0.18 -0.20 -0.04 3.22 2.83 1yl3D1 ARG 86 HD3 0.04 0.07 -0.24 -0.04 3.22 3.06 1yl3D1 SER 87 H 0.03 0.07 0.19 -0.55 8.46 8.20 1yl3D1 SER 87 HA 0.03 0.05 0.34 -0.75 4.49 4.16 1yl3D1 SER 87 HB2 0.03 -0.01 0.21 -0.04 3.95 4.13 1yl3D1 SER 87 HB3 0.03 0.04 0.00 -0.04 3.93 3.96 1yl3D1 ALA 88 H 0.05 0.41 -0.04 -0.55 8.40 8.27 1yl3D1 ALA 88 HA 0.04 0.06 1.07 -0.75 4.34 4.76 1yl3D1 ALA 88 HB3 0.06 0.03 -0.15 -0.04 1.41 1.31 1yl3D1 ASN 89 H 0.04 0.09 0.11 -0.55 8.53 8.22 1yl3D1 ASN 89 HA 0.10 -0.71 1.14 -0.75 4.76 4.54 1yl3D1 ASN 89 HB2 -0.02 0.07 0.09 -0.04 2.88 2.97 1yl3D1 ASN 89 HB3 0.06 0.00 0.22 -0.04 2.79 3.04 1yl3D1 ASN 89 HD21 0.13 0.04 -0.15 -0.04 7.03 7.01 1yl3D1 ASN 89 HD22 0.23 -0.08 -0.06 -0.04 7.74 7.79 1yl3D1 ILE 90 H 0.09 0.61 0.42 -0.55 8.25 8.82 1yl3D1 ILE 90 HA 0.03 0.17 0.58 -0.75 4.18 4.21 1yl3D1 ILE 90 HB 0.13 -0.01 -0.24 -0.04 1.89 1.73 1yl3D1 ILE 90 HG12 0.10 -0.05 -0.53 -0.04 1.49 0.97 1yl3D1 ILE 90 HG13 0.07 0.03 0.04 -0.04 1.21 1.31 1yl3D1 ILE 90 HG23 0.15 0.02 -0.29 -0.04 0.93 0.77 1yl3D1 ILE 90 HD13 0.07 0.31 -0.67 -0.04 0.88 0.55 1yl3D1 ALA 91 H 0.02 0.55 0.16 -0.55 8.40 8.58 1yl3D1 ALA 91 HA -0.03 0.47 1.20 -0.75 4.34 5.22 1yl3D1 ALA 91 HB3 -0.05 -0.05 -0.26 -0.04 1.41 1.01 1yl3D1 LEU 92 H -0.17 0.29 0.25 -0.55 8.37 8.19 1yl3D1 LEU 92 HA -0.31 0.02 0.61 -0.75 4.35 3.91 1yl3D1 LEU 92 HB2 -0.26 -0.03 0.16 -0.04 1.64 1.47 1yl3D1 LEU 92 HB3 -0.27 0.03 0.00 -0.04 1.64 1.36 1yl3D1 LEU 92 HG -1.82 -0.04 0.00 -0.04 1.64 -0.26 1yl3D1 LEU 92 HD13 -0.76 -0.00 -0.10 -0.04 0.93 0.03 1yl3D1 LEU 92 HD23 -0.45 0.01 -0.01 -0.04 0.89 0.40 1yl3D1 ILE 93 H -0.03 0.59 0.26 -0.55 8.25 8.53 1yl3D1 ILE 93 HA -0.06 -0.00 0.97 -0.75 4.18 4.34 1yl3D1 ILE 93 HB -0.01 0.07 0.10 -0.04 1.89 2.00 1yl3D1 ILE 93 HG12 -0.13 -0.04 -0.18 -0.04 1.49 1.10 1yl3D1 ILE 93 HG13 -0.17 0.03 -0.22 -0.04 1.21 0.81 1yl3D1 ILE 93 HG23 0.07 -0.04 -0.23 -0.04 0.93 0.68 1yl3D1 ILE 93 HD13 -0.07 -0.03 -0.17 -0.04 0.88 0.57 1yl3D1 ASN 94 H -0.06 0.71 0.29 -0.55 8.53 8.92 1yl3D1 ASN 94 HA 0.05 0.13 0.86 -0.75 4.76 5.05 1yl3D1 ASN 94 HB2 -0.02 -0.02 0.14 -0.04 2.88 2.94 1yl3D1 ASN 94 HB3 0.01 0.08 -0.00 -0.04 2.79 2.83 1yl3D1 ASN 94 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.89 1yl3D1 ASN 94 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 1yl3D1 TYR 95 H 0.22 0.47 0.14 -0.55 8.29 8.57 1yl3D1 TYR 95 HA -0.01 0.37 0.86 -0.75 4.56 5.03 1yl3D1 TYR 95 HB2 -0.00 1.01 0.19 -0.04 3.06 4.22 1yl3D1 TYR 95 HB3 -0.00 -0.24 -0.19 -0.04 2.98 2.51 1yl3D1 TYR 95 HD2 -0.00 -0.04 -0.17 -0.04 7.15 6.89 1yl3D1 TYR 95 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.71 1yl3D1 ALA 96 H 0.14 0.45 0.17 -0.55 8.40 8.61 1yl3D1 ALA 96 HA 0.05 0.05 0.37 -0.75 4.34 4.06 1yl3D1 ALA 96 HB3 0.08 -0.03 0.20 -0.04 1.41 1.62 1yl3D1 ASP 97 H 0.06 0.06 0.01 -0.55 8.40 7.99 1yl3D1 ASP 97 HA 0.02 0.06 0.26 -0.75 4.63 4.22 1yl3D1 ASP 97 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1yl3D1 ASP 97 HB3 -0.00 -0.02 0.07 -0.04 2.70 2.70 1yl3D1 GLY 98 H 0.06 0.81 -0.46 -0.55 8.43 8.30 1yl3D1 GLY 98 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 1yl3D1 GLY 98 HA3 0.02 0.12 0.86 -0.51 4.01 4.50 1yl3D1 GLU 99 H 0.02 -0.02 -0.50 -0.55 8.60 7.54 1yl3D1 GLU 99 HA -0.00 0.01 0.37 -0.75 4.29 3.91 1yl3D1 GLU 99 HB2 -0.16 0.08 -0.02 -0.04 2.09 1.95 1yl3D1 GLU 99 HB3 -0.06 0.02 0.03 -0.04 1.99 1.93 1yl3D1 GLU 99 HG2 0.01 -0.13 -0.09 -0.04 2.34 2.09 1yl3D1 GLU 99 HG3 -0.03 -0.00 -0.05 -0.04 2.34 2.22 1yl3D1 LYS 100 H 0.04 0.06 0.20 -0.55 8.42 8.17 1yl3D1 LYS 100 HA 0.20 0.17 1.04 -0.75 4.32 4.97 1yl3D1 LYS 100 HB2 0.05 -0.08 0.12 -0.04 1.87 1.92 1yl3D1 LYS 100 HB3 0.03 -0.10 0.23 -0.04 1.79 1.91 1yl3D1 LYS 100 HG2 0.05 -0.07 0.06 -0.04 1.46 1.46 1yl3D1 LYS 100 HG3 0.04 0.34 -0.07 -0.04 1.46 1.73 1yl3D1 LYS 100 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.58 1yl3D1 LYS 100 HD3 -0.03 -0.06 -0.13 -0.04 1.68 1.43 1yl3D1 LYS 100 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1yl3D1 LYS 100 HE3 0.01 0.03 0.01 -0.04 2.99 3.01 1yl3D1 ARG 101 H 0.08 0.37 0.19 -0.55 8.46 8.55 1yl3D1 ARG 101 HA 0.13 0.05 0.31 -0.75 4.34 4.08 1yl3D1 ARG 101 HB2 0.22 -0.03 -0.13 -0.04 1.90 1.93 1yl3D1 ARG 101 HB3 0.14 -0.05 -0.16 -0.04 1.80 1.70 1yl3D1 ARG 101 HG2 0.09 0.02 0.17 -0.04 1.67 1.91 1yl3D1 ARG 101 HG3 0.13 0.15 -0.12 -0.04 1.67 1.79 1yl3D1 ARG 101 HD2 0.22 -0.05 -0.11 -0.04 3.22 3.24 1yl3D1 ARG 101 HD3 0.12 -0.11 -0.07 -0.04 3.22 3.12 1yl3D1 TYR 102 H 0.32 0.18 0.09 -0.55 8.29 8.33 1yl3D1 TYR 102 HA 0.04 0.11 0.52 -0.75 4.56 4.47 1yl3D1 TYR 102 HB2 0.04 -0.06 0.18 -0.04 3.06 3.19 1yl3D1 TYR 102 HB3 0.04 0.07 -0.06 -0.04 2.98 2.99 1yl3D1 TYR 102 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 1yl3D1 TYR 102 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 1yl3D1 ILE 103 H 0.06 0.68 0.42 -0.55 8.25 8.87 1yl3D1 ILE 103 HA 0.11 0.06 0.83 -0.75 4.18 4.42 1yl3D1 ILE 103 HB 0.07 -0.04 -0.09 -0.04 1.89 1.78 1yl3D1 ILE 103 HG12 0.03 0.22 -0.54 -0.04 1.49 1.17 1yl3D1 ILE 103 HG13 0.05 -0.24 -0.01 -0.04 1.21 0.97 1yl3D1 ILE 103 HG23 0.00 0.04 -0.01 -0.04 0.93 0.92 1yl3D1 ILE 103 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1yl3D1 ILE 104 H 0.07 0.04 0.01 -0.55 8.25 7.83 1yl3D1 ILE 104 HA 0.08 -0.03 0.26 -0.75 4.18 3.73 1yl3D1 ILE 104 HB 0.07 0.09 -0.03 -0.04 1.89 1.97 1yl3D1 ILE 104 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.40 1yl3D1 ILE 104 HG13 0.04 -0.14 0.03 -0.04 1.21 1.10 1yl3D1 ILE 104 HG23 0.09 -0.01 0.02 -0.04 0.93 1.00 1yl3D1 ILE 104 HD13 -0.01 0.04 -0.05 -0.04 0.88 0.82 1yl3D1 ALA 105 H 0.06 0.08 0.10 -0.55 8.40 8.09 1yl3D1 ALA 105 HA 0.02 -0.07 0.30 -0.75 4.34 3.84 1yl3D1 ALA 105 HB3 0.03 0.05 0.08 -0.04 1.41 1.53 1yl3D1 PRO 106 HA 0.07 0.36 0.24 -0.51 4.44 4.60 1yl3D1 PRO 106 HB2 0.07 -0.02 -0.07 -0.04 2.28 2.22 1yl3D1 PRO 106 HB3 0.25 0.02 0.04 -0.04 2.02 2.28 1yl3D1 PRO 106 HG2 0.05 0.03 -0.06 -0.04 2.03 2.01 1yl3D1 PRO 106 HG3 0.22 -0.02 -0.07 -0.04 2.03 2.12 1yl3D1 PRO 106 HD2 0.09 -0.31 -1.46 -0.04 3.68 1.95 1yl3D1 PRO 106 HD3 0.19 -0.01 -0.04 -0.04 3.65 3.75 1yl3D1 LYS 107 H -0.03 2.49 -0.03 -0.55 8.42 10.30 1yl3D1 LYS 107 HA -0.05 -0.10 0.34 -0.75 4.32 3.76 1yl3D1 LYS 107 HB2 -0.04 0.29 0.18 -0.04 1.87 2.25 1yl3D1 LYS 107 HB3 -0.04 -0.15 -0.04 -0.04 1.79 1.53 1yl3D1 LYS 107 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.35 1yl3D1 LYS 107 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1yl3D1 LYS 107 HD2 -0.04 -0.07 -0.17 -0.04 1.69 1.37 1yl3D1 LYS 107 HD3 -0.03 0.00 -0.11 -0.04 1.68 1.50 1yl3D1 LYS 107 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.88 1yl3D1 LYS 107 HE3 -0.02 -0.01 -0.13 -0.04 2.99 2.79 1yl3D1 ASN 108 H -0.05 0.04 0.09 -0.55 8.53 8.06 1yl3D1 ASN 108 HA -0.04 -0.07 0.38 -0.75 4.76 4.28 1yl3D1 ASN 108 HB2 -0.02 -0.08 -0.10 -0.04 2.88 2.64 1yl3D1 ASN 108 HB3 -0.01 0.28 0.46 -0.04 2.79 3.48 1yl3D1 ASN 108 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.92 1yl3D1 ASN 108 HD22 -0.01 0.07 0.04 -0.04 7.74 7.79 1yl3D1 LEU 109 H -0.02 0.24 0.06 -0.55 8.37 8.11 1yl3D1 LEU 109 HA -0.02 -0.04 0.26 -0.75 4.35 3.79 1yl3D1 LEU 109 HB2 -0.03 0.05 0.01 -0.04 1.64 1.63 1yl3D1 LEU 109 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 1yl3D1 LEU 109 HG -0.01 0.01 0.04 -0.04 1.64 1.65 1yl3D1 LEU 109 HD13 -0.02 0.08 0.18 -0.04 0.93 1.14 1yl3D1 LEU 109 HD23 -0.02 0.05 0.01 -0.04 0.89 0.88 1yl3D1 LYS 110 H -0.03 -0.12 -0.06 -0.55 8.42 7.66 1yl3D1 LYS 110 HA -0.04 0.03 0.32 -0.75 4.32 3.88 1yl3D1 LYS 110 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 1yl3D1 LYS 110 HB3 -0.02 -0.12 0.13 -0.04 1.79 1.74 1yl3D1 LYS 110 HG2 -0.02 0.02 0.03 -0.04 1.46 1.45 1yl3D1 LYS 110 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.41 1yl3D1 LYS 110 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 1yl3D1 LYS 110 HD3 -0.01 -0.05 0.06 -0.04 1.68 1.64 1yl3D1 LYS 110 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1yl3D1 LYS 110 HE3 -0.02 -0.06 0.04 -0.04 2.99 2.91 1yl3D1 VAL 111 H -0.03 0.04 0.13 -0.55 8.24 7.83 1yl3D1 VAL 111 HA -0.03 0.03 0.34 -0.75 4.13 3.72 1yl3D1 VAL 111 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1yl3D1 VAL 111 HG13 -0.00 0.00 0.08 -0.04 0.97 1.00 1yl3D1 VAL 111 HG23 0.01 -0.05 0.15 -0.04 0.95 1.02 1yl3D1 GLY 112 H -0.02 -0.12 -0.42 -0.55 8.43 7.32 1yl3D1 GLY 112 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 1yl3D1 GLY 112 HA3 -0.02 -0.09 0.28 -0.51 4.01 3.67 1yl3D1 MET 113 H -0.02 0.51 0.69 -0.55 8.47 9.09 1yl3D1 MET 113 HA -0.04 -0.14 0.46 -0.75 4.52 4.05 1yl3D1 MET 113 HB2 -0.02 -0.07 0.06 -0.04 2.15 2.08 1yl3D1 MET 113 HB3 -0.03 -0.12 -0.08 -0.04 2.03 1.76 1yl3D1 MET 113 HG2 -0.04 -0.10 -0.32 -0.04 2.63 2.14 1yl3D1 MET 113 HG3 -0.04 0.22 -1.57 -0.04 2.56 1.13 1yl3D1 MET 113 HE3 -0.02 -0.03 -0.02 -0.04 2.10 1.99 1yl3D1 GLU 114 H -0.05 -0.51 0.39 -0.55 8.60 7.89 1yl3D1 GLU 114 HA -0.04 -0.02 0.35 -0.75 4.29 3.83 1yl3D1 GLU 114 HB2 -0.03 -0.12 0.31 -0.04 2.09 2.21 1yl3D1 GLU 114 HB3 -0.02 0.15 0.34 -0.04 1.99 2.42 1yl3D1 GLU 114 HG2 -0.02 -0.20 -0.07 -0.04 2.34 2.00 1yl3D1 GLU 114 HG3 -0.03 1.42 -0.19 -0.04 2.34 3.50 1yl3D1 ILE 115 H -0.07 0.38 0.40 -0.55 8.25 8.41 1yl3D1 ILE 115 HA -0.04 0.10 0.62 -0.75 4.18 4.11 1yl3D1 ILE 115 HB -0.05 -0.38 0.26 -0.04 1.89 1.68 1yl3D1 ILE 115 HG12 -0.04 0.12 0.01 -0.04 1.49 1.55 1yl3D1 ILE 115 HG13 -0.04 -0.08 -0.30 -0.04 1.21 0.75 1yl3D1 ILE 115 HG23 -0.03 0.10 0.04 -0.04 0.93 1.00 1yl3D1 ILE 115 HD13 -0.07 0.04 -0.00 -0.04 0.88 0.81 1yl3D1 MET 116 H -0.06 0.32 0.13 -0.55 8.47 8.31 1yl3D1 MET 116 HA -0.13 0.00 0.38 -0.75 4.52 4.02 1yl3D1 MET 116 HB2 -0.10 0.21 0.56 -0.04 2.15 2.78 1yl3D1 MET 116 HB3 -0.06 -0.05 0.09 -0.04 2.03 1.97 1yl3D1 MET 116 HG2 -0.08 -0.09 0.05 -0.04 2.63 2.47 1yl3D1 MET 116 HG3 -0.17 0.18 0.15 -0.04 2.56 2.67 1yl3D1 MET 116 HE3 -0.02 0.01 -0.52 -0.04 2.10 1.52 1yl3D1 SER 117 H -0.04 0.36 0.21 -0.55 8.46 8.45 1yl3D1 SER 117 HA -0.03 0.13 0.32 -0.75 4.49 4.15 1yl3D1 SER 117 HB2 -0.03 -0.07 -0.14 -0.04 3.95 3.67 1yl3D1 SER 117 HB3 -0.03 1.00 0.48 -0.04 3.93 5.34 1yl3D1 GLY 118 H -0.02 0.64 0.20 -0.55 8.43 8.70 1yl3D1 GLY 118 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 1yl3D1 GLY 118 HA3 -0.01 0.14 1.06 -0.51 4.01 4.70 1yl3D1 PRO 119 HA -0.01 0.04 0.40 -0.51 4.44 4.36 1yl3D1 PRO 119 HB2 -0.00 -0.06 0.09 -0.04 2.28 2.26 1yl3D1 PRO 119 HB3 -0.00 0.05 0.10 -0.04 2.02 2.12 1yl3D1 PRO 119 HG2 0.00 0.04 0.04 -0.04 2.03 2.07 1yl3D1 PRO 119 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 1yl3D1 PRO 119 HD2 0.00 0.04 0.12 -0.04 3.68 3.80 1yl3D1 PRO 119 HD3 0.00 0.08 0.16 -0.04 3.65 3.85 1yl3D1 ASP 120 H -0.01 -0.08 -0.28 -0.55 8.40 7.49 1yl3D1 ASP 120 HA -0.01 -0.02 0.38 -0.75 4.63 4.22 1yl3D1 ASP 120 HB2 -0.01 0.02 0.15 -0.04 2.71 2.84 1yl3D1 ASP 120 HB3 -0.01 -0.05 0.12 -0.04 2.70 2.72 1yl3D1 ALA 121 H -0.01 0.22 0.17 -0.55 8.40 8.23 1yl3D1 ALA 121 HA -0.02 0.16 0.24 -0.75 4.34 3.97 1yl3D1 ALA 121 HB3 -0.01 0.04 0.03 -0.04 1.41 1.42 1yl3D1 ASP 122 H -0.01 0.15 -0.05 -0.55 8.40 7.94 1yl3D1 ASP 122 HA -0.01 0.03 0.32 -0.75 4.63 4.21 1yl3D1 ASP 122 HB2 -0.02 -0.02 0.19 -0.04 2.71 2.83 1yl3D1 ASP 122 HB3 -0.02 0.36 0.52 -0.04 2.70 3.52 1yl3D1 ILE 123 H -0.01 0.14 0.09 -0.55 8.25 7.91 1yl3D1 ILE 123 HA -0.01 0.17 0.19 -0.75 4.18 3.77 1yl3D1 ILE 123 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1yl3D1 ILE 123 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 1yl3D1 ILE 123 HG13 -0.01 0.13 0.02 -0.04 1.21 1.31 1yl3D1 ILE 123 HG23 -0.00 0.01 0.08 -0.04 0.93 0.98 1yl3D1 ILE 123 HD13 -0.01 -0.08 0.03 -0.04 0.88 0.78 1yl3D1 LYS 124 H -0.01 0.12 -1.76 -0.55 8.42 6.21 1yl3D1 LYS 124 HA -0.01 -0.14 0.29 -0.75 4.32 3.71 1yl3D1 LYS 124 HB2 -0.02 0.11 0.15 -0.04 1.87 2.08 1yl3D1 LYS 124 HB3 -0.02 0.07 0.04 -0.04 1.79 1.84 1yl3D1 LYS 124 HG2 -0.02 0.02 0.05 -0.04 1.46 1.48 1yl3D1 LYS 124 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1yl3D1 LYS 124 HD2 -0.01 -0.12 -0.12 -0.04 1.69 1.40 1yl3D1 LYS 124 HD3 -0.01 0.00 0.05 -0.04 1.68 1.67 1yl3D1 LYS 124 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1yl3D1 LYS 124 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1yl3D1 ILE 125 H -0.00 -0.08 0.29 -0.55 8.25 7.91 1yl3D1 ILE 125 HA 0.01 0.05 0.43 -0.75 4.18 3.91 1yl3D1 ILE 125 HB 0.00 -0.09 0.19 -0.04 1.89 1.95 1yl3D1 ILE 125 HG12 0.03 -0.03 0.20 -0.04 1.49 1.64 1yl3D1 ILE 125 HG13 0.01 0.05 0.16 -0.04 1.21 1.38 1yl3D1 ILE 125 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 1yl3D1 ILE 125 HD13 0.00 -0.03 0.07 -0.04 0.88 0.88 1yl3D1 GLY 126 H 0.04 0.20 0.37 -0.55 8.43 8.49 1yl3D1 GLY 126 HA2 0.04 0.07 0.48 -0.51 4.01 4.08 1yl3D1 GLY 126 HA3 0.00 0.01 0.86 -0.51 4.01 4.36 1yl3D1 ASN 127 H -0.04 -0.03 0.16 -0.55 8.53 8.07 1yl3D1 ASN 127 HA -0.05 0.04 0.57 -0.75 4.76 4.56 1yl3D1 ASN 127 HB2 -0.03 0.37 -0.20 -0.04 2.88 2.98 1yl3D1 ASN 127 HB3 -0.04 -0.16 0.10 -0.04 2.79 2.65 1yl3D1 ASN 127 HD21 -0.03 -0.18 -0.04 -0.04 7.03 6.74 1yl3D1 ASN 127 HD22 -0.02 1.10 -0.56 -0.04 7.74 8.22 1yl3D1 ALA 128 H -0.05 0.12 0.32 -0.55 8.40 8.24 1yl3D1 ALA 128 HA -0.05 0.26 1.06 -0.75 4.34 4.85 1yl3D1 ALA 128 HB3 -0.07 -0.03 -0.14 -0.04 1.41 1.13 1yl3D1 LEU 129 H -0.05 0.73 0.39 -0.55 8.37 8.89 1yl3D1 LEU 129 HA -0.03 -0.11 0.35 -0.75 4.35 3.82 1yl3D1 LEU 129 HB2 -0.03 -0.11 -0.47 -0.04 1.64 0.99 1yl3D1 LEU 129 HB3 -0.02 0.27 0.09 -0.04 1.64 1.93 1yl3D1 LEU 129 HG -0.02 -0.35 -0.07 -0.04 1.64 1.15 1yl3D1 LEU 129 HD13 -0.02 0.11 -0.15 -0.04 0.93 0.83 1yl3D1 LEU 129 HD23 -0.02 0.04 -0.11 -0.04 0.89 0.76 1yl3D1 PRO 130 HA -0.03 0.43 0.84 -0.51 4.44 5.17 1yl3D1 PRO 130 HB2 -0.02 -0.35 0.15 -0.04 2.28 2.02 1yl3D1 PRO 130 HB3 -0.02 0.02 0.22 -0.04 2.02 2.20 1yl3D1 PRO 130 HG2 -0.02 -0.10 0.17 -0.04 2.03 2.04 1yl3D1 PRO 130 HG3 -0.02 0.17 0.12 -0.04 2.03 2.26 1yl3D1 PRO 130 HD2 -0.02 0.18 0.21 -0.04 3.68 4.01 1yl3D1 PRO 130 HD3 -0.02 -0.01 0.09 -0.04 3.65 3.67 1yl3D1 LEU 131 H -0.02 0.58 -0.01 -0.55 8.37 8.37 1yl3D1 LEU 131 HA -0.02 0.05 0.18 -0.75 4.35 3.82 1yl3D1 LEU 131 HB2 -0.02 0.02 -0.23 -0.04 1.64 1.37 1yl3D1 LEU 131 HB3 -0.01 -0.07 -0.12 -0.04 1.64 1.40 1yl3D1 LEU 131 HG -0.02 0.22 -0.21 -0.04 1.64 1.59 1yl3D1 LEU 131 HD13 -0.00 0.08 -0.04 -0.04 0.93 0.93 1yl3D1 LEU 131 HD23 -0.02 -0.01 -0.41 -0.04 0.89 0.41 1yl3D1 GLU 132 H -0.02 0.01 -0.50 -0.55 8.60 7.54 1yl3D1 GLU 132 HA -0.03 0.02 0.21 -0.75 4.29 3.73 1yl3D1 GLU 132 HB2 -0.02 0.00 -0.03 -0.04 2.09 2.00 1yl3D1 GLU 132 HB3 -0.02 -0.21 0.10 -0.04 1.99 1.82 1yl3D1 GLU 132 HG2 -0.02 0.04 -0.08 -0.04 2.34 2.24 1yl3D1 GLU 132 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.14 1yl3D1 ASN 133 H -0.02 0.07 -0.15 -0.55 8.53 7.88 1yl3D1 ASN 133 HA -0.02 -0.04 0.34 -0.75 4.76 4.29 1yl3D1 ASN 133 HB2 -0.02 -0.01 0.20 -0.04 2.88 3.01 1yl3D1 ASN 133 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 1yl3D1 ASN 133 HD21 -0.01 -0.11 0.09 -0.04 7.03 6.96 1yl3D1 ASN 133 HD22 -0.01 -0.10 0.07 -0.04 7.74 7.65 1yl3D1 ILE 134 H -0.02 0.53 0.14 -0.55 8.25 8.35 1yl3D1 ILE 134 HA -0.02 0.06 0.50 -0.75 4.18 3.96 1yl3D1 ILE 134 HB -0.02 0.22 -0.53 -0.04 1.89 1.53 1yl3D1 ILE 134 HG12 -0.02 -0.11 0.03 -0.04 1.49 1.35 1yl3D1 ILE 134 HG13 -0.02 0.74 -0.24 -0.04 1.21 1.64 1yl3D1 ILE 134 HG23 -0.01 -0.06 -0.21 -0.04 0.93 0.60 1yl3D1 ILE 134 HD13 -0.02 -0.11 -0.22 -0.04 0.88 0.49 1yl3D1 PRO 135 HA -0.01 0.02 0.57 -0.51 4.44 4.51 1yl3D1 PRO 135 HB2 -0.01 0.05 -0.10 -0.04 2.28 2.18 1yl3D1 PRO 135 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.02 1yl3D1 PRO 135 HG2 -0.00 -0.02 0.09 -0.04 2.03 2.06 1yl3D1 PRO 135 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1yl3D1 PRO 135 HD2 -0.01 0.20 0.16 -0.04 3.68 3.99 1yl3D1 PRO 135 HD3 -0.01 0.08 -0.00 -0.04 3.65 3.68 1yl3D1 VAL 136 H -0.01 0.12 0.20 -0.55 8.24 8.01 1yl3D1 VAL 136 HA -0.01 0.10 0.68 -0.75 4.13 4.15 1yl3D1 VAL 136 HB -0.01 -0.02 0.22 -0.04 2.12 2.27 1yl3D1 VAL 136 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1yl3D1 VAL 136 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1yl3D1 GLY 137 H 0.00 0.43 0.40 -0.55 8.43 8.72 1yl3D1 GLY 137 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 1yl3D1 GLY 137 HA3 0.00 0.15 0.82 -0.51 4.01 4.46 1yl3D1 THR 138 H 0.00 0.14 0.24 -0.55 8.28 8.12 1yl3D1 THR 138 HA 0.01 0.14 0.93 -0.75 4.39 4.72 1yl3D1 THR 138 HB 0.01 0.05 -0.05 -0.04 4.32 4.29 1yl3D1 THR 138 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.03 1yl3D1 LEU 139 H 0.02 0.15 0.25 -0.55 8.37 8.24 1yl3D1 LEU 139 HA 0.03 0.17 0.75 -0.75 4.35 4.55 1yl3D1 LEU 139 HB2 0.01 0.18 0.08 -0.04 1.64 1.88 1yl3D1 LEU 139 HB3 0.01 -0.05 0.11 -0.04 1.64 1.67 1yl3D1 LEU 139 HG 0.01 0.01 0.20 -0.04 1.64 1.82 1yl3D1 LEU 139 HD13 0.05 -0.04 0.33 -0.04 0.93 1.22 1yl3D1 LEU 139 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1yl3D1 VAL 140 H 0.08 0.65 0.53 -0.55 8.24 8.95 1yl3D1 VAL 140 HA 0.19 0.08 1.05 -0.75 4.13 4.69 1yl3D1 VAL 140 HB 0.04 -0.09 -0.14 -0.04 2.12 1.89 1yl3D1 VAL 140 HG13 -0.05 0.09 -0.34 -0.04 0.97 0.62 1yl3D1 VAL 140 HG23 0.03 0.05 -0.30 -0.04 0.95 0.69 1yl3D1 HIS 141 H -0.15 1.04 0.44 -0.55 8.41 9.19 1yl3D1 HIS 141 HA 0.01 -0.01 0.51 -0.75 4.63 4.39 1yl3D1 HIS 141 HB2 0.01 -0.04 0.15 -0.04 3.26 3.35 1yl3D1 HIS 141 HB3 0.01 0.12 0.11 -0.04 3.20 3.39 1yl3D1 HIS 141 HD2 0.01 -0.10 -0.11 -0.04 6.97 6.72 1yl3D1 HIS 141 HE1 -0.01 -0.29 -1.14 -0.04 7.75 6.27 1yl3D1 ASN 142 H 0.07 0.41 0.11 -0.55 8.53 8.58 1yl3D1 ASN 142 HA -0.06 0.04 0.30 -0.75 4.76 4.29 1yl3D1 ASN 142 HB2 -0.19 -0.18 0.58 -0.04 2.88 3.06 1yl3D1 ASN 142 HB3 -0.13 -0.04 0.15 -0.04 2.79 2.73 1yl3D1 ASN 142 HD21 -0.10 0.08 -0.08 -0.04 7.03 6.89 1yl3D1 ASN 142 HD22 -0.10 -0.10 -0.06 -0.04 7.74 7.44 1yl3D1 ILE 143 H 0.03 0.00 -0.48 -0.55 8.25 7.25 1yl3D1 ILE 143 HA 0.00 0.14 0.02 -0.75 4.18 3.59 1yl3D1 ILE 143 HB 0.04 -0.08 -0.98 -0.04 1.89 0.83 1yl3D1 ILE 143 HG12 0.06 -0.07 -0.07 -0.04 1.49 1.37 1yl3D1 ILE 143 HG13 0.07 0.08 -0.06 -0.04 1.21 1.26 1yl3D1 ILE 143 HG23 0.03 0.00 -0.08 -0.04 0.93 0.84 1yl3D1 ILE 143 HD13 0.09 0.14 -0.30 -0.04 0.88 0.77 1yl3D1 GLU 144 H -0.04 0.50 0.38 -0.55 8.60 8.90 1yl3D1 GLU 144 HA -0.03 -0.04 0.42 -0.75 4.29 3.89 1yl3D1 GLU 144 HB2 -0.08 0.05 0.08 -0.04 2.09 2.10 1yl3D1 GLU 144 HB3 -0.04 0.24 0.40 -0.04 1.99 2.55 1yl3D1 GLU 144 HG2 -0.04 -0.02 -0.18 -0.04 2.34 2.05 1yl3D1 GLU 144 HG3 -0.08 0.01 0.01 -0.04 2.34 2.24 1yl3D1 LEU 145 H 0.01 0.17 0.24 -0.55 8.37 8.25 1yl3D1 LEU 145 HA 0.01 0.07 0.43 -0.75 4.35 4.12 1yl3D1 LEU 145 HB2 0.02 0.13 0.23 -0.04 1.64 1.98 1yl3D1 LEU 145 HB3 0.02 -0.26 0.28 -0.04 1.64 1.64 1yl3D1 LEU 145 HG 0.02 0.03 0.04 -0.04 1.64 1.69 1yl3D1 LEU 145 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1yl3D1 LEU 145 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1yl3D1 LYS 146 H 0.01 0.11 0.11 -0.55 8.42 8.10 1yl3D1 LYS 146 HA 0.01 0.00 0.58 -0.75 4.32 4.16 1yl3D1 LYS 146 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1yl3D1 LYS 146 HB3 0.01 0.05 -0.11 -0.04 1.79 1.70 1yl3D1 LYS 146 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 1yl3D1 LYS 146 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1yl3D1 LYS 146 HD2 0.01 0.00 0.03 -0.04 1.69 1.70 1yl3D1 LYS 146 HD3 0.01 0.00 0.06 -0.04 1.68 1.71 1yl3D1 LYS 146 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1yl3D1 LYS 146 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1yl3D1 PRO 147 HA -0.01 0.00 0.21 -0.51 4.44 4.13 1yl3D1 PRO 147 HB2 0.00 0.07 0.07 -0.04 2.28 2.38 1yl3D1 PRO 147 HB3 0.00 -0.02 0.10 -0.04 2.02 2.06 1yl3D1 PRO 147 HG2 0.01 0.05 -0.05 -0.04 2.03 2.00 1yl3D1 PRO 147 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1yl3D1 PRO 147 HD2 0.01 0.06 0.26 -0.04 3.68 3.98 1yl3D1 PRO 147 HD3 0.01 0.10 0.22 -0.04 3.65 3.94 1yl3D1 GLY 148 H -0.02 0.33 0.03 -0.55 8.43 8.22 1yl3D1 GLY 148 HA2 -0.05 -0.03 0.32 -0.51 4.01 3.73 1yl3D1 GLY 148 HA3 -0.02 0.18 0.98 -0.51 4.01 4.64 1yl3D1 ARG 149 H -0.03 0.15 0.07 -0.55 8.46 8.10 1yl3D1 ARG 149 HA 0.04 0.16 0.78 -0.75 4.34 4.56 1yl3D1 ARG 149 HB2 0.05 -0.00 0.11 -0.04 1.90 2.02 1yl3D1 ARG 149 HB3 0.07 -0.02 0.13 -0.04 1.80 1.94 1yl3D1 ARG 149 HG2 0.01 0.50 0.01 -0.04 1.67 2.15 1yl3D1 ARG 149 HG3 0.03 -0.20 0.06 -0.04 1.67 1.52 1yl3D1 ARG 149 HD2 0.02 -0.09 -0.18 -0.04 3.22 2.93 1yl3D1 ARG 149 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1yl3D1 GLY 150 H -0.15 0.02 -0.34 -0.55 8.43 7.42 1yl3D1 GLY 150 HA2 -0.71 -0.01 0.35 -0.51 4.01 3.13 1yl3D1 GLY 150 HA3 -1.71 0.12 0.56 -0.51 4.01 2.47 1yl3D1 GLY 151 H -1.51 0.21 0.19 -0.55 8.43 6.78 1yl3D1 GLY 151 HA2 -0.17 0.25 0.28 -0.51 4.01 3.86 1yl3D1 GLY 151 HA3 -0.10 -0.08 0.17 -0.51 4.01 3.49 1yl3D1 GLN 152 H -0.01 0.05 -1.11 -0.55 8.47 6.85 1yl3D1 GLN 152 HA 0.09 0.21 0.92 -0.75 4.36 4.83 1yl3D1 GLN 152 HB2 0.01 0.16 0.82 -0.04 2.15 3.10 1yl3D1 GLN 152 HB3 0.03 -0.02 0.37 -0.04 2.02 2.36 1yl3D1 GLN 152 HG2 0.02 -0.18 0.19 -0.04 2.40 2.40 1yl3D1 GLN 152 HG3 0.06 0.16 0.05 -0.04 2.39 2.62 1yl3D1 GLN 152 HE21 -0.10 0.65 -0.94 -0.04 6.97 6.55 1yl3D1 GLN 152 HE22 0.02 0.25 -2.29 -0.04 7.69 5.62 1yl3D1 LEU 153 H 0.10 0.22 -0.27 -0.55 8.37 7.86 1yl3D1 LEU 153 HA 0.06 0.04 0.17 -0.75 4.35 3.87 1yl3D1 LEU 153 HB2 0.04 0.58 0.69 -0.04 1.64 2.91 1yl3D1 LEU 153 HB3 0.05 -0.25 0.28 -0.04 1.64 1.67 1yl3D1 LEU 153 HG 0.04 -0.07 0.10 -0.04 1.64 1.67 1yl3D1 LEU 153 HD13 0.04 0.04 -0.13 -0.04 0.93 0.84 1yl3D1 LEU 153 HD23 0.03 -0.00 0.05 -0.04 0.89 0.93 1yl3D1 VAL 154 H 0.05 0.11 0.13 -0.55 8.24 7.98 1yl3D1 VAL 154 HA 0.05 -0.01 0.42 -0.75 4.13 3.84 1yl3D1 VAL 154 HB 0.10 -0.24 0.15 -0.04 2.12 2.10 1yl3D1 VAL 154 HG13 0.06 0.03 -0.10 -0.04 0.97 0.92 1yl3D1 VAL 154 HG23 0.03 -0.04 0.26 -0.04 0.95 1.16 1yl3D1 ARG 155 H 0.05 0.21 0.09 -0.55 8.46 8.25 1yl3D1 ARG 155 HA 0.08 0.10 0.64 -0.75 4.34 4.40 1yl3D1 ARG 155 HB2 0.04 -0.03 -0.02 -0.04 1.90 1.86 1yl3D1 ARG 155 HB3 0.06 0.06 0.07 -0.04 1.80 1.95 1yl3D1 ARG 155 HG2 0.06 -0.18 -0.38 -0.04 1.67 1.13 1yl3D1 ARG 155 HG3 0.05 -0.01 -0.08 -0.04 1.67 1.60 1yl3D1 ARG 155 HD2 0.11 0.05 -0.07 -0.04 3.22 3.27 1yl3D1 ARG 155 HD3 0.12 0.01 -0.11 -0.04 3.22 3.19 1yl3D1 ALA 156 H 0.05 0.17 0.09 -0.55 8.40 8.15 1yl3D1 ALA 156 HA 0.02 0.02 0.51 -0.75 4.34 4.14 1yl3D1 ALA 156 HB3 0.02 0.02 0.23 -0.04 1.41 1.64 1yl3D1 ALA 157 H 0.02 0.30 0.46 -0.55 8.40 8.63 1yl3D1 ALA 157 HA 0.01 -0.08 0.33 -0.75 4.34 3.85 1yl3D1 ALA 157 HB3 0.02 -0.04 0.14 -0.04 1.41 1.49 1yl3D1 GLY 158 H -0.01 -0.04 -0.18 -0.55 8.43 7.65 1yl3D1 GLY 158 HA2 -0.06 -0.12 0.34 -0.51 4.01 3.66 1yl3D1 GLY 158 HA3 -0.03 -0.08 0.35 -0.51 4.01 3.75 1yl3D1 THR 159 H -0.02 0.00 0.04 -0.55 8.28 7.75 1yl3D1 THR 159 HA -0.03 -0.03 0.34 -0.75 4.39 3.92 1yl3D1 THR 159 HB -0.01 0.01 0.01 -0.04 4.32 4.29 1yl3D1 THR 159 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.18 1yl3D1 SER 160 H -0.02 -0.01 0.16 -0.55 8.46 8.04 1yl3D1 SER 160 HA 0.01 0.14 1.10 -0.75 4.49 4.99 1yl3D1 SER 160 HB2 0.08 0.11 0.63 -0.04 3.95 4.73 1yl3D1 SER 160 HB3 -0.05 0.13 0.11 -0.04 3.93 4.07 1yl3D1 ALA 161 H 0.06 0.73 0.48 -0.55 8.40 9.12 1yl3D1 ALA 161 HA 0.02 0.31 1.14 -0.75 4.34 5.06 1yl3D1 ALA 161 HB3 0.03 -0.05 0.05 -0.04 1.41 1.40 1yl3D1 GLN 162 H 0.02 0.32 0.41 -0.55 8.47 8.67 1yl3D1 GLN 162 HA 0.02 0.48 1.09 -0.75 4.36 5.20 1yl3D1 GLN 162 HB2 0.01 -0.08 0.14 -0.04 2.15 2.18 1yl3D1 GLN 162 HB3 0.01 0.04 -0.16 -0.04 2.02 1.87 1yl3D1 GLN 162 HG2 0.01 0.01 -0.09 -0.04 2.40 2.29 1yl3D1 GLN 162 HG3 0.01 0.04 -0.24 -0.04 2.39 2.17 1yl3D1 GLN 162 HE21 0.01 0.24 -0.82 -0.04 6.97 6.36 1yl3D1 GLN 162 HE22 0.01 0.01 -0.29 -0.04 7.69 7.38 1yl3D1 VAL 163 H 0.01 0.63 0.27 -0.55 8.24 8.60 1yl3D1 VAL 163 HA 0.01 0.23 0.47 -0.75 4.13 4.08 1yl3D1 VAL 163 HB 0.00 -0.47 0.50 -0.04 2.12 2.10 1yl3D1 VAL 163 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1yl3D1 VAL 163 HG23 0.00 0.10 0.02 -0.04 0.95 1.04 1yl3D1 LEU 164 H 0.01 0.85 0.20 -0.55 8.37 8.89 1yl3D1 LEU 164 HA 0.01 0.03 0.58 -0.75 4.35 4.21 1yl3D1 LEU 164 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 1yl3D1 LEU 164 HB3 0.01 -0.01 0.16 -0.04 1.64 1.76 1yl3D1 LEU 164 HG 0.01 0.00 -0.05 -0.04 1.64 1.56 1yl3D1 LEU 164 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1yl3D1 LEU 164 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 1yl3D1 GLY 165 H 0.00 0.24 -0.47 -0.55 8.43 7.65 1yl3D1 GLY 165 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 1yl3D1 GLY 165 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 1yl3D1 LYS 166 H -0.02 0.26 0.20 -0.55 8.42 8.30 1yl3D1 LYS 166 HA -0.00 -0.09 0.74 -0.75 4.32 4.22 1yl3D1 LYS 166 HB2 -0.05 0.06 0.26 -0.04 1.87 2.10 1yl3D1 LYS 166 HB3 -0.02 0.01 -0.09 -0.04 1.79 1.65 1yl3D1 LYS 166 HG2 -0.04 -0.12 0.03 -0.04 1.46 1.29 1yl3D1 LYS 166 HG3 -0.08 0.03 -0.14 -0.04 1.46 1.22 1yl3D1 LYS 166 HD2 -0.04 -0.00 -0.09 -0.04 1.69 1.52 1yl3D1 LYS 166 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 1yl3D1 LYS 166 HE2 -0.04 -0.17 0.04 -0.04 2.99 2.77 1yl3D1 LYS 166 HE3 -0.06 -0.13 -0.01 -0.04 2.99 2.75 1yl3D1 GLU 167 H -0.14 0.57 0.33 -0.55 8.60 8.81 1yl3D1 GLU 167 HA -0.19 0.12 0.91 -0.75 4.29 4.37 1yl3D1 GLU 167 HB2 0.63 -0.01 -0.10 -0.04 2.09 2.58 1yl3D1 GLU 167 HB3 0.10 -0.06 0.08 -0.04 1.99 2.07 1yl3D1 GLU 167 HG2 0.18 -0.00 -0.19 -0.04 2.34 2.28 1yl3D1 GLU 167 HG3 0.17 -0.01 -0.11 -0.04 2.34 2.35 1yl3D1 GLY 168 H -0.38 0.06 0.13 -0.55 8.43 7.70 1yl3D1 GLY 168 HA2 -0.27 0.03 0.32 -0.51 4.01 3.57 1yl3D1 GLY 168 HA3 -0.52 -0.02 0.37 -0.51 4.01 3.33 1yl3D1 LYS 169 H 0.13 0.00 0.11 -0.55 8.42 8.11 1yl3D1 LYS 169 HA -0.05 0.12 0.55 -0.75 4.32 4.18 1yl3D1 LYS 169 HB2 0.13 0.02 0.21 -0.04 1.87 2.19 1yl3D1 LYS 169 HB3 0.06 -0.11 0.30 -0.04 1.79 2.01 1yl3D1 LYS 169 HG2 0.01 -0.04 0.10 -0.04 1.46 1.49 1yl3D1 LYS 169 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1yl3D1 LYS 169 HD2 0.03 0.01 0.07 -0.04 1.69 1.76 1yl3D1 LYS 169 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1yl3D1 LYS 169 HE2 0.09 0.02 0.07 -0.04 2.99 3.13 1yl3D1 LYS 169 HE3 0.06 0.02 0.05 -0.04 2.99 3.08 1yl3D1 TYR 170 H -0.50 0.98 -0.77 -0.55 8.29 7.45 1yl3D1 TYR 170 HA -0.00 0.27 0.89 -0.75 4.56 4.96 1yl3D1 TYR 170 HB2 0.00 -0.03 -0.09 -0.04 3.06 2.90 1yl3D1 TYR 170 HB3 0.00 -0.02 -0.13 -0.04 2.98 2.78 1yl3D1 TYR 170 HD2 0.00 -0.07 -0.29 -0.04 7.15 6.75 1yl3D1 TYR 170 HE2 0.00 -0.04 -0.08 -0.04 6.85 6.69 1yl3D1 VAL 171 H 0.06 0.43 0.08 -0.55 8.24 8.25 1yl3D1 VAL 171 HA -0.03 -0.03 1.01 -0.75 4.13 4.33 1yl3D1 VAL 171 HB -0.01 0.02 -0.11 -0.04 2.12 1.98 1yl3D1 VAL 171 HG13 -0.05 0.02 -0.30 -0.04 0.97 0.60 1yl3D1 VAL 171 HG23 0.01 -0.02 -0.11 -0.04 0.95 0.79 1yl3D1 ILE 172 H 0.01 0.26 0.42 -0.55 8.25 8.39 1yl3D1 ILE 172 HA 0.04 -0.02 0.52 -0.75 4.18 3.96 1yl3D1 ILE 172 HB 0.02 1.89 0.21 -0.04 1.89 3.96 1yl3D1 ILE 172 HG12 0.05 -0.09 -0.18 -0.04 1.49 1.22 1yl3D1 ILE 172 HG13 0.06 -0.16 -0.21 -0.04 1.21 0.87 1yl3D1 ILE 172 HG23 0.02 -0.04 -0.38 -0.04 0.93 0.48 1yl3D1 ILE 172 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 1yl3D1 VAL 173 H 0.03 0.66 0.36 -0.55 8.24 8.74 1yl3D1 VAL 173 HA 0.02 0.30 0.85 -0.75 4.13 4.55 1yl3D1 VAL 173 HB 0.02 -0.13 -0.16 -0.04 2.12 1.81 1yl3D1 VAL 173 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 1yl3D1 VAL 173 HG23 0.02 0.26 0.19 -0.04 0.95 1.38 1yl3D1 ARG 174 H 0.02 0.46 0.45 -0.55 8.46 8.83 1yl3D1 ARG 174 HA 0.01 0.11 0.82 -0.75 4.34 4.53 1yl3D1 ARG 174 HB2 0.01 0.04 0.19 -0.04 1.90 2.10 1yl3D1 ARG 174 HB3 0.01 -0.19 0.30 -0.04 1.80 1.88 1yl3D1 ARG 174 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.58 1yl3D1 ARG 174 HG3 0.01 0.01 -0.26 -0.04 1.67 1.39 1yl3D1 ARG 174 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.09 1yl3D1 ARG 174 HD3 0.01 0.42 0.13 -0.04 3.22 3.73 1yl3D1 LEU 175 H 0.01 0.68 0.23 -0.55 8.37 8.75 1yl3D1 LEU 175 HA 0.02 0.05 0.54 -0.75 4.35 4.20 1yl3D1 LEU 175 HB2 0.02 -0.19 0.05 -0.04 1.64 1.48 1yl3D1 LEU 175 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1yl3D1 LEU 175 HG 0.02 0.15 0.01 -0.04 1.64 1.77 1yl3D1 LEU 175 HD13 0.01 -0.05 -0.31 -0.04 0.93 0.55 1yl3D1 LEU 175 HD23 0.02 -0.11 -0.04 -0.04 0.89 0.72 1yl3D1 ALA 176 H 0.02 0.33 0.32 -0.55 8.40 8.52 1yl3D1 ALA 176 HA 0.01 0.08 0.40 -0.75 4.34 4.08 1yl3D1 ALA 176 HB3 0.02 -0.04 0.06 -0.04 1.41 1.41 1yl3D1 SER 177 H 0.02 0.02 -0.14 -0.55 8.46 7.81 1yl3D1 SER 177 HA 0.01 -0.01 0.25 -0.75 4.49 3.99 1yl3D1 SER 177 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.85 1yl3D1 SER 177 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1yl3D1 GLY 178 H 0.01 1.09 -0.38 -0.55 8.43 8.61 1yl3D1 GLY 178 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1yl3D1 GLY 178 HA3 0.01 0.14 1.23 -0.51 4.01 4.88 1yl3D1 GLU 179 H 0.01 0.41 0.25 -0.55 8.60 8.73 1yl3D1 GLU 179 HA 0.01 0.14 0.58 -0.75 4.29 4.26 1yl3D1 GLU 179 HB2 0.01 -0.05 -0.14 -0.04 2.09 1.87 1yl3D1 GLU 179 HB3 0.01 -0.14 0.20 -0.04 1.99 2.01 1yl3D1 GLU 179 HG2 0.01 0.42 0.20 -0.04 2.34 2.93 1yl3D1 GLU 179 HG3 0.01 -0.05 -0.07 -0.04 2.34 2.19 1yl3D1 VAL 180 H 0.01 0.25 0.20 -0.55 8.24 8.15 1yl3D1 VAL 180 HA 0.01 0.12 0.97 -0.75 4.13 4.48 1yl3D1 VAL 180 HB 0.01 -0.00 0.02 -0.04 2.12 2.11 1yl3D1 VAL 180 HG13 0.01 -0.02 0.12 -0.04 0.97 1.04 1yl3D1 VAL 180 HG23 0.01 0.05 -0.34 -0.04 0.95 0.63 1yl3D1 ARG 181 H 0.02 0.77 0.40 -0.55 8.46 9.10 1yl3D1 ARG 181 HA 0.02 0.04 0.37 -0.75 4.34 4.02 1yl3D1 ARG 181 HB2 0.01 -0.00 -0.40 -0.04 1.90 1.47 1yl3D1 ARG 181 HB3 0.02 0.03 0.04 -0.04 1.80 1.84 1yl3D1 ARG 181 HG2 0.01 -0.06 0.18 -0.04 1.67 1.76 1yl3D1 ARG 181 HG3 0.01 0.08 0.19 -0.04 1.67 1.91 1yl3D1 ARG 181 HD2 0.00 -0.00 0.07 -0.04 3.22 3.25 1yl3D1 ARG 181 HD3 0.00 -0.02 0.05 -0.04 3.22 3.21 1yl3D1 MET 182 H 0.03 0.12 0.15 -0.55 8.47 8.23 1yl3D1 MET 182 HA 0.04 0.23 1.48 -0.75 4.52 5.52 1yl3D1 MET 182 HB2 0.08 -0.09 -0.02 -0.04 2.15 2.07 1yl3D1 MET 182 HB3 0.11 0.19 -0.09 -0.04 2.03 2.20 1yl3D1 MET 182 HG2 0.06 0.02 -0.84 -0.04 2.63 1.83 1yl3D1 MET 182 HG3 0.08 -0.07 -0.29 -0.04 2.56 2.24 1yl3D1 MET 182 HE3 0.25 -0.02 -0.18 -0.04 2.10 2.11 1yl3D1 ILE 183 H 0.04 0.56 0.37 -0.55 8.25 8.67 1yl3D1 ILE 183 HA 0.03 0.07 0.62 -0.75 4.18 4.15 1yl3D1 ILE 183 HB 0.02 0.01 0.09 -0.04 1.89 1.97 1yl3D1 ILE 183 HG12 0.02 -0.09 0.03 -0.04 1.49 1.41 1yl3D1 ILE 183 HG13 0.02 -0.07 -0.08 -0.04 1.21 1.04 1yl3D1 ILE 183 HG23 0.01 0.14 0.21 -0.04 0.93 1.26 1yl3D1 ILE 183 HD13 0.01 0.15 -0.18 -0.04 0.88 0.82 1yl3D1 LEU 184 H 0.03 0.19 0.18 -0.55 8.37 8.23 1yl3D1 LEU 184 HA 0.09 0.31 0.98 -0.75 4.35 4.98 1yl3D1 LEU 184 HB2 0.03 -0.04 0.16 -0.04 1.64 1.74 1yl3D1 LEU 184 HB3 0.05 -0.05 0.31 -0.04 1.64 1.90 1yl3D1 LEU 184 HG 0.04 -0.06 -0.03 -0.04 1.64 1.54 1yl3D1 LEU 184 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1yl3D1 LEU 184 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1yl3D1 GLY 185 H 0.03 0.14 0.16 -0.55 8.43 8.21 1yl3D1 GLY 185 HA2 -0.02 0.14 0.15 -0.51 4.01 3.78 1yl3D1 GLY 185 HA3 0.00 -0.05 0.46 -0.51 4.01 3.91 1yl3D1 LYS 186 H -0.01 0.12 0.15 -0.55 8.42 8.13 1yl3D1 LYS 186 HA -0.02 -0.03 0.42 -0.75 4.32 3.94 1yl3D1 LYS 186 HB2 -0.01 -0.01 0.18 -0.04 1.87 1.99 1yl3D1 LYS 186 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.77 1yl3D1 LYS 186 HG2 -0.01 0.06 0.21 -0.04 1.46 1.67 1yl3D1 LYS 186 HG3 -0.01 -0.00 0.10 -0.04 1.46 1.51 1yl3D1 LYS 186 HD2 -0.01 0.02 -0.16 -0.04 1.69 1.50 1yl3D1 LYS 186 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.61 1yl3D1 LYS 186 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1yl3D1 LYS 186 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 1yl3D1 CYS 187 H -0.01 -0.07 -1.65 -0.55 8.50 6.23 1yl3D1 CYS 187 HA -0.01 -0.10 0.20 -0.75 4.58 3.92 1yl3D1 CYS 187 HB2 -0.01 0.05 -0.05 -0.04 2.97 2.92 1yl3D1 CYS 187 HB3 -0.01 0.18 0.10 -0.04 2.97 3.20 1yl3D1 ARG 188 H -0.03 0.12 0.13 -0.55 8.46 8.13 1yl3D1 ARG 188 HA -0.03 0.22 1.18 -0.75 4.34 4.95 1yl3D1 ARG 188 HB2 -0.05 -0.10 -0.06 -0.04 1.90 1.66 1yl3D1 ARG 188 HB3 -0.05 -0.01 -0.06 -0.04 1.80 1.64 1yl3D1 ARG 188 HG2 -0.03 -0.02 -0.83 -0.04 1.67 0.75 1yl3D1 ARG 188 HG3 -0.03 0.13 -0.36 -0.04 1.67 1.37 1yl3D1 ARG 188 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1yl3D1 ARG 188 HD3 -0.04 -0.03 -0.19 -0.04 3.22 2.92 1yl3D1 ALA 189 H -0.05 0.70 0.28 -0.55 8.40 8.79 1yl3D1 ALA 189 HA -0.08 0.09 0.26 -0.75 4.34 3.86 1yl3D1 ALA 189 HB3 -0.04 0.05 -0.13 -0.04 1.41 1.25 1yl3D1 THR 190 H -0.19 0.59 0.35 -0.55 8.28 8.48 1yl3D1 THR 190 HA -0.10 0.21 1.05 -0.75 4.39 4.79 1yl3D1 THR 190 HB -0.13 0.00 -0.57 -0.04 4.32 3.58 1yl3D1 THR 190 HG23 -0.12 -0.05 -0.20 -0.04 1.22 0.82 1yl3D1 VAL 191 H -0.06 0.63 0.18 -0.55 8.24 8.44 1yl3D1 VAL 191 HA 0.03 0.06 1.36 -0.75 4.13 4.82 1yl3D1 VAL 191 HB 0.09 0.43 0.48 -0.04 2.12 3.07 1yl3D1 VAL 191 HG13 0.01 -0.09 -0.28 -0.04 0.97 0.57 1yl3D1 VAL 191 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1yl3D1 GLY 192 H 0.18 0.71 0.39 -0.55 8.43 9.16 1yl3D1 GLY 192 HA2 0.06 -0.04 0.44 -0.51 4.01 3.96 1yl3D1 GLY 192 HA3 0.12 0.09 0.88 -0.51 4.01 4.59 1yl3D1 GLU 193 H 0.01 0.23 0.09 -0.55 8.60 8.38 1yl3D1 GLU 193 HA -0.25 0.15 0.66 -0.75 4.29 4.09 1yl3D1 GLU 193 HB2 -0.05 0.19 0.03 -0.04 2.09 2.22 1yl3D1 GLU 193 HB3 -0.08 -0.17 0.02 -0.04 1.99 1.72 1yl3D1 GLU 193 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.12 1yl3D1 GLU 193 HG3 -0.05 -0.03 -0.19 -0.04 2.34 2.03 1yl3D1 VAL 194 H -0.17 0.05 -0.02 -0.55 8.24 7.56 1yl3D1 VAL 194 HA -0.05 0.19 0.56 -0.75 4.13 4.08 1yl3D1 VAL 194 HB -0.02 0.03 0.14 -0.04 2.12 2.22 1yl3D1 VAL 194 HG13 -0.15 0.07 -0.30 -0.04 0.97 0.54 1yl3D1 VAL 194 HG23 -0.05 -0.14 0.04 -0.04 0.95 0.76 1yl3D1 GLY 195 H -0.01 0.01 0.20 -0.55 8.43 8.08 1yl3D1 GLY 195 HA2 -0.03 0.13 0.56 -0.51 4.01 4.16 1yl3D1 GLY 195 HA3 -0.03 0.13 0.14 -0.51 4.01 3.74 1yl3D1 ASN 196 H -0.01 0.01 0.17 -0.55 8.53 8.16 1yl3D1 ASN 196 HA 0.02 0.06 0.45 -0.75 4.76 4.53 1yl3D1 ASN 196 HB2 0.02 0.06 -0.08 -0.04 2.88 2.83 1yl3D1 ASN 196 HB3 0.02 0.12 0.17 -0.04 2.79 3.06 1yl3D1 ASN 196 HD21 -0.01 -0.03 0.06 -0.04 7.03 7.01 1yl3D1 ASN 196 HD22 0.00 -0.10 0.26 -0.04 7.74 7.86 1yl3D1 GLY 197 H 0.03 0.21 0.23 -0.55 8.43 8.36 1yl3D1 GLY 197 HA2 0.01 0.11 0.29 -0.51 4.01 3.92 1yl3D1 GLY 197 HA3 0.03 0.09 0.43 -0.51 4.01 4.05 1yl3D1 GLY 198 H 0.01 0.52 0.31 -0.55 8.43 8.72 1yl3D1 GLY 198 HA2 0.01 0.04 0.38 -0.51 4.01 3.93 1yl3D1 GLY 198 HA3 0.02 0.10 0.56 -0.51 4.01 4.18 1yl3D1 ARG 199 H 0.02 0.01 -2.32 -0.55 8.46 5.63 1yl3D1 ARG 199 HA 0.03 0.09 0.06 -0.75 4.34 3.77 1yl3D1 ARG 199 HB2 0.02 -0.10 -0.31 -0.04 1.90 1.47 1yl3D1 ARG 199 HB3 0.03 0.07 0.10 -0.04 1.80 1.95 1yl3D1 ARG 199 HG2 0.03 0.10 0.01 -0.04 1.67 1.77 1yl3D1 ARG 199 HG3 0.03 0.00 0.01 -0.04 1.67 1.67 1yl3D1 ARG 199 HD2 0.03 -0.27 0.13 -0.04 3.22 3.06 1yl3D1 ARG 199 HD3 0.03 0.09 -0.05 -0.04 3.22 3.26 1yl3D1 THR 200 H 0.03 -0.06 -1.16 -0.55 8.28 6.54 1yl3D1 THR 200 HA 0.05 0.16 0.66 -0.75 4.39 4.50 1yl3D1 THR 200 HB 0.04 -0.41 0.24 -0.04 4.32 4.15 1yl3D1 THR 200 HG23 0.03 0.01 0.02 -0.04 1.22 1.23 1yl3D1 ASP 201 H 0.06 0.06 0.09 -0.55 8.40 8.06 1yl3D1 ASP 201 HA 0.10 0.03 0.35 -0.75 4.63 4.35 1yl3D1 ASP 201 HB2 0.06 -0.33 0.13 -0.04 2.71 2.53 1yl3D1 ASP 201 HB3 0.05 0.04 0.09 -0.04 2.70 2.84 1yl3D1 LYS 202 H 0.08 -0.05 0.05 -0.55 8.42 7.94 1yl3D1 LYS 202 HA 0.06 -0.05 0.38 -0.75 4.32 3.96 1yl3D1 LYS 202 HB2 0.02 0.03 -0.13 -0.04 1.87 1.75 1yl3D1 LYS 202 HB3 -0.02 0.17 0.20 -0.04 1.79 2.10 1yl3D1 LYS 202 HG2 -0.10 0.06 0.04 -0.04 1.46 1.41 1yl3D1 LYS 202 HG3 -0.00 -0.05 0.15 -0.04 1.46 1.52 1yl3D1 LYS 202 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 1yl3D1 LYS 202 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.58 1yl3D1 LYS 202 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1yl3D1 LYS 202 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 1yl3D1 PRO 203 HA 0.28 0.23 0.82 -0.51 4.44 5.27 1yl3D1 PRO 203 HB2 0.09 -0.19 0.17 -0.04 2.28 2.31 1yl3D1 PRO 203 HB3 0.08 0.06 0.10 -0.04 2.02 2.21 1yl3D1 PRO 203 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1yl3D1 PRO 203 HG3 0.04 0.05 0.08 -0.04 2.03 2.16 1yl3D1 PRO 203 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 1yl3D1 PRO 203 HD3 0.05 0.07 0.15 -0.04 3.65 3.89 1yl3D1 PHE 204 H 0.30 0.15 0.11 -0.55 8.34 8.35 1yl3D1 PHE 204 HA -0.07 0.08 0.53 -0.75 4.62 4.41 1yl3D1 PHE 204 HB2 -0.06 0.07 0.20 -0.04 3.15 3.33 1yl3D1 PHE 204 HB3 -0.11 -0.30 0.31 -0.04 3.06 2.92 1yl3D1 PHE 204 HD2 -0.05 -0.41 -0.58 -0.04 7.28 6.19 1yl3D1 PHE 204 HE2 -0.02 0.31 -0.04 -0.04 7.38 7.58 1yl3D1 PHE 204 HZ -0.01 0.03 -0.03 -0.04 7.32 7.26 1yl3D1 VAL 205 H 0.10 0.03 0.03 -0.55 8.24 7.86 1yl3D1 VAL 205 HA 0.04 0.07 0.29 -0.75 4.13 3.78 1yl3D1 VAL 205 HB 0.02 0.03 0.17 -0.04 2.12 2.31 1yl3D1 VAL 205 HG13 0.04 0.01 0.09 -0.04 0.97 1.06 1yl3D1 VAL 205 HG23 0.03 -0.01 0.07 -0.04 0.95 0.99 1yl3D1 LYS 206 H 0.02 0.00 0.10 -0.55 8.42 8.00 1yl3D1 LYS 206 HA 0.02 0.07 0.40 -0.75 4.32 4.06 1yl3D1 LYS 206 HB2 0.02 0.00 0.05 -0.04 1.87 1.90 1yl3D1 LYS 206 HB3 0.02 0.04 0.11 -0.04 1.79 1.91 1yl3D1 LYS 206 HG2 0.02 0.05 0.09 -0.04 1.46 1.57 1yl3D1 LYS 206 HG3 0.02 0.00 0.23 -0.04 1.46 1.67 1yl3D1 LYS 206 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 1yl3D1 LYS 206 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1yl3D1 LYS 206 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1yl3D1 LYS 206 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1yl3D1 ALA 207 H 0.03 -0.03 -0.47 -0.55 8.40 7.38 1yl3D1 ALA 207 HA 0.13 0.19 0.79 -0.75 4.34 4.69 1yl3D1 ALA 207 HB3 0.10 -0.03 -0.08 -0.04 1.41 1.36 1yl3D1 GLY 208 H 1.60 0.15 0.05 -0.55 8.43 9.69 1yl3D1 GLY 208 HA2 -0.14 0.32 0.96 -0.51 4.01 4.64 1yl3D1 GLY 208 HA3 -0.40 -0.02 0.39 -0.51 4.01 3.47 1yl3D1 ASN 209 H -0.11 0.41 0.05 -0.55 8.53 8.34 1yl3D1 ASN 209 HA -0.33 0.05 0.30 -0.75 4.76 4.03 1yl3D1 ASN 209 HB2 -0.24 0.01 0.21 -0.04 2.88 2.82 1yl3D1 ASN 209 HB3 -0.41 0.06 0.00 -0.04 2.79 2.40 1yl3D1 ASN 209 HD21 -0.15 0.02 0.01 -0.04 7.03 6.87 1yl3D1 ASN 209 HD22 -0.14 -0.05 0.04 -0.04 7.74 7.55 1yl3D1 LYS 210 H -0.08 0.07 -0.39 -0.55 8.42 7.46 1yl3D1 LYS 210 HA -0.01 0.07 0.23 -0.75 4.32 3.85 1yl3D1 LYS 210 HB2 0.00 0.12 -0.05 -0.04 1.87 1.90 1yl3D1 LYS 210 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 1yl3D1 LYS 210 HG2 -0.13 -0.03 -0.03 -0.04 1.46 1.23 1yl3D1 LYS 210 HG3 -0.45 -0.10 0.01 -0.04 1.46 0.87 1yl3D1 LYS 210 HD2 0.04 0.05 0.06 -0.04 1.69 1.81 1yl3D1 LYS 210 HD3 0.01 0.06 0.04 -0.04 1.68 1.75 1yl3D1 LYS 210 HE2 0.17 -0.06 0.13 -0.04 2.99 3.20 1yl3D1 LYS 210 HE3 0.10 0.05 0.05 -0.04 2.99 3.16 1yl3D1 HIS 211 H -0.21 0.05 -0.01 -0.55 8.41 7.70 1yl3D1 HIS 211 HA 0.06 0.02 0.38 -0.75 4.63 4.34 1yl3D1 HIS 211 HB2 0.08 0.01 0.08 -0.04 3.26 3.39 1yl3D1 HIS 211 HB3 0.05 -0.04 0.16 -0.04 3.20 3.33 1yl3D1 HIS 211 HD2 0.02 0.03 0.13 -0.04 6.97 7.11 1yl3D1 HIS 211 HE1 -0.49 -0.02 -0.21 -0.04 7.75 6.99 1yl3D1 HIS 212 H 0.08 0.41 -0.23 -0.55 8.41 8.12 1yl3D1 HIS 212 HA 0.15 -0.09 0.16 -0.75 4.63 4.09 1yl3D1 HIS 212 HB2 -0.02 0.28 0.27 -0.04 3.26 3.76 1yl3D1 HIS 212 HB3 0.02 -0.06 -0.02 -0.04 3.20 3.10 1yl3D1 HIS 212 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 1yl3D1 HIS 212 HE1 0.07 -0.03 -0.06 -0.04 7.75 7.69 1yl3D1 LYS 213 H 0.07 0.27 -0.31 -0.55 8.42 7.90 1yl3D1 LYS 213 HA 0.03 -0.10 0.34 -0.75 4.32 3.84 1yl3D1 LYS 213 HB2 0.05 0.97 0.30 -0.04 1.87 3.14 1yl3D1 LYS 213 HB3 0.03 -0.35 0.14 -0.04 1.79 1.57 1yl3D1 LYS 213 HG2 0.02 -0.14 0.07 -0.04 1.46 1.36 1yl3D1 LYS 213 HG3 0.02 -0.10 0.01 -0.04 1.46 1.35 1yl3D1 LYS 213 HD2 -0.03 -0.02 -0.11 -0.04 1.69 1.49 1yl3D1 LYS 213 HD3 -0.04 0.25 -0.74 -0.04 1.68 1.11 1yl3D1 LYS 213 HE2 0.04 -0.11 -0.07 -0.04 2.99 2.80 1yl3D1 LYS 213 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1yl3D1 MET 214 H 0.09 1.03 -0.28 -0.55 8.47 8.76 1yl3D1 MET 214 HA 0.05 -0.07 0.32 -0.75 4.52 4.06 1yl3D1 MET 214 HB2 0.07 0.34 -0.13 -0.04 2.15 2.39 1yl3D1 MET 214 HB3 0.05 -0.13 0.11 -0.04 2.03 2.01 1yl3D1 MET 214 HG2 0.06 -0.09 0.08 -0.04 2.63 2.63 1yl3D1 MET 214 HG3 0.06 0.06 0.02 -0.04 2.56 2.66 1yl3D1 MET 214 HE3 0.07 -0.01 0.02 -0.04 2.10 2.14 1yl3D1 LYS 215 H 0.05 -0.80 -2.97 -0.55 8.42 4.14 1yl3D1 LYS 215 HA 0.02 0.02 0.51 -0.75 4.32 4.11 1yl3D1 LYS 215 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1yl3D1 LYS 215 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.71 1yl3D1 LYS 215 HG2 0.03 0.68 0.18 -0.04 1.46 2.31 1yl3D1 LYS 215 HG3 0.02 -0.10 0.04 -0.04 1.46 1.38 1yl3D1 LYS 215 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1yl3D1 LYS 215 HD3 0.03 0.04 -0.04 -0.04 1.68 1.67 1yl3D1 LYS 215 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 1yl3D1 LYS 215 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 1yl3D1 ALA 216 H 0.02 0.19 0.07 -0.55 8.40 8.12 1yl3D1 ALA 216 HA 0.02 0.15 0.32 -0.75 4.34 4.09 1yl3D1 ALA 216 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1yl3D1 PRO 222 HA 0.05 0.13 0.66 -0.51 4.44 4.77 1yl3D1 PRO 222 HB2 0.06 0.03 0.10 -0.04 2.28 2.42 1yl3D1 PRO 222 HB3 0.09 -0.03 0.18 -0.04 2.02 2.22 1yl3D1 PRO 222 HG2 0.11 0.03 0.05 -0.04 2.03 2.18 1yl3D1 PRO 222 HG3 0.12 0.02 -0.09 -0.04 2.03 2.03 1yl3D1 PRO 222 HD2 0.05 0.08 -0.03 -0.04 3.68 3.74 1yl3D1 PRO 222 HD3 0.06 0.20 -0.57 -0.04 3.65 3.30 1yl3D1 ASN 223 H 0.03 -0.31 -1.61 -0.55 8.53 6.09 1yl3D1 ASN 223 HA 0.02 0.01 0.21 -0.75 4.76 4.25 1yl3D1 ASN 223 HB2 0.02 -0.00 0.04 -0.04 2.88 2.90 1yl3D1 ASN 223 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 1yl3D1 ASN 223 HD21 -0.00 -0.02 0.03 -0.04 7.03 6.99 1yl3D1 ASN 223 HD22 0.01 0.05 0.06 -0.04 7.74 7.82 1yl3D1 VAL 224 H 0.03 1.10 -1.64 -0.55 8.24 7.19 1yl3D1 VAL 224 HA 0.03 -0.12 0.23 -0.75 4.13 3.51 1yl3D1 VAL 224 HB 0.03 0.04 0.11 -0.04 2.12 2.26 1yl3D1 VAL 224 HG13 0.03 -0.03 -0.13 -0.04 0.97 0.79 1yl3D1 VAL 224 HG23 0.04 -0.01 0.12 -0.04 0.95 1.05 1yl3D1 ARG 225 H 0.02 -0.01 0.07 -0.55 8.46 7.99 1yl3D1 ARG 225 HA 0.03 0.25 0.57 -0.75 4.34 4.43 1yl3D1 ARG 225 HB2 0.02 -0.02 0.18 -0.04 1.90 2.04 1yl3D1 ARG 225 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1yl3D1 ARG 225 HG2 0.02 0.07 -0.04 -0.04 1.67 1.68 1yl3D1 ARG 225 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 1yl3D1 ARG 225 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1yl3D1 ARG 225 HD3 0.01 -0.02 0.03 -0.04 3.22 3.20 1yl3D1 GLY 226 H 0.02 0.24 0.04 -0.55 8.43 8.18 1yl3D1 GLY 226 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 1yl3D1 GLY 226 HA3 0.03 0.18 0.81 -0.51 4.01 4.51 1yl3D1 VAL 227 H 0.03 0.23 0.08 -0.55 8.24 8.03 1yl3D1 VAL 227 HA 0.02 0.08 0.37 -0.75 4.13 3.85 1yl3D1 VAL 227 HB 0.02 -0.07 -0.26 -0.04 2.12 1.77 1yl3D1 VAL 227 HG13 0.01 0.12 -0.11 -0.04 0.97 0.94 1yl3D1 VAL 227 HG23 0.01 0.02 0.11 -0.04 0.95 1.05 1yl3D1 ALA 228 H 0.01 -0.02 -0.68 -0.55 8.40 7.16 1yl3D1 ALA 228 HA -0.00 0.23 0.79 -0.75 4.34 4.60 1yl3D1 ALA 228 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 1yl3D1 MET 229 H 0.00 -0.16 -0.10 -0.55 8.47 7.67 1yl3D1 MET 229 HA -0.00 0.02 0.24 -0.75 4.52 4.03 1yl3D1 MET 229 HB2 -0.01 -0.00 -0.20 -0.04 2.15 1.89 1yl3D1 MET 229 HB3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1yl3D1 MET 229 HG2 0.01 0.02 0.08 -0.04 2.63 2.69 1yl3D1 MET 229 HG3 0.01 -0.11 0.01 -0.04 2.56 2.43 1yl3D1 MET 229 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1yl3D1 ASN 230 H -0.01 0.11 0.08 -0.55 8.53 8.16 1yl3D1 ASN 230 HA -0.01 0.17 0.65 -0.75 4.76 4.81 1yl3D1 ASN 230 HB2 -0.01 -0.05 0.27 -0.04 2.88 3.05 1yl3D1 ASN 230 HB3 -0.01 0.02 0.12 -0.04 2.79 2.88 1yl3D1 ASN 230 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 1yl3D1 ASN 230 HD22 -0.01 -0.04 0.09 -0.04 7.74 7.75 1yl3D1 ALA 231 H -0.01 0.41 -0.06 -0.55 8.40 8.19 1yl3D1 ALA 231 HA -0.02 0.15 0.50 -0.75 4.34 4.22 1yl3D1 ALA 231 HB3 -0.04 -0.13 -0.14 -0.04 1.41 1.06 1yl3D1 VAL 232 H -0.04 -0.27 0.18 -0.55 8.24 7.56 1yl3D1 VAL 232 HA -0.01 0.18 0.76 -0.75 4.13 4.31 1yl3D1 VAL 232 HB -0.01 0.04 0.04 -0.04 2.12 2.15 1yl3D1 VAL 232 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.78 1yl3D1 VAL 232 HG23 -0.04 0.05 0.10 -0.04 0.95 1.02 1yl3D1 ASP 233 H -0.06 -0.34 0.17 -0.55 8.40 7.62 1yl3D1 ASP 233 HA -0.11 0.00 0.38 -0.75 4.63 4.15 1yl3D1 ASP 233 HB2 -0.07 -0.03 -0.01 -0.04 2.71 2.56 1yl3D1 ASP 233 HB3 -0.17 0.03 0.11 -0.04 2.70 2.63 1yl3D1 HIS 234 H 0.05 0.14 0.07 -0.55 8.41 8.12 1yl3D1 HIS 234 HA 0.03 0.26 1.03 -0.75 4.63 5.19 1yl3D1 HIS 234 HB2 0.02 -0.05 0.03 -0.04 3.26 3.22 1yl3D1 HIS 234 HB3 0.03 0.07 -0.01 -0.04 3.20 3.24 1yl3D1 HIS 234 HD2 0.01 0.08 -0.02 -0.04 6.97 7.00 1yl3D1 HIS 234 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 1yl3D1 PRO 235 HA 0.12 -0.07 0.31 -0.51 4.44 4.28 1yl3D1 PRO 235 HB2 0.03 0.04 0.11 -0.04 2.28 2.42 1yl3D1 PRO 235 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1yl3D1 PRO 235 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1yl3D1 PRO 235 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 1yl3D1 PRO 235 HD2 0.04 0.09 0.12 -0.04 3.68 3.89 1yl3D1 PRO 235 HD3 0.16 0.16 0.22 -0.04 3.65 4.16 1yl3D1 PHE 236 H 0.21 0.03 0.08 -0.55 8.34 8.11 1yl3D1 PHE 236 HA 0.01 -0.04 0.35 -0.75 4.62 4.19 1yl3D1 PHE 236 HB2 0.01 0.28 0.21 -0.04 3.15 3.60 1yl3D1 PHE 236 HB3 0.01 0.00 0.44 -0.04 3.06 3.47 1yl3D1 PHE 236 HD2 0.01 -0.02 0.05 -0.04 7.28 7.28 1yl3D1 PHE 236 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1yl3D1 PHE 236 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1yl3D1 GLY 237 H 0.06 -0.06 0.03 -0.55 8.43 7.92 1yl3D1 GLY 237 HA2 -0.01 0.05 0.16 -0.51 4.01 3.71 1yl3D1 GLY 237 HA3 0.05 0.11 0.28 -0.51 4.01 3.94