============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 1 0.900 109.176 36.382 75.887 -99.200 -91.000 PHE 9 1.000 117.689 34.397 63.732 -99.200 -91.000 PHE 11 1.000 119.280 34.491 57.410 -99.200 -91.000 HIS 19 0.900 111.700 30.690 54.995 -99.200 -91.000 PHE 33 1.000 108.086 51.525 59.842 -99.200 -91.000 PHE 37 1.000 118.109 45.618 59.470 -99.200 -91.000 TYR 40 0.840 130.923 41.081 58.187 -99.200 -91.000 TYR 47 0.840 122.171 42.266 50.487 -99.200 -91.000 PHE 50 1.000 111.536 43.799 58.852 -99.200 -91.000 TYR 52 0.840 104.828 44.407 58.078 -99.200 -91.000 TYR 64 0.840 115.644 44.631 46.791 -99.200 -91.000 TYR 71 0.840 121.938 50.793 52.936 -99.200 -91.000 TYR 74 0.840 110.313 48.572 47.188 -99.200 -91.000 HIS 78 0.900 103.060 54.623 46.523 -99.200 -91.000 PHE 88 1.000 131.184 44.287 48.602 -99.200 -91.000 HIS 93 0.900 122.653 50.257 64.427 -99.200 -91.000 TRP 98 1.040 106.528 56.117 56.159 -99.200 -91.000 TRP6 98 1.020 104.313 55.433 56.607 -99.200 -91.000 PHE 107 1.000 116.607 54.043 54.391 -99.200 -91.000 TRP 108 1.040 118.832 58.330 61.843 -99.200 -91.000 TRP6 108 1.020 120.258 59.863 62.941 -99.200 -91.000 TYR 123 0.840 99.550 52.347 52.879 -99.200 -91.000 PHE 124 1.000 96.303 55.050 59.289 -99.200 -91.000 TYR 140 0.840 99.939 36.739 55.129 -99.200 -91.000 PHE 144 1.000 110.443 32.760 50.846 -99.200 -91.000 PHE 150 1.000 121.654 38.987 54.897 -99.200 -91.000 TYR 158 0.840 116.847 45.305 70.107 -99.200 -91.000 TRP 160 1.040 111.963 50.689 69.982 -99.200 -91.000 TRP6 160 1.020 113.913 50.331 68.689 -99.200 -91.000 TYR 173 0.840 126.646 53.041 65.450 -99.200 -91.000 TRP 185 1.040 119.078 39.821 68.617 -99.200 -91.000 TRP6 185 1.020 118.290 38.928 66.570 -99.200 -91.000 TYR 190 0.840 114.381 32.050 66.890 -99.200 -91.000 TYR 195 0.840 123.421 25.303 56.399 -99.200 -91.000 TRP 203 1.040 129.522 40.128 62.517 -99.200 -91.000 TRP6 203 1.020 127.906 41.830 62.343 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lgnD1 HIS 1 HA -0.05 0.03 0.07 -0.75 4.63 3.93 1lgnD1 HIS 1 HB2 -0.02 -0.15 -0.45 -0.04 3.26 2.60 1lgnD1 HIS 1 HB3 -0.02 0.01 -0.15 -0.04 3.20 3.00 1lgnD1 HIS 1 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.87 1lgnD1 HIS 1 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 1lgnD1 THR 2 H 0.05 0.74 0.23 -0.55 8.28 8.75 1lgnD1 THR 2 HA 0.02 0.16 0.79 -0.75 4.39 4.61 1lgnD1 THR 2 HB 0.15 -0.07 0.05 -0.04 4.32 4.42 1lgnD1 THR 2 HG23 0.01 0.00 -0.08 -0.04 1.22 1.11 1lgnD1 ASP 3 H -0.03 0.19 0.12 -0.55 8.40 8.13 1lgnD1 ASP 3 HA -0.13 0.05 0.66 -0.75 4.63 4.46 1lgnD1 ASP 3 HB2 -0.02 0.18 0.13 -0.04 2.71 2.96 1lgnD1 ASP 3 HB3 -0.03 -0.02 0.26 -0.04 2.70 2.86 1lgnD1 LEU 4 H -0.50 0.62 0.26 -0.55 8.37 8.20 1lgnD1 LEU 4 HA -0.34 0.16 0.54 -0.75 4.35 3.95 1lgnD1 LEU 4 HB2 -1.64 0.13 0.19 -0.04 1.64 0.28 1lgnD1 LEU 4 HB3 -1.47 -0.06 0.15 -0.04 1.64 0.22 1lgnD1 LEU 4 HG -0.85 -0.02 -0.07 -0.04 1.64 0.66 1lgnD1 LEU 4 HD13 -0.29 0.02 -0.22 -0.04 0.93 0.40 1lgnD1 LEU 4 HD23 -1.43 -0.01 -0.04 -0.04 0.89 -0.63 1lgnD1 SER 5 H -0.10 0.06 -0.58 -0.55 8.46 7.30 1lgnD1 SER 5 HA 0.25 -0.05 0.36 -0.75 4.49 4.30 1lgnD1 SER 5 HB2 0.02 0.05 0.05 -0.04 3.95 4.03 1lgnD1 SER 5 HB3 0.06 0.05 -0.04 -0.04 3.93 3.96 1lgnD1 GLY 6 H 0.14 0.09 0.24 -0.55 8.43 8.36 1lgnD1 GLY 6 HA2 0.00 0.02 0.41 -0.51 4.01 3.93 1lgnD1 GLY 6 HA3 0.01 0.10 0.51 -0.51 4.01 4.11 1lgnD1 LYS 7 H 0.17 0.44 -0.03 -0.55 8.42 8.44 1lgnD1 LYS 7 HA 0.00 0.05 1.04 -0.75 4.32 4.66 1lgnD1 LYS 7 HB2 -0.09 0.06 -0.08 -0.04 1.87 1.71 1lgnD1 LYS 7 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.68 1lgnD1 LYS 7 HG2 -0.03 -0.02 -0.29 -0.04 1.46 1.08 1lgnD1 LYS 7 HG3 -0.03 0.12 -0.51 -0.04 1.46 1.01 1lgnD1 LYS 7 HD2 -0.10 -0.00 -0.12 -0.04 1.69 1.42 1lgnD1 LYS 7 HD3 -0.07 -0.05 -0.18 -0.04 1.68 1.35 1lgnD1 LYS 7 HE2 -0.04 -0.04 -0.07 -0.04 2.99 2.80 1lgnD1 LYS 7 HE3 -0.03 -0.03 -0.11 -0.04 2.99 2.78 1lgnD1 VAL 8 H 0.02 0.71 0.36 -0.55 8.24 8.78 1lgnD1 VAL 8 HA 0.29 0.12 0.94 -0.75 4.13 4.72 1lgnD1 VAL 8 HB 0.28 0.07 -0.11 -0.04 2.12 2.31 1lgnD1 VAL 8 HG13 -0.04 -0.06 -0.40 -0.04 0.97 0.44 1lgnD1 VAL 8 HG23 0.19 0.01 -0.32 -0.04 0.95 0.79 1lgnD1 PHE 9 H 0.31 0.60 0.39 -0.55 8.34 9.10 1lgnD1 PHE 9 HA -0.06 0.18 0.78 -0.75 4.62 4.75 1lgnD1 PHE 9 HB2 0.21 -0.03 0.19 -0.04 3.15 3.48 1lgnD1 PHE 9 HB3 -0.46 0.02 -0.07 -0.04 3.06 2.51 1lgnD1 PHE 9 HD2 0.08 0.05 -0.06 -0.04 7.28 7.31 1lgnD1 PHE 9 HE2 -0.33 -0.01 -0.09 -0.04 7.38 6.92 1lgnD1 PHE 9 HZ -1.29 -0.03 -0.10 -0.04 7.32 5.87 1lgnD1 VAL 10 H 0.01 0.87 0.32 -0.55 8.24 8.90 1lgnD1 VAL 10 HA 0.23 0.23 1.13 -0.75 4.13 4.96 1lgnD1 VAL 10 HB 0.14 -0.01 -0.04 -0.04 2.12 2.16 1lgnD1 VAL 10 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 1lgnD1 VAL 10 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 1lgnD1 PHE 11 H 0.48 0.58 0.23 -0.55 8.34 9.08 1lgnD1 PHE 11 HA -0.08 0.16 0.85 -0.75 4.62 4.80 1lgnD1 PHE 11 HB2 0.01 -0.15 0.31 -0.04 3.15 3.28 1lgnD1 PHE 11 HB3 -0.00 0.09 0.19 -0.04 3.06 3.29 1lgnD1 PHE 11 HD2 0.19 0.10 -0.08 -0.04 7.28 7.44 1lgnD1 PHE 11 HE2 0.07 0.01 -0.15 -0.04 7.38 7.27 1lgnD1 PHE 11 HZ -0.12 -0.07 -0.19 -0.04 7.32 6.90 1lgnD1 PRO 12 HA -0.10 0.09 0.45 -0.51 4.44 4.38 1lgnD1 PRO 12 HB2 -0.37 0.00 -0.04 -0.04 2.28 1.83 1lgnD1 PRO 12 HB3 -0.16 0.00 0.07 -0.04 2.02 1.89 1lgnD1 PRO 12 HG2 -1.04 -0.02 -0.01 -0.04 2.03 0.91 1lgnD1 PRO 12 HG3 -0.28 0.03 -0.05 -0.04 2.03 1.69 1lgnD1 PRO 12 HD2 -0.58 0.17 0.17 -0.04 3.68 3.40 1lgnD1 PRO 12 HD3 -0.33 0.36 0.43 -0.04 3.65 4.07 1lgnD1 ARG 13 H -0.05 0.23 -0.20 -0.55 8.46 7.89 1lgnD1 ARG 13 HA -0.03 0.10 0.52 -0.75 4.34 4.17 1lgnD1 ARG 13 HB2 0.05 0.04 0.05 -0.04 1.90 2.00 1lgnD1 ARG 13 HB3 0.05 0.12 -0.04 -0.04 1.80 1.90 1lgnD1 ARG 13 HG2 0.23 -0.00 -0.18 -0.04 1.67 1.67 1lgnD1 ARG 13 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.59 1lgnD1 ARG 13 HD2 0.10 0.16 -0.27 -0.04 3.22 3.18 1lgnD1 ARG 13 HD3 0.15 -0.00 -0.06 -0.04 3.22 3.27 1lgnD1 GLU 14 H -0.01 0.12 0.14 -0.55 8.60 8.31 1lgnD1 GLU 14 HA -0.02 0.14 0.51 -0.75 4.29 4.17 1lgnD1 GLU 14 HB2 -0.03 0.00 0.11 -0.04 2.09 2.14 1lgnD1 GLU 14 HB3 0.00 -0.04 0.14 -0.04 1.99 2.05 1lgnD1 GLU 14 HG2 0.01 -0.05 -0.11 -0.04 2.34 2.15 1lgnD1 GLU 14 HG3 -0.01 0.12 0.08 -0.04 2.34 2.49 1lgnD1 SER 15 H 0.03 0.38 0.32 -0.55 8.46 8.64 1lgnD1 SER 15 HA 0.05 0.11 0.50 -0.75 4.49 4.40 1lgnD1 SER 15 HB2 0.09 -0.12 0.20 -0.04 3.95 4.07 1lgnD1 SER 15 HB3 0.08 0.19 -0.18 -0.04 3.93 3.98 1lgnD1 VAL 16 H 0.09 0.19 0.12 -0.55 8.24 8.08 1lgnD1 VAL 16 HA 0.11 0.20 0.61 -0.75 4.13 4.30 1lgnD1 VAL 16 HB 0.07 -0.05 -0.10 -0.04 2.12 2.00 1lgnD1 VAL 16 HG13 0.07 0.01 -0.01 -0.04 0.97 1.00 1lgnD1 VAL 16 HG23 0.13 -0.02 -0.09 -0.04 0.95 0.93 1lgnD1 THR 17 H 0.13 0.00 -0.18 -0.55 8.28 7.69 1lgnD1 THR 17 HA 0.26 0.24 0.93 -0.75 4.39 5.06 1lgnD1 THR 17 HB 0.12 -0.09 0.08 -0.04 4.32 4.39 1lgnD1 THR 17 HG23 0.12 0.01 -0.26 -0.04 1.22 1.05 1lgnD1 ASP 18 H 0.15 -0.05 0.10 -0.55 8.40 8.06 1lgnD1 ASP 18 HA 0.12 0.26 0.76 -0.75 4.63 5.02 1lgnD1 ASP 18 HB2 0.19 0.06 0.07 -0.04 2.71 2.98 1lgnD1 ASP 18 HB3 0.12 0.15 -0.04 -0.04 2.70 2.89 1lgnD1 HIS 19 H -0.03 0.74 0.40 -0.55 8.41 8.97 1lgnD1 HIS 19 HA 0.22 0.10 0.41 -0.75 4.63 4.61 1lgnD1 HIS 19 HB2 -0.11 -0.02 0.11 -0.04 3.26 3.20 1lgnD1 HIS 19 HB3 -0.17 0.16 -0.13 -0.04 3.20 3.02 1lgnD1 HIS 19 HD2 0.05 -0.00 -0.33 -0.04 6.97 6.65 1lgnD1 HIS 19 HE1 0.20 -0.06 -0.07 -0.04 7.75 7.78 1lgnD1 VAL 20 H 0.14 0.48 0.37 -0.55 8.24 8.68 1lgnD1 VAL 20 HA -0.15 0.26 1.00 -0.75 4.13 4.48 1lgnD1 VAL 20 HB -0.20 -0.05 0.08 -0.04 2.12 1.91 1lgnD1 VAL 20 HG13 -0.37 -0.02 -0.24 -0.04 0.97 0.30 1lgnD1 VAL 20 HG23 -0.72 -0.01 -0.18 -0.04 0.95 -0.00 1lgnD1 ASN 21 H -0.01 0.52 0.28 -0.55 8.53 8.77 1lgnD1 ASN 21 HA 0.02 0.25 1.08 -0.75 4.76 5.36 1lgnD1 ASN 21 HB2 0.01 -0.03 0.21 -0.04 2.88 3.03 1lgnD1 ASN 21 HB3 -0.00 0.06 0.02 -0.04 2.79 2.83 1lgnD1 ASN 21 HD21 0.23 0.00 -0.08 -0.04 7.03 7.14 1lgnD1 ASN 21 HD22 0.02 0.03 -0.03 -0.04 7.74 7.73 1lgnD1 LEU 22 H -0.02 0.66 0.32 -0.55 8.37 8.79 1lgnD1 LEU 22 HA 0.10 0.10 0.82 -0.75 4.35 4.61 1lgnD1 LEU 22 HB2 -0.00 0.09 0.10 -0.04 1.64 1.79 1lgnD1 LEU 22 HB3 0.07 0.00 -0.05 -0.04 1.64 1.62 1lgnD1 LEU 22 HG 0.17 -0.01 -0.06 -0.04 1.64 1.70 1lgnD1 LEU 22 HD13 0.17 0.00 -0.19 -0.04 0.93 0.87 1lgnD1 LEU 22 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.89 1lgnD1 ILE 23 H 0.06 0.69 0.37 -0.55 8.25 8.82 1lgnD1 ILE 23 HA -0.00 0.14 1.10 -0.75 4.18 4.67 1lgnD1 ILE 23 HB 0.01 0.03 0.17 -0.04 1.89 2.05 1lgnD1 ILE 23 HG12 -0.02 -0.01 -0.16 -0.04 1.49 1.26 1lgnD1 ILE 23 HG13 0.00 0.00 -0.33 -0.04 1.21 0.84 1lgnD1 ILE 23 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1lgnD1 ILE 23 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1lgnD1 THR 24 H 0.01 0.26 0.22 -0.55 8.28 8.22 1lgnD1 THR 24 HA 0.04 0.27 0.97 -0.75 4.39 4.93 1lgnD1 THR 24 HB 0.07 -0.01 -0.14 -0.04 4.32 4.21 1lgnD1 THR 24 HG23 0.07 -0.07 -0.05 -0.04 1.22 1.12 1lgnD1 PRO 25 HA 0.03 0.11 0.52 -0.51 4.44 4.59 1lgnD1 PRO 25 HB2 0.04 -0.02 0.23 -0.04 2.28 2.49 1lgnD1 PRO 25 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 1lgnD1 PRO 25 HG2 0.05 0.03 0.11 -0.04 2.03 2.18 1lgnD1 PRO 25 HG3 0.04 0.05 0.11 -0.04 2.03 2.19 1lgnD1 PRO 25 HD2 0.05 0.20 0.23 -0.04 3.68 4.12 1lgnD1 PRO 25 HD3 0.04 0.15 0.13 -0.04 3.65 3.93 1lgnD1 LEU 26 H 0.05 0.52 -0.23 -0.55 8.37 8.17 1lgnD1 LEU 26 HA 0.08 0.10 0.73 -0.75 4.35 4.51 1lgnD1 LEU 26 HB2 0.11 0.03 0.01 -0.04 1.64 1.74 1lgnD1 LEU 26 HB3 0.08 -0.01 0.22 -0.04 1.64 1.88 1lgnD1 LEU 26 HG 0.14 -0.03 -0.13 -0.04 1.64 1.58 1lgnD1 LEU 26 HD13 0.13 -0.01 0.02 -0.04 0.93 1.03 1lgnD1 LEU 26 HD23 0.26 -0.00 -0.07 -0.04 0.89 1.04 1lgnD1 GLU 27 H 0.06 0.27 0.12 -0.55 8.60 8.50 1lgnD1 GLU 27 HA 0.04 0.14 0.82 -0.75 4.29 4.54 1lgnD1 GLU 27 HB2 0.03 0.02 0.06 -0.04 2.09 2.17 1lgnD1 GLU 27 HB3 0.02 -0.00 0.07 -0.04 1.99 2.04 1lgnD1 GLU 27 HG2 0.03 0.01 -0.08 -0.04 2.34 2.26 1lgnD1 GLU 27 HG3 0.04 -0.05 -0.36 -0.04 2.34 1.93 1lgnD1 LYS 28 H 0.06 0.09 0.08 -0.55 8.42 8.11 1lgnD1 LYS 28 HA 0.02 0.20 0.85 -0.75 4.32 4.64 1lgnD1 LYS 28 HB2 0.04 -0.04 0.01 -0.04 1.87 1.84 1lgnD1 LYS 28 HB3 0.06 -0.02 0.08 -0.04 1.79 1.87 1lgnD1 LYS 28 HG2 0.02 0.15 -0.03 -0.04 1.46 1.56 1lgnD1 LYS 28 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1lgnD1 LYS 28 HD2 0.07 0.03 -0.03 -0.04 1.69 1.71 1lgnD1 LYS 28 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1lgnD1 LYS 28 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 1lgnD1 LYS 28 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1lgnD1 PRO 29 HA 0.13 0.10 0.30 -0.51 4.44 4.47 1lgnD1 PRO 29 HB2 -0.01 -0.02 -0.05 -0.04 2.28 2.16 1lgnD1 PRO 29 HB3 0.10 0.10 -0.15 -0.04 2.02 2.03 1lgnD1 PRO 29 HG2 -0.09 0.04 0.04 -0.04 2.03 1.99 1lgnD1 PRO 29 HG3 0.01 -0.10 0.07 -0.04 2.03 1.98 1lgnD1 PRO 29 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 1lgnD1 PRO 29 HD3 -0.00 0.20 0.25 -0.04 3.65 4.06 1lgnD1 LEU 30 H 0.21 0.55 0.15 -0.55 8.37 8.74 1lgnD1 LEU 30 HA 0.24 0.06 0.65 -0.75 4.35 4.56 1lgnD1 LEU 30 HB2 0.16 0.08 0.08 -0.04 1.64 1.92 1lgnD1 LEU 30 HB3 0.27 -0.08 -0.10 -0.04 1.64 1.69 1lgnD1 LEU 30 HG 0.27 0.07 -0.05 -0.04 1.64 1.88 1lgnD1 LEU 30 HD13 0.20 -0.02 0.07 -0.04 0.93 1.14 1lgnD1 LEU 30 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 1lgnD1 GLN 31 H 0.29 0.08 0.30 -0.55 8.47 8.59 1lgnD1 GLN 31 HA 0.25 0.23 0.95 -0.75 4.36 5.04 1lgnD1 GLN 31 HB2 0.43 0.09 -0.06 -0.04 2.15 2.57 1lgnD1 GLN 31 HB3 0.19 0.00 0.14 -0.04 2.02 2.31 1lgnD1 GLN 31 HG2 -0.06 -0.17 0.03 -0.04 2.40 2.16 1lgnD1 GLN 31 HG3 -0.21 0.10 0.05 -0.04 2.39 2.29 1lgnD1 GLN 31 HE21 0.28 -0.00 -0.02 -0.04 6.97 7.18 1lgnD1 GLN 31 HE22 0.31 0.04 -0.04 -0.04 7.69 7.97 1lgnD1 ASN 32 H 0.24 0.17 0.33 -0.55 8.53 8.73 1lgnD1 ASN 32 HA 0.03 0.24 0.94 -0.75 4.76 5.22 1lgnD1 ASN 32 HB2 0.09 0.18 0.14 -0.04 2.88 3.25 1lgnD1 ASN 32 HB3 0.00 -0.05 0.04 -0.04 2.79 2.74 1lgnD1 ASN 32 HD21 -0.03 -0.01 0.00 -0.04 7.03 6.95 1lgnD1 ASN 32 HD22 0.01 0.03 0.04 -0.04 7.74 7.79 1lgnD1 PHE 33 H -0.06 0.49 0.20 -0.55 8.34 8.43 1lgnD1 PHE 33 HA 0.16 0.09 0.21 -0.75 4.62 4.33 1lgnD1 PHE 33 HB2 0.16 0.06 0.17 -0.04 3.15 3.50 1lgnD1 PHE 33 HB3 0.17 0.13 -0.08 -0.04 3.06 3.24 1lgnD1 PHE 33 HD2 0.20 -0.00 -0.42 -0.04 7.28 7.02 1lgnD1 PHE 33 HE2 -0.00 0.02 -0.23 -0.04 7.38 7.12 1lgnD1 PHE 33 HZ -0.09 0.02 -0.20 -0.04 7.32 7.01 1lgnD1 THR 34 H 0.47 0.52 0.36 -0.55 8.28 9.09 1lgnD1 THR 34 HA 0.08 0.21 0.97 -0.75 4.39 4.89 1lgnD1 THR 34 HB 0.25 -0.11 0.16 -0.04 4.32 4.58 1lgnD1 THR 34 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 1lgnD1 LEU 35 H 0.20 0.78 0.41 -0.55 8.37 9.21 1lgnD1 LEU 35 HA 0.26 0.25 1.14 -0.75 4.35 5.24 1lgnD1 LEU 35 HB2 0.10 -0.02 -0.05 -0.04 1.64 1.62 1lgnD1 LEU 35 HB3 0.14 -0.03 0.16 -0.04 1.64 1.87 1lgnD1 LEU 35 HG 0.19 -0.01 -0.22 -0.04 1.64 1.56 1lgnD1 LEU 35 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 1lgnD1 LEU 35 HD23 -0.88 -0.01 -0.12 -0.04 0.89 -0.17 1lgnD1 CYS 36 H 0.28 0.60 0.45 -0.55 8.50 9.28 1lgnD1 CYS 36 HA -0.10 0.42 1.19 -0.75 4.58 5.33 1lgnD1 CYS 36 HB2 0.47 -0.05 0.13 -0.04 2.97 3.48 1lgnD1 CYS 36 HB3 0.13 0.06 0.08 -0.04 2.97 3.20 1lgnD1 PHE 37 H -0.48 0.60 0.41 -0.55 8.34 8.31 1lgnD1 PHE 37 HA -0.02 0.34 0.38 -0.75 4.62 4.57 1lgnD1 PHE 37 HB2 -0.07 0.06 0.10 -0.04 3.15 3.20 1lgnD1 PHE 37 HB3 -0.04 0.04 0.04 -0.04 3.06 3.06 1lgnD1 PHE 37 HD2 0.00 0.04 -0.45 -0.04 7.28 6.83 1lgnD1 PHE 37 HE2 0.02 -0.03 -0.19 -0.04 7.38 7.14 1lgnD1 PHE 37 HZ 0.11 -0.05 -0.16 -0.04 7.32 7.18 1lgnD1 ARG 38 H 0.18 0.64 0.32 -0.55 8.46 9.05 1lgnD1 ARG 38 HA 0.27 0.32 1.23 -0.75 4.34 5.40 1lgnD1 ARG 38 HB2 0.23 -0.13 0.02 -0.04 1.90 1.98 1lgnD1 ARG 38 HB3 0.64 0.03 0.03 -0.04 1.80 2.46 1lgnD1 ARG 38 HG2 0.39 0.04 0.00 -0.04 1.67 2.07 1lgnD1 ARG 38 HG3 0.25 -0.02 -0.12 -0.04 1.67 1.75 1lgnD1 ARG 38 HD2 -0.13 -0.10 -0.12 -0.04 3.22 2.83 1lgnD1 ARG 38 HD3 0.08 0.02 -0.10 -0.04 3.22 3.17 1lgnD1 ALA 39 H 0.36 0.54 0.41 -0.55 8.40 9.16 1lgnD1 ALA 39 HA 0.45 0.35 1.01 -0.75 4.34 5.40 1lgnD1 ALA 39 HB3 0.41 -0.01 -0.03 -0.04 1.41 1.74 1lgnD1 TYR 40 H 0.30 0.56 0.27 -0.55 8.29 8.86 1lgnD1 TYR 40 HA -0.31 0.16 0.76 -0.75 4.56 4.42 1lgnD1 TYR 40 HB2 -2.22 0.02 -0.14 -0.04 3.06 0.68 1lgnD1 TYR 40 HB3 -0.76 -0.07 0.15 -0.04 2.98 2.26 1lgnD1 TYR 40 HD2 -0.98 -0.00 -0.09 -0.04 7.15 6.04 1lgnD1 TYR 40 HE2 -0.21 -0.00 -0.17 -0.04 6.85 6.43 1lgnD1 SER 41 H 0.07 0.35 0.14 -0.55 8.46 8.48 1lgnD1 SER 41 HA -0.37 0.08 0.71 -0.75 4.49 4.16 1lgnD1 SER 41 HB2 -0.53 0.04 -0.00 -0.04 3.95 3.41 1lgnD1 SER 41 HB3 -0.13 -0.00 -0.03 -0.04 3.93 3.73 1lgnD1 ASP 42 H -0.25 0.20 0.10 -0.55 8.40 7.91 1lgnD1 ASP 42 HA -0.07 0.24 0.94 -0.75 4.63 4.99 1lgnD1 ASP 42 HB2 -0.25 0.03 0.17 -0.04 2.71 2.62 1lgnD1 ASP 42 HB3 -0.30 -0.00 -0.02 -0.04 2.70 2.34 1lgnD1 LEU 43 H -0.05 0.09 -0.25 -0.55 8.37 7.61 1lgnD1 LEU 43 HA 0.00 -0.00 0.52 -0.75 4.35 4.12 1lgnD1 LEU 43 HB2 -0.34 -0.02 0.10 -0.04 1.64 1.34 1lgnD1 LEU 43 HB3 -0.02 0.16 -0.08 -0.04 1.64 1.65 1lgnD1 LEU 43 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 1lgnD1 LEU 43 HD13 -0.13 -0.01 0.02 -0.04 0.93 0.78 1lgnD1 LEU 43 HD23 -0.46 0.05 0.02 -0.04 0.89 0.47 1lgnD1 SER 44 H 0.05 0.05 0.19 -0.55 8.46 8.21 1lgnD1 SER 44 HA -0.24 0.17 0.77 -0.75 4.49 4.44 1lgnD1 SER 44 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 1lgnD1 SER 44 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.79 1lgnD1 ARG 45 H 0.02 -0.09 0.03 -0.55 8.46 7.87 1lgnD1 ARG 45 HA -0.03 0.08 0.49 -0.75 4.34 4.13 1lgnD1 ARG 45 HB2 0.02 -0.01 0.20 -0.04 1.90 2.07 1lgnD1 ARG 45 HB3 0.01 -0.09 0.13 -0.04 1.80 1.80 1lgnD1 ARG 45 HG2 0.03 -0.20 0.02 -0.04 1.67 1.48 1lgnD1 ARG 45 HG3 0.10 0.25 -0.31 -0.04 1.67 1.66 1lgnD1 ARG 45 HD2 0.04 0.28 0.07 -0.04 3.22 3.57 1lgnD1 ARG 45 HD3 0.02 -0.12 0.05 -0.04 3.22 3.13 1lgnD1 ALA 46 H -0.03 0.02 0.16 -0.55 8.40 8.01 1lgnD1 ALA 46 HA -0.34 0.31 0.55 -0.75 4.34 4.11 1lgnD1 ALA 46 HB3 -0.18 0.01 0.10 -0.04 1.41 1.29 1lgnD1 TYR 47 H -0.79 0.39 0.22 -0.55 8.29 7.57 1lgnD1 TYR 47 HA -0.08 0.08 0.31 -0.75 4.56 4.12 1lgnD1 TYR 47 HB2 0.05 0.02 -0.32 -0.04 3.06 2.77 1lgnD1 TYR 47 HB3 -0.04 0.18 -0.31 -0.04 2.98 2.77 1lgnD1 TYR 47 HD2 0.07 0.14 -0.53 -0.04 7.15 6.79 1lgnD1 TYR 47 HE2 0.15 0.05 -0.18 -0.04 6.85 6.83 1lgnD1 SER 48 H 0.18 0.61 0.07 -0.55 8.46 8.78 1lgnD1 SER 48 HA 0.21 -0.00 0.73 -0.75 4.49 4.68 1lgnD1 SER 48 HB2 0.27 -0.04 -0.04 -0.04 3.95 4.10 1lgnD1 SER 48 HB3 0.09 0.07 -0.12 -0.04 3.93 3.92 1lgnD1 LEU 49 H 0.17 0.54 0.39 -0.55 8.37 8.92 1lgnD1 LEU 49 HA -0.07 0.13 0.72 -0.75 4.35 4.37 1lgnD1 LEU 49 HB2 0.27 0.11 0.06 -0.04 1.64 2.04 1lgnD1 LEU 49 HB3 0.24 -0.03 -0.08 -0.04 1.64 1.73 1lgnD1 LEU 49 HG 0.62 -0.02 -0.11 -0.04 1.64 2.09 1lgnD1 LEU 49 HD13 0.30 0.00 -0.12 -0.04 0.93 1.07 1lgnD1 LEU 49 HD23 0.30 -0.00 -0.15 -0.04 0.89 0.99 1lgnD1 PHE 50 H 0.20 0.30 0.16 -0.55 8.34 8.44 1lgnD1 PHE 50 HA -0.12 0.17 0.75 -0.75 4.62 4.67 1lgnD1 PHE 50 HB2 -0.25 0.08 -0.26 -0.04 3.15 2.68 1lgnD1 PHE 50 HB3 0.06 -0.12 0.08 -0.04 3.06 3.04 1lgnD1 PHE 50 HD2 -0.06 -0.03 -0.19 -0.04 7.28 6.95 1lgnD1 PHE 50 HE2 0.05 -0.02 -0.18 -0.04 7.38 7.19 1lgnD1 PHE 50 HZ 0.12 -0.01 -0.15 -0.04 7.32 7.25 1lgnD1 SER 51 H -0.30 0.53 0.28 -0.55 8.46 8.43 1lgnD1 SER 51 HA 0.01 0.10 1.04 -0.75 4.49 4.89 1lgnD1 SER 51 HB2 -0.07 0.09 0.18 -0.04 3.95 4.10 1lgnD1 SER 51 HB3 -0.14 0.01 0.23 -0.04 3.93 3.99 1lgnD1 TYR 52 H 0.10 0.22 0.21 -0.55 8.29 8.27 1lgnD1 TYR 52 HA -0.11 0.25 0.91 -0.75 4.56 4.85 1lgnD1 TYR 52 HB2 -0.03 0.01 -0.21 -0.04 3.06 2.78 1lgnD1 TYR 52 HB3 0.09 0.28 0.21 -0.04 2.98 3.51 1lgnD1 TYR 52 HD2 0.09 -0.10 -0.26 -0.04 7.15 6.85 1lgnD1 TYR 52 HE2 0.05 0.03 -0.19 -0.04 6.85 6.70 1lgnD1 ASN 53 H -0.07 0.61 0.33 -0.55 8.53 8.85 1lgnD1 ASN 53 HA 0.14 0.03 0.97 -0.75 4.76 5.14 1lgnD1 ASN 53 HB2 0.04 -0.05 0.16 -0.04 2.88 2.99 1lgnD1 ASN 53 HB3 0.14 0.17 -0.01 -0.04 2.79 3.05 1lgnD1 ASN 53 HD21 0.01 0.02 -0.19 -0.04 7.03 6.84 1lgnD1 ASN 53 HD22 0.05 0.12 -0.25 -0.04 7.74 7.62 1lgnD1 THR 54 H 0.11 0.32 0.20 -0.55 8.28 8.36 1lgnD1 THR 54 HA 0.19 0.26 0.83 -0.75 4.39 4.92 1lgnD1 THR 54 HB -0.02 0.12 0.06 -0.04 4.32 4.45 1lgnD1 THR 54 HG23 0.13 -0.02 -0.34 -0.04 1.22 0.95 1lgnD1 GLN 55 H -0.54 0.26 0.14 -0.55 8.47 7.78 1lgnD1 GLN 55 HA -0.40 -0.05 0.43 -0.75 4.36 3.58 1lgnD1 GLN 55 HB2 -0.64 0.07 0.17 -0.04 2.15 1.70 1lgnD1 GLN 55 HB3 -0.25 0.03 0.09 -0.04 2.02 1.86 1lgnD1 GLN 55 HG2 -0.15 0.01 -0.02 -0.04 2.40 2.20 1lgnD1 GLN 55 HG3 -0.23 -0.09 0.10 -0.04 2.39 2.13 1lgnD1 GLN 55 HE21 -0.04 0.02 0.01 -0.04 6.97 6.92 1lgnD1 GLN 55 HE22 -0.06 -0.03 0.02 -0.04 7.69 7.57 1lgnD1 GLY 56 H -0.07 0.08 0.16 -0.55 8.43 8.05 1lgnD1 GLY 56 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1lgnD1 GLY 56 HA3 -0.04 0.09 0.35 -0.51 4.01 3.91 1lgnD1 ARG 57 H -0.01 0.45 -0.63 -0.55 8.46 7.72 1lgnD1 ARG 57 HA 0.03 0.18 0.90 -0.75 4.34 4.69 1lgnD1 ARG 57 HB2 0.06 -0.15 0.00 -0.04 1.90 1.77 1lgnD1 ARG 57 HB3 0.07 0.00 -0.10 -0.04 1.80 1.74 1lgnD1 ARG 57 HG2 0.01 0.24 -0.27 -0.04 1.67 1.61 1lgnD1 ARG 57 HG3 0.07 -0.05 -0.08 -0.04 1.67 1.56 1lgnD1 ARG 57 HD2 0.06 -0.02 -0.04 -0.04 3.22 3.18 1lgnD1 ARG 57 HD3 0.02 0.22 -0.39 -0.04 3.22 3.03 1lgnD1 ASP 58 H 0.02 0.24 0.04 -0.55 8.40 8.16 1lgnD1 ASP 58 HA 0.02 0.09 0.65 -0.75 4.63 4.64 1lgnD1 ASP 58 HB2 0.00 0.04 -0.10 -0.04 2.71 2.61 1lgnD1 ASP 58 HB3 -0.01 0.03 0.00 -0.04 2.70 2.68 1lgnD1 ASN 59 H -0.02 0.17 0.03 -0.55 8.53 8.16 1lgnD1 ASN 59 HA -0.06 0.01 0.21 -0.75 4.76 4.17 1lgnD1 ASN 59 HB2 -0.07 0.16 -0.04 -0.04 2.88 2.89 1lgnD1 ASN 59 HB3 -0.24 -0.03 0.03 -0.04 2.79 2.50 1lgnD1 ASN 59 HD21 -0.28 0.02 -0.11 -0.04 7.03 6.62 1lgnD1 ASN 59 HD22 -0.22 0.05 -0.12 -0.04 7.74 7.41 1lgnD1 GLU 60 H 0.10 0.25 -0.05 -0.55 8.60 8.35 1lgnD1 GLU 60 HA 0.04 0.01 0.55 -0.75 4.29 4.14 1lgnD1 GLU 60 HB2 0.16 -0.06 -0.02 -0.04 2.09 2.13 1lgnD1 GLU 60 HB3 0.34 0.21 0.03 -0.04 1.99 2.53 1lgnD1 GLU 60 HG2 0.28 0.10 -0.06 -0.04 2.34 2.62 1lgnD1 GLU 60 HG3 0.15 0.00 -0.11 -0.04 2.34 2.34 1lgnD1 LEU 61 H 0.12 0.42 -0.01 -0.55 8.37 8.34 1lgnD1 LEU 61 HA -0.07 0.39 0.64 -0.75 4.35 4.56 1lgnD1 LEU 61 HB2 -0.46 0.06 -0.08 -0.04 1.64 1.12 1lgnD1 LEU 61 HB3 -0.65 -0.04 -0.01 -0.04 1.64 0.90 1lgnD1 LEU 61 HG -0.00 -0.04 -0.21 -0.04 1.64 1.35 1lgnD1 LEU 61 HD13 -0.02 0.01 -0.14 -0.04 0.93 0.73 1lgnD1 LEU 61 HD23 -0.99 -0.01 -0.14 -0.04 0.89 -0.29 1lgnD1 LEU 62 H 0.13 0.42 0.14 -0.55 8.37 8.53 1lgnD1 LEU 62 HA 0.20 0.39 1.02 -0.75 4.35 5.21 1lgnD1 LEU 62 HB2 -0.03 -0.07 -0.03 -0.04 1.64 1.47 1lgnD1 LEU 62 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.56 1lgnD1 LEU 62 HG 0.11 -0.03 -0.41 -0.04 1.64 1.26 1lgnD1 LEU 62 HD13 0.12 0.01 -0.14 -0.04 0.93 0.88 1lgnD1 LEU 62 HD23 -0.69 0.01 -0.12 -0.04 0.89 0.04 1lgnD1 VAL 63 H 0.32 0.59 0.26 -0.55 8.24 8.86 1lgnD1 VAL 63 HA 0.35 0.29 0.96 -0.75 4.13 4.97 1lgnD1 VAL 63 HB 0.36 -0.11 0.20 -0.04 2.12 2.54 1lgnD1 VAL 63 HG13 0.45 0.01 -0.11 -0.04 0.97 1.28 1lgnD1 VAL 63 HG23 0.23 0.01 -0.10 -0.04 0.95 1.06 1lgnD1 TYR 64 H 0.41 0.60 0.18 -0.55 8.29 8.92 1lgnD1 TYR 64 HA 0.09 0.07 1.01 -0.75 4.56 4.97 1lgnD1 TYR 64 HB2 0.14 -0.05 -0.24 -0.04 3.06 2.87 1lgnD1 TYR 64 HB3 0.23 -0.01 -0.06 -0.04 2.98 3.09 1lgnD1 TYR 64 HD2 0.05 -0.07 -0.24 -0.04 7.15 6.85 1lgnD1 TYR 64 HE2 0.01 -0.00 -0.20 -0.04 6.85 6.61 1lgnD1 LYS 65 H -0.56 0.63 0.25 -0.55 8.42 8.19 1lgnD1 LYS 65 HA -0.29 0.13 1.14 -0.75 4.32 4.55 1lgnD1 LYS 65 HB2 -0.29 -0.06 -0.02 -0.04 1.87 1.45 1lgnD1 LYS 65 HB3 -0.99 0.05 0.16 -0.04 1.79 0.96 1lgnD1 LYS 65 HG2 -0.55 0.02 -0.26 -0.04 1.46 0.63 1lgnD1 LYS 65 HG3 -0.62 0.19 0.02 -0.04 1.46 1.00 1lgnD1 LYS 65 HD2 -0.36 -0.07 -0.10 -0.04 1.69 1.12 1lgnD1 LYS 65 HD3 -0.19 0.01 -0.11 -0.04 1.68 1.36 1lgnD1 LYS 65 HE2 -0.27 0.04 -0.26 -0.04 2.99 2.46 1lgnD1 LYS 65 HE3 -0.71 -0.08 -0.05 -0.04 2.99 2.11 1lgnD1 GLU 66 H -0.22 0.28 0.19 -0.55 8.60 8.31 1lgnD1 GLU 66 HA -0.12 -0.02 0.30 -0.75 4.29 3.70 1lgnD1 GLU 66 HB2 -0.14 0.06 0.00 -0.04 2.09 1.97 1lgnD1 GLU 66 HB3 -0.05 -0.02 -0.11 -0.04 1.99 1.77 1lgnD1 GLU 66 HG2 0.01 0.00 -0.07 -0.04 2.34 2.25 1lgnD1 GLU 66 HG3 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1lgnD1 ARG 67 H -0.29 0.41 0.06 -0.55 8.46 8.10 1lgnD1 ARG 67 HA -0.21 0.21 0.20 -0.75 4.34 3.80 1lgnD1 ARG 67 HB2 -0.15 -0.08 0.16 -0.04 1.90 1.79 1lgnD1 ARG 67 HB3 -0.12 0.15 0.05 -0.04 1.80 1.84 1lgnD1 ARG 67 HG2 -0.13 -0.14 -0.31 -0.04 1.67 1.05 1lgnD1 ARG 67 HG3 -0.15 0.19 -0.36 -0.04 1.67 1.31 1lgnD1 ARG 67 HD2 -0.08 -0.02 -0.11 -0.04 3.22 2.96 1lgnD1 ARG 67 HD3 -0.09 0.00 -0.05 -0.04 3.22 3.04 1lgnD1 VAL 68 H -0.22 0.15 0.10 -0.55 8.24 7.72 1lgnD1 VAL 68 HA -0.19 0.04 0.34 -0.75 4.13 3.56 1lgnD1 VAL 68 HB -0.15 -0.02 0.10 -0.04 2.12 2.01 1lgnD1 VAL 68 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 1lgnD1 VAL 68 HG23 -0.44 0.02 0.05 -0.04 0.95 0.55 1lgnD1 GLY 69 H -0.14 0.13 0.14 -0.55 8.43 8.01 1lgnD1 GLY 69 HA2 0.00 -0.03 0.26 -0.51 4.01 3.74 1lgnD1 GLY 69 HA3 -0.05 0.17 0.47 -0.51 4.01 4.09 1lgnD1 GLU 70 H -0.44 0.34 -0.22 -0.55 8.60 7.75 1lgnD1 GLU 70 HA -0.14 0.20 0.88 -0.75 4.29 4.47 1lgnD1 GLU 70 HB2 -0.16 0.12 -0.39 -0.04 2.09 1.62 1lgnD1 GLU 70 HB3 -0.20 -0.17 -0.01 -0.04 1.99 1.57 1lgnD1 GLU 70 HG2 -0.10 -0.05 -0.22 -0.04 2.34 1.93 1lgnD1 GLU 70 HG3 -0.09 0.03 -0.15 -0.04 2.34 2.10 1lgnD1 TYR 71 H -0.09 0.59 0.25 -0.55 8.29 8.49 1lgnD1 TYR 71 HA -0.14 0.15 1.09 -0.75 4.56 4.90 1lgnD1 TYR 71 HB2 -0.83 0.01 0.09 -0.04 3.06 2.29 1lgnD1 TYR 71 HB3 -0.44 0.03 -0.05 -0.04 2.98 2.49 1lgnD1 TYR 71 HD2 -0.14 0.07 -0.14 -0.04 7.15 6.90 1lgnD1 TYR 71 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 1lgnD1 SER 72 H 0.13 0.73 0.43 -0.55 8.46 9.21 1lgnD1 SER 72 HA 0.11 0.33 1.28 -0.75 4.49 5.45 1lgnD1 SER 72 HB2 0.28 -0.02 0.07 -0.04 3.95 4.24 1lgnD1 SER 72 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 1lgnD1 LEU 73 H 0.15 0.70 0.40 -0.55 8.37 9.06 1lgnD1 LEU 73 HA 0.29 0.23 1.01 -0.75 4.35 5.12 1lgnD1 LEU 73 HB2 0.23 -0.02 -0.10 -0.04 1.64 1.70 1lgnD1 LEU 73 HB3 0.14 -0.04 0.05 -0.04 1.64 1.75 1lgnD1 LEU 73 HG -0.02 0.05 -0.44 -0.04 1.64 1.19 1lgnD1 LEU 73 HD13 0.12 0.01 -0.09 -0.04 0.93 0.93 1lgnD1 LEU 73 HD23 -0.11 -0.02 -0.20 -0.04 0.89 0.52 1lgnD1 TYR 74 H 0.28 0.49 0.27 -0.55 8.29 8.78 1lgnD1 TYR 74 HA -0.02 0.52 1.04 -0.75 4.56 5.35 1lgnD1 TYR 74 HB2 0.01 -0.18 0.12 -0.04 3.06 2.96 1lgnD1 TYR 74 HB3 -0.04 0.05 -0.13 -0.04 2.98 2.82 1lgnD1 TYR 74 HD2 0.02 0.05 -0.29 -0.04 7.15 6.88 1lgnD1 TYR 74 HE2 -0.05 0.01 -0.18 -0.04 6.85 6.59 1lgnD1 ILE 75 H -0.09 0.60 0.03 -0.55 8.25 8.24 1lgnD1 ILE 75 HA -0.30 0.26 0.80 -0.75 4.18 4.19 1lgnD1 ILE 75 HB -0.44 -0.05 -0.04 -0.04 1.89 1.32 1lgnD1 ILE 75 HG12 -0.40 -0.08 -0.52 -0.04 1.49 0.46 1lgnD1 ILE 75 HG13 -1.49 0.01 -0.21 -0.04 1.21 -0.52 1lgnD1 ILE 75 HG23 -1.07 0.01 -0.18 -0.04 0.93 -0.36 1lgnD1 ILE 75 HD13 -0.46 0.03 -0.04 -0.04 0.88 0.37 1lgnD1 GLY 76 H -0.19 0.71 0.22 -0.55 8.43 8.63 1lgnD1 GLY 76 HA2 -0.12 0.00 0.43 -0.51 4.01 3.81 1lgnD1 GLY 76 HA3 -0.66 0.00 0.36 -0.51 4.01 3.20 1lgnD1 ARG 77 H -0.01 0.66 0.04 -0.55 8.46 8.60 1lgnD1 ARG 77 HA 0.13 -0.02 0.30 -0.75 4.34 4.00 1lgnD1 ARG 77 HB2 -0.03 0.16 -0.26 -0.04 1.90 1.72 1lgnD1 ARG 77 HB3 0.07 -0.07 0.12 -0.04 1.80 1.87 1lgnD1 ARG 77 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.55 1lgnD1 ARG 77 HG3 0.01 0.29 0.00 -0.04 1.67 1.93 1lgnD1 ARG 77 HD2 0.02 -0.03 -0.04 -0.04 3.22 3.14 1lgnD1 ARG 77 HD3 0.02 -0.13 0.02 -0.04 3.22 3.08 1lgnD1 HIS 78 H -0.06 0.45 -0.82 -0.55 8.41 7.44 1lgnD1 HIS 78 HA -0.05 0.11 0.83 -0.75 4.63 4.77 1lgnD1 HIS 78 HB2 -0.14 0.21 0.09 -0.04 3.26 3.39 1lgnD1 HIS 78 HB3 -0.08 -0.08 0.04 -0.04 3.20 3.03 1lgnD1 HIS 78 HD2 -0.02 0.07 -0.19 -0.04 6.97 6.78 1lgnD1 HIS 78 HE1 0.00 -0.04 0.04 -0.04 7.75 7.71 1lgnD1 LYS 79 H -0.10 0.18 0.18 -0.55 8.42 8.13 1lgnD1 LYS 79 HA -0.30 0.40 1.19 -0.75 4.32 4.85 1lgnD1 LYS 79 HB2 -1.12 0.01 -0.34 -0.04 1.87 0.38 1lgnD1 LYS 79 HB3 -0.30 -0.03 -0.01 -0.04 1.79 1.41 1lgnD1 LYS 79 HG2 -0.25 -0.02 -0.48 -0.04 1.46 0.67 1lgnD1 LYS 79 HG3 -0.67 0.00 -0.16 -0.04 1.46 0.59 1lgnD1 LYS 79 HD2 -0.36 0.00 -0.15 -0.04 1.69 1.14 1lgnD1 LYS 79 HD3 -0.16 -0.01 -0.13 -0.04 1.68 1.33 1lgnD1 LYS 79 HE2 -0.06 -0.01 -0.20 -0.04 2.99 2.68 1lgnD1 LYS 79 HE3 -0.04 -0.02 -0.17 -0.04 2.99 2.72 1lgnD1 VAL 80 H -0.10 0.64 0.39 -0.55 8.24 8.61 1lgnD1 VAL 80 HA -0.03 0.18 0.88 -0.75 4.13 4.41 1lgnD1 VAL 80 HB 0.07 0.01 0.01 -0.04 2.12 2.17 1lgnD1 VAL 80 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 1lgnD1 VAL 80 HG23 0.12 0.01 -0.08 -0.04 0.95 0.97 1lgnD1 THR 81 H 0.00 0.25 0.17 -0.55 8.28 8.15 1lgnD1 THR 81 HA 0.01 0.34 1.08 -0.75 4.39 5.07 1lgnD1 THR 81 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 1lgnD1 THR 81 HG23 -0.05 -0.00 -0.30 -0.04 1.22 0.83 1lgnD1 SER 82 H -0.14 0.60 0.32 -0.55 8.46 8.69 1lgnD1 SER 82 HA -0.04 0.15 1.04 -0.75 4.49 4.89 1lgnD1 SER 82 HB2 -0.13 -0.06 0.07 -0.04 3.95 3.79 1lgnD1 SER 82 HB3 -0.05 0.01 0.08 -0.04 3.93 3.93 1lgnD1 LYS 83 H -0.05 0.11 0.22 -0.55 8.42 8.14 1lgnD1 LYS 83 HA -0.05 0.34 1.01 -0.75 4.32 4.87 1lgnD1 LYS 83 HB2 -0.04 -0.07 0.10 -0.04 1.87 1.82 1lgnD1 LYS 83 HB3 -0.04 0.08 0.11 -0.04 1.79 1.91 1lgnD1 LYS 83 HG2 -0.06 0.07 -0.04 -0.04 1.46 1.40 1lgnD1 LYS 83 HG3 -0.05 -0.09 -0.04 -0.04 1.46 1.24 1lgnD1 LYS 83 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.60 1lgnD1 LYS 83 HD3 -0.04 0.03 -0.01 -0.04 1.68 1.62 1lgnD1 LYS 83 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.87 1lgnD1 LYS 83 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.86 1lgnD1 VAL 84 H -0.01 0.75 0.41 -0.55 8.24 8.83 1lgnD1 VAL 84 HA -0.02 0.07 0.64 -0.75 4.13 4.06 1lgnD1 VAL 84 HB -0.02 0.03 -0.26 -0.04 2.12 1.84 1lgnD1 VAL 84 HG13 0.15 -0.01 -0.21 -0.04 0.97 0.86 1lgnD1 VAL 84 HG23 -0.02 0.04 0.01 -0.04 0.95 0.94 1lgnD1 ILE 85 H -0.01 0.16 0.14 -0.55 8.25 8.00 1lgnD1 ILE 85 HA 0.00 0.13 0.82 -0.75 4.18 4.38 1lgnD1 ILE 85 HB -0.00 -0.00 0.18 -0.04 1.89 2.03 1lgnD1 ILE 85 HG12 -0.01 0.04 0.02 -0.04 1.49 1.50 1lgnD1 ILE 85 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 1lgnD1 ILE 85 HG23 0.01 0.00 -0.13 -0.04 0.93 0.76 1lgnD1 ILE 85 HD13 -0.01 0.00 0.01 -0.04 0.88 0.84 1lgnD1 GLU 86 H 0.03 0.28 0.16 -0.55 8.60 8.52 1lgnD1 GLU 86 HA 0.05 0.13 0.65 -0.75 4.29 4.37 1lgnD1 GLU 86 HB2 0.10 0.09 0.04 -0.04 2.09 2.28 1lgnD1 GLU 86 HB3 0.09 0.05 -0.25 -0.04 1.99 1.84 1lgnD1 GLU 86 HG2 0.05 0.01 -0.12 -0.04 2.34 2.24 1lgnD1 GLU 86 HG3 0.06 0.04 -0.16 -0.04 2.34 2.24 1lgnD1 LYS 87 H 0.07 0.14 0.10 -0.55 8.42 8.18 1lgnD1 LYS 87 HA 0.08 0.11 0.59 -0.75 4.32 4.35 1lgnD1 LYS 87 HB2 0.06 0.03 -0.10 -0.04 1.87 1.82 1lgnD1 LYS 87 HB3 0.05 0.04 -0.01 -0.04 1.79 1.83 1lgnD1 LYS 87 HG2 0.04 0.01 -0.03 -0.04 1.46 1.43 1lgnD1 LYS 87 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 1lgnD1 LYS 87 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1lgnD1 LYS 87 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1lgnD1 LYS 87 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 1lgnD1 LYS 87 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 1lgnD1 PHE 88 H 0.15 0.23 0.11 -0.55 8.34 8.28 1lgnD1 PHE 88 HA 0.03 0.06 0.83 -0.75 4.62 4.80 1lgnD1 PHE 88 HB2 0.01 0.03 -0.17 -0.04 3.15 2.98 1lgnD1 PHE 88 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 1lgnD1 PHE 88 HD2 0.01 -0.02 0.00 -0.04 7.28 7.24 1lgnD1 PHE 88 HE2 -0.00 0.01 -0.12 -0.04 7.38 7.22 1lgnD1 PHE 88 HZ -0.02 0.10 -0.39 -0.04 7.32 6.97 1lgnD1 PRO 89 HA -0.18 0.12 0.44 -0.51 4.44 4.32 1lgnD1 PRO 89 HB2 -0.18 0.00 -0.16 -0.04 2.28 1.90 1lgnD1 PRO 89 HB3 -0.41 0.10 0.05 -0.04 2.02 1.73 1lgnD1 PRO 89 HG2 -0.41 0.00 0.05 -0.04 2.03 1.63 1lgnD1 PRO 89 HG3 -1.27 0.05 0.00 -0.04 2.03 0.78 1lgnD1 PRO 89 HD2 -0.23 0.04 0.27 -0.04 3.68 3.72 1lgnD1 PRO 89 HD3 -0.42 0.17 0.46 -0.04 3.65 3.82 1lgnD1 ALA 90 H 0.11 0.30 0.17 -0.55 8.40 8.44 1lgnD1 ALA 90 HA -0.01 0.07 0.49 -0.75 4.34 4.13 1lgnD1 ALA 90 HB3 0.03 0.06 -0.11 -0.04 1.41 1.35 1lgnD1 PRO 91 HA -0.33 0.13 0.74 -0.51 4.44 4.47 1lgnD1 PRO 91 HB2 0.01 0.03 0.01 -0.04 2.28 2.28 1lgnD1 PRO 91 HB3 -0.49 0.00 0.07 -0.04 2.02 1.56 1lgnD1 PRO 91 HG2 -0.37 0.15 0.11 -0.04 2.03 1.87 1lgnD1 PRO 91 HG3 -2.12 -0.04 0.07 -0.04 2.03 -0.10 1lgnD1 PRO 91 HD2 -0.17 0.12 0.22 -0.04 3.68 3.81 1lgnD1 PRO 91 HD3 -0.41 0.09 0.20 -0.04 3.65 3.49 1lgnD1 VAL 92 H 0.12 0.56 0.46 -0.55 8.24 8.82 1lgnD1 VAL 92 HA 0.16 0.17 0.94 -0.75 4.13 4.65 1lgnD1 VAL 92 HB 0.17 0.11 -0.14 -0.04 2.12 2.22 1lgnD1 VAL 92 HG13 0.22 0.03 0.00 -0.04 0.97 1.18 1lgnD1 VAL 92 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.89 1lgnD1 HIS 93 H 0.18 0.17 0.22 -0.55 8.41 8.43 1lgnD1 HIS 93 HA 0.09 0.30 1.09 -0.75 4.63 5.35 1lgnD1 HIS 93 HB2 0.30 0.07 0.03 -0.04 3.26 3.62 1lgnD1 HIS 93 HB3 0.22 -0.15 0.26 -0.04 3.20 3.48 1lgnD1 HIS 93 HD2 0.12 -0.01 -0.13 -0.04 6.97 6.90 1lgnD1 HIS 93 HE1 0.08 -0.01 -0.18 -0.04 7.75 7.60 1lgnD1 ILE 94 H -0.50 0.67 0.31 -0.55 8.25 8.18 1lgnD1 ILE 94 HA -0.26 0.19 0.97 -0.75 4.18 4.32 1lgnD1 ILE 94 HB -1.12 0.03 0.06 -0.04 1.89 0.81 1lgnD1 ILE 94 HG12 -0.37 0.01 -0.14 -0.04 1.49 0.95 1lgnD1 ILE 94 HG13 -0.19 -0.08 -0.25 -0.04 1.21 0.65 1lgnD1 ILE 94 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.49 1lgnD1 ILE 94 HD13 0.12 0.01 -0.13 -0.04 0.88 0.83 1lgnD1 CYS 95 H -0.07 0.29 0.22 -0.55 8.50 8.39 1lgnD1 CYS 95 HA -0.10 0.47 1.11 -0.75 4.58 5.31 1lgnD1 CYS 95 HB2 0.02 -0.03 0.16 -0.04 2.97 3.08 1lgnD1 CYS 95 HB3 -0.05 -0.01 -0.00 -0.04 2.97 2.86 1lgnD1 VAL 96 H 0.00 0.57 0.35 -0.55 8.24 8.61 1lgnD1 VAL 96 HA -0.20 0.33 1.01 -0.75 4.13 4.51 1lgnD1 VAL 96 HB -0.32 -0.03 -0.05 -0.04 2.12 1.68 1lgnD1 VAL 96 HG13 0.07 -0.00 -0.02 -0.04 0.97 0.98 1lgnD1 VAL 96 HG23 -0.54 -0.00 -0.18 -0.04 0.95 0.19 1lgnD1 SER 97 H -0.16 0.49 0.32 -0.55 8.46 8.56 1lgnD1 SER 97 HA -0.32 0.17 0.84 -0.75 4.49 4.42 1lgnD1 SER 97 HB2 -0.15 0.14 0.31 -0.04 3.95 4.21 1lgnD1 SER 97 HB3 -0.08 -0.07 -0.01 -0.04 3.93 3.73 1lgnD1 TRP 98 H -0.70 0.47 0.27 -0.55 7.97 7.46 1lgnD1 TRP 98 HA -0.27 0.34 0.82 -0.75 4.62 4.76 1lgnD1 TRP 98 HB2 -0.37 -0.01 -0.25 -0.04 3.23 2.56 1lgnD1 TRP 98 HB3 -0.77 -0.03 -0.13 -0.04 3.23 2.25 1lgnD1 TRP 98 HD1 -0.09 -0.01 -0.29 -0.04 7.22 6.79 1lgnD1 TRP 98 HE1 -0.02 0.47 -0.04 -0.04 10.20 10.57 1lgnD1 TRP 98 HE3 0.20 -0.08 -0.40 -0.04 7.59 7.26 1lgnD1 TRP 98 HZ2 0.02 0.51 0.08 -0.04 7.44 8.01 1lgnD1 TRP 98 HZ3 0.15 0.01 -0.19 -0.04 7.13 7.06 1lgnD1 TRP 98 HH2 0.12 0.04 -0.13 -0.04 7.19 7.18 1lgnD1 GLU 99 H -1.04 0.32 -0.03 -0.55 8.60 7.30 1lgnD1 GLU 99 HA -0.49 0.16 0.97 -0.75 4.29 4.17 1lgnD1 GLU 99 HB2 -0.26 0.07 -0.09 -0.04 2.09 1.76 1lgnD1 GLU 99 HB3 -0.36 0.08 0.12 -0.04 1.99 1.79 1lgnD1 GLU 99 HG2 -0.33 -0.31 -0.14 -0.04 2.34 1.52 1lgnD1 GLU 99 HG3 -0.24 0.04 0.02 -0.04 2.34 2.12 1lgnD1 SER 100 H -0.77 0.76 0.33 -0.55 8.46 8.24 1lgnD1 SER 100 HA -1.22 0.11 0.45 -0.75 4.49 3.07 1lgnD1 SER 100 HB2 -0.39 0.21 0.32 -0.04 3.95 4.05 1lgnD1 SER 100 HB3 -0.38 -0.12 0.23 -0.04 3.93 3.61 1lgnD1 SER 101 H -0.30 0.10 -0.07 -0.55 8.46 7.64 1lgnD1 SER 101 HA -0.15 0.09 0.39 -0.75 4.49 4.07 1lgnD1 SER 101 HB2 -0.10 0.05 0.01 -0.04 3.95 3.87 1lgnD1 SER 101 HB3 -0.11 0.02 0.11 -0.04 3.93 3.91 1lgnD1 SER 102 H -0.27 0.09 -0.13 -0.55 8.46 7.61 1lgnD1 SER 102 HA -0.10 0.21 0.82 -0.75 4.49 4.67 1lgnD1 SER 102 HB2 -0.09 0.03 0.08 -0.04 3.95 3.92 1lgnD1 SER 102 HB3 -0.11 -0.00 0.03 -0.04 3.93 3.80 1lgnD1 GLY 103 H -0.42 0.51 0.07 -0.55 8.43 8.06 1lgnD1 GLY 103 HA2 -0.27 0.13 0.19 -0.51 4.01 3.56 1lgnD1 GLY 103 HA3 0.01 0.00 0.36 -0.51 4.01 3.86 1lgnD1 ILE 104 H -0.22 -0.03 -0.33 -0.55 8.25 7.12 1lgnD1 ILE 104 HA -0.00 0.19 0.53 -0.75 4.18 4.14 1lgnD1 ILE 104 HB -0.12 -0.11 0.09 -0.04 1.89 1.71 1lgnD1 ILE 104 HG12 -0.08 0.00 -0.13 -0.04 1.49 1.24 1lgnD1 ILE 104 HG13 -0.06 -0.02 -0.05 -0.04 1.21 1.04 1lgnD1 ILE 104 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.61 1lgnD1 ILE 104 HD13 -0.02 0.01 -0.18 -0.04 0.88 0.65 1lgnD1 ALA 105 H 0.09 0.75 0.52 -0.55 8.40 9.21 1lgnD1 ALA 105 HA 0.10 0.22 0.83 -0.75 4.34 4.74 1lgnD1 ALA 105 HB3 0.09 -0.03 -0.00 -0.04 1.41 1.43 1lgnD1 GLU 106 H -0.12 0.57 0.32 -0.55 8.60 8.82 1lgnD1 GLU 106 HA -0.02 0.14 0.94 -0.75 4.29 4.61 1lgnD1 GLU 106 HB2 0.01 0.01 -0.23 -0.04 2.09 1.84 1lgnD1 GLU 106 HB3 0.04 -0.03 0.11 -0.04 1.99 2.06 1lgnD1 GLU 106 HG2 0.24 0.03 -0.29 -0.04 2.34 2.28 1lgnD1 GLU 106 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.29 1lgnD1 PHE 107 H 0.11 0.22 0.11 -0.55 8.34 8.23 1lgnD1 PHE 107 HA 0.04 0.24 1.01 -0.75 4.62 5.16 1lgnD1 PHE 107 HB2 -0.09 0.01 0.08 -0.04 3.15 3.11 1lgnD1 PHE 107 HB3 -0.13 -0.01 -0.08 -0.04 3.06 2.81 1lgnD1 PHE 107 HD2 -0.06 0.03 -0.10 -0.04 7.28 7.11 1lgnD1 PHE 107 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 1lgnD1 PHE 107 HZ 0.11 0.04 -0.54 -0.04 7.32 6.89 1lgnD1 TRP 108 H 0.25 0.46 0.23 -0.55 7.97 8.37 1lgnD1 TRP 108 HA -0.04 0.30 0.84 -0.75 4.62 4.96 1lgnD1 TRP 108 HB2 -0.07 0.01 0.12 -0.04 3.23 3.25 1lgnD1 TRP 108 HB3 -0.08 -0.09 -0.12 -0.04 3.23 2.90 1lgnD1 TRP 108 HD1 -0.07 0.06 -0.49 -0.04 7.22 6.69 1lgnD1 TRP 108 HE1 -0.07 -0.01 -0.17 -0.04 10.20 9.91 1lgnD1 TRP 108 HE3 -0.09 -0.07 -0.62 -0.04 7.59 6.77 1lgnD1 TRP 108 HZ2 -0.05 -0.03 -0.04 -0.04 7.44 7.28 1lgnD1 TRP 108 HZ3 -0.06 0.16 -0.08 -0.04 7.13 7.11 1lgnD1 TRP 108 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.07 1lgnD1 ILE 109 H -0.06 0.40 0.12 -0.55 8.25 8.17 1lgnD1 ILE 109 HA -0.10 0.17 0.88 -0.75 4.18 4.37 1lgnD1 ILE 109 HB -0.08 0.05 0.12 -0.04 1.89 1.93 1lgnD1 ILE 109 HG12 -0.20 -0.03 -0.07 -0.04 1.49 1.15 1lgnD1 ILE 109 HG13 -0.27 0.01 -0.09 -0.04 1.21 0.82 1lgnD1 ILE 109 HG23 -0.05 -0.00 -0.12 -0.04 0.93 0.72 1lgnD1 ILE 109 HD13 -0.67 -0.00 -0.13 -0.04 0.88 0.03 1lgnD1 ASN 110 H -0.01 0.73 0.41 -0.55 8.53 9.12 1lgnD1 ASN 110 HA -0.20 0.02 0.43 -0.75 4.76 4.26 1lgnD1 ASN 110 HB2 -0.02 0.10 -0.11 -0.04 2.88 2.81 1lgnD1 ASN 110 HB3 -0.01 0.03 0.24 -0.04 2.79 3.00 1lgnD1 ASN 110 HD21 0.10 0.13 0.10 -0.04 7.03 7.32 1lgnD1 ASN 110 HD22 0.06 0.03 -0.03 -0.04 7.74 7.75 1lgnD1 GLY 111 H -0.22 0.16 -0.26 -0.55 8.43 7.56 1lgnD1 GLY 111 HA2 -0.04 -0.06 0.13 -0.51 4.01 3.53 1lgnD1 GLY 111 HA3 -0.42 0.07 0.29 -0.51 4.01 3.44 1lgnD1 THR 112 H 0.01 0.37 -0.78 -0.55 8.28 7.33 1lgnD1 THR 112 HA -0.02 0.19 0.95 -0.75 4.39 4.76 1lgnD1 THR 112 HB -0.07 0.15 0.10 -0.04 4.32 4.46 1lgnD1 THR 112 HG23 -0.11 -0.02 -0.14 -0.04 1.22 0.91 1lgnD1 PRO 113 HA -1.15 0.20 0.77 -0.51 4.44 3.75 1lgnD1 PRO 113 HB2 -0.86 0.10 0.03 -0.04 2.28 1.51 1lgnD1 PRO 113 HB3 -2.75 -0.05 0.06 -0.04 2.02 -0.75 1lgnD1 PRO 113 HG2 -0.41 0.02 0.17 -0.04 2.03 1.77 1lgnD1 PRO 113 HG3 -0.50 -0.01 0.09 -0.04 2.03 1.56 1lgnD1 PRO 113 HD2 -0.25 0.09 0.24 -0.04 3.68 3.72 1lgnD1 PRO 113 HD3 -0.43 0.16 0.15 -0.04 3.65 3.48 1lgnD1 LEU 114 H -0.34 0.46 0.29 -0.55 8.37 8.23 1lgnD1 LEU 114 HA -0.15 0.13 0.70 -0.75 4.35 4.27 1lgnD1 LEU 114 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.59 1lgnD1 LEU 114 HB3 -0.08 0.04 0.15 -0.04 1.64 1.70 1lgnD1 LEU 114 HG -0.07 -0.07 -0.13 -0.04 1.64 1.33 1lgnD1 LEU 114 HD13 -0.19 0.01 -0.22 -0.04 0.93 0.49 1lgnD1 LEU 114 HD23 -0.12 0.02 -0.13 -0.04 0.89 0.61 1lgnD1 VAL 115 H -0.07 0.11 0.18 -0.55 8.24 7.90 1lgnD1 VAL 115 HA -0.08 0.04 0.50 -0.75 4.13 3.83 1lgnD1 VAL 115 HB -0.03 -0.04 0.17 -0.04 2.12 2.17 1lgnD1 VAL 115 HG13 -0.03 0.05 0.01 -0.04 0.97 0.96 1lgnD1 VAL 115 HG23 -0.05 0.00 0.11 -0.04 0.95 0.96 1lgnD1 LYS 116 H -0.05 0.05 0.22 -0.55 8.42 8.09 1lgnD1 LYS 116 HA 0.00 0.17 0.69 -0.75 4.32 4.43 1lgnD1 LYS 116 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.85 1lgnD1 LYS 116 HB3 -0.01 0.04 0.00 -0.04 1.79 1.77 1lgnD1 LYS 116 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 1lgnD1 LYS 116 HG3 -0.06 0.02 0.08 -0.04 1.46 1.46 1lgnD1 LYS 116 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.59 1lgnD1 LYS 116 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.55 1lgnD1 LYS 116 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.88 1lgnD1 LYS 116 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1lgnD1 LYS 117 H 0.04 0.53 0.38 -0.55 8.42 8.82 1lgnD1 LYS 117 HA 0.02 0.15 0.80 -0.75 4.32 4.54 1lgnD1 LYS 117 HB2 0.09 -0.04 0.01 -0.04 1.87 1.89 1lgnD1 LYS 117 HB3 0.04 -0.00 0.10 -0.04 1.79 1.89 1lgnD1 LYS 117 HG2 0.05 0.10 -0.44 -0.04 1.46 1.13 1lgnD1 LYS 117 HG3 0.06 -0.03 -0.13 -0.04 1.46 1.31 1lgnD1 LYS 117 HD2 0.01 -0.05 0.07 -0.04 1.69 1.68 1lgnD1 LYS 117 HD3 0.01 0.12 0.14 -0.04 1.68 1.91 1lgnD1 LYS 117 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1lgnD1 LYS 117 HE3 -0.00 0.00 -0.15 -0.04 2.99 2.80 1lgnD1 GLY 118 H 0.03 0.21 0.18 -0.55 8.43 8.30 1lgnD1 GLY 118 HA2 0.09 0.29 1.06 -0.51 4.01 4.94 1lgnD1 GLY 118 HA3 0.04 0.02 0.22 -0.51 4.01 3.78 1lgnD1 LEU 119 H 0.25 0.85 0.29 -0.55 8.37 9.21 1lgnD1 LEU 119 HA 0.11 0.05 0.51 -0.75 4.35 4.27 1lgnD1 LEU 119 HB2 0.08 -0.04 0.03 -0.04 1.64 1.67 1lgnD1 LEU 119 HB3 0.06 0.06 -0.34 -0.04 1.64 1.38 1lgnD1 LEU 119 HG 0.02 0.05 -0.40 -0.04 1.64 1.27 1lgnD1 LEU 119 HD13 -0.06 -0.03 -0.36 -0.04 0.93 0.44 1lgnD1 LEU 119 HD23 0.12 0.02 -0.17 -0.04 0.89 0.82 1lgnD1 ARG 120 H 0.21 0.13 0.10 -0.55 8.46 8.35 1lgnD1 ARG 120 HA 0.20 0.05 0.31 -0.75 4.34 4.15 1lgnD1 ARG 120 HB2 0.13 0.06 -0.12 -0.04 1.90 1.93 1lgnD1 ARG 120 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1lgnD1 ARG 120 HG2 0.21 -0.07 0.06 -0.04 1.67 1.83 1lgnD1 ARG 120 HG3 -0.17 0.04 -0.11 -0.04 1.67 1.39 1lgnD1 ARG 120 HD2 -0.81 0.29 0.12 -0.04 3.22 2.78 1lgnD1 ARG 120 HD3 -1.16 -0.13 -0.18 -0.04 3.22 1.71 1lgnD1 GLN 121 H 0.15 0.03 -0.13 -0.55 8.47 7.97 1lgnD1 GLN 121 HA 0.03 0.12 0.46 -0.75 4.36 4.22 1lgnD1 GLN 121 HB2 0.03 -0.00 -0.11 -0.04 2.15 2.03 1lgnD1 GLN 121 HB3 0.05 -0.07 0.05 -0.04 2.02 2.00 1lgnD1 GLN 121 HG2 -0.03 0.02 -0.18 -0.04 2.40 2.17 1lgnD1 GLN 121 HG3 -0.07 -0.06 -0.44 -0.04 2.39 1.78 1lgnD1 GLN 121 HE21 -0.03 -0.12 0.06 -0.04 6.97 6.84 1lgnD1 GLN 121 HE22 -0.06 0.41 0.32 -0.04 7.69 8.32 1lgnD1 GLY 122 H -0.10 0.64 0.32 -0.55 8.43 8.75 1lgnD1 GLY 122 HA2 -0.15 -0.06 0.21 -0.51 4.01 3.49 1lgnD1 GLY 122 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 1lgnD1 TYR 123 H 0.29 0.27 -0.05 -0.55 8.29 8.25 1lgnD1 TYR 123 HA 0.09 0.11 0.62 -0.75 4.56 4.63 1lgnD1 TYR 123 HB2 0.14 -0.02 -0.13 -0.04 3.06 3.01 1lgnD1 TYR 123 HB3 0.36 0.10 -0.02 -0.04 2.98 3.38 1lgnD1 TYR 123 HD2 0.06 -0.03 -0.28 -0.04 7.15 6.86 1lgnD1 TYR 123 HE2 -0.01 -0.08 -0.06 -0.04 6.85 6.66 1lgnD1 PHE 124 H -0.60 0.23 0.09 -0.55 8.34 7.50 1lgnD1 PHE 124 HA 0.27 0.29 0.82 -0.75 4.62 5.24 1lgnD1 PHE 124 HB2 -0.13 -0.07 0.03 -0.04 3.15 2.93 1lgnD1 PHE 124 HB3 0.03 0.02 -0.16 -0.04 3.06 2.90 1lgnD1 PHE 124 HD2 0.03 0.02 -0.21 -0.04 7.28 7.07 1lgnD1 PHE 124 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1lgnD1 PHE 124 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 1lgnD1 VAL 125 H 0.38 0.47 0.11 -0.55 8.24 8.65 1lgnD1 VAL 125 HA 0.36 0.02 0.58 -0.75 4.13 4.34 1lgnD1 VAL 125 HB 0.00 0.04 -0.00 -0.04 2.12 2.12 1lgnD1 VAL 125 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 1lgnD1 VAL 125 HG23 -0.04 -0.01 -0.17 -0.04 0.95 0.68 1lgnD1 GLU 126 H 0.18 0.08 0.14 -0.55 8.60 8.46 1lgnD1 GLU 126 HA 0.09 -0.01 0.43 -0.75 4.29 4.04 1lgnD1 GLU 126 HB2 0.11 -0.07 0.11 -0.04 2.09 2.20 1lgnD1 GLU 126 HB3 0.06 0.12 0.02 -0.04 1.99 2.15 1lgnD1 GLU 126 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 1lgnD1 GLU 126 HG3 0.01 0.07 0.05 -0.04 2.34 2.43 1lgnD1 ALA 127 H 0.07 0.04 0.04 -0.55 8.40 8.00 1lgnD1 ALA 127 HA 0.14 0.09 0.28 -0.75 4.34 4.10 1lgnD1 ALA 127 HB3 0.06 -0.03 -0.39 -0.04 1.41 1.01 1lgnD1 GLN 128 H 0.06 0.69 0.21 -0.55 8.47 8.88 1lgnD1 GLN 128 HA 0.03 0.08 0.45 -0.75 4.36 4.16 1lgnD1 GLN 128 HB2 0.02 0.01 -0.12 -0.04 2.15 2.02 1lgnD1 GLN 128 HB3 0.05 -0.04 0.15 -0.04 2.02 2.14 1lgnD1 GLN 128 HG2 0.03 -0.00 0.06 -0.04 2.40 2.45 1lgnD1 GLN 128 HG3 0.03 0.05 0.10 -0.04 2.39 2.53 1lgnD1 GLN 128 HE21 -0.00 -0.04 0.01 -0.04 6.97 6.90 1lgnD1 GLN 128 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 1lgnD1 PRO 129 HA -0.02 0.23 0.71 -0.51 4.44 4.84 1lgnD1 PRO 129 HB2 -1.15 -0.07 -0.17 -0.04 2.28 0.84 1lgnD1 PRO 129 HB3 -1.04 0.08 -0.20 -0.04 2.02 0.82 1lgnD1 PRO 129 HG2 -0.25 0.00 -0.12 -0.04 2.03 1.62 1lgnD1 PRO 129 HG3 -0.25 0.00 -0.07 -0.04 2.03 1.68 1lgnD1 PRO 129 HD2 -0.03 0.10 0.24 -0.04 3.68 3.95 1lgnD1 PRO 129 HD3 0.01 0.06 0.04 -0.04 3.65 3.72 1lgnD1 LYS 130 H -0.23 0.57 0.27 -0.55 8.42 8.47 1lgnD1 LYS 130 HA -0.27 0.16 0.77 -0.75 4.32 4.23 1lgnD1 LYS 130 HB2 -0.80 0.06 -0.02 -0.04 1.87 1.07 1lgnD1 LYS 130 HB3 -0.28 -0.19 0.20 -0.04 1.79 1.48 1lgnD1 LYS 130 HG2 -0.47 -0.12 -0.24 -0.04 1.46 0.58 1lgnD1 LYS 130 HG3 -0.30 0.05 -0.01 -0.04 1.46 1.16 1lgnD1 LYS 130 HD2 -0.53 0.12 -0.07 -0.04 1.69 1.17 1lgnD1 LYS 130 HD3 -1.95 -0.04 -0.19 -0.04 1.68 -0.54 1lgnD1 LYS 130 HE2 -0.34 0.04 -0.05 -0.04 2.99 2.59 1lgnD1 LYS 130 HE3 -0.23 0.01 -0.02 -0.04 2.99 2.70 1lgnD1 ILE 131 H -0.17 0.33 0.16 -0.55 8.25 8.02 1lgnD1 ILE 131 HA -0.25 0.32 1.24 -0.75 4.18 4.74 1lgnD1 ILE 131 HB -0.10 0.10 0.24 -0.04 1.89 2.09 1lgnD1 ILE 131 HG12 -0.12 0.01 -0.07 -0.04 1.49 1.27 1lgnD1 ILE 131 HG13 -0.26 -0.06 -0.23 -0.04 1.21 0.62 1lgnD1 ILE 131 HG23 -0.41 -0.00 -0.14 -0.04 0.93 0.33 1lgnD1 ILE 131 HD13 0.16 -0.00 -0.11 -0.04 0.88 0.88 1lgnD1 VAL 132 H -0.21 0.32 0.27 -0.55 8.24 8.08 1lgnD1 VAL 132 HA -0.07 0.37 1.40 -0.75 4.13 5.07 1lgnD1 VAL 132 HB 0.01 0.10 0.06 -0.04 2.12 2.24 1lgnD1 VAL 132 HG13 -0.00 0.01 -0.21 -0.04 0.97 0.72 1lgnD1 VAL 132 HG23 -0.25 -0.07 -0.26 -0.04 0.95 0.33 1lgnD1 LEU 133 H -0.04 0.59 0.41 -0.55 8.37 8.79 1lgnD1 LEU 133 HA -0.20 0.18 0.92 -0.75 4.35 4.49 1lgnD1 LEU 133 HB2 -0.01 -0.00 0.11 -0.04 1.64 1.70 1lgnD1 LEU 133 HB3 0.17 0.00 -0.02 -0.04 1.64 1.76 1lgnD1 LEU 133 HG -0.10 0.08 0.06 -0.04 1.64 1.64 1lgnD1 LEU 133 HD13 -0.09 0.02 -0.07 -0.04 0.93 0.74 1lgnD1 LEU 133 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 1lgnD1 GLY 134 H -0.39 0.27 0.10 -0.55 8.43 7.86 1lgnD1 GLY 134 HA2 -0.62 0.06 0.41 -0.51 4.01 3.36 1lgnD1 GLY 134 HA3 -0.39 0.16 0.71 -0.51 4.01 3.98 1lgnD1 GLN 135 H -0.28 0.17 -0.38 -0.55 8.47 7.44 1lgnD1 GLN 135 HA -0.25 0.17 0.67 -0.75 4.36 4.20 1lgnD1 GLN 135 HB2 -1.25 -0.03 -0.24 -0.04 2.15 0.58 1lgnD1 GLN 135 HB3 -1.31 -0.10 -0.14 -0.04 2.02 0.43 1lgnD1 GLN 135 HG2 -0.30 0.16 -0.52 -0.04 2.40 1.69 1lgnD1 GLN 135 HG3 -0.90 -0.02 -0.35 -0.04 2.39 1.08 1lgnD1 GLN 135 HE21 0.00 0.24 -0.01 -0.04 6.97 7.17 1lgnD1 GLN 135 HE22 0.01 0.34 -0.09 -0.04 7.69 7.90 1lgnD1 GLU 136 H -0.14 0.18 0.00 -0.55 8.60 8.10 1lgnD1 GLU 136 HA -0.05 0.13 0.90 -0.75 4.29 4.51 1lgnD1 GLU 136 HB2 0.07 0.05 -0.07 -0.04 2.09 2.10 1lgnD1 GLU 136 HB3 0.04 -0.04 0.09 -0.04 1.99 2.03 1lgnD1 GLU 136 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 1lgnD1 GLU 136 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1lgnD1 GLN 137 H 0.01 0.10 0.01 -0.55 8.47 8.04 1lgnD1 GLN 137 HA 0.27 0.21 0.32 -0.75 4.36 4.41 1lgnD1 GLN 137 HB2 0.03 -0.09 0.09 -0.04 2.15 2.13 1lgnD1 GLN 137 HB3 0.05 0.17 0.14 -0.04 2.02 2.34 1lgnD1 GLN 137 HG2 0.24 0.01 -0.20 -0.04 2.40 2.40 1lgnD1 GLN 137 HG3 0.07 -0.01 -0.09 -0.04 2.39 2.32 1lgnD1 GLN 137 HE21 -0.11 0.49 0.03 -0.04 6.97 7.34 1lgnD1 GLN 137 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 1lgnD1 ASP 138 H 0.04 0.58 0.32 -0.55 8.40 8.79 1lgnD1 ASP 138 HA -0.01 0.10 0.78 -0.75 4.63 4.75 1lgnD1 ASP 138 HB2 0.01 0.31 0.20 -0.04 2.71 3.19 1lgnD1 ASP 138 HB3 -0.01 -0.09 0.16 -0.04 2.70 2.73 1lgnD1 SER 139 H 0.01 0.23 0.11 -0.55 8.46 8.27 1lgnD1 SER 139 HA 0.02 0.18 0.49 -0.75 4.49 4.43 1lgnD1 SER 139 HB2 -0.00 -0.00 0.01 -0.04 3.95 3.92 1lgnD1 SER 139 HB3 -0.03 0.11 -0.32 -0.04 3.93 3.65 1lgnD1 TYR 140 H 0.12 0.18 0.00 -0.55 8.29 8.04 1lgnD1 TYR 140 HA -0.04 0.12 0.37 -0.75 4.56 4.27 1lgnD1 TYR 140 HB2 -0.03 -0.06 0.01 -0.04 3.06 2.93 1lgnD1 TYR 140 HB3 -0.04 0.01 0.16 -0.04 2.98 3.07 1lgnD1 TYR 140 HD2 -0.04 -0.02 -0.27 -0.04 7.15 6.79 1lgnD1 TYR 140 HE2 -0.06 0.10 0.05 -0.04 6.85 6.90 1lgnD1 GLY 141 H -0.07 0.34 0.24 -0.55 8.43 8.40 1lgnD1 GLY 141 HA2 -0.12 0.02 0.24 -0.51 4.01 3.64 1lgnD1 GLY 141 HA3 -0.21 0.18 0.63 -0.51 4.01 4.10 1lgnD1 GLY 142 H -0.11 0.07 -0.52 -0.55 8.43 7.33 1lgnD1 GLY 142 HA2 -0.98 0.25 0.61 -0.51 4.01 3.38 1lgnD1 GLY 142 HA3 -0.36 0.03 0.13 -0.51 4.01 3.29 1lgnD1 LYS 143 H -0.36 0.19 0.04 -0.55 8.42 7.74 1lgnD1 LYS 143 HA -0.14 0.08 0.30 -0.75 4.32 3.82 1lgnD1 LYS 143 HB2 -0.06 -0.11 -0.37 -0.04 1.87 1.29 1lgnD1 LYS 143 HB3 -0.03 0.07 0.13 -0.04 1.79 1.92 1lgnD1 LYS 143 HG2 -0.08 0.02 0.02 -0.04 1.46 1.38 1lgnD1 LYS 143 HG3 -0.06 -0.03 -0.12 -0.04 1.46 1.22 1lgnD1 LYS 143 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.60 1lgnD1 LYS 143 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 1lgnD1 LYS 143 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1lgnD1 LYS 143 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1lgnD1 PHE 144 H -0.26 0.05 -0.09 -0.55 8.34 7.49 1lgnD1 PHE 144 HA -0.04 0.31 0.40 -0.75 4.62 4.53 1lgnD1 PHE 144 HB2 -0.03 0.05 -0.03 -0.04 3.15 3.10 1lgnD1 PHE 144 HB3 -0.03 0.02 -0.13 -0.04 3.06 2.87 1lgnD1 PHE 144 HD2 -0.09 0.16 -0.46 -0.04 7.28 6.85 1lgnD1 PHE 144 HE2 -0.55 0.01 -0.32 -0.04 7.38 6.48 1lgnD1 PHE 144 HZ -0.60 0.09 -0.22 -0.04 7.32 6.55 1lgnD1 ASP 145 H 0.12 0.23 0.17 -0.55 8.40 8.37 1lgnD1 ASP 145 HA 0.07 0.13 0.76 -0.75 4.63 4.84 1lgnD1 ASP 145 HB2 0.05 0.14 0.03 -0.04 2.71 2.89 1lgnD1 ASP 145 HB3 0.06 -0.07 0.05 -0.04 2.70 2.71 1lgnD1 ARG 146 H 0.05 0.20 0.10 -0.55 8.46 8.27 1lgnD1 ARG 146 HA 0.05 0.24 0.49 -0.75 4.34 4.36 1lgnD1 ARG 146 HB2 0.05 -0.01 -0.04 -0.04 1.90 1.86 1lgnD1 ARG 146 HB3 0.04 -0.01 0.08 -0.04 1.80 1.86 1lgnD1 ARG 146 HG2 0.03 0.04 -0.40 -0.04 1.67 1.29 1lgnD1 ARG 146 HG3 0.03 -0.01 -0.12 -0.04 1.67 1.53 1lgnD1 ARG 146 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.14 1lgnD1 ARG 146 HD3 0.02 0.03 -0.10 -0.04 3.22 3.13 1lgnD1 SER 147 H 0.04 0.06 -0.16 -0.55 8.46 7.86 1lgnD1 SER 147 HA 0.04 0.17 0.55 -0.75 4.49 4.49 1lgnD1 SER 147 HB2 0.04 0.06 0.14 -0.04 3.95 4.16 1lgnD1 SER 147 HB3 0.03 -0.01 0.07 -0.04 3.93 3.99 1lgnD1 GLN 148 H 0.06 0.21 -0.69 -0.55 8.47 7.50 1lgnD1 GLN 148 HA 0.13 0.36 0.77 -0.75 4.36 4.87 1lgnD1 GLN 148 HB2 0.09 0.02 0.01 -0.04 2.15 2.23 1lgnD1 GLN 148 HB3 0.22 -0.11 0.05 -0.04 2.02 2.14 1lgnD1 GLN 148 HG2 0.27 0.10 -0.18 -0.04 2.40 2.56 1lgnD1 GLN 148 HG3 0.11 -0.11 -0.39 -0.04 2.39 1.96 1lgnD1 GLN 148 HE21 -0.15 0.01 -0.11 -0.04 6.97 6.68 1lgnD1 GLN 148 HE22 0.16 0.03 -0.14 -0.04 7.69 7.71 1lgnD1 SER 149 H 0.04 0.24 -0.09 -0.55 8.46 8.10 1lgnD1 SER 149 HA -0.02 0.03 0.50 -0.75 4.49 4.25 1lgnD1 SER 149 HB2 -0.02 0.09 0.18 -0.04 3.95 4.15 1lgnD1 SER 149 HB3 -0.01 0.02 0.32 -0.04 3.93 4.22 1lgnD1 PHE 150 H 0.00 0.35 0.17 -0.55 8.34 8.31 1lgnD1 PHE 150 HA -0.30 0.12 0.72 -0.75 4.62 4.40 1lgnD1 PHE 150 HB2 -0.10 0.20 -0.01 -0.04 3.15 3.20 1lgnD1 PHE 150 HB3 -0.38 -0.13 0.16 -0.04 3.06 2.67 1lgnD1 PHE 150 HD2 -0.61 -0.01 -0.22 -0.04 7.28 6.40 1lgnD1 PHE 150 HE2 0.05 -0.02 -0.37 -0.04 7.38 7.00 1lgnD1 PHE 150 HZ 0.07 0.09 -0.19 -0.04 7.32 7.25 1lgnD1 VAL 151 H -0.77 0.23 0.06 -0.55 8.24 7.21 1lgnD1 VAL 151 HA -0.27 0.24 0.87 -0.75 4.13 4.22 1lgnD1 VAL 151 HB -0.13 0.05 -0.21 -0.04 2.12 1.78 1lgnD1 VAL 151 HG13 -0.19 -0.02 -0.20 -0.04 0.97 0.52 1lgnD1 VAL 151 HG23 -0.20 -0.01 -0.14 -0.04 0.95 0.56 1lgnD1 GLY 152 H -0.21 0.45 0.25 -0.55 8.43 8.37 1lgnD1 GLY 152 HA2 -0.27 -0.02 0.31 -0.51 4.01 3.53 1lgnD1 GLY 152 HA3 -0.54 0.12 0.82 -0.51 4.01 3.90 1lgnD1 GLU 153 H 0.19 0.56 0.38 -0.55 8.60 9.18 1lgnD1 GLU 153 HA 0.49 0.32 1.14 -0.75 4.29 5.49 1lgnD1 GLU 153 HB2 0.54 -0.07 0.06 -0.04 2.09 2.58 1lgnD1 GLU 153 HB3 0.57 0.03 -0.04 -0.04 1.99 2.50 1lgnD1 GLU 153 HG2 0.23 0.04 -0.18 -0.04 2.34 2.39 1lgnD1 GLU 153 HG3 0.09 -0.06 -0.23 -0.04 2.34 2.10 1lgnD1 ILE 154 H 0.51 0.60 0.37 -0.55 8.25 9.18 1lgnD1 ILE 154 HA 0.37 0.34 1.06 -0.75 4.18 5.20 1lgnD1 ILE 154 HB 0.45 -0.08 0.13 -0.04 1.89 2.35 1lgnD1 ILE 154 HG12 -0.03 0.11 0.02 -0.04 1.49 1.54 1lgnD1 ILE 154 HG13 0.01 -0.06 -0.29 -0.04 1.21 0.83 1lgnD1 ILE 154 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.83 1lgnD1 ILE 154 HD13 -0.56 -0.01 0.00 -0.04 0.88 0.27 1lgnD1 GLY 155 H 0.08 0.63 0.37 -0.55 8.43 8.97 1lgnD1 GLY 155 HA2 -0.75 0.11 0.84 -0.51 4.01 3.70 1lgnD1 GLY 155 HA3 -0.23 0.09 0.36 -0.51 4.01 3.72 1lgnD1 ASP 156 H -1.80 0.24 0.22 -0.55 8.40 6.51 1lgnD1 ASP 156 HA -0.98 0.01 0.36 -0.75 4.63 3.26 1lgnD1 ASP 156 HB2 -0.08 0.02 -0.12 -0.04 2.71 2.49 1lgnD1 ASP 156 HB3 0.11 0.06 0.15 -0.04 2.70 2.98 1lgnD1 LEU 157 H -1.46 0.00 -0.11 -0.55 8.37 6.26 1lgnD1 LEU 157 HA 0.05 0.43 0.81 -0.75 4.35 4.88 1lgnD1 LEU 157 HB2 -0.19 0.00 0.00 -0.04 1.64 1.41 1lgnD1 LEU 157 HB3 0.21 -0.10 0.03 -0.04 1.64 1.74 1lgnD1 LEU 157 HG 0.26 -0.06 -0.14 -0.04 1.64 1.66 1lgnD1 LEU 157 HD13 0.13 0.01 -0.22 -0.04 0.93 0.81 1lgnD1 LEU 157 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1lgnD1 TYR 158 H 0.14 0.66 0.44 -0.55 8.29 8.99 1lgnD1 TYR 158 HA -0.19 0.15 0.67 -0.75 4.56 4.43 1lgnD1 TYR 158 HB2 -0.32 0.01 0.09 -0.04 3.06 2.80 1lgnD1 TYR 158 HB3 -1.30 -0.03 0.06 -0.04 2.98 1.66 1lgnD1 TYR 158 HD2 -0.11 0.13 -0.08 -0.04 7.15 7.04 1lgnD1 TYR 158 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1lgnD1 MET 159 H -0.31 0.60 0.34 -0.55 8.47 8.55 1lgnD1 MET 159 HA 0.10 0.39 1.15 -0.75 4.52 5.40 1lgnD1 MET 159 HB2 0.05 0.02 -0.10 -0.04 2.15 2.07 1lgnD1 MET 159 HB3 0.04 -0.11 0.06 -0.04 2.03 1.98 1lgnD1 MET 159 HG2 0.15 -0.03 -0.18 -0.04 2.63 2.53 1lgnD1 MET 159 HG3 0.17 0.13 0.06 -0.04 2.56 2.88 1lgnD1 MET 159 HE3 -0.27 0.00 -0.13 -0.04 2.10 1.66 1lgnD1 TRP 160 H 0.67 0.61 0.41 -0.55 7.97 9.11 1lgnD1 TRP 160 HA 0.11 -0.09 1.04 -0.75 4.62 4.93 1lgnD1 TRP 160 HB2 0.08 0.11 0.13 -0.04 3.23 3.50 1lgnD1 TRP 160 HB3 0.07 -0.07 0.13 -0.04 3.23 3.32 1lgnD1 TRP 160 HD1 0.05 0.06 0.05 -0.04 7.22 7.33 1lgnD1 TRP 160 HE1 0.00 0.13 -0.73 -0.04 10.20 9.56 1lgnD1 TRP 160 HE3 0.09 0.19 -0.01 -0.04 7.59 7.82 1lgnD1 TRP 160 HZ2 -0.17 0.12 -0.04 -0.04 7.44 7.32 1lgnD1 TRP 160 HZ3 0.07 0.02 -0.17 -0.04 7.13 7.01 1lgnD1 TRP 160 HH2 -0.05 0.04 -0.04 -0.04 7.19 7.09 1lgnD1 ASP 161 H 0.29 0.13 0.17 -0.55 8.40 8.45 1lgnD1 ASP 161 HA 0.28 0.25 0.76 -0.75 4.63 5.16 1lgnD1 ASP 161 HB2 0.18 0.05 0.21 -0.04 2.71 3.10 1lgnD1 ASP 161 HB3 0.17 0.01 0.07 -0.04 2.70 2.91 1lgnD1 SER 162 H 0.26 -0.01 -0.32 -0.55 8.46 7.83 1lgnD1 SER 162 HA 0.08 0.22 0.79 -0.75 4.49 4.82 1lgnD1 SER 162 HB2 0.00 0.03 -0.01 -0.04 3.95 3.93 1lgnD1 SER 162 HB3 0.07 0.04 -0.09 -0.04 3.93 3.90 1lgnD1 VAL 163 H -0.03 0.17 0.01 -0.55 8.24 7.84 1lgnD1 VAL 163 HA -0.08 0.19 0.65 -0.75 4.13 4.13 1lgnD1 VAL 163 HB -0.08 -0.05 0.12 -0.04 2.12 2.07 1lgnD1 VAL 163 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.69 1lgnD1 VAL 163 HG23 -0.13 -0.00 -0.08 -0.04 0.95 0.70 1lgnD1 LEU 164 H -0.20 0.16 -0.03 -0.55 8.37 7.76 1lgnD1 LEU 164 HA -0.27 0.07 0.41 -0.75 4.35 3.81 1lgnD1 LEU 164 HB2 -0.45 -0.01 0.01 -0.04 1.64 1.15 1lgnD1 LEU 164 HB3 -0.46 0.04 -0.21 -0.04 1.64 0.97 1lgnD1 LEU 164 HG -0.61 -0.00 -0.04 -0.04 1.64 0.95 1lgnD1 LEU 164 HD13 -0.79 0.00 -0.15 -0.04 0.93 -0.05 1lgnD1 LEU 164 HD23 -1.45 0.01 -0.17 -0.04 0.89 -0.76 1lgnD1 PRO 165 HA -0.13 0.22 0.54 -0.51 4.44 4.55 1lgnD1 PRO 165 HB2 -0.11 -0.03 0.05 -0.04 2.28 2.14 1lgnD1 PRO 165 HB3 -0.10 0.11 0.09 -0.04 2.02 2.08 1lgnD1 PRO 165 HG2 -0.18 -0.23 0.05 -0.04 2.03 1.63 1lgnD1 PRO 165 HG3 -0.13 0.11 0.06 -0.04 2.03 2.03 1lgnD1 PRO 165 HD2 -0.26 0.05 0.19 -0.04 3.68 3.62 1lgnD1 PRO 165 HD3 -0.16 0.26 0.17 -0.04 3.65 3.88 1lgnD1 PRO 166 HA -0.73 0.09 0.33 -0.51 4.44 3.61 1lgnD1 PRO 166 HB2 -0.06 -0.02 0.10 -0.04 2.28 2.26 1lgnD1 PRO 166 HB3 -0.00 0.10 0.07 -0.04 2.02 2.15 1lgnD1 PRO 166 HG2 0.09 0.07 0.08 -0.04 2.03 2.24 1lgnD1 PRO 166 HG3 0.22 0.10 0.08 -0.04 2.03 2.39 1lgnD1 PRO 166 HD2 -0.06 0.09 0.18 -0.04 3.68 3.85 1lgnD1 PRO 166 HD3 -0.03 0.19 0.21 -0.04 3.65 3.97 1lgnD1 GLU 167 H -0.15 0.12 -0.23 -0.55 8.60 7.80 1lgnD1 GLU 167 HA -0.12 0.08 0.25 -0.75 4.29 3.75 1lgnD1 GLU 167 HB2 -0.12 0.01 -0.09 -0.04 2.09 1.86 1lgnD1 GLU 167 HB3 -0.09 0.05 -0.00 -0.04 1.99 1.91 1lgnD1 GLU 167 HG2 -0.06 0.05 -0.01 -0.04 2.34 2.28 1lgnD1 GLU 167 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 1lgnD1 ASN 168 H -0.23 0.24 -0.22 -0.55 8.53 7.77 1lgnD1 ASN 168 HA -0.20 0.09 0.54 -0.75 4.76 4.44 1lgnD1 ASN 168 HB2 -0.35 0.11 0.04 -0.04 2.88 2.64 1lgnD1 ASN 168 HB3 -0.42 -0.04 0.01 -0.04 2.79 2.31 1lgnD1 ASN 168 HD21 -0.12 0.03 -0.05 -0.04 7.03 6.85 1lgnD1 ASN 168 HD22 -0.15 0.00 -0.18 -0.04 7.74 7.37 1lgnD1 ILE 169 H -0.42 0.39 -0.33 -0.55 8.25 7.35 1lgnD1 ILE 169 HA -0.34 0.04 0.41 -0.75 4.18 3.54 1lgnD1 ILE 169 HB -0.95 0.14 0.09 -0.04 1.89 1.14 1lgnD1 ILE 169 HG12 -0.63 0.07 -0.37 -0.04 1.49 0.52 1lgnD1 ILE 169 HG13 -1.42 0.01 -0.23 -0.04 1.21 -0.46 1lgnD1 ILE 169 HG23 -0.68 -0.01 -0.20 -0.04 0.93 0.00 1lgnD1 ILE 169 HD13 -0.45 -0.00 -0.16 -0.04 0.88 0.23 1lgnD1 LEU 170 H -0.30 0.56 -0.01 -0.55 8.37 8.08 1lgnD1 LEU 170 HA 0.03 0.02 0.31 -0.75 4.35 3.95 1lgnD1 LEU 170 HB2 -0.09 0.07 0.09 -0.04 1.64 1.67 1lgnD1 LEU 170 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 1lgnD1 LEU 170 HG -0.21 -0.05 0.04 -0.04 1.64 1.38 1lgnD1 LEU 170 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1lgnD1 LEU 170 HD23 0.09 0.04 0.04 -0.04 0.89 1.01 1lgnD1 SER 171 H -0.12 0.37 -0.37 -0.55 8.46 7.79 1lgnD1 SER 171 HA -0.06 0.04 0.34 -0.75 4.49 4.06 1lgnD1 SER 171 HB2 -0.11 -0.01 0.10 -0.04 3.95 3.89 1lgnD1 SER 171 HB3 -0.06 0.33 -0.06 -0.04 3.93 4.10 1lgnD1 ALA 172 H -0.07 0.40 -0.32 -0.55 8.40 7.87 1lgnD1 ALA 172 HA -0.01 -0.03 0.21 -0.75 4.34 3.75 1lgnD1 ALA 172 HB3 0.13 0.05 0.09 -0.04 1.41 1.63 1lgnD1 TYR 173 H 0.05 0.44 -0.33 -0.55 8.29 7.89 1lgnD1 TYR 173 HA -1.18 0.01 0.36 -0.75 4.56 2.99 1lgnD1 TYR 173 HB2 -0.12 -0.07 -0.01 -0.04 3.06 2.82 1lgnD1 TYR 173 HB3 -0.14 0.13 0.09 -0.04 2.98 3.03 1lgnD1 TYR 173 HD2 -0.35 0.00 -0.04 -0.04 7.15 6.72 1lgnD1 TYR 173 HE2 0.02 -0.02 -0.06 -0.04 6.85 6.75 1lgnD1 GLN 174 H -0.10 0.44 -0.30 -0.55 8.47 7.96 1lgnD1 GLN 174 HA -0.37 0.07 0.56 -0.75 4.36 3.86 1lgnD1 GLN 174 HB2 -0.08 0.04 0.12 -0.04 2.15 2.19 1lgnD1 GLN 174 HB3 -0.11 -0.07 0.09 -0.04 2.02 1.90 1lgnD1 GLN 174 HG2 -0.10 -0.05 -0.00 -0.04 2.40 2.21 1lgnD1 GLN 174 HG3 -0.07 -0.00 -0.07 -0.04 2.39 2.21 1lgnD1 GLN 174 HE21 0.02 -0.07 -0.07 -0.04 6.97 6.81 1lgnD1 GLN 174 HE22 0.08 0.01 -0.05 -0.04 7.69 7.69 1lgnD1 GLY 175 H -0.14 0.31 -0.54 -0.55 8.43 7.51 1lgnD1 GLY 175 HA2 -0.07 -0.00 0.26 -0.51 4.01 3.69 1lgnD1 GLY 175 HA3 -0.09 0.11 0.70 -0.51 4.01 4.22 1lgnD1 THR 176 H -0.07 0.51 -0.16 -0.55 8.28 8.02 1lgnD1 THR 176 HA -0.02 0.18 0.77 -0.75 4.39 4.55 1lgnD1 THR 176 HB -0.03 -0.03 0.06 -0.04 4.32 4.28 1lgnD1 THR 176 HG23 -0.03 0.01 -0.22 -0.04 1.22 0.93 1lgnD1 PRO 177 HA -0.02 -0.01 0.32 -0.51 4.44 4.22 1lgnD1 PRO 177 HB2 -0.27 0.13 -0.04 -0.04 2.28 2.06 1lgnD1 PRO 177 HB3 -0.15 -0.01 0.06 -0.04 2.02 1.88 1lgnD1 PRO 177 HG2 -0.24 0.01 -0.09 -0.04 2.03 1.67 1lgnD1 PRO 177 HG3 -0.51 -0.00 -0.05 -0.04 2.03 1.43 1lgnD1 PRO 177 HD2 -0.04 0.20 -0.14 -0.04 3.68 3.66 1lgnD1 PRO 177 HD3 -0.07 0.11 -0.26 -0.04 3.65 3.39 1lgnD1 LEU 178 H 0.10 0.05 0.11 -0.55 8.37 8.09 1lgnD1 LEU 178 HA 0.08 0.14 0.51 -0.75 4.35 4.33 1lgnD1 LEU 178 HB2 -0.06 -0.08 0.10 -0.04 1.64 1.56 1lgnD1 LEU 178 HB3 0.23 0.10 -0.05 -0.04 1.64 1.89 1lgnD1 LEU 178 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1lgnD1 LEU 178 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1lgnD1 LEU 178 HD23 -0.12 -0.02 -0.00 -0.04 0.89 0.70 1lgnD1 PRO 179 HA 0.13 0.01 0.46 -0.51 4.44 4.52 1lgnD1 PRO 179 HB2 0.12 -0.02 0.04 -0.04 2.28 2.39 1lgnD1 PRO 179 HB3 0.08 0.06 0.06 -0.04 2.02 2.17 1lgnD1 PRO 179 HG2 0.07 0.02 0.06 -0.04 2.03 2.15 1lgnD1 PRO 179 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 1lgnD1 PRO 179 HD2 0.14 0.05 0.17 -0.04 3.68 4.00 1lgnD1 PRO 179 HD3 0.09 0.15 0.21 -0.04 3.65 4.06 1lgnD1 ALA 180 H 0.01 0.08 0.18 -0.55 8.40 8.13 1lgnD1 ALA 180 HA -0.76 0.07 0.70 -0.75 4.34 3.59 1lgnD1 ALA 180 HB3 -0.75 0.02 0.10 -0.04 1.41 0.75 1lgnD1 ASN 181 H -0.06 0.02 0.28 -0.55 8.53 8.23 1lgnD1 ASN 181 HA 0.02 0.29 0.96 -0.75 4.76 5.27 1lgnD1 ASN 181 HB2 0.08 0.05 0.11 -0.04 2.88 3.07 1lgnD1 ASN 181 HB3 0.10 0.05 -0.04 -0.04 2.79 2.86 1lgnD1 ASN 181 HD21 0.22 -0.17 0.07 -0.04 7.03 7.10 1lgnD1 ASN 181 HD22 0.18 0.11 0.01 -0.04 7.74 8.00 1lgnD1 ILE 182 H -0.02 0.47 0.34 -0.55 8.25 8.49 1lgnD1 ILE 182 HA 0.07 0.23 0.95 -0.75 4.18 4.67 1lgnD1 ILE 182 HB 0.08 0.03 -0.07 -0.04 1.89 1.90 1lgnD1 ILE 182 HG12 0.12 0.08 -0.11 -0.04 1.49 1.53 1lgnD1 ILE 182 HG13 0.14 -0.22 -0.18 -0.04 1.21 0.90 1lgnD1 ILE 182 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.91 1lgnD1 ILE 182 HD13 0.17 0.02 -0.18 -0.04 0.88 0.85 1lgnD1 LEU 183 H -0.07 0.26 0.14 -0.55 8.37 8.16 1lgnD1 LEU 183 HA 0.03 0.19 0.58 -0.75 4.35 4.40 1lgnD1 LEU 183 HB2 0.07 -0.08 -0.15 -0.04 1.64 1.43 1lgnD1 LEU 183 HB3 0.05 -0.03 -0.20 -0.04 1.64 1.42 1lgnD1 LEU 183 HG 0.16 -0.03 -0.12 -0.04 1.64 1.61 1lgnD1 LEU 183 HD13 0.10 0.06 -0.06 -0.04 0.93 0.98 1lgnD1 LEU 183 HD23 0.27 -0.01 -0.18 -0.04 0.89 0.93 1lgnD1 ASP 184 H -0.02 0.34 0.03 -0.55 8.40 8.21 1lgnD1 ASP 184 HA -0.16 0.13 0.96 -0.75 4.63 4.80 1lgnD1 ASP 184 HB2 -0.03 0.15 -0.16 -0.04 2.71 2.64 1lgnD1 ASP 184 HB3 -0.05 0.11 -0.01 -0.04 2.70 2.71 1lgnD1 TRP 185 H -0.81 0.29 0.18 -0.55 7.97 7.08 1lgnD1 TRP 185 HA -0.24 0.06 0.38 -0.75 4.62 4.07 1lgnD1 TRP 185 HB2 -0.88 0.30 0.11 -0.04 3.23 2.72 1lgnD1 TRP 185 HB3 -0.38 0.01 0.01 -0.04 3.23 2.83 1lgnD1 TRP 185 HD1 -0.06 -0.01 -0.17 -0.04 7.22 6.94 1lgnD1 TRP 185 HE1 -0.14 0.45 0.19 -0.04 10.20 10.65 1lgnD1 TRP 185 HE3 -0.14 0.14 0.00 -0.04 7.59 7.54 1lgnD1 TRP 185 HZ2 -0.35 0.12 0.15 -0.04 7.44 7.31 1lgnD1 TRP 185 HZ3 0.14 0.04 -0.06 -0.04 7.13 7.20 1lgnD1 TRP 185 HH2 -0.22 0.04 -0.00 -0.04 7.19 6.97 1lgnD1 GLN 186 H 0.04 0.09 -0.28 -0.55 8.47 7.78 1lgnD1 GLN 186 HA -0.06 -0.01 0.74 -0.75 4.36 4.27 1lgnD1 GLN 186 HB2 0.07 0.05 -0.01 -0.04 2.15 2.22 1lgnD1 GLN 186 HB3 0.04 0.05 0.15 -0.04 2.02 2.21 1lgnD1 GLN 186 HG2 0.19 -0.02 -0.06 -0.04 2.40 2.46 1lgnD1 GLN 186 HG3 0.31 -0.10 -0.00 -0.04 2.39 2.55 1lgnD1 GLN 186 HE21 0.13 0.09 -0.04 -0.04 6.97 7.12 1lgnD1 GLN 186 HE22 0.39 -0.04 -0.04 -0.04 7.69 7.96 1lgnD1 ALA 187 H -0.10 0.33 -0.57 -0.55 8.40 7.52 1lgnD1 ALA 187 HA -0.08 0.12 0.11 -0.75 4.34 3.74 1lgnD1 ALA 187 HB3 -0.43 0.01 -0.06 -0.04 1.41 0.88 1lgnD1 LEU 188 H -0.09 0.70 0.23 -0.55 8.37 8.67 1lgnD1 LEU 188 HA 0.03 0.09 0.80 -0.75 4.35 4.52 1lgnD1 LEU 188 HB2 -0.24 0.02 0.14 -0.04 1.64 1.52 1lgnD1 LEU 188 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.60 1lgnD1 LEU 188 HG 0.20 -0.02 -0.17 -0.04 1.64 1.61 1lgnD1 LEU 188 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.94 1lgnD1 LEU 188 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.59 1lgnD1 ASN 189 H 0.10 0.19 0.21 -0.55 8.53 8.48 1lgnD1 ASN 189 HA -0.03 0.16 0.92 -0.75 4.76 5.06 1lgnD1 ASN 189 HB2 0.05 0.05 0.13 -0.04 2.88 3.08 1lgnD1 ASN 189 HB3 0.04 0.05 0.40 -0.04 2.79 3.23 1lgnD1 ASN 189 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 1lgnD1 ASN 189 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1lgnD1 TYR 190 H -0.30 0.19 0.10 -0.55 8.29 7.73 1lgnD1 TYR 190 HA -0.01 0.45 1.26 -0.75 4.56 5.51 1lgnD1 TYR 190 HB2 -0.03 -0.08 0.01 -0.04 3.06 2.92 1lgnD1 TYR 190 HB3 0.08 -0.06 -0.14 -0.04 2.98 2.82 1lgnD1 TYR 190 HD2 -0.01 -0.07 -0.23 -0.04 7.15 6.80 1lgnD1 TYR 190 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.75 1lgnD1 GLU 191 H 0.11 0.28 0.23 -0.55 8.60 8.67 1lgnD1 GLU 191 HA -0.06 0.16 0.85 -0.75 4.29 4.49 1lgnD1 GLU 191 HB2 -0.01 -0.05 0.18 -0.04 2.09 2.18 1lgnD1 GLU 191 HB3 -0.03 0.03 0.00 -0.04 1.99 1.94 1lgnD1 GLU 191 HG2 -0.07 0.08 0.05 -0.04 2.34 2.36 1lgnD1 GLU 191 HG3 -0.04 0.02 -0.21 -0.04 2.34 2.06 1lgnD1 ILE 192 H 0.07 0.17 0.11 -0.55 8.25 8.04 1lgnD1 ILE 192 HA -0.10 0.08 0.70 -0.75 4.18 4.10 1lgnD1 ILE 192 HB 0.06 -0.02 0.17 -0.04 1.89 2.06 1lgnD1 ILE 192 HG12 -0.13 -0.00 -0.03 -0.04 1.49 1.29 1lgnD1 ILE 192 HG13 0.36 -0.09 -0.02 -0.04 1.21 1.42 1lgnD1 ILE 192 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.76 1lgnD1 ILE 192 HD13 0.18 0.05 -0.02 -0.04 0.88 1.04 1lgnD1 ARG 193 H -0.21 0.67 0.41 -0.55 8.46 8.78 1lgnD1 ARG 193 HA -0.09 0.08 0.94 -0.75 4.34 4.51 1lgnD1 ARG 193 HB2 -0.90 0.06 0.09 -0.04 1.90 1.11 1lgnD1 ARG 193 HB3 -0.23 -0.02 -0.02 -0.04 1.80 1.49 1lgnD1 ARG 193 HG2 -0.15 0.04 -0.46 -0.04 1.67 1.06 1lgnD1 ARG 193 HG3 -0.09 -0.03 -0.10 -0.04 1.67 1.40 1lgnD1 ARG 193 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.10 1lgnD1 ARG 193 HD3 -0.06 0.18 0.04 -0.04 3.22 3.35 1lgnD1 GLY 194 H -0.01 0.14 0.13 -0.55 8.43 8.14 1lgnD1 GLY 194 HA2 0.05 0.01 0.29 -0.51 4.01 3.85 1lgnD1 GLY 194 HA3 0.07 0.11 0.66 -0.51 4.01 4.34 1lgnD1 TYR 195 H 0.19 0.08 0.10 -0.55 8.29 8.11 1lgnD1 TYR 195 HA -0.01 0.13 0.60 -0.75 4.56 4.53 1lgnD1 TYR 195 HB2 0.02 -0.02 0.07 -0.04 3.06 3.08 1lgnD1 TYR 195 HB3 0.03 -0.02 0.22 -0.04 2.98 3.16 1lgnD1 TYR 195 HD2 0.01 0.01 -0.04 -0.04 7.15 7.09 1lgnD1 TYR 195 HE2 0.01 0.02 -0.06 -0.04 6.85 6.77 1lgnD1 VAL 196 H 0.09 0.35 0.10 -0.55 8.24 8.22 1lgnD1 VAL 196 HA -0.27 0.20 0.70 -0.75 4.13 4.00 1lgnD1 VAL 196 HB -0.55 0.04 0.05 -0.04 2.12 1.61 1lgnD1 VAL 196 HG13 -0.12 -0.01 -0.45 -0.04 0.97 0.35 1lgnD1 VAL 196 HG23 -0.37 -0.01 -0.20 -0.04 0.95 0.32 1lgnD1 ILE 197 H -0.16 0.42 0.26 -0.55 8.25 8.23 1lgnD1 ILE 197 HA 0.04 0.13 0.84 -0.75 4.18 4.43 1lgnD1 ILE 197 HB -0.02 0.00 0.08 -0.04 1.89 1.92 1lgnD1 ILE 197 HG12 -0.09 -0.02 -0.01 -0.04 1.49 1.32 1lgnD1 ILE 197 HG13 0.10 0.01 -0.00 -0.04 1.21 1.28 1lgnD1 ILE 197 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 1lgnD1 ILE 197 HD13 0.24 0.01 -0.09 -0.04 0.88 1.00 1lgnD1 ILE 198 H 0.03 0.19 0.22 -0.55 8.25 8.14 1lgnD1 ILE 198 HA -0.01 0.30 1.05 -0.75 4.18 4.77 1lgnD1 ILE 198 HB -0.00 -0.04 0.17 -0.04 1.89 1.97 1lgnD1 ILE 198 HG12 -0.07 0.03 -0.08 -0.04 1.49 1.33 1lgnD1 ILE 198 HG13 0.09 -0.02 -0.11 -0.04 1.21 1.13 1lgnD1 ILE 198 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.64 1lgnD1 ILE 198 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 1lgnD1 LYS 199 H 0.01 0.55 0.33 -0.55 8.42 8.76 1lgnD1 LYS 199 HA 0.02 0.16 0.78 -0.75 4.32 4.52 1lgnD1 LYS 199 HB2 0.07 -0.04 -0.05 -0.04 1.87 1.82 1lgnD1 LYS 199 HB3 0.05 0.09 0.10 -0.04 1.79 1.99 1lgnD1 LYS 199 HG2 0.04 -0.07 -0.57 -0.04 1.46 0.82 1lgnD1 LYS 199 HG3 0.05 -0.04 -0.11 -0.04 1.46 1.33 1lgnD1 LYS 199 HD2 0.04 0.00 0.07 -0.04 1.69 1.76 1lgnD1 LYS 199 HD3 0.03 0.12 0.14 -0.04 1.68 1.93 1lgnD1 LYS 199 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1lgnD1 LYS 199 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1lgnD1 PRO 200 HA -0.01 0.24 0.83 -0.51 4.44 4.99 1lgnD1 PRO 200 HB2 -0.02 0.07 -0.00 -0.04 2.28 2.29 1lgnD1 PRO 200 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1lgnD1 PRO 200 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 1lgnD1 PRO 200 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1lgnD1 PRO 200 HD2 0.03 0.07 0.25 -0.04 3.68 3.98 1lgnD1 PRO 200 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 1lgnD1 LEU 201 H -0.07 0.64 0.08 -0.55 8.37 8.47 1lgnD1 LEU 201 HA -0.30 -0.00 0.47 -0.75 4.35 3.77 1lgnD1 LEU 201 HB2 -0.23 0.02 -0.21 -0.04 1.64 1.17 1lgnD1 LEU 201 HB3 -0.20 0.05 0.05 -0.04 1.64 1.51 1lgnD1 LEU 201 HG -0.59 -0.05 -0.29 -0.04 1.64 0.67 1lgnD1 LEU 201 HD13 -1.59 -0.01 -0.20 -0.04 0.93 -0.91 1lgnD1 LEU 201 HD23 -0.32 0.01 -0.08 -0.04 0.89 0.46 1lgnD1 VAL 202 H -0.10 0.19 0.13 -0.55 8.24 7.91 1lgnD1 VAL 202 HA -0.04 0.24 0.70 -0.75 4.13 4.27 1lgnD1 VAL 202 HB 0.08 0.00 0.05 -0.04 2.12 2.21 1lgnD1 VAL 202 HG13 0.04 0.05 -0.10 -0.04 0.97 0.92 1lgnD1 VAL 202 HG23 0.25 0.00 -0.09 -0.04 0.95 1.08 1lgnD1 TRP 203 H -0.51 0.03 -0.11 -0.55 7.97 6.83 1lgnD1 TRP 203 HA -0.01 0.26 0.77 -0.75 4.62 4.88 1lgnD1 TRP 203 HB2 -0.22 0.03 0.16 -0.04 3.23 3.16 1lgnD1 TRP 203 HB3 0.03 0.01 -0.00 -0.04 3.23 3.24 1lgnD1 TRP 203 HD1 0.20 0.00 -0.03 -0.04 7.22 7.35 1lgnD1 TRP 203 HE1 0.22 0.02 -0.10 -0.04 10.20 10.30 1lgnD1 TRP 203 HE3 -0.13 0.05 -0.17 -0.04 7.59 7.29 1lgnD1 TRP 203 HZ2 0.21 -0.02 -0.33 -0.04 7.44 7.25 1lgnD1 TRP 203 HZ3 0.04 0.04 -0.14 -0.04 7.13 7.03 1lgnD1 TRP 203 HH2 0.14 -0.05 -0.43 -0.04 7.19 6.81 1lgnD1 VAL 204 H -0.16 0.29 -0.61 -0.55 8.24 7.22 1lgnD1 VAL 204 HA 0.02 0.26 0.63 -0.75 4.13 4.28 1lgnD1 VAL 204 HB -0.30 -0.01 -0.11 -0.04 2.12 1.67 1lgnD1 VAL 204 HG13 -0.12 0.02 -0.03 -0.04 0.97 0.80 1lgnD1 VAL 204 HG23 -0.32 -0.02 -0.28 -0.04 0.95 0.29