============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 8 1.000 26.649 -41.112 80.324 -99.200 -91.000 PHE 11 1.000 25.365 -34.192 77.849 -99.200 -91.000 PHE 37 1.000 30.530 -58.198 75.525 -99.200 -91.000 PHE 45 1.000 21.240 -37.027 88.054 -99.200 -91.000 HIS 66 0.900 31.332 -47.330 82.969 -99.200 -91.000 TYR 111 0.840 34.029 -46.934 95.884 -99.200 -91.000 PHE 112 1.000 41.892 -41.941 95.074 -99.200 -91.000 HIS 125 0.900 50.647 -37.241 77.307 -99.200 -91.000 TYR 132 0.840 43.059 -32.656 81.059 -99.200 -91.000 TYR 140 0.840 23.747 -33.880 84.213 -99.200 -91.000 TYR 144 0.840 23.371 -42.009 88.919 -99.200 -91.000 TYR 147 0.840 30.086 -43.726 94.774 -99.200 -91.000 HIS 151 0.900 29.101 -49.269 96.450 -99.200 -91.000 HIS 152 0.900 28.292 -54.797 89.808 -99.200 -91.000 TYR 158 0.840 30.374 -58.920 88.219 -99.200 -91.000 PHE 164 1.000 32.755 -41.189 82.577 -99.200 -91.000 HIS 166 0.900 34.013 -36.483 81.754 -99.200 -91.000 TYR 169 0.840 31.042 -29.211 72.838 -99.200 -91.000 TYR 189 0.840 33.735 -41.034 66.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ioiA1 MET 1 HA 0.01 -0.04 0.23 -0.75 4.52 3.97 1ioiA1 MET 1 HB2 0.01 -0.09 0.01 -0.04 2.15 2.04 1ioiA1 MET 1 HB3 0.02 -0.01 -0.05 -0.04 2.03 1.95 1ioiA1 MET 1 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 1ioiA1 MET 1 HG3 0.00 -0.03 0.01 -0.04 2.56 2.50 1ioiA1 MET 1 HE3 0.00 -0.00 0.09 -0.04 2.10 2.14 1ioiA1 LYS 2 H 0.03 0.09 0.24 -0.55 8.42 8.23 1ioiA1 LYS 2 HA 0.23 0.33 0.95 -0.75 4.32 5.08 1ioiA1 LYS 2 HB2 -0.01 0.00 0.08 -0.04 1.87 1.91 1ioiA1 LYS 2 HB3 -0.04 -0.03 -0.03 -0.04 1.79 1.65 1ioiA1 LYS 2 HG2 0.45 0.01 0.13 -0.04 1.46 2.02 1ioiA1 LYS 2 HG3 0.10 0.05 -0.23 -0.04 1.46 1.34 1ioiA1 LYS 2 HD2 -0.29 0.03 -0.02 -0.04 1.69 1.36 1ioiA1 LYS 2 HD3 0.10 -0.07 0.00 -0.04 1.68 1.67 1ioiA1 LYS 2 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.84 1ioiA1 LYS 2 HE3 -0.08 0.06 -0.03 -0.04 2.99 2.90 1ioiA1 VAL 3 H 0.29 0.61 0.30 -0.55 8.24 8.90 1ioiA1 VAL 3 HA 0.04 0.21 1.02 -0.75 4.13 4.64 1ioiA1 VAL 3 HB 0.04 0.06 0.02 -0.04 2.12 2.21 1ioiA1 VAL 3 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1ioiA1 VAL 3 HG23 0.01 -0.02 -0.21 -0.04 0.95 0.70 1ioiA1 LEU 4 H -0.01 0.51 0.32 -0.55 8.37 8.65 1ioiA1 LEU 4 HA 0.07 0.25 0.86 -0.75 4.35 4.78 1ioiA1 LEU 4 HB2 -0.07 0.06 0.15 -0.04 1.64 1.74 1ioiA1 LEU 4 HB3 -0.15 -0.14 -0.00 -0.04 1.64 1.31 1ioiA1 LEU 4 HG -0.09 0.04 -0.06 -0.04 1.64 1.49 1ioiA1 LEU 4 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 1ioiA1 LEU 4 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 1ioiA1 VAL 5 H -0.05 0.56 0.36 -0.55 8.24 8.56 1ioiA1 VAL 5 HA -0.20 0.33 0.78 -0.75 4.13 4.28 1ioiA1 VAL 5 HB -0.06 0.01 0.06 -0.04 2.12 2.09 1ioiA1 VAL 5 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.66 1ioiA1 VAL 5 HG23 -0.07 -0.01 -0.20 -0.04 0.95 0.63 1ioiA1 THR 6 H -0.32 0.50 0.41 -0.55 8.28 8.32 1ioiA1 THR 6 HA -0.14 0.52 1.15 -0.75 4.39 5.18 1ioiA1 THR 6 HB -0.21 -0.04 0.13 -0.04 4.32 4.17 1ioiA1 THR 6 HG23 -0.13 -0.01 -0.13 -0.04 1.22 0.91 1ioiA1 GLY 7 H -0.16 0.53 0.51 -0.55 8.43 8.77 1ioiA1 GLY 7 HA2 -0.07 0.27 0.64 -0.51 4.01 4.34 1ioiA1 GLY 7 HA3 -0.02 0.20 0.07 -0.51 4.01 3.75 1ioiA1 PHE 8 H 0.24 0.05 0.12 -0.55 8.34 8.20 1ioiA1 PHE 8 HA 0.05 0.31 1.10 -0.75 4.62 5.33 1ioiA1 PHE 8 HB2 0.09 -0.11 0.12 -0.04 3.15 3.20 1ioiA1 PHE 8 HB3 0.05 0.11 0.09 -0.04 3.06 3.26 1ioiA1 PHE 8 HD2 0.04 0.04 -0.12 -0.04 7.28 7.20 1ioiA1 PHE 8 HE2 0.21 0.03 -0.13 -0.04 7.38 7.45 1ioiA1 PHE 8 HZ 0.12 0.07 -0.18 -0.04 7.32 7.29 1ioiA1 GLU 9 H 0.22 0.38 0.21 -0.55 8.60 8.86 1ioiA1 GLU 9 HA 0.14 0.08 0.64 -0.75 4.29 4.40 1ioiA1 GLU 9 HB2 0.11 0.11 0.15 -0.04 2.09 2.42 1ioiA1 GLU 9 HB3 0.11 0.04 0.11 -0.04 1.99 2.21 1ioiA1 GLU 9 HG2 0.18 0.08 0.23 -0.04 2.34 2.79 1ioiA1 GLU 9 HG3 0.18 0.03 -0.09 -0.04 2.34 2.42 1ioiA1 PRO 10 HA 0.18 -0.02 0.57 -0.51 4.44 4.66 1ioiA1 PRO 10 HB2 0.01 0.33 -0.33 -0.04 2.28 2.25 1ioiA1 PRO 10 HB3 0.04 -0.17 -0.54 -0.04 2.02 1.30 1ioiA1 PRO 10 HG2 0.07 0.04 0.02 -0.04 2.03 2.11 1ioiA1 PRO 10 HG3 0.05 0.19 -0.10 -0.04 2.03 2.13 1ioiA1 PRO 10 HD2 0.10 0.09 0.23 -0.04 3.68 4.06 1ioiA1 PRO 10 HD3 0.10 -0.03 0.11 -0.04 3.65 3.79 1ioiA1 PHE 11 H -0.34 0.21 0.22 -0.55 8.34 7.88 1ioiA1 PHE 11 HA 0.04 0.20 0.86 -0.75 4.62 4.97 1ioiA1 PHE 11 HB2 0.08 -0.04 0.16 -0.04 3.15 3.30 1ioiA1 PHE 11 HB3 0.02 0.02 -0.05 -0.04 3.06 3.01 1ioiA1 PHE 11 HD2 0.07 0.11 0.02 -0.04 7.28 7.43 1ioiA1 PHE 11 HE2 0.02 -0.02 0.06 -0.04 7.38 7.40 1ioiA1 PHE 11 HZ -0.00 0.09 0.06 -0.04 7.32 7.42 1ioiA1 GLY 12 H 0.20 0.16 0.14 -0.55 8.43 8.39 1ioiA1 GLY 12 HA2 0.05 0.09 0.33 -0.51 4.01 3.97 1ioiA1 GLY 12 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 1ioiA1 GLY 13 H -0.03 0.10 -0.25 -0.55 8.43 7.71 1ioiA1 GLY 13 HA2 -0.03 0.01 0.23 -0.51 4.01 3.71 1ioiA1 GLY 13 HA3 -0.04 0.13 0.49 -0.51 4.01 4.08 1ioiA1 GLU 14 H -0.20 0.51 -0.13 -0.55 8.60 8.23 1ioiA1 GLU 14 HA -0.06 0.05 0.74 -0.75 4.29 4.26 1ioiA1 GLU 14 HB2 -0.29 -0.12 0.19 -0.04 2.09 1.83 1ioiA1 GLU 14 HB3 -0.07 0.15 0.24 -0.04 1.99 2.26 1ioiA1 GLU 14 HG2 -0.48 0.08 0.06 -0.04 2.34 1.96 1ioiA1 GLU 14 HG3 -0.21 -0.06 0.13 -0.04 2.34 2.17 1ioiA1 LYS 15 H -0.03 0.16 0.20 -0.55 8.42 8.20 1ioiA1 LYS 15 HA -0.01 0.14 0.58 -0.75 4.32 4.28 1ioiA1 LYS 15 HB2 -0.02 0.03 0.18 -0.04 1.87 2.02 1ioiA1 LYS 15 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 1ioiA1 LYS 15 HG2 -0.01 0.05 0.04 -0.04 1.46 1.49 1ioiA1 LYS 15 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1ioiA1 LYS 15 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.63 1ioiA1 LYS 15 HD3 -0.00 0.01 0.09 -0.04 1.68 1.73 1ioiA1 LYS 15 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1ioiA1 LYS 15 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 1ioiA1 ILE 16 H 0.00 0.17 0.02 -0.55 8.25 7.90 1ioiA1 ILE 16 HA 0.04 0.14 0.70 -0.75 4.18 4.30 1ioiA1 ILE 16 HB 0.01 0.13 -0.23 -0.04 1.89 1.76 1ioiA1 ILE 16 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.35 1ioiA1 ILE 16 HG13 0.07 -0.08 -0.31 -0.04 1.21 0.85 1ioiA1 ILE 16 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.86 1ioiA1 ILE 16 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 1ioiA1 ASN 17 H 0.09 0.26 0.10 -0.55 8.53 8.43 1ioiA1 ASN 17 HA 0.17 0.21 0.63 -0.75 4.76 5.01 1ioiA1 ASN 17 HB2 0.22 0.01 -0.30 -0.04 2.88 2.76 1ioiA1 ASN 17 HB3 0.19 0.09 0.07 -0.04 2.79 3.10 1ioiA1 ASN 17 HD21 0.46 -0.15 0.06 -0.04 7.03 7.36 1ioiA1 ASN 17 HD22 0.55 0.51 -0.14 -0.04 7.74 8.62 1ioiA1 PRO 18 HA 0.17 0.06 0.45 -0.51 4.44 4.61 1ioiA1 PRO 18 HB2 0.23 0.08 -0.05 -0.04 2.28 2.50 1ioiA1 PRO 18 HB3 0.27 -0.01 0.10 -0.04 2.02 2.34 1ioiA1 PRO 18 HG2 0.18 0.10 0.01 -0.04 2.03 2.27 1ioiA1 PRO 18 HG3 0.20 0.04 0.06 -0.04 2.03 2.28 1ioiA1 PRO 18 HD2 0.19 0.14 0.19 -0.04 3.68 4.16 1ioiA1 PRO 18 HD3 0.16 0.12 -0.01 -0.04 3.65 3.88 1ioiA1 THR 19 H 0.19 0.05 -0.55 -0.55 8.28 7.42 1ioiA1 THR 19 HA 0.12 0.15 0.40 -0.75 4.39 4.31 1ioiA1 THR 19 HB 0.11 0.17 -0.03 -0.04 4.32 4.53 1ioiA1 THR 19 HG23 0.16 -0.02 -0.30 -0.04 1.22 1.03 1ioiA1 GLU 20 H 0.14 0.29 -0.02 -0.55 8.60 8.46 1ioiA1 GLU 20 HA 0.05 0.04 0.38 -0.75 4.29 4.01 1ioiA1 GLU 20 HB2 0.11 0.32 0.12 -0.04 2.09 2.60 1ioiA1 GLU 20 HB3 0.09 0.10 0.23 -0.04 1.99 2.37 1ioiA1 GLU 20 HG2 0.04 0.02 -0.22 -0.04 2.34 2.14 1ioiA1 GLU 20 HG3 0.05 -0.01 -0.07 -0.04 2.34 2.27 1ioiA1 ARG 21 H 0.08 0.20 -0.16 -0.55 8.46 8.02 1ioiA1 ARG 21 HA 0.02 0.08 0.35 -0.75 4.34 4.04 1ioiA1 ARG 21 HB2 -0.04 -0.01 0.05 -0.04 1.90 1.86 1ioiA1 ARG 21 HB3 0.04 0.05 0.08 -0.04 1.80 1.93 1ioiA1 ARG 21 HG2 -0.36 0.03 -0.14 -0.04 1.67 1.16 1ioiA1 ARG 21 HG3 -0.19 0.04 -0.01 -0.04 1.67 1.47 1ioiA1 ARG 21 HD2 -0.26 0.02 -0.02 -0.04 3.22 2.92 1ioiA1 ARG 21 HD3 -0.30 -0.05 -0.00 -0.04 3.22 2.83 1ioiA1 ILE 22 H 0.19 0.31 -0.23 -0.55 8.25 7.97 1ioiA1 ILE 22 HA 0.16 0.05 0.45 -0.75 4.18 4.09 1ioiA1 ILE 22 HB 0.07 0.01 0.09 -0.04 1.89 2.02 1ioiA1 ILE 22 HG12 -0.11 -0.05 -0.06 -0.04 1.49 1.23 1ioiA1 ILE 22 HG13 0.25 0.13 0.02 -0.04 1.21 1.56 1ioiA1 ILE 22 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 1ioiA1 ILE 22 HD13 -0.00 -0.04 -0.23 -0.04 0.88 0.56 1ioiA1 ALA 23 H 0.04 0.49 -0.30 -0.55 8.40 8.08 1ioiA1 ALA 23 HA -0.03 0.02 0.08 -0.75 4.34 3.66 1ioiA1 ALA 23 HB3 -0.02 0.00 -0.17 -0.04 1.41 1.18 1ioiA1 LYS 24 H 0.03 0.43 -0.23 -0.55 8.42 8.09 1ioiA1 LYS 24 HA 0.00 0.08 0.18 -0.75 4.32 3.82 1ioiA1 LYS 24 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 1ioiA1 LYS 24 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1ioiA1 LYS 24 HG2 0.01 0.03 -0.08 -0.04 1.46 1.37 1ioiA1 LYS 24 HG3 0.01 0.11 -0.02 -0.04 1.46 1.52 1ioiA1 LYS 24 HD2 0.01 0.02 -0.03 -0.04 1.69 1.64 1ioiA1 LYS 24 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 1ioiA1 LYS 24 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1ioiA1 LYS 24 HE3 0.02 -0.06 -0.11 -0.04 2.99 2.80 1ioiA1 ASP 25 H 0.05 0.33 -0.34 -0.55 8.40 7.89 1ioiA1 ASP 25 HA 0.02 0.12 0.63 -0.75 4.63 4.64 1ioiA1 ASP 25 HB2 0.10 0.05 0.05 -0.04 2.71 2.88 1ioiA1 ASP 25 HB3 0.06 -0.05 -0.00 -0.04 2.70 2.67 1ioiA1 LEU 26 H 0.00 0.37 -0.26 -0.55 8.37 7.93 1ioiA1 LEU 26 HA -0.03 0.15 0.78 -0.75 4.35 4.50 1ioiA1 LEU 26 HB2 -0.03 0.08 -0.02 -0.04 1.64 1.63 1ioiA1 LEU 26 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.46 1ioiA1 LEU 26 HG -0.01 -0.02 -0.21 -0.04 1.64 1.37 1ioiA1 LEU 26 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 1ioiA1 LEU 26 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1ioiA1 ASP 27 H -0.02 0.18 -0.33 -0.55 8.40 7.67 1ioiA1 ASP 27 HA -0.08 -0.06 0.52 -0.75 4.63 4.25 1ioiA1 ASP 27 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 1ioiA1 ASP 27 HB3 -0.02 0.09 0.17 -0.04 2.70 2.90 1ioiA1 GLY 28 H -0.22 0.56 0.47 -0.55 8.43 8.69 1ioiA1 GLY 28 HA2 -0.24 0.01 0.43 -0.51 4.01 3.70 1ioiA1 GLY 28 HA3 -0.11 0.01 0.47 -0.51 4.01 3.87 1ioiA1 ILE 29 H -0.12 0.33 -0.22 -0.55 8.25 7.69 1ioiA1 ILE 29 HA -0.07 0.10 0.64 -0.75 4.18 4.09 1ioiA1 ILE 29 HB -0.04 -0.06 0.07 -0.04 1.89 1.81 1ioiA1 ILE 29 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 1ioiA1 ILE 29 HG13 -0.07 0.32 -0.01 -0.04 1.21 1.41 1ioiA1 ILE 29 HG23 -0.04 0.03 -0.28 -0.04 0.93 0.60 1ioiA1 ILE 29 HD13 -0.05 -0.02 -0.37 -0.04 0.88 0.40 1ioiA1 LYS 30 H -0.05 0.22 0.19 -0.55 8.42 8.22 1ioiA1 LYS 30 HA -0.07 0.35 0.93 -0.75 4.32 4.78 1ioiA1 LYS 30 HB2 -0.04 -0.15 0.05 -0.04 1.87 1.68 1ioiA1 LYS 30 HB3 -0.04 0.32 -0.13 -0.04 1.79 1.90 1ioiA1 LYS 30 HG2 -0.08 0.04 -0.11 -0.04 1.46 1.27 1ioiA1 LYS 30 HG3 -0.08 -0.04 -0.33 -0.04 1.46 0.98 1ioiA1 LYS 30 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 1ioiA1 LYS 30 HD3 -0.04 -0.10 -0.06 -0.04 1.68 1.44 1ioiA1 LYS 30 HE2 -0.03 0.31 -0.14 -0.04 2.99 3.09 1ioiA1 LYS 30 HE3 -0.03 0.04 -0.20 -0.04 2.99 2.76 1ioiA1 ILE 31 H -0.04 0.54 -0.03 -0.55 8.25 8.17 1ioiA1 ILE 31 HA -0.02 0.06 0.76 -0.75 4.18 4.22 1ioiA1 ILE 31 HB -0.02 0.02 0.07 -0.04 1.89 1.91 1ioiA1 ILE 31 HG12 -0.04 -0.02 -0.38 -0.04 1.49 1.01 1ioiA1 ILE 31 HG13 -0.03 -0.02 -0.11 -0.04 1.21 1.01 1ioiA1 ILE 31 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1ioiA1 ILE 31 HD13 -0.03 0.03 -0.06 -0.04 0.88 0.79 1ioiA1 GLY 32 H -0.02 0.22 -0.11 -0.55 8.43 7.97 1ioiA1 GLY 32 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1ioiA1 GLY 32 HA3 -0.01 -0.02 0.50 -0.51 4.01 3.96 1ioiA1 ASP 33 H -0.01 0.10 0.18 -0.55 8.40 8.12 1ioiA1 ASP 33 HA -0.01 0.05 0.38 -0.75 4.63 4.29 1ioiA1 ASP 33 HB2 -0.00 0.07 0.03 -0.04 2.71 2.76 1ioiA1 ASP 33 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.70 1ioiA1 ALA 34 H -0.01 0.34 -0.24 -0.55 8.40 7.94 1ioiA1 ALA 34 HA 0.01 0.31 0.65 -0.75 4.34 4.55 1ioiA1 ALA 34 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.31 1ioiA1 GLN 35 H 0.03 0.55 0.31 -0.55 8.47 8.81 1ioiA1 GLN 35 HA -0.12 0.18 0.86 -0.75 4.36 4.52 1ioiA1 GLN 35 HB2 0.01 0.09 0.23 -0.04 2.15 2.44 1ioiA1 GLN 35 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.94 1ioiA1 GLN 35 HG2 -0.11 -0.00 0.02 -0.04 2.40 2.26 1ioiA1 GLN 35 HG3 -0.10 -0.06 0.02 -0.04 2.39 2.22 1ioiA1 GLN 35 HE21 -0.22 0.02 -0.09 -0.04 6.97 6.64 1ioiA1 GLN 35 HE22 -0.15 -0.05 -0.10 -0.04 7.69 7.35 1ioiA1 VAL 36 H -0.22 0.66 0.28 -0.55 8.24 8.41 1ioiA1 VAL 36 HA -0.02 0.20 0.98 -0.75 4.13 4.54 1ioiA1 VAL 36 HB -0.11 0.04 0.02 -0.04 2.12 2.04 1ioiA1 VAL 36 HG13 -0.04 -0.04 -0.23 -0.04 0.97 0.62 1ioiA1 VAL 36 HG23 -0.05 -0.01 -0.25 -0.04 0.95 0.60 1ioiA1 PHE 37 H 0.14 0.85 0.41 -0.55 8.34 9.19 1ioiA1 PHE 37 HA -0.03 0.04 0.94 -0.75 4.62 4.81 1ioiA1 PHE 37 HB2 -0.05 -0.06 0.10 -0.04 3.15 3.11 1ioiA1 PHE 37 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 1ioiA1 PHE 37 HD2 -0.03 0.11 -0.04 -0.04 7.28 7.27 1ioiA1 PHE 37 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 1ioiA1 PHE 37 HZ -0.03 0.04 -0.03 -0.04 7.32 7.26 1ioiA1 GLY 38 H 0.03 0.17 0.19 -0.55 8.43 8.27 1ioiA1 GLY 38 HA2 -0.01 0.26 0.95 -0.51 4.01 4.70 1ioiA1 GLY 38 HA3 -0.01 0.34 0.29 -0.51 4.01 4.12 1ioiA1 ARG 39 H -0.04 0.78 0.46 -0.55 8.46 9.11 1ioiA1 ARG 39 HA -0.01 0.12 0.84 -0.75 4.34 4.54 1ioiA1 ARG 39 HB2 -0.04 -0.02 0.04 -0.04 1.90 1.84 1ioiA1 ARG 39 HB3 -0.02 0.01 0.01 -0.04 1.80 1.76 1ioiA1 ARG 39 HG2 0.04 -0.04 -0.40 -0.04 1.67 1.22 1ioiA1 ARG 39 HG3 -0.01 -0.01 -0.09 -0.04 1.67 1.52 1ioiA1 ARG 39 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1ioiA1 ARG 39 HD3 0.03 0.12 -0.00 -0.04 3.22 3.33 1ioiA1 VAL 40 H -0.02 0.23 0.15 -0.55 8.24 8.05 1ioiA1 VAL 40 HA -0.07 0.20 0.85 -0.75 4.13 4.35 1ioiA1 VAL 40 HB 0.01 0.01 0.10 -0.04 2.12 2.19 1ioiA1 VAL 40 HG13 0.04 -0.02 -0.28 -0.04 0.97 0.67 1ioiA1 VAL 40 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1ioiA1 LEU 41 H -0.24 0.52 0.33 -0.55 8.37 8.43 1ioiA1 LEU 41 HA -0.04 0.16 0.71 -0.75 4.35 4.43 1ioiA1 LEU 41 HB2 -0.40 -0.07 0.02 -0.04 1.64 1.16 1ioiA1 LEU 41 HB3 -0.04 0.02 0.13 -0.04 1.64 1.71 1ioiA1 LEU 41 HG -0.26 0.01 -0.00 -0.04 1.64 1.35 1ioiA1 LEU 41 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.60 1ioiA1 LEU 41 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 1ioiA1 PRO 42 HA 0.10 0.08 0.70 -0.51 4.44 4.81 1ioiA1 PRO 42 HB2 0.04 -0.04 -0.07 -0.04 2.28 2.17 1ioiA1 PRO 42 HB3 0.05 0.11 0.07 -0.04 2.02 2.21 1ioiA1 PRO 42 HG2 0.06 -0.09 -0.08 -0.04 2.03 1.89 1ioiA1 PRO 42 HG3 0.05 0.09 -0.09 -0.04 2.03 2.03 1ioiA1 PRO 42 HD2 0.04 0.09 0.23 -0.04 3.68 3.99 1ioiA1 PRO 42 HD3 0.03 0.23 0.14 -0.04 3.65 4.01 1ioiA1 VAL 43 H 0.08 0.24 0.03 -0.55 8.24 8.04 1ioiA1 VAL 43 HA -0.18 0.12 0.70 -0.75 4.13 4.01 1ioiA1 VAL 43 HB 0.03 0.04 0.21 -0.04 2.12 2.36 1ioiA1 VAL 43 HG13 -0.42 -0.05 0.12 -0.04 0.97 0.58 1ioiA1 VAL 43 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 1ioiA1 VAL 44 H -0.13 0.56 -0.45 -0.55 8.24 7.67 1ioiA1 VAL 44 HA -0.16 -0.03 0.70 -0.75 4.13 3.88 1ioiA1 VAL 44 HB 0.00 -0.05 -0.01 -0.04 2.12 2.02 1ioiA1 VAL 44 HG13 0.02 0.08 0.01 -0.04 0.97 1.03 1ioiA1 VAL 44 HG23 0.01 -0.02 -0.25 -0.04 0.95 0.65 1ioiA1 PHE 45 H -0.33 0.12 0.10 -0.55 8.34 7.68 1ioiA1 PHE 45 HA -0.53 0.05 0.54 -0.75 4.62 3.94 1ioiA1 PHE 45 HB2 -0.16 0.02 0.09 -0.04 3.15 3.06 1ioiA1 PHE 45 HB3 -0.27 0.11 0.03 -0.04 3.06 2.89 1ioiA1 PHE 45 HD2 -0.72 0.04 0.06 -0.04 7.28 6.61 1ioiA1 PHE 45 HE2 -0.18 0.08 -0.01 -0.04 7.38 7.23 1ioiA1 PHE 45 HZ -0.03 0.01 0.13 -0.04 7.32 7.38 1ioiA1 GLY 46 H 0.34 0.17 0.07 -0.55 8.43 8.47 1ioiA1 GLY 46 HA2 0.21 0.12 0.37 -0.51 4.01 4.20 1ioiA1 GLY 46 HA3 0.12 0.21 0.62 -0.51 4.01 4.45 1ioiA1 LYS 47 H 0.08 0.42 -0.16 -0.55 8.42 8.21 1ioiA1 LYS 47 HA 0.07 0.07 0.37 -0.75 4.32 4.07 1ioiA1 LYS 47 HB2 0.05 0.06 0.08 -0.04 1.87 2.02 1ioiA1 LYS 47 HB3 0.05 0.01 0.01 -0.04 1.79 1.82 1ioiA1 LYS 47 HG2 0.05 -0.04 0.11 -0.04 1.46 1.53 1ioiA1 LYS 47 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 1ioiA1 LYS 47 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1ioiA1 LYS 47 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1ioiA1 LYS 47 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1ioiA1 LYS 47 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 1ioiA1 ALA 48 H 0.12 0.61 -0.11 -0.55 8.40 8.48 1ioiA1 ALA 48 HA 0.10 0.06 0.43 -0.75 4.34 4.17 1ioiA1 ALA 48 HB3 0.25 0.01 0.08 -0.04 1.41 1.71 1ioiA1 LYS 49 H 0.27 0.12 -0.32 -0.55 8.42 7.94 1ioiA1 LYS 49 HA -0.03 0.05 0.33 -0.75 4.32 3.92 1ioiA1 LYS 49 HB2 0.05 -0.13 0.09 -0.04 1.87 1.84 1ioiA1 LYS 49 HB3 0.12 0.18 0.13 -0.04 1.79 2.18 1ioiA1 LYS 49 HG2 0.00 0.03 -0.20 -0.04 1.46 1.24 1ioiA1 LYS 49 HG3 -0.12 -0.02 0.00 -0.04 1.46 1.29 1ioiA1 LYS 49 HD2 0.01 0.06 -0.05 -0.04 1.69 1.67 1ioiA1 LYS 49 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1ioiA1 LYS 49 HE2 0.06 0.03 -0.02 -0.04 2.99 3.02 1ioiA1 LYS 49 HE3 0.09 -0.03 0.01 -0.04 2.99 3.02 1ioiA1 GLU 50 H 0.09 0.42 -0.08 -0.55 8.60 8.48 1ioiA1 GLU 50 HA 0.04 0.07 0.45 -0.75 4.29 4.09 1ioiA1 GLU 50 HB2 0.07 0.08 0.10 -0.04 2.09 2.29 1ioiA1 GLU 50 HB3 0.05 0.05 0.23 -0.04 1.99 2.29 1ioiA1 GLU 50 HG2 0.03 -0.00 -0.00 -0.04 2.34 2.33 1ioiA1 GLU 50 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1ioiA1 VAL 51 H 0.04 0.55 0.09 -0.55 8.24 8.37 1ioiA1 VAL 51 HA 0.02 0.02 0.44 -0.75 4.13 3.85 1ioiA1 VAL 51 HB 0.03 0.05 0.19 -0.04 2.12 2.36 1ioiA1 VAL 51 HG13 0.00 -0.00 -0.01 -0.04 0.97 0.92 1ioiA1 VAL 51 HG23 0.03 0.02 0.10 -0.04 0.95 1.06 1ioiA1 LEU 52 H 0.02 0.51 -0.29 -0.55 8.37 8.07 1ioiA1 LEU 52 HA -0.02 -0.01 0.38 -0.75 4.35 3.94 1ioiA1 LEU 52 HB2 0.00 -0.04 0.10 -0.04 1.64 1.66 1ioiA1 LEU 52 HB3 -0.02 0.07 0.17 -0.04 1.64 1.82 1ioiA1 LEU 52 HG -0.05 -0.09 -0.02 -0.04 1.64 1.43 1ioiA1 LEU 52 HD13 -0.10 -0.01 -0.18 -0.04 0.93 0.61 1ioiA1 LEU 52 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1ioiA1 GLU 53 H 0.00 0.52 -0.15 -0.55 8.60 8.43 1ioiA1 GLU 53 HA -0.03 0.06 0.49 -0.75 4.29 4.05 1ioiA1 GLU 53 HB2 0.03 0.10 0.22 -0.04 2.09 2.40 1ioiA1 GLU 53 HB3 0.06 -0.03 0.05 -0.04 1.99 2.04 1ioiA1 GLU 53 HG2 0.13 0.02 0.01 -0.04 2.34 2.46 1ioiA1 GLU 53 HG3 0.00 -0.05 -0.05 -0.04 2.34 2.20 1ioiA1 LYS 54 H 0.01 0.58 0.05 -0.55 8.42 8.51 1ioiA1 LYS 54 HA 0.02 0.03 0.41 -0.75 4.32 4.03 1ioiA1 LYS 54 HB2 0.01 0.11 0.17 -0.04 1.87 2.12 1ioiA1 LYS 54 HB3 0.00 -0.02 -0.02 -0.04 1.79 1.71 1ioiA1 LYS 54 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 1ioiA1 LYS 54 HG3 0.02 0.01 0.05 -0.04 1.46 1.50 1ioiA1 LYS 54 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1ioiA1 LYS 54 HD3 0.02 -0.01 -0.20 -0.04 1.68 1.45 1ioiA1 LYS 54 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 1ioiA1 LYS 54 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1ioiA1 THR 55 H -0.02 0.48 -0.13 -0.55 8.28 8.07 1ioiA1 THR 55 HA -0.05 -0.01 0.40 -0.75 4.39 3.98 1ioiA1 THR 55 HB -0.04 0.10 0.12 -0.04 4.32 4.46 1ioiA1 THR 55 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.97 1ioiA1 LEU 56 H -0.08 0.53 -0.10 -0.55 8.37 8.17 1ioiA1 LEU 56 HA -0.07 -0.01 0.48 -0.75 4.35 4.00 1ioiA1 LEU 56 HB2 -0.35 0.12 0.15 -0.04 1.64 1.51 1ioiA1 LEU 56 HB3 -0.49 0.05 -0.04 -0.04 1.64 1.12 1ioiA1 LEU 56 HG -0.14 -0.01 0.06 -0.04 1.64 1.50 1ioiA1 LEU 56 HD13 -0.51 -0.02 -0.04 -0.04 0.93 0.32 1ioiA1 LEU 56 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 1ioiA1 GLU 57 H 0.03 0.44 -0.23 -0.55 8.60 8.29 1ioiA1 GLU 57 HA 0.22 0.06 0.42 -0.75 4.29 4.23 1ioiA1 GLU 57 HB2 0.08 0.17 0.19 -0.04 2.09 2.49 1ioiA1 GLU 57 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1ioiA1 GLU 57 HG2 0.06 -0.09 -0.02 -0.04 2.34 2.25 1ioiA1 GLU 57 HG3 0.07 -0.01 -0.02 -0.04 2.34 2.34 1ioiA1 GLU 58 H -0.02 0.61 0.05 -0.55 8.60 8.70 1ioiA1 GLU 58 HA -0.05 0.02 0.47 -0.75 4.29 3.98 1ioiA1 GLU 58 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.03 1ioiA1 GLU 58 HB3 -0.04 0.08 0.17 -0.04 1.99 2.15 1ioiA1 GLU 58 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 1ioiA1 GLU 58 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.16 1ioiA1 ILE 59 H -0.14 0.65 0.02 -0.55 8.25 8.23 1ioiA1 ILE 59 HA -0.33 0.06 0.56 -0.75 4.18 3.71 1ioiA1 ILE 59 HB -0.29 0.07 0.04 -0.04 1.89 1.68 1ioiA1 ILE 59 HG12 -0.92 -0.00 -0.04 -0.04 1.49 0.48 1ioiA1 ILE 59 HG13 -0.29 -0.05 -0.07 -0.04 1.21 0.75 1ioiA1 ILE 59 HG23 -0.77 -0.02 -0.19 -0.04 0.93 -0.10 1ioiA1 ILE 59 HD13 -0.26 -0.03 -0.07 -0.04 0.88 0.48 1ioiA1 LYS 60 H -0.08 0.35 -0.24 -0.55 8.42 7.89 1ioiA1 LYS 60 HA -0.02 0.14 0.32 -0.75 4.32 4.00 1ioiA1 LYS 60 HB2 -0.30 0.03 0.00 -0.04 1.87 1.56 1ioiA1 LYS 60 HB3 -0.77 -0.08 0.12 -0.04 1.79 1.01 1ioiA1 LYS 60 HG2 -0.38 0.02 0.09 -0.04 1.46 1.16 1ioiA1 LYS 60 HG3 -0.20 0.18 -0.20 -0.04 1.46 1.20 1ioiA1 LYS 60 HD2 -0.31 -0.08 -0.01 -0.04 1.69 1.25 1ioiA1 LYS 60 HD3 -0.52 -0.06 0.01 -0.04 1.68 1.07 1ioiA1 LYS 60 HE2 -0.10 0.20 0.04 -0.04 2.99 3.10 1ioiA1 LYS 60 HE3 -0.11 -0.13 0.00 -0.04 2.99 2.71 1ioiA1 PRO 61 HA -0.05 0.05 0.23 -0.51 4.44 4.15 1ioiA1 PRO 61 HB2 -0.02 0.11 -0.08 -0.04 2.28 2.26 1ioiA1 PRO 61 HB3 -0.11 -0.02 -0.19 -0.04 2.02 1.66 1ioiA1 PRO 61 HG2 0.00 0.00 -0.11 -0.04 2.03 1.88 1ioiA1 PRO 61 HG3 -0.06 -0.07 -0.03 -0.04 2.03 1.83 1ioiA1 PRO 61 HD2 0.09 0.14 0.08 -0.04 3.68 3.95 1ioiA1 PRO 61 HD3 -0.10 0.03 -0.03 -0.04 3.65 3.52 1ioiA1 ASP 62 H 0.01 0.41 0.37 -0.55 8.40 8.64 1ioiA1 ASP 62 HA 0.04 0.15 0.86 -0.75 4.63 4.92 1ioiA1 ASP 62 HB2 0.01 0.04 0.21 -0.04 2.71 2.94 1ioiA1 ASP 62 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 1ioiA1 ILE 63 H 0.01 0.40 0.20 -0.55 8.25 8.31 1ioiA1 ILE 63 HA 0.00 0.13 0.77 -0.75 4.18 4.32 1ioiA1 ILE 63 HB -0.00 0.01 0.10 -0.04 1.89 1.96 1ioiA1 ILE 63 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 1ioiA1 ILE 63 HG13 0.00 -0.00 -0.46 -0.04 1.21 0.70 1ioiA1 ILE 63 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1ioiA1 ILE 63 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 1ioiA1 ALA 64 H -0.00 0.70 0.16 -0.55 8.40 8.71 1ioiA1 ALA 64 HA -0.10 0.19 0.70 -0.75 4.34 4.38 1ioiA1 ALA 64 HB3 0.03 -0.00 0.07 -0.04 1.41 1.47 1ioiA1 ILE 65 H -0.26 0.67 0.06 -0.55 8.25 8.17 1ioiA1 ILE 65 HA -0.12 0.13 0.68 -0.75 4.18 4.12 1ioiA1 ILE 65 HB -0.14 0.05 0.13 -0.04 1.89 1.88 1ioiA1 ILE 65 HG12 -0.07 0.03 -0.30 -0.04 1.49 1.12 1ioiA1 ILE 65 HG13 -0.07 -0.04 -0.16 -0.04 1.21 0.90 1ioiA1 ILE 65 HG23 -0.14 -0.02 -0.18 -0.04 0.93 0.55 1ioiA1 ILE 65 HD13 -0.04 0.19 -0.18 -0.04 0.88 0.81 1ioiA1 HIS 66 H -0.15 0.75 0.27 -0.55 8.41 8.73 1ioiA1 HIS 66 HA -0.31 0.07 0.92 -0.75 4.63 4.55 1ioiA1 HIS 66 HB2 -0.23 0.02 0.10 -0.04 3.26 3.10 1ioiA1 HIS 66 HB3 -0.18 -0.05 -0.02 -0.04 3.20 2.91 1ioiA1 HIS 66 HD2 -0.04 0.16 -0.13 -0.04 6.97 6.91 1ioiA1 HIS 66 HE1 -0.08 0.05 -0.10 -0.04 7.75 7.56 1ioiA1 VAL 67 H -0.35 0.38 0.20 -0.55 8.24 7.92 1ioiA1 VAL 67 HA -0.52 0.32 1.04 -0.75 4.13 4.22 1ioiA1 VAL 67 HB -0.10 0.00 0.13 -0.04 2.12 2.11 1ioiA1 VAL 67 HG13 -0.07 -0.03 -0.04 -0.04 0.97 0.80 1ioiA1 VAL 67 HG23 -0.19 0.04 -0.20 -0.04 0.95 0.56 1ioiA1 GLY 68 H 0.07 0.77 0.44 -0.55 8.43 9.16 1ioiA1 GLY 68 HA2 0.42 -0.04 0.69 -0.51 4.01 4.57 1ioiA1 GLY 68 HA3 0.51 0.02 0.28 -0.51 4.01 4.32 1ioiA1 LEU 69 H 0.30 0.08 0.17 -0.55 8.37 8.37 1ioiA1 LEU 69 HA 0.18 0.24 0.58 -0.75 4.35 4.60 1ioiA1 LEU 69 HB2 0.35 -0.12 0.20 -0.04 1.64 2.03 1ioiA1 LEU 69 HB3 0.42 0.01 0.17 -0.04 1.64 2.20 1ioiA1 LEU 69 HG 0.18 -0.08 0.08 -0.04 1.64 1.78 1ioiA1 LEU 69 HD13 0.10 0.00 0.10 -0.04 0.93 1.09 1ioiA1 LEU 69 HD23 -0.10 0.05 -0.16 -0.04 0.89 0.64 1ioiA1 ALA 70 H 0.08 0.79 0.18 -0.55 8.40 8.90 1ioiA1 ALA 70 HA -0.15 0.12 0.67 -0.75 4.34 4.23 1ioiA1 ALA 70 HB3 -0.28 -0.00 0.02 -0.04 1.41 1.10 1ioiA1 PRO 71 HA -0.98 -0.00 0.37 -0.51 4.44 3.31 1ioiA1 PRO 71 HB2 -0.13 0.04 0.07 -0.04 2.28 2.22 1ioiA1 PRO 71 HB3 -0.54 0.05 0.07 -0.04 2.02 1.55 1ioiA1 PRO 71 HG2 -0.02 0.04 0.03 -0.04 2.03 2.04 1ioiA1 PRO 71 HG3 -0.27 -0.00 0.01 -0.04 2.03 1.73 1ioiA1 PRO 71 HD2 -0.06 0.09 0.07 -0.04 3.68 3.73 1ioiA1 PRO 71 HD3 0.02 0.26 -0.34 -0.04 3.65 3.55 1ioiA1 GLY 72 H -0.02 0.22 0.21 -0.55 8.43 8.29 1ioiA1 GLY 72 HA2 0.10 -0.02 0.39 -0.51 4.01 3.97 1ioiA1 GLY 72 HA3 0.03 0.13 0.62 -0.51 4.01 4.28 1ioiA1 ARG 73 H -0.03 0.43 -0.37 -0.55 8.46 7.93 1ioiA1 ARG 73 HA 0.07 -0.00 0.65 -0.75 4.34 4.31 1ioiA1 ARG 73 HB2 -0.00 0.40 0.11 -0.04 1.90 2.36 1ioiA1 ARG 73 HB3 0.09 0.05 -0.04 -0.04 1.80 1.85 1ioiA1 ARG 73 HG2 0.17 0.01 -0.02 -0.04 1.67 1.79 1ioiA1 ARG 73 HG3 0.15 -0.02 0.03 -0.04 1.67 1.79 1ioiA1 ARG 73 HD2 -0.00 0.01 -0.08 -0.04 3.22 3.10 1ioiA1 ARG 73 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 1ioiA1 SER 74 H 0.10 0.11 0.10 -0.55 8.46 8.22 1ioiA1 SER 74 HA 0.08 0.17 0.72 -0.75 4.49 4.71 1ioiA1 SER 74 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1ioiA1 SER 74 HB3 0.04 0.05 0.03 -0.04 3.93 4.02 1ioiA1 ALA 75 H 0.21 0.16 -0.07 -0.55 8.40 8.15 1ioiA1 ALA 75 HA 0.12 0.17 0.53 -0.75 4.34 4.40 1ioiA1 ALA 75 HB3 0.30 0.04 -0.33 -0.04 1.41 1.38 1ioiA1 ILE 76 H 0.09 0.50 0.18 -0.55 8.25 8.47 1ioiA1 ILE 76 HA 0.03 0.23 0.75 -0.75 4.18 4.44 1ioiA1 ILE 76 HB 0.04 0.11 0.16 -0.04 1.89 2.16 1ioiA1 ILE 76 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 1ioiA1 ILE 76 HG13 0.05 -0.03 0.04 -0.04 1.21 1.22 1ioiA1 ILE 76 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1ioiA1 ILE 76 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1ioiA1 SER 77 H -0.03 0.69 0.29 -0.55 8.46 8.87 1ioiA1 SER 77 HA -0.63 0.32 0.86 -0.75 4.49 4.28 1ioiA1 SER 77 HB2 -0.25 -0.09 0.03 -0.04 3.95 3.60 1ioiA1 SER 77 HB3 -0.74 0.02 -0.04 -0.04 3.93 3.13 1ioiA1 ILE 78 H -0.18 0.81 0.27 -0.55 8.25 8.59 1ioiA1 ILE 78 HA 0.01 0.18 1.00 -0.75 4.18 4.62 1ioiA1 ILE 78 HB -0.03 -0.03 0.06 -0.04 1.89 1.85 1ioiA1 ILE 78 HG12 -0.02 0.01 -0.09 -0.04 1.49 1.35 1ioiA1 ILE 78 HG13 -0.05 -0.00 -0.18 -0.04 1.21 0.94 1ioiA1 ILE 78 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1ioiA1 ILE 78 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1ioiA1 GLU 79 H 0.11 0.49 0.12 -0.55 8.60 8.78 1ioiA1 GLU 79 HA 0.09 0.12 0.56 -0.75 4.29 4.31 1ioiA1 GLU 79 HB2 0.20 -0.00 0.13 -0.04 2.09 2.37 1ioiA1 GLU 79 HB3 0.13 -0.02 -0.16 -0.04 1.99 1.90 1ioiA1 GLU 79 HG2 0.26 0.03 -0.21 -0.04 2.34 2.38 1ioiA1 GLU 79 HG3 0.08 -0.05 -0.15 -0.04 2.34 2.18 1ioiA1 ARG 80 H 0.11 0.68 0.34 -0.55 8.46 9.04 1ioiA1 ARG 80 HA 0.15 0.13 0.87 -0.75 4.34 4.73 1ioiA1 ARG 80 HB2 0.11 0.02 0.10 -0.04 1.90 2.08 1ioiA1 ARG 80 HB3 0.16 -0.00 0.18 -0.04 1.80 2.10 1ioiA1 ARG 80 HG2 0.40 -0.01 -0.05 -0.04 1.67 1.97 1ioiA1 ARG 80 HG3 0.09 0.01 0.12 -0.04 1.67 1.85 1ioiA1 ARG 80 HD2 0.10 0.01 -0.04 -0.04 3.22 3.25 1ioiA1 ARG 80 HD3 0.17 -0.00 -0.02 -0.04 3.22 3.32 1ioiA1 ILE 81 H 0.12 0.10 -0.01 -0.55 8.25 7.91 1ioiA1 ILE 81 HA 0.13 0.38 1.32 -0.75 4.18 5.26 1ioiA1 ILE 81 HB -0.01 -0.03 -0.27 -0.04 1.89 1.53 1ioiA1 ILE 81 HG12 0.18 -0.06 -0.14 -0.04 1.49 1.43 1ioiA1 ILE 81 HG13 0.08 -0.05 -0.01 -0.04 1.21 1.19 1ioiA1 ILE 81 HG23 -0.34 0.03 -0.21 -0.04 0.93 0.37 1ioiA1 ILE 81 HD13 0.03 0.00 -0.03 -0.04 0.88 0.85 1ioiA1 ALA 82 H 0.12 0.76 0.24 -0.55 8.40 8.97 1ioiA1 ALA 82 HA 0.09 0.07 0.88 -0.75 4.34 4.62 1ioiA1 ALA 82 HB3 0.22 0.02 -0.10 -0.04 1.41 1.51 1ioiA1 VAL 83 H 0.03 0.18 0.14 -0.55 8.24 8.04 1ioiA1 VAL 83 HA -0.06 0.32 1.04 -0.75 4.13 4.68 1ioiA1 VAL 83 HB -0.10 0.07 0.02 -0.04 2.12 2.06 1ioiA1 VAL 83 HG13 -0.04 -0.00 -0.24 -0.04 0.97 0.64 1ioiA1 VAL 83 HG23 -0.05 -0.02 -0.09 -0.04 0.95 0.74 1ioiA1 ASN 84 H -0.31 0.85 0.30 -0.55 8.53 8.82 1ioiA1 ASN 84 HA -1.00 -0.06 0.39 -0.75 4.76 3.33 1ioiA1 ASN 84 HB2 -0.52 0.39 0.17 -0.04 2.88 2.88 1ioiA1 ASN 84 HB3 -0.28 -0.06 0.26 -0.04 2.79 2.67 1ioiA1 ASN 84 HD21 -0.09 0.45 0.05 -0.04 7.03 7.41 1ioiA1 ASN 84 HD22 -0.13 0.25 -0.27 -0.04 7.74 7.55 1ioiA1 ALA 85 H -0.20 0.51 0.23 -0.55 8.40 8.39 1ioiA1 ALA 85 HA -0.11 0.35 0.77 -0.75 4.34 4.60 1ioiA1 ALA 85 HB3 -0.08 0.01 -0.22 -0.04 1.41 1.07 1ioiA1 ILE 86 H -0.09 0.71 0.27 -0.55 8.25 8.59 1ioiA1 ILE 86 HA -0.01 0.21 0.92 -0.75 4.18 4.55 1ioiA1 ILE 86 HB -0.25 -0.05 0.03 -0.04 1.89 1.58 1ioiA1 ILE 86 HG12 -0.74 -0.08 -0.06 -0.04 1.49 0.57 1ioiA1 ILE 86 HG13 -0.09 -0.02 -0.10 -0.04 1.21 0.96 1ioiA1 ILE 86 HG23 -0.48 0.00 0.06 -0.04 0.93 0.48 1ioiA1 ILE 86 HD13 -0.01 -0.01 -0.34 -0.04 0.88 0.48 1ioiA1 ASP 87 H 0.02 0.55 0.00 -0.55 8.40 8.42 1ioiA1 ASP 87 HA -0.05 -0.03 0.58 -0.75 4.63 4.38 1ioiA1 ASP 87 HB2 -0.03 0.08 -0.01 -0.04 2.71 2.70 1ioiA1 ASP 87 HB3 -0.01 -0.04 0.15 -0.04 2.70 2.76 1ioiA1 ALA 88 H -0.01 0.59 0.15 -0.55 8.40 8.58 1ioiA1 ALA 88 HA 0.19 -0.04 0.65 -0.75 4.34 4.39 1ioiA1 ALA 88 HB3 0.35 0.01 0.25 -0.04 1.41 1.99 1ioiA1 ARG 89 H -0.08 0.04 0.22 -0.55 8.46 8.09 1ioiA1 ARG 89 HA -0.03 0.13 0.62 -0.75 4.34 4.31 1ioiA1 ARG 89 HB2 -0.06 0.00 0.12 -0.04 1.90 1.92 1ioiA1 ARG 89 HB3 -0.12 -0.09 0.10 -0.04 1.80 1.65 1ioiA1 ARG 89 HG2 -0.03 0.03 0.03 -0.04 1.67 1.65 1ioiA1 ARG 89 HG3 -0.04 -0.01 0.00 -0.04 1.67 1.58 1ioiA1 ARG 89 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.12 1ioiA1 ARG 89 HD3 -0.05 -0.03 -0.13 -0.04 3.22 2.96 1ioiA1 ILE 90 H -0.24 0.00 0.10 -0.55 8.25 7.56 1ioiA1 ILE 90 HA -0.02 0.27 0.85 -0.75 4.18 4.53 1ioiA1 ILE 90 HB -0.04 0.11 0.11 -0.04 1.89 2.03 1ioiA1 ILE 90 HG12 -0.61 -0.02 -0.10 -0.04 1.49 0.72 1ioiA1 ILE 90 HG13 -0.21 0.03 0.03 -0.04 1.21 1.02 1ioiA1 ILE 90 HG23 -0.06 0.01 -0.05 -0.04 0.93 0.78 1ioiA1 ILE 90 HD13 -0.49 0.02 0.11 -0.04 0.88 0.48 1ioiA1 PRO 91 HA 0.22 0.13 0.47 -0.51 4.44 4.75 1ioiA1 PRO 91 HB2 0.10 -0.02 -0.25 -0.04 2.28 2.07 1ioiA1 PRO 91 HB3 0.08 0.10 -0.22 -0.04 2.02 1.95 1ioiA1 PRO 91 HG2 0.08 -0.02 0.05 -0.04 2.03 2.09 1ioiA1 PRO 91 HG3 0.05 0.09 0.02 -0.04 2.03 2.15 1ioiA1 PRO 91 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 1ioiA1 PRO 91 HD3 0.04 0.22 0.06 -0.04 3.65 3.92 1ioiA1 ASP 92 H 0.28 0.57 0.22 -0.55 8.40 8.93 1ioiA1 ASP 92 HA -0.02 0.06 0.59 -0.75 4.63 4.51 1ioiA1 ASP 92 HB2 -0.44 0.03 -0.05 -0.04 2.71 2.21 1ioiA1 ASP 92 HB3 -0.50 0.07 0.20 -0.04 2.70 2.43 1ioiA1 ASN 93 H -0.04 0.80 0.41 -0.55 8.53 9.16 1ioiA1 ASN 93 HA 0.07 0.07 0.19 -0.75 4.76 4.34 1ioiA1 ASN 93 HB2 0.02 0.06 0.16 -0.04 2.88 3.09 1ioiA1 ASN 93 HB3 0.05 0.04 0.16 -0.04 2.79 2.99 1ioiA1 ASN 93 HD21 0.17 0.25 0.10 -0.04 7.03 7.51 1ioiA1 ASN 93 HD22 0.09 -0.18 0.09 -0.04 7.74 7.69 1ioiA1 GLU 94 H 0.03 -0.06 -0.47 -0.55 8.60 7.56 1ioiA1 GLU 94 HA 0.04 0.27 0.97 -0.75 4.29 4.82 1ioiA1 GLU 94 HB2 0.03 -0.13 0.08 -0.04 2.09 2.02 1ioiA1 GLU 94 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 1ioiA1 GLU 94 HG2 0.03 0.05 0.12 -0.04 2.34 2.50 1ioiA1 GLU 94 HG3 0.03 0.08 0.01 -0.04 2.34 2.41 1ioiA1 GLY 95 H 0.06 0.53 0.03 -0.55 8.43 8.51 1ioiA1 GLY 95 HA2 0.05 0.04 0.27 -0.51 4.01 3.87 1ioiA1 GLY 95 HA3 0.04 0.24 0.88 -0.51 4.01 4.66 1ioiA1 LYS 96 H 0.10 -0.04 -0.02 -0.55 8.42 7.90 1ioiA1 LYS 96 HA 0.06 0.23 0.63 -0.75 4.32 4.49 1ioiA1 LYS 96 HB2 0.20 -0.19 0.17 -0.04 1.87 2.02 1ioiA1 LYS 96 HB3 0.06 0.10 -0.03 -0.04 1.79 1.88 1ioiA1 LYS 96 HG2 0.05 0.13 -0.14 -0.04 1.46 1.46 1ioiA1 LYS 96 HG3 0.07 -0.09 -0.09 -0.04 1.46 1.31 1ioiA1 LYS 96 HD2 0.04 0.06 -0.05 -0.04 1.69 1.70 1ioiA1 LYS 96 HD3 0.05 0.06 -0.04 -0.04 1.68 1.71 1ioiA1 LYS 96 HE2 0.17 -0.15 0.01 -0.04 2.99 2.98 1ioiA1 LYS 96 HE3 0.08 0.05 -0.07 -0.04 2.99 3.01 1ioiA1 LYS 97 H 0.05 0.35 0.23 -0.55 8.42 8.50 1ioiA1 LYS 97 HA 0.16 0.10 0.68 -0.75 4.32 4.51 1ioiA1 LYS 97 HB2 0.06 0.01 -0.02 -0.04 1.87 1.88 1ioiA1 LYS 97 HB3 0.02 0.00 0.08 -0.04 1.79 1.86 1ioiA1 LYS 97 HG2 0.04 0.13 -0.21 -0.04 1.46 1.38 1ioiA1 LYS 97 HG3 0.06 -0.09 -0.72 -0.04 1.46 0.67 1ioiA1 LYS 97 HD2 0.01 -0.09 -0.08 -0.04 1.69 1.49 1ioiA1 LYS 97 HD3 0.01 0.13 -0.06 -0.04 1.68 1.71 1ioiA1 LYS 97 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 1ioiA1 LYS 97 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1ioiA1 ILE 98 H -0.06 0.12 0.09 -0.55 8.25 7.85 1ioiA1 ILE 98 HA -0.12 0.24 0.94 -0.75 4.18 4.49 1ioiA1 ILE 98 HB -0.72 -0.11 0.08 -0.04 1.89 1.10 1ioiA1 ILE 98 HG12 -0.19 0.12 -0.13 -0.04 1.49 1.25 1ioiA1 ILE 98 HG13 -0.20 -0.12 -0.63 -0.04 1.21 0.22 1ioiA1 ILE 98 HG23 -0.27 0.02 -0.25 -0.04 0.93 0.39 1ioiA1 ILE 98 HD13 -0.64 -0.01 -0.08 -0.04 0.88 0.11 1ioiA1 GLU 99 H -0.07 0.27 0.07 -0.55 8.60 8.32 1ioiA1 GLU 99 HA -0.05 0.00 0.74 -0.75 4.29 4.23 1ioiA1 GLU 99 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 1ioiA1 GLU 99 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1ioiA1 GLU 99 HG2 -0.03 -0.04 -0.14 -0.04 2.34 2.09 1ioiA1 GLU 99 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 1ioiA1 ASP 100 H -0.06 0.09 0.33 -0.55 8.40 8.22 1ioiA1 ASP 100 HA -0.06 0.12 0.45 -0.75 4.63 4.39 1ioiA1 ASP 100 HB2 -0.04 0.02 -0.27 -0.04 2.71 2.38 1ioiA1 ASP 100 HB3 -0.04 0.02 0.19 -0.04 2.70 2.82 1ioiA1 GLU 101 H -0.10 0.34 0.10 -0.55 8.60 8.39 1ioiA1 GLU 101 HA -0.07 0.23 0.83 -0.75 4.29 4.53 1ioiA1 GLU 101 HB2 -0.13 -0.09 -0.17 -0.04 2.09 1.66 1ioiA1 GLU 101 HB3 -0.12 -0.04 -0.10 -0.04 1.99 1.69 1ioiA1 GLU 101 HG2 -0.09 -0.08 -0.03 -0.04 2.34 2.10 1ioiA1 GLU 101 HG3 -0.06 0.13 0.08 -0.04 2.34 2.44 1ioiA1 PRO 102 HA -0.12 0.30 0.52 -0.51 4.44 4.63 1ioiA1 PRO 102 HB2 -0.09 -0.01 -0.32 -0.04 2.28 1.83 1ioiA1 PRO 102 HB3 -0.09 0.07 0.04 -0.04 2.02 2.01 1ioiA1 PRO 102 HG2 -0.04 0.04 -0.09 -0.04 2.03 1.90 1ioiA1 PRO 102 HG3 -0.05 0.02 0.03 -0.04 2.03 1.98 1ioiA1 PRO 102 HD2 -0.05 0.06 0.21 -0.04 3.68 3.86 1ioiA1 PRO 102 HD3 -0.05 0.17 0.16 -0.04 3.65 3.88 1ioiA1 ILE 103 H -0.21 0.14 -0.28 -0.55 8.25 7.35 1ioiA1 ILE 103 HA 0.06 0.07 0.46 -0.75 4.18 4.01 1ioiA1 ILE 103 HB -0.35 -0.01 0.03 -0.04 1.89 1.52 1ioiA1 ILE 103 HG12 0.22 -0.06 -0.15 -0.04 1.49 1.47 1ioiA1 ILE 103 HG13 -0.10 -0.06 -0.23 -0.04 1.21 0.78 1ioiA1 ILE 103 HG23 0.08 0.00 -0.12 -0.04 0.93 0.85 1ioiA1 ILE 103 HD13 -0.10 0.05 -0.01 -0.04 0.88 0.78 1ioiA1 VAL 104 H -0.08 0.14 -0.08 -0.55 8.24 7.68 1ioiA1 VAL 104 HA 0.02 0.28 0.87 -0.75 4.13 4.54 1ioiA1 VAL 104 HB -0.05 -0.03 0.05 -0.04 2.12 2.05 1ioiA1 VAL 104 HG13 0.04 0.05 -0.11 -0.04 0.97 0.91 1ioiA1 VAL 104 HG23 0.06 -0.00 -0.16 -0.04 0.95 0.80 1ioiA1 PRO 105 HA -0.03 0.01 0.50 -0.51 4.44 4.41 1ioiA1 PRO 105 HB2 -0.00 0.02 0.08 -0.04 2.28 2.34 1ioiA1 PRO 105 HB3 -0.01 0.03 0.06 -0.04 2.02 2.05 1ioiA1 PRO 105 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1ioiA1 PRO 105 HG3 -0.02 0.05 -0.05 -0.04 2.03 1.97 1ioiA1 PRO 105 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 1ioiA1 PRO 105 HD3 0.00 0.44 -0.21 -0.04 3.65 3.84 1ioiA1 GLY 106 H -0.03 0.16 0.15 -0.55 8.43 8.17 1ioiA1 GLY 106 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 1ioiA1 GLY 106 HA3 0.00 0.12 0.50 -0.51 4.01 4.12 1ioiA1 ALA 107 H -0.02 0.35 -0.66 -0.55 8.40 7.53 1ioiA1 ALA 107 HA 0.04 0.09 0.40 -0.75 4.34 4.11 1ioiA1 ALA 107 HB3 -0.12 0.00 -0.01 -0.04 1.41 1.24 1ioiA1 PRO 108 HA -0.10 -0.00 0.43 -0.51 4.44 4.25 1ioiA1 PRO 108 HB2 -0.58 0.07 -0.10 -0.04 2.28 1.63 1ioiA1 PRO 108 HB3 -0.22 -0.01 0.13 -0.04 2.02 1.88 1ioiA1 PRO 108 HG2 -0.25 0.07 0.03 -0.04 2.03 1.84 1ioiA1 PRO 108 HG3 -0.06 0.05 0.09 -0.04 2.03 2.06 1ioiA1 PRO 108 HD2 -0.05 0.07 0.06 -0.04 3.68 3.72 1ioiA1 PRO 108 HD3 0.08 0.15 0.19 -0.04 3.65 4.03 1ioiA1 THR 109 H -0.12 0.11 0.17 -0.55 8.28 7.89 1ioiA1 THR 109 HA -0.13 0.06 0.46 -0.75 4.39 4.03 1ioiA1 THR 109 HB -0.11 -0.01 0.14 -0.04 4.32 4.30 1ioiA1 THR 109 HG23 -0.08 -0.00 -0.01 -0.04 1.22 1.08 1ioiA1 ALA 110 H -0.20 0.18 -0.03 -0.55 8.40 7.81 1ioiA1 ALA 110 HA -0.01 0.23 0.94 -0.75 4.34 4.74 1ioiA1 ALA 110 HB3 -0.20 -0.01 -0.15 -0.04 1.41 1.01 1ioiA1 TYR 111 H 0.09 0.66 0.24 -0.55 8.29 8.73 1ioiA1 TYR 111 HA -0.07 0.10 0.83 -0.75 4.56 4.67 1ioiA1 TYR 111 HB2 -0.04 -0.10 0.07 -0.04 3.06 2.95 1ioiA1 TYR 111 HB3 -0.01 0.21 -0.05 -0.04 2.98 3.09 1ioiA1 TYR 111 HD2 -0.35 -0.03 -0.06 -0.04 7.15 6.67 1ioiA1 TYR 111 HE2 -0.30 -0.02 -0.09 -0.04 6.85 6.40 1ioiA1 PHE 112 H 0.13 0.14 0.11 -0.55 8.34 8.17 1ioiA1 PHE 112 HA 0.09 0.26 0.97 -0.75 4.62 5.18 1ioiA1 PHE 112 HB2 0.08 -0.02 0.15 -0.04 3.15 3.32 1ioiA1 PHE 112 HB3 0.06 0.16 0.12 -0.04 3.06 3.36 1ioiA1 PHE 112 HD2 0.06 0.14 0.06 -0.04 7.28 7.50 1ioiA1 PHE 112 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 1ioiA1 PHE 112 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.24 1ioiA1 SER 113 H 0.26 0.49 0.28 -0.55 8.46 8.95 1ioiA1 SER 113 HA 0.10 0.02 0.66 -0.75 4.49 4.50 1ioiA1 SER 113 HB2 0.13 -0.08 0.13 -0.04 3.95 4.09 1ioiA1 SER 113 HB3 0.12 0.03 0.30 -0.04 3.93 4.34 1ioiA1 THR 114 H 0.05 0.32 0.34 -0.55 8.28 8.44 1ioiA1 THR 114 HA 0.04 0.14 0.69 -0.75 4.39 4.50 1ioiA1 THR 114 HB 0.01 0.11 0.22 -0.04 4.32 4.62 1ioiA1 THR 114 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 1ioiA1 LEU 115 H 0.03 0.22 0.08 -0.55 8.37 8.16 1ioiA1 LEU 115 HA 0.01 0.13 0.42 -0.75 4.35 4.15 1ioiA1 LEU 115 HB2 0.02 -0.05 -0.01 -0.04 1.64 1.57 1ioiA1 LEU 115 HB3 0.00 0.01 -0.08 -0.04 1.64 1.53 1ioiA1 LEU 115 HG 0.02 0.08 -0.55 -0.04 1.64 1.16 1ioiA1 LEU 115 HD13 0.00 -0.00 -0.14 -0.04 0.93 0.75 1ioiA1 LEU 115 HD23 -0.00 0.05 -0.17 -0.04 0.89 0.72 1ioiA1 PRO 116 HA -0.01 0.11 0.57 -0.51 4.44 4.60 1ioiA1 PRO 116 HB2 -0.01 -0.08 0.14 -0.04 2.28 2.28 1ioiA1 PRO 116 HB3 -0.01 0.15 0.11 -0.04 2.02 2.23 1ioiA1 PRO 116 HG2 -0.01 -0.10 -0.06 -0.04 2.03 1.81 1ioiA1 PRO 116 HG3 -0.01 0.21 -0.08 -0.04 2.03 2.10 1ioiA1 PRO 116 HD2 -0.01 0.03 0.08 -0.04 3.68 3.75 1ioiA1 PRO 116 HD3 -0.00 0.24 0.19 -0.04 3.65 4.03 1ioiA1 ILE 117 H -0.00 0.54 -0.01 -0.55 8.25 8.23 1ioiA1 ILE 117 HA -0.01 0.02 -0.06 -0.75 4.18 3.38 1ioiA1 ILE 117 HB 0.01 -0.02 -0.09 -0.04 1.89 1.75 1ioiA1 ILE 117 HG12 -0.01 0.10 0.09 -0.04 1.49 1.64 1ioiA1 ILE 117 HG13 -0.01 -0.07 -0.07 -0.04 1.21 1.02 1ioiA1 ILE 117 HG23 0.03 0.10 -0.07 -0.04 0.93 0.95 1ioiA1 ILE 117 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1ioiA1 LYS 118 H -0.02 0.16 -0.12 -0.55 8.42 7.89 1ioiA1 LYS 118 HA -0.03 0.11 0.44 -0.75 4.32 4.09 1ioiA1 LYS 118 HB2 -0.02 0.04 0.00 -0.04 1.87 1.85 1ioiA1 LYS 118 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1ioiA1 LYS 118 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 1ioiA1 LYS 118 HG3 -0.01 0.05 0.00 -0.04 1.46 1.46 1ioiA1 LYS 118 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1ioiA1 LYS 118 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.47 1ioiA1 LYS 118 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ioiA1 LYS 118 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1ioiA1 LYS 119 H -0.02 0.23 -0.21 -0.55 8.42 7.86 1ioiA1 LYS 119 HA -0.03 0.07 0.31 -0.75 4.32 3.92 1ioiA1 LYS 119 HB2 -0.02 0.13 0.09 -0.04 1.87 2.03 1ioiA1 LYS 119 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1ioiA1 LYS 119 HG2 -0.01 0.10 0.01 -0.04 1.46 1.51 1ioiA1 LYS 119 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1ioiA1 LYS 119 HD2 -0.01 0.01 0.05 -0.04 1.69 1.69 1ioiA1 LYS 119 HD3 -0.01 0.09 0.02 -0.04 1.68 1.73 1ioiA1 LYS 119 HE2 -0.02 0.09 -0.03 -0.04 2.99 2.99 1ioiA1 LYS 119 HE3 -0.02 -0.22 -0.05 -0.04 2.99 2.66 1ioiA1 ILE 120 H -0.03 0.56 -0.08 -0.55 8.25 8.16 1ioiA1 ILE 120 HA -0.03 0.08 0.28 -0.75 4.18 3.75 1ioiA1 ILE 120 HB -0.03 0.06 -0.02 -0.04 1.89 1.86 1ioiA1 ILE 120 HG12 -0.02 0.04 0.02 -0.04 1.49 1.48 1ioiA1 ILE 120 HG13 -0.02 0.12 -0.06 -0.04 1.21 1.20 1ioiA1 ILE 120 HG23 -0.03 -0.01 -0.22 -0.04 0.93 0.64 1ioiA1 ILE 120 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 1ioiA1 MET 121 H -0.06 0.46 -0.30 -0.55 8.47 8.02 1ioiA1 MET 121 HA -0.12 -0.00 0.22 -0.75 4.52 3.86 1ioiA1 MET 121 HB2 -0.07 0.13 0.07 -0.04 2.15 2.24 1ioiA1 MET 121 HB3 -0.12 0.11 0.10 -0.04 2.03 2.08 1ioiA1 MET 121 HG2 -0.46 0.03 -0.11 -0.04 2.63 2.05 1ioiA1 MET 121 HG3 -0.05 -0.09 -0.26 -0.04 2.56 2.11 1ioiA1 MET 121 HE3 -0.08 0.01 -0.05 -0.04 2.10 1.94 1ioiA1 LYS 122 H -0.11 0.48 -0.27 -0.55 8.42 7.97 1ioiA1 LYS 122 HA -0.21 0.01 0.43 -0.75 4.32 3.79 1ioiA1 LYS 122 HB2 -0.07 0.02 0.13 -0.04 1.87 1.91 1ioiA1 LYS 122 HB3 -0.05 0.09 0.21 -0.04 1.79 2.00 1ioiA1 LYS 122 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1ioiA1 LYS 122 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.39 1ioiA1 LYS 122 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 1ioiA1 LYS 122 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1ioiA1 LYS 122 HE2 -0.02 0.13 -0.19 -0.04 2.99 2.87 1ioiA1 LYS 122 HE3 -0.01 -0.03 -0.09 -0.04 2.99 2.81 1ioiA1 LYS 123 H -0.06 0.53 -0.20 -0.55 8.42 8.14 1ioiA1 LYS 123 HA -0.00 0.01 0.37 -0.75 4.32 3.94 1ioiA1 LYS 123 HB2 -0.02 0.13 0.10 -0.04 1.87 2.03 1ioiA1 LYS 123 HB3 -0.02 0.05 0.04 -0.04 1.79 1.82 1ioiA1 LYS 123 HG2 -0.01 0.02 -0.04 -0.04 1.46 1.39 1ioiA1 LYS 123 HG3 -0.00 -0.04 -0.06 -0.04 1.46 1.31 1ioiA1 LYS 123 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1ioiA1 LYS 123 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 1ioiA1 LYS 123 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1ioiA1 LYS 123 HE3 -0.01 0.02 -0.05 -0.04 2.99 2.91 1ioiA1 LEU 124 H -0.04 0.65 -0.03 -0.55 8.37 8.42 1ioiA1 LEU 124 HA 0.02 -0.00 0.41 -0.75 4.35 4.03 1ioiA1 LEU 124 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 1ioiA1 LEU 124 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 1ioiA1 LEU 124 HG -0.02 0.15 -0.02 -0.04 1.64 1.71 1ioiA1 LEU 124 HD13 -0.00 -0.04 -0.17 -0.04 0.93 0.67 1ioiA1 LEU 124 HD23 0.00 0.01 0.02 -0.04 0.89 0.88 1ioiA1 HIS 125 H 0.01 0.46 -0.27 -0.55 8.41 8.07 1ioiA1 HIS 125 HA 0.02 0.12 0.34 -0.75 4.63 4.36 1ioiA1 HIS 125 HB2 0.02 0.16 0.16 -0.04 3.26 3.56 1ioiA1 HIS 125 HB3 0.02 -0.09 -0.03 -0.04 3.20 3.05 1ioiA1 HIS 125 HD2 0.03 0.17 0.06 -0.04 6.97 7.18 1ioiA1 HIS 125 HE1 0.05 -0.07 0.06 -0.04 7.75 7.74 1ioiA1 GLU 126 H 0.07 0.48 -0.08 -0.55 8.60 8.53 1ioiA1 GLU 126 HA 0.05 0.08 0.67 -0.75 4.29 4.33 1ioiA1 GLU 126 HB2 0.03 -0.06 0.16 -0.04 2.09 2.17 1ioiA1 GLU 126 HB3 0.04 -0.01 0.13 -0.04 1.99 2.11 1ioiA1 GLU 126 HG2 0.02 0.10 0.19 -0.04 2.34 2.61 1ioiA1 GLU 126 HG3 0.02 0.03 -0.05 -0.04 2.34 2.30 1ioiA1 ARG 127 H 0.05 0.43 -0.37 -0.55 8.46 8.01 1ioiA1 ARG 127 HA 0.02 0.03 0.60 -0.75 4.34 4.24 1ioiA1 ARG 127 HB2 0.02 0.15 0.11 -0.04 1.90 2.13 1ioiA1 ARG 127 HB3 0.03 0.10 0.07 -0.04 1.80 1.96 1ioiA1 ARG 127 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.57 1ioiA1 ARG 127 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 1ioiA1 ARG 127 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1ioiA1 ARG 127 HD3 0.01 -0.01 0.04 -0.04 3.22 3.21 1ioiA1 GLY 128 H 0.05 0.41 -0.47 -0.55 8.43 7.87 1ioiA1 GLY 128 HA2 0.02 0.06 0.29 -0.51 4.01 3.86 1ioiA1 GLY 128 HA3 0.02 -0.04 0.40 -0.51 4.01 3.87 1ioiA1 ILE 129 H 0.06 0.63 -0.14 -0.55 8.25 8.25 1ioiA1 ILE 129 HA 0.04 0.08 0.66 -0.75 4.18 4.20 1ioiA1 ILE 129 HB 0.06 -0.03 0.04 -0.04 1.89 1.92 1ioiA1 ILE 129 HG12 0.02 -0.06 -0.06 -0.04 1.49 1.35 1ioiA1 ILE 129 HG13 0.03 0.13 -0.27 -0.04 1.21 1.05 1ioiA1 ILE 129 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.83 1ioiA1 ILE 129 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 1ioiA1 PRO 130 HA 0.01 0.06 0.65 -0.51 4.44 4.64 1ioiA1 PRO 130 HB2 0.06 -0.01 0.01 -0.04 2.28 2.30 1ioiA1 PRO 130 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 1ioiA1 PRO 130 HG2 0.06 -0.05 0.19 -0.04 2.03 2.19 1ioiA1 PRO 130 HG3 0.03 0.05 0.12 -0.04 2.03 2.19 1ioiA1 PRO 130 HD2 0.04 0.03 0.29 -0.04 3.68 3.99 1ioiA1 PRO 130 HD3 0.02 0.26 0.04 -0.04 3.65 3.93 1ioiA1 ALA 131 H 0.26 0.30 0.21 -0.55 8.40 8.62 1ioiA1 ALA 131 HA 0.15 0.25 0.89 -0.75 4.34 4.87 1ioiA1 ALA 131 HB3 0.10 0.00 -0.13 -0.04 1.41 1.34 1ioiA1 TYR 132 H -0.13 0.71 0.37 -0.55 8.29 8.69 1ioiA1 TYR 132 HA 0.09 0.12 0.52 -0.75 4.56 4.54 1ioiA1 TYR 132 HB2 0.07 -0.01 0.07 -0.04 3.06 3.15 1ioiA1 TYR 132 HB3 0.09 0.09 -0.18 -0.04 2.98 2.93 1ioiA1 TYR 132 HD2 0.06 0.08 -0.32 -0.04 7.15 6.93 1ioiA1 TYR 132 HE2 0.04 -0.07 -0.18 -0.04 6.85 6.61 1ioiA1 ILE 133 H 0.17 0.16 0.13 -0.55 8.25 8.16 1ioiA1 ILE 133 HA -0.02 0.29 0.80 -0.75 4.18 4.50 1ioiA1 ILE 133 HB 0.09 -0.03 0.15 -0.04 1.89 2.06 1ioiA1 ILE 133 HG12 0.02 -0.00 -0.08 -0.04 1.49 1.38 1ioiA1 ILE 133 HG13 0.02 -0.01 -0.12 -0.04 1.21 1.06 1ioiA1 ILE 133 HG23 0.06 0.01 -0.12 -0.04 0.93 0.85 1ioiA1 ILE 133 HD13 0.04 -0.00 0.01 -0.04 0.88 0.89 1ioiA1 SER 134 H -0.06 0.31 0.04 -0.55 8.46 8.20 1ioiA1 SER 134 HA 0.17 0.14 0.92 -0.75 4.49 4.96 1ioiA1 SER 134 HB2 -0.03 0.03 0.00 -0.04 3.95 3.91 1ioiA1 SER 134 HB3 0.04 -0.05 -0.15 -0.04 3.93 3.73 1ioiA1 ASN 135 H 0.11 0.18 0.12 -0.55 8.53 8.39 1ioiA1 ASN 135 HA 0.10 0.13 0.94 -0.75 4.76 5.18 1ioiA1 ASN 135 HB2 0.08 0.01 0.06 -0.04 2.88 2.99 1ioiA1 ASN 135 HB3 0.08 0.02 0.17 -0.04 2.79 3.03 1ioiA1 ASN 135 HD21 0.08 0.03 -0.05 -0.04 7.03 7.05 1ioiA1 ASN 135 HD22 0.08 0.00 -0.00 -0.04 7.74 7.78 1ioiA1 SER 136 H 0.08 0.18 -0.00 -0.55 8.46 8.17 1ioiA1 SER 136 HA 0.04 0.21 0.35 -0.75 4.49 4.34 1ioiA1 SER 136 HB2 0.03 0.16 0.08 -0.04 3.95 4.18 1ioiA1 SER 136 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 1ioiA1 ALA 137 H 0.03 0.33 0.10 -0.55 8.40 8.31 1ioiA1 ALA 137 HA 0.12 0.14 0.67 -0.75 4.34 4.52 1ioiA1 ALA 137 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.32 1ioiA1 GLY 138 H 0.01 0.09 -0.35 -0.55 8.43 7.64 1ioiA1 GLY 138 HA2 0.00 0.12 0.25 -0.51 4.01 3.87 1ioiA1 GLY 138 HA3 0.01 0.04 0.65 -0.51 4.01 4.20 1ioiA1 LEU 139 H 0.06 0.11 0.06 -0.55 8.37 8.06 1ioiA1 LEU 139 HA 0.05 0.25 0.62 -0.75 4.35 4.52 1ioiA1 LEU 139 HB2 0.03 0.07 0.03 -0.04 1.64 1.72 1ioiA1 LEU 139 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 1ioiA1 LEU 139 HG 0.00 -0.10 -0.42 -0.04 1.64 1.08 1ioiA1 LEU 139 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 1ioiA1 LEU 139 HD23 -0.02 0.07 -0.02 -0.04 0.89 0.88 1ioiA1 TYR 140 H 0.13 0.07 0.07 -0.55 8.29 8.01 1ioiA1 TYR 140 HA 0.22 0.20 0.65 -0.75 4.56 4.89 1ioiA1 TYR 140 HB2 -0.01 0.04 0.12 -0.04 3.06 3.16 1ioiA1 TYR 140 HB3 -0.12 0.01 0.19 -0.04 2.98 3.02 1ioiA1 TYR 140 HD2 -0.05 0.03 0.14 -0.04 7.15 7.23 1ioiA1 TYR 140 HE2 -0.18 0.07 -0.15 -0.04 6.85 6.55 1ioiA1 LEU 141 H -1.07 0.18 0.14 -0.55 8.37 7.06 1ioiA1 LEU 141 HA -0.25 0.05 0.38 -0.75 4.35 3.77 1ioiA1 LEU 141 HB2 -1.12 0.02 0.16 -0.04 1.64 0.66 1ioiA1 LEU 141 HB3 -0.74 0.11 0.05 -0.04 1.64 1.02 1ioiA1 LEU 141 HG -1.21 0.00 -0.03 -0.04 1.64 0.36 1ioiA1 LEU 141 HD13 -1.63 -0.03 -0.07 -0.04 0.93 -0.84 1ioiA1 LEU 141 HD23 -0.23 0.04 -0.09 -0.04 0.89 0.57 1ioiA1 SER 142 H -0.25 0.10 -0.15 -0.55 8.46 7.62 1ioiA1 SER 142 HA -0.17 0.09 0.29 -0.75 4.49 3.95 1ioiA1 SER 142 HB2 -0.25 0.23 0.10 -0.04 3.95 4.00 1ioiA1 SER 142 HB3 -1.45 0.03 -0.07 -0.04 3.93 2.39 1ioiA1 ASN 143 H -0.11 0.16 -0.15 -0.55 8.53 7.89 1ioiA1 ASN 143 HA -0.09 0.04 0.47 -0.75 4.76 4.43 1ioiA1 ASN 143 HB2 -0.03 0.01 -0.19 -0.04 2.88 2.62 1ioiA1 ASN 143 HB3 0.03 0.02 -0.08 -0.04 2.79 2.72 1ioiA1 ASN 143 HD21 -0.02 0.43 0.17 -0.04 7.03 7.56 1ioiA1 ASN 143 HD22 0.06 -0.02 -0.13 -0.04 7.74 7.61 1ioiA1 TYR 144 H 0.17 0.44 -0.17 -0.55 8.29 8.17 1ioiA1 TYR 144 HA 0.09 0.08 0.50 -0.75 4.56 4.48 1ioiA1 TYR 144 HB2 0.15 0.08 -0.08 -0.04 3.06 3.16 1ioiA1 TYR 144 HB3 0.01 0.00 0.06 -0.04 2.98 3.02 1ioiA1 TYR 144 HD2 0.08 0.08 -0.10 -0.04 7.15 7.17 1ioiA1 TYR 144 HE2 0.09 0.00 -0.03 -0.04 6.85 6.87 1ioiA1 VAL 145 H 0.23 0.57 -0.07 -0.55 8.24 8.43 1ioiA1 VAL 145 HA -0.06 0.05 0.36 -0.75 4.13 3.72 1ioiA1 VAL 145 HB 0.01 0.02 0.01 -0.04 2.12 2.12 1ioiA1 VAL 145 HG13 0.33 0.05 -0.01 -0.04 0.97 1.29 1ioiA1 VAL 145 HG23 0.27 0.02 -0.14 -0.04 0.95 1.06 1ioiA1 MET 146 H 0.03 0.58 -0.15 -0.55 8.47 8.38 1ioiA1 MET 146 HA 0.04 0.02 0.28 -0.75 4.52 4.11 1ioiA1 MET 146 HB2 -0.07 0.05 0.02 -0.04 2.15 2.10 1ioiA1 MET 146 HB3 -0.00 0.02 0.06 -0.04 2.03 2.07 1ioiA1 MET 146 HG2 0.10 0.03 -0.11 -0.04 2.63 2.61 1ioiA1 MET 146 HG3 0.26 -0.08 -0.15 -0.04 2.56 2.55 1ioiA1 MET 146 HE3 0.14 0.02 -0.38 -0.04 2.10 1.84 1ioiA1 TYR 147 H 0.12 0.40 -0.41 -0.55 8.29 7.86 1ioiA1 TYR 147 HA 0.06 0.07 0.51 -0.75 4.56 4.44 1ioiA1 TYR 147 HB2 0.02 0.01 -0.02 -0.04 3.06 3.03 1ioiA1 TYR 147 HB3 -0.02 0.05 0.11 -0.04 2.98 3.08 1ioiA1 TYR 147 HD2 0.02 -0.03 -0.32 -0.04 7.15 6.78 1ioiA1 TYR 147 HE2 -0.19 -0.00 -0.27 -0.04 6.85 6.35 1ioiA1 LEU 148 H -0.03 0.59 0.05 -0.55 8.37 8.43 1ioiA1 LEU 148 HA -0.07 0.03 0.30 -0.75 4.35 3.85 1ioiA1 LEU 148 HB2 -0.18 0.02 0.13 -0.04 1.64 1.57 1ioiA1 LEU 148 HB3 -0.12 0.02 -0.01 -0.04 1.64 1.50 1ioiA1 LEU 148 HG -0.20 0.03 0.05 -0.04 1.64 1.48 1ioiA1 LEU 148 HD13 -0.73 -0.03 -0.09 -0.04 0.93 0.04 1ioiA1 LEU 148 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1ioiA1 SER 149 H -0.17 0.37 -0.38 -0.55 8.46 7.74 1ioiA1 SER 149 HA -0.14 0.09 0.55 -0.75 4.49 4.24 1ioiA1 SER 149 HB2 -0.26 -0.03 0.01 -0.04 3.95 3.63 1ioiA1 SER 149 HB3 -0.33 0.21 0.04 -0.04 3.93 3.82 1ioiA1 LEU 150 H -0.19 0.34 -0.16 -0.55 8.37 7.81 1ioiA1 LEU 150 HA -0.25 0.09 0.60 -0.75 4.35 4.04 1ioiA1 LEU 150 HB2 -0.24 0.10 0.18 -0.04 1.64 1.63 1ioiA1 LEU 150 HB3 -0.54 -0.01 0.00 -0.04 1.64 1.05 1ioiA1 LEU 150 HG -0.05 -0.11 -0.08 -0.04 1.64 1.36 1ioiA1 LEU 150 HD13 0.08 -0.01 -0.26 -0.04 0.93 0.69 1ioiA1 LEU 150 HD23 -0.08 -0.02 0.06 -0.04 0.89 0.82 1ioiA1 HIS 151 H -0.35 0.47 -0.32 -0.55 8.41 7.67 1ioiA1 HIS 151 HA -0.59 0.06 0.45 -0.75 4.63 3.79 1ioiA1 HIS 151 HB2 -0.48 0.02 -0.06 -0.04 3.26 2.69 1ioiA1 HIS 151 HB3 -0.20 0.12 0.01 -0.04 3.20 3.08 1ioiA1 HIS 151 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.78 1ioiA1 HIS 151 HE1 0.09 0.02 -0.04 -0.04 7.75 7.77 1ioiA1 HIS 152 H -0.06 0.52 0.02 -0.55 8.41 8.34 1ioiA1 HIS 152 HA -0.29 -0.04 0.53 -0.75 4.63 4.07 1ioiA1 HIS 152 HB2 -0.17 0.00 0.17 -0.04 3.26 3.22 1ioiA1 HIS 152 HB3 -0.21 0.03 0.21 -0.04 3.20 3.18 1ioiA1 HIS 152 HD2 -0.12 -0.09 0.02 -0.04 6.97 6.73 1ioiA1 HIS 152 HE1 -1.25 0.04 -0.12 -0.04 7.75 6.38 1ioiA1 SER 153 H -0.15 0.42 -0.33 -0.55 8.46 7.85 1ioiA1 SER 153 HA -0.12 0.15 -0.13 -0.75 4.49 3.63 1ioiA1 SER 153 HB2 -0.11 -0.03 -0.11 -0.04 3.95 3.66 1ioiA1 SER 153 HB3 -0.19 -0.02 0.05 -0.04 3.93 3.72 1ioiA1 ALA 154 H -0.29 0.38 -0.34 -0.55 8.40 7.60 1ioiA1 ALA 154 HA -0.11 0.03 0.36 -0.75 4.34 3.87 1ioiA1 ALA 154 HB3 -0.15 -0.01 0.08 -0.04 1.41 1.29 1ioiA1 THR 155 H -0.33 0.47 -0.14 -0.55 8.28 7.74 1ioiA1 THR 155 HA -0.18 -0.00 0.63 -0.75 4.39 4.07 1ioiA1 THR 155 HB -0.47 0.16 0.25 -0.04 4.32 4.22 1ioiA1 THR 155 HG23 -0.33 -0.03 -0.04 -0.04 1.22 0.78 1ioiA1 LYS 156 H -0.31 0.75 0.05 -0.55 8.42 8.35 1ioiA1 LYS 156 HA -0.15 0.12 0.65 -0.75 4.32 4.19 1ioiA1 LYS 156 HB2 -0.67 0.23 0.07 -0.04 1.87 1.46 1ioiA1 LYS 156 HB3 -0.19 -0.06 0.14 -0.04 1.79 1.64 1ioiA1 LYS 156 HG2 -0.37 -0.10 -0.33 -0.04 1.46 0.62 1ioiA1 LYS 156 HG3 -1.03 -0.01 0.04 -0.04 1.46 0.42 1ioiA1 LYS 156 HD2 -0.27 0.01 -0.01 -0.04 1.69 1.38 1ioiA1 LYS 156 HD3 -0.11 0.00 0.00 -0.04 1.68 1.53 1ioiA1 LYS 156 HE2 -0.13 -0.04 -0.03 -0.04 2.99 2.74 1ioiA1 LYS 156 HE3 -0.21 0.00 -0.07 -0.04 2.99 2.67 1ioiA1 GLY 157 H -0.11 0.34 -0.15 -0.55 8.43 7.96 1ioiA1 GLY 157 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 1ioiA1 GLY 157 HA3 0.04 0.00 0.49 -0.51 4.01 4.03 1ioiA1 TYR 158 H -0.21 0.18 -0.51 -0.55 8.29 7.21 1ioiA1 TYR 158 HA -0.00 0.08 0.29 -0.75 4.56 4.17 1ioiA1 TYR 158 HB2 -0.01 0.13 -0.04 -0.04 3.06 3.09 1ioiA1 TYR 158 HB3 -0.00 -0.01 -0.22 -0.04 2.98 2.70 1ioiA1 TYR 158 HD2 -0.02 0.07 -0.19 -0.04 7.15 6.98 1ioiA1 TYR 158 HE2 -0.01 0.12 -0.06 -0.04 6.85 6.85 1ioiA1 PRO 159 HA 0.12 0.35 0.33 -0.51 4.44 4.73 1ioiA1 PRO 159 HB2 0.01 0.23 -0.19 -0.04 2.28 2.28 1ioiA1 PRO 159 HB3 0.02 -0.01 -0.25 -0.04 2.02 1.73 1ioiA1 PRO 159 HG2 -0.05 -0.00 -0.11 -0.04 2.03 1.83 1ioiA1 PRO 159 HG3 -0.02 -0.12 0.00 -0.04 2.03 1.85 1ioiA1 PRO 159 HD2 -0.20 0.09 0.46 -0.04 3.68 3.98 1ioiA1 PRO 159 HD3 -0.13 0.04 -0.03 -0.04 3.65 3.49 1ioiA1 LYS 160 H 0.04 0.41 0.24 -0.55 8.42 8.55 1ioiA1 LYS 160 HA 0.01 0.21 0.73 -0.75 4.32 4.51 1ioiA1 LYS 160 HB2 0.02 0.16 0.25 -0.04 1.87 2.26 1ioiA1 LYS 160 HB3 0.01 -0.09 0.01 -0.04 1.79 1.69 1ioiA1 LYS 160 HG2 0.02 -0.08 0.08 -0.04 1.46 1.43 1ioiA1 LYS 160 HG3 0.03 0.07 0.10 -0.04 1.46 1.62 1ioiA1 LYS 160 HD2 0.08 0.13 0.06 -0.04 1.69 1.92 1ioiA1 LYS 160 HD3 0.04 -0.03 0.21 -0.04 1.68 1.87 1ioiA1 LYS 160 HE2 0.03 0.00 0.04 -0.04 2.99 3.01 1ioiA1 LYS 160 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1ioiA1 MET 161 H 0.01 0.39 0.24 -0.55 8.47 8.56 1ioiA1 MET 161 HA 0.00 0.09 0.55 -0.75 4.52 4.42 1ioiA1 MET 161 HB2 0.00 0.00 0.19 -0.04 2.15 2.30 1ioiA1 MET 161 HB3 0.00 -0.09 -0.01 -0.04 2.03 1.88 1ioiA1 MET 161 HG2 0.01 0.19 0.00 -0.04 2.63 2.79 1ioiA1 MET 161 HG3 0.00 0.03 -0.21 -0.04 2.56 2.34 1ioiA1 MET 161 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1ioiA1 SER 162 H 0.01 0.18 0.12 -0.55 8.46 8.22 1ioiA1 SER 162 HA 0.04 0.38 0.47 -0.75 4.49 4.63 1ioiA1 SER 162 HB2 -0.02 0.16 -0.23 -0.04 3.95 3.83 1ioiA1 SER 162 HB3 -0.02 -0.03 -0.04 -0.04 3.93 3.79 1ioiA1 GLY 163 H 0.13 0.41 0.20 -0.55 8.43 8.63 1ioiA1 GLY 163 HA2 0.12 0.06 0.29 -0.51 4.01 3.97 1ioiA1 GLY 163 HA3 0.08 0.07 0.56 -0.51 4.01 4.20 1ioiA1 PHE 164 H 0.19 0.28 0.19 -0.55 8.34 8.45 1ioiA1 PHE 164 HA 0.03 0.41 0.96 -0.75 4.62 5.27 1ioiA1 PHE 164 HB2 0.02 -0.02 -0.10 -0.04 3.15 3.00 1ioiA1 PHE 164 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.95 1ioiA1 PHE 164 HD2 -0.17 -0.04 -0.28 -0.04 7.28 6.76 1ioiA1 PHE 164 HE2 -0.22 -0.03 -0.17 -0.04 7.38 6.92 1ioiA1 PHE 164 HZ 0.31 -0.03 -0.38 -0.04 7.32 7.18 1ioiA1 ILE 165 H -0.55 0.76 0.38 -0.55 8.25 8.29 1ioiA1 ILE 165 HA 0.06 0.24 0.80 -0.75 4.18 4.52 1ioiA1 ILE 165 HB -0.15 0.01 0.10 -0.04 1.89 1.80 1ioiA1 ILE 165 HG12 -0.04 0.01 -0.09 -0.04 1.49 1.33 1ioiA1 ILE 165 HG13 -0.01 0.05 0.15 -0.04 1.21 1.36 1ioiA1 ILE 165 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1ioiA1 ILE 165 HD13 -0.05 -0.04 -0.48 -0.04 0.88 0.27 1ioiA1 HIS 166 H 0.21 0.75 0.30 -0.55 8.41 9.12 1ioiA1 HIS 166 HA 0.19 0.31 0.86 -0.75 4.63 5.23 1ioiA1 HIS 166 HB2 0.09 0.04 0.19 -0.04 3.26 3.54 1ioiA1 HIS 166 HB3 0.07 0.02 0.08 -0.04 3.20 3.33 1ioiA1 HIS 166 HD2 0.21 0.14 -0.48 -0.04 6.97 6.79 1ioiA1 HIS 166 HE1 -0.18 0.04 -0.04 -0.04 7.75 7.53 1ioiA1 VAL 167 H 0.22 0.72 0.33 -0.55 8.24 8.96 1ioiA1 VAL 167 HA 0.08 0.22 0.90 -0.75 4.13 4.58 1ioiA1 VAL 167 HB 0.07 0.07 -0.05 -0.04 2.12 2.17 1ioiA1 VAL 167 HG13 0.03 -0.01 -0.17 -0.04 0.97 0.78 1ioiA1 VAL 167 HG23 0.12 0.01 -0.17 -0.04 0.95 0.87 1ioiA1 PRO 168 HA 0.03 0.13 0.43 -0.51 4.44 4.52 1ioiA1 PRO 168 HB2 0.10 -0.01 -0.23 -0.04 2.28 2.11 1ioiA1 PRO 168 HB3 0.10 0.38 -0.13 -0.04 2.02 2.33 1ioiA1 PRO 168 HG2 0.09 0.05 -0.55 -0.04 2.03 1.58 1ioiA1 PRO 168 HG3 0.09 0.02 -0.51 -0.04 2.03 1.60 1ioiA1 PRO 168 HD2 0.07 0.04 -0.08 -0.04 3.68 3.67 1ioiA1 PRO 168 HD3 0.07 0.16 -0.18 -0.04 3.65 3.66 1ioiA1 TYR 169 H 0.16 0.35 0.17 -0.55 8.29 8.42 1ioiA1 TYR 169 HA 0.07 -0.01 0.64 -0.75 4.56 4.51 1ioiA1 TYR 169 HB2 0.04 0.37 0.18 -0.04 3.06 3.61 1ioiA1 TYR 169 HB3 0.04 0.01 -0.06 -0.04 2.98 2.93 1ioiA1 TYR 169 HD2 0.03 0.08 0.07 -0.04 7.15 7.29 1ioiA1 TYR 169 HE2 -0.01 0.02 0.02 -0.04 6.85 6.84 1ioiA1 ILE 170 H 0.23 0.07 0.16 -0.55 8.25 8.16 1ioiA1 ILE 170 HA 0.13 0.57 1.01 -0.75 4.18 5.14 1ioiA1 ILE 170 HB 0.13 -0.09 0.17 -0.04 1.89 2.06 1ioiA1 ILE 170 HG12 0.09 -0.18 -0.02 -0.04 1.49 1.34 1ioiA1 ILE 170 HG13 0.10 0.02 0.01 -0.04 1.21 1.31 1ioiA1 ILE 170 HG23 0.22 0.08 -0.01 -0.04 0.93 1.17 1ioiA1 ILE 170 HD13 0.16 0.00 0.06 -0.04 0.88 1.06 1ioiA1 PRO 171 HA 0.01 0.11 0.31 -0.51 4.44 4.36 1ioiA1 PRO 171 HB2 0.03 -0.00 0.09 -0.04 2.28 2.36 1ioiA1 PRO 171 HB3 0.02 0.12 0.06 -0.04 2.02 2.18 1ioiA1 PRO 171 HG2 0.05 0.03 -0.01 -0.04 2.03 2.06 1ioiA1 PRO 171 HG3 0.04 0.10 -0.09 -0.04 2.03 2.05 1ioiA1 PRO 171 HD2 0.08 -0.00 0.18 -0.04 3.68 3.90 1ioiA1 PRO 171 HD3 0.08 0.35 -0.04 -0.04 3.65 4.00 1ioiA1 GLU 172 H 0.03 0.11 -0.13 -0.55 8.60 8.06 1ioiA1 GLU 172 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1ioiA1 GLU 172 HB2 -0.00 0.06 -0.04 -0.04 2.09 2.06 1ioiA1 GLU 172 HB3 -0.00 0.07 0.09 -0.04 1.99 2.10 1ioiA1 GLU 172 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.26 1ioiA1 GLU 172 HG3 0.01 0.07 0.00 -0.04 2.34 2.38 1ioiA1 GLN 173 H -0.02 0.53 -0.24 -0.55 8.47 8.19 1ioiA1 GLN 173 HA -0.07 0.13 0.74 -0.75 4.36 4.39 1ioiA1 GLN 173 HB2 -0.22 0.08 0.07 -0.04 2.15 2.04 1ioiA1 GLN 173 HB3 -0.14 -0.01 0.16 -0.04 2.02 1.99 1ioiA1 GLN 173 HG2 0.04 -0.02 0.01 -0.04 2.40 2.39 1ioiA1 GLN 173 HG3 0.06 -0.05 0.07 -0.04 2.39 2.44 1ioiA1 GLN 173 HE21 0.22 0.03 0.10 -0.04 6.97 7.29 1ioiA1 GLN 173 HE22 0.10 -0.04 0.11 -0.04 7.69 7.83 1ioiA1 ILE 174 H -0.10 0.34 -0.13 -0.55 8.25 7.80 1ioiA1 ILE 174 HA -0.25 0.07 0.41 -0.75 4.18 3.66 1ioiA1 ILE 174 HB -0.06 0.10 0.13 -0.04 1.89 2.02 1ioiA1 ILE 174 HG12 -0.09 -0.07 -0.14 -0.04 1.49 1.15 1ioiA1 ILE 174 HG13 -0.02 0.02 -0.12 -0.04 1.21 1.05 1ioiA1 ILE 174 HG23 -0.05 0.00 -0.03 -0.04 0.93 0.81 1ioiA1 ILE 174 HD13 -0.19 0.04 -0.26 -0.04 0.88 0.43 1ioiA1 ILE 175 H -0.06 0.22 -0.23 -0.55 8.25 7.62 1ioiA1 ILE 175 HA -0.04 0.07 0.07 -0.75 4.18 3.52 1ioiA1 ILE 175 HB -0.02 0.01 0.09 -0.04 1.89 1.93 1ioiA1 ILE 175 HG12 -0.03 0.06 0.08 -0.04 1.49 1.56 1ioiA1 ILE 175 HG13 -0.03 0.02 -0.05 -0.04 1.21 1.11 1ioiA1 ILE 175 HG23 -0.02 0.04 0.02 -0.04 0.93 0.93 1ioiA1 ILE 175 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.82 1ioiA1 ASP 176 H -0.07 0.21 -0.27 -0.55 8.40 7.72 1ioiA1 ASP 176 HA -0.04 0.21 1.04 -0.75 4.63 5.08 1ioiA1 ASP 176 HB2 -0.04 0.00 0.14 -0.04 2.71 2.78 1ioiA1 ASP 176 HB3 -0.03 -0.01 0.08 -0.04 2.70 2.70 1ioiA1 LYS 177 H -0.09 0.38 -0.04 -0.55 8.42 8.11 1ioiA1 LYS 177 HA -0.05 0.04 0.58 -0.75 4.32 4.14 1ioiA1 LYS 177 HB2 -0.08 0.26 0.11 -0.04 1.87 2.12 1ioiA1 LYS 177 HB3 -0.05 -0.08 0.04 -0.04 1.79 1.66 1ioiA1 LYS 177 HG2 -0.22 0.08 0.18 -0.04 1.46 1.45 1ioiA1 LYS 177 HG3 -0.19 -0.07 0.02 -0.04 1.46 1.18 1ioiA1 LYS 177 HD2 -0.06 -0.00 0.01 -0.04 1.69 1.59 1ioiA1 LYS 177 HD3 -0.10 -0.06 -0.06 -0.04 1.68 1.43 1ioiA1 LYS 177 HE2 -0.38 0.18 0.03 -0.04 2.99 2.78 1ioiA1 LYS 177 HE3 -0.28 -0.07 -0.01 -0.04 2.99 2.60 1ioiA1 ILE 178 H -0.05 0.33 -0.02 -0.55 8.25 7.96 1ioiA1 ILE 178 HA -0.02 0.03 0.20 -0.75 4.18 3.64 1ioiA1 ILE 178 HB -0.03 0.18 0.10 -0.04 1.89 2.10 1ioiA1 ILE 178 HG12 -0.02 -0.04 -0.02 -0.04 1.49 1.36 1ioiA1 ILE 178 HG13 -0.04 0.14 0.08 -0.04 1.21 1.35 1ioiA1 ILE 178 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1ioiA1 ILE 178 HD13 -0.02 -0.05 -0.08 -0.04 0.88 0.68 1ioiA1 GLY 179 H -0.03 0.13 -0.54 -0.55 8.43 7.45 1ioiA1 GLY 179 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1ioiA1 GLY 179 HA3 -0.02 0.07 0.24 -0.51 4.01 3.79 1ioiA1 LYS 180 H -0.02 0.36 -0.15 -0.55 8.42 8.06 1ioiA1 LYS 180 HA -0.01 0.13 0.85 -0.75 4.32 4.54 1ioiA1 LYS 180 HB2 -0.01 -0.03 0.25 -0.04 1.87 2.04 1ioiA1 LYS 180 HB3 -0.01 -0.04 0.12 -0.04 1.79 1.81 1ioiA1 LYS 180 HG2 -0.02 0.15 0.24 -0.04 1.46 1.79 1ioiA1 LYS 180 HG3 -0.02 -0.06 0.11 -0.04 1.46 1.45 1ioiA1 LYS 180 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.63 1ioiA1 LYS 180 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1ioiA1 LYS 180 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1ioiA1 LYS 180 HE3 -0.03 0.16 0.04 -0.04 2.99 3.12 1ioiA1 GLY 181 H -0.01 0.35 -0.53 -0.55 8.43 7.69 1ioiA1 GLY 181 HA2 -0.01 0.02 0.27 -0.51 4.01 3.79 1ioiA1 GLY 181 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1ioiA1 GLN 182 H -0.02 0.63 -0.28 -0.55 8.47 8.26 1ioiA1 GLN 182 HA -0.00 0.21 1.06 -0.75 4.36 4.87 1ioiA1 GLN 182 HB2 -0.00 0.10 -0.24 -0.04 2.15 1.96 1ioiA1 GLN 182 HB3 -0.01 -0.11 -0.14 -0.04 2.02 1.73 1ioiA1 GLN 182 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 1ioiA1 GLN 182 HG3 0.02 -0.08 -0.10 -0.04 2.39 2.19 1ioiA1 GLN 182 HE21 0.00 -0.07 0.07 -0.04 6.97 6.93 1ioiA1 GLN 182 HE22 0.00 0.27 0.20 -0.04 7.69 8.12 1ioiA1 VAL 183 H 0.00 0.19 -0.03 -0.55 8.24 7.85 1ioiA1 VAL 183 HA -0.02 0.16 0.65 -0.75 4.13 4.16 1ioiA1 VAL 183 HB -0.01 0.01 -0.16 -0.04 2.12 1.92 1ioiA1 VAL 183 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 1ioiA1 VAL 183 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 1ioiA1 PRO 184 HA 0.07 0.15 0.57 -0.51 4.44 4.72 1ioiA1 PRO 184 HB2 0.24 0.01 -0.07 -0.04 2.28 2.42 1ioiA1 PRO 184 HB3 0.20 0.02 0.08 -0.04 2.02 2.27 1ioiA1 PRO 184 HG2 -0.06 0.00 -0.02 -0.04 2.03 1.91 1ioiA1 PRO 184 HG3 0.06 0.05 -0.07 -0.04 2.03 2.02 1ioiA1 PRO 184 HD2 -0.07 0.04 0.09 -0.04 3.68 3.69 1ioiA1 PRO 184 HD3 -0.03 0.25 -0.37 -0.04 3.65 3.46 1ioiA1 PRO 185 HA 0.07 -0.07 0.84 -0.51 4.44 4.77 1ioiA1 PRO 185 HB2 0.09 0.14 -0.10 -0.04 2.28 2.36 1ioiA1 PRO 185 HB3 0.06 0.04 0.12 -0.04 2.02 2.20 1ioiA1 PRO 185 HG2 0.06 0.13 -0.14 -0.04 2.03 2.03 1ioiA1 PRO 185 HG3 0.04 0.03 0.05 -0.04 2.03 2.12 1ioiA1 PRO 185 HD2 0.11 -0.04 0.17 -0.04 3.68 3.88 1ioiA1 PRO 185 HD3 0.07 0.13 0.23 -0.04 3.65 4.03 1ioiA1 SER 186 H 0.08 0.19 0.21 -0.55 8.46 8.39 1ioiA1 SER 186 HA 0.16 0.27 0.61 -0.75 4.49 4.77 1ioiA1 SER 186 HB2 0.08 -0.14 -0.34 -0.04 3.95 3.50 1ioiA1 SER 186 HB3 0.06 0.03 -0.31 -0.04 3.93 3.67 1ioiA1 MET 187 H 0.11 0.68 0.27 -0.55 8.47 8.98 1ioiA1 MET 187 HA 0.06 0.08 0.53 -0.75 4.52 4.42 1ioiA1 MET 187 HB2 0.07 0.12 -0.23 -0.04 2.15 2.06 1ioiA1 MET 187 HB3 0.07 -0.02 -0.10 -0.04 2.03 1.94 1ioiA1 MET 187 HG2 0.03 -0.02 -0.04 -0.04 2.63 2.56 1ioiA1 MET 187 HG3 0.04 0.05 0.12 -0.04 2.56 2.74 1ioiA1 MET 187 HE3 0.06 0.06 0.04 -0.04 2.10 2.22 1ioiA1 SER 188 H 0.04 0.21 0.14 -0.55 8.46 8.30 1ioiA1 SER 188 HA 0.08 0.04 0.59 -0.75 4.49 4.45 1ioiA1 SER 188 HB2 0.06 -0.01 0.15 -0.04 3.95 4.11 1ioiA1 SER 188 HB3 0.04 0.12 0.16 -0.04 3.93 4.21 1ioiA1 TYR 189 H 0.18 0.15 0.25 -0.55 8.29 8.33 1ioiA1 TYR 189 HA 0.04 0.11 0.38 -0.75 4.56 4.33 1ioiA1 TYR 189 HB2 0.03 -0.00 0.17 -0.04 3.06 3.22 1ioiA1 TYR 189 HB3 0.02 0.00 0.13 -0.04 2.98 3.10 1ioiA1 TYR 189 HD2 0.03 -0.02 -0.06 -0.04 7.15 7.05 1ioiA1 TYR 189 HE2 0.02 0.14 -0.05 -0.04 6.85 6.91 1ioiA1 GLU 190 H 0.08 0.06 -0.18 -0.55 8.60 8.01 1ioiA1 GLU 190 HA -0.10 0.12 0.41 -0.75 4.29 3.95 1ioiA1 GLU 190 HB2 0.03 -0.02 0.02 -0.04 2.09 2.08 1ioiA1 GLU 190 HB3 0.02 0.11 0.01 -0.04 1.99 2.08 1ioiA1 GLU 190 HG2 0.07 0.08 0.01 -0.04 2.34 2.46 1ioiA1 GLU 190 HG3 0.13 0.06 0.01 -0.04 2.34 2.50 1ioiA1 MET 191 H -0.04 0.19 -0.30 -0.55 8.47 7.77 1ioiA1 MET 191 HA -0.03 0.14 0.41 -0.75 4.52 4.28 1ioiA1 MET 191 HB2 0.00 -0.09 0.11 -0.04 2.15 2.13 1ioiA1 MET 191 HB3 -0.00 0.04 0.05 -0.04 2.03 2.08 1ioiA1 MET 191 HG2 0.00 -0.01 0.00 -0.04 2.63 2.58 1ioiA1 MET 191 HG3 0.00 0.05 0.05 -0.04 2.56 2.62 1ioiA1 MET 191 HE3 0.02 0.03 0.01 -0.04 2.10 2.11 1ioiA1 GLU 192 H -0.13 0.30 -0.26 -0.55 8.60 7.97 1ioiA1 GLU 192 HA -0.06 0.07 0.32 -0.75 4.29 3.88 1ioiA1 GLU 192 HB2 -0.24 0.10 0.12 -0.04 2.09 2.03 1ioiA1 GLU 192 HB3 -0.09 -0.03 -0.08 -0.04 1.99 1.75 1ioiA1 GLU 192 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.20 1ioiA1 GLU 192 HG3 -0.01 0.08 -0.19 -0.04 2.34 2.18 1ioiA1 LEU 193 H -0.46 0.61 0.04 -0.55 8.37 8.02 1ioiA1 LEU 193 HA -0.16 0.01 0.39 -0.75 4.35 3.84 1ioiA1 LEU 193 HB2 -0.60 -0.02 0.07 -0.04 1.64 1.06 1ioiA1 LEU 193 HB3 -0.30 0.05 0.12 -0.04 1.64 1.47 1ioiA1 LEU 193 HG -0.06 0.03 -0.21 -0.04 1.64 1.36 1ioiA1 LEU 193 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1ioiA1 LEU 193 HD23 0.11 -0.00 -0.07 -0.04 0.89 0.89 1ioiA1 GLU 194 H -0.11 0.38 -0.41 -0.55 8.60 7.92 1ioiA1 GLU 194 HA -0.04 0.02 0.34 -0.75 4.29 3.86 1ioiA1 GLU 194 HB2 -0.03 -0.03 0.07 -0.04 2.09 2.06 1ioiA1 GLU 194 HB3 -0.05 0.13 0.15 -0.04 1.99 2.18 1ioiA1 GLU 194 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.25 1ioiA1 GLU 194 HG3 -0.02 0.04 -0.24 -0.04 2.34 2.08 1ioiA1 ALA 195 H -0.06 0.39 -0.28 -0.55 8.40 7.91 1ioiA1 ALA 195 HA -0.02 0.04 0.45 -0.75 4.34 4.05 1ioiA1 ALA 195 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1ioiA1 VAL 196 H -0.06 0.50 -0.10 -0.55 8.24 8.03 1ioiA1 VAL 196 HA -0.05 0.02 0.36 -0.75 4.13 3.71 1ioiA1 VAL 196 HB -0.07 -0.06 -0.02 -0.04 2.12 1.93 1ioiA1 VAL 196 HG13 -0.06 0.00 -0.06 -0.04 0.97 0.81 1ioiA1 VAL 196 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.70 1ioiA1 LYS 197 H -0.05 0.52 -0.15 -0.55 8.42 8.19 1ioiA1 LYS 197 HA -0.04 0.04 0.46 -0.75 4.32 4.03 1ioiA1 LYS 197 HB2 -0.03 0.11 0.03 -0.04 1.87 1.93 1ioiA1 LYS 197 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.66 1ioiA1 LYS 197 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 1ioiA1 LYS 197 HG3 -0.04 0.14 -0.00 -0.04 1.46 1.52 1ioiA1 LYS 197 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.62 1ioiA1 LYS 197 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1ioiA1 LYS 197 HE2 -0.02 0.01 -0.10 -0.04 2.99 2.85 1ioiA1 LYS 197 HE3 -0.03 -0.01 -0.31 -0.04 2.99 2.60 1ioiA1 VAL 198 H -0.03 0.65 -0.11 -0.55 8.24 8.20 1ioiA1 VAL 198 HA -0.02 0.01 0.42 -0.75 4.13 3.79 1ioiA1 VAL 198 HB -0.02 0.09 0.04 -0.04 2.12 2.19 1ioiA1 VAL 198 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1ioiA1 VAL 198 HG23 -0.01 0.11 0.02 -0.04 0.95 1.03 1ioiA1 ALA 199 H -0.03 0.31 -0.51 -0.55 8.40 7.63 1ioiA1 ALA 199 HA -0.03 0.00 0.42 -0.75 4.34 3.99 1ioiA1 ALA 199 HB3 -0.04 0.04 0.02 -0.04 1.41 1.40 1ioiA1 ILE 200 H -0.04 0.51 -0.03 -0.55 8.25 8.14 1ioiA1 ILE 200 HA -0.03 -0.01 0.35 -0.75 4.18 3.74 1ioiA1 ILE 200 HB -0.03 0.12 0.12 -0.04 1.89 2.06 1ioiA1 ILE 200 HG12 -0.05 0.31 0.10 -0.04 1.49 1.82 1ioiA1 ILE 200 HG13 -0.04 -0.01 -0.06 -0.04 1.21 1.06 1ioiA1 ILE 200 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 1ioiA1 ILE 200 HD13 -0.05 -0.03 -0.09 -0.04 0.88 0.67 1ioiA1 GLU 201 H -0.02 0.46 -0.28 -0.55 8.60 8.21 1ioiA1 GLU 201 HA -0.01 0.03 0.34 -0.75 4.29 3.89 1ioiA1 GLU 201 HB2 -0.02 0.14 0.06 -0.04 2.09 2.24 1ioiA1 GLU 201 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.84 1ioiA1 GLU 201 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.21 1ioiA1 GLU 201 HG3 -0.02 0.09 0.03 -0.04 2.34 2.40 1ioiA1 VAL 202 H -0.02 0.43 -0.13 -0.55 8.24 7.98 1ioiA1 VAL 202 HA -0.01 0.06 0.41 -0.75 4.13 3.84 1ioiA1 VAL 202 HB -0.01 -0.02 -0.02 -0.04 2.12 2.02 1ioiA1 VAL 202 HG13 -0.02 0.04 0.02 -0.04 0.97 0.97 1ioiA1 VAL 202 HG23 -0.02 -0.05 -0.18 -0.04 0.95 0.67 1ioiA1 ALA 203 H -0.02 0.56 -0.16 -0.55 8.40 8.24 1ioiA1 ALA 203 HA -0.01 -0.03 0.38 -0.75 4.34 3.93 1ioiA1 ALA 203 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1ioiA1 LEU 204 H -0.01 0.57 -0.07 -0.55 8.37 8.32 1ioiA1 LEU 204 HA -0.00 0.06 0.46 -0.75 4.35 4.12 1ioiA1 LEU 204 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1ioiA1 LEU 204 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1ioiA1 LEU 204 HG -0.01 0.05 0.00 -0.04 1.64 1.64 1ioiA1 LEU 204 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1ioiA1 LEU 204 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1ioiA1 GLU 205 H -0.01 0.41 -0.18 -0.55 8.60 8.28 1ioiA1 GLU 205 HA -0.01 0.06 0.51 -0.75 4.29 4.10 1ioiA1 GLU 205 HB2 -0.01 0.06 -0.01 -0.04 2.09 2.09 1ioiA1 GLU 205 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1ioiA1 GLU 205 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1ioiA1 GLU 205 HG3 -0.01 0.07 0.01 -0.04 2.34 2.38 1ioiA1 GLU 206 H -0.01 0.23 -0.63 -0.55 8.60 7.65 1ioiA1 GLU 206 HA -0.00 0.15 0.96 -0.75 4.29 4.64 1ioiA1 GLU 206 HB2 -0.01 0.16 0.19 -0.04 2.09 2.40 1ioiA1 GLU 206 HB3 -0.00 -0.01 -0.01 -0.04 1.99 1.92 1ioiA1 GLU 206 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.24 1ioiA1 GLU 206 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 1ioiA1 LEU 207 H -0.00 0.68 0.19 -0.55 8.37 8.69 1ioiA1 LEU 207 HA 0.00 0.02 0.40 -0.75 4.35 4.01 1ioiA1 LEU 207 HB2 0.00 -0.01 0.14 -0.04 1.64 1.73 1ioiA1 LEU 207 HB3 0.00 -0.00 0.21 -0.04 1.64 1.80 1ioiA1 LEU 207 HG 0.01 -0.01 -0.00 -0.04 1.64 1.60 1ioiA1 LEU 207 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1ioiA1 LEU 207 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 1ioiA1 LEU 208 H -0.00 0.62 0.27 -0.55 8.37 8.72 1ioiA1 LEU 208 HA -0.00 0.02 0.13 -0.75 4.35 3.74 1ioiA1 LEU 208 HB2 -0.00 0.19 0.33 -0.04 1.64 2.12 1ioiA1 LEU 208 HB3 -0.00 -0.05 0.09 -0.04 1.64 1.63 1ioiA1 LEU 208 HG 0.00 -0.04 -0.37 -0.04 1.64 1.19 1ioiA1 LEU 208 HD13 0.00 0.01 -0.00 -0.04 0.93 0.89 1ioiA1 LEU 208 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85