============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 -40.968 17.638 61.872 -99.200 -91.000 TYR 56 0.840 -52.499 3.572 53.512 -99.200 -91.000 HIS 74 0.900 -45.694 21.835 62.062 -99.200 -91.000 PHE 136 1.000 -23.532 -6.072 50.582 -99.200 -91.000 PHE 146 1.000 -37.842 -2.517 42.410 -99.200 -91.000 TYR 175 0.840 -31.808 7.502 43.950 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3iC1 ILE 2 HA -0.06 -0.04 0.16 -0.75 4.18 3.48 1l3iC1 ILE 2 HB -0.00 -0.06 -0.05 -0.04 1.89 1.74 1l3iC1 ILE 2 HG12 -0.24 0.01 -0.02 -0.04 1.49 1.20 1l3iC1 ILE 2 HG13 -0.09 -0.03 -0.04 -0.04 1.21 1.00 1l3iC1 ILE 2 HG23 -0.60 0.03 -0.11 -0.04 0.93 0.21 1l3iC1 ILE 2 HD13 -0.37 0.01 -0.09 -0.04 0.88 0.39 1l3iC1 PRO 3 HA 0.06 0.02 0.43 -0.51 4.44 4.44 1l3iC1 PRO 3 HB2 0.05 -0.05 -0.08 -0.04 2.28 2.16 1l3iC1 PRO 3 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 1l3iC1 PRO 3 HG2 0.02 0.03 0.03 -0.04 2.03 2.06 1l3iC1 PRO 3 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1l3iC1 PRO 3 HD2 -0.01 0.10 0.09 -0.04 3.68 3.83 1l3iC1 PRO 3 HD3 -0.01 0.17 0.12 -0.04 3.65 3.89 1l3iC1 ASP 4 H 0.07 0.10 0.15 -0.55 8.40 8.18 1l3iC1 ASP 4 HA 0.22 0.18 0.38 -0.75 4.63 4.66 1l3iC1 ASP 4 HB2 0.04 -0.05 0.08 -0.04 2.71 2.74 1l3iC1 ASP 4 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1l3iC1 ASP 5 H 0.08 0.04 -0.26 -0.55 8.40 7.72 1l3iC1 ASP 5 HA 0.09 0.19 0.61 -0.75 4.63 4.77 1l3iC1 ASP 5 HB2 0.04 0.02 0.16 -0.04 2.71 2.89 1l3iC1 ASP 5 HB3 0.04 -0.03 0.06 -0.04 2.70 2.73 1l3iC1 GLU 6 H 0.17 0.40 -0.78 -0.55 8.60 7.85 1l3iC1 GLU 6 HA 0.04 0.14 0.76 -0.75 4.29 4.48 1l3iC1 GLU 6 HB2 -0.00 0.19 -0.06 -0.04 2.09 2.17 1l3iC1 GLU 6 HB3 0.12 0.01 0.11 -0.04 1.99 2.19 1l3iC1 GLU 6 HG2 0.04 0.02 -0.08 -0.04 2.34 2.28 1l3iC1 GLU 6 HG3 0.04 -0.15 -0.31 -0.04 2.34 1.88 1l3iC1 PHE 7 H 0.23 0.23 -0.25 -0.55 8.34 8.00 1l3iC1 PHE 7 HA 0.10 0.17 0.83 -0.75 4.62 4.97 1l3iC1 PHE 7 HB2 0.02 0.17 0.15 -0.04 3.15 3.45 1l3iC1 PHE 7 HB3 0.03 0.03 -0.12 -0.04 3.06 2.96 1l3iC1 PHE 7 HD2 0.02 0.09 -0.11 -0.04 7.28 7.23 1l3iC1 PHE 7 HE2 -0.03 0.12 -0.31 -0.04 7.38 7.11 1l3iC1 PHE 7 HZ -0.06 0.03 -0.10 -0.04 7.32 7.15 1l3iC1 ILE 8 H 0.07 0.22 0.09 -0.55 8.25 8.08 1l3iC1 ILE 8 HA 0.05 -0.03 0.52 -0.75 4.18 3.96 1l3iC1 ILE 8 HB 0.04 0.14 0.19 -0.04 1.89 2.22 1l3iC1 ILE 8 HG12 -0.01 -0.05 0.01 -0.04 1.49 1.39 1l3iC1 ILE 8 HG13 -0.02 0.01 0.01 -0.04 1.21 1.16 1l3iC1 ILE 8 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1l3iC1 ILE 8 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 1l3iC1 LYS 9 H 0.05 0.04 0.16 -0.55 8.42 8.12 1l3iC1 LYS 9 HA 0.06 0.22 0.72 -0.75 4.32 4.57 1l3iC1 LYS 9 HB2 0.03 -0.07 0.03 -0.04 1.87 1.83 1l3iC1 LYS 9 HB3 0.03 -0.06 0.07 -0.04 1.79 1.78 1l3iC1 LYS 9 HG2 0.07 0.08 -0.15 -0.04 1.46 1.42 1l3iC1 LYS 9 HG3 0.06 0.06 0.02 -0.04 1.46 1.56 1l3iC1 LYS 9 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1l3iC1 LYS 9 HD3 0.03 -0.10 0.01 -0.04 1.68 1.57 1l3iC1 LYS 9 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1l3iC1 LYS 9 HE3 0.01 0.46 0.14 -0.04 2.99 3.55 1l3iC1 ASN 10 H 0.03 0.38 0.08 -0.55 8.53 8.47 1l3iC1 ASN 10 HA 0.02 0.12 0.50 -0.75 4.76 4.65 1l3iC1 ASN 10 HB2 0.02 0.20 -0.07 -0.04 2.88 2.99 1l3iC1 ASN 10 HB3 0.02 -0.01 0.00 -0.04 2.79 2.76 1l3iC1 ASN 10 HD21 0.01 -0.09 -0.03 -0.04 7.03 6.89 1l3iC1 ASN 10 HD22 0.02 0.17 -0.01 -0.04 7.74 7.87 1l3iC1 PRO 11 HA 0.01 0.13 0.42 -0.51 4.44 4.49 1l3iC1 PRO 11 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1l3iC1 PRO 11 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 1l3iC1 PRO 11 HG2 0.01 -0.03 0.07 -0.04 2.03 2.05 1l3iC1 PRO 11 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1l3iC1 PRO 11 HD2 0.01 0.14 0.20 -0.04 3.68 3.98 1l3iC1 PRO 11 HD3 0.01 0.16 0.09 -0.04 3.65 3.87 1l3iC1 SER 12 H 0.01 0.06 -0.33 -0.55 8.46 7.65 1l3iC1 SER 12 HA 0.01 0.14 0.52 -0.75 4.49 4.40 1l3iC1 SER 12 HB2 0.01 -0.03 0.07 -0.04 3.95 3.95 1l3iC1 SER 12 HB3 0.01 -0.00 0.02 -0.04 3.93 3.91 1l3iC1 VAL 13 H 0.01 0.49 -0.32 -0.55 8.24 7.86 1l3iC1 VAL 13 HA 0.00 0.16 1.06 -0.75 4.13 4.60 1l3iC1 VAL 13 HB 0.01 0.09 0.00 -0.04 2.12 2.19 1l3iC1 VAL 13 HG13 0.01 0.09 -0.24 -0.04 0.97 0.79 1l3iC1 VAL 13 HG23 0.01 -0.02 -0.41 -0.04 0.95 0.49 1l3iC1 PRO 14 HA -0.01 0.18 0.60 -0.51 4.44 4.70 1l3iC1 PRO 14 HB2 -0.02 0.01 0.04 -0.04 2.28 2.26 1l3iC1 PRO 14 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1l3iC1 PRO 14 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 1l3iC1 PRO 14 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1l3iC1 PRO 14 HD2 -0.00 -0.02 0.26 -0.04 3.68 3.88 1l3iC1 PRO 14 HD3 -0.00 0.21 0.12 -0.04 3.65 3.94 1l3iC1 GLY 15 H -0.03 0.14 0.12 -0.55 8.43 8.12 1l3iC1 GLY 15 HA2 -0.08 -0.01 0.03 -0.51 4.01 3.44 1l3iC1 GLY 15 HA3 -0.07 0.02 0.88 -0.51 4.01 4.33 1l3iC1 PRO 16 HA -0.23 -0.13 0.40 -0.51 4.44 3.97 1l3iC1 PRO 16 HB2 -0.68 0.13 0.05 -0.04 2.28 1.74 1l3iC1 PRO 16 HB3 -1.00 0.05 0.05 -0.04 2.02 1.07 1l3iC1 PRO 16 HG2 -0.20 -0.03 -0.01 -0.04 2.03 1.74 1l3iC1 PRO 16 HG3 -0.32 0.19 0.11 -0.04 2.03 1.97 1l3iC1 PRO 16 HD2 -0.05 0.09 0.33 -0.04 3.68 4.02 1l3iC1 PRO 16 HD3 -0.05 0.17 0.12 -0.04 3.65 3.85 1l3iC1 THR 17 H -0.18 0.01 0.14 -0.55 8.28 7.70 1l3iC1 THR 17 HA -0.08 0.04 0.51 -0.75 4.39 4.11 1l3iC1 THR 17 HB -0.10 -0.01 0.10 -0.04 4.32 4.27 1l3iC1 THR 17 HG23 -0.05 0.04 -0.07 -0.04 1.22 1.10 1l3iC1 ALA 18 H -0.05 0.09 0.11 -0.55 8.40 8.01 1l3iC1 ALA 18 HA -0.04 0.17 0.28 -0.75 4.34 3.99 1l3iC1 ALA 18 HB3 -0.03 0.02 0.04 -0.04 1.41 1.41 1l3iC1 GLU 20 HA -0.01 0.02 0.29 -0.75 4.29 3.84 1l3iC1 GLU 20 HB2 -0.01 -0.05 -0.12 -0.04 2.09 1.87 1l3iC1 GLU 20 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1l3iC1 GLU 20 HG2 -0.01 0.03 0.00 -0.04 2.34 2.32 1l3iC1 GLU 20 HG3 -0.01 0.03 0.06 -0.04 2.34 2.39 1l3iC1 VAL 21 H -0.03 0.34 -1.04 -0.55 8.24 6.96 1l3iC1 VAL 21 HA -0.03 0.06 0.43 -0.75 4.13 3.84 1l3iC1 VAL 21 HB -0.03 0.11 0.05 -0.04 2.12 2.20 1l3iC1 VAL 21 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1l3iC1 VAL 21 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1l3iC1 ARG 22 H -0.04 0.65 0.05 -0.55 8.46 8.56 1l3iC1 ARG 22 HA -0.04 -0.03 0.24 -0.75 4.34 3.76 1l3iC1 ARG 22 HB2 -0.04 0.06 -0.14 -0.04 1.90 1.74 1l3iC1 ARG 22 HB3 -0.03 0.08 -0.11 -0.04 1.80 1.69 1l3iC1 ARG 22 HG2 -0.07 -0.15 -0.12 -0.04 1.67 1.29 1l3iC1 ARG 22 HG3 -0.08 0.07 -0.15 -0.04 1.67 1.47 1l3iC1 ARG 22 HD2 -0.09 0.26 -0.19 -0.04 3.22 3.16 1l3iC1 ARG 22 HD3 -0.19 -0.37 -0.06 -0.04 3.22 2.55 1l3iC1 CYS 23 H -0.02 0.06 -0.60 -0.55 8.50 7.39 1l3iC1 CYS 23 HA -0.02 0.09 0.27 -0.75 4.58 4.16 1l3iC1 CYS 23 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.87 1l3iC1 CYS 23 HB3 -0.02 0.16 0.04 -0.04 2.97 3.11 1l3iC1 LEU 24 H -0.03 0.31 -0.21 -0.55 8.37 7.89 1l3iC1 LEU 24 HA -0.06 0.05 0.37 -0.75 4.35 3.96 1l3iC1 LEU 24 HB2 -0.04 0.00 0.08 -0.04 1.64 1.64 1l3iC1 LEU 24 HB3 -0.05 0.04 0.10 -0.04 1.64 1.69 1l3iC1 LEU 24 HG -0.11 -0.01 -0.20 -0.04 1.64 1.28 1l3iC1 LEU 24 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1l3iC1 LEU 24 HD23 -0.04 -0.03 -0.09 -0.04 0.89 0.70 1l3iC1 ILE 25 H -0.04 0.52 -0.28 -0.55 8.25 7.89 1l3iC1 ILE 25 HA -0.07 -0.05 0.15 -0.75 4.18 3.46 1l3iC1 ILE 25 HB -0.03 0.20 0.08 -0.04 1.89 2.09 1l3iC1 ILE 25 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.24 1l3iC1 ILE 25 HG13 -0.04 0.32 -0.09 -0.04 1.21 1.36 1l3iC1 ILE 25 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1l3iC1 ILE 25 HD13 -0.03 -0.05 -0.14 -0.04 0.88 0.62 1l3iC1 CYS 27 HA -0.04 -0.09 0.31 -0.75 4.58 4.01 1l3iC1 CYS 27 HB2 -0.07 0.05 0.10 -0.04 2.97 3.01 1l3iC1 CYS 27 HB3 -0.06 -0.08 -0.05 -0.04 2.97 2.74 1l3iC1 LEU 28 H -0.11 0.65 -0.88 -0.55 8.37 7.48 1l3iC1 LEU 28 HA -0.15 0.01 0.47 -0.75 4.35 3.92 1l3iC1 LEU 28 HB2 -0.17 0.08 0.03 -0.04 1.64 1.53 1l3iC1 LEU 28 HB3 -0.30 -0.07 -0.05 -0.04 1.64 1.18 1l3iC1 LEU 28 HG -0.26 0.16 -0.08 -0.04 1.64 1.42 1l3iC1 LEU 28 HD13 -0.48 -0.05 -0.17 -0.04 0.93 0.20 1l3iC1 LEU 28 HD23 -0.70 -0.02 -0.10 -0.04 0.89 0.03 1l3iC1 ALA 29 H -0.06 0.60 0.40 -0.55 8.40 8.80 1l3iC1 ALA 29 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1l3iC1 ALA 29 HB3 -0.02 -0.04 -0.07 -0.04 1.41 1.25 1l3iC1 GLU 30 H -0.03 0.11 -0.37 -0.55 8.60 7.77 1l3iC1 GLU 30 HA -0.01 0.01 0.20 -0.75 4.29 3.73 1l3iC1 GLU 30 HB2 -0.00 0.12 0.05 -0.04 2.09 2.21 1l3iC1 GLU 30 HB3 -0.01 -0.09 0.06 -0.04 1.99 1.91 1l3iC1 GLU 30 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.28 1l3iC1 GLU 30 HG3 -0.02 0.12 -0.51 -0.04 2.34 1.89 1l3iC1 PRO 31 HA 0.00 -0.02 0.26 -0.51 4.44 4.17 1l3iC1 PRO 31 HB2 -0.00 0.04 -0.11 -0.04 2.28 2.17 1l3iC1 PRO 31 HB3 -0.00 -0.00 -0.17 -0.04 2.02 1.81 1l3iC1 PRO 31 HG2 -0.01 0.07 -0.14 -0.04 2.03 1.91 1l3iC1 PRO 31 HG3 -0.01 -0.01 -0.19 -0.04 2.03 1.77 1l3iC1 PRO 31 HD2 -0.01 0.11 0.01 -0.04 3.68 3.74 1l3iC1 PRO 31 HD3 -0.02 -0.02 -0.09 -0.04 3.65 3.49 1l3iC1 GLY 32 H 0.00 0.10 0.20 -0.55 8.43 8.18 1l3iC1 GLY 32 HA2 0.00 0.20 0.93 -0.51 4.01 4.62 1l3iC1 GLY 32 HA3 0.00 -0.02 0.33 -0.51 4.01 3.82 1l3iC1 LYS 33 H 0.00 0.13 0.17 -0.55 8.42 8.16 1l3iC1 LYS 33 HA 0.00 0.31 0.34 -0.75 4.32 4.21 1l3iC1 LYS 33 HB2 0.00 -0.09 0.10 -0.04 1.87 1.85 1l3iC1 LYS 33 HB3 0.00 -0.00 0.05 -0.04 1.79 1.79 1l3iC1 LYS 33 HG2 -0.00 0.15 -0.04 -0.04 1.46 1.53 1l3iC1 LYS 33 HG3 -0.00 -0.00 0.08 -0.04 1.46 1.49 1l3iC1 LYS 33 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.61 1l3iC1 LYS 33 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1l3iC1 LYS 33 HE2 -0.00 0.11 -0.01 -0.04 2.99 3.05 1l3iC1 LYS 33 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1l3iC1 ASN 34 H 0.01 0.03 -0.46 -0.55 8.53 7.56 1l3iC1 ASN 34 HA 0.01 0.23 0.88 -0.75 4.76 5.12 1l3iC1 ASN 34 HB2 0.01 -0.01 0.00 -0.04 2.88 2.85 1l3iC1 ASN 34 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 1l3iC1 ASN 34 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1l3iC1 ASN 34 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1l3iC1 ASP 35 H 0.01 0.55 -0.05 -0.55 8.40 8.36 1l3iC1 ASP 35 HA 0.02 0.14 0.80 -0.75 4.63 4.84 1l3iC1 ASP 35 HB2 0.01 0.16 0.21 -0.04 2.71 3.05 1l3iC1 ASP 35 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 1l3iC1 VAL 36 H 0.04 0.15 0.28 -0.55 8.24 8.16 1l3iC1 VAL 36 HA 0.06 0.23 0.95 -0.75 4.13 4.61 1l3iC1 VAL 36 HB 0.07 -0.06 0.31 -0.04 2.12 2.41 1l3iC1 VAL 36 HG13 0.23 0.02 -0.09 -0.04 0.97 1.09 1l3iC1 VAL 36 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 1l3iC1 ALA 37 H 0.07 0.76 0.40 -0.55 8.40 9.08 1l3iC1 ALA 37 HA 0.06 0.31 1.22 -0.75 4.34 5.18 1l3iC1 ALA 37 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 1l3iC1 VAL 38 H 0.05 0.59 0.37 -0.55 8.24 8.70 1l3iC1 VAL 38 HA 0.14 0.16 1.04 -0.75 4.13 4.72 1l3iC1 VAL 38 HB 0.07 0.10 -0.04 -0.04 2.12 2.21 1l3iC1 VAL 38 HG13 0.02 0.01 0.09 -0.04 0.97 1.05 1l3iC1 VAL 38 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 1l3iC1 ASP 39 H 0.06 0.77 0.26 -0.55 8.40 8.95 1l3iC1 ASP 39 HA 0.02 0.24 0.98 -0.75 4.63 5.12 1l3iC1 ASP 39 HB2 0.02 0.06 -0.12 -0.04 2.71 2.63 1l3iC1 ASP 39 HB3 0.03 -0.05 0.15 -0.04 2.70 2.79 1l3iC1 VAL 40 H 0.01 0.69 0.23 -0.55 8.24 8.62 1l3iC1 VAL 40 HA 0.02 0.02 0.73 -0.75 4.13 4.14 1l3iC1 VAL 40 HB 0.00 -0.07 0.31 -0.04 2.12 2.32 1l3iC1 VAL 40 HG13 0.00 0.01 -0.01 -0.04 0.97 0.92 1l3iC1 VAL 40 HG23 0.01 0.04 -0.06 -0.04 0.95 0.90 1l3iC1 GLY 41 H 0.01 0.39 0.26 -0.55 8.43 8.55 1l3iC1 GLY 41 HA2 0.01 -0.09 0.48 -0.51 4.01 3.89 1l3iC1 GLY 41 HA3 0.00 0.02 0.63 -0.51 4.01 4.16 1l3iC1 CYS 42 H 0.01 0.57 0.19 -0.55 8.50 8.73 1l3iC1 CYS 42 HA 0.00 0.04 0.33 -0.75 4.58 4.20 1l3iC1 CYS 42 HB2 0.02 -0.06 -0.01 -0.04 2.97 2.88 1l3iC1 CYS 42 HB3 0.02 0.05 0.05 -0.04 2.97 3.04 1l3iC1 GLY 43 H 0.01 -0.05 -0.29 -0.55 8.43 7.55 1l3iC1 GLY 43 HA2 0.00 -0.05 0.29 -0.51 4.01 3.74 1l3iC1 GLY 43 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 1l3iC1 THR 44 H -0.02 0.17 0.27 -0.55 8.28 8.15 1l3iC1 THR 44 HA 0.04 0.14 0.45 -0.75 4.39 4.26 1l3iC1 THR 44 HB -0.08 -0.28 0.03 -0.04 4.32 3.95 1l3iC1 THR 44 HG23 0.12 0.06 -0.16 -0.04 1.22 1.20 1l3iC1 GLY 45 H -0.01 0.27 0.01 -0.55 8.43 8.15 1l3iC1 GLY 45 HA2 0.06 -0.06 0.22 -0.51 4.01 3.72 1l3iC1 GLY 45 HA3 0.16 0.36 0.75 -0.51 4.01 4.77 1l3iC1 GLY 46 H -0.19 0.00 0.05 -0.55 8.43 7.75 1l3iC1 GLY 46 HA2 -0.57 0.23 0.27 -0.51 4.01 3.44 1l3iC1 GLY 46 HA3 -0.37 -0.09 0.36 -0.51 4.01 3.40 1l3iC1 VAL 47 H -0.05 0.02 -0.13 -0.55 8.24 7.53 1l3iC1 VAL 47 HA -0.02 0.21 0.56 -0.75 4.13 4.13 1l3iC1 VAL 47 HB -0.01 -0.04 0.03 -0.04 2.12 2.05 1l3iC1 VAL 47 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.82 1l3iC1 VAL 47 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.83 1l3iC1 THR 48 H 0.02 -0.00 -0.22 -0.55 8.28 7.52 1l3iC1 THR 48 HA 0.02 0.03 0.20 -0.75 4.39 3.89 1l3iC1 THR 48 HB 0.05 0.07 0.06 -0.04 4.32 4.46 1l3iC1 THR 48 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 1l3iC1 LEU 49 H 0.11 0.67 -0.18 -0.55 8.37 8.42 1l3iC1 LEU 49 HA 0.05 -0.00 0.26 -0.75 4.35 3.90 1l3iC1 LEU 49 HB2 0.27 0.12 0.01 -0.04 1.64 2.00 1l3iC1 LEU 49 HB3 0.05 0.06 -0.12 -0.04 1.64 1.59 1l3iC1 LEU 49 HG 0.05 -0.07 -0.10 -0.04 1.64 1.48 1l3iC1 LEU 49 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.92 1l3iC1 LEU 49 HD23 -0.16 0.05 -0.18 -0.04 0.89 0.57 1l3iC1 GLU 50 H 0.06 0.23 -0.34 -0.55 8.60 8.00 1l3iC1 GLU 50 HA 0.01 0.09 0.31 -0.75 4.29 3.95 1l3iC1 GLU 50 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1l3iC1 GLU 50 HB3 0.01 0.01 -0.06 -0.04 1.99 1.90 1l3iC1 GLU 50 HG2 0.06 0.23 0.10 -0.04 2.34 2.69 1l3iC1 GLU 50 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1l3iC1 LEU 51 H 0.01 0.46 -0.21 -0.55 8.37 8.09 1l3iC1 LEU 51 HA 0.00 0.05 0.33 -0.75 4.35 3.97 1l3iC1 LEU 51 HB2 0.01 0.06 0.01 -0.04 1.64 1.67 1l3iC1 LEU 51 HB3 0.00 -0.05 -0.16 -0.04 1.64 1.39 1l3iC1 LEU 51 HG 0.00 0.08 -0.08 -0.04 1.64 1.60 1l3iC1 LEU 51 HD13 0.01 -0.05 -0.24 -0.04 0.93 0.61 1l3iC1 LEU 51 HD23 0.00 0.00 -0.14 -0.04 0.89 0.71 1l3iC1 ALA 52 H 0.01 0.60 -0.25 -0.55 8.40 8.21 1l3iC1 ALA 52 HA -0.01 -0.02 0.23 -0.75 4.34 3.78 1l3iC1 ALA 52 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1l3iC1 GLY 53 H -0.00 0.39 -0.31 -0.55 8.43 7.96 1l3iC1 GLY 53 HA2 -0.01 0.05 0.45 -0.51 4.01 4.00 1l3iC1 GLY 53 HA3 -0.01 0.00 0.29 -0.51 4.01 3.79 1l3iC1 ARG 54 H -0.00 0.41 -0.54 -0.55 8.46 7.77 1l3iC1 ARG 54 HA -0.00 0.16 0.97 -0.75 4.34 4.72 1l3iC1 ARG 54 HB2 -0.00 0.01 -0.07 -0.04 1.90 1.79 1l3iC1 ARG 54 HB3 -0.00 -0.07 -0.12 -0.04 1.80 1.57 1l3iC1 ARG 54 HG2 -0.00 -0.00 -0.17 -0.04 1.67 1.45 1l3iC1 ARG 54 HG3 -0.00 0.04 -0.42 -0.04 1.67 1.24 1l3iC1 ARG 54 HD2 -0.01 -0.02 -0.15 -0.04 3.22 3.01 1l3iC1 ARG 54 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.05 1l3iC1 VAL 55 H -0.01 0.39 0.04 -0.55 8.24 8.11 1l3iC1 VAL 55 HA 0.00 0.29 0.86 -0.75 4.13 4.52 1l3iC1 VAL 55 HB 0.01 0.11 0.07 -0.04 2.12 2.27 1l3iC1 VAL 55 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.71 1l3iC1 VAL 55 HG23 -0.00 0.05 -0.30 -0.04 0.95 0.66 1l3iC1 ARG 56 H 0.00 0.37 0.15 -0.55 8.46 8.43 1l3iC1 ARG 56 HA -0.01 0.08 0.61 -0.75 4.34 4.26 1l3iC1 ARG 56 HB2 0.00 0.16 0.18 -0.04 1.90 2.21 1l3iC1 ARG 56 HB3 0.01 0.05 0.00 -0.04 1.80 1.82 1l3iC1 ARG 56 HG2 -0.00 -0.03 -0.18 -0.04 1.67 1.42 1l3iC1 ARG 56 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 1l3iC1 ARG 56 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1l3iC1 ARG 56 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 1l3iC1 ARG 57 H -0.01 0.32 0.23 -0.55 8.46 8.45 1l3iC1 ARG 57 HA -0.10 0.34 0.91 -0.75 4.34 4.73 1l3iC1 ARG 57 HB2 -0.06 0.03 -0.11 -0.04 1.90 1.72 1l3iC1 ARG 57 HB3 -0.01 -0.08 0.07 -0.04 1.80 1.75 1l3iC1 ARG 57 HG2 -0.19 -0.05 -0.07 -0.04 1.67 1.32 1l3iC1 ARG 57 HG3 -0.66 -0.03 -0.31 -0.04 1.67 0.63 1l3iC1 ARG 57 HD2 -0.56 -0.07 -0.12 -0.04 3.22 2.43 1l3iC1 ARG 57 HD3 -0.27 0.28 0.02 -0.04 3.22 3.21 1l3iC1 VAL 58 H -0.18 0.73 0.36 -0.55 8.24 8.61 1l3iC1 VAL 58 HA -0.02 0.26 0.99 -0.75 4.13 4.61 1l3iC1 VAL 58 HB -0.06 -0.06 0.01 -0.04 2.12 1.97 1l3iC1 VAL 58 HG13 0.01 -0.03 -0.27 -0.04 0.97 0.63 1l3iC1 VAL 58 HG23 -0.02 0.02 -0.38 -0.04 0.95 0.53 1l3iC1 TYR 59 H 0.14 0.63 0.33 -0.55 8.29 8.84 1l3iC1 TYR 59 HA 0.01 0.25 0.98 -0.75 4.56 5.05 1l3iC1 TYR 59 HB2 0.01 -0.04 0.24 -0.04 3.06 3.23 1l3iC1 TYR 59 HB3 0.01 -0.00 0.02 -0.04 2.98 2.96 1l3iC1 TYR 59 HD2 0.01 0.08 -0.07 -0.04 7.15 7.12 1l3iC1 TYR 59 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1l3iC1 ALA 60 H 0.05 0.57 0.13 -0.55 8.40 8.59 1l3iC1 ALA 60 HA 0.05 0.13 1.00 -0.75 4.34 4.77 1l3iC1 ALA 60 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1l3iC1 ILE 61 H 0.04 0.59 0.35 -0.55 8.25 8.68 1l3iC1 ILE 61 HA 0.04 0.30 0.90 -0.75 4.18 4.66 1l3iC1 ILE 61 HB 0.03 -0.16 0.14 -0.04 1.89 1.85 1l3iC1 ILE 61 HG12 0.04 0.12 -0.27 -0.04 1.49 1.35 1l3iC1 ILE 61 HG13 0.07 0.00 -0.40 -0.04 1.21 0.84 1l3iC1 ILE 61 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1l3iC1 ILE 61 HD13 0.02 0.01 -0.20 -0.04 0.88 0.66 1l3iC1 ASP 62 H 0.02 0.42 0.20 -0.55 8.40 8.49 1l3iC1 ASP 62 HA 0.01 -0.06 0.55 -0.75 4.63 4.38 1l3iC1 ASP 62 HB2 0.02 0.06 -0.28 -0.04 2.71 2.47 1l3iC1 ASP 62 HB3 0.02 0.13 -0.06 -0.04 2.70 2.74 1l3iC1 ARG 63 H 0.01 0.08 0.16 -0.55 8.46 8.16 1l3iC1 ARG 63 HA 0.01 0.06 0.34 -0.75 4.34 3.99 1l3iC1 ARG 63 HB2 0.01 -0.06 0.10 -0.04 1.90 1.91 1l3iC1 ARG 63 HB3 0.01 0.06 -0.07 -0.04 1.80 1.75 1l3iC1 ARG 63 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1l3iC1 ARG 63 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 1l3iC1 ARG 63 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 1l3iC1 ARG 63 HD3 0.01 0.05 0.01 -0.04 3.22 3.24 1l3iC1 ASN 64 H 0.01 -0.01 -0.03 -0.55 8.53 7.95 1l3iC1 ASN 64 HA 0.01 0.26 0.73 -0.75 4.76 5.00 1l3iC1 ASN 64 HB2 0.01 0.07 0.11 -0.04 2.88 3.03 1l3iC1 ASN 64 HB3 0.01 -0.06 0.14 -0.04 2.79 2.85 1l3iC1 ASN 64 HD21 0.01 0.04 -0.15 -0.04 7.03 6.88 1l3iC1 ASN 64 HD22 0.01 0.09 -0.14 -0.04 7.74 7.66 1l3iC1 PRO 65 HA 0.01 0.15 0.47 -0.51 4.44 4.55 1l3iC1 PRO 65 HB2 0.01 0.05 0.03 -0.04 2.28 2.32 1l3iC1 PRO 65 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1l3iC1 PRO 65 HG2 0.01 -0.03 0.11 -0.04 2.03 2.08 1l3iC1 PRO 65 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 1l3iC1 PRO 65 HD2 0.01 0.04 0.33 -0.04 3.68 4.01 1l3iC1 PRO 65 HD3 0.01 0.34 0.25 -0.04 3.65 4.21 1l3iC1 GLU 66 H 0.01 0.10 -0.29 -0.55 8.60 7.87 1l3iC1 GLU 66 HA 0.01 0.14 0.47 -0.75 4.29 4.16 1l3iC1 GLU 66 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.99 1l3iC1 GLU 66 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 1l3iC1 GLU 66 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 1l3iC1 GLU 66 HG3 0.01 -0.03 -0.06 -0.04 2.34 2.22 1l3iC1 ALA 67 H 0.01 0.19 -0.40 -0.55 8.40 7.66 1l3iC1 ALA 67 HA 0.02 0.16 0.40 -0.75 4.34 4.17 1l3iC1 ALA 67 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1l3iC1 ILE 68 H 0.02 0.25 -0.21 -0.55 8.25 7.76 1l3iC1 ILE 68 HA 0.02 0.04 0.34 -0.75 4.18 3.83 1l3iC1 ILE 68 HB 0.02 0.12 0.18 -0.04 1.89 2.16 1l3iC1 ILE 68 HG12 0.02 0.01 -0.02 -0.04 1.49 1.45 1l3iC1 ILE 68 HG13 0.02 0.10 0.02 -0.04 1.21 1.30 1l3iC1 ILE 68 HG23 0.02 0.01 -0.09 -0.04 0.93 0.82 1l3iC1 ILE 68 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 1l3iC1 SER 69 H 0.02 0.41 -0.10 -0.55 8.46 8.24 1l3iC1 SER 69 HA 0.01 0.03 0.25 -0.75 4.49 4.03 1l3iC1 SER 69 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 1l3iC1 SER 69 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1l3iC1 THR 70 H 0.03 0.34 -0.36 -0.55 8.28 7.74 1l3iC1 THR 70 HA 0.03 0.03 0.38 -0.75 4.39 4.08 1l3iC1 THR 70 HB 0.04 0.02 0.08 -0.04 4.32 4.41 1l3iC1 THR 70 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1l3iC1 THR 71 H 0.04 0.47 -0.24 -0.55 8.28 8.00 1l3iC1 THR 71 HA 0.10 0.19 0.33 -0.75 4.39 4.25 1l3iC1 THR 71 HB 0.04 0.05 0.06 -0.04 4.32 4.42 1l3iC1 THR 71 HG23 0.05 -0.06 -0.16 -0.04 1.22 1.01 1l3iC1 GLU 72 H 0.03 0.49 -0.25 -0.55 8.60 8.32 1l3iC1 GLU 72 HA 0.02 -0.04 0.17 -0.75 4.29 3.69 1l3iC1 GLU 72 HB2 0.01 0.23 0.17 -0.04 2.09 2.46 1l3iC1 GLU 72 HB3 0.01 -0.09 0.12 -0.04 1.99 1.99 1l3iC1 GLU 72 HG2 0.01 -0.05 0.01 -0.04 2.34 2.26 1l3iC1 GLU 72 HG3 0.02 0.21 0.01 -0.04 2.34 2.54 1l3iC1 ASN 74 HA -0.03 -0.13 0.38 -0.75 4.76 4.23 1l3iC1 ASN 74 HB2 0.13 0.18 0.20 -0.04 2.88 3.35 1l3iC1 ASN 74 HB3 0.05 -0.08 -0.01 -0.04 2.79 2.70 1l3iC1 ASN 74 HD21 0.24 0.21 0.12 -0.04 7.03 7.56 1l3iC1 ASN 74 HD22 0.24 0.35 0.12 -0.04 7.74 8.42 1l3iC1 LEU 75 H 0.04 0.71 -0.82 -0.55 8.37 7.75 1l3iC1 LEU 75 HA 0.04 -0.04 0.36 -0.75 4.35 3.96 1l3iC1 LEU 75 HB2 0.02 0.13 0.14 -0.04 1.64 1.89 1l3iC1 LEU 75 HB3 0.01 0.04 -0.20 -0.04 1.64 1.45 1l3iC1 LEU 75 HG 0.05 0.15 -0.13 -0.04 1.64 1.67 1l3iC1 LEU 75 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1l3iC1 LEU 75 HD23 0.03 -0.05 -0.22 -0.04 0.89 0.61 1l3iC1 GLN 76 H -0.01 0.83 0.35 -0.55 8.47 9.10 1l3iC1 GLN 76 HA -0.02 0.06 0.53 -0.75 4.36 4.18 1l3iC1 GLN 76 HB2 -0.03 0.08 0.10 -0.04 2.15 2.27 1l3iC1 GLN 76 HB3 -0.03 -0.07 -0.01 -0.04 2.02 1.87 1l3iC1 GLN 76 HG2 -0.01 -0.04 0.07 -0.04 2.40 2.38 1l3iC1 GLN 76 HG3 -0.01 0.09 0.13 -0.04 2.39 2.56 1l3iC1 GLN 76 HE21 -0.01 -0.06 0.02 -0.04 6.97 6.87 1l3iC1 GLN 76 HE22 -0.00 0.03 0.05 -0.04 7.69 7.72 1l3iC1 ARG 77 H -0.08 0.20 -0.25 -0.55 8.46 7.77 1l3iC1 ARG 77 HA -0.15 -0.02 0.35 -0.75 4.34 3.77 1l3iC1 ARG 77 HB2 -0.16 -0.04 0.08 -0.04 1.90 1.74 1l3iC1 ARG 77 HB3 -0.37 0.20 0.05 -0.04 1.80 1.63 1l3iC1 ARG 77 HG2 -0.38 -0.01 0.10 -0.04 1.67 1.34 1l3iC1 ARG 77 HG3 -0.18 -0.09 0.04 -0.04 1.67 1.40 1l3iC1 ARG 77 HD2 -0.19 -0.05 -0.01 -0.04 3.22 2.92 1l3iC1 ARG 77 HD3 -0.63 0.16 -0.03 -0.04 3.22 2.67 1l3iC1 HIS 78 H -0.05 0.36 -0.48 -0.55 8.41 7.69 1l3iC1 HIS 78 HA -0.07 0.17 0.99 -0.75 4.63 4.97 1l3iC1 HIS 78 HB2 -0.09 0.07 0.08 -0.04 3.26 3.28 1l3iC1 HIS 78 HB3 -0.08 -0.06 0.16 -0.04 3.20 3.17 1l3iC1 HIS 78 HD2 -0.30 0.17 0.03 -0.04 6.97 6.82 1l3iC1 HIS 78 HE1 -0.15 -0.11 0.01 -0.04 7.75 7.45 1l3iC1 GLY 79 H -0.02 0.39 -0.22 -0.55 8.43 8.03 1l3iC1 GLY 79 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.82 1l3iC1 GLY 79 HA3 0.00 -0.03 0.39 -0.51 4.01 3.86 1l3iC1 LEU 80 H 0.01 0.73 0.09 -0.55 8.37 8.65 1l3iC1 LEU 80 HA 0.00 0.13 0.79 -0.75 4.35 4.51 1l3iC1 LEU 80 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 1l3iC1 LEU 80 HB3 0.01 -0.13 0.05 -0.04 1.64 1.53 1l3iC1 LEU 80 HG 0.03 0.21 -0.44 -0.04 1.64 1.39 1l3iC1 LEU 80 HD13 0.00 0.01 -0.04 -0.04 0.93 0.86 1l3iC1 LEU 80 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1l3iC1 GLY 81 H -0.01 0.11 0.10 -0.55 8.43 8.09 1l3iC1 GLY 81 HA2 -0.01 0.00 0.26 -0.51 4.01 3.76 1l3iC1 GLY 81 HA3 -0.00 0.29 0.87 -0.51 4.01 4.66 1l3iC1 ASP 82 H -0.01 0.15 -0.01 -0.55 8.40 7.99 1l3iC1 ASP 82 HA -0.02 0.18 0.59 -0.75 4.63 4.63 1l3iC1 ASP 82 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1l3iC1 ASP 82 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 1l3iC1 ASN 83 H -0.03 -0.06 -0.26 -0.55 8.53 7.64 1l3iC1 ASN 83 HA -0.06 0.22 0.86 -0.75 4.76 5.03 1l3iC1 ASN 83 HB2 -0.05 0.33 0.34 -0.04 2.88 3.47 1l3iC1 ASN 83 HB3 -0.03 -0.03 0.05 -0.04 2.79 2.73 1l3iC1 ASN 83 HD21 -0.02 0.37 0.09 -0.04 7.03 7.42 1l3iC1 ASN 83 HD22 -0.03 0.19 -0.20 -0.04 7.74 7.66 1l3iC1 VAL 84 H -0.05 0.34 -0.33 -0.55 8.24 7.65 1l3iC1 VAL 84 HA -0.12 0.30 1.04 -0.75 4.13 4.59 1l3iC1 VAL 84 HB -0.03 0.05 0.07 -0.04 2.12 2.17 1l3iC1 VAL 84 HG13 -0.02 -0.02 -0.30 -0.04 0.97 0.59 1l3iC1 VAL 84 HG23 -0.02 -0.03 -0.19 -0.04 0.95 0.67 1l3iC1 THR 85 H -0.21 0.73 0.31 -0.55 8.28 8.56 1l3iC1 THR 85 HA -0.04 0.14 0.85 -0.75 4.39 4.58 1l3iC1 THR 85 HB -0.19 -0.04 0.24 -0.04 4.32 4.29 1l3iC1 THR 85 HG23 0.10 0.01 -0.04 -0.04 1.22 1.25 1l3iC1 LEU 86 H 0.00 0.21 0.03 -0.55 8.37 8.07 1l3iC1 LEU 86 HA 0.03 0.21 0.62 -0.75 4.35 4.46 1l3iC1 LEU 86 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 1l3iC1 LEU 86 HB3 0.02 -0.00 0.05 -0.04 1.64 1.67 1l3iC1 LEU 86 HG 0.01 -0.03 -0.18 -0.04 1.64 1.40 1l3iC1 LEU 86 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 1l3iC1 LEU 86 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1l3iC1 GLU 88 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1l3iC1 GLU 88 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1l3iC1 GLU 88 HB3 0.01 -0.01 0.07 -0.04 1.99 2.03 1l3iC1 GLU 88 HG2 0.01 0.02 -0.09 -0.04 2.34 2.23 1l3iC1 GLU 88 HG3 0.01 -0.06 -0.18 -0.04 2.34 2.07 1l3iC1 GLY 89 H 0.01 0.45 0.15 -0.55 8.43 8.50 1l3iC1 GLY 89 HA2 0.01 -0.02 0.31 -0.51 4.01 3.80 1l3iC1 GLY 89 HA3 0.01 0.26 0.77 -0.51 4.01 4.54 1l3iC1 ASP 90 H 0.01 0.17 0.13 -0.55 8.40 8.16 1l3iC1 ASP 90 HA 0.01 -0.01 0.52 -0.75 4.63 4.39 1l3iC1 ASP 90 HB2 0.00 0.05 0.15 -0.04 2.71 2.88 1l3iC1 ASP 90 HB3 0.00 -0.03 0.10 -0.04 2.70 2.73 1l3iC1 ALA 91 H 0.01 0.09 0.13 -0.55 8.40 8.07 1l3iC1 ALA 91 HA 0.01 0.09 0.25 -0.75 4.34 3.93 1l3iC1 ALA 91 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1l3iC1 PRO 92 HA -0.00 0.14 0.44 -0.51 4.44 4.50 1l3iC1 PRO 92 HB2 -0.00 0.01 0.01 -0.04 2.28 2.25 1l3iC1 PRO 92 HB3 -0.00 0.10 0.00 -0.04 2.02 2.08 1l3iC1 PRO 92 HG2 0.00 0.03 0.01 -0.04 2.03 2.03 1l3iC1 PRO 92 HG3 0.00 0.05 -0.05 -0.04 2.03 1.99 1l3iC1 PRO 92 HD2 0.00 0.04 -0.05 -0.04 3.68 3.63 1l3iC1 PRO 92 HD3 0.00 0.06 0.08 -0.04 3.65 3.75 1l3iC1 GLU 93 H -0.00 0.15 -0.20 -0.55 8.60 8.00 1l3iC1 GLU 93 HA -0.01 0.12 0.48 -0.75 4.29 4.13 1l3iC1 GLU 93 HB2 0.00 0.05 -0.00 -0.04 2.09 2.10 1l3iC1 GLU 93 HB3 -0.00 0.05 0.01 -0.04 1.99 2.01 1l3iC1 GLU 93 HG2 0.00 0.03 0.00 -0.04 2.34 2.33 1l3iC1 GLU 93 HG3 -0.00 -0.02 -0.04 -0.04 2.34 2.24 1l3iC1 ALA 94 H -0.00 0.29 -0.21 -0.55 8.40 7.93 1l3iC1 ALA 94 HA -0.00 0.11 0.40 -0.75 4.34 4.09 1l3iC1 ALA 94 HB3 0.01 -0.00 -0.14 -0.04 1.41 1.23 1l3iC1 LEU 95 H -0.01 0.54 -0.19 -0.55 8.37 8.16 1l3iC1 LEU 95 HA -0.05 0.05 0.33 -0.75 4.35 3.93 1l3iC1 LEU 95 HB2 -0.02 0.04 0.09 -0.04 1.64 1.71 1l3iC1 LEU 95 HB3 -0.02 0.03 -0.11 -0.04 1.64 1.50 1l3iC1 LEU 95 HG -0.01 -0.06 -0.06 -0.04 1.64 1.47 1l3iC1 LEU 95 HD13 -0.01 -0.05 -0.12 -0.04 0.93 0.71 1l3iC1 LEU 95 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 1l3iC1 CYS 96 H -0.02 0.22 -0.36 -0.55 8.50 7.79 1l3iC1 CYS 96 HA -0.03 0.11 0.41 -0.75 4.58 4.32 1l3iC1 CYS 96 HB2 -0.02 0.07 0.11 -0.04 2.97 3.09 1l3iC1 CYS 96 HB3 -0.02 -0.04 0.05 -0.04 2.97 2.92 1l3iC1 LYS 97 H -0.04 0.21 -0.54 -0.55 8.42 7.49 1l3iC1 LYS 97 HA -0.04 0.09 0.59 -0.75 4.32 4.21 1l3iC1 LYS 97 HB2 -0.03 0.11 0.00 -0.04 1.87 1.90 1l3iC1 LYS 97 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1l3iC1 LYS 97 HG2 -0.01 -0.07 -0.07 -0.04 1.46 1.28 1l3iC1 LYS 97 HG3 -0.02 0.26 0.04 -0.04 1.46 1.71 1l3iC1 LYS 97 HD2 0.00 0.02 -0.03 -0.04 1.69 1.64 1l3iC1 LYS 97 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.57 1l3iC1 LYS 97 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 1l3iC1 LYS 97 HE3 -0.00 -0.00 -0.13 -0.04 2.99 2.81 1l3iC1 ILE 98 H -0.13 0.20 -0.29 -0.55 8.25 7.48 1l3iC1 ILE 98 HA -0.29 0.10 0.65 -0.75 4.18 3.88 1l3iC1 ILE 98 HB -1.16 -0.01 0.06 -0.04 1.89 0.74 1l3iC1 ILE 98 HG12 -0.18 0.13 0.09 -0.04 1.49 1.49 1l3iC1 ILE 98 HG13 -0.23 0.30 -0.20 -0.04 1.21 1.04 1l3iC1 ILE 98 HG23 -0.30 0.01 -0.06 -0.04 0.93 0.53 1l3iC1 ILE 98 HD13 -0.19 -0.06 -0.08 -0.04 0.88 0.50 1l3iC1 PRO 99 HA -0.06 0.09 0.57 -0.51 4.44 4.53 1l3iC1 PRO 99 HB2 0.01 0.03 0.14 -0.04 2.28 2.41 1l3iC1 PRO 99 HB3 -0.00 -0.03 0.12 -0.04 2.02 2.06 1l3iC1 PRO 99 HG2 0.01 0.09 -0.05 -0.04 2.03 2.04 1l3iC1 PRO 99 HG3 0.11 -0.01 0.04 -0.04 2.03 2.12 1l3iC1 PRO 99 HD2 -0.65 0.04 0.16 -0.04 3.68 3.19 1l3iC1 PRO 99 HD3 -0.08 0.12 0.11 -0.04 3.65 3.75 1l3iC1 ASP 100 H -0.01 -0.00 0.13 -0.55 8.40 7.97 1l3iC1 ASP 100 HA -0.02 0.18 0.55 -0.75 4.63 4.59 1l3iC1 ASP 100 HB2 0.01 -0.13 0.10 -0.04 2.71 2.65 1l3iC1 ASP 100 HB3 0.01 0.09 0.02 -0.04 2.70 2.78 1l3iC1 ILE 101 H 0.01 0.72 0.35 -0.55 8.25 8.78 1l3iC1 ILE 101 HA 0.04 0.16 1.03 -0.75 4.18 4.65 1l3iC1 ILE 101 HB 0.03 0.02 0.00 -0.04 1.89 1.91 1l3iC1 ILE 101 HG12 0.00 0.14 -0.07 -0.04 1.49 1.52 1l3iC1 ILE 101 HG13 0.02 -0.05 -0.20 -0.04 1.21 0.94 1l3iC1 ILE 101 HG23 0.01 0.02 -0.26 -0.04 0.93 0.66 1l3iC1 ILE 101 HD13 0.00 -0.02 -0.16 -0.04 0.88 0.67 1l3iC1 ASP 102 H 0.04 0.65 0.47 -0.55 8.40 9.01 1l3iC1 ASP 102 HA 0.03 0.15 0.81 -0.75 4.63 4.87 1l3iC1 ASP 102 HB2 0.03 -0.07 0.23 -0.04 2.71 2.86 1l3iC1 ASP 102 HB3 0.02 0.07 0.10 -0.04 2.70 2.86 1l3iC1 ILE 103 H 0.03 0.34 0.34 -0.55 8.25 8.42 1l3iC1 ILE 103 HA 0.01 0.32 1.05 -0.75 4.18 4.80 1l3iC1 ILE 103 HB 0.02 -0.12 0.05 -0.04 1.89 1.79 1l3iC1 ILE 103 HG12 0.01 0.21 -0.05 -0.04 1.49 1.61 1l3iC1 ILE 103 HG13 0.02 -0.14 -0.47 -0.04 1.21 0.57 1l3iC1 ILE 103 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.70 1l3iC1 ILE 103 HD13 0.01 -0.00 -0.20 -0.04 0.88 0.64 1l3iC1 ALA 104 H -0.01 0.71 0.32 -0.55 8.40 8.88 1l3iC1 ALA 104 HA 0.01 0.16 1.01 -0.75 4.34 4.77 1l3iC1 ALA 104 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1l3iC1 VAL 105 H 0.01 0.67 0.35 -0.55 8.24 8.71 1l3iC1 VAL 105 HA -0.01 0.33 1.08 -0.75 4.13 4.78 1l3iC1 VAL 105 HB 0.00 -0.07 0.17 -0.04 2.12 2.18 1l3iC1 VAL 105 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.73 1l3iC1 VAL 105 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 1l3iC1 VAL 106 H -0.01 0.73 0.34 -0.55 8.24 8.74 1l3iC1 VAL 106 HA -0.00 0.12 1.05 -0.75 4.13 4.54 1l3iC1 VAL 106 HB -0.01 -0.06 0.25 -0.04 2.12 2.25 1l3iC1 VAL 106 HG13 -0.01 -0.04 -0.11 -0.04 0.97 0.77 1l3iC1 VAL 106 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.79 1l3iC1 GLY 107 H -0.00 0.65 0.23 -0.55 8.43 8.76 1l3iC1 GLY 107 HA2 -0.01 0.03 0.69 -0.51 4.01 4.21 1l3iC1 GLY 107 HA3 -0.01 0.10 0.36 -0.51 4.01 3.95 1l3iC1 GLY 108 H -0.00 0.34 -0.00 -0.55 8.43 8.22 1l3iC1 GLY 108 HA2 -0.00 0.02 0.54 -0.51 4.01 4.06 1l3iC1 GLY 108 HA3 -0.00 0.02 0.37 -0.51 4.01 3.88 1l3iC1 SER 109 H 0.00 0.03 0.19 -0.55 8.46 8.13 1l3iC1 SER 109 HA 0.00 0.33 0.94 -0.75 4.49 5.01 1l3iC1 SER 109 HB2 0.00 -0.15 -0.04 -0.04 3.95 3.73 1l3iC1 SER 109 HB3 -0.00 0.19 -0.06 -0.04 3.93 4.01 1l3iC1 GLY 110 H 0.00 0.05 0.17 -0.55 8.43 8.11 1l3iC1 GLY 110 HA2 0.00 0.09 0.37 -0.51 4.01 3.96 1l3iC1 GLY 110 HA3 0.00 0.11 0.32 -0.51 4.01 3.94 1l3iC1 GLY 111 H 0.01 -0.03 -0.25 -0.55 8.43 7.61 1l3iC1 GLY 111 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1l3iC1 GLY 111 HA3 0.01 0.26 0.69 -0.51 4.01 4.46 1l3iC1 GLU 112 H 0.01 0.54 -0.32 -0.55 8.60 8.28 1l3iC1 GLU 112 HA 0.01 0.23 0.85 -0.75 4.29 4.62 1l3iC1 GLU 112 HB2 0.00 0.10 0.11 -0.04 2.09 2.26 1l3iC1 GLU 112 HB3 0.00 -0.05 0.17 -0.04 1.99 2.07 1l3iC1 GLU 112 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1l3iC1 GLU 112 HG3 0.00 0.05 -0.21 -0.04 2.34 2.14 1l3iC1 LEU 113 H 0.01 0.08 -0.31 -0.55 8.37 7.60 1l3iC1 LEU 113 HA -0.00 0.09 0.28 -0.75 4.35 3.96 1l3iC1 LEU 113 HB2 0.00 -0.10 0.03 -0.04 1.64 1.53 1l3iC1 LEU 113 HB3 0.00 -0.00 0.01 -0.04 1.64 1.62 1l3iC1 LEU 113 HG -0.01 0.08 -0.37 -0.04 1.64 1.30 1l3iC1 LEU 113 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1l3iC1 LEU 113 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1l3iC1 GLN 114 H 0.00 0.11 -0.16 -0.55 8.47 7.87 1l3iC1 GLN 114 HA -0.00 0.13 0.32 -0.75 4.36 4.06 1l3iC1 GLN 114 HB2 0.00 0.00 0.05 -0.04 2.15 2.17 1l3iC1 GLN 114 HB3 0.01 -0.04 0.03 -0.04 2.02 1.97 1l3iC1 GLN 114 HG2 0.01 0.03 -0.24 -0.04 2.40 2.16 1l3iC1 GLN 114 HG3 0.00 0.06 -0.01 -0.04 2.39 2.39 1l3iC1 GLN 114 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1l3iC1 GLN 114 HE22 0.00 0.03 -0.03 -0.04 7.69 7.64 1l3iC1 GLU 115 H 0.00 0.06 -0.28 -0.55 8.60 7.84 1l3iC1 GLU 115 HA 0.01 0.10 0.39 -0.75 4.29 4.03 1l3iC1 GLU 115 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1l3iC1 GLU 115 HB3 0.00 0.07 0.13 -0.04 1.99 2.15 1l3iC1 GLU 115 HG2 0.00 0.01 -0.18 -0.04 2.34 2.14 1l3iC1 GLU 115 HG3 0.00 0.03 0.02 -0.04 2.34 2.36 1l3iC1 ILE 116 H 0.00 0.55 -0.10 -0.55 8.25 8.16 1l3iC1 ILE 116 HA -0.00 0.01 0.33 -0.75 4.18 3.77 1l3iC1 ILE 116 HB -0.00 0.07 0.14 -0.04 1.89 2.05 1l3iC1 ILE 116 HG12 -0.00 -0.07 -0.03 -0.04 1.49 1.35 1l3iC1 ILE 116 HG13 0.00 0.18 0.05 -0.04 1.21 1.40 1l3iC1 ILE 116 HG23 -0.01 0.00 -0.12 -0.04 0.93 0.77 1l3iC1 ILE 116 HD13 0.00 -0.05 -0.02 -0.04 0.88 0.77 1l3iC1 LEU 117 H -0.00 0.58 -0.14 -0.55 8.37 8.26 1l3iC1 LEU 117 HA -0.01 0.02 0.29 -0.75 4.35 3.90 1l3iC1 LEU 117 HB2 0.00 0.06 0.07 -0.04 1.64 1.73 1l3iC1 LEU 117 HB3 0.00 0.04 -0.08 -0.04 1.64 1.56 1l3iC1 LEU 117 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 1l3iC1 LEU 117 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1l3iC1 LEU 117 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.71 1l3iC1 ARG 118 H 0.02 0.43 -0.18 -0.55 8.46 8.17 1l3iC1 ARG 118 HA 0.05 0.07 0.36 -0.75 4.34 4.07 1l3iC1 ARG 118 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1l3iC1 ARG 118 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.71 1l3iC1 ARG 118 HG2 0.03 0.03 0.02 -0.04 1.67 1.70 1l3iC1 ARG 118 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 1l3iC1 ARG 118 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1l3iC1 ARG 118 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 1l3iC1 ILE 119 H 0.01 0.45 -0.12 -0.55 8.25 8.05 1l3iC1 ILE 119 HA 0.01 0.03 0.40 -0.75 4.18 3.86 1l3iC1 ILE 119 HB 0.00 0.05 0.11 -0.04 1.89 2.01 1l3iC1 ILE 119 HG12 -0.00 -0.01 0.01 -0.04 1.49 1.45 1l3iC1 ILE 119 HG13 0.00 0.14 0.08 -0.04 1.21 1.39 1l3iC1 ILE 119 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.71 1l3iC1 ILE 119 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1l3iC1 ILE 120 H 0.01 0.47 -0.19 -0.55 8.25 8.00 1l3iC1 ILE 120 HA 0.01 0.02 0.22 -0.75 4.18 3.67 1l3iC1 ILE 120 HB -0.00 0.08 0.10 -0.04 1.89 2.03 1l3iC1 ILE 120 HG12 -0.01 -0.01 -0.04 -0.04 1.49 1.39 1l3iC1 ILE 120 HG13 -0.01 0.15 0.03 -0.04 1.21 1.34 1l3iC1 ILE 120 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 1l3iC1 ILE 120 HD13 -0.02 -0.05 -0.14 -0.04 0.88 0.62 1l3iC1 LYS 121 H 0.07 0.46 -0.23 -0.55 8.42 8.17 1l3iC1 LYS 121 HA 0.23 0.02 0.37 -0.75 4.32 4.19 1l3iC1 LYS 121 HB2 0.31 -0.04 0.09 -0.04 1.87 2.18 1l3iC1 LYS 121 HB3 0.10 0.09 0.13 -0.04 1.79 2.07 1l3iC1 LYS 121 HG2 0.05 0.01 -0.14 -0.04 1.46 1.33 1l3iC1 LYS 121 HG3 0.13 -0.01 0.05 -0.04 1.46 1.59 1l3iC1 LYS 121 HD2 -0.01 0.03 0.07 -0.04 1.69 1.73 1l3iC1 LYS 121 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1l3iC1 LYS 121 HE2 -0.08 -0.07 -0.02 -0.04 2.99 2.78 1l3iC1 LYS 121 HE3 -0.27 0.01 0.03 -0.04 2.99 2.72 1l3iC1 ASP 122 H 0.04 0.38 -0.23 -0.55 8.40 8.04 1l3iC1 ASP 122 HA 0.02 0.01 0.46 -0.75 4.63 4.37 1l3iC1 ASP 122 HB2 0.01 0.15 0.16 -0.04 2.71 2.99 1l3iC1 ASP 122 HB3 0.00 -0.09 0.07 -0.04 2.70 2.65 1l3iC1 LYS 123 H 0.02 0.35 -0.29 -0.55 8.42 7.95 1l3iC1 LYS 123 HA 0.00 0.13 0.76 -0.75 4.32 4.47 1l3iC1 LYS 123 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 1l3iC1 LYS 123 HB3 -0.02 0.01 0.02 -0.04 1.79 1.75 1l3iC1 LYS 123 HG2 -0.01 -0.08 -0.25 -0.04 1.46 1.08 1l3iC1 LYS 123 HG3 -0.01 0.17 -0.13 -0.04 1.46 1.45 1l3iC1 LYS 123 HD2 -0.03 -0.12 -0.18 -0.04 1.69 1.33 1l3iC1 LYS 123 HD3 -0.05 -0.05 -0.11 -0.04 1.68 1.44 1l3iC1 LYS 123 HE2 -0.06 0.12 -0.27 -0.04 2.99 2.73 1l3iC1 LYS 123 HE3 -0.03 -0.14 -0.13 -0.04 2.99 2.65 1l3iC1 LEU 124 H 0.05 0.29 -0.31 -0.55 8.37 7.85 1l3iC1 LEU 124 HA 0.04 0.11 0.69 -0.75 4.35 4.43 1l3iC1 LEU 124 HB2 0.09 0.11 0.08 -0.04 1.64 1.89 1l3iC1 LEU 124 HB3 0.12 0.01 0.13 -0.04 1.64 1.85 1l3iC1 LEU 124 HG 0.08 0.17 -0.09 -0.04 1.64 1.76 1l3iC1 LEU 124 HD13 0.03 0.00 -0.22 -0.04 0.93 0.70 1l3iC1 LEU 124 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.83 1l3iC1 LYS 125 H 0.03 0.64 0.32 -0.55 8.42 8.86 1l3iC1 LYS 125 HA 0.02 0.02 0.44 -0.75 4.32 4.04 1l3iC1 LYS 125 HB2 0.03 0.01 -0.00 -0.04 1.87 1.87 1l3iC1 LYS 125 HB3 0.02 0.00 0.06 -0.04 1.79 1.84 1l3iC1 LYS 125 HG2 0.02 -0.05 -0.03 -0.04 1.46 1.36 1l3iC1 LYS 125 HG3 0.02 0.03 -0.19 -0.04 1.46 1.28 1l3iC1 LYS 125 HD2 0.03 -0.06 -0.17 -0.04 1.69 1.45 1l3iC1 LYS 125 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.61 1l3iC1 LYS 125 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 1l3iC1 LYS 125 HE3 0.02 0.10 -0.17 -0.04 2.99 2.91 1l3iC1 PRO 126 HA 0.03 0.07 0.47 -0.51 4.44 4.51 1l3iC1 PRO 126 HB2 0.02 -0.00 0.02 -0.04 2.28 2.28 1l3iC1 PRO 126 HB3 0.02 -0.01 0.13 -0.04 2.02 2.11 1l3iC1 PRO 126 HG2 0.01 -0.02 0.09 -0.04 2.03 2.08 1l3iC1 PRO 126 HG3 0.01 0.07 0.11 -0.04 2.03 2.18 1l3iC1 PRO 126 HD2 0.02 0.06 0.18 -0.04 3.68 3.90 1l3iC1 PRO 126 HD3 0.02 0.11 0.23 -0.04 3.65 3.97 1l3iC1 GLY 127 H 0.04 0.11 0.20 -0.55 8.43 8.24 1l3iC1 GLY 127 HA2 0.04 -0.06 0.38 -0.51 4.01 3.85 1l3iC1 GLY 127 HA3 0.03 0.03 0.44 -0.51 4.01 4.00 1l3iC1 GLY 128 H 0.06 0.21 -0.30 -0.55 8.43 7.84 1l3iC1 GLY 128 HA2 0.03 0.20 0.68 -0.51 4.01 4.41 1l3iC1 GLY 128 HA3 0.05 0.02 0.30 -0.51 4.01 3.87 1l3iC1 ARG 129 H 0.01 0.57 0.42 -0.55 8.46 8.91 1l3iC1 ARG 129 HA 0.00 0.21 0.89 -0.75 4.34 4.69 1l3iC1 ARG 129 HB2 0.01 -0.03 0.17 -0.04 1.90 2.01 1l3iC1 ARG 129 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1l3iC1 ARG 129 HG2 0.03 0.04 -0.04 -0.04 1.67 1.66 1l3iC1 ARG 129 HG3 0.03 0.01 -0.29 -0.04 1.67 1.39 1l3iC1 ARG 129 HD2 0.00 0.20 0.10 -0.04 3.22 3.48 1l3iC1 ARG 129 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1l3iC1 ILE 130 H -0.08 0.22 0.20 -0.55 8.25 8.04 1l3iC1 ILE 130 HA -0.06 0.28 1.03 -0.75 4.18 4.68 1l3iC1 ILE 130 HB -0.29 -0.08 0.10 -0.04 1.89 1.58 1l3iC1 ILE 130 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.22 1l3iC1 ILE 130 HG13 -0.20 0.03 -0.33 -0.04 1.21 0.67 1l3iC1 ILE 130 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 1l3iC1 ILE 130 HD13 -0.45 -0.00 -0.13 -0.04 0.88 0.26 1l3iC1 ILE 131 H -0.03 0.65 0.36 -0.55 8.25 8.69 1l3iC1 ILE 131 HA 0.05 0.26 0.93 -0.75 4.18 4.67 1l3iC1 ILE 131 HB -0.01 -0.06 0.11 -0.04 1.89 1.89 1l3iC1 ILE 131 HG12 0.01 0.01 -0.13 -0.04 1.49 1.33 1l3iC1 ILE 131 HG13 0.02 0.01 -0.72 -0.04 1.21 0.48 1l3iC1 ILE 131 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.67 1l3iC1 ILE 131 HD13 -0.03 0.04 -0.23 -0.04 0.88 0.61 1l3iC1 VAL 132 H 0.01 0.86 0.35 -0.55 8.24 8.91 1l3iC1 VAL 132 HA -0.01 0.10 1.04 -0.75 4.13 4.51 1l3iC1 VAL 132 HB -0.01 -0.02 0.17 -0.04 2.12 2.22 1l3iC1 VAL 132 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1l3iC1 VAL 132 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.80 1l3iC1 THR 133 H -0.01 0.59 0.26 -0.55 8.28 8.57 1l3iC1 THR 133 HA 0.00 0.23 0.83 -0.75 4.39 4.71 1l3iC1 THR 133 HB -0.01 -0.00 0.23 -0.04 4.32 4.50 1l3iC1 THR 133 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1l3iC1 ALA 134 H 0.01 0.83 0.31 -0.55 8.40 9.00 1l3iC1 ALA 134 HA 0.00 0.07 1.08 -0.75 4.34 4.74 1l3iC1 ALA 134 HB3 0.01 0.01 -0.13 -0.04 1.41 1.26 1l3iC1 ILE 135 H 0.00 0.03 0.22 -0.55 8.25 7.95 1l3iC1 ILE 135 HA 0.00 0.33 0.99 -0.75 4.18 4.75 1l3iC1 ILE 135 HB -0.00 0.05 0.12 -0.04 1.89 2.01 1l3iC1 ILE 135 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.54 1l3iC1 ILE 135 HG13 0.00 -0.07 -0.07 -0.04 1.21 1.04 1l3iC1 ILE 135 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.87 1l3iC1 ILE 135 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1l3iC1 LEU 136 H 0.01 -0.05 0.16 -0.55 8.37 7.94 1l3iC1 LEU 136 HA 0.01 0.24 0.82 -0.75 4.35 4.67 1l3iC1 LEU 136 HB2 0.02 -0.12 0.16 -0.04 1.64 1.66 1l3iC1 LEU 136 HB3 0.01 -0.06 0.08 -0.04 1.64 1.64 1l3iC1 LEU 136 HG 0.01 -0.01 0.07 -0.04 1.64 1.67 1l3iC1 LEU 136 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1l3iC1 LEU 136 HD23 0.00 0.06 0.01 -0.04 0.89 0.92 1l3iC1 LEU 137 H 0.01 0.24 0.16 -0.55 8.37 8.23 1l3iC1 LEU 137 HA 0.03 0.15 0.30 -0.75 4.35 4.07 1l3iC1 LEU 137 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1l3iC1 LEU 137 HB3 0.01 -0.05 0.16 -0.04 1.64 1.71 1l3iC1 LEU 137 HG -0.00 -0.02 -0.23 -0.04 1.64 1.34 1l3iC1 LEU 137 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1l3iC1 LEU 137 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1l3iC1 GLU 138 H 0.03 0.07 -0.17 -0.55 8.60 7.97 1l3iC1 GLU 138 HA 0.08 0.14 0.36 -0.75 4.29 4.11 1l3iC1 GLU 138 HB2 0.03 -0.07 0.07 -0.04 2.09 2.08 1l3iC1 GLU 138 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 1l3iC1 GLU 138 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 1l3iC1 GLU 138 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 1l3iC1 THR 139 H 0.04 0.06 -0.27 -0.55 8.28 7.56 1l3iC1 THR 139 HA 0.04 0.00 0.30 -0.75 4.39 3.97 1l3iC1 THR 139 HB 0.02 0.13 0.07 -0.04 4.32 4.50 1l3iC1 THR 139 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1l3iC1 LYS 140 H 0.05 0.33 -0.34 -0.55 8.42 7.91 1l3iC1 LYS 140 HA 0.02 0.04 0.34 -0.75 4.32 3.96 1l3iC1 LYS 140 HB2 0.06 0.13 0.07 -0.04 1.87 2.09 1l3iC1 LYS 140 HB3 0.04 0.02 -0.07 -0.04 1.79 1.74 1l3iC1 LYS 140 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 1l3iC1 LYS 140 HG3 0.03 -0.01 -0.15 -0.04 1.46 1.28 1l3iC1 LYS 140 HD2 0.03 -0.02 -0.10 -0.04 1.69 1.55 1l3iC1 LYS 140 HD3 0.03 0.01 -0.11 -0.04 1.68 1.56 1l3iC1 LYS 140 HE2 0.02 0.02 -0.15 -0.04 2.99 2.84 1l3iC1 LYS 140 HE3 0.02 -0.07 -0.52 -0.04 2.99 2.38 1l3iC1 PHE 141 H 0.19 0.30 -0.17 -0.55 8.34 8.10 1l3iC1 PHE 141 HA -0.01 0.08 0.40 -0.75 4.62 4.34 1l3iC1 PHE 141 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 1l3iC1 PHE 141 HB3 -0.00 0.02 0.19 -0.04 3.06 3.23 1l3iC1 PHE 141 HD2 -0.00 -0.02 -0.03 -0.04 7.28 7.18 1l3iC1 PHE 141 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.29 1l3iC1 PHE 141 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.25 1l3iC1 GLU 142 H 0.13 0.51 0.02 -0.55 8.60 8.70 1l3iC1 GLU 142 HA -0.22 0.05 0.35 -0.75 4.29 3.72 1l3iC1 GLU 142 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1l3iC1 GLU 142 HB3 -0.00 -0.08 -0.02 -0.04 1.99 1.85 1l3iC1 GLU 142 HG2 0.19 0.01 0.01 -0.04 2.34 2.51 1l3iC1 GLU 142 HG3 0.17 0.31 0.08 -0.04 2.34 2.86 1l3iC1 ALA 143 H -0.03 0.57 -0.26 -0.55 8.40 8.13 1l3iC1 ALA 143 HA -0.05 -0.06 0.21 -0.75 4.34 3.68 1l3iC1 ALA 143 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 1l3iC1 GLU 145 HA -0.17 -0.07 0.32 -0.75 4.29 3.61 1l3iC1 GLU 145 HB2 -0.65 0.00 0.08 -0.04 2.09 1.49 1l3iC1 GLU 145 HB3 -0.41 -0.03 0.07 -0.04 1.99 1.58 1l3iC1 GLU 145 HG2 -0.12 -0.01 -0.20 -0.04 2.34 1.97 1l3iC1 GLU 145 HG3 -0.12 -0.03 0.02 -0.04 2.34 2.17 1l3iC1 CYS 146 H -0.13 0.87 -0.47 -0.55 8.50 8.22 1l3iC1 CYS 146 HA -0.03 -0.02 0.33 -0.75 4.58 4.10 1l3iC1 CYS 146 HB2 -0.05 0.04 0.05 -0.04 2.97 2.98 1l3iC1 CYS 146 HB3 -0.04 0.03 0.02 -0.04 2.97 2.95 1l3iC1 LEU 147 H -0.04 0.64 0.17 -0.55 8.37 8.59 1l3iC1 LEU 147 HA 0.14 0.06 0.44 -0.75 4.35 4.23 1l3iC1 LEU 147 HB2 -0.05 0.07 0.02 -0.04 1.64 1.65 1l3iC1 LEU 147 HB3 -0.05 -0.03 -0.08 -0.04 1.64 1.45 1l3iC1 LEU 147 HG -0.07 -0.01 0.03 -0.04 1.64 1.55 1l3iC1 LEU 147 HD13 -0.13 -0.01 -0.12 -0.04 0.93 0.63 1l3iC1 LEU 147 HD23 -0.29 -0.01 -0.07 -0.04 0.89 0.49 1l3iC1 ARG 148 H -0.01 0.17 -0.30 -0.55 8.46 7.76 1l3iC1 ARG 148 HA 0.04 0.25 0.42 -0.75 4.34 4.29 1l3iC1 ARG 148 HB2 -0.03 -0.03 0.06 -0.04 1.90 1.86 1l3iC1 ARG 148 HB3 -0.04 0.11 0.12 -0.04 1.80 1.95 1l3iC1 ARG 148 HG2 -0.01 -0.01 -0.08 -0.04 1.67 1.53 1l3iC1 ARG 148 HG3 -0.01 0.01 0.05 -0.04 1.67 1.67 1l3iC1 ARG 148 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 1l3iC1 ARG 148 HD3 -0.03 0.01 -0.03 -0.04 3.22 3.14 1l3iC1 ASP 149 H -0.01 0.61 -0.03 -0.55 8.40 8.41 1l3iC1 ASP 149 HA -0.01 -0.00 0.41 -0.75 4.63 4.27 1l3iC1 ASP 149 HB2 -0.01 0.11 0.11 -0.04 2.71 2.89 1l3iC1 ASP 149 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.63 1l3iC1 LEU 150 H 0.07 0.30 -0.56 -0.55 8.37 7.62 1l3iC1 LEU 150 HA -0.02 0.07 0.68 -0.75 4.35 4.33 1l3iC1 LEU 150 HB2 0.30 0.06 0.06 -0.04 1.64 2.03 1l3iC1 LEU 150 HB3 0.10 -0.02 0.13 -0.04 1.64 1.81 1l3iC1 LEU 150 HG 0.07 0.23 -0.02 -0.04 1.64 1.88 1l3iC1 LEU 150 HD13 0.13 -0.04 -0.20 -0.04 0.93 0.78 1l3iC1 LEU 150 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.80 1l3iC1 GLY 151 H -0.03 0.50 -0.46 -0.55 8.43 7.90 1l3iC1 GLY 151 HA2 -0.08 -0.00 0.29 -0.51 4.01 3.71 1l3iC1 GLY 151 HA3 -0.20 0.04 0.46 -0.51 4.01 3.80 1l3iC1 PHE 152 H 0.13 0.49 0.02 -0.55 8.34 8.43 1l3iC1 PHE 152 HA -0.02 0.17 0.76 -0.75 4.62 4.77 1l3iC1 PHE 152 HB2 -0.04 -0.04 -0.16 -0.04 3.15 2.87 1l3iC1 PHE 152 HB3 -0.03 -0.02 -0.04 -0.04 3.06 2.93 1l3iC1 PHE 152 HD2 -0.02 0.06 0.01 -0.04 7.28 7.29 1l3iC1 PHE 152 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.31 1l3iC1 PHE 152 HZ -0.01 0.02 -0.03 -0.04 7.32 7.27 1l3iC1 ASP 153 H 0.15 0.17 0.18 -0.55 8.40 8.36 1l3iC1 ASP 153 HA 0.02 0.08 0.67 -0.75 4.63 4.64 1l3iC1 ASP 153 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 1l3iC1 ASP 153 HB3 0.04 -0.07 0.25 -0.04 2.70 2.88 1l3iC1 VAL 154 H -0.03 0.14 0.07 -0.55 8.24 7.87 1l3iC1 VAL 154 HA -0.14 0.33 0.96 -0.75 4.13 4.53 1l3iC1 VAL 154 HB -0.08 -0.03 -0.09 -0.04 2.12 1.88 1l3iC1 VAL 154 HG13 -0.13 0.02 -0.11 -0.04 0.97 0.71 1l3iC1 VAL 154 HG23 -0.01 0.02 -0.33 -0.04 0.95 0.58 1l3iC1 ASN 155 H -0.40 0.48 0.34 -0.55 8.53 8.40 1l3iC1 ASN 155 HA -0.20 0.10 0.75 -0.75 4.76 4.66 1l3iC1 ASN 155 HB2 -1.35 0.09 -0.04 -0.04 2.88 1.54 1l3iC1 ASN 155 HB3 -0.43 -0.02 -0.02 -0.04 2.79 2.28 1l3iC1 ASN 155 HD21 -0.06 -0.05 -0.20 -0.04 7.03 6.68 1l3iC1 ASN 155 HD22 -0.24 0.06 -0.39 -0.04 7.74 7.13 1l3iC1 ILE 156 H -0.08 0.26 0.20 -0.55 8.25 8.08 1l3iC1 ILE 156 HA 0.01 0.39 1.04 -0.75 4.18 4.86 1l3iC1 ILE 156 HB -0.04 0.04 -0.11 -0.04 1.89 1.74 1l3iC1 ILE 156 HG12 0.03 -0.04 -0.31 -0.04 1.49 1.12 1l3iC1 ILE 156 HG13 0.03 0.03 -0.11 -0.04 1.21 1.12 1l3iC1 ILE 156 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.83 1l3iC1 ILE 156 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1l3iC1 THR 157 H 0.13 0.55 0.31 -0.55 8.28 8.72 1l3iC1 THR 157 HA 0.07 0.14 0.82 -0.75 4.39 4.67 1l3iC1 THR 157 HB 0.09 -0.00 0.10 -0.04 4.32 4.47 1l3iC1 THR 157 HG23 0.03 0.00 -0.09 -0.04 1.22 1.12 1l3iC1 GLU 158 H 0.03 0.22 0.15 -0.55 8.60 8.46 1l3iC1 GLU 158 HA 0.02 0.26 1.17 -0.75 4.29 4.98 1l3iC1 GLU 158 HB2 0.02 -0.04 -0.08 -0.04 2.09 1.94 1l3iC1 GLU 158 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 1l3iC1 GLU 158 HG2 0.01 -0.00 -0.28 -0.04 2.34 2.03 1l3iC1 GLU 158 HG3 0.01 0.08 -0.28 -0.04 2.34 2.12 1l3iC1 LEU 159 H 0.01 0.71 0.32 -0.55 8.37 8.86 1l3iC1 LEU 159 HA 0.00 0.20 1.04 -0.75 4.35 4.84 1l3iC1 LEU 159 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1l3iC1 LEU 159 HB3 -0.00 0.01 -0.11 -0.04 1.64 1.50 1l3iC1 LEU 159 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 1l3iC1 LEU 159 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1l3iC1 LEU 159 HD23 -0.00 0.04 -0.17 -0.04 0.89 0.72 1l3iC1 ASN 160 H 0.00 0.28 0.11 -0.55 8.53 8.37 1l3iC1 ASN 160 HA 0.00 0.17 0.80 -0.75 4.76 4.97 1l3iC1 ASN 160 HB2 0.00 -0.01 0.15 -0.04 2.88 2.98 1l3iC1 ASN 160 HB3 0.00 0.02 0.04 -0.04 2.79 2.82 1l3iC1 ASN 160 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.89 1l3iC1 ASN 160 HD22 0.01 0.01 -0.14 -0.04 7.74 7.57 1l3iC1 ILE 161 H -0.00 0.26 0.02 -0.55 8.25 7.97 1l3iC1 ILE 161 HA -0.00 0.19 0.97 -0.75 4.18 4.58 1l3iC1 ILE 161 HB -0.01 -0.02 0.01 -0.04 1.89 1.83 1l3iC1 ILE 161 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.38 1l3iC1 ILE 161 HG13 -0.00 -0.15 -0.46 -0.04 1.21 0.55 1l3iC1 ILE 161 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.74 1l3iC1 ILE 161 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 1l3iC1 ALA 162 H -0.00 0.27 0.17 -0.55 8.40 8.29 1l3iC1 ALA 162 HA -0.00 0.27 0.75 -0.75 4.34 4.60 1l3iC1 ALA 162 HB3 -0.00 0.00 -0.07 -0.04 1.41 1.30 1l3iC1 ARG 163 H -0.00 0.65 0.15 -0.55 8.46 8.71 1l3iC1 ARG 163 HA 0.00 0.12 0.88 -0.75 4.34 4.59 1l3iC1 ARG 163 HB2 0.00 0.07 -0.02 -0.04 1.90 1.91 1l3iC1 ARG 163 HB3 0.00 -0.01 0.03 -0.04 1.80 1.79 1l3iC1 ARG 163 HG2 -0.00 0.04 -0.09 -0.04 1.67 1.58 1l3iC1 ARG 163 HG3 -0.00 -0.05 -0.33 -0.04 1.67 1.25 1l3iC1 ARG 163 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 1l3iC1 ARG 163 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.10 1l3iC1 GLY 164 H 0.00 0.08 0.11 -0.55 8.43 8.08 1l3iC1 GLY 164 HA2 0.00 0.15 0.31 -0.51 4.01 3.97 1l3iC1 GLY 164 HA3 0.00 -0.03 0.24 -0.51 4.01 3.71 1l3iC1 ARG 165 H 0.00 0.18 0.25 -0.55 8.46 8.34 1l3iC1 ARG 165 HA 0.00 0.14 0.77 -0.75 4.34 4.49 1l3iC1 ARG 165 HB2 0.00 0.12 -0.07 -0.04 1.90 1.91 1l3iC1 ARG 165 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1l3iC1 ARG 165 HG2 0.00 0.02 -0.31 -0.04 1.67 1.33 1l3iC1 ARG 165 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 1l3iC1 ARG 165 HD2 0.00 -0.01 -0.03 -0.04 3.22 3.15 1l3iC1 ARG 165 HD3 0.00 0.04 -0.02 -0.04 3.22 3.20 1l3iC1 ALA 166 H 0.00 0.17 0.09 -0.55 8.40 8.11 1l3iC1 ALA 166 HA 0.00 0.23 0.67 -0.75 4.34 4.49 1l3iC1 ALA 166 HB3 0.00 -0.01 0.16 -0.04 1.41 1.52 1l3iC1 LEU 167 H 0.00 0.46 0.43 -0.55 8.37 8.72 1l3iC1 LEU 167 HA 0.00 0.12 0.93 -0.75 4.35 4.65 1l3iC1 LEU 167 HB2 0.00 0.04 -0.02 -0.04 1.64 1.62 1l3iC1 LEU 167 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 1l3iC1 LEU 167 HG 0.00 0.01 -0.43 -0.04 1.64 1.18 1l3iC1 LEU 167 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 1l3iC1 LEU 167 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.71 1l3iC1 ASP 168 H 0.00 0.20 0.13 -0.55 8.40 8.19 1l3iC1 ASP 168 HA 0.00 0.03 0.24 -0.75 4.63 4.15 1l3iC1 ASP 168 HB2 0.00 0.02 0.19 -0.04 2.71 2.88 1l3iC1 ASP 168 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 1l3iC1 ARG 169 H 0.00 0.15 -0.22 -0.55 8.46 7.84 1l3iC1 ARG 169 HA 0.00 -0.02 0.33 -0.75 4.34 3.89 1l3iC1 ARG 169 HB2 0.00 -0.02 -0.33 -0.04 1.90 1.51 1l3iC1 ARG 169 HB3 0.00 -0.06 0.24 -0.04 1.80 1.94 1l3iC1 ARG 169 HG2 0.00 -0.09 0.15 -0.04 1.67 1.69 1l3iC1 ARG 169 HG3 0.00 0.28 0.43 -0.04 1.67 2.34 1l3iC1 ARG 169 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1l3iC1 ARG 169 HD3 0.00 -0.07 0.05 -0.04 3.22 3.17 1l3iC1 GLY 170 H 0.00 0.07 0.13 -0.55 8.43 8.09 1l3iC1 GLY 170 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1l3iC1 GLY 170 HA3 0.00 0.18 0.79 -0.51 4.01 4.48 1l3iC1 THR 171 H 0.00 0.22 0.11 -0.55 8.28 8.06 1l3iC1 THR 171 HA 0.00 0.32 0.91 -0.75 4.39 4.87 1l3iC1 THR 171 HB 0.00 0.03 0.09 -0.04 4.32 4.40 1l3iC1 THR 171 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 1l3iC1 VAL 174 HA 0.00 -0.13 0.28 -0.75 4.13 3.53 1l3iC1 VAL 174 HB 0.00 0.00 0.10 -0.04 2.12 2.18 1l3iC1 VAL 174 HG13 0.00 0.02 -0.07 -0.04 0.97 0.88 1l3iC1 VAL 174 HG23 0.00 -0.03 0.07 -0.04 0.95 0.96 1l3iC1 SER 175 H -0.00 0.01 0.13 -0.55 8.46 8.06 1l3iC1 SER 175 HA -0.00 0.19 0.82 -0.75 4.49 4.75 1l3iC1 SER 175 HB2 -0.00 0.10 0.07 -0.04 3.95 4.08 1l3iC1 SER 175 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1l3iC1 ARG 176 H -0.00 0.59 0.38 -0.55 8.46 8.87 1l3iC1 ARG 176 HA -0.00 0.10 0.82 -0.75 4.34 4.50 1l3iC1 ARG 176 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.88 1l3iC1 ARG 176 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1l3iC1 ARG 176 HG2 -0.01 0.02 -0.06 -0.04 1.67 1.59 1l3iC1 ARG 176 HG3 -0.00 0.10 -0.15 -0.04 1.67 1.57 1l3iC1 ARG 176 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.05 1l3iC1 ARG 176 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1l3iC1 ASN 177 H -0.01 0.07 0.12 -0.55 8.53 8.17 1l3iC1 ASN 177 HA -0.00 0.06 0.43 -0.75 4.76 4.50 1l3iC1 ASN 177 HB2 -0.01 -0.05 0.12 -0.04 2.88 2.90 1l3iC1 ASN 177 HB3 -0.00 0.09 0.11 -0.04 2.79 2.94 1l3iC1 ASN 177 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.02 1l3iC1 ASN 177 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.74 1l3iC1 PRO 178 HA -0.00 0.29 0.68 -0.51 4.44 4.90 1l3iC1 PRO 178 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.19 1l3iC1 PRO 178 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 1l3iC1 PRO 178 HG2 0.00 -0.00 0.11 -0.04 2.03 2.10 1l3iC1 PRO 178 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1l3iC1 PRO 178 HD2 0.00 0.01 0.26 -0.04 3.68 3.92 1l3iC1 PRO 178 HD3 0.00 0.15 0.22 -0.04 3.65 3.98 1l3iC1 VAL 179 H 0.00 0.46 0.34 -0.55 8.24 8.49 1l3iC1 VAL 179 HA 0.00 0.20 0.84 -0.75 4.13 4.41 1l3iC1 VAL 179 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1l3iC1 VAL 179 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1l3iC1 VAL 179 HG23 -0.01 0.04 -0.16 -0.04 0.95 0.78 1l3iC1 ALA 180 H 0.01 0.60 0.30 -0.55 8.40 8.77 1l3iC1 ALA 180 HA 0.02 0.26 1.16 -0.75 4.34 5.04 1l3iC1 ALA 180 HB3 0.02 -0.02 0.00 -0.04 1.41 1.37 1l3iC1 LEU 181 H 0.06 0.74 0.36 -0.55 8.37 8.98 1l3iC1 LEU 181 HA 0.04 0.27 1.06 -0.75 4.35 4.96 1l3iC1 LEU 181 HB2 0.07 -0.02 0.16 -0.04 1.64 1.81 1l3iC1 LEU 181 HB3 0.06 0.05 -0.05 -0.04 1.64 1.66 1l3iC1 LEU 181 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 1l3iC1 LEU 181 HD13 -0.05 0.02 -0.15 -0.04 0.93 0.71 1l3iC1 LEU 181 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.74 1l3iC1 ILE 182 H 0.05 0.64 0.29 -0.55 8.25 8.67 1l3iC1 ILE 182 HA -0.01 0.31 1.05 -0.75 4.18 4.77 1l3iC1 ILE 182 HB -0.02 -0.10 0.22 -0.04 1.89 1.95 1l3iC1 ILE 182 HG12 -0.02 0.09 0.04 -0.04 1.49 1.55 1l3iC1 ILE 182 HG13 -0.01 0.03 -0.03 -0.04 1.21 1.16 1l3iC1 ILE 182 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1l3iC1 ILE 182 HD13 0.01 -0.06 -0.20 -0.04 0.88 0.60 1l3iC1 TYR 183 H -0.35 0.53 0.29 -0.55 8.29 8.21 1l3iC1 TYR 183 HA -0.08 0.25 1.09 -0.75 4.56 5.07 1l3iC1 TYR 183 HB2 -0.04 0.19 0.08 -0.04 3.06 3.25 1l3iC1 TYR 183 HB3 -0.04 -0.11 -0.14 -0.04 2.98 2.66 1l3iC1 TYR 183 HD2 -0.02 0.10 -0.30 -0.04 7.15 6.89 1l3iC1 TYR 183 HE2 -0.01 -0.04 -0.19 -0.04 6.85 6.57 1l3iC1 THR 184 H -0.01 0.48 0.35 -0.55 8.28 8.54 1l3iC1 THR 184 HA -0.10 0.19 0.81 -0.75 4.39 4.55 1l3iC1 THR 184 HB -0.10 0.01 0.14 -0.04 4.32 4.33 1l3iC1 THR 184 HG23 -0.63 -0.02 -0.05 -0.04 1.22 0.49 1l3iC1 GLY 185 H 0.06 0.27 0.31 -0.55 8.43 8.52 1l3iC1 GLY 185 HA2 0.08 -0.02 0.42 -0.51 4.01 3.99 1l3iC1 GLY 185 HA3 0.07 -0.03 0.38 -0.51 4.01 3.92 1l3iC1 VAL 186 H 0.07 0.03 0.10 -0.55 8.24 7.89 1l3iC1 VAL 186 HA 0.05 0.31 0.29 -0.75 4.13 4.02 1l3iC1 VAL 186 HB 0.04 -0.11 0.11 -0.04 2.12 2.12 1l3iC1 VAL 186 HG13 0.03 0.02 0.05 -0.04 0.97 1.02 1l3iC1 VAL 186 HG23 0.04 0.03 0.01 -0.04 0.95 0.99