============================================================================= 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 17.324 0.122 8.324 -99.200 -91.000 TYR 56 0.840 21.794 5.075 27.421 -99.200 -91.000 HIS 74 0.900 22.894 -1.954 7.695 -99.200 -91.000 PHE 136 1.000 -5.522 17.433 21.156 -99.200 -91.000 PHE 146 1.000 10.128 20.520 26.501 -99.200 -91.000 TYR 175 0.840 10.107 20.427 14.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l3iE1 ILE 2 HA 0.06 -0.02 0.14 -0.75 4.18 3.61 1l3iE1 ILE 2 HB 0.18 -0.07 -0.06 -0.04 1.89 1.90 1l3iE1 ILE 2 HG12 0.01 0.02 -0.04 -0.04 1.49 1.44 1l3iE1 ILE 2 HG13 0.02 -0.03 -0.07 -0.04 1.21 1.10 1l3iE1 ILE 2 HG23 -0.39 0.03 -0.15 -0.04 0.93 0.38 1l3iE1 ILE 2 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.48 1l3iE1 PRO 3 HA 0.09 0.03 0.52 -0.51 4.44 4.57 1l3iE1 PRO 3 HB2 0.08 -0.04 -0.02 -0.04 2.28 2.26 1l3iE1 PRO 3 HB3 0.06 -0.02 0.05 -0.04 2.02 2.07 1l3iE1 PRO 3 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 1l3iE1 PRO 3 HG3 0.05 0.05 0.04 -0.04 2.03 2.12 1l3iE1 PRO 3 HD2 0.07 0.09 0.12 -0.04 3.68 3.92 1l3iE1 PRO 3 HD3 0.06 0.18 0.09 -0.04 3.65 3.93 1l3iE1 ASP 4 H 0.09 0.13 0.17 -0.55 8.40 8.24 1l3iE1 ASP 4 HA 0.18 0.14 0.30 -0.75 4.63 4.50 1l3iE1 ASP 4 HB2 0.04 -0.05 0.09 -0.04 2.71 2.75 1l3iE1 ASP 4 HB3 0.01 0.04 0.03 -0.04 2.70 2.74 1l3iE1 ASP 5 H 0.10 0.04 -0.32 -0.55 8.40 7.67 1l3iE1 ASP 5 HA 0.09 0.15 0.49 -0.75 4.63 4.61 1l3iE1 ASP 5 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1l3iE1 ASP 5 HB3 0.05 -0.02 0.05 -0.04 2.70 2.73 1l3iE1 GLU 6 H 0.19 0.54 -0.57 -0.55 8.60 8.21 1l3iE1 GLU 6 HA 0.04 0.13 0.77 -0.75 4.29 4.47 1l3iE1 GLU 6 HB2 0.05 0.20 -0.02 -0.04 2.09 2.28 1l3iE1 GLU 6 HB3 0.07 -0.00 0.11 -0.04 1.99 2.12 1l3iE1 GLU 6 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 1l3iE1 GLU 6 HG3 0.05 -0.14 -0.21 -0.04 2.34 2.00 1l3iE1 PHE 7 H 0.27 0.26 -0.26 -0.55 8.34 8.06 1l3iE1 PHE 7 HA 0.05 0.16 0.84 -0.75 4.62 4.91 1l3iE1 PHE 7 HB2 0.00 0.17 0.14 -0.04 3.15 3.42 1l3iE1 PHE 7 HB3 -0.00 0.01 -0.18 -0.04 3.06 2.84 1l3iE1 PHE 7 HD2 -0.03 0.08 -0.15 -0.04 7.28 7.13 1l3iE1 PHE 7 HE2 -0.08 0.10 -0.39 -0.04 7.38 6.96 1l3iE1 PHE 7 HZ -0.12 0.05 -0.12 -0.04 7.32 7.10 1l3iE1 ILE 8 H 0.10 0.21 0.10 -0.55 8.25 8.11 1l3iE1 ILE 8 HA 0.07 -0.01 0.44 -0.75 4.18 3.92 1l3iE1 ILE 8 HB 0.06 0.10 0.22 -0.04 1.89 2.23 1l3iE1 ILE 8 HG12 0.04 0.04 0.03 -0.04 1.49 1.56 1l3iE1 ILE 8 HG13 0.03 -0.01 0.04 -0.04 1.21 1.22 1l3iE1 ILE 8 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 1l3iE1 ILE 8 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1l3iE1 LYS 9 H 0.06 0.08 0.24 -0.55 8.42 8.25 1l3iE1 LYS 9 HA 0.05 0.15 0.67 -0.75 4.32 4.43 1l3iE1 LYS 9 HB2 0.03 -0.08 0.07 -0.04 1.87 1.85 1l3iE1 LYS 9 HB3 0.02 -0.01 0.05 -0.04 1.79 1.81 1l3iE1 LYS 9 HG2 0.04 0.06 -0.04 -0.04 1.46 1.47 1l3iE1 LYS 9 HG3 0.05 0.09 0.07 -0.04 1.46 1.63 1l3iE1 LYS 9 HD2 0.02 -0.11 0.02 -0.04 1.69 1.58 1l3iE1 LYS 9 HD3 0.01 0.12 0.11 -0.04 1.68 1.87 1l3iE1 LYS 9 HE2 0.01 -0.11 0.03 -0.04 2.99 2.88 1l3iE1 LYS 9 HE3 0.00 0.08 0.12 -0.04 2.99 3.15 1l3iE1 ASN 10 H 0.02 0.37 0.15 -0.55 8.53 8.53 1l3iE1 ASN 10 HA 0.02 0.18 0.67 -0.75 4.76 4.88 1l3iE1 ASN 10 HB2 0.02 0.16 -0.09 -0.04 2.88 2.93 1l3iE1 ASN 10 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 1l3iE1 ASN 10 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 1l3iE1 ASN 10 HD22 0.01 0.12 0.01 -0.04 7.74 7.84 1l3iE1 PRO 11 HA 0.01 0.13 0.41 -0.51 4.44 4.47 1l3iE1 PRO 11 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1l3iE1 PRO 11 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1l3iE1 PRO 11 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1l3iE1 PRO 11 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1l3iE1 PRO 11 HD2 0.01 0.12 0.21 -0.04 3.68 3.98 1l3iE1 PRO 11 HD3 0.01 0.17 0.10 -0.04 3.65 3.89 1l3iE1 SER 12 H 0.01 0.04 -0.28 -0.55 8.46 7.68 1l3iE1 SER 12 HA 0.00 0.21 0.72 -0.75 4.49 4.67 1l3iE1 SER 12 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1l3iE1 SER 12 HB3 0.01 -0.01 0.01 -0.04 3.93 3.90 1l3iE1 VAL 13 H 0.01 0.35 -0.24 -0.55 8.24 7.82 1l3iE1 VAL 13 HA 0.00 0.17 1.02 -0.75 4.13 4.57 1l3iE1 VAL 13 HB 0.01 0.07 -0.03 -0.04 2.12 2.13 1l3iE1 VAL 13 HG13 0.00 0.08 -0.19 -0.04 0.97 0.82 1l3iE1 VAL 13 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 1l3iE1 PRO 14 HA -0.01 0.19 0.62 -0.51 4.44 4.73 1l3iE1 PRO 14 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1l3iE1 PRO 14 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 1l3iE1 PRO 14 HG2 -0.01 -0.03 0.08 -0.04 2.03 2.03 1l3iE1 PRO 14 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.07 1l3iE1 PRO 14 HD2 -0.00 -0.02 0.27 -0.04 3.68 3.89 1l3iE1 PRO 14 HD3 -0.00 0.22 0.13 -0.04 3.65 3.96 1l3iE1 GLY 15 H -0.03 0.17 0.14 -0.55 8.43 8.17 1l3iE1 GLY 15 HA2 -0.08 0.05 -0.03 -0.51 4.01 3.44 1l3iE1 GLY 15 HA3 -0.08 0.01 0.86 -0.51 4.01 4.29 1l3iE1 PRO 16 HA -0.23 -0.12 0.39 -0.51 4.44 3.97 1l3iE1 PRO 16 HB2 -0.75 0.12 0.06 -0.04 2.28 1.68 1l3iE1 PRO 16 HB3 -0.97 0.04 0.04 -0.04 2.02 1.09 1l3iE1 PRO 16 HG2 -0.24 -0.03 0.00 -0.04 2.03 1.72 1l3iE1 PRO 16 HG3 -0.40 0.18 0.11 -0.04 2.03 1.88 1l3iE1 PRO 16 HD2 -0.06 0.11 0.38 -0.04 3.68 4.08 1l3iE1 PRO 16 HD3 -0.06 0.16 0.09 -0.04 3.65 3.80 1l3iE1 THR 17 H -0.18 0.00 0.15 -0.55 8.28 7.70 1l3iE1 THR 17 HA -0.08 0.05 0.56 -0.75 4.39 4.16 1l3iE1 THR 17 HB -0.10 -0.01 0.09 -0.04 4.32 4.26 1l3iE1 THR 17 HG23 -0.05 0.04 -0.07 -0.04 1.22 1.09 1l3iE1 ALA 18 H -0.06 0.10 0.11 -0.55 8.40 8.00 1l3iE1 ALA 18 HA -0.05 0.16 0.28 -0.75 4.34 3.98 1l3iE1 ALA 18 HB3 -0.03 0.02 0.05 -0.04 1.41 1.41 1l3iE1 GLU 20 HA -0.01 0.02 0.30 -0.75 4.29 3.85 1l3iE1 GLU 20 HB2 -0.01 -0.05 -0.13 -0.04 2.09 1.86 1l3iE1 GLU 20 HB3 -0.01 0.03 -0.03 -0.04 1.99 1.94 1l3iE1 GLU 20 HG2 -0.00 0.03 -0.00 -0.04 2.34 2.32 1l3iE1 GLU 20 HG3 -0.00 0.03 0.06 -0.04 2.34 2.39 1l3iE1 VAL 21 H -0.03 0.36 -1.03 -0.55 8.24 7.00 1l3iE1 VAL 21 HA -0.02 0.06 0.48 -0.75 4.13 3.89 1l3iE1 VAL 21 HB -0.03 0.11 0.06 -0.04 2.12 2.21 1l3iE1 VAL 21 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.73 1l3iE1 VAL 21 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 1l3iE1 ARG 22 H -0.04 0.66 0.05 -0.55 8.46 8.58 1l3iE1 ARG 22 HA -0.04 -0.03 0.27 -0.75 4.34 3.78 1l3iE1 ARG 22 HB2 -0.04 0.06 -0.13 -0.04 1.90 1.75 1l3iE1 ARG 22 HB3 -0.03 0.07 -0.11 -0.04 1.80 1.70 1l3iE1 ARG 22 HG2 -0.07 -0.14 -0.12 -0.04 1.67 1.30 1l3iE1 ARG 22 HG3 -0.08 0.08 -0.16 -0.04 1.67 1.46 1l3iE1 ARG 22 HD2 -0.09 0.24 -0.17 -0.04 3.22 3.16 1l3iE1 ARG 22 HD3 -0.20 -0.36 -0.06 -0.04 3.22 2.55 1l3iE1 CYS 23 H -0.02 0.07 -0.58 -0.55 8.50 7.41 1l3iE1 CYS 23 HA -0.01 0.09 0.27 -0.75 4.58 4.17 1l3iE1 CYS 23 HB2 -0.01 -0.03 -0.02 -0.04 2.97 2.88 1l3iE1 CYS 23 HB3 -0.02 0.15 0.03 -0.04 2.97 3.09 1l3iE1 LEU 24 H -0.03 0.28 -0.24 -0.55 8.37 7.83 1l3iE1 LEU 24 HA -0.05 0.05 0.39 -0.75 4.35 3.98 1l3iE1 LEU 24 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1l3iE1 LEU 24 HB3 -0.04 0.04 0.10 -0.04 1.64 1.70 1l3iE1 LEU 24 HG -0.11 -0.02 -0.20 -0.04 1.64 1.28 1l3iE1 LEU 24 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1l3iE1 LEU 24 HD23 -0.04 -0.03 -0.07 -0.04 0.89 0.72 1l3iE1 ILE 25 H -0.04 0.53 -0.25 -0.55 8.25 7.94 1l3iE1 ILE 25 HA -0.07 -0.05 0.15 -0.75 4.18 3.46 1l3iE1 ILE 25 HB -0.03 0.20 0.08 -0.04 1.89 2.10 1l3iE1 ILE 25 HG12 -0.03 -0.07 -0.10 -0.04 1.49 1.25 1l3iE1 ILE 25 HG13 -0.04 0.29 -0.08 -0.04 1.21 1.34 1l3iE1 ILE 25 HG23 -0.03 -0.03 -0.02 -0.04 0.93 0.81 1l3iE1 ILE 25 HD13 -0.03 -0.05 -0.13 -0.04 0.88 0.62 1l3iE1 CYS 27 HA -0.04 -0.09 0.31 -0.75 4.58 4.01 1l3iE1 CYS 27 HB2 -0.07 0.05 0.10 -0.04 2.97 3.01 1l3iE1 CYS 27 HB3 -0.06 -0.08 -0.06 -0.04 2.97 2.73 1l3iE1 LEU 28 H -0.11 0.65 -0.91 -0.55 8.37 7.46 1l3iE1 LEU 28 HA -0.16 0.01 0.54 -0.75 4.35 3.98 1l3iE1 LEU 28 HB2 -0.18 0.08 0.04 -0.04 1.64 1.54 1l3iE1 LEU 28 HB3 -0.30 -0.07 -0.05 -0.04 1.64 1.18 1l3iE1 LEU 28 HG -0.26 0.15 -0.08 -0.04 1.64 1.40 1l3iE1 LEU 28 HD13 -0.48 -0.05 -0.16 -0.04 0.93 0.20 1l3iE1 LEU 28 HD23 -0.74 -0.02 -0.08 -0.04 0.89 0.01 1l3iE1 ALA 29 H -0.06 0.64 0.41 -0.55 8.40 8.84 1l3iE1 ALA 29 HA -0.02 0.03 0.42 -0.75 4.34 4.01 1l3iE1 ALA 29 HB3 -0.02 -0.04 -0.07 -0.04 1.41 1.24 1l3iE1 GLU 30 H -0.03 0.11 -0.35 -0.55 8.60 7.78 1l3iE1 GLU 30 HA -0.01 0.01 0.20 -0.75 4.29 3.73 1l3iE1 GLU 30 HB2 -0.00 0.12 0.02 -0.04 2.09 2.18 1l3iE1 GLU 30 HB3 -0.00 -0.09 0.05 -0.04 1.99 1.90 1l3iE1 GLU 30 HG2 -0.02 0.03 -0.04 -0.04 2.34 2.27 1l3iE1 GLU 30 HG3 -0.02 0.12 -0.49 -0.04 2.34 1.91 1l3iE1 PRO 31 HA 0.00 -0.01 0.27 -0.51 4.44 4.19 1l3iE1 PRO 31 HB2 -0.00 0.04 -0.11 -0.04 2.28 2.16 1l3iE1 PRO 31 HB3 -0.00 0.00 -0.17 -0.04 2.02 1.81 1l3iE1 PRO 31 HG2 -0.01 0.06 -0.14 -0.04 2.03 1.91 1l3iE1 PRO 31 HG3 -0.01 -0.01 -0.20 -0.04 2.03 1.77 1l3iE1 PRO 31 HD2 -0.01 0.11 0.01 -0.04 3.68 3.75 1l3iE1 PRO 31 HD3 -0.02 -0.02 -0.08 -0.04 3.65 3.49 1l3iE1 GLY 32 H 0.00 0.10 0.20 -0.55 8.43 8.18 1l3iE1 GLY 32 HA2 0.00 0.19 0.92 -0.51 4.01 4.61 1l3iE1 GLY 32 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 1l3iE1 LYS 33 H 0.00 0.13 0.17 -0.55 8.42 8.16 1l3iE1 LYS 33 HA 0.00 0.32 0.33 -0.75 4.32 4.21 1l3iE1 LYS 33 HB2 0.00 -0.08 0.10 -0.04 1.87 1.84 1l3iE1 LYS 33 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1l3iE1 LYS 33 HG2 -0.00 0.15 -0.04 -0.04 1.46 1.53 1l3iE1 LYS 33 HG3 0.00 -0.00 0.08 -0.04 1.46 1.49 1l3iE1 LYS 33 HD2 0.00 -0.07 0.02 -0.04 1.69 1.61 1l3iE1 LYS 33 HD3 -0.00 -0.03 -0.00 -0.04 1.68 1.61 1l3iE1 LYS 33 HE2 -0.00 0.11 -0.01 -0.04 2.99 3.05 1l3iE1 LYS 33 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1l3iE1 ASN 34 H 0.01 0.03 -0.46 -0.55 8.53 7.56 1l3iE1 ASN 34 HA 0.01 0.22 0.88 -0.75 4.76 5.12 1l3iE1 ASN 34 HB2 0.01 -0.01 0.00 -0.04 2.88 2.85 1l3iE1 ASN 34 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 1l3iE1 ASN 34 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1l3iE1 ASN 34 HD22 0.01 0.01 -0.01 -0.04 7.74 7.70 1l3iE1 ASP 35 H 0.01 0.53 -0.04 -0.55 8.40 8.34 1l3iE1 ASP 35 HA 0.02 0.15 0.82 -0.75 4.63 4.86 1l3iE1 ASP 35 HB2 0.01 0.16 0.20 -0.04 2.71 3.04 1l3iE1 ASP 35 HB3 0.02 0.01 -0.02 -0.04 2.70 2.66 1l3iE1 VAL 36 H 0.04 0.15 0.28 -0.55 8.24 8.16 1l3iE1 VAL 36 HA 0.06 0.21 0.95 -0.75 4.13 4.60 1l3iE1 VAL 36 HB 0.07 -0.06 0.31 -0.04 2.12 2.40 1l3iE1 VAL 36 HG13 0.23 0.02 -0.07 -0.04 0.97 1.10 1l3iE1 VAL 36 HG23 0.07 0.01 -0.02 -0.04 0.95 0.96 1l3iE1 ALA 37 H 0.06 0.80 0.40 -0.55 8.40 9.12 1l3iE1 ALA 37 HA 0.06 0.29 1.19 -0.75 4.34 5.12 1l3iE1 ALA 37 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.34 1l3iE1 VAL 38 H 0.05 0.59 0.37 -0.55 8.24 8.70 1l3iE1 VAL 38 HA 0.14 0.17 1.01 -0.75 4.13 4.70 1l3iE1 VAL 38 HB 0.07 0.10 -0.04 -0.04 2.12 2.20 1l3iE1 VAL 38 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 1l3iE1 VAL 38 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 1l3iE1 ASP 39 H 0.06 0.77 0.26 -0.55 8.40 8.94 1l3iE1 ASP 39 HA 0.01 0.24 0.97 -0.75 4.63 5.10 1l3iE1 ASP 39 HB2 0.01 0.06 -0.12 -0.04 2.71 2.62 1l3iE1 ASP 39 HB3 0.02 -0.05 0.15 -0.04 2.70 2.77 1l3iE1 VAL 40 H 0.01 0.67 0.22 -0.55 8.24 8.60 1l3iE1 VAL 40 HA 0.01 0.02 0.71 -0.75 4.13 4.12 1l3iE1 VAL 40 HB -0.00 -0.07 0.30 -0.04 2.12 2.30 1l3iE1 VAL 40 HG13 -0.00 0.01 -0.02 -0.04 0.97 0.91 1l3iE1 VAL 40 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 1l3iE1 GLY 41 H 0.01 0.39 0.26 -0.55 8.43 8.54 1l3iE1 GLY 41 HA2 0.00 -0.10 0.47 -0.51 4.01 3.88 1l3iE1 GLY 41 HA3 -0.00 0.03 0.64 -0.51 4.01 4.16 1l3iE1 CYS 42 H 0.01 0.57 0.19 -0.55 8.50 8.72 1l3iE1 CYS 42 HA -0.00 0.04 0.27 -0.75 4.58 4.14 1l3iE1 CYS 42 HB2 0.01 -0.06 -0.01 -0.04 2.97 2.87 1l3iE1 CYS 42 HB3 0.01 0.05 0.04 -0.04 2.97 3.03 1l3iE1 GLY 43 H -0.00 -0.05 -0.31 -0.55 8.43 7.52 1l3iE1 GLY 43 HA2 -0.00 -0.06 0.28 -0.51 4.01 3.72 1l3iE1 GLY 43 HA3 -0.02 0.09 0.39 -0.51 4.01 3.96 1l3iE1 THR 44 H -0.03 0.19 0.27 -0.55 8.28 8.16 1l3iE1 THR 44 HA 0.03 0.13 0.43 -0.75 4.39 4.23 1l3iE1 THR 44 HB -0.08 -0.26 0.03 -0.04 4.32 3.96 1l3iE1 THR 44 HG23 0.10 0.08 -0.19 -0.04 1.22 1.17 1l3iE1 GLY 45 H -0.02 0.28 0.02 -0.55 8.43 8.17 1l3iE1 GLY 45 HA2 0.03 -0.05 0.21 -0.51 4.01 3.69 1l3iE1 GLY 45 HA3 0.10 0.37 0.76 -0.51 4.01 4.72 1l3iE1 GLY 46 H -0.16 0.01 0.05 -0.55 8.43 7.78 1l3iE1 GLY 46 HA2 -0.45 0.22 0.23 -0.51 4.01 3.50 1l3iE1 GLY 46 HA3 -0.35 -0.08 0.36 -0.51 4.01 3.43 1l3iE1 VAL 47 H -0.05 0.02 -0.15 -0.55 8.24 7.50 1l3iE1 VAL 47 HA -0.02 0.21 0.55 -0.75 4.13 4.11 1l3iE1 VAL 47 HB -0.02 -0.04 0.01 -0.04 2.12 2.03 1l3iE1 VAL 47 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.81 1l3iE1 VAL 47 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1l3iE1 THR 48 H 0.00 -0.00 -0.23 -0.55 8.28 7.50 1l3iE1 THR 48 HA 0.01 0.04 0.24 -0.75 4.39 3.92 1l3iE1 THR 48 HB 0.02 0.08 0.05 -0.04 4.32 4.43 1l3iE1 THR 48 HG23 0.00 0.02 -0.23 -0.04 1.22 0.98 1l3iE1 LEU 49 H 0.06 0.68 -0.19 -0.55 8.37 8.37 1l3iE1 LEU 49 HA 0.00 0.00 0.27 -0.75 4.35 3.88 1l3iE1 LEU 49 HB2 0.16 0.11 -0.02 -0.04 1.64 1.85 1l3iE1 LEU 49 HB3 -0.02 0.05 -0.14 -0.04 1.64 1.49 1l3iE1 LEU 49 HG -0.05 -0.07 -0.11 -0.04 1.64 1.37 1l3iE1 LEU 49 HD13 0.07 -0.03 -0.18 -0.04 0.93 0.74 1l3iE1 LEU 49 HD23 -0.48 0.06 -0.19 -0.04 0.89 0.25 1l3iE1 GLU 50 H 0.04 0.23 -0.34 -0.55 8.60 7.98 1l3iE1 GLU 50 HA 0.02 0.09 0.31 -0.75 4.29 3.95 1l3iE1 GLU 50 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1l3iE1 GLU 50 HB3 0.01 0.01 -0.07 -0.04 1.99 1.90 1l3iE1 GLU 50 HG2 0.05 0.23 0.10 -0.04 2.34 2.68 1l3iE1 GLU 50 HG3 0.02 -0.07 -0.06 -0.04 2.34 2.19 1l3iE1 LEU 51 H 0.00 0.44 -0.23 -0.55 8.37 8.04 1l3iE1 LEU 51 HA -0.00 0.05 0.33 -0.75 4.35 3.97 1l3iE1 LEU 51 HB2 -0.00 0.05 0.01 -0.04 1.64 1.66 1l3iE1 LEU 51 HB3 -0.00 -0.05 -0.15 -0.04 1.64 1.39 1l3iE1 LEU 51 HG -0.00 0.09 -0.07 -0.04 1.64 1.61 1l3iE1 LEU 51 HD13 0.01 -0.05 -0.23 -0.04 0.93 0.61 1l3iE1 LEU 51 HD23 -0.00 0.00 -0.14 -0.04 0.89 0.71 1l3iE1 ALA 52 H -0.00 0.57 -0.29 -0.55 8.40 8.13 1l3iE1 ALA 52 HA -0.02 -0.01 0.21 -0.75 4.34 3.76 1l3iE1 ALA 52 HB3 -0.01 0.01 0.03 -0.04 1.41 1.39 1l3iE1 GLY 53 H -0.00 0.37 -0.29 -0.55 8.43 7.96 1l3iE1 GLY 53 HA2 -0.00 0.05 0.43 -0.51 4.01 3.97 1l3iE1 GLY 53 HA3 0.00 -0.00 0.29 -0.51 4.01 3.78 1l3iE1 ARG 54 H -0.00 0.39 -0.55 -0.55 8.46 7.75 1l3iE1 ARG 54 HA -0.00 0.16 0.95 -0.75 4.34 4.69 1l3iE1 ARG 54 HB2 -0.00 0.01 -0.08 -0.04 1.90 1.79 1l3iE1 ARG 54 HB3 -0.00 -0.06 -0.12 -0.04 1.80 1.58 1l3iE1 ARG 54 HG2 -0.00 0.00 -0.17 -0.04 1.67 1.46 1l3iE1 ARG 54 HG3 0.00 0.05 -0.40 -0.04 1.67 1.28 1l3iE1 ARG 54 HD2 -0.00 -0.02 -0.14 -0.04 3.22 3.01 1l3iE1 ARG 54 HD3 -0.00 -0.03 -0.09 -0.04 3.22 3.05 1l3iE1 VAL 55 H -0.01 0.40 0.02 -0.55 8.24 8.11 1l3iE1 VAL 55 HA -0.00 0.29 0.87 -0.75 4.13 4.54 1l3iE1 VAL 55 HB 0.01 0.11 0.06 -0.04 2.12 2.26 1l3iE1 VAL 55 HG13 0.00 -0.03 -0.19 -0.04 0.97 0.71 1l3iE1 VAL 55 HG23 -0.01 0.05 -0.30 -0.04 0.95 0.65 1l3iE1 ARG 56 H 0.00 0.34 0.14 -0.55 8.46 8.40 1l3iE1 ARG 56 HA -0.01 0.08 0.60 -0.75 4.34 4.25 1l3iE1 ARG 56 HB2 0.00 0.16 0.18 -0.04 1.90 2.20 1l3iE1 ARG 56 HB3 0.01 0.05 0.01 -0.04 1.80 1.83 1l3iE1 ARG 56 HG2 -0.00 -0.03 -0.17 -0.04 1.67 1.43 1l3iE1 ARG 56 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 1l3iE1 ARG 56 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1l3iE1 ARG 56 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1l3iE1 ARG 57 H -0.01 0.32 0.23 -0.55 8.46 8.44 1l3iE1 ARG 57 HA -0.11 0.34 0.91 -0.75 4.34 4.73 1l3iE1 ARG 57 HB2 -0.07 0.04 -0.11 -0.04 1.90 1.72 1l3iE1 ARG 57 HB3 -0.01 -0.08 0.07 -0.04 1.80 1.74 1l3iE1 ARG 57 HG2 -0.20 -0.05 -0.07 -0.04 1.67 1.32 1l3iE1 ARG 57 HG3 -0.68 -0.03 -0.30 -0.04 1.67 0.63 1l3iE1 ARG 57 HD2 -0.57 -0.08 -0.11 -0.04 3.22 2.42 1l3iE1 ARG 57 HD3 -0.28 0.29 0.02 -0.04 3.22 3.20 1l3iE1 VAL 58 H -0.18 0.69 0.35 -0.55 8.24 8.55 1l3iE1 VAL 58 HA -0.03 0.28 1.00 -0.75 4.13 4.62 1l3iE1 VAL 58 HB -0.07 -0.05 0.01 -0.04 2.12 1.97 1l3iE1 VAL 58 HG13 -0.00 -0.03 -0.28 -0.04 0.97 0.61 1l3iE1 VAL 58 HG23 -0.03 0.02 -0.38 -0.04 0.95 0.52 1l3iE1 TYR 59 H 0.13 0.62 0.33 -0.55 8.29 8.82 1l3iE1 TYR 59 HA 0.00 0.26 0.97 -0.75 4.56 5.04 1l3iE1 TYR 59 HB2 0.00 -0.05 0.24 -0.04 3.06 3.21 1l3iE1 TYR 59 HB3 0.00 -0.01 0.01 -0.04 2.98 2.94 1l3iE1 TYR 59 HD2 0.00 0.08 -0.07 -0.04 7.15 7.12 1l3iE1 TYR 59 HE2 0.00 0.00 -0.07 -0.04 6.85 6.74 1l3iE1 ALA 60 H 0.04 0.59 0.14 -0.55 8.40 8.62 1l3iE1 ALA 60 HA 0.04 0.13 0.98 -0.75 4.34 4.73 1l3iE1 ALA 60 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.34 1l3iE1 ILE 61 H 0.03 0.60 0.36 -0.55 8.25 8.69 1l3iE1 ILE 61 HA 0.03 0.29 0.86 -0.75 4.18 4.61 1l3iE1 ILE 61 HB 0.02 -0.16 0.14 -0.04 1.89 1.84 1l3iE1 ILE 61 HG12 0.04 0.12 -0.27 -0.04 1.49 1.34 1l3iE1 ILE 61 HG13 0.06 0.01 -0.39 -0.04 1.21 0.85 1l3iE1 ILE 61 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1l3iE1 ILE 61 HD13 0.01 0.01 -0.20 -0.04 0.88 0.66 1l3iE1 ASP 62 H 0.02 0.41 0.17 -0.55 8.40 8.45 1l3iE1 ASP 62 HA 0.01 -0.07 0.54 -0.75 4.63 4.36 1l3iE1 ASP 62 HB2 0.01 0.06 -0.27 -0.04 2.71 2.47 1l3iE1 ASP 62 HB3 0.01 0.13 -0.05 -0.04 2.70 2.75 1l3iE1 ARG 63 H 0.01 0.09 0.15 -0.55 8.46 8.15 1l3iE1 ARG 63 HA 0.01 0.05 0.32 -0.75 4.34 3.96 1l3iE1 ARG 63 HB2 0.00 -0.06 0.11 -0.04 1.90 1.91 1l3iE1 ARG 63 HB3 0.00 0.06 -0.06 -0.04 1.80 1.76 1l3iE1 ARG 63 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.58 1l3iE1 ARG 63 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 1l3iE1 ARG 63 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1l3iE1 ARG 63 HD3 0.00 0.05 0.01 -0.04 3.22 3.24 1l3iE1 ASN 64 H 0.01 -0.01 -0.06 -0.55 8.53 7.92 1l3iE1 ASN 64 HA 0.01 0.22 0.61 -0.75 4.76 4.84 1l3iE1 ASN 64 HB2 0.00 0.06 0.12 -0.04 2.88 3.01 1l3iE1 ASN 64 HB3 0.01 -0.06 0.14 -0.04 2.79 2.83 1l3iE1 ASN 64 HD21 0.01 0.05 -0.16 -0.04 7.03 6.89 1l3iE1 ASN 64 HD22 0.01 0.07 -0.12 -0.04 7.74 7.66 1l3iE1 PRO 65 HA 0.01 0.15 0.39 -0.51 4.44 4.48 1l3iE1 PRO 65 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1l3iE1 PRO 65 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 1l3iE1 PRO 65 HG2 0.01 -0.05 0.10 -0.04 2.03 2.04 1l3iE1 PRO 65 HG3 0.01 0.10 0.10 -0.04 2.03 2.19 1l3iE1 PRO 65 HD2 0.01 0.03 0.29 -0.04 3.68 3.96 1l3iE1 PRO 65 HD3 0.01 0.31 0.29 -0.04 3.65 4.22 1l3iE1 GLU 66 H 0.01 0.11 -0.24 -0.55 8.60 7.93 1l3iE1 GLU 66 HA 0.01 0.14 0.41 -0.75 4.29 4.10 1l3iE1 GLU 66 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.96 1l3iE1 GLU 66 HB3 0.01 0.04 -0.07 -0.04 1.99 1.93 1l3iE1 GLU 66 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1l3iE1 GLU 66 HG3 0.01 0.01 -0.01 -0.04 2.34 2.30 1l3iE1 ALA 67 H 0.01 0.14 -0.40 -0.55 8.40 7.59 1l3iE1 ALA 67 HA 0.01 0.15 0.42 -0.75 4.34 4.17 1l3iE1 ALA 67 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1l3iE1 ILE 68 H 0.01 0.30 -0.16 -0.55 8.25 7.85 1l3iE1 ILE 68 HA 0.02 0.04 0.33 -0.75 4.18 3.81 1l3iE1 ILE 68 HB 0.01 0.07 0.13 -0.04 1.89 2.07 1l3iE1 ILE 68 HG12 0.01 -0.05 -0.02 -0.04 1.49 1.38 1l3iE1 ILE 68 HG13 0.01 0.10 0.02 -0.04 1.21 1.31 1l3iE1 ILE 68 HG23 0.01 0.01 -0.14 -0.04 0.93 0.78 1l3iE1 ILE 68 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.79 1l3iE1 SER 69 H 0.01 0.33 -0.30 -0.55 8.46 7.96 1l3iE1 SER 69 HA 0.01 0.03 0.33 -0.75 4.49 4.11 1l3iE1 SER 69 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 1l3iE1 SER 69 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1l3iE1 THR 70 H 0.02 0.39 -0.21 -0.55 8.28 7.93 1l3iE1 THR 70 HA 0.03 0.01 0.36 -0.75 4.39 4.03 1l3iE1 THR 70 HB 0.03 0.04 0.15 -0.04 4.32 4.50 1l3iE1 THR 70 HG23 0.05 0.03 -0.07 -0.04 1.22 1.19 1l3iE1 THR 71 H 0.03 0.55 -0.23 -0.55 8.28 8.08 1l3iE1 THR 71 HA 0.05 0.19 0.25 -0.75 4.39 4.13 1l3iE1 THR 71 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1l3iE1 THR 71 HG23 0.02 -0.06 -0.18 -0.04 1.22 0.97 1l3iE1 GLU 72 H 0.02 0.44 -0.30 -0.55 8.60 8.21 1l3iE1 GLU 72 HA 0.01 -0.01 0.23 -0.75 4.29 3.78 1l3iE1 GLU 72 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 1l3iE1 GLU 72 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 1l3iE1 GLU 72 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1l3iE1 GLU 72 HG3 0.01 -0.04 0.12 -0.04 2.34 2.39 1l3iE1 ASN 74 HA 0.04 -0.14 0.36 -0.75 4.76 4.27 1l3iE1 ASN 74 HB2 0.08 0.18 0.15 -0.04 2.88 3.25 1l3iE1 ASN 74 HB3 -0.08 -0.09 0.01 -0.04 2.79 2.60 1l3iE1 ASN 74 HD21 0.18 0.26 0.05 -0.04 7.03 7.48 1l3iE1 ASN 74 HD22 0.20 0.47 0.09 -0.04 7.74 8.46 1l3iE1 LEU 75 H 0.02 0.52 -1.18 -0.55 8.37 7.19 1l3iE1 LEU 75 HA -0.00 -0.04 0.33 -0.75 4.35 3.89 1l3iE1 LEU 75 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 1l3iE1 LEU 75 HB3 0.00 0.14 -0.23 -0.04 1.64 1.51 1l3iE1 LEU 75 HG 0.01 0.16 -0.11 -0.04 1.64 1.65 1l3iE1 LEU 75 HD13 -0.00 -0.05 -0.15 -0.04 0.93 0.69 1l3iE1 LEU 75 HD23 -0.01 -0.06 -0.24 -0.04 0.89 0.54 1l3iE1 GLN 76 H 0.02 0.67 0.35 -0.55 8.47 8.97 1l3iE1 GLN 76 HA 0.01 0.05 0.42 -0.75 4.36 4.09 1l3iE1 GLN 76 HB2 0.01 -0.01 0.09 -0.04 2.15 2.19 1l3iE1 GLN 76 HB3 -0.00 -0.06 0.02 -0.04 2.02 1.93 1l3iE1 GLN 76 HG2 0.00 -0.04 0.07 -0.04 2.40 2.40 1l3iE1 GLN 76 HG3 0.01 0.27 0.17 -0.04 2.39 2.80 1l3iE1 GLN 76 HE21 0.00 -0.06 0.01 -0.04 6.97 6.88 1l3iE1 GLN 76 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1l3iE1 ARG 77 H 0.03 0.17 -0.21 -0.55 8.46 7.90 1l3iE1 ARG 77 HA -0.05 -0.04 0.32 -0.75 4.34 3.81 1l3iE1 ARG 77 HB2 0.03 -0.02 0.10 -0.04 1.90 1.97 1l3iE1 ARG 77 HB3 0.18 0.21 0.02 -0.04 1.80 2.16 1l3iE1 ARG 77 HG2 -0.18 -0.01 0.05 -0.04 1.67 1.48 1l3iE1 ARG 77 HG3 -0.05 -0.09 0.05 -0.04 1.67 1.54 1l3iE1 ARG 77 HD2 0.04 -0.01 0.07 -0.04 3.22 3.28 1l3iE1 ARG 77 HD3 -0.03 0.16 0.04 -0.04 3.22 3.34 1l3iE1 HIS 78 H 0.15 0.35 -0.52 -0.55 8.41 7.84 1l3iE1 HIS 78 HA -0.07 0.15 0.96 -0.75 4.63 4.92 1l3iE1 HIS 78 HB2 -0.09 0.08 0.08 -0.04 3.26 3.28 1l3iE1 HIS 78 HB3 -0.08 -0.06 0.15 -0.04 3.20 3.16 1l3iE1 HIS 78 HD2 -0.13 -0.05 -0.01 -0.04 6.97 6.73 1l3iE1 HIS 78 HE1 -0.33 0.30 0.08 -0.04 7.75 7.75 1l3iE1 GLY 79 H 0.01 0.58 -0.11 -0.55 8.43 8.37 1l3iE1 GLY 79 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.83 1l3iE1 GLY 79 HA3 -0.00 -0.04 0.39 -0.51 4.01 3.84 1l3iE1 LEU 80 H 0.02 0.74 -0.00 -0.55 8.37 8.59 1l3iE1 LEU 80 HA 0.00 0.11 0.79 -0.75 4.35 4.50 1l3iE1 LEU 80 HB2 0.00 0.02 -0.00 -0.04 1.64 1.62 1l3iE1 LEU 80 HB3 -0.00 -0.11 0.02 -0.04 1.64 1.50 1l3iE1 LEU 80 HG 0.03 0.22 -0.35 -0.04 1.64 1.49 1l3iE1 LEU 80 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 1l3iE1 LEU 80 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 1l3iE1 GLY 81 H -0.01 0.12 0.07 -0.55 8.43 8.06 1l3iE1 GLY 81 HA2 -0.02 0.01 0.28 -0.51 4.01 3.78 1l3iE1 GLY 81 HA3 -0.01 0.29 0.92 -0.51 4.01 4.70 1l3iE1 ASP 82 H -0.01 0.17 -0.01 -0.55 8.40 8.00 1l3iE1 ASP 82 HA -0.02 0.15 0.48 -0.75 4.63 4.48 1l3iE1 ASP 82 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 1l3iE1 ASP 82 HB3 -0.01 0.00 0.04 -0.04 2.70 2.69 1l3iE1 ASN 83 H -0.03 -0.03 -0.32 -0.55 8.53 7.60 1l3iE1 ASN 83 HA -0.06 0.20 0.84 -0.75 4.76 4.99 1l3iE1 ASN 83 HB2 -0.05 0.31 0.34 -0.04 2.88 3.43 1l3iE1 ASN 83 HB3 -0.03 -0.03 0.05 -0.04 2.79 2.74 1l3iE1 ASN 83 HD21 -0.02 0.48 0.12 -0.04 7.03 7.57 1l3iE1 ASN 83 HD22 -0.03 0.23 -0.10 -0.04 7.74 7.80 1l3iE1 VAL 84 H -0.06 0.40 -0.29 -0.55 8.24 7.75 1l3iE1 VAL 84 HA -0.13 0.29 1.04 -0.75 4.13 4.58 1l3iE1 VAL 84 HB -0.03 0.08 0.10 -0.04 2.12 2.22 1l3iE1 VAL 84 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.58 1l3iE1 VAL 84 HG23 -0.04 -0.04 -0.19 -0.04 0.95 0.65 1l3iE1 THR 85 H -0.22 0.73 0.31 -0.55 8.28 8.54 1l3iE1 THR 85 HA -0.05 0.15 0.87 -0.75 4.39 4.61 1l3iE1 THR 85 HB -0.20 -0.04 0.23 -0.04 4.32 4.27 1l3iE1 THR 85 HG23 0.10 0.01 -0.04 -0.04 1.22 1.25 1l3iE1 LEU 86 H -0.00 0.21 0.03 -0.55 8.37 8.07 1l3iE1 LEU 86 HA 0.02 0.22 0.62 -0.75 4.35 4.45 1l3iE1 LEU 86 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 1l3iE1 LEU 86 HB3 0.02 -0.00 0.06 -0.04 1.64 1.67 1l3iE1 LEU 86 HG -0.00 -0.02 -0.16 -0.04 1.64 1.42 1l3iE1 LEU 86 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1l3iE1 LEU 86 HD23 0.01 0.00 -0.06 -0.04 0.89 0.80 1l3iE1 GLU 88 HA 0.01 0.01 0.34 -0.75 4.29 3.91 1l3iE1 GLU 88 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 1l3iE1 GLU 88 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1l3iE1 GLU 88 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 1l3iE1 GLU 88 HG3 0.01 -0.07 -0.19 -0.04 2.34 2.05 1l3iE1 GLY 89 H 0.01 0.45 0.15 -0.55 8.43 8.50 1l3iE1 GLY 89 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1l3iE1 GLY 89 HA3 0.01 0.26 0.79 -0.51 4.01 4.56 1l3iE1 ASP 90 H 0.00 0.17 0.14 -0.55 8.40 8.17 1l3iE1 ASP 90 HA 0.00 -0.02 0.49 -0.75 4.63 4.35 1l3iE1 ASP 90 HB2 0.00 0.05 0.15 -0.04 2.71 2.87 1l3iE1 ASP 90 HB3 0.00 -0.02 0.09 -0.04 2.70 2.73 1l3iE1 ALA 91 H 0.00 0.08 0.13 -0.55 8.40 8.07 1l3iE1 ALA 91 HA 0.00 0.09 0.22 -0.75 4.34 3.90 1l3iE1 ALA 91 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1l3iE1 PRO 92 HA -0.01 0.13 0.38 -0.51 4.44 4.43 1l3iE1 PRO 92 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.24 1l3iE1 PRO 92 HB3 -0.00 0.10 -0.01 -0.04 2.02 2.06 1l3iE1 PRO 92 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1l3iE1 PRO 92 HG3 -0.00 0.04 -0.02 -0.04 2.03 2.01 1l3iE1 PRO 92 HD2 -0.00 0.05 -0.11 -0.04 3.68 3.58 1l3iE1 PRO 92 HD3 -0.00 0.04 0.10 -0.04 3.65 3.74 1l3iE1 GLU 93 H -0.00 0.11 -0.26 -0.55 8.60 7.90 1l3iE1 GLU 93 HA -0.01 0.11 0.39 -0.75 4.29 4.02 1l3iE1 GLU 93 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.04 1l3iE1 GLU 93 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 1l3iE1 GLU 93 HG2 -0.00 0.07 -0.19 -0.04 2.34 2.18 1l3iE1 GLU 93 HG3 -0.00 0.01 0.00 -0.04 2.34 2.30 1l3iE1 ALA 94 H -0.00 0.32 -0.12 -0.55 8.40 8.05 1l3iE1 ALA 94 HA -0.01 0.07 0.26 -0.75 4.34 3.91 1l3iE1 ALA 94 HB3 0.01 0.00 -0.13 -0.04 1.41 1.25 1l3iE1 LEU 95 H -0.02 0.59 -0.29 -0.55 8.37 8.10 1l3iE1 LEU 95 HA -0.05 0.02 0.30 -0.75 4.35 3.87 1l3iE1 LEU 95 HB2 -0.02 0.08 0.05 -0.04 1.64 1.71 1l3iE1 LEU 95 HB3 -0.03 0.04 -0.11 -0.04 1.64 1.50 1l3iE1 LEU 95 HG -0.01 -0.07 -0.08 -0.04 1.64 1.44 1l3iE1 LEU 95 HD13 -0.01 -0.05 -0.14 -0.04 0.93 0.69 1l3iE1 LEU 95 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.75 1l3iE1 CYS 96 H -0.03 0.28 -0.40 -0.55 8.50 7.81 1l3iE1 CYS 96 HA -0.03 0.10 0.43 -0.75 4.58 4.32 1l3iE1 CYS 96 HB2 -0.02 0.14 0.15 -0.04 2.97 3.20 1l3iE1 CYS 96 HB3 -0.02 -0.07 0.05 -0.04 2.97 2.89 1l3iE1 LYS 97 H -0.05 0.29 -0.40 -0.55 8.42 7.71 1l3iE1 LYS 97 HA -0.04 0.09 0.65 -0.75 4.32 4.26 1l3iE1 LYS 97 HB2 -0.03 0.10 0.00 -0.04 1.87 1.90 1l3iE1 LYS 97 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1l3iE1 LYS 97 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 1l3iE1 LYS 97 HG3 -0.02 0.16 -0.03 -0.04 1.46 1.53 1l3iE1 LYS 97 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1l3iE1 LYS 97 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1l3iE1 LYS 97 HE2 -0.00 -0.03 -0.08 -0.04 2.99 2.84 1l3iE1 LYS 97 HE3 -0.00 -0.06 -0.18 -0.04 2.99 2.71 1l3iE1 ILE 98 H -0.14 0.23 -0.26 -0.55 8.25 7.54 1l3iE1 ILE 98 HA -0.30 0.09 0.67 -0.75 4.18 3.89 1l3iE1 ILE 98 HB -1.15 -0.01 0.07 -0.04 1.89 0.75 1l3iE1 ILE 98 HG12 -0.18 0.16 0.10 -0.04 1.49 1.52 1l3iE1 ILE 98 HG13 -0.23 0.30 -0.19 -0.04 1.21 1.04 1l3iE1 ILE 98 HG23 -0.30 0.01 -0.07 -0.04 0.93 0.52 1l3iE1 ILE 98 HD13 -0.20 -0.07 -0.08 -0.04 0.88 0.50 1l3iE1 PRO 99 HA -0.06 0.09 0.57 -0.51 4.44 4.53 1l3iE1 PRO 99 HB2 0.00 0.03 0.13 -0.04 2.28 2.40 1l3iE1 PRO 99 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1l3iE1 PRO 99 HG2 -0.01 0.09 -0.05 -0.04 2.03 2.02 1l3iE1 PRO 99 HG3 0.10 -0.01 0.04 -0.04 2.03 2.12 1l3iE1 PRO 99 HD2 -0.66 0.04 0.17 -0.04 3.68 3.18 1l3iE1 PRO 99 HD3 -0.09 0.12 0.10 -0.04 3.65 3.74 1l3iE1 ASP 100 H -0.01 -0.00 0.14 -0.55 8.40 7.97 1l3iE1 ASP 100 HA -0.02 0.19 0.56 -0.75 4.63 4.61 1l3iE1 ASP 100 HB2 0.01 -0.13 0.11 -0.04 2.71 2.65 1l3iE1 ASP 100 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1l3iE1 ILE 101 H 0.01 0.70 0.33 -0.55 8.25 8.74 1l3iE1 ILE 101 HA 0.04 0.17 1.04 -0.75 4.18 4.67 1l3iE1 ILE 101 HB 0.03 0.02 -0.03 -0.04 1.89 1.87 1l3iE1 ILE 101 HG12 0.00 0.15 -0.09 -0.04 1.49 1.51 1l3iE1 ILE 101 HG13 0.02 -0.05 -0.23 -0.04 1.21 0.90 1l3iE1 ILE 101 HG23 0.01 0.02 -0.27 -0.04 0.93 0.66 1l3iE1 ILE 101 HD13 0.00 -0.02 -0.18 -0.04 0.88 0.64 1l3iE1 ASP 102 H 0.04 0.63 0.46 -0.55 8.40 8.98 1l3iE1 ASP 102 HA 0.03 0.15 0.78 -0.75 4.63 4.83 1l3iE1 ASP 102 HB2 0.03 -0.05 0.24 -0.04 2.71 2.88 1l3iE1 ASP 102 HB3 0.02 0.08 0.10 -0.04 2.70 2.86 1l3iE1 ILE 103 H 0.03 0.34 0.36 -0.55 8.25 8.43 1l3iE1 ILE 103 HA 0.01 0.32 1.07 -0.75 4.18 4.83 1l3iE1 ILE 103 HB 0.02 -0.12 0.06 -0.04 1.89 1.81 1l3iE1 ILE 103 HG12 0.01 0.21 -0.05 -0.04 1.49 1.62 1l3iE1 ILE 103 HG13 0.01 -0.13 -0.47 -0.04 1.21 0.58 1l3iE1 ILE 103 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.69 1l3iE1 ILE 103 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.64 1l3iE1 ALA 104 H -0.01 0.72 0.33 -0.55 8.40 8.89 1l3iE1 ALA 104 HA 0.01 0.17 1.03 -0.75 4.34 4.79 1l3iE1 ALA 104 HB3 -0.02 -0.00 -0.00 -0.04 1.41 1.34 1l3iE1 VAL 105 H 0.00 0.66 0.35 -0.55 8.24 8.71 1l3iE1 VAL 105 HA -0.01 0.34 1.10 -0.75 4.13 4.80 1l3iE1 VAL 105 HB -0.00 -0.08 0.17 -0.04 2.12 2.17 1l3iE1 VAL 105 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1l3iE1 VAL 105 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.80 1l3iE1 VAL 106 H -0.02 0.74 0.36 -0.55 8.24 8.78 1l3iE1 VAL 106 HA -0.01 0.11 1.03 -0.75 4.13 4.51 1l3iE1 VAL 106 HB -0.02 -0.06 0.25 -0.04 2.12 2.25 1l3iE1 VAL 106 HG13 -0.01 -0.04 -0.11 -0.04 0.97 0.76 1l3iE1 VAL 106 HG23 -0.02 0.03 -0.13 -0.04 0.95 0.79 1l3iE1 GLY 107 H -0.01 0.68 0.24 -0.55 8.43 8.79 1l3iE1 GLY 107 HA2 -0.02 0.04 0.67 -0.51 4.01 4.19 1l3iE1 GLY 107 HA3 -0.02 0.09 0.35 -0.51 4.01 3.93 1l3iE1 GLY 108 H -0.01 0.33 -0.01 -0.55 8.43 8.19 1l3iE1 GLY 108 HA2 -0.01 0.02 0.53 -0.51 4.01 4.05 1l3iE1 GLY 108 HA3 -0.01 0.02 0.38 -0.51 4.01 3.90 1l3iE1 SER 109 H -0.00 0.02 0.19 -0.55 8.46 8.12 1l3iE1 SER 109 HA -0.00 0.33 0.93 -0.75 4.49 4.99 1l3iE1 SER 109 HB2 -0.01 -0.14 -0.04 -0.04 3.95 3.73 1l3iE1 SER 109 HB3 -0.01 0.19 -0.06 -0.04 3.93 4.01 1l3iE1 GLY 110 H -0.00 0.05 0.17 -0.55 8.43 8.11 1l3iE1 GLY 110 HA2 0.00 0.09 0.38 -0.51 4.01 3.96 1l3iE1 GLY 110 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 1l3iE1 GLY 111 H 0.00 -0.02 -0.24 -0.55 8.43 7.62 1l3iE1 GLY 111 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1l3iE1 GLY 111 HA3 0.00 0.26 0.70 -0.51 4.01 4.47 1l3iE1 GLU 112 H -0.00 0.53 -0.34 -0.55 8.60 8.24 1l3iE1 GLU 112 HA -0.00 0.23 0.84 -0.75 4.29 4.61 1l3iE1 GLU 112 HB2 -0.00 0.10 0.11 -0.04 2.09 2.26 1l3iE1 GLU 112 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.07 1l3iE1 GLU 112 HG2 0.00 0.04 -0.08 -0.04 2.34 2.26 1l3iE1 GLU 112 HG3 0.00 0.05 -0.19 -0.04 2.34 2.16 1l3iE1 LEU 113 H -0.00 0.08 -0.31 -0.55 8.37 7.59 1l3iE1 LEU 113 HA -0.01 0.09 0.28 -0.75 4.35 3.96 1l3iE1 LEU 113 HB2 -0.01 -0.10 0.03 -0.04 1.64 1.52 1l3iE1 LEU 113 HB3 -0.01 0.00 0.01 -0.04 1.64 1.60 1l3iE1 LEU 113 HG -0.02 0.08 -0.37 -0.04 1.64 1.28 1l3iE1 LEU 113 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 1l3iE1 LEU 113 HD23 -0.02 0.00 -0.13 -0.04 0.89 0.70 1l3iE1 GLN 114 H -0.01 0.11 -0.16 -0.55 8.47 7.87 1l3iE1 GLN 114 HA -0.01 0.13 0.34 -0.75 4.36 4.05 1l3iE1 GLN 114 HB2 -0.01 0.01 0.05 -0.04 2.15 2.16 1l3iE1 GLN 114 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.96 1l3iE1 GLN 114 HG2 -0.00 0.03 -0.22 -0.04 2.40 2.16 1l3iE1 GLN 114 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.38 1l3iE1 GLN 114 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 1l3iE1 GLN 114 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.62 1l3iE1 GLU 115 H -0.00 0.07 -0.27 -0.55 8.60 7.85 1l3iE1 GLU 115 HA -0.00 0.09 0.39 -0.75 4.29 4.02 1l3iE1 GLU 115 HB2 -0.00 -0.02 0.08 -0.04 2.09 2.11 1l3iE1 GLU 115 HB3 -0.00 0.08 0.14 -0.04 1.99 2.16 1l3iE1 GLU 115 HG2 -0.00 0.02 -0.18 -0.04 2.34 2.13 1l3iE1 GLU 115 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1l3iE1 ILE 116 H -0.01 0.53 -0.09 -0.55 8.25 8.14 1l3iE1 ILE 116 HA -0.01 0.02 0.34 -0.75 4.18 3.78 1l3iE1 ILE 116 HB -0.01 0.08 0.15 -0.04 1.89 2.07 1l3iE1 ILE 116 HG12 -0.01 -0.06 -0.03 -0.04 1.49 1.35 1l3iE1 ILE 116 HG13 -0.00 0.05 0.05 -0.04 1.21 1.27 1l3iE1 ILE 116 HG23 -0.01 0.00 -0.15 -0.04 0.93 0.73 1l3iE1 ILE 116 HD13 -0.00 -0.05 -0.07 -0.04 0.88 0.72 1l3iE1 LEU 117 H -0.01 0.58 -0.13 -0.55 8.37 8.26 1l3iE1 LEU 117 HA -0.02 0.03 0.35 -0.75 4.35 3.96 1l3iE1 LEU 117 HB2 -0.01 0.05 0.08 -0.04 1.64 1.72 1l3iE1 LEU 117 HB3 -0.00 0.03 -0.07 -0.04 1.64 1.56 1l3iE1 LEU 117 HG -0.03 0.02 -0.02 -0.04 1.64 1.58 1l3iE1 LEU 117 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 1l3iE1 LEU 117 HD23 -0.07 0.00 -0.07 -0.04 0.89 0.71 1l3iE1 ARG 118 H 0.01 0.44 -0.16 -0.55 8.46 8.20 1l3iE1 ARG 118 HA 0.04 0.06 0.41 -0.75 4.34 4.10 1l3iE1 ARG 118 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1l3iE1 ARG 118 HB3 0.01 -0.02 0.01 -0.04 1.80 1.77 1l3iE1 ARG 118 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1l3iE1 ARG 118 HG3 0.01 0.22 0.09 -0.04 1.67 1.95 1l3iE1 ARG 118 HD2 0.00 -0.09 -0.10 -0.04 3.22 2.99 1l3iE1 ARG 118 HD3 0.00 -0.00 -0.03 -0.04 3.22 3.15 1l3iE1 ILE 119 H 0.01 0.47 -0.13 -0.55 8.25 8.06 1l3iE1 ILE 119 HA 0.00 0.03 0.35 -0.75 4.18 3.82 1l3iE1 ILE 119 HB -0.00 0.04 0.13 -0.04 1.89 2.02 1l3iE1 ILE 119 HG12 -0.00 -0.00 -0.01 -0.04 1.49 1.44 1l3iE1 ILE 119 HG13 0.00 0.05 0.06 -0.04 1.21 1.28 1l3iE1 ILE 119 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.72 1l3iE1 ILE 119 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 1l3iE1 ILE 120 H 0.01 0.49 -0.16 -0.55 8.25 8.03 1l3iE1 ILE 120 HA 0.00 0.04 0.27 -0.75 4.18 3.73 1l3iE1 ILE 120 HB -0.01 0.06 0.09 -0.04 1.89 1.98 1l3iE1 ILE 120 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 1l3iE1 ILE 120 HG13 -0.01 0.21 0.02 -0.04 1.21 1.39 1l3iE1 ILE 120 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1l3iE1 ILE 120 HD13 -0.02 -0.05 -0.15 -0.04 0.88 0.62 1l3iE1 LYS 121 H 0.07 0.52 -0.19 -0.55 8.42 8.27 1l3iE1 LYS 121 HA 0.24 0.02 0.38 -0.75 4.32 4.20 1l3iE1 LYS 121 HB2 0.31 -0.04 0.11 -0.04 1.87 2.21 1l3iE1 LYS 121 HB3 0.10 0.10 0.18 -0.04 1.79 2.14 1l3iE1 LYS 121 HG2 0.04 0.00 -0.32 -0.04 1.46 1.14 1l3iE1 LYS 121 HG3 0.07 -0.00 0.04 -0.04 1.46 1.52 1l3iE1 LYS 121 HD2 0.01 0.03 0.08 -0.04 1.69 1.76 1l3iE1 LYS 121 HD3 0.01 -0.08 0.03 -0.04 1.68 1.60 1l3iE1 LYS 121 HE2 -0.06 -0.07 -0.02 -0.04 2.99 2.79 1l3iE1 LYS 121 HE3 -0.21 0.02 0.03 -0.04 2.99 2.79 1l3iE1 ASP 122 H 0.04 0.38 -0.25 -0.55 8.40 8.02 1l3iE1 ASP 122 HA 0.02 0.03 0.43 -0.75 4.63 4.35 1l3iE1 ASP 122 HB2 0.01 0.12 0.04 -0.04 2.71 2.84 1l3iE1 ASP 122 HB3 0.00 -0.08 0.10 -0.04 2.70 2.68 1l3iE1 LYS 123 H 0.03 0.33 -0.50 -0.55 8.42 7.72 1l3iE1 LYS 123 HA 0.00 0.15 0.91 -0.75 4.32 4.62 1l3iE1 LYS 123 HB2 -0.01 -0.02 0.01 -0.04 1.87 1.81 1l3iE1 LYS 123 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.77 1l3iE1 LYS 123 HG2 -0.02 -0.02 -0.18 -0.04 1.46 1.20 1l3iE1 LYS 123 HG3 -0.01 0.22 -0.14 -0.04 1.46 1.49 1l3iE1 LYS 123 HD2 -0.04 -0.06 -0.19 -0.04 1.69 1.36 1l3iE1 LYS 123 HD3 -0.04 -0.15 -0.11 -0.04 1.68 1.34 1l3iE1 LYS 123 HE2 -0.10 0.00 -0.17 -0.04 2.99 2.68 1l3iE1 LYS 123 HE3 -0.05 -0.15 -0.21 -0.04 2.99 2.53 1l3iE1 LEU 124 H 0.05 0.34 -0.13 -0.55 8.37 8.09 1l3iE1 LEU 124 HA 0.03 0.12 0.66 -0.75 4.35 4.41 1l3iE1 LEU 124 HB2 0.08 0.06 0.04 -0.04 1.64 1.79 1l3iE1 LEU 124 HB3 0.12 -0.00 0.13 -0.04 1.64 1.85 1l3iE1 LEU 124 HG 0.08 0.12 -0.12 -0.04 1.64 1.68 1l3iE1 LEU 124 HD13 0.02 0.03 -0.23 -0.04 0.93 0.71 1l3iE1 LEU 124 HD23 0.13 -0.02 -0.23 -0.04 0.89 0.73 1l3iE1 LYS 125 H 0.03 0.66 0.33 -0.55 8.42 8.89 1l3iE1 LYS 125 HA 0.02 0.02 0.40 -0.75 4.32 4.01 1l3iE1 LYS 125 HB2 0.03 -0.00 -0.05 -0.04 1.87 1.80 1l3iE1 LYS 125 HB3 0.02 -0.02 0.04 -0.04 1.79 1.80 1l3iE1 LYS 125 HG2 0.02 -0.04 -0.05 -0.04 1.46 1.34 1l3iE1 LYS 125 HG3 0.02 0.07 -0.21 -0.04 1.46 1.30 1l3iE1 LYS 125 HD2 0.02 0.05 -0.18 -0.04 1.69 1.54 1l3iE1 LYS 125 HD3 0.02 -0.06 -0.17 -0.04 1.68 1.44 1l3iE1 LYS 125 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1l3iE1 LYS 125 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 1l3iE1 PRO 126 HA 0.03 0.01 0.47 -0.51 4.44 4.44 1l3iE1 PRO 126 HB2 0.02 -0.00 0.10 -0.04 2.28 2.35 1l3iE1 PRO 126 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1l3iE1 PRO 126 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 1l3iE1 PRO 126 HG3 0.01 0.06 0.12 -0.04 2.03 2.18 1l3iE1 PRO 126 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1l3iE1 PRO 126 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 1l3iE1 GLY 127 H 0.04 0.12 0.23 -0.55 8.43 8.28 1l3iE1 GLY 127 HA2 0.04 -0.07 0.39 -0.51 4.01 3.86 1l3iE1 GLY 127 HA3 0.03 0.04 0.53 -0.51 4.01 4.10 1l3iE1 GLY 128 H 0.06 0.22 -0.06 -0.55 8.43 8.09 1l3iE1 GLY 128 HA2 0.03 0.19 0.68 -0.51 4.01 4.40 1l3iE1 GLY 128 HA3 0.04 0.02 0.31 -0.51 4.01 3.88 1l3iE1 ARG 129 H 0.01 0.58 0.41 -0.55 8.46 8.91 1l3iE1 ARG 129 HA 0.01 0.18 0.91 -0.75 4.34 4.69 1l3iE1 ARG 129 HB2 0.00 -0.04 0.17 -0.04 1.90 2.00 1l3iE1 ARG 129 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1l3iE1 ARG 129 HG2 0.03 0.04 -0.03 -0.04 1.67 1.67 1l3iE1 ARG 129 HG3 0.03 0.02 -0.31 -0.04 1.67 1.37 1l3iE1 ARG 129 HD2 0.00 0.19 0.09 -0.04 3.22 3.46 1l3iE1 ARG 129 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1l3iE1 ILE 130 H -0.08 0.20 0.20 -0.55 8.25 8.03 1l3iE1 ILE 130 HA -0.06 0.28 1.04 -0.75 4.18 4.68 1l3iE1 ILE 130 HB -0.28 -0.07 0.11 -0.04 1.89 1.60 1l3iE1 ILE 130 HG12 -0.12 0.03 -0.15 -0.04 1.49 1.22 1l3iE1 ILE 130 HG13 -0.21 0.03 -0.30 -0.04 1.21 0.69 1l3iE1 ILE 130 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.63 1l3iE1 ILE 130 HD13 -0.47 -0.00 -0.12 -0.04 0.88 0.25 1l3iE1 ILE 131 H -0.03 0.69 0.37 -0.55 8.25 8.73 1l3iE1 ILE 131 HA 0.05 0.27 0.94 -0.75 4.18 4.69 1l3iE1 ILE 131 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 1l3iE1 ILE 131 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 1l3iE1 ILE 131 HG13 0.03 0.03 -0.77 -0.04 1.21 0.45 1l3iE1 ILE 131 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.68 1l3iE1 ILE 131 HD13 -0.03 0.04 -0.25 -0.04 0.88 0.60 1l3iE1 VAL 132 H 0.01 0.87 0.34 -0.55 8.24 8.91 1l3iE1 VAL 132 HA -0.01 0.10 1.07 -0.75 4.13 4.53 1l3iE1 VAL 132 HB -0.02 -0.01 0.18 -0.04 2.12 2.23 1l3iE1 VAL 132 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 1l3iE1 VAL 132 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.81 1l3iE1 THR 133 H -0.01 0.57 0.24 -0.55 8.28 8.54 1l3iE1 THR 133 HA 0.00 0.23 0.83 -0.75 4.39 4.70 1l3iE1 THR 133 HB -0.01 -0.00 0.22 -0.04 4.32 4.48 1l3iE1 THR 133 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.07 1l3iE1 ALA 134 H 0.01 0.82 0.30 -0.55 8.40 8.98 1l3iE1 ALA 134 HA 0.00 0.07 1.09 -0.75 4.34 4.74 1l3iE1 ALA 134 HB3 0.01 0.01 -0.15 -0.04 1.41 1.24 1l3iE1 ILE 135 H 0.00 0.03 0.22 -0.55 8.25 7.95 1l3iE1 ILE 135 HA 0.00 0.33 0.97 -0.75 4.18 4.73 1l3iE1 ILE 135 HB -0.00 0.05 0.12 -0.04 1.89 2.01 1l3iE1 ILE 135 HG12 -0.00 -0.03 0.12 -0.04 1.49 1.53 1l3iE1 ILE 135 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.01 1l3iE1 ILE 135 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 1l3iE1 ILE 135 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1l3iE1 LEU 136 H 0.01 -0.05 0.16 -0.55 8.37 7.94 1l3iE1 LEU 136 HA 0.01 0.24 0.81 -0.75 4.35 4.66 1l3iE1 LEU 136 HB2 0.01 -0.12 0.17 -0.04 1.64 1.66 1l3iE1 LEU 136 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1l3iE1 LEU 136 HG 0.01 -0.01 0.07 -0.04 1.64 1.67 1l3iE1 LEU 136 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1l3iE1 LEU 136 HD23 0.01 0.06 0.01 -0.04 0.89 0.92 1l3iE1 LEU 137 H 0.01 0.25 0.16 -0.55 8.37 8.24 1l3iE1 LEU 137 HA 0.03 0.14 0.29 -0.75 4.35 4.05 1l3iE1 LEU 137 HB2 0.01 0.10 0.11 -0.04 1.64 1.82 1l3iE1 LEU 137 HB3 0.01 -0.05 0.16 -0.04 1.64 1.72 1l3iE1 LEU 137 HG 0.01 -0.02 -0.24 -0.04 1.64 1.35 1l3iE1 LEU 137 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 1l3iE1 LEU 137 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1l3iE1 GLU 138 H 0.03 0.06 -0.19 -0.55 8.60 7.95 1l3iE1 GLU 138 HA 0.11 0.14 0.37 -0.75 4.29 4.15 1l3iE1 GLU 138 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 1l3iE1 GLU 138 HB3 0.07 0.05 0.02 -0.04 1.99 2.09 1l3iE1 GLU 138 HG2 0.03 0.06 0.03 -0.04 2.34 2.42 1l3iE1 GLU 138 HG3 0.03 0.07 0.02 -0.04 2.34 2.42 1l3iE1 THR 139 H 0.04 0.06 -0.26 -0.55 8.28 7.57 1l3iE1 THR 139 HA 0.02 0.00 0.31 -0.75 4.39 3.96 1l3iE1 THR 139 HB 0.02 0.12 0.07 -0.04 4.32 4.49 1l3iE1 THR 139 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.14 1l3iE1 LYS 140 H 0.05 0.33 -0.35 -0.55 8.42 7.89 1l3iE1 LYS 140 HA 0.02 0.04 0.31 -0.75 4.32 3.94 1l3iE1 LYS 140 HB2 0.06 0.12 0.06 -0.04 1.87 2.08 1l3iE1 LYS 140 HB3 0.05 0.03 -0.09 -0.04 1.79 1.73 1l3iE1 LYS 140 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.34 1l3iE1 LYS 140 HG3 0.03 -0.02 -0.18 -0.04 1.46 1.25 1l3iE1 LYS 140 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 1l3iE1 LYS 140 HD3 0.03 0.01 -0.12 -0.04 1.68 1.55 1l3iE1 LYS 140 HE2 0.02 0.03 -0.16 -0.04 2.99 2.83 1l3iE1 LYS 140 HE3 0.02 -0.07 -0.53 -0.04 2.99 2.36 1l3iE1 PHE 141 H 0.19 0.30 -0.15 -0.55 8.34 8.12 1l3iE1 PHE 141 HA -0.01 0.09 0.41 -0.75 4.62 4.36 1l3iE1 PHE 141 HB2 -0.00 -0.02 0.09 -0.04 3.15 3.18 1l3iE1 PHE 141 HB3 -0.00 0.01 0.20 -0.04 3.06 3.22 1l3iE1 PHE 141 HD2 -0.00 -0.02 0.00 -0.04 7.28 7.22 1l3iE1 PHE 141 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1l3iE1 PHE 141 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1l3iE1 GLU 142 H 0.05 0.59 0.02 -0.55 8.60 8.71 1l3iE1 GLU 142 HA -0.34 0.02 0.30 -0.75 4.29 3.51 1l3iE1 GLU 142 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 1l3iE1 GLU 142 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.88 1l3iE1 GLU 142 HG2 -0.01 -0.12 -0.07 -0.04 2.34 2.10 1l3iE1 GLU 142 HG3 -0.06 -0.02 -0.15 -0.04 2.34 2.07 1l3iE1 ALA 143 H -0.06 0.58 -0.24 -0.55 8.40 8.13 1l3iE1 ALA 143 HA -0.06 -0.07 0.21 -0.75 4.34 3.67 1l3iE1 ALA 143 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1l3iE1 GLU 145 HA -0.15 -0.06 0.31 -0.75 4.29 3.64 1l3iE1 GLU 145 HB2 -0.69 0.05 0.07 -0.04 2.09 1.48 1l3iE1 GLU 145 HB3 -0.37 -0.02 0.06 -0.04 1.99 1.62 1l3iE1 GLU 145 HG2 -0.12 -0.02 -0.13 -0.04 2.34 2.03 1l3iE1 GLU 145 HG3 -0.12 -0.01 0.03 -0.04 2.34 2.20 1l3iE1 CYS 146 H -0.13 0.70 -0.37 -0.55 8.50 8.15 1l3iE1 CYS 146 HA -0.04 -0.01 0.34 -0.75 4.58 4.11 1l3iE1 CYS 146 HB2 -0.05 0.10 0.08 -0.04 2.97 3.07 1l3iE1 CYS 146 HB3 -0.01 -0.02 -0.06 -0.04 2.97 2.83 1l3iE1 LEU 147 H -0.04 0.62 0.22 -0.55 8.37 8.63 1l3iE1 LEU 147 HA 0.14 0.04 0.34 -0.75 4.35 4.11 1l3iE1 LEU 147 HB2 -0.05 0.08 -0.00 -0.04 1.64 1.63 1l3iE1 LEU 147 HB3 -0.02 -0.02 -0.09 -0.04 1.64 1.46 1l3iE1 LEU 147 HG -0.07 0.09 0.05 -0.04 1.64 1.66 1l3iE1 LEU 147 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1l3iE1 LEU 147 HD23 -0.24 -0.02 -0.07 -0.04 0.89 0.52 1l3iE1 ARG 148 H -0.01 0.18 -0.41 -0.55 8.46 7.66 1l3iE1 ARG 148 HA 0.04 0.24 0.45 -0.75 4.34 4.30 1l3iE1 ARG 148 HB2 -0.03 0.11 0.12 -0.04 1.90 2.05 1l3iE1 ARG 148 HB3 -0.01 -0.03 -0.06 -0.04 1.80 1.66 1l3iE1 ARG 148 HG2 -0.00 0.05 0.04 -0.04 1.67 1.72 1l3iE1 ARG 148 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 1l3iE1 ARG 148 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 1l3iE1 ARG 148 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.15 1l3iE1 ASP 149 H -0.01 0.56 -0.02 -0.55 8.40 8.38 1l3iE1 ASP 149 HA -0.01 0.01 0.50 -0.75 4.63 4.38 1l3iE1 ASP 149 HB2 -0.01 0.07 0.14 -0.04 2.71 2.86 1l3iE1 ASP 149 HB3 -0.01 -0.08 0.05 -0.04 2.70 2.62 1l3iE1 LEU 150 H 0.06 0.43 -0.31 -0.55 8.37 8.02 1l3iE1 LEU 150 HA -0.02 0.08 0.69 -0.75 4.35 4.36 1l3iE1 LEU 150 HB2 0.30 0.03 0.01 -0.04 1.64 1.95 1l3iE1 LEU 150 HB3 0.10 -0.01 0.13 -0.04 1.64 1.82 1l3iE1 LEU 150 HG 0.06 0.14 -0.08 -0.04 1.64 1.73 1l3iE1 LEU 150 HD13 0.13 -0.03 -0.23 -0.04 0.93 0.76 1l3iE1 LEU 150 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 1l3iE1 GLY 151 H -0.03 0.31 -0.60 -0.55 8.43 7.57 1l3iE1 GLY 151 HA2 -0.08 0.02 0.27 -0.51 4.01 3.71 1l3iE1 GLY 151 HA3 -0.20 0.04 0.43 -0.51 4.01 3.77 1l3iE1 PHE 152 H 0.12 0.48 0.02 -0.55 8.34 8.41 1l3iE1 PHE 152 HA -0.02 0.15 0.75 -0.75 4.62 4.75 1l3iE1 PHE 152 HB2 -0.03 0.03 -0.07 -0.04 3.15 3.03 1l3iE1 PHE 152 HB3 -0.03 -0.02 0.01 -0.04 3.06 2.98 1l3iE1 PHE 152 HD2 -0.02 0.02 0.01 -0.04 7.28 7.26 1l3iE1 PHE 152 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1l3iE1 PHE 152 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 1l3iE1 ASP 153 H 0.17 0.15 0.21 -0.55 8.40 8.39 1l3iE1 ASP 153 HA 0.02 0.09 0.65 -0.75 4.63 4.63 1l3iE1 ASP 153 HB2 0.04 0.05 0.16 -0.04 2.71 2.92 1l3iE1 ASP 153 HB3 0.04 -0.10 0.24 -0.04 2.70 2.83 1l3iE1 VAL 154 H -0.02 0.17 0.11 -0.55 8.24 7.94 1l3iE1 VAL 154 HA -0.13 0.33 0.97 -0.75 4.13 4.54 1l3iE1 VAL 154 HB -0.06 -0.04 -0.07 -0.04 2.12 1.92 1l3iE1 VAL 154 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 1l3iE1 VAL 154 HG23 0.00 0.03 -0.41 -0.04 0.95 0.53 1l3iE1 ASN 155 H -0.41 0.60 0.35 -0.55 8.53 8.52 1l3iE1 ASN 155 HA -0.19 0.09 0.73 -0.75 4.76 4.65 1l3iE1 ASN 155 HB2 -1.18 0.08 -0.01 -0.04 2.88 1.73 1l3iE1 ASN 155 HB3 -0.34 -0.02 0.02 -0.04 2.79 2.41 1l3iE1 ASN 155 HD21 -0.06 -0.04 -0.23 -0.04 7.03 6.66 1l3iE1 ASN 155 HD22 -0.22 0.07 -0.36 -0.04 7.74 7.19 1l3iE1 ILE 156 H -0.08 0.24 0.18 -0.55 8.25 8.04 1l3iE1 ILE 156 HA 0.01 0.38 0.92 -0.75 4.18 4.73 1l3iE1 ILE 156 HB -0.03 0.05 -0.08 -0.04 1.89 1.78 1l3iE1 ILE 156 HG12 0.03 -0.06 -0.31 -0.04 1.49 1.11 1l3iE1 ILE 156 HG13 0.03 0.05 -0.13 -0.04 1.21 1.12 1l3iE1 ILE 156 HG23 -0.00 -0.01 -0.03 -0.04 0.93 0.84 1l3iE1 ILE 156 HD13 0.02 -0.00 -0.12 -0.04 0.88 0.73 1l3iE1 THR 157 H 0.13 0.50 0.27 -0.55 8.28 8.62 1l3iE1 THR 157 HA 0.07 0.14 0.87 -0.75 4.39 4.71 1l3iE1 THR 157 HB 0.11 -0.00 0.13 -0.04 4.32 4.51 1l3iE1 THR 157 HG23 0.03 0.00 -0.13 -0.04 1.22 1.08 1l3iE1 GLU 158 H 0.03 0.21 0.12 -0.55 8.60 8.42 1l3iE1 GLU 158 HA 0.02 0.29 1.27 -0.75 4.29 5.11 1l3iE1 GLU 158 HB2 0.02 -0.05 -0.08 -0.04 2.09 1.95 1l3iE1 GLU 158 HB3 0.02 -0.01 0.08 -0.04 1.99 2.03 1l3iE1 GLU 158 HG2 0.01 -0.02 -0.30 -0.04 2.34 1.99 1l3iE1 GLU 158 HG3 0.01 0.15 -0.25 -0.04 2.34 2.21 1l3iE1 LEU 159 H 0.01 0.65 0.31 -0.55 8.37 8.79 1l3iE1 LEU 159 HA 0.01 0.15 0.86 -0.75 4.35 4.61 1l3iE1 LEU 159 HB2 -0.00 -0.00 0.13 -0.04 1.64 1.72 1l3iE1 LEU 159 HB3 -0.00 0.00 -0.16 -0.04 1.64 1.44 1l3iE1 LEU 159 HG 0.00 -0.00 -0.15 -0.04 1.64 1.45 1l3iE1 LEU 159 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1l3iE1 LEU 159 HD23 -0.00 0.02 -0.13 -0.04 0.89 0.74 1l3iE1 ASN 160 H 0.00 0.27 0.12 -0.55 8.53 8.38 1l3iE1 ASN 160 HA 0.00 0.17 0.82 -0.75 4.76 5.00 1l3iE1 ASN 160 HB2 0.00 -0.01 0.15 -0.04 2.88 2.99 1l3iE1 ASN 160 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 1l3iE1 ASN 160 HD21 0.00 -0.02 -0.09 -0.04 7.03 6.88 1l3iE1 ASN 160 HD22 0.01 0.03 -0.13 -0.04 7.74 7.60 1l3iE1 ILE 161 H -0.00 0.26 0.05 -0.55 8.25 8.01 1l3iE1 ILE 161 HA -0.00 0.18 0.94 -0.75 4.18 4.55 1l3iE1 ILE 161 HB -0.01 -0.03 0.01 -0.04 1.89 1.82 1l3iE1 ILE 161 HG12 -0.00 0.06 -0.14 -0.04 1.49 1.36 1l3iE1 ILE 161 HG13 -0.00 -0.14 -0.52 -0.04 1.21 0.51 1l3iE1 ILE 161 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.74 1l3iE1 ILE 161 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1l3iE1 ALA 162 H -0.00 0.28 0.16 -0.55 8.40 8.29 1l3iE1 ALA 162 HA -0.00 0.31 0.75 -0.75 4.34 4.64 1l3iE1 ALA 162 HB3 0.00 0.00 -0.10 -0.04 1.41 1.27 1l3iE1 ARG 163 H 0.00 0.84 0.24 -0.55 8.46 8.99 1l3iE1 ARG 163 HA 0.00 0.08 0.90 -0.75 4.34 4.56 1l3iE1 ARG 163 HB2 0.00 0.04 0.05 -0.04 1.90 1.95 1l3iE1 ARG 163 HB3 0.00 0.01 0.04 -0.04 1.80 1.82 1l3iE1 ARG 163 HG2 0.00 0.04 -0.07 -0.04 1.67 1.60 1l3iE1 ARG 163 HG3 0.00 -0.06 -0.31 -0.04 1.67 1.26 1l3iE1 ARG 163 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 1l3iE1 ARG 163 HD3 0.00 -0.03 -0.04 -0.04 3.22 3.11 1l3iE1 GLY 164 H 0.00 0.08 0.08 -0.55 8.43 8.05 1l3iE1 GLY 164 HA2 0.00 0.10 0.31 -0.51 4.01 3.91 1l3iE1 GLY 164 HA3 0.00 -0.02 0.23 -0.51 4.01 3.72 1l3iE1 ARG 165 H 0.00 0.22 0.29 -0.55 8.46 8.41 1l3iE1 ARG 165 HA 0.00 0.12 0.78 -0.75 4.34 4.49 1l3iE1 ARG 165 HB2 0.00 0.10 -0.06 -0.04 1.90 1.90 1l3iE1 ARG 165 HB3 0.00 -0.01 0.10 -0.04 1.80 1.84 1l3iE1 ARG 165 HG2 0.00 0.08 -0.10 -0.04 1.67 1.62 1l3iE1 ARG 165 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1l3iE1 ARG 165 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 1l3iE1 ARG 165 HD3 0.00 -0.00 -0.05 -0.04 3.22 3.13 1l3iE1 ALA 166 H 0.00 0.14 0.12 -0.55 8.40 8.11 1l3iE1 ALA 166 HA 0.00 0.24 0.62 -0.75 4.34 4.45 1l3iE1 ALA 166 HB3 0.00 -0.01 0.08 -0.04 1.41 1.44 1l3iE1 LEU 167 H 0.00 0.60 0.13 -0.55 8.37 8.55 1l3iE1 LEU 167 HA 0.00 0.14 0.87 -0.75 4.35 4.60 1l3iE1 LEU 167 HB2 0.00 0.07 -0.11 -0.04 1.64 1.56 1l3iE1 LEU 167 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1l3iE1 LEU 167 HG 0.00 0.01 -0.40 -0.04 1.64 1.21 1l3iE1 LEU 167 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1l3iE1 LEU 167 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 1l3iE1 ASP 168 H 0.00 0.19 0.06 -0.55 8.40 8.11 1l3iE1 ASP 168 HA 0.00 0.03 0.35 -0.75 4.63 4.26 1l3iE1 ASP 168 HB2 0.00 0.07 -0.01 -0.04 2.71 2.73 1l3iE1 ASP 168 HB3 0.00 0.03 0.15 -0.04 2.70 2.84 1l3iE1 ARG 169 H 0.00 0.05 -0.20 -0.55 8.46 7.76 1l3iE1 ARG 169 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 1l3iE1 ARG 169 HB2 0.00 0.23 0.04 -0.04 1.90 2.13 1l3iE1 ARG 169 HB3 0.00 -0.02 0.16 -0.04 1.80 1.90 1l3iE1 ARG 169 HG2 0.00 -0.06 -0.31 -0.04 1.67 1.26 1l3iE1 ARG 169 HG3 0.00 0.01 -0.05 -0.04 1.67 1.59 1l3iE1 ARG 169 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 1l3iE1 ARG 169 HD3 0.00 -0.06 0.04 -0.04 3.22 3.16 1l3iE1 GLY 170 H 0.00 0.67 -0.40 -0.55 8.43 8.15 1l3iE1 GLY 170 HA2 0.00 0.16 0.81 -0.51 4.01 4.47 1l3iE1 GLY 170 HA3 0.00 0.03 0.32 -0.51 4.01 3.85 1l3iE1 THR 171 H 0.00 0.20 0.08 -0.55 8.28 8.02 1l3iE1 THR 171 HA 0.00 0.33 0.79 -0.75 4.39 4.76 1l3iE1 THR 171 HB 0.00 0.00 0.06 -0.04 4.32 4.34 1l3iE1 THR 171 HG23 0.00 0.01 -0.04 -0.04 1.22 1.16 1l3iE1 VAL 174 HA 0.00 -0.13 0.28 -0.75 4.13 3.52 1l3iE1 VAL 174 HB 0.00 0.03 0.12 -0.04 2.12 2.23 1l3iE1 VAL 174 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 1l3iE1 VAL 174 HG23 0.00 -0.03 0.08 -0.04 0.95 0.97 1l3iE1 SER 175 H 0.00 0.02 0.13 -0.55 8.46 8.06 1l3iE1 SER 175 HA -0.00 0.25 0.87 -0.75 4.49 4.85 1l3iE1 SER 175 HB2 -0.00 0.10 0.06 -0.04 3.95 4.07 1l3iE1 SER 175 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 1l3iE1 ARG 176 H -0.00 0.60 0.38 -0.55 8.46 8.88 1l3iE1 ARG 176 HA -0.00 0.10 0.84 -0.75 4.34 4.52 1l3iE1 ARG 176 HB2 -0.01 -0.04 0.08 -0.04 1.90 1.89 1l3iE1 ARG 176 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1l3iE1 ARG 176 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.58 1l3iE1 ARG 176 HG3 -0.00 0.07 -0.17 -0.04 1.67 1.53 1l3iE1 ARG 176 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.06 1l3iE1 ARG 176 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 1l3iE1 ASN 177 H -0.01 0.06 0.14 -0.55 8.53 8.18 1l3iE1 ASN 177 HA -0.00 0.06 0.45 -0.75 4.76 4.51 1l3iE1 ASN 177 HB2 -0.01 -0.05 0.13 -0.04 2.88 2.91 1l3iE1 ASN 177 HB3 -0.00 0.08 0.12 -0.04 2.79 2.95 1l3iE1 ASN 177 HD21 -0.00 -0.00 0.05 -0.04 7.03 7.03 1l3iE1 ASN 177 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.74 1l3iE1 PRO 178 HA -0.00 0.29 0.67 -0.51 4.44 4.89 1l3iE1 PRO 178 HB2 0.01 -0.02 -0.07 -0.04 2.28 2.16 1l3iE1 PRO 178 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1l3iE1 PRO 178 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 1l3iE1 PRO 178 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1l3iE1 PRO 178 HD2 -0.00 0.01 0.26 -0.04 3.68 3.91 1l3iE1 PRO 178 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1l3iE1 VAL 179 H 0.00 0.44 0.31 -0.55 8.24 8.44 1l3iE1 VAL 179 HA 0.00 0.19 0.82 -0.75 4.13 4.39 1l3iE1 VAL 179 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1l3iE1 VAL 179 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1l3iE1 VAL 179 HG23 -0.01 0.03 -0.17 -0.04 0.95 0.76 1l3iE1 ALA 180 H 0.01 0.60 0.30 -0.55 8.40 8.76 1l3iE1 ALA 180 HA 0.02 0.29 1.14 -0.75 4.34 5.04 1l3iE1 ALA 180 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.35 1l3iE1 LEU 181 H 0.06 0.60 0.30 -0.55 8.37 8.79 1l3iE1 LEU 181 HA 0.04 0.28 1.06 -0.75 4.35 4.99 1l3iE1 LEU 181 HB2 0.08 -0.02 0.17 -0.04 1.64 1.83 1l3iE1 LEU 181 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 1l3iE1 LEU 181 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 1l3iE1 LEU 181 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 1l3iE1 LEU 181 HD23 -0.00 0.01 -0.11 -0.04 0.89 0.75 1l3iE1 ILE 182 H 0.04 0.64 0.28 -0.55 8.25 8.66 1l3iE1 ILE 182 HA -0.01 0.28 1.06 -0.75 4.18 4.76 1l3iE1 ILE 182 HB -0.01 -0.10 0.21 -0.04 1.89 1.95 1l3iE1 ILE 182 HG12 -0.02 0.11 0.03 -0.04 1.49 1.57 1l3iE1 ILE 182 HG13 -0.01 0.02 -0.03 -0.04 1.21 1.15 1l3iE1 ILE 182 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1l3iE1 ILE 182 HD13 0.01 -0.06 -0.20 -0.04 0.88 0.59 1l3iE1 TYR 183 H -0.35 0.57 0.31 -0.55 8.29 8.27 1l3iE1 TYR 183 HA -0.07 0.26 1.11 -0.75 4.56 5.10 1l3iE1 TYR 183 HB2 -0.04 0.18 0.10 -0.04 3.06 3.26 1l3iE1 TYR 183 HB3 -0.04 -0.11 -0.15 -0.04 2.98 2.64 1l3iE1 TYR 183 HD2 -0.02 0.11 -0.27 -0.04 7.15 6.94 1l3iE1 TYR 183 HE2 -0.01 -0.04 -0.17 -0.04 6.85 6.59 1l3iE1 THR 184 H -0.00 0.40 0.34 -0.55 8.28 8.47 1l3iE1 THR 184 HA -0.09 0.32 0.99 -0.75 4.39 4.86 1l3iE1 THR 184 HB -0.05 0.01 0.19 -0.04 4.32 4.43 1l3iE1 THR 184 HG23 -0.52 -0.02 -0.06 -0.04 1.22 0.58 1l3iE1 GLY 185 H 0.06 0.23 0.32 -0.55 8.43 8.49 1l3iE1 GLY 185 HA2 0.09 -0.01 0.45 -0.51 4.01 4.03 1l3iE1 GLY 185 HA3 0.07 -0.03 0.37 -0.51 4.01 3.91 1l3iE1 VAL 186 H 0.07 0.02 0.10 -0.55 8.24 7.89 1l3iE1 VAL 186 HA 0.06 0.31 0.28 -0.75 4.13 4.03 1l3iE1 VAL 186 HB 0.04 -0.10 0.10 -0.04 2.12 2.12 1l3iE1 VAL 186 HG13 0.03 0.03 0.04 -0.04 0.97 1.03 1l3iE1 VAL 186 HG23 0.05 0.02 0.04 -0.04 0.95 1.02