============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 2 1.000 1.174 1.634 -23.978 -99.200 -91.000 PHE 21 1.000 -25.334 -12.191 -9.519 -99.200 -91.000 HIS 24 0.900 -17.868 -1.685 -3.880 -99.200 -91.000 HIS 31 0.900 -14.282 14.855 -15.079 -99.200 -91.000 HIS 44 0.900 -15.097 1.651 -11.157 -99.200 -91.000 HIS 58 0.900 -23.229 9.084 -5.043 -99.200 -91.000 PHE 61 1.000 -18.844 0.278 -9.441 -99.200 -91.000 TRP 81 1.040 -12.587 10.463 -4.283 -99.200 -91.000 TRP6 81 1.020 -13.482 12.296 -5.544 -99.200 -91.000 PHE 90 1.000 -21.997 -1.024 -30.577 -99.200 -91.000 HIS 97 0.900 -11.394 3.410 -24.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i18B1 MET 1 HA 0.15 -0.05 0.20 -0.75 4.52 4.08 1i18B1 MET 1 HB2 0.08 -0.03 -0.04 -0.04 2.15 2.13 1i18B1 MET 1 HB3 0.06 -0.01 0.03 -0.04 2.03 2.08 1i18B1 MET 1 HG2 0.06 -0.01 0.03 -0.04 2.63 2.67 1i18B1 MET 1 HG3 0.08 -0.03 -0.26 -0.04 2.56 2.32 1i18B1 MET 1 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.09 1i18B1 PHE 2 H 0.34 0.22 0.09 -0.55 8.34 8.44 1i18B1 PHE 2 HA 0.02 0.04 0.55 -0.75 4.62 4.47 1i18B1 PHE 2 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 1i18B1 PHE 2 HB3 0.01 0.14 -0.47 -0.04 3.06 2.70 1i18B1 PHE 2 HD2 0.01 -0.04 0.01 -0.04 7.28 7.21 1i18B1 PHE 2 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.30 1i18B1 PHE 2 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.24 1i18B1 THR 3 H -0.10 0.00 0.19 -0.55 8.28 7.83 1i18B1 THR 3 HA -0.46 0.26 0.89 -0.75 4.39 4.32 1i18B1 THR 3 HB -0.15 0.05 0.06 -0.04 4.32 4.24 1i18B1 THR 3 HG23 -0.07 0.08 -0.40 -0.04 1.22 0.80 1i18B1 GLY 4 H -0.11 -0.04 0.19 -0.55 8.43 7.92 1i18B1 GLY 4 HA2 -0.07 0.02 0.31 -0.51 4.01 3.77 1i18B1 GLY 4 HA3 -0.09 0.07 0.33 -0.51 4.01 3.81 1i18B1 ILE 5 H -0.14 -0.14 -0.74 -0.55 8.25 6.68 1i18B1 ILE 5 HA -0.09 0.11 0.60 -0.75 4.18 4.04 1i18B1 ILE 5 HB -0.11 -0.07 0.00 -0.04 1.89 1.68 1i18B1 ILE 5 HG12 -0.12 0.08 -0.02 -0.04 1.49 1.39 1i18B1 ILE 5 HG13 -0.16 -0.17 -0.10 -0.04 1.21 0.74 1i18B1 ILE 5 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1i18B1 ILE 5 HD13 -0.09 -0.01 0.01 -0.04 0.88 0.75 1i18B1 VAL 6 H -0.07 0.13 0.11 -0.55 8.24 7.86 1i18B1 VAL 6 HA -0.12 0.05 0.48 -0.75 4.13 3.78 1i18B1 VAL 6 HB -0.05 -0.01 0.08 -0.04 2.12 2.09 1i18B1 VAL 6 HG13 -0.06 -0.09 -0.20 -0.04 0.97 0.56 1i18B1 VAL 6 HG23 -0.07 0.04 -0.27 -0.04 0.95 0.60 1i18B1 GLN 7 H -0.12 0.07 0.20 -0.55 8.47 8.07 1i18B1 GLN 7 HA -0.10 0.08 0.44 -0.75 4.36 4.03 1i18B1 GLN 7 HB2 -0.13 -0.07 0.23 -0.04 2.15 2.14 1i18B1 GLN 7 HB3 -0.15 0.05 0.05 -0.04 2.02 1.94 1i18B1 GLN 7 HG2 -0.09 0.05 0.05 -0.04 2.40 2.37 1i18B1 GLN 7 HG3 -0.13 0.03 0.10 -0.04 2.39 2.35 1i18B1 GLN 7 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1i18B1 GLN 7 HE22 -0.00 -0.04 0.08 -0.04 7.69 7.69 1i18B1 GLY 8 H -0.11 0.38 0.06 -0.55 8.43 8.21 1i18B1 GLY 8 HA2 -0.01 0.08 0.47 -0.51 4.01 4.04 1i18B1 GLY 8 HA3 -0.34 -0.01 0.30 -0.51 4.01 3.44 1i18B1 THR 9 H 0.23 0.10 0.20 -0.55 8.28 8.26 1i18B1 THR 9 HA 0.04 0.09 1.15 -0.75 4.39 4.91 1i18B1 THR 9 HB 0.37 0.02 0.04 -0.04 4.32 4.71 1i18B1 THR 9 HG23 0.09 0.02 -0.20 -0.04 1.22 1.09 1i18B1 ALA 10 H 0.04 0.52 0.42 -0.55 8.40 8.83 1i18B1 ALA 10 HA -0.17 0.37 0.92 -0.75 4.34 4.70 1i18B1 ALA 10 HB3 -0.15 0.01 -0.09 -0.04 1.41 1.14 1i18B1 LYS 11 H -0.56 0.44 0.29 -0.55 8.42 8.04 1i18B1 LYS 11 HA -1.31 0.24 0.97 -0.75 4.32 3.46 1i18B1 LYS 11 HB2 -3.55 0.01 -0.03 -0.04 1.87 -1.73 1i18B1 LYS 11 HB3 -0.88 -0.08 0.20 -0.04 1.79 0.99 1i18B1 LYS 11 HG2 -0.36 0.07 -0.41 -0.04 1.46 0.72 1i18B1 LYS 11 HG3 -0.82 0.10 -0.17 -0.04 1.46 0.53 1i18B1 LYS 11 HD2 0.63 0.03 -0.06 -0.04 1.69 2.25 1i18B1 LYS 11 HD3 -0.19 -0.06 -0.04 -0.04 1.68 1.35 1i18B1 LYS 11 HE2 0.00 -0.06 -0.08 -0.04 2.99 2.82 1i18B1 LYS 11 HE3 0.12 0.06 -0.02 -0.04 2.99 3.11 1i18B1 LEU 12 H -0.23 0.80 0.34 -0.55 8.37 8.73 1i18B1 LEU 12 HA -0.04 0.06 0.49 -0.75 4.35 4.11 1i18B1 LEU 12 HB2 -0.03 0.09 0.07 -0.04 1.64 1.73 1i18B1 LEU 12 HB3 -0.02 -0.21 0.22 -0.04 1.64 1.58 1i18B1 LEU 12 HG -0.00 -0.08 -0.21 -0.04 1.64 1.31 1i18B1 LEU 12 HD13 -0.04 0.05 -0.14 -0.04 0.93 0.76 1i18B1 LEU 12 HD23 -0.14 0.05 -0.56 -0.04 0.89 0.19 1i18B1 VAL 13 H -0.09 0.43 0.47 -0.55 8.24 8.50 1i18B1 VAL 13 HA -0.04 0.16 0.97 -0.75 4.13 4.46 1i18B1 VAL 13 HB 0.01 0.04 -0.09 -0.04 2.12 2.05 1i18B1 VAL 13 HG13 -0.57 -0.01 -0.12 -0.04 0.97 0.23 1i18B1 VAL 13 HG23 -0.18 -0.01 -0.08 -0.04 0.95 0.64 1i18B1 SER 14 H -0.11 0.27 0.32 -0.55 8.46 8.39 1i18B1 SER 14 HA -0.05 0.17 0.80 -0.75 4.49 4.66 1i18B1 SER 14 HB2 -0.21 -0.05 -0.27 -0.04 3.95 3.37 1i18B1 SER 14 HB3 -0.14 -0.04 -0.14 -0.04 3.93 3.57 1i18B1 ILE 15 H -0.03 0.22 0.16 -0.55 8.25 8.05 1i18B1 ILE 15 HA -0.12 0.09 1.01 -0.75 4.18 4.41 1i18B1 ILE 15 HB -0.06 -0.01 0.12 -0.04 1.89 1.90 1i18B1 ILE 15 HG12 0.39 0.02 -0.21 -0.04 1.49 1.64 1i18B1 ILE 15 HG13 0.09 -0.06 -0.07 -0.04 1.21 1.13 1i18B1 ILE 15 HG23 -0.45 0.07 -0.10 -0.04 0.93 0.41 1i18B1 ILE 15 HD13 0.26 0.03 -0.04 -0.04 0.88 1.09 1i18B1 ASP 16 H -0.25 0.62 0.23 -0.55 8.40 8.46 1i18B1 ASP 16 HA -0.10 0.13 0.84 -0.75 4.63 4.75 1i18B1 ASP 16 HB2 -0.15 -0.03 0.00 -0.04 2.71 2.49 1i18B1 ASP 16 HB3 -0.09 -0.00 -0.04 -0.04 2.70 2.53 1i18B1 GLU 17 H -0.08 0.22 0.12 -0.55 8.60 8.32 1i18B1 GLU 17 HA -0.09 0.04 0.94 -0.75 4.29 4.42 1i18B1 GLU 17 HB2 -0.06 0.01 0.17 -0.04 2.09 2.17 1i18B1 GLU 17 HB3 -0.05 0.02 -0.05 -0.04 1.99 1.87 1i18B1 GLU 17 HG2 -0.11 0.01 -0.09 -0.04 2.34 2.11 1i18B1 GLU 17 HG3 -0.13 -0.03 -0.30 -0.04 2.34 1.84 1i18B1 LYS 18 H -0.02 0.40 0.29 -0.55 8.42 8.53 1i18B1 LYS 18 HA -0.01 0.18 0.86 -0.75 4.32 4.60 1i18B1 LYS 18 HB2 0.10 -0.04 0.24 -0.04 1.87 2.12 1i18B1 LYS 18 HB3 0.05 -0.04 0.09 -0.04 1.79 1.84 1i18B1 LYS 18 HG2 -0.01 -0.10 -0.37 -0.04 1.46 0.94 1i18B1 LYS 18 HG3 0.02 0.08 -0.05 -0.04 1.46 1.47 1i18B1 LYS 18 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1i18B1 LYS 18 HD3 -0.01 -0.01 -0.12 -0.04 1.68 1.51 1i18B1 LYS 18 HE2 -0.01 -0.00 -0.10 -0.04 2.99 2.85 1i18B1 LYS 18 HE3 0.06 0.00 -0.09 -0.04 2.99 2.93 1i18B1 PRO 19 HA -0.06 0.07 0.27 -0.51 4.44 4.21 1i18B1 PRO 19 HB2 -0.05 0.04 0.00 -0.04 2.28 2.24 1i18B1 PRO 19 HB3 -0.04 0.05 0.11 -0.04 2.02 2.09 1i18B1 PRO 19 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 1i18B1 PRO 19 HG3 -0.02 0.08 0.10 -0.04 2.03 2.14 1i18B1 PRO 19 HD2 -0.01 0.08 0.29 -0.04 3.68 4.00 1i18B1 PRO 19 HD3 -0.02 0.23 0.19 -0.04 3.65 4.01 1i18B1 ASN 20 H -0.03 0.04 -0.36 -0.55 8.53 7.63 1i18B1 ASN 20 HA -0.35 0.07 0.46 -0.75 4.76 4.18 1i18B1 ASN 20 HB2 0.30 -0.01 0.02 -0.04 2.88 3.15 1i18B1 ASN 20 HB3 0.07 0.01 0.04 -0.04 2.79 2.87 1i18B1 ASN 20 HD21 0.01 0.02 -0.01 -0.04 7.03 7.00 1i18B1 ASN 20 HD22 -0.02 0.03 -0.00 -0.04 7.74 7.71 1i18B1 PHE 21 H 0.07 0.09 -0.17 -0.55 8.34 7.78 1i18B1 PHE 21 HA -0.01 -0.00 0.68 -0.75 4.62 4.53 1i18B1 PHE 21 HB2 -0.02 -0.04 -0.09 -0.04 3.15 2.97 1i18B1 PHE 21 HB3 -0.01 -0.04 -0.04 -0.04 3.06 2.93 1i18B1 PHE 21 HD2 -0.01 -0.11 -0.11 -0.04 7.28 7.01 1i18B1 PHE 21 HE2 -0.00 -0.03 -0.01 -0.04 7.38 7.29 1i18B1 PHE 21 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1i18B1 ARG 22 H 0.10 0.12 0.14 -0.55 8.46 8.27 1i18B1 ARG 22 HA -0.03 -0.03 0.88 -0.75 4.34 4.41 1i18B1 ARG 22 HB2 -0.02 -0.07 0.08 -0.04 1.90 1.85 1i18B1 ARG 22 HB3 0.02 0.35 0.19 -0.04 1.80 2.32 1i18B1 ARG 22 HG2 -0.16 0.04 -0.20 -0.04 1.67 1.31 1i18B1 ARG 22 HG3 -0.13 -0.03 0.05 -0.04 1.67 1.51 1i18B1 ARG 22 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1i18B1 ARG 22 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 1i18B1 THR 23 H -0.14 0.71 0.51 -0.55 8.28 8.81 1i18B1 THR 23 HA -0.10 0.23 1.05 -0.75 4.39 4.81 1i18B1 THR 23 HB -0.13 0.03 0.17 -0.04 4.32 4.35 1i18B1 THR 23 HG23 -0.15 -0.02 -0.18 -0.04 1.22 0.83 1i18B1 HIS 24 H -0.47 0.69 0.34 -0.55 8.41 8.42 1i18B1 HIS 24 HA -0.28 0.09 1.10 -0.75 4.63 4.79 1i18B1 HIS 24 HB2 -0.23 0.03 -0.04 -0.04 3.26 2.98 1i18B1 HIS 24 HB3 -0.44 -0.01 -0.09 -0.04 3.20 2.61 1i18B1 HIS 24 HD2 -0.08 0.02 -0.01 -0.04 6.97 6.86 1i18B1 HIS 24 HE1 0.04 0.09 -0.12 -0.04 7.75 7.71 1i18B1 VAL 25 H -0.09 0.59 0.39 -0.55 8.24 8.58 1i18B1 VAL 25 HA -0.25 0.43 1.12 -0.75 4.13 4.67 1i18B1 VAL 25 HB -0.18 -0.04 0.12 -0.04 2.12 1.98 1i18B1 VAL 25 HG13 -0.09 -0.00 -0.37 -0.04 0.97 0.47 1i18B1 VAL 25 HG23 -0.18 0.01 -0.29 -0.04 0.95 0.45 1i18B1 VAL 26 H 0.14 0.56 0.28 -0.55 8.24 8.67 1i18B1 VAL 26 HA -0.00 0.16 0.79 -0.75 4.13 4.33 1i18B1 VAL 26 HB -0.02 -0.11 -0.24 -0.04 2.12 1.71 1i18B1 VAL 26 HG13 0.41 -0.02 -0.39 -0.04 0.97 0.93 1i18B1 VAL 26 HG23 0.24 0.05 -0.14 -0.04 0.95 1.05 1i18B1 GLU 27 H -0.16 0.32 0.23 -0.55 8.60 8.44 1i18B1 GLU 27 HA 0.04 0.09 0.70 -0.75 4.29 4.37 1i18B1 GLU 27 HB2 -0.08 0.18 0.13 -0.04 2.09 2.27 1i18B1 GLU 27 HB3 -0.37 -0.09 0.16 -0.04 1.99 1.65 1i18B1 GLU 27 HG2 -0.23 0.05 -0.12 -0.04 2.34 2.01 1i18B1 GLU 27 HG3 -0.58 -0.02 -0.04 -0.04 2.34 1.66 1i18B1 LEU 28 H -0.07 0.49 0.10 -0.55 8.37 8.33 1i18B1 LEU 28 HA -0.02 0.05 0.56 -0.75 4.35 4.18 1i18B1 LEU 28 HB2 0.00 0.10 0.14 -0.04 1.64 1.85 1i18B1 LEU 28 HB3 -0.02 -0.04 0.18 -0.04 1.64 1.72 1i18B1 LEU 28 HG 0.02 -0.17 -0.79 -0.04 1.64 0.66 1i18B1 LEU 28 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.70 1i18B1 LEU 28 HD23 0.02 0.06 -0.12 -0.04 0.89 0.81 1i18B1 PRO 29 HA 0.04 0.12 0.35 -0.51 4.44 4.44 1i18B1 PRO 29 HB2 0.04 -0.15 0.19 -0.04 2.28 2.31 1i18B1 PRO 29 HB3 0.17 0.08 0.16 -0.04 2.02 2.39 1i18B1 PRO 29 HG2 0.38 -0.13 0.09 -0.04 2.03 2.32 1i18B1 PRO 29 HG3 0.31 0.22 0.25 -0.04 2.03 2.76 1i18B1 PRO 29 HD2 0.05 0.02 0.25 -0.04 3.68 3.95 1i18B1 PRO 29 HD3 -0.00 0.31 0.47 -0.04 3.65 4.39 1i18B1 ASP 30 H -0.02 0.18 0.19 -0.55 8.40 8.19 1i18B1 ASP 30 HA 0.02 0.14 0.46 -0.75 4.63 4.50 1i18B1 ASP 30 HB2 -0.08 -0.04 0.17 -0.04 2.71 2.71 1i18B1 ASP 30 HB3 -0.01 0.06 0.03 -0.04 2.70 2.75 1i18B1 HIS 31 H 0.05 0.08 -0.07 -0.55 8.41 7.93 1i18B1 HIS 31 HA 0.00 0.18 0.62 -0.75 4.63 4.68 1i18B1 HIS 31 HB2 0.00 0.07 0.14 -0.04 3.26 3.44 1i18B1 HIS 31 HB3 0.01 -0.01 0.08 -0.04 3.20 3.23 1i18B1 HIS 31 HD2 0.01 0.05 0.07 -0.04 6.97 7.05 1i18B1 HIS 31 HE1 0.05 -0.01 0.12 -0.04 7.75 7.87 1i18B1 MET 32 H 0.30 0.07 -0.61 -0.55 8.47 7.68 1i18B1 MET 32 HA -0.05 0.22 0.76 -0.75 4.52 4.70 1i18B1 MET 32 HB2 0.09 0.01 0.01 -0.04 2.15 2.21 1i18B1 MET 32 HB3 -0.02 -0.01 -0.05 -0.04 2.03 1.91 1i18B1 MET 32 HG2 -0.53 -0.13 -0.31 -0.04 2.63 1.62 1i18B1 MET 32 HG3 -0.10 0.04 -0.13 -0.04 2.56 2.33 1i18B1 MET 32 HE3 -0.08 -0.02 -0.28 -0.04 2.10 1.68 1i18B1 LEU 33 H 0.08 0.14 -0.23 -0.55 8.37 7.81 1i18B1 LEU 33 HA 0.01 0.05 0.37 -0.75 4.35 4.03 1i18B1 LEU 33 HB2 0.03 0.02 0.18 -0.04 1.64 1.83 1i18B1 LEU 33 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.50 1i18B1 LEU 33 HG 0.01 0.01 -0.22 -0.04 1.64 1.41 1i18B1 LEU 33 HD13 -0.01 -0.06 -0.07 -0.04 0.93 0.75 1i18B1 LEU 33 HD23 -0.03 -0.02 0.13 -0.04 0.89 0.93 1i18B1 ASP 34 H 0.03 0.12 -0.29 -0.55 8.40 7.72 1i18B1 ASP 34 HA 0.01 0.04 0.48 -0.75 4.63 4.40 1i18B1 ASP 34 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1i18B1 ASP 34 HB3 0.01 -0.00 -0.08 -0.04 2.70 2.59 1i18B1 GLY 35 H 0.00 0.15 0.10 -0.55 8.43 8.14 1i18B1 GLY 35 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.79 1i18B1 GLY 35 HA3 -0.01 0.15 0.67 -0.51 4.01 4.31 1i18B1 LEU 36 H 0.00 0.28 -0.75 -0.55 8.37 7.36 1i18B1 LEU 36 HA 0.00 -0.03 0.40 -0.75 4.35 3.96 1i18B1 LEU 36 HB2 0.00 0.14 -0.02 -0.04 1.64 1.72 1i18B1 LEU 36 HB3 0.01 0.06 -0.06 -0.04 1.64 1.62 1i18B1 LEU 36 HG 0.02 -0.07 -0.02 -0.04 1.64 1.52 1i18B1 LEU 36 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1i18B1 LEU 36 HD23 0.04 0.01 -0.25 -0.04 0.89 0.65 1i18B1 GLU 37 H 0.01 0.14 0.19 -0.55 8.60 8.39 1i18B1 GLU 37 HA 0.01 0.13 0.64 -0.75 4.29 4.32 1i18B1 GLU 37 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 1i18B1 GLU 37 HB3 0.00 0.12 -0.26 -0.04 1.99 1.81 1i18B1 GLU 37 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1i18B1 GLU 37 HG3 0.00 0.10 -0.22 -0.04 2.34 2.18 1i18B1 THR 38 H 0.01 0.12 0.13 -0.55 8.28 7.99 1i18B1 THR 38 HA 0.03 0.01 0.39 -0.75 4.39 4.07 1i18B1 THR 38 HB 0.01 0.12 0.01 -0.04 4.32 4.42 1i18B1 THR 38 HG23 0.02 0.04 -0.19 -0.04 1.22 1.04 1i18B1 GLY 39 H 0.02 0.48 0.32 -0.55 8.43 8.71 1i18B1 GLY 39 HA2 0.01 -0.02 0.36 -0.51 4.01 3.85 1i18B1 GLY 39 HA3 0.01 0.09 0.53 -0.51 4.01 4.13 1i18B1 ALA 40 H 0.02 0.18 -0.48 -0.55 8.40 7.57 1i18B1 ALA 40 HA -0.00 0.07 0.52 -0.75 4.34 4.17 1i18B1 ALA 40 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1i18B1 SER 41 H -0.00 0.35 0.20 -0.55 8.46 8.46 1i18B1 SER 41 HA 0.01 0.33 0.86 -0.75 4.49 4.94 1i18B1 SER 41 HB2 0.00 -0.07 -0.26 -0.04 3.95 3.59 1i18B1 SER 41 HB3 0.00 0.01 -0.25 -0.04 3.93 3.65 1i18B1 VAL 42 H -0.00 0.77 0.29 -0.55 8.24 8.75 1i18B1 VAL 42 HA 0.01 0.19 0.80 -0.75 4.13 4.39 1i18B1 VAL 42 HB 0.01 0.04 0.02 -0.04 2.12 2.14 1i18B1 VAL 42 HG13 0.09 -0.01 -0.32 -0.04 0.97 0.68 1i18B1 VAL 42 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.74 1i18B1 ALA 43 H 0.02 0.63 0.18 -0.55 8.40 8.68 1i18B1 ALA 43 HA 0.01 0.30 -0.06 -0.75 4.34 3.84 1i18B1 ALA 43 HB3 0.02 -0.01 -0.18 -0.04 1.41 1.20 1i18B1 HIS 44 H 0.06 0.68 0.21 -0.55 8.41 8.81 1i18B1 HIS 44 HA -0.11 0.19 0.61 -0.75 4.63 4.56 1i18B1 HIS 44 HB2 -0.17 0.07 0.24 -0.04 3.26 3.36 1i18B1 HIS 44 HB3 -0.11 0.01 0.07 -0.04 3.20 3.13 1i18B1 HIS 44 HD2 -0.17 0.01 -0.10 -0.04 6.97 6.67 1i18B1 HIS 44 HE1 -0.57 -0.01 -0.18 -0.04 7.75 6.95 1i18B1 ASN 45 H -0.07 1.42 0.43 -0.55 8.53 9.76 1i18B1 ASN 45 HA -0.03 0.00 0.34 -0.75 4.76 4.31 1i18B1 ASN 45 HB2 -0.00 -0.14 -0.24 -0.04 2.88 2.45 1i18B1 ASN 45 HB3 0.01 0.12 0.09 -0.04 2.79 2.97 1i18B1 ASN 45 HD21 -0.01 0.00 0.10 -0.04 7.03 7.08 1i18B1 ASN 45 HD22 -0.00 0.03 0.19 -0.04 7.74 7.91 1i18B1 GLY 46 H -0.00 -0.02 -1.33 -0.55 8.43 6.53 1i18B1 GLY 46 HA2 -0.00 -0.02 0.08 -0.51 4.01 3.56 1i18B1 GLY 46 HA3 0.00 0.26 0.80 -0.51 4.01 4.56 1i18B1 CYS 47 H 0.02 0.41 -0.18 -0.55 8.50 8.20 1i18B1 CYS 47 HA 0.01 0.16 0.70 -0.75 4.58 4.69 1i18B1 CYS 47 HB2 0.01 0.04 0.04 -0.04 2.97 3.02 1i18B1 CYS 47 HB3 -0.01 -0.04 0.23 -0.04 2.97 3.11 1i18B1 CYS 48 H 0.01 0.25 0.07 -0.55 8.50 8.28 1i18B1 CYS 48 HA -0.00 0.02 -0.03 -0.75 4.58 3.82 1i18B1 CYS 48 HB2 0.01 -0.01 -0.23 -0.04 2.97 2.71 1i18B1 CYS 48 HB3 0.03 0.02 -0.07 -0.04 2.97 2.91 1i18B1 LEU 49 H -0.07 0.50 0.16 -0.55 8.37 8.42 1i18B1 LEU 49 HA -0.02 0.14 0.81 -0.75 4.35 4.53 1i18B1 LEU 49 HB2 -0.03 0.07 0.17 -0.04 1.64 1.81 1i18B1 LEU 49 HB3 -0.09 0.00 -0.08 -0.04 1.64 1.44 1i18B1 LEU 49 HG -0.28 0.11 0.29 -0.04 1.64 1.72 1i18B1 LEU 49 HD13 -0.95 -0.02 -0.04 -0.04 0.93 -0.12 1i18B1 LEU 49 HD23 -0.33 -0.06 0.03 -0.04 0.89 0.49 1i18B1 THR 50 H 0.02 0.11 0.18 -0.55 8.28 8.04 1i18B1 THR 50 HA 0.02 0.43 0.85 -0.75 4.39 4.94 1i18B1 THR 50 HB 0.01 -0.08 0.05 -0.04 4.32 4.26 1i18B1 THR 50 HG23 0.01 0.07 -0.15 -0.04 1.22 1.11 1i18B1 VAL 51 H 0.05 0.51 0.19 -0.55 8.24 8.44 1i18B1 VAL 51 HA 0.14 0.12 0.53 -0.75 4.13 4.17 1i18B1 VAL 51 HB 0.04 -0.39 0.33 -0.04 2.12 2.05 1i18B1 VAL 51 HG13 0.07 0.02 -0.25 -0.04 0.97 0.76 1i18B1 VAL 51 HG23 0.07 0.02 -0.07 -0.04 0.95 0.93 1i18B1 THR 52 H 0.05 0.50 0.55 -0.55 8.28 8.83 1i18B1 THR 52 HA -0.01 0.03 0.45 -0.75 4.39 4.10 1i18B1 THR 52 HB -0.03 -0.02 -0.02 -0.04 4.32 4.21 1i18B1 THR 52 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1i18B1 GLU 53 H 0.00 0.46 0.14 -0.55 8.60 8.66 1i18B1 GLU 53 HA 0.00 0.11 0.57 -0.75 4.29 4.22 1i18B1 GLU 53 HB2 -0.01 0.15 -0.30 -0.04 2.09 1.88 1i18B1 GLU 53 HB3 -0.02 -0.08 -0.16 -0.04 1.99 1.69 1i18B1 GLU 53 HG2 0.00 0.07 -0.30 -0.04 2.34 2.07 1i18B1 GLU 53 HG3 -0.00 0.01 0.08 -0.04 2.34 2.39 1i18B1 ILE 54 H 0.01 0.20 0.14 -0.55 8.25 8.05 1i18B1 ILE 54 HA 0.04 0.12 0.95 -0.75 4.18 4.53 1i18B1 ILE 54 HB 0.02 -0.06 0.19 -0.04 1.89 1.99 1i18B1 ILE 54 HG12 0.03 0.15 -0.17 -0.04 1.49 1.47 1i18B1 ILE 54 HG13 0.03 -0.13 -0.40 -0.04 1.21 0.67 1i18B1 ILE 54 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.78 1i18B1 ILE 54 HD13 0.02 -0.02 -0.01 -0.04 0.88 0.83 1i18B1 ASN 55 H 0.07 0.47 -0.21 -0.55 8.53 8.32 1i18B1 ASN 55 HA 0.04 0.16 0.70 -0.75 4.76 4.91 1i18B1 ASN 55 HB2 0.11 -0.06 -0.10 -0.04 2.88 2.79 1i18B1 ASN 55 HB3 0.12 -0.01 0.11 -0.04 2.79 2.97 1i18B1 ASN 55 HD21 0.00 -0.09 -0.59 -0.04 7.03 6.31 1i18B1 ASN 55 HD22 -0.02 0.02 -0.26 -0.04 7.74 7.43 1i18B1 GLY 56 H 0.03 0.30 -0.35 -0.55 8.43 7.86 1i18B1 GLY 56 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1i18B1 GLY 56 HA3 0.00 0.02 0.54 -0.51 4.01 4.06 1i18B1 ASN 57 H -0.09 0.14 0.24 -0.55 8.53 8.27 1i18B1 ASN 57 HA -0.05 0.13 0.48 -0.75 4.76 4.56 1i18B1 ASN 57 HB2 -0.10 0.09 0.14 -0.04 2.88 2.97 1i18B1 ASN 57 HB3 -0.13 -0.05 0.18 -0.04 2.79 2.74 1i18B1 ASN 57 HD21 -0.67 -0.04 -0.06 -0.04 7.03 6.22 1i18B1 ASN 57 HD22 -0.37 -0.00 0.04 -0.04 7.74 7.37 1i18B1 HIS 58 H -0.06 0.29 -0.37 -0.55 8.41 7.72 1i18B1 HIS 58 HA -0.02 0.20 0.73 -0.75 4.63 4.78 1i18B1 HIS 58 HB2 -0.02 0.22 0.08 -0.04 3.26 3.50 1i18B1 HIS 58 HB3 -0.02 -0.09 -0.12 -0.04 3.20 2.92 1i18B1 HIS 58 HD2 -0.02 0.07 0.04 -0.04 6.97 7.01 1i18B1 HIS 58 HE1 -0.07 0.02 -0.09 -0.04 7.75 7.57 1i18B1 VAL 59 H 0.15 0.47 0.26 -0.55 8.24 8.58 1i18B1 VAL 59 HA 0.08 0.11 0.98 -0.75 4.13 4.53 1i18B1 VAL 59 HB 0.16 -0.06 -0.02 -0.04 2.12 2.17 1i18B1 VAL 59 HG13 0.17 0.01 -0.23 -0.04 0.97 0.87 1i18B1 VAL 59 HG23 0.06 0.11 -0.35 -0.04 0.95 0.73 1i18B1 SER 60 H 0.02 0.82 0.35 -0.55 8.46 9.09 1i18B1 SER 60 HA -0.30 0.29 0.91 -0.75 4.49 4.63 1i18B1 SER 60 HB2 -0.06 -0.06 0.17 -0.04 3.95 3.95 1i18B1 SER 60 HB3 -0.15 0.01 -0.10 -0.04 3.93 3.65 1i18B1 PHE 61 H -1.22 0.85 0.48 -0.55 8.34 7.90 1i18B1 PHE 61 HA -0.01 -0.06 1.20 -0.75 4.62 5.00 1i18B1 PHE 61 HB2 -0.06 0.07 0.05 -0.04 3.15 3.16 1i18B1 PHE 61 HB3 -0.01 -0.05 -0.20 -0.04 3.06 2.76 1i18B1 PHE 61 HD2 -0.00 0.05 -0.20 -0.04 7.28 7.09 1i18B1 PHE 61 HE2 0.09 -0.05 -0.13 -0.04 7.38 7.25 1i18B1 PHE 61 HZ 0.11 -0.04 -0.21 -0.04 7.32 7.14 1i18B1 ASP 62 H 0.13 0.35 0.31 -0.55 8.40 8.64 1i18B1 ASP 62 HA 0.03 0.20 0.83 -0.75 4.63 4.93 1i18B1 ASP 62 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.73 1i18B1 ASP 62 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 1i18B1 LEU 63 H 0.09 0.55 0.21 -0.55 8.37 8.67 1i18B1 LEU 63 HA 0.10 0.05 0.58 -0.75 4.35 4.32 1i18B1 LEU 63 HB2 0.16 0.01 -0.41 -0.04 1.64 1.35 1i18B1 LEU 63 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 1i18B1 LEU 63 HG 0.10 0.10 0.14 -0.04 1.64 1.95 1i18B1 LEU 63 HD13 0.32 -0.01 -0.20 -0.04 0.93 1.00 1i18B1 LEU 63 HD23 0.10 -0.01 -0.13 -0.04 0.89 0.81 1i18B1 MET 64 H 0.11 0.15 0.10 -0.55 8.47 8.28 1i18B1 MET 64 HA 0.14 0.05 0.54 -0.75 4.52 4.49 1i18B1 MET 64 HB2 0.17 0.10 0.20 -0.04 2.15 2.58 1i18B1 MET 64 HB3 0.08 -0.09 0.19 -0.04 2.03 2.16 1i18B1 MET 64 HG2 0.02 -0.23 0.09 -0.04 2.63 2.47 1i18B1 MET 64 HG3 0.05 0.16 0.19 -0.04 2.56 2.91 1i18B1 MET 64 HE3 0.20 0.03 0.07 -0.04 2.10 2.35 1i18B1 LYS 65 H 0.00 0.21 0.26 -0.55 8.42 8.34 1i18B1 LYS 65 HA 0.02 0.15 0.41 -0.75 4.32 4.15 1i18B1 LYS 65 HB2 -0.02 0.07 0.15 -0.04 1.87 2.03 1i18B1 LYS 65 HB3 -0.03 -0.04 0.18 -0.04 1.79 1.86 1i18B1 LYS 65 HG2 -0.00 -0.00 -0.20 -0.04 1.46 1.21 1i18B1 LYS 65 HG3 0.00 0.03 0.03 -0.04 1.46 1.49 1i18B1 LYS 65 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 1i18B1 LYS 65 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1i18B1 LYS 65 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1i18B1 LYS 65 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 1i18B1 GLU 66 H -0.00 0.11 -0.06 -0.55 8.60 8.10 1i18B1 GLU 66 HA 0.01 0.13 0.42 -0.75 4.29 4.10 1i18B1 GLU 66 HB2 -0.01 0.05 0.11 -0.04 2.09 2.21 1i18B1 GLU 66 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 1i18B1 GLU 66 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 1i18B1 GLU 66 HG3 0.01 0.01 -0.14 -0.04 2.34 2.18 1i18B1 THR 67 H 0.03 -0.03 -0.34 -0.55 8.28 7.39 1i18B1 THR 67 HA 0.03 0.06 0.37 -0.75 4.39 4.09 1i18B1 THR 67 HB 0.06 0.09 0.11 -0.04 4.32 4.53 1i18B1 THR 67 HG23 0.04 0.01 -0.03 -0.04 1.22 1.20 1i18B1 LEU 68 H 0.04 0.62 -0.35 -0.55 8.37 8.14 1i18B1 LEU 68 HA 0.05 -0.10 0.29 -0.75 4.35 3.84 1i18B1 LEU 68 HB2 0.07 0.05 -0.05 -0.04 1.64 1.66 1i18B1 LEU 68 HB3 0.04 0.24 0.21 -0.04 1.64 2.10 1i18B1 LEU 68 HG 0.07 -0.05 -0.19 -0.04 1.64 1.43 1i18B1 LEU 68 HD13 0.13 -0.00 -0.30 -0.04 0.93 0.71 1i18B1 LEU 68 HD23 0.08 0.00 -0.06 -0.04 0.89 0.88 1i18B1 ARG 69 H 0.03 0.45 -0.17 -0.55 8.46 8.21 1i18B1 ARG 69 HA 0.03 0.01 0.43 -0.75 4.34 4.05 1i18B1 ARG 69 HB2 0.02 -0.03 0.11 -0.04 1.90 1.95 1i18B1 ARG 69 HB3 0.02 0.05 0.15 -0.04 1.80 1.97 1i18B1 ARG 69 HG2 0.02 0.03 -0.16 -0.04 1.67 1.51 1i18B1 ARG 69 HG3 0.02 -0.00 0.04 -0.04 1.67 1.68 1i18B1 ARG 69 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1i18B1 ARG 69 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.14 1i18B1 ILE 70 H 0.02 0.50 -0.11 -0.55 8.25 8.12 1i18B1 ILE 70 HA 0.02 -0.02 0.43 -0.75 4.18 3.86 1i18B1 ILE 70 HB 0.02 0.17 0.17 -0.04 1.89 2.20 1i18B1 ILE 70 HG12 0.02 -0.00 0.04 -0.04 1.49 1.50 1i18B1 ILE 70 HG13 0.01 -0.01 0.04 -0.04 1.21 1.21 1i18B1 ILE 70 HG23 0.02 0.02 -0.02 -0.04 0.93 0.92 1i18B1 ILE 70 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.79 1i18B1 THR 71 H 0.03 0.53 -0.13 -0.55 8.28 8.15 1i18B1 THR 71 HA 0.02 0.09 0.55 -0.75 4.39 4.29 1i18B1 THR 71 HB 0.02 -0.10 0.14 -0.04 4.32 4.34 1i18B1 THR 71 HG23 0.02 0.09 0.03 -0.04 1.22 1.31 1i18B1 ASN 72 H 0.02 0.11 0.12 -0.55 8.53 8.24 1i18B1 ASN 72 HA 0.03 0.26 0.69 -0.75 4.76 4.98 1i18B1 ASN 72 HB2 0.02 0.07 0.05 -0.04 2.88 2.97 1i18B1 ASN 72 HB3 0.02 -0.02 0.12 -0.04 2.79 2.87 1i18B1 ASN 72 HD21 0.02 0.01 0.01 -0.04 7.03 7.03 1i18B1 ASN 72 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1i18B1 LEU 73 H 0.03 0.15 -0.44 -0.55 8.37 7.56 1i18B1 LEU 73 HA 0.03 0.07 0.43 -0.75 4.35 4.13 1i18B1 LEU 73 HB2 0.04 0.07 0.08 -0.04 1.64 1.79 1i18B1 LEU 73 HB3 0.05 0.00 -0.04 -0.04 1.64 1.62 1i18B1 LEU 73 HG 0.01 -0.09 0.02 -0.04 1.64 1.53 1i18B1 LEU 73 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.84 1i18B1 LEU 73 HD23 -0.03 0.02 0.00 -0.04 0.89 0.84 1i18B1 GLY 74 H 0.05 0.52 -0.12 -0.55 8.43 8.34 1i18B1 GLY 74 HA2 0.09 -0.02 0.24 -0.51 4.01 3.81 1i18B1 GLY 74 HA3 0.05 0.08 0.11 -0.51 4.01 3.75 1i18B1 ASP 75 H 0.04 0.15 -1.02 -0.55 8.40 7.01 1i18B1 ASP 75 HA 0.03 0.01 0.31 -0.75 4.63 4.23 1i18B1 ASP 75 HB2 0.03 -0.07 0.05 -0.04 2.71 2.67 1i18B1 ASP 75 HB3 0.03 -0.02 0.03 -0.04 2.70 2.70 1i18B1 LEU 76 H 0.03 0.55 -0.39 -0.55 8.37 8.02 1i18B1 LEU 76 HA 0.01 -0.05 0.34 -0.75 4.35 3.89 1i18B1 LEU 76 HB2 -0.13 0.02 -0.03 -0.04 1.64 1.46 1i18B1 LEU 76 HB3 -0.18 -0.11 -0.15 -0.04 1.64 1.16 1i18B1 LEU 76 HG 0.03 0.24 0.13 -0.04 1.64 2.00 1i18B1 LEU 76 HD13 0.09 -0.04 -0.06 -0.04 0.93 0.87 1i18B1 LEU 76 HD23 0.07 -0.03 -0.08 -0.04 0.89 0.81 1i18B1 LYS 77 H 0.00 0.14 0.13 -0.55 8.42 8.15 1i18B1 LYS 77 HA 0.04 0.11 0.74 -0.75 4.32 4.45 1i18B1 LYS 77 HB2 0.04 -0.04 0.05 -0.04 1.87 1.88 1i18B1 LYS 77 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1i18B1 LYS 77 HG2 0.04 0.03 -0.12 -0.04 1.46 1.37 1i18B1 LYS 77 HG3 0.03 0.20 -0.73 -0.04 1.46 0.92 1i18B1 LYS 77 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 1i18B1 LYS 77 HD3 0.03 -0.06 -0.04 -0.04 1.68 1.58 1i18B1 LYS 77 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1i18B1 LYS 77 HE3 0.03 0.06 -0.04 -0.04 2.99 3.00 1i18B1 VAL 78 H 0.05 0.12 0.05 -0.55 8.24 7.92 1i18B1 VAL 78 HA 0.01 -0.04 0.24 -0.75 4.13 3.58 1i18B1 VAL 78 HB 0.03 0.03 -0.00 -0.04 2.12 2.14 1i18B1 VAL 78 HG13 0.01 -0.00 -0.33 -0.04 0.97 0.60 1i18B1 VAL 78 HG23 0.07 -0.01 -0.10 -0.04 0.95 0.86 1i18B1 GLY 79 H 0.02 0.60 0.19 -0.55 8.43 8.69 1i18B1 GLY 79 HA2 0.12 -0.00 0.39 -0.51 4.01 4.01 1i18B1 GLY 79 HA3 0.09 0.10 0.63 -0.51 4.01 4.32 1i18B1 ASP 80 H 0.08 0.24 -0.41 -0.55 8.40 7.77 1i18B1 ASP 80 HA 0.27 0.11 0.75 -0.75 4.63 5.00 1i18B1 ASP 80 HB2 0.09 0.05 0.04 -0.04 2.71 2.84 1i18B1 ASP 80 HB3 0.07 -0.02 0.10 -0.04 2.70 2.81 1i18B1 TRP 81 H 0.38 0.17 0.24 -0.55 7.97 8.20 1i18B1 TRP 81 HA 0.00 0.20 1.26 -0.75 4.62 5.33 1i18B1 TRP 81 HB2 -0.01 -0.03 0.12 -0.04 3.23 3.27 1i18B1 TRP 81 HB3 -0.01 -0.03 0.05 -0.04 3.23 3.19 1i18B1 TRP 81 HD1 0.01 -0.10 -0.45 -0.04 7.22 6.64 1i18B1 TRP 81 HE1 0.02 0.07 -0.09 -0.04 10.20 10.15 1i18B1 TRP 81 HE3 0.00 -0.04 -0.20 -0.04 7.59 7.31 1i18B1 TRP 81 HZ2 0.01 0.02 -0.05 -0.04 7.44 7.38 1i18B1 TRP 81 HZ3 0.00 -0.03 -0.09 -0.04 7.13 6.97 1i18B1 TRP 81 HH2 -0.00 -0.02 -0.05 -0.04 7.19 7.08 1i18B1 VAL 82 H 0.01 0.67 0.43 -0.55 8.24 8.81 1i18B1 VAL 82 HA 0.01 0.21 0.91 -0.75 4.13 4.51 1i18B1 VAL 82 HB -0.06 0.07 -0.12 -0.04 2.12 1.96 1i18B1 VAL 82 HG13 -0.32 -0.03 -0.04 -0.04 0.97 0.54 1i18B1 VAL 82 HG23 -0.42 -0.02 -0.30 -0.04 0.95 0.17 1i18B1 ASN 83 H -0.03 0.19 0.14 -0.55 8.53 8.28 1i18B1 ASN 83 HA -0.02 0.12 0.55 -0.75 4.76 4.65 1i18B1 ASN 83 HB2 -0.03 -0.00 0.28 -0.04 2.88 3.09 1i18B1 ASN 83 HB3 -0.05 -0.03 0.18 -0.04 2.79 2.85 1i18B1 ASN 83 HD21 -0.01 0.03 0.03 -0.04 7.03 7.03 1i18B1 ASN 83 HD22 -0.01 0.02 0.08 -0.04 7.74 7.79 1i18B1 VAL 84 H -0.08 0.37 0.54 -0.55 8.24 8.53 1i18B1 VAL 84 HA -0.18 0.27 0.89 -0.75 4.13 4.36 1i18B1 VAL 84 HB -0.11 -0.01 -0.21 -0.04 2.12 1.75 1i18B1 VAL 84 HG13 -0.47 -0.01 -0.26 -0.04 0.97 0.18 1i18B1 VAL 84 HG23 -0.08 0.04 -0.41 -0.04 0.95 0.46 1i18B1 GLU 85 H -0.06 0.39 0.19 -0.55 8.60 8.58 1i18B1 GLU 85 HA -0.09 0.04 0.92 -0.75 4.29 4.41 1i18B1 GLU 85 HB2 -0.10 -0.02 -0.18 -0.04 2.09 1.75 1i18B1 GLU 85 HB3 -0.06 0.00 0.02 -0.04 1.99 1.90 1i18B1 GLU 85 HG2 -0.13 0.20 -0.10 -0.04 2.34 2.27 1i18B1 GLU 85 HG3 -0.15 -0.22 0.20 -0.04 2.34 2.12 1i18B1 ARG 86 H -0.05 0.10 0.14 -0.55 8.46 8.09 1i18B1 ARG 86 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1i18B1 ARG 86 HB2 -0.02 0.06 0.12 -0.04 1.90 2.01 1i18B1 ARG 86 HB3 0.01 -0.11 0.17 -0.04 1.80 1.83 1i18B1 ARG 86 HG2 0.00 0.02 -0.27 -0.04 1.67 1.39 1i18B1 ARG 86 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 1i18B1 ARG 86 HD2 -0.02 0.05 -0.03 -0.04 3.22 3.18 1i18B1 ARG 86 HD3 -0.01 -0.09 -0.02 -0.04 3.22 3.07 1i18B1 ALA 87 H 0.02 0.37 0.42 -0.55 8.40 8.66 1i18B1 ALA 87 HA 0.07 0.11 0.86 -0.75 4.34 4.63 1i18B1 ALA 87 HB3 0.04 -0.07 -0.05 -0.04 1.41 1.29 1i18B1 ALA 88 H -0.07 0.23 0.12 -0.55 8.40 8.14 1i18B1 ALA 88 HA -0.06 0.11 0.84 -0.75 4.34 4.47 1i18B1 ALA 88 HB3 -0.17 0.02 -0.14 -0.04 1.41 1.08 1i18B1 LYS 89 H -0.05 0.15 0.16 -0.55 8.42 8.13 1i18B1 LYS 89 HA 0.06 0.07 0.41 -0.75 4.32 4.10 1i18B1 LYS 89 HB2 0.29 -0.03 0.14 -0.04 1.87 2.24 1i18B1 LYS 89 HB3 0.22 0.02 0.04 -0.04 1.79 2.03 1i18B1 LYS 89 HG2 0.07 0.02 0.03 -0.04 1.46 1.54 1i18B1 LYS 89 HG3 0.04 -0.07 0.05 -0.04 1.46 1.44 1i18B1 LYS 89 HD2 0.07 -0.00 0.08 -0.04 1.69 1.80 1i18B1 LYS 89 HD3 0.16 -0.00 0.04 -0.04 1.68 1.83 1i18B1 LYS 89 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1i18B1 LYS 89 HE3 0.03 0.08 0.03 -0.04 2.99 3.10 1i18B1 PHE 90 H -0.28 0.11 -0.06 -0.55 8.34 7.56 1i18B1 PHE 90 HA -0.04 0.16 0.53 -0.75 4.62 4.52 1i18B1 PHE 90 HB2 -0.02 0.02 0.00 -0.04 3.15 3.11 1i18B1 PHE 90 HB3 -0.02 0.10 -0.38 -0.04 3.06 2.72 1i18B1 PHE 90 HD2 -0.01 -0.03 -0.29 -0.04 7.28 6.91 1i18B1 PHE 90 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1i18B1 PHE 90 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1i18B1 SER 91 H 0.10 0.25 0.08 -0.55 8.46 8.35 1i18B1 SER 91 HA -0.21 0.21 0.88 -0.75 4.49 4.61 1i18B1 SER 91 HB2 -0.03 0.03 -0.01 -0.04 3.95 3.90 1i18B1 SER 91 HB3 -0.05 -0.31 -0.14 -0.04 3.93 3.38 1i18B1 ASP 92 H -0.00 0.20 0.10 -0.55 8.40 8.15 1i18B1 ASP 92 HA 0.12 0.10 0.40 -0.75 4.63 4.49 1i18B1 ASP 92 HB2 0.03 -0.06 0.14 -0.04 2.71 2.78 1i18B1 ASP 92 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 1i18B1 GLU 93 H 0.01 -0.01 -0.22 -0.55 8.60 7.83 1i18B1 GLU 93 HA 0.02 0.25 0.73 -0.75 4.29 4.54 1i18B1 GLU 93 HB2 0.01 0.10 -0.08 -0.04 2.09 2.09 1i18B1 GLU 93 HB3 0.01 -0.07 -0.01 -0.04 1.99 1.87 1i18B1 GLU 93 HG2 0.00 -0.02 0.09 -0.04 2.34 2.38 1i18B1 GLU 93 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 1i18B1 ILE 94 H 0.01 0.28 -0.18 -0.55 8.25 7.80 1i18B1 ILE 94 HA -0.02 0.04 0.23 -0.75 4.18 3.68 1i18B1 ILE 94 HB 0.01 0.11 -0.48 -0.04 1.89 1.49 1i18B1 ILE 94 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 1i18B1 ILE 94 HG13 0.01 0.03 -0.05 -0.04 1.21 1.17 1i18B1 ILE 94 HG23 0.02 0.02 0.14 -0.04 0.93 1.06 1i18B1 ILE 94 HD13 0.00 0.02 0.02 -0.04 0.88 0.88 1i18B1 GLY 95 H -0.02 -0.27 -0.88 -0.55 8.43 6.71 1i18B1 GLY 95 HA2 -0.01 0.14 0.39 -0.51 4.01 4.01 1i18B1 GLY 95 HA3 -0.03 -0.12 0.29 -0.51 4.01 3.63 1i18B1 GLY 96 H 0.00 0.57 0.42 -0.55 8.43 8.87 1i18B1 GLY 96 HA2 0.01 -0.03 0.26 -0.51 4.01 3.74 1i18B1 GLY 96 HA3 0.00 0.12 0.59 -0.51 4.01 4.21 1i18B1 HIS 97 H 0.13 0.13 0.03 -0.55 8.41 8.15 1i18B1 HIS 97 HA -0.03 0.04 0.20 -0.75 4.63 4.09 1i18B1 HIS 97 HB2 -0.02 0.07 -0.83 -0.04 3.26 2.45 1i18B1 HIS 97 HB3 -0.02 0.00 0.10 -0.04 3.20 3.25 1i18B1 HIS 97 HD2 -0.03 0.17 0.05 -0.04 6.97 7.11 1i18B1 HIS 97 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67