============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 5 0.900 12.805 -11.724 -2.523 -99.200 -91.000 PHE 12 1.000 11.801 -12.051 13.493 -99.200 -91.000 PHE 25 1.000 11.626 -8.034 9.478 -99.200 -91.000 TRP 42 1.040 5.989 -15.385 21.431 -99.200 -91.000 TRP6 42 1.020 7.575 -16.969 20.705 -99.200 -91.000 TYR 74 0.840 23.348 -6.035 13.381 -99.200 -91.000 HIS 89 0.900 21.411 -17.775 15.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1se9A4 GLU 1 H -0.01 0.00 -0.01 -0.55 8.60 8.03 1se9A4 GLU 1 HA -0.01 -0.12 0.23 -0.75 4.29 3.64 1se9A4 GLU 1 HB2 -0.01 0.03 0.10 -0.04 2.09 2.17 1se9A4 GLU 1 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 1se9A4 GLU 1 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.30 1se9A4 GLU 1 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 1se9A4 ALA 2 H -0.01 0.11 0.08 -0.55 8.40 8.03 1se9A4 ALA 2 HA -0.02 -0.02 0.27 -0.75 4.34 3.82 1se9A4 ALA 2 HB3 -0.03 0.06 0.05 -0.04 1.41 1.45 1se9A4 GLU 3 H -0.02 0.02 -0.24 -0.55 8.60 7.83 1se9A4 GLU 3 HA -0.05 0.23 0.96 -0.75 4.29 4.68 1se9A4 GLU 3 HB2 -0.04 0.22 -0.23 -0.04 2.09 2.00 1se9A4 GLU 3 HB3 -0.01 -0.12 0.00 -0.04 1.99 1.82 1se9A4 GLU 3 HG2 0.01 -0.07 -0.30 -0.04 2.34 1.94 1se9A4 GLU 3 HG3 -0.03 -0.00 -0.12 -0.04 2.34 2.15 1se9A4 VAL 4 H -0.02 0.28 0.08 -0.55 8.24 8.04 1se9A4 VAL 4 HA 0.03 0.25 0.94 -0.75 4.13 4.60 1se9A4 VAL 4 HB 0.00 -0.02 0.03 -0.04 2.12 2.09 1se9A4 VAL 4 HG13 0.02 -0.04 0.00 -0.04 0.97 0.91 1se9A4 VAL 4 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 1se9A4 HIS 5 H 0.11 0.21 0.09 -0.55 8.41 8.28 1se9A4 HIS 5 HA -0.00 0.23 0.36 -0.75 4.63 4.46 1se9A4 HIS 5 HB2 -0.01 0.00 0.03 -0.04 3.26 3.25 1se9A4 HIS 5 HB3 -0.00 -0.02 0.06 -0.04 3.20 3.19 1se9A4 HIS 5 HD2 0.00 -0.05 0.02 -0.04 6.97 6.90 1se9A4 HIS 5 HE1 -0.00 -0.05 0.01 -0.04 7.75 7.66 1se9A4 ASN 6 H 0.03 -0.09 -0.70 -0.55 8.53 7.23 1se9A4 ASN 6 HA -0.01 0.15 0.66 -0.75 4.76 4.81 1se9A4 ASN 6 HB2 0.02 -0.04 0.02 -0.04 2.88 2.84 1se9A4 ASN 6 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.68 1se9A4 ASN 6 HD21 -0.01 0.05 0.11 -0.04 7.03 7.15 1se9A4 ASN 6 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1se9A4 GLN 7 H -0.02 0.14 -0.21 -0.55 8.47 7.83 1se9A4 GLN 7 HA -0.01 0.07 0.63 -0.75 4.36 4.30 1se9A4 GLN 7 HB2 -0.02 0.13 -0.09 -0.04 2.15 2.13 1se9A4 GLN 7 HB3 0.02 0.05 -0.41 -0.04 2.02 1.64 1se9A4 GLN 7 HG2 -0.00 0.06 -0.13 -0.04 2.40 2.28 1se9A4 GLN 7 HG3 0.01 -0.10 -0.02 -0.04 2.39 2.24 1se9A4 GLN 7 HE21 0.00 -0.01 -0.16 -0.04 6.97 6.77 1se9A4 GLN 7 HE22 -0.00 0.10 -0.34 -0.04 7.69 7.41 1se9A4 LEU 8 H 0.03 0.38 0.15 -0.55 8.37 8.39 1se9A4 LEU 8 HA -0.05 0.34 0.88 -0.75 4.35 4.77 1se9A4 LEU 8 HB2 0.06 0.03 0.18 -0.04 1.64 1.86 1se9A4 LEU 8 HB3 0.01 0.09 0.03 -0.04 1.64 1.72 1se9A4 LEU 8 HG -0.02 0.10 0.08 -0.04 1.64 1.76 1se9A4 LEU 8 HD13 0.01 -0.06 0.03 -0.04 0.93 0.87 1se9A4 LEU 8 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1se9A4 GLU 9 H -0.04 0.35 0.07 -0.55 8.60 8.43 1se9A4 GLU 9 HA 0.11 0.27 1.07 -0.75 4.29 4.99 1se9A4 GLU 9 HB2 0.03 -0.04 -0.04 -0.04 2.09 1.99 1se9A4 GLU 9 HB3 0.03 0.02 -0.15 -0.04 1.99 1.85 1se9A4 GLU 9 HG2 0.00 -0.07 -0.37 -0.04 2.34 1.86 1se9A4 GLU 9 HG3 -0.04 0.11 -0.16 -0.04 2.34 2.21 1se9A4 ILE 10 H 0.28 0.64 0.41 -0.55 8.25 9.04 1se9A4 ILE 10 HA -0.09 0.28 1.12 -0.75 4.18 4.75 1se9A4 ILE 10 HB -0.50 -0.04 0.03 -0.04 1.89 1.34 1se9A4 ILE 10 HG12 -0.13 0.02 -0.18 -0.04 1.49 1.17 1se9A4 ILE 10 HG13 0.03 0.05 -0.43 -0.04 1.21 0.81 1se9A4 ILE 10 HG23 -0.44 0.00 -0.15 -0.04 0.93 0.30 1se9A4 ILE 10 HD13 -0.47 -0.02 -0.11 -0.04 0.88 0.23 1se9A4 LYS 11 H -0.17 0.71 0.41 -0.55 8.42 8.81 1se9A4 LYS 11 HA -0.27 0.25 0.93 -0.75 4.32 4.48 1se9A4 LYS 11 HB2 -0.02 0.38 0.06 -0.04 1.87 2.24 1se9A4 LYS 11 HB3 -0.04 -0.07 -0.03 -0.04 1.79 1.60 1se9A4 LYS 11 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1se9A4 LYS 11 HG3 -0.07 -0.10 -0.12 -0.04 1.46 1.13 1se9A4 LYS 11 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.46 1se9A4 LYS 11 HD3 0.01 0.01 -0.19 -0.04 1.68 1.47 1se9A4 LYS 11 HE2 0.01 0.09 -0.06 -0.04 2.99 2.99 1se9A4 LYS 11 HE3 -0.00 -0.04 -0.08 -0.04 2.99 2.83 1se9A4 PHE 12 H -0.01 0.33 0.12 -0.55 8.34 8.23 1se9A4 PHE 12 HA -0.01 0.24 0.86 -0.75 4.62 4.97 1se9A4 PHE 12 HB2 0.09 -0.04 0.15 -0.04 3.15 3.32 1se9A4 PHE 12 HB3 0.03 0.01 -0.05 -0.04 3.06 3.02 1se9A4 PHE 12 HD2 0.04 0.02 -0.10 -0.04 7.28 7.20 1se9A4 PHE 12 HE2 0.05 -0.01 -0.17 -0.04 7.38 7.22 1se9A4 PHE 12 HZ 0.20 0.02 -0.07 -0.04 7.32 7.43 1se9A4 ARG 13 H 0.09 0.83 0.34 -0.55 8.46 9.17 1se9A4 ARG 13 HA 0.12 0.17 1.21 -0.75 4.34 5.08 1se9A4 ARG 13 HB2 0.02 -0.03 -0.14 -0.04 1.90 1.71 1se9A4 ARG 13 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.76 1se9A4 ARG 13 HG2 0.11 0.08 -0.28 -0.04 1.67 1.54 1se9A4 ARG 13 HG3 0.07 -0.00 -0.20 -0.04 1.67 1.50 1se9A4 ARG 13 HD2 0.02 -0.02 -0.12 -0.04 3.22 3.07 1se9A4 ARG 13 HD3 0.05 -0.03 -0.12 -0.04 3.22 3.07 1se9A4 LEU 14 H 0.13 0.82 0.39 -0.55 8.37 9.17 1se9A4 LEU 14 HA 0.10 0.37 0.83 -0.75 4.35 4.89 1se9A4 LEU 14 HB2 0.14 0.01 0.23 -0.04 1.64 1.97 1se9A4 LEU 14 HB3 0.11 -0.16 0.16 -0.04 1.64 1.70 1se9A4 LEU 14 HG 0.09 0.02 -0.03 -0.04 1.64 1.67 1se9A4 LEU 14 HD13 0.24 0.00 -0.12 -0.04 0.93 1.01 1se9A4 LEU 14 HD23 0.39 -0.01 -0.02 -0.04 0.89 1.22 1se9A4 THR 15 H 0.06 0.36 0.31 -0.55 8.28 8.47 1se9A4 THR 15 HA 0.06 0.12 0.37 -0.75 4.39 4.18 1se9A4 THR 15 HB 0.01 0.04 0.09 -0.04 4.32 4.42 1se9A4 THR 15 HG23 -0.02 0.02 0.02 -0.04 1.22 1.19 1se9A4 ASP 16 H 0.07 0.03 -0.35 -0.55 8.40 7.60 1se9A4 ASP 16 HA 0.04 0.17 0.57 -0.75 4.63 4.65 1se9A4 ASP 16 HB2 0.08 -0.04 0.02 -0.04 2.71 2.73 1se9A4 ASP 16 HB3 0.05 0.05 0.12 -0.04 2.70 2.88 1se9A4 GLY 17 H 0.07 0.39 -0.47 -0.55 8.43 7.88 1se9A4 GLY 17 HA2 0.06 0.04 0.21 -0.51 4.01 3.80 1se9A4 GLY 17 HA3 0.04 0.14 0.61 -0.51 4.01 4.30 1se9A4 SER 18 H 0.08 -0.02 -0.16 -0.55 8.46 7.82 1se9A4 SER 18 HA 0.06 0.20 0.85 -0.75 4.49 4.85 1se9A4 SER 18 HB2 0.13 -0.12 0.09 -0.04 3.95 4.01 1se9A4 SER 18 HB3 0.08 0.08 -0.00 -0.04 3.93 4.05 1se9A4 ASP 19 H 0.07 0.24 0.19 -0.55 8.40 8.35 1se9A4 ASP 19 HA 0.13 0.25 1.24 -0.75 4.63 5.50 1se9A4 ASP 19 HB2 0.07 0.08 -0.02 -0.04 2.71 2.80 1se9A4 ASP 19 HB3 0.06 -0.05 -0.12 -0.04 2.70 2.56 1se9A4 ILE 20 H 0.17 0.76 0.35 -0.55 8.25 8.98 1se9A4 ILE 20 HA 0.12 0.13 0.91 -0.75 4.18 4.58 1se9A4 ILE 20 HB 0.40 -0.13 0.17 -0.04 1.89 2.29 1se9A4 ILE 20 HG12 0.22 0.04 -0.10 -0.04 1.49 1.60 1se9A4 ILE 20 HG13 0.28 -0.01 -0.11 -0.04 1.21 1.33 1se9A4 ILE 20 HG23 0.23 0.07 -0.00 -0.04 0.93 1.18 1se9A4 ILE 20 HD13 0.36 -0.00 -0.06 -0.04 0.88 1.13 1se9A4 GLY 21 H 0.08 0.10 0.13 -0.55 8.43 8.20 1se9A4 GLY 21 HA2 0.04 0.04 0.38 -0.51 4.01 3.96 1se9A4 GLY 21 HA3 0.04 0.03 0.30 -0.51 4.01 3.88 1se9A4 PRO 22 HA -0.02 0.23 0.36 -0.51 4.44 4.49 1se9A4 PRO 22 HB2 0.02 0.00 -0.19 -0.04 2.28 2.07 1se9A4 PRO 22 HB3 -0.01 -0.02 -0.29 -0.04 2.02 1.66 1se9A4 PRO 22 HG2 0.02 0.01 -0.01 -0.04 2.03 2.00 1se9A4 PRO 22 HG3 0.00 0.02 -0.02 -0.04 2.03 2.00 1se9A4 PRO 22 HD2 0.02 0.08 0.14 -0.04 3.68 3.87 1se9A4 PRO 22 HD3 0.02 0.09 0.19 -0.04 3.65 3.91 1se9A4 LYS 23 H 0.05 0.66 0.40 -0.55 8.42 8.97 1se9A4 LYS 23 HA -0.10 0.18 0.85 -0.75 4.32 4.49 1se9A4 LYS 23 HB2 -0.72 -0.02 -0.08 -0.04 1.87 1.01 1se9A4 LYS 23 HB3 -0.36 -0.01 0.09 -0.04 1.79 1.48 1se9A4 LYS 23 HG2 0.10 0.06 -0.01 -0.04 1.46 1.57 1se9A4 LYS 23 HG3 0.15 -0.04 -0.04 -0.04 1.46 1.49 1se9A4 LYS 23 HD2 0.01 0.11 -0.30 -0.04 1.69 1.47 1se9A4 LYS 23 HD3 0.11 0.02 -0.11 -0.04 1.68 1.66 1se9A4 LYS 23 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 1se9A4 LYS 23 HE3 -0.07 -0.02 0.02 -0.04 2.99 2.89 1se9A4 ALA 24 H -0.29 0.22 0.15 -0.55 8.40 7.94 1se9A4 ALA 24 HA -0.06 0.19 0.70 -0.75 4.34 4.41 1se9A4 ALA 24 HB3 -0.07 0.04 0.06 -0.04 1.41 1.39 1se9A4 PHE 25 H 0.15 0.90 0.24 -0.55 8.34 9.08 1se9A4 PHE 25 HA 0.00 0.19 1.01 -0.75 4.62 5.07 1se9A4 PHE 25 HB2 -0.02 0.07 0.15 -0.04 3.15 3.30 1se9A4 PHE 25 HB3 0.00 -0.01 0.01 -0.04 3.06 3.03 1se9A4 PHE 25 HD2 -0.01 0.05 -0.00 -0.04 7.28 7.27 1se9A4 PHE 25 HE2 -0.02 0.11 0.04 -0.04 7.38 7.47 1se9A4 PHE 25 HZ 0.14 0.03 -0.09 -0.04 7.32 7.36 1se9A4 PRO 26 HA 0.04 0.04 0.63 -0.51 4.44 4.64 1se9A4 PRO 26 HB2 0.05 -0.09 -0.01 -0.04 2.28 2.18 1se9A4 PRO 26 HB3 0.03 0.04 0.11 -0.04 2.02 2.15 1se9A4 PRO 26 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1se9A4 PRO 26 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1se9A4 PRO 26 HD2 0.07 0.09 0.24 -0.04 3.68 4.05 1se9A4 PRO 26 HD3 -0.01 0.32 0.04 -0.04 3.65 3.96 1se9A4 ASP 27 H 0.03 0.19 0.20 -0.55 8.40 8.27 1se9A4 ASP 27 HA 0.04 0.15 0.37 -0.75 4.63 4.43 1se9A4 ASP 27 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1se9A4 ASP 27 HB3 0.02 0.09 0.12 -0.04 2.70 2.89 1se9A4 ALA 28 H 0.03 0.05 -0.31 -0.55 8.40 7.63 1se9A4 ALA 28 HA 0.03 0.08 0.40 -0.75 4.34 4.10 1se9A4 ALA 28 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1se9A4 THR 29 H 0.06 0.44 -0.64 -0.55 8.28 7.60 1se9A4 THR 29 HA 0.06 0.06 0.69 -0.75 4.39 4.44 1se9A4 THR 29 HB 0.15 0.18 0.08 -0.04 4.32 4.69 1se9A4 THR 29 HG23 0.18 0.04 -0.06 -0.04 1.22 1.34 1se9A4 THR 30 H 0.04 0.09 0.21 -0.55 8.28 8.08 1se9A4 THR 30 HA 0.01 0.14 0.73 -0.75 4.39 4.52 1se9A4 THR 30 HB 0.00 0.21 0.22 -0.04 4.32 4.71 1se9A4 THR 30 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 1se9A4 VAL 31 H -0.02 0.97 0.31 -0.55 8.24 8.94 1se9A4 VAL 31 HA -0.08 0.07 0.47 -0.75 4.13 3.84 1se9A4 VAL 31 HB -0.06 0.05 0.07 -0.04 2.12 2.14 1se9A4 VAL 31 HG13 -0.12 -0.01 -0.24 -0.04 0.97 0.56 1se9A4 VAL 31 HG23 -0.13 0.02 -0.26 -0.04 0.95 0.54 1se9A4 SER 32 H -0.01 0.44 0.04 -0.55 8.46 8.38 1se9A4 SER 32 HA -0.03 0.09 0.59 -0.75 4.49 4.39 1se9A4 SER 32 HB2 -0.01 0.14 0.07 -0.04 3.95 4.10 1se9A4 SER 32 HB3 0.00 -0.05 0.11 -0.04 3.93 3.94 1se9A4 ALA 33 H 0.02 0.08 -0.21 -0.55 8.40 7.74 1se9A4 ALA 33 HA 0.04 0.07 0.41 -0.75 4.34 4.10 1se9A4 ALA 33 HB3 0.07 0.04 0.10 -0.04 1.41 1.57 1se9A4 LEU 34 H 0.03 0.31 -0.44 -0.55 8.37 7.73 1se9A4 LEU 34 HA 0.22 0.07 0.42 -0.75 4.35 4.31 1se9A4 LEU 34 HB2 -0.09 0.08 0.02 -0.04 1.64 1.61 1se9A4 LEU 34 HB3 -0.05 0.18 0.19 -0.04 1.64 1.92 1se9A4 LEU 34 HG 0.03 0.02 -0.24 -0.04 1.64 1.40 1se9A4 LEU 34 HD13 -0.51 -0.00 -0.08 -0.04 0.93 0.29 1se9A4 LEU 34 HD23 -0.17 -0.00 -0.10 -0.04 0.89 0.58 1se9A4 LYS 35 H -0.03 0.60 -0.14 -0.55 8.42 8.29 1se9A4 LYS 35 HA -0.16 0.04 0.43 -0.75 4.32 3.87 1se9A4 LYS 35 HB2 -0.05 0.13 0.29 -0.04 1.87 2.20 1se9A4 LYS 35 HB3 -0.09 -0.07 0.02 -0.04 1.79 1.61 1se9A4 LYS 35 HG2 -0.12 0.10 0.08 -0.04 1.46 1.48 1se9A4 LYS 35 HG3 -0.09 -0.00 0.09 -0.04 1.46 1.42 1se9A4 LYS 35 HD2 -0.06 -0.09 0.04 -0.04 1.69 1.54 1se9A4 LYS 35 HD3 -0.06 -0.05 0.10 -0.04 1.68 1.62 1se9A4 LYS 35 HE2 -0.07 -0.02 0.09 -0.04 2.99 2.94 1se9A4 LYS 35 HE3 -0.05 -0.17 0.08 -0.04 2.99 2.81 1se9A4 GLU 36 H -0.01 0.63 -0.09 -0.55 8.60 8.59 1se9A4 GLU 36 HA -0.02 -0.00 0.34 -0.75 4.29 3.86 1se9A4 GLU 36 HB2 0.04 0.07 0.15 -0.04 2.09 2.30 1se9A4 GLU 36 HB3 0.02 -0.00 0.00 -0.04 1.99 1.97 1se9A4 GLU 36 HG2 -0.00 0.27 0.01 -0.04 2.34 2.57 1se9A4 GLU 36 HG3 0.01 -0.07 -0.05 -0.04 2.34 2.19 1se9A4 THR 37 H 0.09 0.48 -0.46 -0.55 8.28 7.85 1se9A4 THR 37 HA 0.10 0.02 0.44 -0.75 4.39 4.20 1se9A4 THR 37 HB 0.50 0.19 0.13 -0.04 4.32 5.10 1se9A4 THR 37 HG23 0.28 -0.02 -0.07 -0.04 1.22 1.37 1se9A4 VAL 38 H -0.17 0.41 -0.26 -0.55 8.24 7.68 1se9A4 VAL 38 HA -0.28 0.01 0.38 -0.75 4.13 3.48 1se9A4 VAL 38 HB -0.32 0.17 0.12 -0.04 2.12 2.04 1se9A4 VAL 38 HG13 -0.39 -0.02 -0.15 -0.04 0.97 0.37 1se9A4 VAL 38 HG23 -1.16 0.06 0.00 -0.04 0.95 -0.19 1se9A4 ILE 39 H -0.09 0.57 -0.15 -0.55 8.25 8.03 1se9A4 ILE 39 HA 0.01 0.01 0.19 -0.75 4.18 3.64 1se9A4 ILE 39 HB -0.01 0.10 0.08 -0.04 1.89 2.02 1se9A4 ILE 39 HG12 -0.09 0.41 -0.15 -0.04 1.49 1.61 1se9A4 ILE 39 HG13 -0.06 -0.18 -0.17 -0.04 1.21 0.77 1se9A4 ILE 39 HG23 0.01 0.05 0.01 -0.04 0.93 0.96 1se9A4 ILE 39 HD13 -0.15 -0.00 -0.46 -0.04 0.88 0.23 1se9A4 SER 40 H 0.03 0.35 -0.50 -0.55 8.46 7.79 1se9A4 SER 40 HA 0.05 0.01 0.50 -0.75 4.49 4.29 1se9A4 SER 40 HB2 0.06 0.13 0.17 -0.04 3.95 4.26 1se9A4 SER 40 HB3 0.04 -0.10 0.05 -0.04 3.93 3.88 1se9A4 GLU 41 H 0.10 0.42 -0.10 -0.55 8.60 8.47 1se9A4 GLU 41 HA 0.07 0.03 0.55 -0.75 4.29 4.19 1se9A4 GLU 41 HB2 0.16 0.05 0.12 -0.04 2.09 2.38 1se9A4 GLU 41 HB3 0.13 -0.10 0.06 -0.04 1.99 2.03 1se9A4 GLU 41 HG2 0.13 0.28 0.07 -0.04 2.34 2.77 1se9A4 GLU 41 HG3 0.20 -0.06 -0.02 -0.04 2.34 2.42 1se9A4 TRP 42 H 0.25 0.47 -0.13 -0.55 7.97 8.02 1se9A4 TRP 42 HA -0.01 0.00 0.39 -0.75 4.62 4.25 1se9A4 TRP 42 HB2 -0.05 0.03 -0.04 -0.04 3.23 3.12 1se9A4 TRP 42 HB3 -0.04 0.02 -0.09 -0.04 3.23 3.08 1se9A4 TRP 42 HD1 -0.02 0.10 -0.32 -0.04 7.22 6.94 1se9A4 TRP 42 HE1 -0.01 0.17 0.01 -0.04 10.20 10.33 1se9A4 TRP 42 HE3 -0.03 0.01 -0.09 -0.04 7.59 7.45 1se9A4 TRP 42 HZ2 -0.01 -0.03 -0.00 -0.04 7.44 7.36 1se9A4 TRP 42 HZ3 0.01 -0.04 -0.09 -0.04 7.13 6.97 1se9A4 TRP 42 HH2 0.00 -0.07 -0.04 -0.04 7.19 7.04 1se9A4 PRO 43 HA -0.05 0.04 0.49 -0.51 4.44 4.41 1se9A4 PRO 43 HB2 -0.21 -0.05 0.11 -0.04 2.28 2.09 1se9A4 PRO 43 HB3 -0.13 -0.01 0.08 -0.04 2.02 1.92 1se9A4 PRO 43 HG2 -0.43 -0.01 0.09 -0.04 2.03 1.64 1se9A4 PRO 43 HG3 -0.24 0.08 0.10 -0.04 2.03 1.93 1se9A4 PRO 43 HD2 -1.41 0.06 0.18 -0.04 3.68 2.47 1se9A4 PRO 43 HD3 -0.50 0.21 0.25 -0.04 3.65 3.56 1se9A4 ARG 44 H 0.03 0.19 0.26 -0.55 8.46 8.39 1se9A4 ARG 44 HA 0.12 0.18 0.52 -0.75 4.34 4.41 1se9A4 ARG 44 HB2 0.03 -0.08 0.11 -0.04 1.90 1.92 1se9A4 ARG 44 HB3 0.04 -0.03 0.10 -0.04 1.80 1.88 1se9A4 ARG 44 HG2 0.07 0.08 0.09 -0.04 1.67 1.88 1se9A4 ARG 44 HG3 0.06 0.15 0.16 -0.04 1.67 2.01 1se9A4 ARG 44 HD2 0.04 0.06 0.05 -0.04 3.22 3.32 1se9A4 ARG 44 HD3 0.03 -0.06 0.06 -0.04 3.22 3.20 1se9A4 GLU 45 H 0.00 -0.00 -0.17 -0.55 8.60 7.88 1se9A4 GLU 45 HA 0.01 0.14 0.51 -0.75 4.29 4.21 1se9A4 GLU 45 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1se9A4 GLU 45 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 1se9A4 GLU 45 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1se9A4 GLU 45 HG3 -0.01 -0.01 0.07 -0.04 2.34 2.35 1se9A4 LYS 46 H 0.02 0.22 -0.75 -0.55 8.42 7.36 1se9A4 LYS 46 HA -0.02 -0.04 0.43 -0.75 4.32 3.93 1se9A4 LYS 46 HB2 -0.13 -0.04 0.11 -0.04 1.87 1.77 1se9A4 LYS 46 HB3 0.13 0.24 0.05 -0.04 1.79 2.16 1se9A4 LYS 46 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1se9A4 LYS 46 HG3 -0.08 -0.10 0.09 -0.04 1.46 1.33 1se9A4 LYS 46 HD2 -0.54 -0.01 0.04 -0.04 1.69 1.13 1se9A4 LYS 46 HD3 0.39 0.12 0.02 -0.04 1.68 2.16 1se9A4 LYS 46 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.81 1se9A4 LYS 46 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1se9A4 GLU 47 H 0.02 0.01 0.11 -0.55 8.60 8.20 1se9A4 GLU 47 HA 0.03 0.07 0.40 -0.75 4.29 4.04 1se9A4 GLU 47 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 1se9A4 GLU 47 HB3 0.04 0.04 0.01 -0.04 1.99 2.05 1se9A4 GLU 47 HG2 0.04 0.15 0.04 -0.04 2.34 2.52 1se9A4 GLU 47 HG3 0.02 -0.16 0.16 -0.04 2.34 2.32 1se9A4 ASN 48 H 0.04 0.03 0.07 -0.55 8.53 8.12 1se9A4 ASN 48 HA 0.05 0.15 0.41 -0.75 4.76 4.62 1se9A4 ASN 48 HB2 0.02 0.13 0.25 -0.04 2.88 3.24 1se9A4 ASN 48 HB3 0.02 -0.01 0.15 -0.04 2.79 2.92 1se9A4 ASN 48 HD21 0.01 0.54 0.12 -0.04 7.03 7.67 1se9A4 ASN 48 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.63 1se9A4 GLY 49 H 0.11 0.87 0.36 -0.55 8.43 9.21 1se9A4 GLY 49 HA2 0.06 0.09 0.53 -0.51 4.01 4.18 1se9A4 GLY 49 HA3 0.17 0.02 0.32 -0.51 4.01 4.01 1se9A4 PRO 50 HA -0.18 0.01 0.54 -0.51 4.44 4.30 1se9A4 PRO 50 HB2 -1.50 0.07 -0.14 -0.04 2.28 0.67 1se9A4 PRO 50 HB3 -0.62 0.01 -0.05 -0.04 2.02 1.32 1se9A4 PRO 50 HG2 -1.02 0.02 -0.01 -0.04 2.03 0.97 1se9A4 PRO 50 HG3 -0.34 0.02 -0.02 -0.04 2.03 1.64 1se9A4 PRO 50 HD2 0.46 0.13 0.15 -0.04 3.68 4.38 1se9A4 PRO 50 HD3 0.08 0.08 0.10 -0.04 3.65 3.86 1se9A4 LYS 51 H -0.15 -0.00 0.17 -0.55 8.42 7.89 1se9A4 LYS 51 HA 0.14 0.18 0.36 -0.75 4.32 4.24 1se9A4 LYS 51 HB2 0.11 0.27 -0.18 -0.04 1.87 2.04 1se9A4 LYS 51 HB3 0.03 -0.13 -0.10 -0.04 1.79 1.55 1se9A4 LYS 51 HG2 0.04 -0.12 -0.14 -0.04 1.46 1.21 1se9A4 LYS 51 HG3 0.10 0.05 0.13 -0.04 1.46 1.71 1se9A4 LYS 51 HD2 0.06 0.19 -0.02 -0.04 1.69 1.88 1se9A4 LYS 51 HD3 0.04 -0.13 -0.06 -0.04 1.68 1.49 1se9A4 LYS 51 HE2 0.03 -0.13 -0.00 -0.04 2.99 2.85 1se9A4 LYS 51 HE3 0.05 0.21 0.13 -0.04 2.99 3.33 1se9A4 THR 52 H -0.06 0.06 0.21 -0.55 8.28 7.93 1se9A4 THR 52 HA -0.04 0.37 0.93 -0.75 4.39 4.89 1se9A4 THR 52 HB -0.03 -0.21 0.21 -0.04 4.32 4.26 1se9A4 THR 52 HG23 -0.00 0.05 -0.10 -0.04 1.22 1.13 1se9A4 VAL 53 H -0.05 0.17 0.16 -0.55 8.24 7.97 1se9A4 VAL 53 HA -0.09 0.14 0.20 -0.75 4.13 3.62 1se9A4 VAL 53 HB -0.04 0.04 0.10 -0.04 2.12 2.17 1se9A4 VAL 53 HG13 -0.03 0.01 0.05 -0.04 0.97 0.95 1se9A4 VAL 53 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1se9A4 LYS 54 H -0.05 0.02 -0.12 -0.55 8.42 7.72 1se9A4 LYS 54 HA -0.05 0.12 0.36 -0.75 4.32 3.99 1se9A4 LYS 54 HB2 -0.04 0.00 0.04 -0.04 1.87 1.83 1se9A4 LYS 54 HB3 -0.03 0.05 0.02 -0.04 1.79 1.78 1se9A4 LYS 54 HG2 -0.03 0.02 0.01 -0.04 1.46 1.43 1se9A4 LYS 54 HG3 -0.03 -0.09 0.06 -0.04 1.46 1.35 1se9A4 LYS 54 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 1se9A4 LYS 54 HD3 -0.02 0.03 -0.00 -0.04 1.68 1.64 1se9A4 LYS 54 HE2 -0.01 0.03 0.00 -0.04 2.99 2.96 1se9A4 LYS 54 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1se9A4 GLU 55 H -0.08 0.03 -0.20 -0.55 8.60 7.81 1se9A4 GLU 55 HA -0.07 0.13 0.35 -0.75 4.29 3.94 1se9A4 GLU 55 HB2 -0.07 0.34 0.14 -0.04 2.09 2.45 1se9A4 GLU 55 HB3 -0.05 -0.07 0.03 -0.04 1.99 1.86 1se9A4 GLU 55 HG2 -0.14 0.03 -0.02 -0.04 2.34 2.17 1se9A4 GLU 55 HG3 -0.07 0.29 0.02 -0.04 2.34 2.54 1se9A4 VAL 56 H -0.13 0.15 -0.52 -0.55 8.24 7.19 1se9A4 VAL 56 HA -0.20 0.18 1.10 -0.75 4.13 4.45 1se9A4 VAL 56 HB -0.37 -0.06 -0.06 -0.04 2.12 1.59 1se9A4 VAL 56 HG13 -0.20 0.01 0.01 -0.04 0.97 0.75 1se9A4 VAL 56 HG23 -0.34 -0.01 -0.20 -0.04 0.95 0.37 1se9A4 LYS 57 H -0.12 0.55 0.29 -0.55 8.42 8.59 1se9A4 LYS 57 HA -0.07 0.15 0.82 -0.75 4.32 4.46 1se9A4 LYS 57 HB2 -0.05 -0.04 0.14 -0.04 1.87 1.88 1se9A4 LYS 57 HB3 -0.04 -0.02 -0.08 -0.04 1.79 1.60 1se9A4 LYS 57 HG2 -0.05 0.04 -0.07 -0.04 1.46 1.34 1se9A4 LYS 57 HG3 -0.06 0.07 -0.11 -0.04 1.46 1.32 1se9A4 LYS 57 HD2 -0.03 -0.04 -0.10 -0.04 1.69 1.48 1se9A4 LYS 57 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 1se9A4 LYS 57 HE2 -0.03 0.00 -0.05 -0.04 2.99 2.87 1se9A4 LYS 57 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1se9A4 LEU 58 H -0.06 0.23 0.22 -0.55 8.37 8.21 1se9A4 LEU 58 HA -0.02 0.30 1.06 -0.75 4.35 4.94 1se9A4 LEU 58 HB2 -0.08 0.04 -0.05 -0.04 1.64 1.50 1se9A4 LEU 58 HB3 -0.08 -0.03 0.15 -0.04 1.64 1.63 1se9A4 LEU 58 HG -0.04 -0.03 -0.11 -0.04 1.64 1.42 1se9A4 LEU 58 HD13 -0.10 0.00 -0.22 -0.04 0.93 0.57 1se9A4 LEU 58 HD23 0.11 0.03 -0.15 -0.04 0.89 0.84 1se9A4 ILE 59 H 0.03 0.84 0.29 -0.55 8.25 8.86 1se9A4 ILE 59 HA 0.02 0.38 1.00 -0.75 4.18 4.82 1se9A4 ILE 59 HB 0.07 0.02 -0.09 -0.04 1.89 1.84 1se9A4 ILE 59 HG12 0.00 0.03 -0.50 -0.04 1.49 0.99 1se9A4 ILE 59 HG13 -0.00 -0.12 -0.76 -0.04 1.21 0.29 1se9A4 ILE 59 HG23 0.05 -0.02 -0.42 -0.04 0.93 0.50 1se9A4 ILE 59 HD13 -0.01 0.00 -0.24 -0.04 0.88 0.60 1se9A4 SER 60 H 0.07 0.80 0.30 -0.55 8.46 9.08 1se9A4 SER 60 HA 0.13 0.09 0.83 -0.75 4.49 4.78 1se9A4 SER 60 HB2 0.01 0.02 -0.12 -0.04 3.95 3.82 1se9A4 SER 60 HB3 0.20 0.05 0.07 -0.04 3.93 4.21 1se9A4 ALA 61 H 0.12 0.22 0.17 -0.55 8.40 8.36 1se9A4 ALA 61 HA 0.06 0.06 0.32 -0.75 4.34 4.03 1se9A4 ALA 61 HB3 0.05 0.07 0.11 -0.04 1.41 1.60 1se9A4 GLY 62 H 0.08 0.00 -0.38 -0.55 8.43 7.59 1se9A4 GLY 62 HA2 0.01 -0.01 0.16 -0.51 4.01 3.66 1se9A4 GLY 62 HA3 0.01 0.14 0.54 -0.51 4.01 4.19 1se9A4 LYS 63 H 0.07 0.34 -0.42 -0.55 8.42 7.85 1se9A4 LYS 63 HA 0.03 0.14 0.83 -0.75 4.32 4.57 1se9A4 LYS 63 HB2 0.09 0.18 0.07 -0.04 1.87 2.18 1se9A4 LYS 63 HB3 0.06 0.05 -0.04 -0.04 1.79 1.82 1se9A4 LYS 63 HG2 0.03 -0.01 -0.11 -0.04 1.46 1.33 1se9A4 LYS 63 HG3 0.04 0.13 -0.33 -0.04 1.46 1.26 1se9A4 LYS 63 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1se9A4 LYS 63 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 1se9A4 LYS 63 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1se9A4 LYS 63 HE3 0.01 0.06 0.00 -0.04 2.99 3.03 1se9A4 VAL 64 H 0.02 0.15 0.15 -0.55 8.24 8.01 1se9A4 VAL 64 HA -0.01 0.28 0.79 -0.75 4.13 4.44 1se9A4 VAL 64 HB -0.00 -0.04 0.10 -0.04 2.12 2.14 1se9A4 VAL 64 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1se9A4 VAL 64 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.88 1se9A4 LEU 65 H -0.06 0.48 0.31 -0.55 8.37 8.55 1se9A4 LEU 65 HA 0.02 0.21 1.16 -0.75 4.35 4.99 1se9A4 LEU 65 HB2 -0.22 0.01 -0.05 -0.04 1.64 1.34 1se9A4 LEU 65 HB3 -0.16 0.06 -0.00 -0.04 1.64 1.49 1se9A4 LEU 65 HG -0.21 -0.02 0.00 -0.04 1.64 1.37 1se9A4 LEU 65 HD13 -0.90 -0.00 -0.11 -0.04 0.93 -0.13 1se9A4 LEU 65 HD23 -0.16 0.02 -0.06 -0.04 0.89 0.65 1se9A4 GLU 66 H 0.02 0.18 0.15 -0.55 8.60 8.40 1se9A4 GLU 66 HA -0.02 0.08 0.48 -0.75 4.29 4.08 1se9A4 GLU 66 HB2 0.01 0.11 0.12 -0.04 2.09 2.30 1se9A4 GLU 66 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1se9A4 GLU 66 HG2 0.00 -0.29 -0.14 -0.04 2.34 1.87 1se9A4 GLU 66 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1se9A4 ASN 67 H -0.03 0.22 0.21 -0.55 8.53 8.39 1se9A4 ASN 67 HA -0.04 0.06 0.14 -0.75 4.76 4.16 1se9A4 ASN 67 HB2 -0.03 -0.09 0.06 -0.04 2.88 2.78 1se9A4 ASN 67 HB3 -0.04 0.16 0.09 -0.04 2.79 2.96 1se9A4 ASN 67 HD21 -0.01 -0.06 -0.18 -0.04 7.03 6.74 1se9A4 ASN 67 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.67 1se9A4 SER 68 H -0.01 0.05 -0.32 -0.55 8.46 7.63 1se9A4 SER 68 HA -0.00 0.10 0.50 -0.75 4.49 4.34 1se9A4 SER 68 HB2 0.00 0.01 0.01 -0.04 3.95 3.93 1se9A4 SER 68 HB3 0.00 0.04 0.11 -0.04 3.93 4.05 1se9A4 LYS 69 H -0.00 0.32 -0.43 -0.55 8.42 7.75 1se9A4 LYS 69 HA 0.02 0.16 0.70 -0.75 4.32 4.46 1se9A4 LYS 69 HB2 0.03 0.17 0.05 -0.04 1.87 2.08 1se9A4 LYS 69 HB3 0.07 0.02 0.07 -0.04 1.79 1.91 1se9A4 LYS 69 HG2 0.04 0.03 -0.05 -0.04 1.46 1.44 1se9A4 LYS 69 HG3 0.03 -0.14 -0.06 -0.04 1.46 1.24 1se9A4 LYS 69 HD2 0.10 -0.05 0.05 -0.04 1.69 1.74 1se9A4 LYS 69 HD3 0.10 0.09 -0.02 -0.04 1.68 1.81 1se9A4 LYS 69 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1se9A4 LYS 69 HE3 0.04 -0.08 0.02 -0.04 2.99 2.92 1se9A4 THR 70 H 0.04 0.13 0.15 -0.55 8.28 8.05 1se9A4 THR 70 HA 0.01 0.15 0.88 -0.75 4.39 4.68 1se9A4 THR 70 HB 0.03 -0.29 0.02 -0.04 4.32 4.04 1se9A4 THR 70 HG23 0.03 0.06 -0.13 -0.04 1.22 1.14 1se9A4 VAL 71 H 0.02 0.76 0.23 -0.55 8.24 8.70 1se9A4 VAL 71 HA 0.02 0.06 0.38 -0.75 4.13 3.83 1se9A4 VAL 71 HB 0.03 0.05 0.15 -0.04 2.12 2.30 1se9A4 VAL 71 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 1se9A4 VAL 71 HG23 -0.05 0.08 -0.08 -0.04 0.95 0.85 1se9A4 LYS 72 H 0.03 0.56 0.07 -0.55 8.42 8.53 1se9A4 LYS 72 HA 0.03 0.05 0.35 -0.75 4.32 3.99 1se9A4 LYS 72 HB2 0.02 0.02 -0.07 -0.04 1.87 1.80 1se9A4 LYS 72 HB3 0.03 -0.11 0.02 -0.04 1.79 1.69 1se9A4 LYS 72 HG2 0.02 0.03 -0.25 -0.04 1.46 1.21 1se9A4 LYS 72 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 1se9A4 LYS 72 HD2 0.02 -0.08 -0.14 -0.04 1.69 1.44 1se9A4 LYS 72 HD3 0.02 -0.01 -0.10 -0.04 1.68 1.55 1se9A4 LYS 72 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1se9A4 LYS 72 HE3 0.01 0.05 -0.06 -0.04 2.99 2.94 1se9A4 ASP 73 H 0.04 0.03 -0.28 -0.55 8.40 7.64 1se9A4 ASP 73 HA 0.02 0.07 0.28 -0.75 4.63 4.25 1se9A4 ASP 73 HB2 0.05 -0.09 0.10 -0.04 2.71 2.73 1se9A4 ASP 73 HB3 0.03 0.05 0.06 -0.04 2.70 2.80 1se9A4 TYR 74 H 0.14 0.19 -0.65 -0.55 8.29 7.41 1se9A4 TYR 74 HA -0.01 0.06 0.55 -0.75 4.56 4.40 1se9A4 TYR 74 HB2 -0.02 -0.01 0.02 -0.04 3.06 3.01 1se9A4 TYR 74 HB3 -0.03 0.09 0.04 -0.04 2.98 3.04 1se9A4 TYR 74 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.03 1se9A4 TYR 74 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.72 1se9A4 ARG 75 H 0.04 0.27 -0.43 -0.55 8.46 7.78 1se9A4 ARG 75 HA -0.04 0.09 0.67 -0.75 4.34 4.31 1se9A4 ARG 75 HB2 0.01 0.22 0.14 -0.04 1.90 2.22 1se9A4 ARG 75 HB3 -0.01 -0.25 0.22 -0.04 1.80 1.72 1se9A4 ARG 75 HG2 0.05 0.27 0.01 -0.04 1.67 1.96 1se9A4 ARG 75 HG3 0.02 -0.09 -0.11 -0.04 1.67 1.45 1se9A4 ARG 75 HD2 0.01 0.12 0.08 -0.04 3.22 3.38 1se9A4 ARG 75 HD3 0.04 0.00 -0.04 -0.04 3.22 3.17 1se9A4 SER 76 H -0.03 0.04 0.18 -0.55 8.46 8.10 1se9A4 SER 76 HA -0.05 0.18 0.56 -0.75 4.49 4.42 1se9A4 SER 76 HB2 -0.02 -0.04 0.12 -0.04 3.95 3.96 1se9A4 SER 76 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1se9A4 PRO 77 HA -0.01 0.01 0.36 -0.51 4.44 4.29 1se9A4 PRO 77 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.24 1se9A4 PRO 77 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1se9A4 PRO 77 HG2 -0.02 0.02 0.08 -0.04 2.03 2.08 1se9A4 PRO 77 HG3 -0.02 0.05 0.09 -0.04 2.03 2.12 1se9A4 PRO 77 HD2 -0.03 0.07 0.25 -0.04 3.68 3.92 1se9A4 PRO 77 HD3 -0.03 0.18 0.19 -0.04 3.65 3.94 1se9A4 VAL 78 H -0.01 0.13 0.13 -0.55 8.24 7.94 1se9A4 VAL 78 HA -0.00 -0.02 0.31 -0.75 4.13 3.66 1se9A4 VAL 78 HB -0.00 -0.07 -0.08 -0.04 2.12 1.92 1se9A4 VAL 78 HG13 -0.00 0.13 -0.02 -0.04 0.97 1.03 1se9A4 VAL 78 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1se9A4 SER 79 H -0.01 0.19 -0.67 -0.55 8.46 7.43 1se9A4 SER 79 HA -0.00 0.14 0.29 -0.75 4.49 4.16 1se9A4 SER 79 HB2 0.00 0.14 0.20 -0.04 3.95 4.25 1se9A4 SER 79 HB3 0.01 -0.06 0.01 -0.04 3.93 3.84 1se9A4 ASN 80 H -0.01 0.13 0.06 -0.55 8.53 8.17 1se9A4 ASN 80 HA -0.00 0.16 0.91 -0.75 4.76 5.07 1se9A4 ASN 80 HB2 -0.01 0.06 0.08 -0.04 2.88 2.97 1se9A4 ASN 80 HB3 -0.01 0.03 0.05 -0.04 2.79 2.82 1se9A4 ASN 80 HD21 -0.01 0.04 0.04 -0.04 7.03 7.05 1se9A4 ASN 80 HD22 -0.02 -0.02 0.07 -0.04 7.74 7.74 1se9A4 LEU 81 H -0.00 0.23 0.07 -0.55 8.37 8.12 1se9A4 LEU 81 HA -0.00 0.12 0.58 -0.75 4.35 4.30 1se9A4 LEU 81 HB2 -0.01 0.01 0.01 -0.04 1.64 1.62 1se9A4 LEU 81 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 1se9A4 LEU 81 HG 0.00 0.21 -0.04 -0.04 1.64 1.78 1se9A4 LEU 81 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1se9A4 LEU 81 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1se9A4 ALA 82 H -0.02 0.29 0.07 -0.55 8.40 8.20 1se9A4 ALA 82 HA -0.02 0.04 0.65 -0.75 4.34 4.25 1se9A4 ALA 82 HB3 -0.02 0.04 -0.10 -0.04 1.41 1.29 1se9A4 GLY 83 H -0.06 0.14 0.14 -0.55 8.43 8.10 1se9A4 GLY 83 HA2 -0.22 0.36 0.65 -0.51 4.01 4.29 1se9A4 GLY 83 HA3 -0.28 0.06 0.37 -0.51 4.01 3.65 1se9A4 ALA 84 H -0.06 -0.11 -0.23 -0.55 8.40 7.46 1se9A4 ALA 84 HA 0.03 0.04 0.46 -0.75 4.34 4.12 1se9A4 ALA 84 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1se9A4 VAL 85 H 0.03 0.04 0.15 -0.55 8.24 7.91 1se9A4 VAL 85 HA -0.01 0.40 0.53 -0.75 4.13 4.30 1se9A4 VAL 85 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1se9A4 VAL 85 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 1se9A4 VAL 85 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.95 1se9A4 THR 86 H -0.03 0.79 0.47 -0.55 8.28 8.96 1se9A4 THR 86 HA -0.04 0.12 0.87 -0.75 4.39 4.59 1se9A4 THR 86 HB -0.08 -0.03 0.08 -0.04 4.32 4.26 1se9A4 THR 86 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.03 1se9A4 THR 87 H -0.07 0.18 0.14 -0.55 8.28 7.99 1se9A4 THR 87 HA -0.12 0.24 1.10 -0.75 4.39 4.85 1se9A4 THR 87 HB -0.11 -0.03 0.13 -0.04 4.32 4.27 1se9A4 THR 87 HG23 -0.12 0.00 -0.18 -0.04 1.22 0.88 1se9A4 MET 88 H -0.15 0.67 0.33 -0.55 8.47 8.77 1se9A4 MET 88 HA -0.15 0.18 1.10 -0.75 4.52 4.89 1se9A4 MET 88 HB2 -0.06 0.02 0.02 -0.04 2.15 2.08 1se9A4 MET 88 HB3 -0.03 0.02 -0.03 -0.04 2.03 1.94 1se9A4 MET 88 HG2 -0.08 0.02 -0.12 -0.04 2.63 2.41 1se9A4 MET 88 HG3 -0.14 -0.04 -0.33 -0.04 2.56 2.00 1se9A4 MET 88 HE3 -0.13 0.00 -0.12 -0.04 2.10 1.81 1se9A4 HIS 89 H -0.02 0.53 0.36 -0.55 8.41 8.74 1se9A4 HIS 89 HA 0.04 0.36 0.79 -0.75 4.63 5.07 1se9A4 HIS 89 HB2 0.01 0.01 0.15 -0.04 3.26 3.39 1se9A4 HIS 89 HB3 0.02 -0.02 -0.03 -0.04 3.20 3.12 1se9A4 HIS 89 HD2 0.03 0.08 -0.10 -0.04 6.97 6.93 1se9A4 HIS 89 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 1se9A4 VAL 90 H 0.13 0.71 0.24 -0.55 8.24 8.77 1se9A4 VAL 90 HA 0.01 0.40 1.09 -0.75 4.13 4.87 1se9A4 VAL 90 HB 0.05 -0.08 -0.11 -0.04 2.12 1.94 1se9A4 VAL 90 HG13 -0.18 0.01 -0.22 -0.04 0.97 0.54 1se9A4 VAL 90 HG23 0.07 0.02 -0.20 -0.04 0.95 0.79 1se9A4 ILE 91 H -0.03 0.64 0.22 -0.55 8.25 8.52 1se9A4 ILE 91 HA -0.01 0.06 1.11 -0.75 4.18 4.60 1se9A4 ILE 91 HB -0.02 0.01 0.04 -0.04 1.89 1.87 1se9A4 ILE 91 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.39 1se9A4 ILE 91 HG13 0.01 -0.03 -0.31 -0.04 1.21 0.84 1se9A4 ILE 91 HG23 -0.03 0.01 -0.23 -0.04 0.93 0.64 1se9A4 ILE 91 HD13 -0.03 0.01 -0.09 -0.04 0.88 0.73 1se9A4 ILE 92 H -0.02 0.12 0.14 -0.55 8.25 7.94 1se9A4 ILE 92 HA -0.13 0.15 0.59 -0.75 4.18 4.03 1se9A4 ILE 92 HB 0.01 -0.03 0.22 -0.04 1.89 2.04 1se9A4 ILE 92 HG12 0.01 -0.08 0.06 -0.04 1.49 1.43 1se9A4 ILE 92 HG13 0.10 0.02 0.03 -0.04 1.21 1.31 1se9A4 ILE 92 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 1se9A4 ILE 92 HD13 -0.18 0.02 -0.14 -0.04 0.88 0.54 1se9A4 GLN 93 H -0.09 0.55 0.28 -0.55 8.47 8.66 1se9A4 GLN 93 HA -0.03 0.13 1.07 -0.75 4.36 4.78 1se9A4 GLN 93 HB2 -0.04 -0.07 -0.03 -0.04 2.15 1.97 1se9A4 GLN 93 HB3 -0.05 0.10 0.17 -0.04 2.02 2.20 1se9A4 GLN 93 HG2 -0.03 0.04 -0.36 -0.04 2.40 2.01 1se9A4 GLN 93 HG3 -0.02 -0.01 -0.03 -0.04 2.39 2.28 1se9A4 GLN 93 HE21 -0.02 0.02 -0.05 -0.04 6.97 6.88 1se9A4 GLN 93 HE22 -0.02 -0.04 -0.05 -0.04 7.69 7.54 1se9A4 ALA 94 H -0.01 0.18 0.06 -0.55 8.40 8.08 1se9A4 ALA 94 HA -0.01 0.20 0.67 -0.75 4.34 4.44 1se9A4 ALA 94 HB3 0.01 0.01 0.02 -0.04 1.41 1.40 1se9A4 PRO 95 HA -0.01 0.00 0.35 -0.51 4.44 4.27 1se9A4 PRO 95 HB2 -0.00 -0.01 -0.21 -0.04 2.28 2.02 1se9A4 PRO 95 HB3 -0.01 0.00 0.01 -0.04 2.02 1.99 1se9A4 PRO 95 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 1se9A4 PRO 95 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1se9A4 PRO 95 HD2 0.00 0.18 0.12 -0.04 3.68 3.94 1se9A4 PRO 95 HD3 -0.01 0.23 0.15 -0.04 3.65 3.97 1se9A4 VAL 96 H -0.01 0.10 0.13 -0.55 8.24 7.91 1se9A4 VAL 96 HA -0.00 0.14 0.34 -0.75 4.13 3.85 1se9A4 VAL 96 HB -0.00 0.02 0.12 -0.04 2.12 2.21 1se9A4 VAL 96 HG13 -0.00 -0.00 0.00 -0.04 0.97 0.92 1se9A4 VAL 96 HG23 -0.00 0.00 0.02 -0.04 0.95 0.93 1se9A4 THR 97 H -0.00 0.04 -0.37 -0.55 8.28 7.40 1se9A4 THR 97 HA 0.00 0.19 0.70 -0.75 4.39 4.52 1se9A4 THR 97 HB -0.00 -0.06 0.08 -0.04 4.32 4.29 1se9A4 THR 97 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1se9A4 GLU 98 H 0.00 0.40 0.06 -0.55 8.60 8.51 1se9A4 GLU 98 HA 0.00 0.07 0.56 -0.75 4.29 4.17 1se9A4 GLU 98 HB2 0.00 -0.02 -0.20 -0.04 2.09 1.83 1se9A4 GLU 98 HB3 0.01 0.11 -0.07 -0.04 1.99 1.99 1se9A4 GLU 98 HG2 0.01 0.01 0.04 -0.04 2.34 2.35 1se9A4 GLU 98 HG3 0.01 0.20 0.08 -0.04 2.34 2.59 1se9A4 LYS 99 H 0.01 0.10 0.14 -0.55 8.42 8.11 1se9A4 LYS 99 HA 0.01 0.10 0.61 -0.75 4.32 4.28 1se9A4 LYS 99 HB2 0.01 0.17 0.12 -0.04 1.87 2.13 1se9A4 LYS 99 HB3 0.01 -0.03 0.09 -0.04 1.79 1.82 1se9A4 LYS 99 HG2 0.01 -0.06 0.09 -0.04 1.46 1.46 1se9A4 LYS 99 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 1se9A4 LYS 99 HD2 0.01 -0.02 0.00 -0.04 1.69 1.63 1se9A4 LYS 99 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1se9A4 LYS 99 HE2 0.01 -0.19 -0.25 -0.04 2.99 2.52 1se9A4 LYS 99 HE3 0.01 0.13 -0.00 -0.04 2.99 3.09 1se9A4 GLU 100 H 0.01 0.13 0.21 -0.55 8.60 8.40 1se9A4 GLU 100 HA 0.02 0.16 0.89 -0.75 4.29 4.61 1se9A4 GLU 100 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1se9A4 GLU 100 HB3 0.01 -0.07 0.09 -0.04 1.99 1.98 1se9A4 GLU 100 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 1se9A4 GLU 100 HG3 0.01 0.04 -0.04 -0.04 2.34 2.31 1se9A4 LYS 101 H 0.01 0.09 0.06 -0.55 8.42 8.03 1se9A4 LYS 101 HA 0.01 0.06 0.18 -0.75 4.32 3.81 1se9A4 LYS 101 HB2 0.00 0.03 0.07 -0.04 1.87 1.94 1se9A4 LYS 101 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1se9A4 LYS 101 HG2 0.01 -0.08 -0.35 -0.04 1.46 0.99 1se9A4 LYS 101 HG3 0.01 0.15 0.06 -0.04 1.46 1.63 1se9A4 LYS 101 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.61 1se9A4 LYS 101 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1se9A4 LYS 101 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1se9A4 LYS 101 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95