============================================================================= 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 9.428 -5.553 -6.299 -99.200 -91.000 PHE 12 1.000 12.235 -12.135 13.925 -99.200 -91.000 PHE 25 1.000 10.901 -7.828 10.428 -99.200 -91.000 TRP 42 1.040 7.489 -16.421 21.524 -99.200 -91.000 TRP6 42 1.020 9.577 -16.750 20.486 -99.200 -91.000 TYR 74 0.840 23.497 -5.715 14.883 -99.200 -91.000 HIS 89 0.900 21.649 -17.630 13.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1se9A13 GLU 1 H -0.01 0.00 -0.04 -0.55 8.60 8.00 1se9A13 GLU 1 HA -0.01 -0.01 0.18 -0.75 4.29 3.70 1se9A13 GLU 1 HB2 -0.01 -0.03 0.03 -0.04 2.09 2.04 1se9A13 GLU 1 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.87 1se9A13 GLU 1 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1se9A13 GLU 1 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.29 1se9A13 ALA 2 H -0.02 0.36 0.03 -0.55 8.40 8.22 1se9A13 ALA 2 HA -0.03 0.12 0.66 -0.75 4.34 4.33 1se9A13 ALA 2 HB3 -0.08 -0.02 0.02 -0.04 1.41 1.29 1se9A13 GLU 3 H -0.01 0.25 -0.04 -0.55 8.60 8.25 1se9A13 GLU 3 HA -0.00 0.19 0.85 -0.75 4.29 4.57 1se9A13 GLU 3 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1se9A13 GLU 3 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1se9A13 GLU 3 HG2 -0.00 0.08 -0.08 -0.04 2.34 2.31 1se9A13 GLU 3 HG3 -0.00 -0.10 -0.34 -0.04 2.34 1.86 1se9A13 VAL 4 H -0.00 0.26 -0.02 -0.55 8.24 7.93 1se9A13 VAL 4 HA 0.00 0.21 0.87 -0.75 4.13 4.45 1se9A13 VAL 4 HB -0.03 -0.08 -0.03 -0.04 2.12 1.93 1se9A13 VAL 4 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 1se9A13 VAL 4 HG23 -0.04 0.01 -0.22 -0.04 0.95 0.67 1se9A13 HIS 5 H -0.06 0.19 0.04 -0.55 8.41 8.04 1se9A13 HIS 5 HA -0.00 0.28 1.13 -0.75 4.63 5.28 1se9A13 HIS 5 HB2 0.00 0.06 0.11 -0.04 3.26 3.39 1se9A13 HIS 5 HB3 -0.00 0.01 0.03 -0.04 3.20 3.19 1se9A13 HIS 5 HD2 -0.00 0.00 0.05 -0.04 6.97 6.98 1se9A13 HIS 5 HE1 -0.00 0.00 0.05 -0.04 7.75 7.75 1se9A13 ASN 6 H 0.02 0.46 -0.10 -0.55 8.53 8.37 1se9A13 ASN 6 HA -0.00 0.09 0.41 -0.75 4.76 4.50 1se9A13 ASN 6 HB2 -0.11 0.17 -0.03 -0.04 2.88 2.87 1se9A13 ASN 6 HB3 -0.06 -0.12 -0.15 -0.04 2.79 2.42 1se9A13 ASN 6 HD21 -0.04 0.07 0.08 -0.04 7.03 7.11 1se9A13 ASN 6 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 1se9A13 GLN 7 H -0.01 0.08 -0.01 -0.55 8.47 7.98 1se9A13 GLN 7 HA 0.02 0.16 0.82 -0.75 4.36 4.61 1se9A13 GLN 7 HB2 -0.02 -0.02 -0.14 -0.04 2.15 1.93 1se9A13 GLN 7 HB3 0.02 0.01 -0.42 -0.04 2.02 1.58 1se9A13 GLN 7 HG2 0.01 -0.02 -0.15 -0.04 2.40 2.20 1se9A13 GLN 7 HG3 -0.02 -0.05 -0.20 -0.04 2.39 2.08 1se9A13 GLN 7 HE21 -0.02 -0.02 -0.09 -0.04 6.97 6.79 1se9A13 GLN 7 HE22 -0.03 0.04 -0.06 -0.04 7.69 7.60 1se9A13 LEU 8 H 0.06 0.47 0.13 -0.55 8.37 8.49 1se9A13 LEU 8 HA 0.04 0.16 0.85 -0.75 4.35 4.65 1se9A13 LEU 8 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 1se9A13 LEU 8 HB3 0.04 0.38 -0.02 -0.04 1.64 2.00 1se9A13 LEU 8 HG 0.03 -0.10 -0.18 -0.04 1.64 1.34 1se9A13 LEU 8 HD13 0.03 -0.05 -0.25 -0.04 0.93 0.62 1se9A13 LEU 8 HD23 0.03 0.05 0.06 -0.04 0.89 0.99 1se9A13 GLU 9 H 0.04 0.12 0.05 -0.55 8.60 8.26 1se9A13 GLU 9 HA 0.11 0.29 0.55 -0.75 4.29 4.49 1se9A13 GLU 9 HB2 0.01 -0.07 0.02 -0.04 2.09 2.01 1se9A13 GLU 9 HB3 0.02 0.03 -0.13 -0.04 1.99 1.87 1se9A13 GLU 9 HG2 0.00 0.08 -0.09 -0.04 2.34 2.29 1se9A13 GLU 9 HG3 -0.00 -0.04 -0.30 -0.04 2.34 1.95 1se9A13 ILE 10 H 0.25 0.75 0.46 -0.55 8.25 9.17 1se9A13 ILE 10 HA -0.12 0.27 1.02 -0.75 4.18 4.59 1se9A13 ILE 10 HB -0.50 -0.03 0.10 -0.04 1.89 1.42 1se9A13 ILE 10 HG12 -0.15 0.02 -0.01 -0.04 1.49 1.31 1se9A13 ILE 10 HG13 0.03 0.04 -0.26 -0.04 1.21 0.97 1se9A13 ILE 10 HG23 -0.61 -0.00 -0.14 -0.04 0.93 0.14 1se9A13 ILE 10 HD13 -0.54 -0.02 -0.09 -0.04 0.88 0.19 1se9A13 LYS 11 H -0.21 0.66 0.39 -0.55 8.42 8.71 1se9A13 LYS 11 HA -0.26 0.25 0.87 -0.75 4.32 4.42 1se9A13 LYS 11 HB2 -0.04 0.34 0.08 -0.04 1.87 2.21 1se9A13 LYS 11 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 1se9A13 LYS 11 HG2 -0.06 -0.03 -0.06 -0.04 1.46 1.26 1se9A13 LYS 11 HG3 -0.08 -0.10 -0.05 -0.04 1.46 1.20 1se9A13 LYS 11 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.51 1se9A13 LYS 11 HD3 -0.00 0.02 -0.14 -0.04 1.68 1.51 1se9A13 LYS 11 HE2 -0.01 0.07 -0.03 -0.04 2.99 2.98 1se9A13 LYS 11 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1se9A13 PHE 12 H -0.01 0.29 0.14 -0.55 8.34 8.21 1se9A13 PHE 12 HA 0.01 0.25 0.99 -0.75 4.62 5.12 1se9A13 PHE 12 HB2 0.13 -0.02 0.14 -0.04 3.15 3.35 1se9A13 PHE 12 HB3 0.12 0.02 -0.04 -0.04 3.06 3.12 1se9A13 PHE 12 HD2 0.06 0.02 -0.09 -0.04 7.28 7.23 1se9A13 PHE 12 HE2 0.07 -0.00 -0.14 -0.04 7.38 7.26 1se9A13 PHE 12 HZ -0.20 0.02 -0.11 -0.04 7.32 6.99 1se9A13 ARG 13 H 0.13 0.90 0.37 -0.55 8.46 9.31 1se9A13 ARG 13 HA 0.12 0.20 1.31 -0.75 4.34 5.22 1se9A13 ARG 13 HB2 0.07 -0.05 -0.15 -0.04 1.90 1.72 1se9A13 ARG 13 HB3 0.16 -0.03 0.02 -0.04 1.80 1.91 1se9A13 ARG 13 HG2 0.11 0.13 -0.33 -0.04 1.67 1.54 1se9A13 ARG 13 HG3 0.07 -0.01 -0.59 -0.04 1.67 1.11 1se9A13 ARG 13 HD2 0.06 -0.05 -0.15 -0.04 3.22 3.04 1se9A13 ARG 13 HD3 0.12 -0.03 -0.14 -0.04 3.22 3.13 1se9A13 LEU 14 H 0.11 0.68 0.33 -0.55 8.37 8.95 1se9A13 LEU 14 HA 0.17 0.17 0.59 -0.75 4.35 4.52 1se9A13 LEU 14 HB2 0.06 -0.00 0.17 -0.04 1.64 1.83 1se9A13 LEU 14 HB3 0.11 -0.11 0.14 -0.04 1.64 1.73 1se9A13 LEU 14 HG 0.35 0.02 -0.01 -0.04 1.64 1.96 1se9A13 LEU 14 HD13 0.03 0.00 -0.08 -0.04 0.93 0.85 1se9A13 LEU 14 HD23 -0.15 0.00 -0.01 -0.04 0.89 0.69 1se9A13 THR 15 H 0.10 0.51 0.37 -0.55 8.28 8.71 1se9A13 THR 15 HA 0.04 0.11 0.42 -0.75 4.39 4.21 1se9A13 THR 15 HB 0.05 0.08 0.22 -0.04 4.32 4.62 1se9A13 THR 15 HG23 0.05 0.01 0.09 -0.04 1.22 1.33 1se9A13 ASP 16 H 0.06 0.00 -0.51 -0.55 8.40 7.40 1se9A13 ASP 16 HA 0.02 0.14 0.45 -0.75 4.63 4.48 1se9A13 ASP 16 HB2 0.02 -0.05 0.02 -0.04 2.71 2.66 1se9A13 ASP 16 HB3 0.01 0.05 0.10 -0.04 2.70 2.81 1se9A13 GLY 17 H 0.04 0.50 -0.45 -0.55 8.43 7.97 1se9A13 GLY 17 HA2 0.03 0.03 0.21 -0.51 4.01 3.77 1se9A13 GLY 17 HA3 0.02 0.13 0.56 -0.51 4.01 4.21 1se9A13 SER 18 H 0.02 -0.02 -0.22 -0.55 8.46 7.70 1se9A13 SER 18 HA 0.01 0.17 0.79 -0.75 4.49 4.71 1se9A13 SER 18 HB2 -0.03 -0.09 0.03 -0.04 3.95 3.82 1se9A13 SER 18 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 1se9A13 ASP 19 H 0.01 0.18 0.20 -0.55 8.40 8.25 1se9A13 ASP 19 HA 0.07 0.23 1.24 -0.75 4.63 5.41 1se9A13 ASP 19 HB2 0.04 0.06 -0.04 -0.04 2.71 2.73 1se9A13 ASP 19 HB3 0.04 -0.02 -0.12 -0.04 2.70 2.57 1se9A13 ILE 20 H 0.10 0.66 0.35 -0.55 8.25 8.81 1se9A13 ILE 20 HA 0.04 0.13 0.92 -0.75 4.18 4.51 1se9A13 ILE 20 HB 0.29 -0.15 0.21 -0.04 1.89 2.20 1se9A13 ILE 20 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.45 1se9A13 ILE 20 HG13 0.10 -0.01 -0.07 -0.04 1.21 1.19 1se9A13 ILE 20 HG23 0.18 0.07 0.01 -0.04 0.93 1.14 1se9A13 ILE 20 HD13 0.18 0.00 -0.07 -0.04 0.88 0.96 1se9A13 GLY 21 H 0.04 0.12 0.14 -0.55 8.43 8.18 1se9A13 GLY 21 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 1se9A13 GLY 21 HA3 0.02 0.01 0.32 -0.51 4.01 3.86 1se9A13 PRO 22 HA -0.02 0.28 0.45 -0.51 4.44 4.64 1se9A13 PRO 22 HB2 -0.00 0.01 -0.13 -0.04 2.28 2.11 1se9A13 PRO 22 HB3 -0.02 -0.02 -0.14 -0.04 2.02 1.80 1se9A13 PRO 22 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1se9A13 PRO 22 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1se9A13 PRO 22 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 1se9A13 PRO 22 HD3 -0.00 0.14 0.18 -0.04 3.65 3.92 1se9A13 LYS 23 H 0.06 0.64 0.43 -0.55 8.42 9.00 1se9A13 LYS 23 HA -0.09 0.12 0.94 -0.75 4.32 4.54 1se9A13 LYS 23 HB2 -0.00 0.08 -0.03 -0.04 1.87 1.88 1se9A13 LYS 23 HB3 -0.23 0.01 0.05 -0.04 1.79 1.58 1se9A13 LYS 23 HG2 -0.49 0.08 -0.04 -0.04 1.46 0.97 1se9A13 LYS 23 HG3 -0.15 -0.06 0.00 -0.04 1.46 1.22 1se9A13 LYS 23 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1se9A13 LYS 23 HD3 -0.28 -0.01 -0.07 -0.04 1.68 1.27 1se9A13 LYS 23 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 1se9A13 LYS 23 HE3 -0.20 0.01 -0.02 -0.04 2.99 2.74 1se9A13 ALA 24 H -0.21 0.11 0.10 -0.55 8.40 7.86 1se9A13 ALA 24 HA -0.02 0.14 0.43 -0.75 4.34 4.14 1se9A13 ALA 24 HB3 -0.06 -0.02 -0.15 -0.04 1.41 1.14 1se9A13 PHE 25 H 0.18 0.95 0.25 -0.55 8.34 9.18 1se9A13 PHE 25 HA 0.02 0.16 0.85 -0.75 4.62 4.90 1se9A13 PHE 25 HB2 0.00 0.04 0.06 -0.04 3.15 3.22 1se9A13 PHE 25 HB3 0.03 0.01 0.01 -0.04 3.06 3.06 1se9A13 PHE 25 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 1se9A13 PHE 25 HE2 0.00 0.08 0.06 -0.04 7.38 7.48 1se9A13 PHE 25 HZ 0.29 0.02 -0.08 -0.04 7.32 7.50 1se9A13 PRO 26 HA 0.06 0.09 0.67 -0.51 4.44 4.75 1se9A13 PRO 26 HB2 0.06 -0.11 -0.00 -0.04 2.28 2.18 1se9A13 PRO 26 HB3 0.04 0.08 0.12 -0.04 2.02 2.21 1se9A13 PRO 26 HG2 0.04 0.07 0.05 -0.04 2.03 2.14 1se9A13 PRO 26 HG3 0.02 0.07 0.02 -0.04 2.03 2.11 1se9A13 PRO 26 HD2 0.12 0.09 0.20 -0.04 3.68 4.06 1se9A13 PRO 26 HD3 0.03 0.25 0.12 -0.04 3.65 4.01 1se9A13 ASP 27 H 0.05 0.22 0.21 -0.55 8.40 8.32 1se9A13 ASP 27 HA 0.05 0.15 0.39 -0.75 4.63 4.46 1se9A13 ASP 27 HB2 0.03 0.01 0.10 -0.04 2.71 2.82 1se9A13 ASP 27 HB3 0.03 -0.03 0.07 -0.04 2.70 2.73 1se9A13 ALA 28 H 0.04 0.05 -0.23 -0.55 8.40 7.71 1se9A13 ALA 28 HA 0.03 0.10 0.39 -0.75 4.34 4.11 1se9A13 ALA 28 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1se9A13 THR 29 H 0.06 0.25 -0.68 -0.55 8.28 7.36 1se9A13 THR 29 HA 0.05 0.06 0.53 -0.75 4.39 4.28 1se9A13 THR 29 HB 0.11 0.18 0.06 -0.04 4.32 4.64 1se9A13 THR 29 HG23 0.12 0.04 -0.09 -0.04 1.22 1.24 1se9A13 THR 30 H 0.04 0.10 0.21 -0.55 8.28 8.08 1se9A13 THR 30 HA 0.03 0.12 0.80 -0.75 4.39 4.58 1se9A13 THR 30 HB 0.02 0.20 0.18 -0.04 4.32 4.68 1se9A13 THR 30 HG23 0.02 0.03 0.00 -0.04 1.22 1.24 1se9A13 VAL 31 H 0.01 0.95 0.30 -0.55 8.24 8.95 1se9A13 VAL 31 HA -0.03 0.04 0.29 -0.75 4.13 3.67 1se9A13 VAL 31 HB -0.02 0.10 -0.08 -0.04 2.12 2.08 1se9A13 VAL 31 HG13 -0.08 0.00 -0.31 -0.04 0.97 0.54 1se9A13 VAL 31 HG23 -0.02 0.01 -0.37 -0.04 0.95 0.53 1se9A13 SER 32 H -0.00 0.37 -0.11 -0.55 8.46 8.18 1se9A13 SER 32 HA -0.02 0.07 0.47 -0.75 4.49 4.26 1se9A13 SER 32 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1se9A13 SER 32 HB3 -0.01 0.07 0.15 -0.04 3.93 4.10 1se9A13 ALA 33 H 0.02 0.19 -0.26 -0.55 8.40 7.80 1se9A13 ALA 33 HA 0.03 0.07 0.49 -0.75 4.34 4.17 1se9A13 ALA 33 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1se9A13 LEU 34 H 0.02 0.32 -0.30 -0.55 8.37 7.86 1se9A13 LEU 34 HA 0.13 0.08 0.50 -0.75 4.35 4.31 1se9A13 LEU 34 HB2 -0.05 0.02 -0.05 -0.04 1.64 1.51 1se9A13 LEU 34 HB3 -0.04 0.16 0.18 -0.04 1.64 1.91 1se9A13 LEU 34 HG -0.04 0.02 -0.28 -0.04 1.64 1.31 1se9A13 LEU 34 HD13 -0.39 -0.00 -0.06 -0.04 0.93 0.44 1se9A13 LEU 34 HD23 -0.10 -0.01 -0.11 -0.04 0.89 0.63 1se9A13 LYS 35 H -0.03 0.60 -0.14 -0.55 8.42 8.29 1se9A13 LYS 35 HA -0.16 0.07 0.38 -0.75 4.32 3.86 1se9A13 LYS 35 HB2 -0.07 0.08 0.19 -0.04 1.87 2.04 1se9A13 LYS 35 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.68 1se9A13 LYS 35 HG2 -0.13 -0.03 -0.04 -0.04 1.46 1.22 1se9A13 LYS 35 HG3 -0.08 0.15 0.06 -0.04 1.46 1.55 1se9A13 LYS 35 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.55 1se9A13 LYS 35 HD3 -0.07 -0.13 -0.03 -0.04 1.68 1.41 1se9A13 LYS 35 HE2 -0.11 -0.07 0.15 -0.04 2.99 2.92 1se9A13 LYS 35 HE3 -0.13 0.06 0.04 -0.04 2.99 2.92 1se9A13 GLU 36 H -0.01 0.40 -0.18 -0.55 8.60 8.27 1se9A13 GLU 36 HA -0.03 0.02 0.50 -0.75 4.29 4.03 1se9A13 GLU 36 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 1se9A13 GLU 36 HB3 -0.00 0.08 0.14 -0.04 1.99 2.18 1se9A13 GLU 36 HG2 0.03 -0.08 0.05 -0.04 2.34 2.29 1se9A13 GLU 36 HG3 0.05 0.29 0.21 -0.04 2.34 2.84 1se9A13 THR 37 H 0.07 0.33 -0.46 -0.55 8.28 7.67 1se9A13 THR 37 HA 0.09 0.03 0.47 -0.75 4.39 4.23 1se9A13 THR 37 HB 0.36 0.24 0.12 -0.04 4.32 5.01 1se9A13 THR 37 HG23 0.24 -0.02 -0.07 -0.04 1.22 1.33 1se9A13 VAL 38 H -0.04 0.29 -0.31 -0.55 8.24 7.63 1se9A13 VAL 38 HA -0.10 0.00 0.34 -0.75 4.13 3.62 1se9A13 VAL 38 HB -0.26 0.20 0.11 -0.04 2.12 2.12 1se9A13 VAL 38 HG13 -0.31 -0.00 -0.11 -0.04 0.97 0.51 1se9A13 VAL 38 HG23 -0.82 0.06 -0.03 -0.04 0.95 0.12 1se9A13 ILE 39 H -0.06 0.33 -0.33 -0.55 8.25 7.64 1se9A13 ILE 39 HA -0.05 0.23 0.41 -0.75 4.18 4.01 1se9A13 ILE 39 HB -0.01 0.15 0.13 -0.04 1.89 2.12 1se9A13 ILE 39 HG12 -0.13 0.24 0.17 -0.04 1.49 1.73 1se9A13 ILE 39 HG13 -0.08 0.30 0.21 -0.04 1.21 1.60 1se9A13 ILE 39 HG23 -0.02 -0.05 -0.14 -0.04 0.93 0.68 1se9A13 ILE 39 HD13 -0.05 -0.09 0.08 -0.04 0.88 0.78 1se9A13 SER 40 H 0.05 0.28 -0.31 -0.55 8.46 7.93 1se9A13 SER 40 HA 0.06 0.05 0.47 -0.75 4.49 4.32 1se9A13 SER 40 HB2 0.05 -0.06 0.08 -0.04 3.95 3.97 1se9A13 SER 40 HB3 0.04 -0.07 0.08 -0.04 3.93 3.95 1se9A13 GLU 41 H 0.13 0.37 -0.27 -0.55 8.60 8.28 1se9A13 GLU 41 HA 0.10 0.04 0.58 -0.75 4.29 4.26 1se9A13 GLU 41 HB2 0.19 0.07 0.07 -0.04 2.09 2.38 1se9A13 GLU 41 HB3 0.17 -0.10 0.06 -0.04 1.99 2.08 1se9A13 GLU 41 HG2 0.15 0.19 -0.04 -0.04 2.34 2.60 1se9A13 GLU 41 HG3 0.28 -0.07 -0.07 -0.04 2.34 2.43 1se9A13 TRP 42 H 0.28 0.30 -0.29 -0.55 7.97 7.71 1se9A13 TRP 42 HA -0.01 0.01 0.41 -0.75 4.62 4.27 1se9A13 TRP 42 HB2 -0.05 0.22 0.10 -0.04 3.23 3.46 1se9A13 TRP 42 HB3 -0.02 -0.00 -0.00 -0.04 3.23 3.16 1se9A13 TRP 42 HD1 -0.02 0.06 -0.27 -0.04 7.22 6.95 1se9A13 TRP 42 HE1 -0.01 -0.12 -0.20 -0.04 10.20 9.82 1se9A13 TRP 42 HE3 -0.08 0.02 -0.08 -0.04 7.59 7.41 1se9A13 TRP 42 HZ2 -0.01 -0.09 -0.04 -0.04 7.44 7.26 1se9A13 TRP 42 HZ3 -0.06 -0.08 -0.09 -0.04 7.13 6.86 1se9A13 TRP 42 HH2 -0.01 -0.12 -0.08 -0.04 7.19 6.94 1se9A13 PRO 43 HA -0.06 0.01 0.39 -0.51 4.44 4.27 1se9A13 PRO 43 HB2 -0.16 -0.04 0.13 -0.04 2.28 2.17 1se9A13 PRO 43 HB3 -0.12 -0.01 0.09 -0.04 2.02 1.94 1se9A13 PRO 43 HG2 -0.47 0.01 0.08 -0.04 2.03 1.60 1se9A13 PRO 43 HG3 -0.27 0.06 0.11 -0.04 2.03 1.89 1se9A13 PRO 43 HD2 -1.51 0.07 0.15 -0.04 3.68 2.35 1se9A13 PRO 43 HD3 -0.54 0.23 0.23 -0.04 3.65 3.53 1se9A13 ARG 44 H 0.02 0.17 0.20 -0.55 8.46 8.29 1se9A13 ARG 44 HA 0.07 0.16 0.30 -0.75 4.34 4.11 1se9A13 ARG 44 HB2 0.02 -0.07 0.06 -0.04 1.90 1.87 1se9A13 ARG 44 HB3 0.03 -0.02 0.04 -0.04 1.80 1.81 1se9A13 ARG 44 HG2 0.05 0.08 0.06 -0.04 1.67 1.82 1se9A13 ARG 44 HG3 0.03 0.05 0.10 -0.04 1.67 1.81 1se9A13 ARG 44 HD2 0.02 -0.05 0.02 -0.04 3.22 3.17 1se9A13 ARG 44 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1se9A13 GLU 45 H 0.01 0.00 -0.38 -0.55 8.60 7.69 1se9A13 GLU 45 HA 0.02 0.08 0.36 -0.75 4.29 3.99 1se9A13 GLU 45 HB2 -0.00 -0.02 0.05 -0.04 2.09 2.08 1se9A13 GLU 45 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.92 1se9A13 GLU 45 HG2 0.00 0.02 -0.09 -0.04 2.34 2.23 1se9A13 GLU 45 HG3 0.00 -0.00 0.05 -0.04 2.34 2.35 1se9A13 LYS 46 H 0.04 0.36 -0.45 -0.55 8.42 7.82 1se9A13 LYS 46 HA 0.04 0.13 0.54 -0.75 4.32 4.28 1se9A13 LYS 46 HB2 0.07 0.14 0.11 -0.04 1.87 2.14 1se9A13 LYS 46 HB3 0.14 -0.06 0.02 -0.04 1.79 1.85 1se9A13 LYS 46 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1se9A13 LYS 46 HG3 0.02 0.05 -0.06 -0.04 1.46 1.43 1se9A13 LYS 46 HD2 -0.01 -0.08 -0.31 -0.04 1.69 1.26 1se9A13 LYS 46 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 1se9A13 LYS 46 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1se9A13 LYS 46 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.90 1se9A13 GLU 47 H 0.04 0.41 0.17 -0.55 8.60 8.67 1se9A13 GLU 47 HA 0.06 0.14 0.93 -0.75 4.29 4.66 1se9A13 GLU 47 HB2 0.03 0.02 0.10 -0.04 2.09 2.20 1se9A13 GLU 47 HB3 0.02 -0.06 0.11 -0.04 1.99 2.03 1se9A13 GLU 47 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 1se9A13 GLU 47 HG3 0.03 0.14 -0.03 -0.04 2.34 2.44 1se9A13 ASN 48 H 0.03 0.12 0.18 -0.55 8.53 8.32 1se9A13 ASN 48 HA 0.01 -0.09 0.33 -0.75 4.76 4.26 1se9A13 ASN 48 HB2 0.03 0.28 0.22 -0.04 2.88 3.36 1se9A13 ASN 48 HB3 0.02 0.04 0.17 -0.04 2.79 2.98 1se9A13 ASN 48 HD21 0.02 0.08 -0.38 -0.04 7.03 6.71 1se9A13 ASN 48 HD22 0.01 0.05 -0.04 -0.04 7.74 7.72 1se9A13 GLY 49 H 0.08 0.11 -0.39 -0.55 8.43 7.69 1se9A13 GLY 49 HA2 0.10 0.22 0.78 -0.51 4.01 4.60 1se9A13 GLY 49 HA3 0.22 0.09 0.16 -0.51 4.01 3.97 1se9A13 PRO 50 HA -0.25 0.09 0.32 -0.51 4.44 4.08 1se9A13 PRO 50 HB2 -0.88 0.00 0.13 -0.04 2.28 1.49 1se9A13 PRO 50 HB3 -0.32 0.12 0.03 -0.04 2.02 1.82 1se9A13 PRO 50 HG2 0.31 -0.04 -0.00 -0.04 2.03 2.27 1se9A13 PRO 50 HG3 0.04 0.12 -0.15 -0.04 2.03 2.00 1se9A13 PRO 50 HD2 0.70 0.11 0.05 -0.04 3.68 4.50 1se9A13 PRO 50 HD3 0.20 0.13 0.15 -0.04 3.65 4.09 1se9A13 LYS 51 H -0.22 0.62 0.07 -0.55 8.42 8.33 1se9A13 LYS 51 HA -0.66 0.18 0.52 -0.75 4.32 3.60 1se9A13 LYS 51 HB2 -0.06 -0.12 0.14 -0.04 1.87 1.79 1se9A13 LYS 51 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1se9A13 LYS 51 HG2 0.39 0.08 -0.16 -0.04 1.46 1.72 1se9A13 LYS 51 HG3 0.22 -0.04 -0.15 -0.04 1.46 1.45 1se9A13 LYS 51 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.64 1se9A13 LYS 51 HD3 0.15 0.18 -0.15 -0.04 1.68 1.83 1se9A13 LYS 51 HE2 0.07 -0.06 0.20 -0.04 2.99 3.15 1se9A13 LYS 51 HE3 0.02 -0.09 0.07 -0.04 2.99 2.94 1se9A13 THR 52 H -0.19 0.06 0.08 -0.55 8.28 7.69 1se9A13 THR 52 HA -0.12 0.18 0.33 -0.75 4.39 4.02 1se9A13 THR 52 HB -0.08 -0.10 0.12 -0.04 4.32 4.23 1se9A13 THR 52 HG23 -0.05 0.03 0.04 -0.04 1.22 1.20 1se9A13 VAL 53 H -0.10 0.15 0.16 -0.55 8.24 7.90 1se9A13 VAL 53 HA -0.14 0.17 0.28 -0.75 4.13 3.68 1se9A13 VAL 53 HB -0.07 0.05 0.05 -0.04 2.12 2.11 1se9A13 VAL 53 HG13 -0.05 -0.00 0.01 -0.04 0.97 0.89 1se9A13 VAL 53 HG23 -0.06 0.00 0.01 -0.04 0.95 0.86 1se9A13 LYS 54 H -0.09 -0.02 -0.37 -0.55 8.42 7.38 1se9A13 LYS 54 HA -0.07 0.09 0.37 -0.75 4.32 3.96 1se9A13 LYS 54 HB2 -0.07 -0.04 -0.01 -0.04 1.87 1.72 1se9A13 LYS 54 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.74 1se9A13 LYS 54 HG2 -0.04 0.04 0.00 -0.04 1.46 1.41 1se9A13 LYS 54 HG3 -0.05 -0.10 0.02 -0.04 1.46 1.28 1se9A13 LYS 54 HD2 -0.03 0.01 -0.00 -0.04 1.69 1.62 1se9A13 LYS 54 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1se9A13 LYS 54 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1se9A13 LYS 54 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1se9A13 GLU 55 H -0.15 0.28 -0.36 -0.55 8.60 7.83 1se9A13 GLU 55 HA -0.10 0.11 0.29 -0.75 4.29 3.83 1se9A13 GLU 55 HB2 -0.21 -0.00 -0.06 -0.04 2.09 1.78 1se9A13 GLU 55 HB3 -0.12 0.28 0.06 -0.04 1.99 2.17 1se9A13 GLU 55 HG2 -0.10 -0.17 -0.07 -0.04 2.34 1.95 1se9A13 GLU 55 HG3 -0.09 0.01 -0.04 -0.04 2.34 2.18 1se9A13 VAL 56 H -0.21 0.16 -0.28 -0.55 8.24 7.36 1se9A13 VAL 56 HA -0.27 0.13 0.76 -0.75 4.13 4.00 1se9A13 VAL 56 HB -0.27 -0.05 -0.02 -0.04 2.12 1.74 1se9A13 VAL 56 HG13 -0.32 -0.03 -0.23 -0.04 0.97 0.35 1se9A13 VAL 56 HG23 -0.62 0.08 -0.25 -0.04 0.95 0.13 1se9A13 LYS 57 H -0.11 0.36 0.22 -0.55 8.42 8.33 1se9A13 LYS 57 HA -0.08 0.18 0.94 -0.75 4.32 4.61 1se9A13 LYS 57 HB2 -0.03 -0.03 0.19 -0.04 1.87 1.96 1se9A13 LYS 57 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 1se9A13 LYS 57 HG2 -0.05 0.04 -0.14 -0.04 1.46 1.27 1se9A13 LYS 57 HG3 -0.06 0.10 -0.28 -0.04 1.46 1.18 1se9A13 LYS 57 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.49 1se9A13 LYS 57 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.50 1se9A13 LYS 57 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 1se9A13 LYS 57 HE3 -0.03 0.05 -0.11 -0.04 2.99 2.86 1se9A13 LEU 58 H -0.08 0.24 0.10 -0.55 8.37 8.08 1se9A13 LEU 58 HA -0.00 0.22 0.81 -0.75 4.35 4.62 1se9A13 LEU 58 HB2 -0.10 0.01 0.12 -0.04 1.64 1.62 1se9A13 LEU 58 HB3 -0.05 0.00 -0.10 -0.04 1.64 1.45 1se9A13 LEU 58 HG -0.04 -0.02 -0.14 -0.04 1.64 1.40 1se9A13 LEU 58 HD13 -0.03 0.02 -0.21 -0.04 0.93 0.66 1se9A13 LEU 58 HD23 -0.15 -0.02 -0.26 -0.04 0.89 0.42 1se9A13 ILE 59 H 0.03 0.74 0.25 -0.55 8.25 8.72 1se9A13 ILE 59 HA -0.04 0.25 0.82 -0.75 4.18 4.46 1se9A13 ILE 59 HB 0.11 0.10 0.12 -0.04 1.89 2.18 1se9A13 ILE 59 HG12 0.04 0.01 -0.17 -0.04 1.49 1.32 1se9A13 ILE 59 HG13 0.02 -0.04 -0.30 -0.04 1.21 0.85 1se9A13 ILE 59 HG23 0.11 -0.03 -0.35 -0.04 0.93 0.62 1se9A13 ILE 59 HD13 0.01 -0.01 -0.45 -0.04 0.88 0.39 1se9A13 SER 60 H -0.07 0.89 0.28 -0.55 8.46 9.01 1se9A13 SER 60 HA -0.02 0.17 0.99 -0.75 4.49 4.87 1se9A13 SER 60 HB2 -0.12 -0.03 -0.13 -0.04 3.95 3.62 1se9A13 SER 60 HB3 -0.14 0.04 0.07 -0.04 3.93 3.87 1se9A13 ALA 61 H 0.06 0.24 0.17 -0.55 8.40 8.32 1se9A13 ALA 61 HA 0.07 0.05 0.33 -0.75 4.34 4.05 1se9A13 ALA 61 HB3 0.11 0.08 0.06 -0.04 1.41 1.61 1se9A13 GLY 62 H 0.11 -0.01 -0.55 -0.55 8.43 7.44 1se9A13 GLY 62 HA2 0.08 -0.01 0.19 -0.51 4.01 3.75 1se9A13 GLY 62 HA3 0.06 0.19 0.73 -0.51 4.01 4.48 1se9A13 LYS 63 H 0.11 0.38 -0.25 -0.55 8.42 8.11 1se9A13 LYS 63 HA 0.07 0.16 0.95 -0.75 4.32 4.74 1se9A13 LYS 63 HB2 0.11 0.04 -0.23 -0.04 1.87 1.74 1se9A13 LYS 63 HB3 0.30 0.09 -0.00 -0.04 1.79 2.14 1se9A13 LYS 63 HG2 0.20 0.16 -0.13 -0.04 1.46 1.65 1se9A13 LYS 63 HG3 0.09 -0.05 0.06 -0.04 1.46 1.52 1se9A13 LYS 63 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 1se9A13 LYS 63 HD3 0.13 0.01 -0.06 -0.04 1.68 1.72 1se9A13 LYS 63 HE2 0.06 -0.02 0.01 -0.04 2.99 2.99 1se9A13 LYS 63 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 1se9A13 VAL 64 H 0.04 0.13 0.14 -0.55 8.24 8.00 1se9A13 VAL 64 HA -0.06 0.30 0.87 -0.75 4.13 4.49 1se9A13 VAL 64 HB -0.01 -0.02 0.01 -0.04 2.12 2.06 1se9A13 VAL 64 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1se9A13 VAL 64 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.78 1se9A13 LEU 65 H -0.21 0.59 0.34 -0.55 8.37 8.54 1se9A13 LEU 65 HA -0.13 0.14 1.05 -0.75 4.35 4.66 1se9A13 LEU 65 HB2 -0.31 0.00 -0.06 -0.04 1.64 1.23 1se9A13 LEU 65 HB3 -1.61 0.06 -0.00 -0.04 1.64 0.04 1se9A13 LEU 65 HG -0.24 -0.04 0.05 -0.04 1.64 1.37 1se9A13 LEU 65 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.49 1se9A13 LEU 65 HD23 -0.43 0.05 -0.10 -0.04 0.89 0.38 1se9A13 GLU 66 H 0.03 0.17 0.16 -0.55 8.60 8.42 1se9A13 GLU 66 HA -0.03 0.17 0.56 -0.75 4.29 4.24 1se9A13 GLU 66 HB2 0.02 0.13 0.07 -0.04 2.09 2.27 1se9A13 GLU 66 HB3 0.04 -0.02 0.09 -0.04 1.99 2.06 1se9A13 GLU 66 HG2 0.00 -0.38 -0.03 -0.04 2.34 1.89 1se9A13 GLU 66 HG3 -0.00 0.09 0.09 -0.04 2.34 2.46 1se9A13 ASN 67 H -0.02 0.24 0.16 -0.55 8.53 8.36 1se9A13 ASN 67 HA -0.02 0.00 0.18 -0.75 4.76 4.16 1se9A13 ASN 67 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 1se9A13 ASN 67 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 1se9A13 ASN 67 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 1se9A13 ASN 67 HD22 -0.04 0.08 -0.01 -0.04 7.74 7.72 1se9A13 SER 68 H 0.01 0.04 -0.39 -0.55 8.46 7.57 1se9A13 SER 68 HA 0.01 0.09 0.44 -0.75 4.49 4.27 1se9A13 SER 68 HB2 0.02 0.01 -0.01 -0.04 3.95 3.92 1se9A13 SER 68 HB3 0.01 0.04 0.11 -0.04 3.93 4.05 1se9A13 LYS 69 H 0.03 0.42 -0.34 -0.55 8.42 7.97 1se9A13 LYS 69 HA 0.05 0.19 0.83 -0.75 4.32 4.63 1se9A13 LYS 69 HB2 0.12 0.12 0.10 -0.04 1.87 2.17 1se9A13 LYS 69 HB3 0.16 0.01 0.16 -0.04 1.79 2.07 1se9A13 LYS 69 HG2 0.06 0.05 -0.04 -0.04 1.46 1.50 1se9A13 LYS 69 HG3 0.07 -0.13 -0.07 -0.04 1.46 1.28 1se9A13 LYS 69 HD2 0.26 -0.12 0.08 -0.04 1.69 1.88 1se9A13 LYS 69 HD3 0.18 0.07 0.02 -0.04 1.68 1.91 1se9A13 LYS 69 HE2 0.07 -0.06 0.01 -0.04 2.99 2.97 1se9A13 LYS 69 HE3 0.10 0.07 0.02 -0.04 2.99 3.13 1se9A13 THR 70 H 0.07 0.14 0.19 -0.55 8.28 8.13 1se9A13 THR 70 HA 0.04 0.11 0.98 -0.75 4.39 4.76 1se9A13 THR 70 HB 0.04 -0.13 0.05 -0.04 4.32 4.24 1se9A13 THR 70 HG23 0.03 0.04 -0.10 -0.04 1.22 1.15 1se9A13 VAL 71 H 0.04 0.76 0.24 -0.55 8.24 8.73 1se9A13 VAL 71 HA 0.04 0.07 0.47 -0.75 4.13 3.95 1se9A13 VAL 71 HB 0.04 0.07 0.15 -0.04 2.12 2.33 1se9A13 VAL 71 HG13 -0.02 -0.00 -0.13 -0.04 0.97 0.78 1se9A13 VAL 71 HG23 -0.02 0.05 -0.15 -0.04 0.95 0.79 1se9A13 LYS 72 H 0.04 0.47 0.08 -0.55 8.42 8.46 1se9A13 LYS 72 HA 0.03 0.04 0.34 -0.75 4.32 3.98 1se9A13 LYS 72 HB2 0.03 0.07 -0.01 -0.04 1.87 1.93 1se9A13 LYS 72 HB3 0.03 -0.04 -0.03 -0.04 1.79 1.70 1se9A13 LYS 72 HG2 0.01 0.07 -0.17 -0.04 1.46 1.33 1se9A13 LYS 72 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.41 1se9A13 LYS 72 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 1se9A13 LYS 72 HD3 0.01 0.01 -0.09 -0.04 1.68 1.57 1se9A13 LYS 72 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1se9A13 LYS 72 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1se9A13 ASP 73 H 0.06 0.04 -0.54 -0.55 8.40 7.41 1se9A13 ASP 73 HA -0.04 0.04 0.32 -0.75 4.63 4.19 1se9A13 ASP 73 HB2 0.16 0.29 0.11 -0.04 2.71 3.22 1se9A13 ASP 73 HB3 -0.10 0.03 -0.03 -0.04 2.70 2.56 1se9A13 TYR 74 H 0.21 0.25 -0.36 -0.55 8.29 7.84 1se9A13 TYR 74 HA -0.01 0.20 0.83 -0.75 4.56 4.83 1se9A13 TYR 74 HB2 -0.02 0.03 0.04 -0.04 3.06 3.07 1se9A13 TYR 74 HB3 -0.02 -0.07 0.02 -0.04 2.98 2.87 1se9A13 TYR 74 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.07 1se9A13 TYR 74 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 1se9A13 ARG 75 H 0.06 0.15 -0.21 -0.55 8.46 7.91 1se9A13 ARG 75 HA 0.03 0.03 0.67 -0.75 4.34 4.31 1se9A13 ARG 75 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 1se9A13 ARG 75 HB3 0.02 0.13 -0.01 -0.04 1.80 1.91 1se9A13 ARG 75 HG2 0.02 -0.09 -0.01 -0.04 1.67 1.56 1se9A13 ARG 75 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1se9A13 ARG 75 HD2 0.03 -0.02 -0.18 -0.04 3.22 3.02 1se9A13 ARG 75 HD3 0.03 -0.03 -0.19 -0.04 3.22 2.98 1se9A13 SER 76 H 0.01 0.01 0.12 -0.55 8.46 8.05 1se9A13 SER 76 HA -0.01 0.15 0.47 -0.75 4.49 4.35 1se9A13 SER 76 HB2 0.00 -0.02 0.11 -0.04 3.95 4.00 1se9A13 SER 76 HB3 0.00 -0.05 0.10 -0.04 3.93 3.94 1se9A13 PRO 77 HA -0.01 0.08 0.33 -0.51 4.44 4.33 1se9A13 PRO 77 HB2 -0.01 -0.00 -0.16 -0.04 2.28 2.08 1se9A13 PRO 77 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 1se9A13 PRO 77 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 1se9A13 PRO 77 HG3 -0.02 0.09 0.06 -0.04 2.03 2.12 1se9A13 PRO 77 HD2 -0.01 0.05 0.14 -0.04 3.68 3.82 1se9A13 PRO 77 HD3 -0.02 0.25 0.19 -0.04 3.65 4.03 1se9A13 VAL 78 H -0.00 0.13 0.05 -0.55 8.24 7.87 1se9A13 VAL 78 HA 0.00 0.13 0.52 -0.75 4.13 4.04 1se9A13 VAL 78 HB 0.00 -0.00 0.24 -0.04 2.12 2.32 1se9A13 VAL 78 HG13 0.01 0.01 0.02 -0.04 0.97 0.96 1se9A13 VAL 78 HG23 0.01 0.00 0.05 -0.04 0.95 0.96 1se9A13 SER 79 H 0.00 0.73 0.35 -0.55 8.46 9.00 1se9A13 SER 79 HA 0.00 0.06 0.25 -0.75 4.49 4.04 1se9A13 SER 79 HB2 -0.00 0.08 -0.15 -0.04 3.95 3.84 1se9A13 SER 79 HB3 -0.00 0.02 -0.13 -0.04 3.93 3.78 1se9A13 ASN 80 H 0.00 0.20 0.25 -0.55 8.53 8.43 1se9A13 ASN 80 HA 0.00 0.13 0.78 -0.75 4.76 4.92 1se9A13 ASN 80 HB2 0.00 0.03 -0.14 -0.04 2.88 2.73 1se9A13 ASN 80 HB3 0.01 0.09 -0.01 -0.04 2.79 2.84 1se9A13 ASN 80 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1se9A13 ASN 80 HD22 0.01 -0.04 0.04 -0.04 7.74 7.70 1se9A13 LEU 81 H 0.01 0.12 0.11 -0.55 8.37 8.07 1se9A13 LEU 81 HA 0.01 0.07 0.39 -0.75 4.35 4.06 1se9A13 LEU 81 HB2 0.01 -0.01 -0.09 -0.04 1.64 1.51 1se9A13 LEU 81 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1se9A13 LEU 81 HG 0.00 -0.02 0.09 -0.04 1.64 1.67 1se9A13 LEU 81 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1se9A13 LEU 81 HD23 0.00 0.01 -0.04 -0.04 0.89 0.82 1se9A13 ALA 82 H 0.01 0.15 0.07 -0.55 8.40 8.09 1se9A13 ALA 82 HA 0.02 0.17 0.62 -0.75 4.34 4.39 1se9A13 ALA 82 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1se9A13 GLY 83 H 0.02 0.48 -0.09 -0.55 8.43 8.29 1se9A13 GLY 83 HA2 0.03 0.08 0.19 -0.51 4.01 3.80 1se9A13 GLY 83 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 1se9A13 ALA 84 H 0.02 0.13 0.12 -0.55 8.40 8.12 1se9A13 ALA 84 HA 0.01 0.12 0.78 -0.75 4.34 4.49 1se9A13 ALA 84 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 1se9A13 VAL 85 H 0.00 0.16 0.22 -0.55 8.24 8.07 1se9A13 VAL 85 HA 0.00 0.37 0.82 -0.75 4.13 4.57 1se9A13 VAL 85 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 1se9A13 VAL 85 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.71 1se9A13 VAL 85 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 1se9A13 THR 86 H -0.04 0.69 0.41 -0.55 8.28 8.79 1se9A13 THR 86 HA -0.05 0.16 0.99 -0.75 4.39 4.74 1se9A13 THR 86 HB -0.09 -0.03 0.10 -0.04 4.32 4.25 1se9A13 THR 86 HG23 -0.06 0.00 -0.17 -0.04 1.22 0.95 1se9A13 THR 87 H -0.09 0.19 0.15 -0.55 8.28 7.99 1se9A13 THR 87 HA -0.15 0.26 1.10 -0.75 4.39 4.85 1se9A13 THR 87 HB -0.13 -0.03 0.16 -0.04 4.32 4.28 1se9A13 THR 87 HG23 -0.12 0.01 -0.16 -0.04 1.22 0.90 1se9A13 MET 88 H -0.17 0.75 0.36 -0.55 8.47 8.87 1se9A13 MET 88 HA -0.20 0.27 1.17 -0.75 4.52 5.01 1se9A13 MET 88 HB2 0.08 -0.01 0.02 -0.04 2.15 2.20 1se9A13 MET 88 HB3 0.02 -0.04 -0.10 -0.04 2.03 1.87 1se9A13 MET 88 HG2 -0.10 0.02 -0.19 -0.04 2.63 2.31 1se9A13 MET 88 HG3 -0.15 -0.01 -0.30 -0.04 2.56 2.06 1se9A13 MET 88 HE3 -0.13 0.00 -0.12 -0.04 2.10 1.81 1se9A13 HIS 89 H -0.08 0.76 0.38 -0.55 8.41 8.92 1se9A13 HIS 89 HA 0.07 0.33 0.89 -0.75 4.63 5.17 1se9A13 HIS 89 HB2 0.02 -0.07 0.16 -0.04 3.26 3.34 1se9A13 HIS 89 HB3 0.04 0.03 -0.01 -0.04 3.20 3.21 1se9A13 HIS 89 HD2 0.03 0.08 -0.10 -0.04 6.97 6.94 1se9A13 HIS 89 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 1se9A13 VAL 90 H 0.18 0.76 0.23 -0.55 8.24 8.87 1se9A13 VAL 90 HA 0.07 0.39 0.98 -0.75 4.13 4.82 1se9A13 VAL 90 HB 0.23 -0.13 -0.06 -0.04 2.12 2.12 1se9A13 VAL 90 HG13 0.08 0.01 -0.21 -0.04 0.97 0.82 1se9A13 VAL 90 HG23 0.20 0.02 -0.21 -0.04 0.95 0.91 1se9A13 ILE 91 H 0.03 0.61 0.32 -0.55 8.25 8.66 1se9A13 ILE 91 HA 0.05 0.04 0.90 -0.75 4.18 4.42 1se9A13 ILE 91 HB 0.00 0.01 0.15 -0.04 1.89 2.02 1se9A13 ILE 91 HG12 0.04 0.04 -0.19 -0.04 1.49 1.34 1se9A13 ILE 91 HG13 0.02 0.00 -0.08 -0.04 1.21 1.11 1se9A13 ILE 91 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 1se9A13 ILE 91 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1se9A13 ILE 92 H 0.05 0.12 0.18 -0.55 8.25 8.05 1se9A13 ILE 92 HA 0.04 0.14 0.50 -0.75 4.18 4.11 1se9A13 ILE 92 HB 0.07 -0.02 0.19 -0.04 1.89 2.09 1se9A13 ILE 92 HG12 0.13 -0.08 0.07 -0.04 1.49 1.56 1se9A13 ILE 92 HG13 0.14 0.00 0.03 -0.04 1.21 1.34 1se9A13 ILE 92 HG23 0.11 0.01 -0.15 -0.04 0.93 0.85 1se9A13 ILE 92 HD13 0.36 0.02 -0.12 -0.04 0.88 1.11 1se9A13 GLN 93 H -0.05 0.39 0.25 -0.55 8.47 8.52 1se9A13 GLN 93 HA -0.01 0.12 0.92 -0.75 4.36 4.64 1se9A13 GLN 93 HB2 -0.03 -0.04 -0.05 -0.04 2.15 1.98 1se9A13 GLN 93 HB3 -0.07 0.31 0.25 -0.04 2.02 2.47 1se9A13 GLN 93 HG2 -0.04 -0.03 -0.27 -0.04 2.40 2.02 1se9A13 GLN 93 HG3 -0.02 -0.02 -0.02 -0.04 2.39 2.29 1se9A13 GLN 93 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1se9A13 GLN 93 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.54 1se9A13 ALA 94 H 0.00 0.15 0.00 -0.55 8.40 8.01 1se9A13 ALA 94 HA 0.01 0.13 0.65 -0.75 4.34 4.37 1se9A13 ALA 94 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1se9A13 PRO 95 HA -0.02 -0.04 0.23 -0.51 4.44 4.09 1se9A13 PRO 95 HB2 -0.01 0.02 -0.22 -0.04 2.28 2.03 1se9A13 PRO 95 HB3 -0.02 -0.07 -0.10 -0.04 2.02 1.78 1se9A13 PRO 95 HG2 -0.01 -0.02 -0.32 -0.04 2.03 1.63 1se9A13 PRO 95 HG3 -0.05 -0.05 -0.08 -0.04 2.03 1.81 1se9A13 PRO 95 HD2 0.01 0.36 -0.02 -0.04 3.68 3.99 1se9A13 PRO 95 HD3 -0.04 0.28 0.02 -0.04 3.65 3.87 1se9A13 VAL 96 H -0.01 0.05 0.08 -0.55 8.24 7.81 1se9A13 VAL 96 HA -0.00 0.17 0.53 -0.75 4.13 4.07 1se9A13 VAL 96 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 1se9A13 VAL 96 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.88 1se9A13 VAL 96 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 1se9A13 THR 97 H -0.01 0.07 -0.06 -0.55 8.28 7.73 1se9A13 THR 97 HA 0.00 0.16 0.48 -0.75 4.39 4.28 1se9A13 THR 97 HB -0.00 0.16 -0.15 -0.04 4.32 4.28 1se9A13 THR 97 HG23 -0.00 -0.02 0.00 -0.04 1.22 1.16 1se9A13 GLU 98 H 0.00 0.26 -0.04 -0.55 8.60 8.27 1se9A13 GLU 98 HA -0.01 0.11 0.86 -0.75 4.29 4.50 1se9A13 GLU 98 HB2 -0.00 0.03 0.10 -0.04 2.09 2.17 1se9A13 GLU 98 HB3 0.01 0.02 0.25 -0.04 1.99 2.22 1se9A13 GLU 98 HG2 0.00 0.03 -0.05 -0.04 2.34 2.28 1se9A13 GLU 98 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 1se9A13 LYS 99 H -0.01 0.35 -0.18 -0.55 8.42 8.03 1se9A13 LYS 99 HA -0.00 0.02 0.45 -0.75 4.32 4.03 1se9A13 LYS 99 HB2 0.00 0.14 -0.43 -0.04 1.87 1.54 1se9A13 LYS 99 HB3 -0.00 0.02 -0.09 -0.04 1.79 1.67 1se9A13 LYS 99 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1se9A13 LYS 99 HG3 0.00 0.01 -0.05 -0.04 1.46 1.38 1se9A13 LYS 99 HD2 -0.00 -0.00 -0.15 -0.04 1.69 1.50 1se9A13 LYS 99 HD3 -0.00 -0.10 -0.34 -0.04 1.68 1.20 1se9A13 LYS 99 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1se9A13 LYS 99 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1se9A13 GLU 100 H -0.00 0.14 0.07 -0.55 8.60 8.25 1se9A13 GLU 100 HA -0.01 0.10 0.45 -0.75 4.29 4.08 1se9A13 GLU 100 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.14 1se9A13 GLU 100 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1se9A13 GLU 100 HG2 -0.01 0.04 0.04 -0.04 2.34 2.36 1se9A13 GLU 100 HG3 -0.01 0.00 0.04 -0.04 2.34 2.34 1se9A13 LYS 101 H -0.00 0.09 -0.06 -0.55 8.42 7.90 1se9A13 LYS 101 HA -0.00 0.26 0.55 -0.75 4.32 4.38 1se9A13 LYS 101 HB2 -0.00 -0.00 0.06 -0.04 1.87 1.89 1se9A13 LYS 101 HB3 -0.00 0.05 0.04 -0.04 1.79 1.84 1se9A13 LYS 101 HG2 -0.00 0.07 -0.10 -0.04 1.46 1.38 1se9A13 LYS 101 HG3 -0.00 -0.09 -0.05 -0.04 1.46 1.27 1se9A13 LYS 101 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1se9A13 LYS 101 HD3 -0.00 0.03 -0.00 -0.04 1.68 1.66 1se9A13 LYS 101 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1se9A13 LYS 101 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91