============================================================================= 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 8.139 -1.236 -4.974 -99.200 -91.000 PHE 12 1.000 11.511 -12.624 13.263 -99.200 -91.000 PHE 25 1.000 10.909 -8.663 9.175 -99.200 -91.000 TRP 42 1.040 5.767 -17.027 21.211 -99.200 -91.000 TRP6 42 1.020 7.315 -18.485 20.205 -99.200 -91.000 TYR 74 0.840 23.106 -5.762 14.442 -99.200 -91.000 HIS 89 0.900 20.901 -18.008 15.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1se9A2 GLU 1 H -0.06 0.00 0.06 -0.55 8.60 8.06 1se9A2 GLU 1 HA -0.05 -0.09 0.24 -0.75 4.29 3.64 1se9A2 GLU 1 HB2 -0.03 0.00 0.07 -0.04 2.09 2.08 1se9A2 GLU 1 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.03 1se9A2 GLU 1 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.26 1se9A2 GLU 1 HG3 -0.02 0.00 -0.01 -0.04 2.34 2.27 1se9A2 ALA 2 H -0.06 0.30 0.18 -0.55 8.40 8.28 1se9A2 ALA 2 HA -0.04 0.07 0.33 -0.75 4.34 3.95 1se9A2 ALA 2 HB3 -0.05 0.05 -0.08 -0.04 1.41 1.29 1se9A2 GLU 3 H -0.03 0.18 0.04 -0.55 8.60 8.24 1se9A2 GLU 3 HA -0.13 0.17 0.76 -0.75 4.29 4.34 1se9A2 GLU 3 HB2 0.01 -0.02 0.19 -0.04 2.09 2.24 1se9A2 GLU 3 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 1se9A2 GLU 3 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.34 1se9A2 GLU 3 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 1se9A2 VAL 4 H -0.19 0.42 0.04 -0.55 8.24 7.95 1se9A2 VAL 4 HA -0.10 -0.01 0.50 -0.75 4.13 3.77 1se9A2 VAL 4 HB -0.12 0.05 0.08 -0.04 2.12 2.09 1se9A2 VAL 4 HG13 -0.04 0.00 -0.24 -0.04 0.97 0.65 1se9A2 VAL 4 HG23 -0.08 0.06 -0.15 -0.04 0.95 0.73 1se9A2 HIS 5 H -0.02 0.06 0.07 -0.55 8.41 7.98 1se9A2 HIS 5 HA -0.00 0.20 0.65 -0.75 4.63 4.73 1se9A2 HIS 5 HB2 0.00 -0.05 0.05 -0.04 3.26 3.23 1se9A2 HIS 5 HB3 0.00 0.02 0.01 -0.04 3.20 3.18 1se9A2 HIS 5 HD2 -0.00 0.00 0.04 -0.04 6.97 6.96 1se9A2 HIS 5 HE1 -0.00 -0.02 -0.09 -0.04 7.75 7.59 1se9A2 ASN 6 H 0.10 0.13 0.05 -0.55 8.53 8.27 1se9A2 ASN 6 HA 0.04 0.17 0.62 -0.75 4.76 4.83 1se9A2 ASN 6 HB2 0.03 -0.03 0.06 -0.04 2.88 2.90 1se9A2 ASN 6 HB3 0.05 0.13 -0.05 -0.04 2.79 2.88 1se9A2 ASN 6 HD21 0.06 0.02 -0.18 -0.04 7.03 6.89 1se9A2 ASN 6 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 1se9A2 GLN 7 H 0.02 0.43 0.10 -0.55 8.47 8.47 1se9A2 GLN 7 HA 0.04 0.05 0.43 -0.75 4.36 4.12 1se9A2 GLN 7 HB2 0.05 0.15 -0.60 -0.04 2.15 1.70 1se9A2 GLN 7 HB3 0.04 0.05 -0.01 -0.04 2.02 2.05 1se9A2 GLN 7 HG2 -0.00 -0.21 -0.27 -0.04 2.40 1.88 1se9A2 GLN 7 HG3 -0.01 0.03 -0.35 -0.04 2.39 2.03 1se9A2 GLN 7 HE21 -0.00 -0.04 -0.18 -0.04 6.97 6.71 1se9A2 GLN 7 HE22 -0.02 -0.00 -0.28 -0.04 7.69 7.34 1se9A2 LEU 8 H 0.07 0.40 0.29 -0.55 8.37 8.59 1se9A2 LEU 8 HA 0.03 0.14 0.55 -0.75 4.35 4.32 1se9A2 LEU 8 HB2 0.04 -0.00 0.13 -0.04 1.64 1.77 1se9A2 LEU 8 HB3 0.02 0.12 0.00 -0.04 1.64 1.74 1se9A2 LEU 8 HG 0.02 0.11 0.05 -0.04 1.64 1.78 1se9A2 LEU 8 HD13 0.03 -0.07 -0.01 -0.04 0.93 0.84 1se9A2 LEU 8 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1se9A2 GLU 9 H 0.03 0.22 0.24 -0.55 8.60 8.55 1se9A2 GLU 9 HA 0.11 0.31 0.79 -0.75 4.29 4.75 1se9A2 GLU 9 HB2 0.01 -0.03 0.11 -0.04 2.09 2.15 1se9A2 GLU 9 HB3 0.02 0.02 -0.19 -0.04 1.99 1.80 1se9A2 GLU 9 HG2 0.00 -0.04 -0.27 -0.04 2.34 1.99 1se9A2 GLU 9 HG3 0.01 0.01 0.00 -0.04 2.34 2.33 1se9A2 ILE 10 H 0.28 0.74 0.47 -0.55 8.25 9.19 1se9A2 ILE 10 HA -0.12 0.31 1.12 -0.75 4.18 4.74 1se9A2 ILE 10 HB -0.61 -0.00 0.09 -0.04 1.89 1.32 1se9A2 ILE 10 HG12 -0.16 -0.00 -0.17 -0.04 1.49 1.11 1se9A2 ILE 10 HG13 0.00 0.07 -0.22 -0.04 1.21 1.02 1se9A2 ILE 10 HG23 -0.60 -0.01 -0.16 -0.04 0.93 0.12 1se9A2 ILE 10 HD13 -0.52 -0.02 -0.10 -0.04 0.88 0.20 1se9A2 LYS 11 H -0.18 0.86 0.44 -0.55 8.42 8.98 1se9A2 LYS 11 HA -0.14 0.25 0.84 -0.75 4.32 4.51 1se9A2 LYS 11 HB2 -0.01 0.34 0.06 -0.04 1.87 2.22 1se9A2 LYS 11 HB3 -0.03 -0.09 -0.04 -0.04 1.79 1.59 1se9A2 LYS 11 HG2 -0.07 0.03 -0.13 -0.04 1.46 1.25 1se9A2 LYS 11 HG3 -0.08 -0.08 -0.14 -0.04 1.46 1.12 1se9A2 LYS 11 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.51 1se9A2 LYS 11 HD3 -0.03 -0.04 -0.14 -0.04 1.68 1.43 1se9A2 LYS 11 HE2 -0.01 -0.02 -0.19 -0.04 2.99 2.72 1se9A2 LYS 11 HE3 0.01 0.16 -0.15 -0.04 2.99 2.97 1se9A2 PHE 12 H 0.11 0.34 0.15 -0.55 8.34 8.39 1se9A2 PHE 12 HA -0.05 0.23 0.87 -0.75 4.62 4.92 1se9A2 PHE 12 HB2 0.05 -0.03 0.12 -0.04 3.15 3.25 1se9A2 PHE 12 HB3 -0.00 -0.00 -0.03 -0.04 3.06 2.98 1se9A2 PHE 12 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 1se9A2 PHE 12 HE2 0.08 -0.00 -0.15 -0.04 7.38 7.27 1se9A2 PHE 12 HZ -0.00 0.08 -0.03 -0.04 7.32 7.33 1se9A2 ARG 13 H 0.02 0.79 0.41 -0.55 8.46 9.14 1se9A2 ARG 13 HA 0.06 0.16 1.25 -0.75 4.34 5.05 1se9A2 ARG 13 HB2 -0.09 -0.03 -0.10 -0.04 1.90 1.63 1se9A2 ARG 13 HB3 -0.26 -0.03 0.05 -0.04 1.80 1.52 1se9A2 ARG 13 HG2 0.02 0.13 -0.21 -0.04 1.67 1.57 1se9A2 ARG 13 HG3 0.01 0.05 -0.17 -0.04 1.67 1.52 1se9A2 ARG 13 HD2 -0.05 -0.03 -0.12 -0.04 3.22 2.98 1se9A2 ARG 13 HD3 -0.13 -0.05 -0.10 -0.04 3.22 2.91 1se9A2 LEU 14 H 0.09 0.69 0.34 -0.55 8.37 8.94 1se9A2 LEU 14 HA 0.03 0.18 0.61 -0.75 4.35 4.41 1se9A2 LEU 14 HB2 0.13 -0.06 0.11 -0.04 1.64 1.78 1se9A2 LEU 14 HB3 0.07 -0.12 0.15 -0.04 1.64 1.71 1se9A2 LEU 14 HG 0.36 0.03 -0.04 -0.04 1.64 1.95 1se9A2 LEU 14 HD13 -0.11 0.00 -0.11 -0.04 0.93 0.68 1se9A2 LEU 14 HD23 0.24 -0.01 -0.21 -0.04 0.89 0.87 1se9A2 THR 15 H 0.02 0.18 0.28 -0.55 8.28 8.21 1se9A2 THR 15 HA 0.06 0.14 0.44 -0.75 4.39 4.28 1se9A2 THR 15 HB 0.02 0.01 0.15 -0.04 4.32 4.46 1se9A2 THR 15 HG23 0.02 0.03 0.10 -0.04 1.22 1.33 1se9A2 ASP 16 H 0.07 0.01 -0.24 -0.55 8.40 7.69 1se9A2 ASP 16 HA 0.05 0.15 0.42 -0.75 4.63 4.50 1se9A2 ASP 16 HB2 0.10 -0.06 0.01 -0.04 2.71 2.72 1se9A2 ASP 16 HB3 0.07 0.06 0.10 -0.04 2.70 2.88 1se9A2 GLY 17 H 0.07 0.33 -0.61 -0.55 8.43 7.67 1se9A2 GLY 17 HA2 0.06 0.05 0.23 -0.51 4.01 3.84 1se9A2 GLY 17 HA3 0.05 0.13 0.58 -0.51 4.01 4.25 1se9A2 SER 18 H 0.08 -0.07 -0.18 -0.55 8.46 7.74 1se9A2 SER 18 HA 0.05 0.21 0.83 -0.75 4.49 4.83 1se9A2 SER 18 HB2 0.13 -0.11 -0.01 -0.04 3.95 3.92 1se9A2 SER 18 HB3 0.08 0.07 0.05 -0.04 3.93 4.08 1se9A2 ASP 19 H 0.06 0.25 0.20 -0.55 8.40 8.36 1se9A2 ASP 19 HA 0.10 0.16 1.13 -0.75 4.63 5.26 1se9A2 ASP 19 HB2 0.04 0.13 0.03 -0.04 2.71 2.88 1se9A2 ASP 19 HB3 0.03 -0.02 -0.14 -0.04 2.70 2.53 1se9A2 ILE 20 H 0.15 0.87 0.39 -0.55 8.25 9.12 1se9A2 ILE 20 HA 0.11 0.13 0.94 -0.75 4.18 4.60 1se9A2 ILE 20 HB 0.34 -0.09 0.17 -0.04 1.89 2.27 1se9A2 ILE 20 HG12 0.17 0.05 -0.08 -0.04 1.49 1.59 1se9A2 ILE 20 HG13 0.23 -0.08 -0.19 -0.04 1.21 1.12 1se9A2 ILE 20 HG23 0.19 0.06 -0.01 -0.04 0.93 1.13 1se9A2 ILE 20 HD13 0.27 0.00 -0.06 -0.04 0.88 1.05 1se9A2 GLY 21 H 0.08 0.10 0.15 -0.55 8.43 8.21 1se9A2 GLY 21 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1se9A2 GLY 21 HA3 0.05 0.03 0.32 -0.51 4.01 3.90 1se9A2 PRO 22 HA 0.03 0.32 0.36 -0.51 4.44 4.64 1se9A2 PRO 22 HB2 0.01 -0.02 -0.22 -0.04 2.28 2.01 1se9A2 PRO 22 HB3 -0.00 -0.00 -0.22 -0.04 2.02 1.75 1se9A2 PRO 22 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1se9A2 PRO 22 HG3 0.00 0.02 -0.01 -0.04 2.03 2.00 1se9A2 PRO 22 HD2 0.02 0.06 0.19 -0.04 3.68 3.90 1se9A2 PRO 22 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 1se9A2 LYS 23 H 0.11 0.61 0.36 -0.55 8.42 8.95 1se9A2 LYS 23 HA -0.06 0.13 0.73 -0.75 4.32 4.36 1se9A2 LYS 23 HB2 0.00 0.10 -0.14 -0.04 1.87 1.80 1se9A2 LYS 23 HB3 -0.31 -0.00 0.01 -0.04 1.79 1.45 1se9A2 LYS 23 HG2 -0.13 -0.04 0.07 -0.04 1.46 1.33 1se9A2 LYS 23 HG3 -0.13 0.01 -0.02 -0.04 1.46 1.27 1se9A2 LYS 23 HD2 -0.43 0.01 -0.06 -0.04 1.69 1.17 1se9A2 LYS 23 HD3 -0.25 0.00 -0.01 -0.04 1.68 1.38 1se9A2 LYS 23 HE2 -0.42 -0.03 -0.06 -0.04 2.99 2.44 1se9A2 LYS 23 HE3 -1.83 -0.07 -0.24 -0.04 2.99 0.82 1se9A2 ALA 24 H -0.16 0.15 0.06 -0.55 8.40 7.90 1se9A2 ALA 24 HA 0.02 0.17 0.56 -0.75 4.34 4.34 1se9A2 ALA 24 HB3 -0.05 -0.00 -0.16 -0.04 1.41 1.16 1se9A2 PHE 25 H 0.23 0.96 0.28 -0.55 8.34 9.25 1se9A2 PHE 25 HA 0.00 0.18 0.79 -0.75 4.62 4.85 1se9A2 PHE 25 HB2 -0.02 -0.02 0.02 -0.04 3.15 3.08 1se9A2 PHE 25 HB3 0.00 0.01 -0.01 -0.04 3.06 3.03 1se9A2 PHE 25 HD2 -0.01 0.02 0.04 -0.04 7.28 7.29 1se9A2 PHE 25 HE2 0.02 0.12 0.07 -0.04 7.38 7.55 1se9A2 PHE 25 HZ 0.24 0.03 -0.06 -0.04 7.32 7.48 1se9A2 PRO 26 HA 0.06 0.05 0.74 -0.51 4.44 4.78 1se9A2 PRO 26 HB2 0.06 -0.09 0.06 -0.04 2.28 2.28 1se9A2 PRO 26 HB3 0.05 0.08 0.13 -0.04 2.02 2.24 1se9A2 PRO 26 HG2 0.05 0.07 0.07 -0.04 2.03 2.18 1se9A2 PRO 26 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1se9A2 PRO 26 HD2 0.12 0.10 0.22 -0.04 3.68 4.08 1se9A2 PRO 26 HD3 0.04 0.25 0.10 -0.04 3.65 4.00 1se9A2 ASP 27 H 0.05 0.20 0.25 -0.55 8.40 8.35 1se9A2 ASP 27 HA 0.03 0.19 0.42 -0.75 4.63 4.52 1se9A2 ASP 27 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 1se9A2 ASP 27 HB3 0.03 0.05 0.11 -0.04 2.70 2.85 1se9A2 ALA 28 H 0.04 0.03 -0.41 -0.55 8.40 7.51 1se9A2 ALA 28 HA 0.03 0.01 0.64 -0.75 4.34 4.27 1se9A2 ALA 28 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 1se9A2 THR 29 H 0.05 0.41 -0.50 -0.55 8.28 7.69 1se9A2 THR 29 HA 0.04 0.04 0.45 -0.75 4.39 4.17 1se9A2 THR 29 HB 0.10 0.02 0.13 -0.04 4.32 4.53 1se9A2 THR 29 HG23 0.07 0.05 -0.12 -0.04 1.22 1.18 1se9A2 THR 30 H 0.03 0.12 0.20 -0.55 8.28 8.08 1se9A2 THR 30 HA 0.00 0.16 0.69 -0.75 4.39 4.49 1se9A2 THR 30 HB 0.00 0.10 0.15 -0.04 4.32 4.54 1se9A2 THR 30 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 1se9A2 VAL 31 H -0.03 0.98 0.37 -0.55 8.24 9.02 1se9A2 VAL 31 HA -0.07 0.06 0.43 -0.75 4.13 3.79 1se9A2 VAL 31 HB -0.06 0.14 -0.19 -0.04 2.12 1.96 1se9A2 VAL 31 HG13 -0.12 0.02 -0.24 -0.04 0.97 0.59 1se9A2 VAL 31 HG23 -0.15 -0.00 -0.29 -0.04 0.95 0.47 1se9A2 SER 32 H -0.02 0.32 -0.08 -0.55 8.46 8.13 1se9A2 SER 32 HA -0.02 0.07 0.50 -0.75 4.49 4.29 1se9A2 SER 32 HB2 -0.01 0.31 0.21 -0.04 3.95 4.42 1se9A2 SER 32 HB3 0.00 -0.08 0.14 -0.04 3.93 3.94 1se9A2 ALA 33 H 0.02 0.10 -0.23 -0.55 8.40 7.74 1se9A2 ALA 33 HA 0.04 0.06 0.28 -0.75 4.34 3.97 1se9A2 ALA 33 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1se9A2 LEU 34 H 0.02 0.35 -0.41 -0.55 8.37 7.78 1se9A2 LEU 34 HA 0.11 0.06 0.35 -0.75 4.35 4.12 1se9A2 LEU 34 HB2 -0.10 0.02 0.00 -0.04 1.64 1.52 1se9A2 LEU 34 HB3 -0.05 0.12 0.16 -0.04 1.64 1.83 1se9A2 LEU 34 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 1se9A2 LEU 34 HD13 -0.57 -0.01 -0.07 -0.04 0.93 0.24 1se9A2 LEU 34 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.55 1se9A2 LYS 35 H -0.01 0.65 -0.13 -0.55 8.42 8.38 1se9A2 LYS 35 HA -0.09 0.03 0.38 -0.75 4.32 3.90 1se9A2 LYS 35 HB2 -0.05 0.06 0.10 -0.04 1.87 1.94 1se9A2 LYS 35 HB3 -0.04 0.03 0.15 -0.04 1.79 1.89 1se9A2 LYS 35 HG2 -0.11 -0.08 -0.15 -0.04 1.46 1.08 1se9A2 LYS 35 HG3 -0.10 -0.04 -0.10 -0.04 1.46 1.18 1se9A2 LYS 35 HD2 -0.06 -0.07 0.12 -0.04 1.69 1.63 1se9A2 LYS 35 HD3 -0.09 0.08 -0.07 -0.04 1.68 1.56 1se9A2 LYS 35 HE2 -0.06 -0.16 -0.13 -0.04 2.99 2.60 1se9A2 LYS 35 HE3 -0.05 -0.06 0.01 -0.04 2.99 2.85 1se9A2 GLU 36 H -0.01 0.76 -0.02 -0.55 8.60 8.78 1se9A2 GLU 36 HA -0.03 -0.02 0.36 -0.75 4.29 3.85 1se9A2 GLU 36 HB2 0.02 0.03 0.09 -0.04 2.09 2.19 1se9A2 GLU 36 HB3 0.01 -0.01 -0.00 -0.04 1.99 1.95 1se9A2 GLU 36 HG2 -0.01 0.07 0.08 -0.04 2.34 2.43 1se9A2 GLU 36 HG3 0.00 -0.07 -0.08 -0.04 2.34 2.15 1se9A2 THR 37 H 0.06 0.41 -0.59 -0.55 8.28 7.61 1se9A2 THR 37 HA 0.06 0.04 0.51 -0.75 4.39 4.25 1se9A2 THR 37 HB 0.38 0.21 0.15 -0.04 4.32 5.01 1se9A2 THR 37 HG23 0.23 -0.02 -0.07 -0.04 1.22 1.32 1se9A2 VAL 38 H -0.22 0.37 -0.15 -0.55 8.24 7.70 1se9A2 VAL 38 HA -0.33 0.04 0.35 -0.75 4.13 3.43 1se9A2 VAL 38 HB -1.60 0.02 0.07 -0.04 2.12 0.58 1se9A2 VAL 38 HG13 -0.35 0.07 -0.05 -0.04 0.97 0.60 1se9A2 VAL 38 HG23 -0.53 -0.02 -0.05 -0.04 0.95 0.31 1se9A2 ILE 39 H -0.14 0.55 -0.21 -0.55 8.25 7.91 1se9A2 ILE 39 HA -0.07 0.06 0.28 -0.75 4.18 3.69 1se9A2 ILE 39 HB -0.03 0.07 0.03 -0.04 1.89 1.92 1se9A2 ILE 39 HG12 -0.11 0.39 -0.19 -0.04 1.49 1.53 1se9A2 ILE 39 HG13 -0.08 -0.21 -0.28 -0.04 1.21 0.61 1se9A2 ILE 39 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 1se9A2 ILE 39 HD13 -0.18 -0.01 -0.35 -0.04 0.88 0.29 1se9A2 SER 40 H 0.00 0.36 -0.39 -0.55 8.46 7.89 1se9A2 SER 40 HA 0.04 0.04 0.43 -0.75 4.49 4.26 1se9A2 SER 40 HB2 0.03 0.08 0.16 -0.04 3.95 4.18 1se9A2 SER 40 HB3 0.03 -0.09 0.04 -0.04 3.93 3.86 1se9A2 GLU 41 H 0.04 0.49 -0.10 -0.55 8.60 8.48 1se9A2 GLU 41 HA 0.05 -0.04 0.37 -0.75 4.29 3.92 1se9A2 GLU 41 HB2 0.06 0.06 0.13 -0.04 2.09 2.29 1se9A2 GLU 41 HB3 0.09 -0.10 0.00 -0.04 1.99 1.94 1se9A2 GLU 41 HG2 0.06 0.24 0.05 -0.04 2.34 2.65 1se9A2 GLU 41 HG3 0.12 -0.08 -0.05 -0.04 2.34 2.30 1se9A2 TRP 42 H 0.24 0.39 -0.38 -0.55 7.97 7.66 1se9A2 TRP 42 HA -0.03 -0.08 0.36 -0.75 4.62 4.12 1se9A2 TRP 42 HB2 -0.07 0.07 0.10 -0.04 3.23 3.29 1se9A2 TRP 42 HB3 -0.04 0.18 0.08 -0.04 3.23 3.40 1se9A2 TRP 42 HD1 -0.02 0.15 -0.10 -0.04 7.22 7.21 1se9A2 TRP 42 HE1 -0.02 0.09 0.01 -0.04 10.20 10.24 1se9A2 TRP 42 HE3 -0.05 0.03 -0.04 -0.04 7.59 7.49 1se9A2 TRP 42 HZ2 -0.01 -0.04 0.01 -0.04 7.44 7.36 1se9A2 TRP 42 HZ3 -0.01 -0.07 -0.07 -0.04 7.13 6.95 1se9A2 TRP 42 HH2 -0.00 -0.09 -0.02 -0.04 7.19 7.03 1se9A2 PRO 43 HA -0.09 0.06 0.39 -0.51 4.44 4.29 1se9A2 PRO 43 HB2 -0.27 -0.16 0.08 -0.04 2.28 1.89 1se9A2 PRO 43 HB3 -0.16 -0.01 0.15 -0.04 2.02 1.96 1se9A2 PRO 43 HG2 -0.44 -0.02 0.11 -0.04 2.03 1.63 1se9A2 PRO 43 HG3 -0.23 0.08 0.15 -0.04 2.03 1.98 1se9A2 PRO 43 HD2 -1.25 0.04 0.21 -0.04 3.68 2.63 1se9A2 PRO 43 HD3 -0.37 0.21 0.28 -0.04 3.65 3.73 1se9A2 ARG 44 H -0.03 0.14 0.22 -0.55 8.46 8.24 1se9A2 ARG 44 HA 0.04 0.26 0.59 -0.75 4.34 4.47 1se9A2 ARG 44 HB2 0.01 -0.00 0.09 -0.04 1.90 1.96 1se9A2 ARG 44 HB3 0.02 0.08 0.14 -0.04 1.80 1.99 1se9A2 ARG 44 HG2 -0.00 0.00 0.03 -0.04 1.67 1.66 1se9A2 ARG 44 HG3 -0.01 -0.05 0.13 -0.04 1.67 1.69 1se9A2 ARG 44 HD2 -0.02 0.06 -0.39 -0.04 3.22 2.83 1se9A2 ARG 44 HD3 -0.01 0.01 -0.14 -0.04 3.22 3.04 1se9A2 GLU 45 H -0.06 -0.03 -0.19 -0.55 8.60 7.77 1se9A2 GLU 45 HA -0.03 0.09 0.44 -0.75 4.29 4.04 1se9A2 GLU 45 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.05 1se9A2 GLU 45 HB3 -0.09 -0.02 0.02 -0.04 1.99 1.86 1se9A2 GLU 45 HG2 -0.06 0.00 -0.13 -0.04 2.34 2.11 1se9A2 GLU 45 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 1se9A2 LYS 46 H -0.12 0.15 -0.60 -0.55 8.42 7.29 1se9A2 LYS 46 HA -0.11 -0.06 0.36 -0.75 4.32 3.75 1se9A2 LYS 46 HB2 -0.57 -0.12 0.09 -0.04 1.87 1.24 1se9A2 LYS 46 HB3 -0.29 0.29 0.03 -0.04 1.79 1.78 1se9A2 LYS 46 HG2 -1.17 -0.05 0.02 -0.04 1.46 0.22 1se9A2 LYS 46 HG3 0.15 0.25 -0.03 -0.04 1.46 1.79 1se9A2 LYS 46 HD2 -0.36 -0.03 0.03 -0.04 1.69 1.28 1se9A2 LYS 46 HD3 -0.14 -0.05 0.03 -0.04 1.68 1.48 1se9A2 LYS 46 HE2 0.03 0.00 0.11 -0.04 2.99 3.10 1se9A2 LYS 46 HE3 -0.08 0.01 0.12 -0.04 2.99 3.01 1se9A2 GLU 47 H 0.02 0.03 0.15 -0.55 8.60 8.25 1se9A2 GLU 47 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1se9A2 GLU 47 HB2 0.09 -0.05 0.01 -0.04 2.09 2.09 1se9A2 GLU 47 HB3 0.06 -0.00 -0.04 -0.04 1.99 1.97 1se9A2 GLU 47 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 1se9A2 GLU 47 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 1se9A2 ASN 48 H 0.07 0.09 0.02 -0.55 8.53 8.17 1se9A2 ASN 48 HA 0.18 0.34 0.28 -0.75 4.76 4.80 1se9A2 ASN 48 HB2 0.05 -0.08 0.14 -0.04 2.88 2.95 1se9A2 ASN 48 HB3 0.04 -0.06 0.03 -0.04 2.79 2.75 1se9A2 ASN 48 HD21 0.11 -0.05 -0.24 -0.04 7.03 6.82 1se9A2 ASN 48 HD22 0.09 0.05 -0.02 -0.04 7.74 7.82 1se9A2 GLY 49 H 0.20 0.69 -0.15 -0.55 8.43 8.63 1se9A2 GLY 49 HA2 0.02 0.08 0.69 -0.51 4.01 4.29 1se9A2 GLY 49 HA3 0.05 -0.01 0.24 -0.51 4.01 3.77 1se9A2 PRO 50 HA -0.30 0.02 0.48 -0.51 4.44 4.13 1se9A2 PRO 50 HB2 -1.38 0.13 0.12 -0.04 2.28 1.10 1se9A2 PRO 50 HB3 -0.82 0.00 -0.04 -0.04 2.02 1.11 1se9A2 PRO 50 HG2 -2.61 0.04 0.01 -0.04 2.03 -0.57 1se9A2 PRO 50 HG3 -0.76 -0.03 -0.04 -0.04 2.03 1.16 1se9A2 PRO 50 HD2 0.01 0.20 0.15 -0.04 3.68 4.00 1se9A2 PRO 50 HD3 -0.17 0.03 0.03 -0.04 3.65 3.49 1se9A2 LYS 51 H -0.11 0.22 0.05 -0.55 8.42 8.02 1se9A2 LYS 51 HA -0.00 0.21 0.63 -0.75 4.32 4.40 1se9A2 LYS 51 HB2 -0.02 0.25 -0.03 -0.04 1.87 2.03 1se9A2 LYS 51 HB3 -0.03 -0.19 0.19 -0.04 1.79 1.71 1se9A2 LYS 51 HG2 -0.01 -0.07 -0.15 -0.04 1.46 1.20 1se9A2 LYS 51 HG3 0.01 0.03 0.01 -0.04 1.46 1.48 1se9A2 LYS 51 HD2 -0.00 0.10 0.04 -0.04 1.69 1.79 1se9A2 LYS 51 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.57 1se9A2 LYS 51 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.89 1se9A2 LYS 51 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1se9A2 THR 52 H -0.06 0.08 0.19 -0.55 8.28 7.94 1se9A2 THR 52 HA -0.04 0.35 0.85 -0.75 4.39 4.80 1se9A2 THR 52 HB -0.03 -0.10 0.18 -0.04 4.32 4.34 1se9A2 THR 52 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 1se9A2 VAL 53 H -0.04 0.23 0.13 -0.55 8.24 8.01 1se9A2 VAL 53 HA -0.07 0.14 0.38 -0.75 4.13 3.83 1se9A2 VAL 53 HB -0.03 0.04 0.10 -0.04 2.12 2.18 1se9A2 VAL 53 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.91 1se9A2 VAL 53 HG23 -0.03 0.00 0.04 -0.04 0.95 0.92 1se9A2 LYS 54 H -0.03 -0.03 -0.29 -0.55 8.42 7.51 1se9A2 LYS 54 HA -0.03 0.12 0.49 -0.75 4.32 4.15 1se9A2 LYS 54 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.85 1se9A2 LYS 54 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.73 1se9A2 LYS 54 HG2 -0.02 0.06 -0.22 -0.04 1.46 1.24 1se9A2 LYS 54 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1se9A2 LYS 54 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1se9A2 LYS 54 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1se9A2 LYS 54 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 1se9A2 LYS 54 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1se9A2 GLU 55 H -0.05 -0.05 -0.21 -0.55 8.60 7.75 1se9A2 GLU 55 HA -0.04 0.10 0.37 -0.75 4.29 3.96 1se9A2 GLU 55 HB2 -0.06 -0.21 0.22 -0.04 2.09 2.00 1se9A2 GLU 55 HB3 -0.05 0.23 0.15 -0.04 1.99 2.28 1se9A2 GLU 55 HG2 -0.03 -0.15 0.06 -0.04 2.34 2.18 1se9A2 GLU 55 HG3 -0.03 0.06 0.09 -0.04 2.34 2.42 1se9A2 VAL 56 H -0.08 0.22 -0.21 -0.55 8.24 7.61 1se9A2 VAL 56 HA -0.11 0.12 0.79 -0.75 4.13 4.17 1se9A2 VAL 56 HB -0.14 -0.01 0.01 -0.04 2.12 1.94 1se9A2 VAL 56 HG13 -0.18 0.01 -0.15 -0.04 0.97 0.60 1se9A2 VAL 56 HG23 -0.23 0.00 -0.06 -0.04 0.95 0.63 1se9A2 LYS 57 H -0.07 0.40 0.30 -0.55 8.42 8.49 1se9A2 LYS 57 HA -0.05 0.23 0.98 -0.75 4.32 4.73 1se9A2 LYS 57 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 1se9A2 LYS 57 HB3 -0.02 -0.04 -0.03 -0.04 1.79 1.65 1se9A2 LYS 57 HG2 -0.03 0.01 -0.03 -0.04 1.46 1.37 1se9A2 LYS 57 HG3 -0.04 0.10 -0.29 -0.04 1.46 1.19 1se9A2 LYS 57 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.56 1se9A2 LYS 57 HD3 -0.02 -0.05 -0.06 -0.04 1.68 1.51 1se9A2 LYS 57 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1se9A2 LYS 57 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1se9A2 LEU 58 H -0.04 0.25 0.17 -0.55 8.37 8.21 1se9A2 LEU 58 HA -0.00 0.25 1.09 -0.75 4.35 4.93 1se9A2 LEU 58 HB2 -0.04 -0.00 -0.08 -0.04 1.64 1.48 1se9A2 LEU 58 HB3 -0.06 0.04 0.14 -0.04 1.64 1.71 1se9A2 LEU 58 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 1se9A2 LEU 58 HD13 -0.05 0.01 -0.21 -0.04 0.93 0.64 1se9A2 LEU 58 HD23 0.12 0.03 -0.17 -0.04 0.89 0.82 1se9A2 ILE 59 H 0.04 0.92 0.36 -0.55 8.25 9.02 1se9A2 ILE 59 HA 0.03 0.31 1.09 -0.75 4.18 4.85 1se9A2 ILE 59 HB 0.03 0.02 0.01 -0.04 1.89 1.92 1se9A2 ILE 59 HG12 0.01 0.02 -0.34 -0.04 1.49 1.14 1se9A2 ILE 59 HG13 0.00 -0.07 -0.45 -0.04 1.21 0.66 1se9A2 ILE 59 HG23 0.00 -0.02 -0.29 -0.04 0.93 0.59 1se9A2 ILE 59 HD13 -0.01 0.01 -0.20 -0.04 0.88 0.64 1se9A2 SER 60 H 0.10 0.77 0.32 -0.55 8.46 9.10 1se9A2 SER 60 HA 0.14 0.10 0.87 -0.75 4.49 4.85 1se9A2 SER 60 HB2 0.02 -0.00 -0.09 -0.04 3.95 3.83 1se9A2 SER 60 HB3 0.17 0.04 0.07 -0.04 3.93 4.17 1se9A2 ALA 61 H 0.10 0.21 0.16 -0.55 8.40 8.32 1se9A2 ALA 61 HA 0.03 0.06 0.32 -0.75 4.34 3.99 1se9A2 ALA 61 HB3 0.03 0.07 0.05 -0.04 1.41 1.53 1se9A2 GLY 62 H 0.01 0.00 -0.33 -0.55 8.43 7.56 1se9A2 GLY 62 HA2 -0.03 -0.01 0.18 -0.51 4.01 3.64 1se9A2 GLY 62 HA3 -0.02 0.13 0.50 -0.51 4.01 4.11 1se9A2 LYS 63 H 0.07 0.20 -0.34 -0.55 8.42 7.80 1se9A2 LYS 63 HA 0.04 0.17 0.89 -0.75 4.32 4.66 1se9A2 LYS 63 HB2 0.02 0.06 -0.17 -0.04 1.87 1.75 1se9A2 LYS 63 HB3 0.17 0.13 0.04 -0.04 1.79 2.09 1se9A2 LYS 63 HG2 0.16 0.07 -0.14 -0.04 1.46 1.52 1se9A2 LYS 63 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1se9A2 LYS 63 HD2 -0.34 -0.01 -0.06 -0.04 1.69 1.24 1se9A2 LYS 63 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.51 1se9A2 LYS 63 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.84 1se9A2 LYS 63 HE3 -0.25 0.03 -0.00 -0.04 2.99 2.73 1se9A2 VAL 64 H 0.06 0.18 0.13 -0.55 8.24 8.06 1se9A2 VAL 64 HA 0.03 0.21 0.85 -0.75 4.13 4.46 1se9A2 VAL 64 HB 0.03 -0.03 0.12 -0.04 2.12 2.20 1se9A2 VAL 64 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 1se9A2 VAL 64 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 1se9A2 LEU 65 H -0.06 0.64 0.34 -0.55 8.37 8.75 1se9A2 LEU 65 HA 0.00 0.15 1.15 -0.75 4.35 4.90 1se9A2 LEU 65 HB2 -0.47 -0.01 -0.08 -0.04 1.64 1.04 1se9A2 LEU 65 HB3 -1.52 0.05 -0.01 -0.04 1.64 0.13 1se9A2 LEU 65 HG -0.22 -0.02 0.02 -0.04 1.64 1.38 1se9A2 LEU 65 HD13 -0.46 -0.01 -0.11 -0.04 0.93 0.31 1se9A2 LEU 65 HD23 -0.20 0.03 -0.11 -0.04 0.89 0.57 1se9A2 GLU 66 H 0.02 0.22 0.16 -0.55 8.60 8.44 1se9A2 GLU 66 HA -0.02 0.11 0.44 -0.75 4.29 4.07 1se9A2 GLU 66 HB2 0.02 0.00 0.13 -0.04 2.09 2.21 1se9A2 GLU 66 HB3 0.00 -0.07 0.06 -0.04 1.99 1.94 1se9A2 GLU 66 HG2 0.01 0.03 -0.01 -0.04 2.34 2.32 1se9A2 GLU 66 HG3 0.04 0.15 0.02 -0.04 2.34 2.51 1se9A2 ASN 67 H -0.02 0.25 0.19 -0.55 8.53 8.40 1se9A2 ASN 67 HA -0.03 -0.02 0.15 -0.75 4.76 4.10 1se9A2 ASN 67 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.84 1se9A2 ASN 67 HB3 -0.03 0.16 0.10 -0.04 2.79 2.98 1se9A2 ASN 67 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.90 1se9A2 ASN 67 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1se9A2 SER 68 H -0.01 0.04 -0.41 -0.55 8.46 7.54 1se9A2 SER 68 HA 0.00 0.13 0.58 -0.75 4.49 4.44 1se9A2 SER 68 HB2 0.01 0.04 0.10 -0.04 3.95 4.06 1se9A2 SER 68 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1se9A2 LYS 69 H -0.00 0.45 -0.28 -0.55 8.42 8.04 1se9A2 LYS 69 HA 0.02 0.18 0.88 -0.75 4.32 4.65 1se9A2 LYS 69 HB2 0.03 0.10 0.07 -0.04 1.87 2.02 1se9A2 LYS 69 HB3 0.06 0.05 0.10 -0.04 1.79 1.96 1se9A2 LYS 69 HG2 0.04 0.06 -0.05 -0.04 1.46 1.46 1se9A2 LYS 69 HG3 0.03 -0.15 -0.16 -0.04 1.46 1.14 1se9A2 LYS 69 HD2 0.09 -0.11 0.05 -0.04 1.69 1.69 1se9A2 LYS 69 HD3 0.11 0.10 -0.04 -0.04 1.68 1.80 1se9A2 LYS 69 HE2 0.04 0.03 -0.02 -0.04 2.99 3.00 1se9A2 LYS 69 HE3 0.04 -0.07 -0.01 -0.04 2.99 2.91 1se9A2 THR 70 H 0.03 0.14 0.18 -0.55 8.28 8.08 1se9A2 THR 70 HA 0.00 0.12 0.97 -0.75 4.39 4.73 1se9A2 THR 70 HB 0.02 0.08 -0.11 -0.04 4.32 4.27 1se9A2 THR 70 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 1se9A2 VAL 71 H 0.00 0.74 0.11 -0.55 8.24 8.55 1se9A2 VAL 71 HA 0.01 0.07 0.47 -0.75 4.13 3.93 1se9A2 VAL 71 HB 0.00 0.34 0.27 -0.04 2.12 2.69 1se9A2 VAL 71 HG13 0.01 -0.02 -0.04 -0.04 0.97 0.89 1se9A2 VAL 71 HG23 -0.09 0.04 -0.06 -0.04 0.95 0.79 1se9A2 LYS 72 H 0.03 0.27 0.02 -0.55 8.42 8.19 1se9A2 LYS 72 HA 0.04 0.04 0.32 -0.75 4.32 3.97 1se9A2 LYS 72 HB2 0.03 -0.03 0.08 -0.04 1.87 1.90 1se9A2 LYS 72 HB3 0.03 0.07 -0.12 -0.04 1.79 1.72 1se9A2 LYS 72 HG2 0.03 -0.07 -0.29 -0.04 1.46 1.09 1se9A2 LYS 72 HG3 0.02 0.01 -0.04 -0.04 1.46 1.42 1se9A2 LYS 72 HD2 0.02 0.05 -0.06 -0.04 1.69 1.67 1se9A2 LYS 72 HD3 0.03 0.02 -0.08 -0.04 1.68 1.60 1se9A2 LYS 72 HE2 0.02 0.03 -0.03 -0.04 2.99 2.96 1se9A2 LYS 72 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 1se9A2 ASP 73 H 0.05 0.04 -0.41 -0.55 8.40 7.54 1se9A2 ASP 73 HA 0.03 0.13 0.46 -0.75 4.63 4.50 1se9A2 ASP 73 HB2 0.04 -0.08 0.11 -0.04 2.71 2.74 1se9A2 ASP 73 HB3 0.06 0.01 0.12 -0.04 2.70 2.86 1se9A2 TYR 74 H 0.16 0.16 -0.41 -0.55 8.29 7.65 1se9A2 TYR 74 HA -0.01 0.05 0.52 -0.75 4.56 4.37 1se9A2 TYR 74 HB2 -0.01 -0.03 0.06 -0.04 3.06 3.04 1se9A2 TYR 74 HB3 -0.01 0.13 0.13 -0.04 2.98 3.18 1se9A2 TYR 74 HD2 -0.01 -0.01 -0.06 -0.04 7.15 7.03 1se9A2 TYR 74 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1se9A2 ARG 75 H 0.09 0.11 -0.38 -0.55 8.46 7.72 1se9A2 ARG 75 HA 0.00 0.04 0.59 -0.75 4.34 4.22 1se9A2 ARG 75 HB2 0.05 0.02 0.06 -0.04 1.90 1.99 1se9A2 ARG 75 HB3 0.03 -0.01 -0.00 -0.04 1.80 1.77 1se9A2 ARG 75 HG2 0.12 0.12 -0.09 -0.04 1.67 1.78 1se9A2 ARG 75 HG3 0.05 -0.15 -0.13 -0.04 1.67 1.40 1se9A2 ARG 75 HD2 0.05 0.06 -0.03 -0.04 3.22 3.27 1se9A2 ARG 75 HD3 0.06 -0.06 -0.05 -0.04 3.22 3.12 1se9A2 SER 76 H -0.01 0.13 0.13 -0.55 8.46 8.16 1se9A2 SER 76 HA -0.01 0.27 0.86 -0.75 4.49 4.86 1se9A2 SER 76 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.91 1se9A2 SER 76 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 1se9A2 PRO 77 HA 0.01 -0.06 0.49 -0.51 4.44 4.37 1se9A2 PRO 77 HB2 0.00 0.04 0.07 -0.04 2.28 2.36 1se9A2 PRO 77 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 1se9A2 PRO 77 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 1se9A2 PRO 77 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 1se9A2 PRO 77 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1se9A2 PRO 77 HD3 0.00 0.31 0.15 -0.04 3.65 4.07 1se9A2 VAL 78 H 0.01 0.03 0.30 -0.55 8.24 8.03 1se9A2 VAL 78 HA 0.00 0.27 0.90 -0.75 4.13 4.54 1se9A2 VAL 78 HB 0.00 0.10 -0.08 -0.04 2.12 2.10 1se9A2 VAL 78 HG13 0.01 -0.04 0.03 -0.04 0.97 0.92 1se9A2 VAL 78 HG23 0.00 0.00 0.04 -0.04 0.95 0.95 1se9A2 SER 79 H 0.01 -0.10 0.16 -0.55 8.46 7.99 1se9A2 SER 79 HA 0.01 -0.02 0.29 -0.75 4.49 4.02 1se9A2 SER 79 HB2 0.00 -0.03 -0.11 -0.04 3.95 3.77 1se9A2 SER 79 HB3 0.00 0.25 0.05 -0.04 3.93 4.19 1se9A2 ASN 80 H 0.01 0.07 -0.11 -0.55 8.53 7.95 1se9A2 ASN 80 HA 0.01 0.11 0.78 -0.75 4.76 4.91 1se9A2 ASN 80 HB2 0.01 0.12 -0.26 -0.04 2.88 2.71 1se9A2 ASN 80 HB3 0.01 -0.03 -0.10 -0.04 2.79 2.62 1se9A2 ASN 80 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 1se9A2 ASN 80 HD22 0.01 -0.06 0.00 -0.04 7.74 7.65 1se9A2 LEU 81 H 0.01 0.12 0.10 -0.55 8.37 8.06 1se9A2 LEU 81 HA 0.02 0.13 0.64 -0.75 4.35 4.38 1se9A2 LEU 81 HB2 0.01 0.03 0.04 -0.04 1.64 1.68 1se9A2 LEU 81 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1se9A2 LEU 81 HG 0.02 0.04 -0.02 -0.04 1.64 1.64 1se9A2 LEU 81 HD13 0.02 0.01 -0.10 -0.04 0.93 0.82 1se9A2 LEU 81 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1se9A2 ALA 82 H 0.01 0.21 0.03 -0.55 8.40 8.12 1se9A2 ALA 82 HA 0.01 0.14 0.73 -0.75 4.34 4.47 1se9A2 ALA 82 HB3 0.01 0.05 -0.05 -0.04 1.41 1.38 1se9A2 GLY 83 H 0.01 0.21 0.01 -0.55 8.43 8.11 1se9A2 GLY 83 HA2 0.01 0.16 0.66 -0.51 4.01 4.33 1se9A2 GLY 83 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1se9A2 ALA 84 H 0.01 0.32 -0.71 -0.55 8.40 7.47 1se9A2 ALA 84 HA 0.00 0.18 0.87 -0.75 4.34 4.64 1se9A2 ALA 84 HB3 0.00 0.01 -0.05 -0.04 1.41 1.33 1se9A2 VAL 85 H -0.00 0.13 0.12 -0.55 8.24 7.93 1se9A2 VAL 85 HA -0.01 0.19 0.80 -0.75 4.13 4.36 1se9A2 VAL 85 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1se9A2 VAL 85 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1se9A2 VAL 85 HG23 -0.00 0.00 -0.03 -0.04 0.95 0.88 1se9A2 THR 86 H -0.03 0.70 0.35 -0.55 8.28 8.75 1se9A2 THR 86 HA -0.03 0.12 0.78 -0.75 4.39 4.50 1se9A2 THR 86 HB -0.08 -0.02 0.14 -0.04 4.32 4.33 1se9A2 THR 86 HG23 -0.06 -0.01 -0.15 -0.04 1.22 0.96 1se9A2 THR 87 H -0.05 0.22 0.17 -0.55 8.28 8.07 1se9A2 THR 87 HA -0.13 0.30 1.10 -0.75 4.39 4.90 1se9A2 THR 87 HB -0.08 -0.03 0.13 -0.04 4.32 4.30 1se9A2 THR 87 HG23 -0.17 0.01 -0.17 -0.04 1.22 0.85 1se9A2 MET 88 H -0.19 0.71 0.35 -0.55 8.47 8.80 1se9A2 MET 88 HA -0.03 0.18 1.13 -0.75 4.52 5.04 1se9A2 MET 88 HB2 -0.16 0.00 -0.01 -0.04 2.15 1.95 1se9A2 MET 88 HB3 -0.04 0.03 -0.07 -0.04 2.03 1.91 1se9A2 MET 88 HG2 -0.06 0.01 -0.13 -0.04 2.63 2.41 1se9A2 MET 88 HG3 -0.16 -0.03 -0.33 -0.04 2.56 1.99 1se9A2 MET 88 HE3 -0.13 -0.00 -0.12 -0.04 2.10 1.81 1se9A2 HIS 89 H 0.15 0.67 0.40 -0.55 8.41 9.08 1se9A2 HIS 89 HA 0.03 0.27 0.85 -0.75 4.63 5.03 1se9A2 HIS 89 HB2 0.01 -0.02 0.19 -0.04 3.26 3.39 1se9A2 HIS 89 HB3 0.01 0.04 -0.05 -0.04 3.20 3.15 1se9A2 HIS 89 HD2 0.01 -0.03 0.10 -0.04 6.97 7.00 1se9A2 HIS 89 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 1se9A2 VAL 90 H 0.07 0.89 0.36 -0.55 8.24 9.01 1se9A2 VAL 90 HA 0.01 0.17 0.99 -0.75 4.13 4.54 1se9A2 VAL 90 HB -0.02 -0.11 -0.01 -0.04 2.12 1.94 1se9A2 VAL 90 HG13 -0.20 0.01 -0.19 -0.04 0.97 0.55 1se9A2 VAL 90 HG23 0.08 0.01 -0.13 -0.04 0.95 0.87 1se9A2 ILE 91 H -0.03 0.81 0.34 -0.55 8.25 8.82 1se9A2 ILE 91 HA -0.01 0.05 0.81 -0.75 4.18 4.28 1se9A2 ILE 91 HB -0.03 0.05 0.14 -0.04 1.89 2.02 1se9A2 ILE 91 HG12 0.02 0.05 -0.25 -0.04 1.49 1.27 1se9A2 ILE 91 HG13 -0.01 -0.02 -0.16 -0.04 1.21 0.99 1se9A2 ILE 91 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.65 1se9A2 ILE 91 HD13 0.01 0.02 -0.17 -0.04 0.88 0.69 1se9A2 ILE 92 H -0.04 0.15 0.16 -0.55 8.25 7.97 1se9A2 ILE 92 HA -0.13 0.15 0.56 -0.75 4.18 4.01 1se9A2 ILE 92 HB -0.03 -0.00 0.20 -0.04 1.89 2.02 1se9A2 ILE 92 HG12 -0.05 -0.13 0.10 -0.04 1.49 1.37 1se9A2 ILE 92 HG13 -0.03 -0.00 0.04 -0.04 1.21 1.18 1se9A2 ILE 92 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 1se9A2 ILE 92 HD13 -0.29 0.03 -0.16 -0.04 0.88 0.42 1se9A2 GLN 93 H -0.08 0.34 0.15 -0.55 8.47 8.33 1se9A2 GLN 93 HA -0.03 0.11 1.00 -0.75 4.36 4.69 1se9A2 GLN 93 HB2 -0.05 0.40 0.27 -0.04 2.15 2.73 1se9A2 GLN 93 HB3 -0.03 0.01 -0.00 -0.04 2.02 1.95 1se9A2 GLN 93 HG2 -0.04 -0.09 -0.18 -0.04 2.40 2.05 1se9A2 GLN 93 HG3 -0.03 -0.00 -0.03 -0.04 2.39 2.28 1se9A2 GLN 93 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1se9A2 GLN 93 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1se9A2 ALA 94 H -0.02 0.13 -0.01 -0.55 8.40 7.95 1se9A2 ALA 94 HA -0.02 0.20 0.56 -0.75 4.34 4.32 1se9A2 ALA 94 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1se9A2 PRO 95 HA -0.01 0.02 0.46 -0.51 4.44 4.39 1se9A2 PRO 95 HB2 -0.00 0.06 -0.06 -0.04 2.28 2.23 1se9A2 PRO 95 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.04 1se9A2 PRO 95 HG2 -0.01 0.08 0.13 -0.04 2.03 2.19 1se9A2 PRO 95 HG3 -0.02 -0.06 0.16 -0.04 2.03 2.07 1se9A2 PRO 95 HD2 -0.00 0.11 0.29 -0.04 3.68 4.04 1se9A2 PRO 95 HD3 -0.03 0.39 0.39 -0.04 3.65 4.37 1se9A2 VAL 96 H -0.01 0.07 0.11 -0.55 8.24 7.87 1se9A2 VAL 96 HA -0.00 0.03 0.35 -0.75 4.13 3.76 1se9A2 VAL 96 HB -0.00 0.01 0.13 -0.04 2.12 2.21 1se9A2 VAL 96 HG13 -0.00 -0.01 0.09 -0.04 0.97 1.01 1se9A2 VAL 96 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 1se9A2 THR 97 H 0.00 0.12 0.10 -0.55 8.28 7.96 1se9A2 THR 97 HA 0.00 0.15 0.57 -0.75 4.39 4.35 1se9A2 THR 97 HB 0.00 -0.04 0.22 -0.04 4.32 4.46 1se9A2 THR 97 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 1se9A2 GLU 98 H 0.00 0.61 -0.30 -0.55 8.60 8.37 1se9A2 GLU 98 HA 0.00 -0.02 0.25 -0.75 4.29 3.77 1se9A2 GLU 98 HB2 0.00 0.27 0.31 -0.04 2.09 2.63 1se9A2 GLU 98 HB3 0.00 -0.07 -0.04 -0.04 1.99 1.84 1se9A2 GLU 98 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1se9A2 GLU 98 HG3 0.00 -0.05 -0.23 -0.04 2.34 2.03 1se9A2 LYS 99 H 0.00 0.15 0.05 -0.55 8.42 8.07 1se9A2 LYS 99 HA 0.00 0.14 0.68 -0.75 4.32 4.39 1se9A2 LYS 99 HB2 0.00 0.01 0.11 -0.04 1.87 1.95 1se9A2 LYS 99 HB3 0.00 -0.03 0.20 -0.04 1.79 1.93 1se9A2 LYS 99 HG2 0.00 0.04 -0.11 -0.04 1.46 1.35 1se9A2 LYS 99 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 1se9A2 LYS 99 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 1se9A2 LYS 99 HD3 0.00 0.00 0.02 -0.04 1.68 1.67 1se9A2 LYS 99 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1se9A2 LYS 99 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1se9A2 GLU 100 H 0.00 0.30 0.24 -0.55 8.60 8.59 1se9A2 GLU 100 HA 0.00 0.09 0.53 -0.75 4.29 4.15 1se9A2 GLU 100 HB2 0.00 0.01 0.07 -0.04 2.09 2.12 1se9A2 GLU 100 HB3 0.00 -0.03 0.07 -0.04 1.99 1.98 1se9A2 GLU 100 HG2 0.00 0.13 -0.04 -0.04 2.34 2.38 1se9A2 GLU 100 HG3 0.00 -0.00 0.01 -0.04 2.34 2.30 1se9A2 LYS 101 H 0.00 0.16 0.05 -0.55 8.42 8.08 1se9A2 LYS 101 HA 0.00 0.30 0.76 -0.75 4.32 4.63 1se9A2 LYS 101 HB2 0.00 -0.01 0.09 -0.04 1.87 1.91 1se9A2 LYS 101 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 1se9A2 LYS 101 HG2 0.00 0.07 -0.11 -0.04 1.46 1.38 1se9A2 LYS 101 HG3 0.00 0.00 -0.11 -0.04 1.46 1.31 1se9A2 LYS 101 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 1se9A2 LYS 101 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 1se9A2 LYS 101 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1se9A2 LYS 101 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94